From 3ba15a8eaa0e16490e3de532ca57b8be9bb71114 Mon Sep 17 00:00:00 2001 From: Justas Dauparas Date: Wed, 27 Mar 2024 23:50:30 -0700 Subject: [PATCH] add side chain packing flags --- .gitignore | 129 ++ README.md | 76 +- get_model_params.sh | 5 +- openfold/__init__.py | 6 + openfold/config.py | 558 ++++++ openfold/data/__init__.py | 0 openfold/data/data_modules.py | 721 ++++++++ openfold/data/data_pipeline.py | 826 +++++++++ openfold/data/data_transforms.py | 1212 +++++++++++++ openfold/data/errors.py | 22 + openfold/data/feature_pipeline.py | 116 ++ openfold/data/input_pipeline.py | 208 +++ openfold/data/mmcif_parsing.py | 485 +++++ openfold/data/parsers.py | 388 ++++ openfold/data/templates.py | 1108 +++++++++++ openfold/data/tools/__init__.py | 0 openfold/data/tools/hhblits.py | 175 ++ openfold/data/tools/hhsearch.py | 106 ++ openfold/data/tools/jackhmmer.py | 228 +++ openfold/data/tools/kalign.py | 115 ++ openfold/data/tools/utils.py | 48 + openfold/np/__init__.py | 16 + openfold/np/protein.py | 441 +++++ openfold/np/relax/__init__.py | 16 + openfold/np/relax/amber_minimize.py | 625 +++++++ openfold/np/relax/cleanup.py | 131 ++ openfold/np/relax/relax.py | 93 + openfold/np/relax/utils.py | 86 + openfold/np/residue_constants.py | 1310 +++++++++++++ openfold/resources/__init__.py | 0 openfold/utils/feats.py | 274 +++ openfold/utils/loss.py | 1614 +++++++++++++++++ openfold/utils/rigid_utils.py | 1367 ++++++++++++++ openfold/utils/tensor_utils.py | 121 ++ outputs/sc_default/backbones/1BC8_1.pdb | 782 ++++++++ outputs/sc_default/packed/1BC8_packed_1_1.pdb | 1201 ++++++++++++ outputs/sc_default/packed/1BC8_packed_1_2.pdb | 1201 ++++++++++++ outputs/sc_default/packed/1BC8_packed_1_3.pdb | 1201 ++++++++++++ outputs/sc_default/packed/1BC8_packed_1_4.pdb | 1201 ++++++++++++ outputs/sc_default/seqs/1BC8.fa | 4 + outputs/sc_default_fast/backbones/1BC8_1.pdb | 782 ++++++++ outputs/sc_default_fast/seqs/1BC8.fa | 4 + .../sc_fixed_residues/backbones/1BC8_1.pdb | 782 ++++++++ .../packed/1BC8_packed_1_1.pdb | 1200 ++++++++++++ .../packed/1BC8_packed_1_2.pdb | 1200 ++++++++++++ .../packed/1BC8_packed_1_3.pdb | 1200 ++++++++++++ .../packed/1BC8_packed_1_4.pdb | 1200 ++++++++++++ outputs/sc_fixed_residues/seqs/1BC8.fa | 4 + .../backbones/1BC8_1.pdb | 782 ++++++++ .../packed/1BC8_packed_1_1.pdb | 1200 ++++++++++++ .../packed/1BC8_packed_1_2.pdb | 1200 ++++++++++++ .../packed/1BC8_packed_1_3.pdb | 1200 ++++++++++++ .../packed/1BC8_packed_1_4.pdb | 1200 ++++++++++++ .../seqs/1BC8.fa | 4 + outputs/sc_no_context/backbones/1BC8_1.pdb | 782 ++++++++ .../sc_no_context/packed/1BC8_packed_1_1.pdb | 1201 ++++++++++++ .../sc_no_context/packed/1BC8_packed_1_2.pdb | 1201 ++++++++++++ .../sc_no_context/packed/1BC8_packed_1_3.pdb | 1201 ++++++++++++ .../sc_no_context/packed/1BC8_packed_1_4.pdb | 1201 ++++++++++++ outputs/sc_no_context/seqs/1BC8.fa | 4 + run.py | 188 +- sc_examples.sh | 55 + sc_utils.py | 1158 ++++++++++++ 63 files changed, 37159 insertions(+), 6 deletions(-) create mode 100644 .gitignore create mode 100644 openfold/__init__.py create mode 100644 openfold/config.py create mode 100644 openfold/data/__init__.py create mode 100644 openfold/data/data_modules.py create mode 100644 openfold/data/data_pipeline.py create mode 100644 openfold/data/data_transforms.py create mode 100644 openfold/data/errors.py create mode 100644 openfold/data/feature_pipeline.py create mode 100644 openfold/data/input_pipeline.py create mode 100644 openfold/data/mmcif_parsing.py create mode 100644 openfold/data/parsers.py create mode 100644 openfold/data/templates.py create mode 100644 openfold/data/tools/__init__.py create mode 100644 openfold/data/tools/hhblits.py create mode 100644 openfold/data/tools/hhsearch.py create mode 100644 openfold/data/tools/jackhmmer.py create mode 100644 openfold/data/tools/kalign.py create mode 100644 openfold/data/tools/utils.py create mode 100644 openfold/np/__init__.py create mode 100644 openfold/np/protein.py create mode 100644 openfold/np/relax/__init__.py create mode 100644 openfold/np/relax/amber_minimize.py create mode 100644 openfold/np/relax/cleanup.py create mode 100644 openfold/np/relax/relax.py create mode 100644 openfold/np/relax/utils.py create mode 100644 openfold/np/residue_constants.py create mode 100644 openfold/resources/__init__.py create mode 100644 openfold/utils/feats.py create mode 100644 openfold/utils/loss.py create mode 100644 openfold/utils/rigid_utils.py create mode 100644 openfold/utils/tensor_utils.py create mode 100644 outputs/sc_default/backbones/1BC8_1.pdb create mode 100644 outputs/sc_default/packed/1BC8_packed_1_1.pdb create mode 100644 outputs/sc_default/packed/1BC8_packed_1_2.pdb create mode 100644 outputs/sc_default/packed/1BC8_packed_1_3.pdb create mode 100644 outputs/sc_default/packed/1BC8_packed_1_4.pdb create mode 100644 outputs/sc_default/seqs/1BC8.fa create mode 100644 outputs/sc_default_fast/backbones/1BC8_1.pdb create mode 100644 outputs/sc_default_fast/seqs/1BC8.fa create mode 100644 outputs/sc_fixed_residues/backbones/1BC8_1.pdb create mode 100644 outputs/sc_fixed_residues/packed/1BC8_packed_1_1.pdb create mode 100644 outputs/sc_fixed_residues/packed/1BC8_packed_1_2.pdb create mode 100644 outputs/sc_fixed_residues/packed/1BC8_packed_1_3.pdb create mode 100644 outputs/sc_fixed_residues/packed/1BC8_packed_1_4.pdb create mode 100644 outputs/sc_fixed_residues/seqs/1BC8.fa create mode 100644 outputs/sc_fixed_residues_full_repack/backbones/1BC8_1.pdb create mode 100644 outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_1.pdb create mode 100644 outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_2.pdb create mode 100644 outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_3.pdb create mode 100644 outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_4.pdb create mode 100644 outputs/sc_fixed_residues_full_repack/seqs/1BC8.fa create mode 100644 outputs/sc_no_context/backbones/1BC8_1.pdb create mode 100644 outputs/sc_no_context/packed/1BC8_packed_1_1.pdb create mode 100644 outputs/sc_no_context/packed/1BC8_packed_1_2.pdb create mode 100644 outputs/sc_no_context/packed/1BC8_packed_1_3.pdb create mode 100644 outputs/sc_no_context/packed/1BC8_packed_1_4.pdb create mode 100644 outputs/sc_no_context/seqs/1BC8.fa create mode 100644 sc_examples.sh create mode 100644 sc_utils.py diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..b6e4761 --- /dev/null +++ b/.gitignore @@ -0,0 +1,129 @@ +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +pip-wheel-metadata/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +.python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ diff --git a/README.md b/README.md index 298adf0..7985a91 100644 --- a/README.md +++ b/README.md @@ -2,6 +2,8 @@ This package provides inference code for [LigandMPNN](https://www.biorxiv.org/content/10.1101/2023.12.22.573103v1) & [ProteinMPNN](https://www.science.org/doi/10.1126/science.add2187) models. The code and model parameters are available under the MIT license. +Third party code: side chain packing uses helper functions from [Openfold](https://github.com/aqlaboratory/openfold). + ### Running the code ``` git clone https://github.com/dauparas/LigandMPNN.git @@ -77,7 +79,10 @@ To run the model of your choice specify `--model_type` and optionally the model --model_type "per_residue_label_membrane_mpnn" --checkpoint_per_residue_label_membrane_mpnn "./model_params/per_residue_label_membrane_mpnn_v_48_020.pt" #noised with 0.20A Gaussian noise ``` - +- Side chain packing model +``` +--checkpoint_path_sc "./model_params/ligandmpnn_sc_v_32_002_16.pt" +``` ## Design examples ### 1 default Default settings will run ProteinMPNN. @@ -532,6 +537,75 @@ python score.py \ --number_of_batches 10 ``` +## Side chain packing examples + +### 1 design a new sequence and pack side chains (return 1 side chain packing sample - fast) +Design a new sequence using any of the available models and also pack side chains of the new sequence. Return only a single solution for the side chain packing. +``` +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_default_fast" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 0 \ + --pack_with_ligand_context 1 +``` +### 2 design a new sequence and pack side chains (return 4 side chain packing samples) +Same as above, but returns 4 independent samples for side chains. b-factor shows log prob density per chi angle group. +``` +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_default" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 1 +``` + +### 3 fix specific residues fors sequence design and packing +This option will not repack side chains of the fixed residues, but use them as a context. +``` +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_fixed_residues" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 1 \ + --fixed_residues "C6 C7 C8 C9 C10 C11 C12 C13 C14 C15" \ + --repack_everything 0 +``` +### 4 fix specific residues for sequence design but repack everything +This option will repacks all the residues. +``` +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_fixed_residues_full_repack" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 1 \ + --fixed_residues "C6 C7 C8 C9 C10 C11 C12 C13 C14 C15" \ + --repack_everything 1 +``` + +### 5 design a new sequence using LigandMPNN but pack side chains without considering ligand/DNA etc atoms +You can run side chain packing without taking into account context atoms like DNA atoms. This most likely will results in side chain clashing with context atoms, but it might be interesting to see how model's uncertainty changes when ligand atoms are present vs not for side chain conformations. +``` +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_no_context" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 0 +``` + ### Things to add - Support for ProteinMPNN CA-only model. - Examples for scoring sequences only. diff --git a/get_model_params.sh b/get_model_params.sh index eb93f87..8a508da 100644 --- a/get_model_params.sh +++ b/get_model_params.sh @@ -41,4 +41,7 @@ wget -q https://files.ipd.uw.edu/pub/ligandmpnn/global_label_membrane_mpnn_v_48_ wget -q https://files.ipd.uw.edu/pub/ligandmpnn/solublempnn_v_48_002.pt -O $1"/solublempnn_v_48_002.pt" wget -q https://files.ipd.uw.edu/pub/ligandmpnn/solublempnn_v_48_010.pt -O $1"/solublempnn_v_48_010.pt" wget -q https://files.ipd.uw.edu/pub/ligandmpnn/solublempnn_v_48_020.pt -O $1"/solublempnn_v_48_020.pt" -wget -q https://files.ipd.uw.edu/pub/ligandmpnn/solublempnn_v_48_030.pt -O $1"/solublempnn_v_48_030.pt" \ No newline at end of file +wget -q https://files.ipd.uw.edu/pub/ligandmpnn/solublempnn_v_48_030.pt -O $1"/solublempnn_v_48_030.pt" + +#LigandMPNN for side-chain packing (multi-step denoising model) +wget -q https://files.ipd.uw.edu/pub/ligandmpnn/ligandmpnn_sc_v_32_002_16.pt -O $1"/ligandmpnn_sc_v_32_002_16.pt" diff --git a/openfold/__init__.py b/openfold/__init__.py new file mode 100644 index 0000000..dcef40c --- /dev/null +++ b/openfold/__init__.py @@ -0,0 +1,6 @@ +#from . import model +#from . import utils +#from . import np +#from . import resources + +#__all__ = ["model", "utils", "np", "data", "resources"] diff --git a/openfold/config.py b/openfold/config.py new file mode 100644 index 0000000..6c0f45f --- /dev/null +++ b/openfold/config.py @@ -0,0 +1,558 @@ +import copy +import ml_collections as mlc + + +def set_inf(c, inf): + for k, v in c.items(): + if isinstance(v, mlc.ConfigDict): + set_inf(v, inf) + elif k == "inf": + c[k] = inf + + +def enforce_config_constraints(config): + def string_to_setting(s): + path = s.split('.') + setting = config + for p in path: + setting = setting[p] + + return setting + + mutually_exclusive_bools = [ + ( + "model.template.average_templates", + "model.template.offload_templates" + ) + ] + + for s1, s2 in mutually_exclusive_bools: + s1_setting = string_to_setting(s1) + s2_setting = string_to_setting(s2) + if(s1_setting and s2_setting): + raise ValueError(f"Only one of {s1} and {s2} may be set at a time") + + +def model_config(name, train=False, low_prec=False): + c = copy.deepcopy(config) + if name == "initial_training": + # AF2 Suppl. Table 4, "initial training" setting + pass + elif name == "finetuning": + # AF2 Suppl. Table 4, "finetuning" setting + c.data.train.max_extra_msa = 5120 + c.data.train.crop_size = 384 + c.data.train.max_msa_clusters = 512 + c.loss.violation.weight = 1. + c.loss.experimentally_resolved.weight = 0.01 + elif name == "finetuning_ptm": + c.data.train.max_extra_msa = 5120 + c.data.train.crop_size = 384 + c.data.train.max_msa_clusters = 512 + c.loss.violation.weight = 1. + c.loss.experimentally_resolved.weight = 0.01 + c.model.heads.tm.enabled = True + c.loss.tm.weight = 0.1 + elif name == "model_1": + # AF2 Suppl. Table 5, Model 1.1.1 + c.data.train.max_extra_msa = 5120 + c.data.predict.max_extra_msa = 5120 + c.data.common.reduce_max_clusters_by_max_templates = True + c.data.common.use_templates = True + c.data.common.use_template_torsion_angles = True + c.model.template.enabled = True + elif name == "model_2": + # AF2 Suppl. Table 5, Model 1.1.2 + c.data.common.reduce_max_clusters_by_max_templates = True + c.data.common.use_templates = True + c.data.common.use_template_torsion_angles = True + c.model.template.enabled = True + elif name == "model_3": + # AF2 Suppl. Table 5, Model 1.2.1 + c.data.train.max_extra_msa = 5120 + c.data.predict.max_extra_msa = 5120 + c.model.template.enabled = False + elif name == "model_4": + # AF2 Suppl. Table 5, Model 1.2.2 + c.data.train.max_extra_msa = 5120 + c.data.predict.max_extra_msa = 5120 + c.model.template.enabled = False + elif name == "model_5": + # AF2 Suppl. Table 5, Model 1.2.3 + c.model.template.enabled = False + elif name == "model_1_ptm": + c.data.train.max_extra_msa = 5120 + c.data.predict.max_extra_msa = 5120 + c.data.common.reduce_max_clusters_by_max_templates = True + c.data.common.use_templates = True + c.data.common.use_template_torsion_angles = True + c.model.template.enabled = True + c.model.heads.tm.enabled = True + c.loss.tm.weight = 0.1 + elif name == "model_2_ptm": + c.data.common.reduce_max_clusters_by_max_templates = True + c.data.common.use_templates = True + c.data.common.use_template_torsion_angles = True + c.model.template.enabled = True + c.model.heads.tm.enabled = True + c.loss.tm.weight = 0.1 + elif name == "model_3_ptm": + c.data.train.max_extra_msa = 5120 + c.data.predict.max_extra_msa = 5120 + c.model.template.enabled = False + c.model.heads.tm.enabled = True + c.loss.tm.weight = 0.1 + elif name == "model_4_ptm": + c.data.train.max_extra_msa = 5120 + c.data.predict.max_extra_msa = 5120 + c.model.template.enabled = False + c.model.heads.tm.enabled = True + c.loss.tm.weight = 0.1 + elif name == "model_5_ptm": + c.model.template.enabled = False + c.model.heads.tm.enabled = True + c.loss.tm.weight = 0.1 + else: + raise ValueError("Invalid model name") + + if train: + c.globals.blocks_per_ckpt = 1 + c.globals.chunk_size = None + c.globals.use_lma = False + c.globals.offload_inference = False + c.model.template.average_templates = False + c.model.template.offload_templates = False + if low_prec: + c.globals.eps = 1e-4 + # If we want exact numerical parity with the original, inf can't be + # a global constant + set_inf(c, 1e4) + + enforce_config_constraints(c) + + return c + + +c_z = mlc.FieldReference(128, field_type=int) +c_m = mlc.FieldReference(256, field_type=int) +c_t = mlc.FieldReference(64, field_type=int) +c_e = mlc.FieldReference(64, field_type=int) +c_s = mlc.FieldReference(384, field_type=int) +blocks_per_ckpt = mlc.FieldReference(None, field_type=int) +chunk_size = mlc.FieldReference(4, field_type=int) +aux_distogram_bins = mlc.FieldReference(64, field_type=int) +tm_enabled = mlc.FieldReference(False, field_type=bool) +eps = mlc.FieldReference(1e-8, field_type=float) +templates_enabled = mlc.FieldReference(True, field_type=bool) +embed_template_torsion_angles = mlc.FieldReference(True, field_type=bool) +tune_chunk_size = mlc.FieldReference(True, field_type=bool) + +NUM_RES = "num residues placeholder" +NUM_MSA_SEQ = "msa placeholder" +NUM_EXTRA_SEQ = "extra msa placeholder" +NUM_TEMPLATES = "num templates placeholder" + +config = mlc.ConfigDict( + { + "data": { + "common": { + "feat": { + "aatype": [NUM_RES], + "all_atom_mask": [NUM_RES, None], + "all_atom_positions": [NUM_RES, None, None], + "alt_chi_angles": [NUM_RES, None], + "atom14_alt_gt_exists": [NUM_RES, None], + "atom14_alt_gt_positions": [NUM_RES, None, None], + "atom14_atom_exists": [NUM_RES, None], + "atom14_atom_is_ambiguous": [NUM_RES, None], + "atom14_gt_exists": [NUM_RES, None], + "atom14_gt_positions": [NUM_RES, None, None], + "atom37_atom_exists": [NUM_RES, None], + "backbone_rigid_mask": [NUM_RES], + "backbone_rigid_tensor": [NUM_RES, None, None], + "bert_mask": [NUM_MSA_SEQ, NUM_RES], + "chi_angles_sin_cos": [NUM_RES, None, None], + "chi_mask": [NUM_RES, None], + "extra_deletion_value": [NUM_EXTRA_SEQ, NUM_RES], + "extra_has_deletion": [NUM_EXTRA_SEQ, NUM_RES], + "extra_msa": [NUM_EXTRA_SEQ, NUM_RES], + "extra_msa_mask": [NUM_EXTRA_SEQ, NUM_RES], + "extra_msa_row_mask": [NUM_EXTRA_SEQ], + "is_distillation": [], + "msa_feat": [NUM_MSA_SEQ, NUM_RES, None], + "msa_mask": [NUM_MSA_SEQ, NUM_RES], + "msa_row_mask": [NUM_MSA_SEQ], + "no_recycling_iters": [], + "pseudo_beta": [NUM_RES, None], + "pseudo_beta_mask": [NUM_RES], + "residue_index": [NUM_RES], + "residx_atom14_to_atom37": [NUM_RES, None], + "residx_atom37_to_atom14": [NUM_RES, None], + "resolution": [], + "rigidgroups_alt_gt_frames": [NUM_RES, None, None, None], + "rigidgroups_group_exists": [NUM_RES, None], + "rigidgroups_group_is_ambiguous": [NUM_RES, None], + "rigidgroups_gt_exists": [NUM_RES, None], + "rigidgroups_gt_frames": [NUM_RES, None, None, None], + "seq_length": [], + "seq_mask": [NUM_RES], + "target_feat": [NUM_RES, None], + "template_aatype": [NUM_TEMPLATES, NUM_RES], + "template_all_atom_mask": [NUM_TEMPLATES, NUM_RES, None], + "template_all_atom_positions": [ + NUM_TEMPLATES, NUM_RES, None, None, + ], + "template_alt_torsion_angles_sin_cos": [ + NUM_TEMPLATES, NUM_RES, None, None, + ], + "template_backbone_rigid_mask": [NUM_TEMPLATES, NUM_RES], + "template_backbone_rigid_tensor": [ + NUM_TEMPLATES, NUM_RES, None, None, + ], + "template_mask": [NUM_TEMPLATES], + "template_pseudo_beta": [NUM_TEMPLATES, NUM_RES, None], + "template_pseudo_beta_mask": [NUM_TEMPLATES, NUM_RES], + "template_sum_probs": [NUM_TEMPLATES, None], + "template_torsion_angles_mask": [ + NUM_TEMPLATES, NUM_RES, None, + ], + "template_torsion_angles_sin_cos": [ + NUM_TEMPLATES, NUM_RES, None, None, + ], + "true_msa": [NUM_MSA_SEQ, NUM_RES], + "use_clamped_fape": [], + }, + "masked_msa": { + "profile_prob": 0.1, + "same_prob": 0.1, + "uniform_prob": 0.1, + }, + "max_recycling_iters": 3, + "msa_cluster_features": True, + "reduce_msa_clusters_by_max_templates": False, + "resample_msa_in_recycling": True, + "template_features": [ + "template_all_atom_positions", + "template_sum_probs", + "template_aatype", + "template_all_atom_mask", + ], + "unsupervised_features": [ + "aatype", + "residue_index", + "msa", + "num_alignments", + "seq_length", + "between_segment_residues", + "deletion_matrix", + "no_recycling_iters", + ], + "use_templates": templates_enabled, + "use_template_torsion_angles": embed_template_torsion_angles, + }, + "supervised": { + "clamp_prob": 0.9, + "supervised_features": [ + "all_atom_mask", + "all_atom_positions", + "resolution", + "use_clamped_fape", + "is_distillation", + ], + }, + "predict": { + "fixed_size": True, + "subsample_templates": False, # We want top templates. + "masked_msa_replace_fraction": 0.15, + "max_msa_clusters": 512, + "max_extra_msa": 1024, + "max_template_hits": 4, + "max_templates": 4, + "crop": False, + "crop_size": None, + "supervised": False, + "uniform_recycling": False, + }, + "eval": { + "fixed_size": True, + "subsample_templates": False, # We want top templates. + "masked_msa_replace_fraction": 0.15, + "max_msa_clusters": 128, + "max_extra_msa": 1024, + "max_template_hits": 4, + "max_templates": 4, + "crop": False, + "crop_size": None, + "supervised": True, + "uniform_recycling": False, + }, + "train": { + "fixed_size": True, + "subsample_templates": True, + "masked_msa_replace_fraction": 0.15, + "max_msa_clusters": 128, + "max_extra_msa": 1024, + "max_template_hits": 4, + "max_templates": 4, + "shuffle_top_k_prefiltered": 20, + "crop": True, + "crop_size": 256, + "supervised": True, + "clamp_prob": 0.9, + "max_distillation_msa_clusters": 1000, + "uniform_recycling": True, + "distillation_prob": 0.75, + }, + "data_module": { + "use_small_bfd": False, + "data_loaders": { + "batch_size": 1, + "num_workers": 16, + }, + }, + }, + # Recurring FieldReferences that can be changed globally here + "globals": { + "blocks_per_ckpt": blocks_per_ckpt, + "chunk_size": chunk_size, + "use_lma": False, + "offload_inference": False, + "c_z": c_z, + "c_m": c_m, + "c_t": c_t, + "c_e": c_e, + "c_s": c_s, + "eps": eps, + }, + "model": { + "_mask_trans": False, + "input_embedder": { + "tf_dim": 22, + "msa_dim": 49, + "c_z": c_z, + "c_m": c_m, + "relpos_k": 32, + }, + "recycling_embedder": { + "c_z": c_z, + "c_m": c_m, + "min_bin": 3.25, + "max_bin": 20.75, + "no_bins": 15, + "inf": 1e8, + }, + "template": { + "distogram": { + "min_bin": 3.25, + "max_bin": 50.75, + "no_bins": 39, + }, + "template_angle_embedder": { + # DISCREPANCY: c_in is supposed to be 51. + "c_in": 57, + "c_out": c_m, + }, + "template_pair_embedder": { + "c_in": 88, + "c_out": c_t, + }, + "template_pair_stack": { + "c_t": c_t, + # DISCREPANCY: c_hidden_tri_att here is given in the supplement + # as 64. In the code, it's 16. + "c_hidden_tri_att": 16, + "c_hidden_tri_mul": 64, + "no_blocks": 2, + "no_heads": 4, + "pair_transition_n": 2, + "dropout_rate": 0.25, + "blocks_per_ckpt": blocks_per_ckpt, + "tune_chunk_size": tune_chunk_size, + "inf": 1e9, + }, + "template_pointwise_attention": { + "c_t": c_t, + "c_z": c_z, + # DISCREPANCY: c_hidden here is given in the supplement as 64. + # It's actually 16. + "c_hidden": 16, + "no_heads": 4, + "inf": 1e5, # 1e9, + }, + "inf": 1e5, # 1e9, + "eps": eps, # 1e-6, + "enabled": templates_enabled, + "embed_angles": embed_template_torsion_angles, + "use_unit_vector": False, + # Approximate template computation, saving memory. + # In our experiments, results are equivalent to or better than + # the stock implementation. Should be enabled for all new + # training runs. + "average_templates": False, + # Offload template embeddings to CPU memory. Vastly reduced + # memory consumption at the cost of a modest increase in + # runtime. Useful for inference on very long sequences. + # Mutually exclusive with average_templates. + "offload_templates": False, + }, + "extra_msa": { + "extra_msa_embedder": { + "c_in": 25, + "c_out": c_e, + }, + "extra_msa_stack": { + "c_m": c_e, + "c_z": c_z, + "c_hidden_msa_att": 8, + "c_hidden_opm": 32, + "c_hidden_mul": 128, + "c_hidden_pair_att": 32, + "no_heads_msa": 8, + "no_heads_pair": 4, + "no_blocks": 4, + "transition_n": 4, + "msa_dropout": 0.15, + "pair_dropout": 0.25, + "clear_cache_between_blocks": False, + "tune_chunk_size": tune_chunk_size, + "inf": 1e9, + "eps": eps, # 1e-10, + "ckpt": blocks_per_ckpt is not None, + }, + "enabled": True, + }, + "evoformer_stack": { + "c_m": c_m, + "c_z": c_z, + "c_hidden_msa_att": 32, + "c_hidden_opm": 32, + "c_hidden_mul": 128, + "c_hidden_pair_att": 32, + "c_s": c_s, + "no_heads_msa": 8, + "no_heads_pair": 4, + "no_blocks": 48, + "transition_n": 4, + "msa_dropout": 0.15, + "pair_dropout": 0.25, + "blocks_per_ckpt": blocks_per_ckpt, + "clear_cache_between_blocks": False, + "tune_chunk_size": tune_chunk_size, + "inf": 1e9, + "eps": eps, # 1e-10, + }, + "structure_module": { + "c_s": c_s, + "c_z": c_z, + "c_ipa": 16, + "c_resnet": 128, + "no_heads_ipa": 12, + "no_qk_points": 4, + "no_v_points": 8, + "dropout_rate": 0.1, + "no_blocks": 8, + "no_transition_layers": 1, + "no_resnet_blocks": 2, + "no_angles": 7, + "trans_scale_factor": 10, + "epsilon": eps, # 1e-12, + "inf": 1e5, + }, + "heads": { + "lddt": { + "no_bins": 50, + "c_in": c_s, + "c_hidden": 128, + }, + "distogram": { + "c_z": c_z, + "no_bins": aux_distogram_bins, + }, + "tm": { + "c_z": c_z, + "no_bins": aux_distogram_bins, + "enabled": tm_enabled, + }, + "masked_msa": { + "c_m": c_m, + "c_out": 23, + }, + "experimentally_resolved": { + "c_s": c_s, + "c_out": 37, + }, + }, + }, + "relax": { + "max_iterations": 0, # no max + "tolerance": 2.39, + "stiffness": 10.0, + "max_outer_iterations": 20, + "exclude_residues": [], + }, + "loss": { + "distogram": { + "min_bin": 2.3125, + "max_bin": 21.6875, + "no_bins": 64, + "eps": eps, # 1e-6, + "weight": 0.3, + }, + "experimentally_resolved": { + "eps": eps, # 1e-8, + "min_resolution": 0.1, + "max_resolution": 3.0, + "weight": 0.0, + }, + "fape": { + "backbone": { + "clamp_distance": 10.0, + "loss_unit_distance": 10.0, + "weight": 0.5, + }, + "sidechain": { + "clamp_distance": 10.0, + "length_scale": 10.0, + "weight": 0.5, + }, + "eps": 1e-4, + "weight": 1.0, + }, + "lddt": { + "min_resolution": 0.1, + "max_resolution": 3.0, + "cutoff": 15.0, + "no_bins": 50, + "eps": eps, # 1e-10, + "weight": 0.01, + }, + "masked_msa": { + "eps": eps, # 1e-8, + "weight": 2.0, + }, + "supervised_chi": { + "chi_weight": 0.5, + "angle_norm_weight": 0.01, + "eps": eps, # 1e-6, + "weight": 1.0, + }, + "violation": { + "violation_tolerance_factor": 12.0, + "clash_overlap_tolerance": 1.5, + "eps": eps, # 1e-6, + "weight": 0.0, + }, + "tm": { + "max_bin": 31, + "no_bins": 64, + "min_resolution": 0.1, + "max_resolution": 3.0, + "eps": eps, # 1e-8, + "weight": 0., + "enabled": tm_enabled, + }, + "eps": eps, + }, + "ema": {"decay": 0.999}, + } +) diff --git a/openfold/data/__init__.py b/openfold/data/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/openfold/data/data_modules.py b/openfold/data/data_modules.py new file mode 100644 index 0000000..e08b4d7 --- /dev/null +++ b/openfold/data/data_modules.py @@ -0,0 +1,721 @@ +import copy +from functools import partial +import json +import logging +import os +import pickle +from typing import Optional, Sequence, List, Any + +import ml_collections as mlc +import numpy as np +import pytorch_lightning as pl +import torch +from torch.utils.data import RandomSampler + +from openfold.data import ( + data_pipeline, + feature_pipeline, + mmcif_parsing, + templates, +) +from openfold.utils.tensor_utils import tensor_tree_map, dict_multimap + + +class OpenFoldSingleDataset(torch.utils.data.Dataset): + def __init__(self, + data_dir: str, + alignment_dir: str, + template_mmcif_dir: str, + max_template_date: str, + config: mlc.ConfigDict, + kalign_binary_path: str = '/usr/bin/kalign', + max_template_hits: int = 4, + obsolete_pdbs_file_path: Optional[str] = None, + template_release_dates_cache_path: Optional[str] = None, + shuffle_top_k_prefiltered: Optional[int] = None, + treat_pdb_as_distillation: bool = True, + mapping_path: Optional[str] = None, + mode: str = "train", + alignment_index: Optional[Any] = None, + _output_raw: bool = False, + _structure_index: Optional[Any] = None, + ): + """ + Args: + data_dir: + A path to a directory containing mmCIF files (in train + mode) or FASTA files (in inference mode). + alignment_dir: + A path to a directory containing only data in the format + output by an AlignmentRunner + (defined in openfold.features.alignment_runner). + I.e. a directory of directories named {PDB_ID}_{CHAIN_ID} + or simply {PDB_ID}, each containing .a3m, .sto, and .hhr + files. + template_mmcif_dir: + Path to a directory containing template mmCIF files. + config: + A dataset config object. See openfold.config + kalign_binary_path: + Path to kalign binary. + max_template_hits: + An upper bound on how many templates are considered. During + training, the templates ultimately used are subsampled + from this total quantity. + template_release_dates_cache_path: + Path to the output of scripts/generate_mmcif_cache. + obsolete_pdbs_file_path: + Path to the file containing replacements for obsolete PDBs. + shuffle_top_k_prefiltered: + Whether to uniformly shuffle the top k template hits before + parsing max_template_hits of them. Can be used to + approximate DeepMind's training-time template subsampling + scheme much more performantly. + treat_pdb_as_distillation: + Whether to assume that .pdb files in the data_dir are from + the self-distillation set (and should be subjected to + special distillation set preprocessing steps). + mode: + "train", "val", or "predict" + """ + super(OpenFoldSingleDataset, self).__init__() + self.data_dir = data_dir + self.alignment_dir = alignment_dir + self.config = config + self.treat_pdb_as_distillation = treat_pdb_as_distillation + self.mode = mode + self.alignment_index = alignment_index + self._output_raw = _output_raw + self._structure_index = _structure_index + + self.supported_exts = [".cif", ".core", ".pdb"] + + valid_modes = ["train", "eval", "predict"] + if(mode not in valid_modes): + raise ValueError(f'mode must be one of {valid_modes}') + + if(template_release_dates_cache_path is None): + logging.warning( + "Template release dates cache does not exist. Remember to run " + "scripts/generate_mmcif_cache.py before running OpenFold" + ) + + if(alignment_index is not None): + self._chain_ids = list(alignment_index.keys()) + elif(mapping_path is None): + self._chain_ids = list(os.listdir(alignment_dir)) + else: + with open(mapping_path, "r") as f: + self._chain_ids = [l.strip() for l in f.readlines()] + + self._chain_id_to_idx_dict = { + chain: i for i, chain in enumerate(self._chain_ids) + } + + template_featurizer = templates.TemplateHitFeaturizer( + mmcif_dir=template_mmcif_dir, + max_template_date=max_template_date, + max_hits=max_template_hits, + kalign_binary_path=kalign_binary_path, + release_dates_path=template_release_dates_cache_path, + obsolete_pdbs_path=obsolete_pdbs_file_path, + _shuffle_top_k_prefiltered=shuffle_top_k_prefiltered, + ) + + self.data_pipeline = data_pipeline.DataPipeline( + template_featurizer=template_featurizer, + ) + + if(not self._output_raw): + self.feature_pipeline = feature_pipeline.FeaturePipeline(config) + + def _parse_mmcif(self, path, file_id, chain_id, alignment_dir, alignment_index): + with open(path, 'r') as f: + mmcif_string = f.read() + + mmcif_object = mmcif_parsing.parse( + file_id=file_id, mmcif_string=mmcif_string + ) + + # Crash if an error is encountered. Any parsing errors should have + # been dealt with at the alignment stage. + if(mmcif_object.mmcif_object is None): + raise list(mmcif_object.errors.values())[0] + + mmcif_object = mmcif_object.mmcif_object + + data = self.data_pipeline.process_mmcif( + mmcif=mmcif_object, + alignment_dir=alignment_dir, + chain_id=chain_id, + alignment_index=alignment_index + ) + + return data + + def chain_id_to_idx(self, chain_id): + return self._chain_id_to_idx_dict[chain_id] + + def idx_to_chain_id(self, idx): + return self._chain_ids[idx] + + def __getitem__(self, idx): + name = self.idx_to_chain_id(idx) + alignment_dir = os.path.join(self.alignment_dir, name) + + alignment_index = None + if(self.alignment_index is not None): + alignment_dir = self.alignment_dir + alignment_index = self.alignment_index[name] + + if(self.mode == 'train' or self.mode == 'eval'): + spl = name.rsplit('_', 1) + if(len(spl) == 2): + file_id, chain_id = spl + else: + file_id, = spl + chain_id = None + + path = os.path.join(self.data_dir, file_id) + structure_index_entry = None + if(self._structure_index is not None): + structure_index_entry = self._structure_index[name] + assert(len(structure_index_entry["files"]) == 1) + filename, _, _ = structure_index_entry["files"][0] + ext = os.path.splitext(filename)[1] + else: + ext = None + for e in self.supported_exts: + if(os.path.exists(path + e)): + ext = e + break + + if(ext is None): + raise ValueError("Invalid file type") + + path += ext + if(ext == ".cif"): + data = self._parse_mmcif( + path, file_id, chain_id, alignment_dir, alignment_index, + ) + elif(ext == ".core"): + data = self.data_pipeline.process_core( + path, alignment_dir, alignment_index, + ) + elif(ext == ".pdb"): + data = self.data_pipeline.process_pdb( + pdb_path=path, + alignment_dir=alignment_dir, + is_distillation=self.treat_pdb_as_distillation, + chain_id=chain_id, + alignment_index=alignment_index, + _structure_index=self._structure_index[name], + ) + else: + raise ValueError("Extension branch missing") + else: + path = os.path.join(name, name + ".fasta") + data = self.data_pipeline.process_fasta( + fasta_path=path, + alignment_dir=alignment_dir, + alignment_index=alignment_index, + ) + + if(self._output_raw): + return data + + feats = self.feature_pipeline.process_features( + data, self.mode + ) + + feats["batch_idx"] = torch.tensor([idx for _ in range(feats["aatype"].shape[-1])], dtype=torch.int64, device=feats["aatype"].device) + + return feats + + def __len__(self): + return len(self._chain_ids) + + +def deterministic_train_filter( + chain_data_cache_entry: Any, + max_resolution: float = 9., + max_single_aa_prop: float = 0.8, +) -> bool: + # Hard filters + resolution = chain_data_cache_entry.get("resolution", None) + if(resolution is not None and resolution > max_resolution): + return False + + seq = chain_data_cache_entry["seq"] + counts = {} + for aa in seq: + counts.setdefault(aa, 0) + counts[aa] += 1 + largest_aa_count = max(counts.values()) + largest_single_aa_prop = largest_aa_count / len(seq) + if(largest_single_aa_prop > max_single_aa_prop): + return False + + return True + + +def get_stochastic_train_filter_prob( + chain_data_cache_entry: Any, +) -> List[float]: + # Stochastic filters + probabilities = [] + + cluster_size = chain_data_cache_entry.get("cluster_size", None) + if(cluster_size is not None and cluster_size > 0): + probabilities.append(1 / cluster_size) + + chain_length = len(chain_data_cache_entry["seq"]) + probabilities.append((1 / 512) * (max(min(chain_length, 512), 256))) + + # Risk of underflow here? + out = 1 + for p in probabilities: + out *= p + + return out + + +class OpenFoldDataset(torch.utils.data.Dataset): + """ + Implements the stochastic filters applied during AlphaFold's training. + Because samples are selected from constituent datasets randomly, the + length of an OpenFoldFilteredDataset is arbitrary. Samples are selected + and filtered once at initialization. + """ + def __init__(self, + datasets: Sequence[OpenFoldSingleDataset], + probabilities: Sequence[int], + epoch_len: int, + chain_data_cache_paths: List[str], + generator: torch.Generator = None, + _roll_at_init: bool = True, + ): + self.datasets = datasets + self.probabilities = probabilities + self.epoch_len = epoch_len + self.generator = generator + + self.chain_data_caches = [] + for path in chain_data_cache_paths: + with open(path, "r") as fp: + self.chain_data_caches.append(json.load(fp)) + + def looped_shuffled_dataset_idx(dataset_len): + while True: + # Uniformly shuffle each dataset's indices + weights = [1. for _ in range(dataset_len)] + shuf = torch.multinomial( + torch.tensor(weights), + num_samples=dataset_len, + replacement=False, + generator=self.generator, + ) + for idx in shuf: + yield idx + + def looped_samples(dataset_idx): + max_cache_len = int(epoch_len * probabilities[dataset_idx]) + dataset = self.datasets[dataset_idx] + idx_iter = looped_shuffled_dataset_idx(len(dataset)) + chain_data_cache = self.chain_data_caches[dataset_idx] + while True: + weights = [] + idx = [] + for _ in range(max_cache_len): + candidate_idx = next(idx_iter) + chain_id = dataset.idx_to_chain_id(candidate_idx) + chain_data_cache_entry = chain_data_cache[chain_id] + if(not deterministic_train_filter(chain_data_cache_entry)): + continue + + p = get_stochastic_train_filter_prob( + chain_data_cache_entry, + ) + weights.append([1. - p, p]) + idx.append(candidate_idx) + + samples = torch.multinomial( + torch.tensor(weights), + num_samples=1, + generator=self.generator, + ) + samples = samples.squeeze() + + cache = [i for i, s in zip(idx, samples) if s] + + for datapoint_idx in cache: + yield datapoint_idx + + self._samples = [looped_samples(i) for i in range(len(self.datasets))] + + if(_roll_at_init): + self.reroll() + + def __getitem__(self, idx): + dataset_idx, datapoint_idx = self.datapoints[idx] + return self.datasets[dataset_idx][datapoint_idx] + + def __len__(self): + return self.epoch_len + + def reroll(self): + dataset_choices = torch.multinomial( + torch.tensor(self.probabilities), + num_samples=self.epoch_len, + replacement=True, + generator=self.generator, + ) + + self.datapoints = [] + for dataset_idx in dataset_choices: + samples = self._samples[dataset_idx] + datapoint_idx = next(samples) + self.datapoints.append((dataset_idx, datapoint_idx)) + + +class OpenFoldBatchCollator: + def __call__(self, prots): + stack_fn = partial(torch.stack, dim=0) + return dict_multimap(stack_fn, prots) + + +class OpenFoldDataLoader(torch.utils.data.DataLoader): + def __init__(self, *args, config, stage="train", generator=None, **kwargs): + super().__init__(*args, **kwargs) + self.config = config + self.stage = stage + + if(generator is None): + generator = torch.Generator() + + self.generator = generator + self._prep_batch_properties_probs() + + def _prep_batch_properties_probs(self): + keyed_probs = [] + stage_cfg = self.config[self.stage] + + max_iters = self.config.common.max_recycling_iters + if(stage_cfg.supervised): + clamp_prob = self.config.supervised.clamp_prob + keyed_probs.append( + ("use_clamped_fape", [1 - clamp_prob, clamp_prob]) + ) + + if(stage_cfg.uniform_recycling): + recycling_probs = [ + 1. / (max_iters + 1) for _ in range(max_iters + 1) + ] + else: + recycling_probs = [ + 0. for _ in range(max_iters + 1) + ] + recycling_probs[-1] = 1. + + keyed_probs.append( + ("no_recycling_iters", recycling_probs) + ) + + keys, probs = zip(*keyed_probs) + max_len = max([len(p) for p in probs]) + padding = [[0.] * (max_len - len(p)) for p in probs] + + self.prop_keys = keys + self.prop_probs_tensor = torch.tensor( + [p + pad for p, pad in zip(probs, padding)], + dtype=torch.float32, + ) + + def _add_batch_properties(self, batch): + samples = torch.multinomial( + self.prop_probs_tensor, + num_samples=1, # 1 per row + replacement=True, + generator=self.generator + ) + + aatype = batch["aatype"] + batch_dims = aatype.shape[:-2] + recycling_dim = aatype.shape[-1] + no_recycling = recycling_dim + for i, key in enumerate(self.prop_keys): + sample = int(samples[i][0]) + sample_tensor = torch.tensor( + sample, + device=aatype.device, + requires_grad=False + ) + orig_shape = sample_tensor.shape + sample_tensor = sample_tensor.view( + (1,) * len(batch_dims) + sample_tensor.shape + (1,) + ) + sample_tensor = sample_tensor.expand( + batch_dims + orig_shape + (recycling_dim,) + ) + batch[key] = sample_tensor + + if(key == "no_recycling_iters"): + no_recycling = sample + + resample_recycling = lambda t: t[..., :no_recycling + 1] + batch = tensor_tree_map(resample_recycling, batch) + + return batch + + def __iter__(self): + it = super().__iter__() + + def _batch_prop_gen(iterator): + for batch in iterator: + yield self._add_batch_properties(batch) + + return _batch_prop_gen(it) + + +class OpenFoldDataModule(pl.LightningDataModule): + def __init__(self, + config: mlc.ConfigDict, + template_mmcif_dir: str, + max_template_date: str, + train_data_dir: Optional[str] = None, + train_alignment_dir: Optional[str] = None, + train_chain_data_cache_path: Optional[str] = None, + distillation_data_dir: Optional[str] = None, + distillation_alignment_dir: Optional[str] = None, + distillation_chain_data_cache_path: Optional[str] = None, + val_data_dir: Optional[str] = None, + val_alignment_dir: Optional[str] = None, + predict_data_dir: Optional[str] = None, + predict_alignment_dir: Optional[str] = None, + kalign_binary_path: str = '/usr/bin/kalign', + train_mapping_path: Optional[str] = None, + distillation_mapping_path: Optional[str] = None, + obsolete_pdbs_file_path: Optional[str] = None, + template_release_dates_cache_path: Optional[str] = None, + batch_seed: Optional[int] = None, + train_epoch_len: int = 50000, + _distillation_structure_index_path: Optional[str] = None, + alignment_index_path: Optional[str] = None, + distillation_alignment_index_path: Optional[str] = None, + **kwargs + ): + super(OpenFoldDataModule, self).__init__() + + self.config = config + self.template_mmcif_dir = template_mmcif_dir + self.max_template_date = max_template_date + self.train_data_dir = train_data_dir + self.train_alignment_dir = train_alignment_dir + self.train_chain_data_cache_path = train_chain_data_cache_path + self.distillation_data_dir = distillation_data_dir + self.distillation_alignment_dir = distillation_alignment_dir + self.distillation_chain_data_cache_path = ( + distillation_chain_data_cache_path + ) + self.val_data_dir = val_data_dir + self.val_alignment_dir = val_alignment_dir + self.predict_data_dir = predict_data_dir + self.predict_alignment_dir = predict_alignment_dir + self.kalign_binary_path = kalign_binary_path + self.train_mapping_path = train_mapping_path + self.distillation_mapping_path = distillation_mapping_path + self.template_release_dates_cache_path = ( + template_release_dates_cache_path + ) + self.obsolete_pdbs_file_path = obsolete_pdbs_file_path + self.batch_seed = batch_seed + self.train_epoch_len = train_epoch_len + + if(self.train_data_dir is None and self.predict_data_dir is None): + raise ValueError( + 'At least one of train_data_dir or predict_data_dir must be ' + 'specified' + ) + + self.training_mode = self.train_data_dir is not None + + if(self.training_mode and train_alignment_dir is None): + raise ValueError( + 'In training mode, train_alignment_dir must be specified' + ) + elif(not self.training_mode and predict_alignment_dir is None): + raise ValueError( + 'In inference mode, predict_alignment_dir must be specified' + ) + elif(val_data_dir is not None and val_alignment_dir is None): + raise ValueError( + 'If val_data_dir is specified, val_alignment_dir must ' + 'be specified as well' + ) + + # An ad-hoc measure for our particular filesystem restrictions + self._distillation_structure_index = None + if(_distillation_structure_index_path is not None): + with open(_distillation_structure_index_path, "r") as fp: + self._distillation_structure_index = json.load(fp) + + self.alignment_index = None + if(alignment_index_path is not None): + with open(alignment_index_path, "r") as fp: + self.alignment_index = json.load(fp) + + self.distillation_alignment_index = None + if(distillation_alignment_index_path is not None): + with open(distillation_alignment_index_path, "r") as fp: + self.distillation_alignment_index = json.load(fp) + + def setup(self): + # Most of the arguments are the same for the three datasets + dataset_gen = partial(OpenFoldSingleDataset, + template_mmcif_dir=self.template_mmcif_dir, + max_template_date=self.max_template_date, + config=self.config, + kalign_binary_path=self.kalign_binary_path, + template_release_dates_cache_path= + self.template_release_dates_cache_path, + obsolete_pdbs_file_path= + self.obsolete_pdbs_file_path, + ) + + if(self.training_mode): + train_dataset = dataset_gen( + data_dir=self.train_data_dir, + alignment_dir=self.train_alignment_dir, + mapping_path=self.train_mapping_path, + max_template_hits=self.config.train.max_template_hits, + shuffle_top_k_prefiltered= + self.config.train.shuffle_top_k_prefiltered, + treat_pdb_as_distillation=False, + mode="train", + alignment_index=self.alignment_index, + ) + + distillation_dataset = None + if(self.distillation_data_dir is not None): + distillation_dataset = dataset_gen( + data_dir=self.distillation_data_dir, + alignment_dir=self.distillation_alignment_dir, + mapping_path=self.distillation_mapping_path, + max_template_hits=self.config.train.max_template_hits, + treat_pdb_as_distillation=True, + mode="train", + alignment_index=self.distillation_alignment_index, + _structure_index=self._distillation_structure_index, + ) + + d_prob = self.config.train.distillation_prob + + if(distillation_dataset is not None): + datasets = [train_dataset, distillation_dataset] + d_prob = self.config.train.distillation_prob + probabilities = [1. - d_prob, d_prob] + chain_data_cache_paths = [ + self.train_chain_data_cache_path, + self.distillation_chain_data_cache_path, + ] + else: + datasets = [train_dataset] + probabilities = [1.] + chain_data_cache_paths = [ + self.train_chain_data_cache_path, + ] + + if(self.batch_seed is not None): + generator = torch.Generator() + generator = generator.manual_seed(self.batch_seed + 1) + + self.train_dataset = OpenFoldDataset( + datasets=datasets, + probabilities=probabilities, + epoch_len=self.train_epoch_len, + chain_data_cache_paths=chain_data_cache_paths, + generator=generator, + _roll_at_init=False, + ) + + if(self.val_data_dir is not None): + self.eval_dataset = dataset_gen( + data_dir=self.val_data_dir, + alignment_dir=self.val_alignment_dir, + mapping_path=None, + max_template_hits=self.config.eval.max_template_hits, + mode="eval", + ) + else: + self.eval_dataset = None + else: + self.predict_dataset = dataset_gen( + data_dir=self.predict_data_dir, + alignment_dir=self.predict_alignment_dir, + mapping_path=None, + max_template_hits=self.config.predict.max_template_hits, + mode="predict", + ) + + def _gen_dataloader(self, stage): + generator = torch.Generator() + if(self.batch_seed is not None): + generator = generator.manual_seed(self.batch_seed) + + dataset = None + if(stage == "train"): + dataset = self.train_dataset + # Filter the dataset, if necessary + dataset.reroll() + elif(stage == "eval"): + dataset = self.eval_dataset + elif(stage == "predict"): + dataset = self.predict_dataset + else: + raise ValueError("Invalid stage") + + batch_collator = OpenFoldBatchCollator() + + dl = OpenFoldDataLoader( + dataset, + config=self.config, + stage=stage, + generator=generator, + batch_size=self.config.data_module.data_loaders.batch_size, + num_workers=self.config.data_module.data_loaders.num_workers, + collate_fn=batch_collator, + ) + + return dl + + def train_dataloader(self): + return self._gen_dataloader("train") + + def val_dataloader(self): + if(self.eval_dataset is not None): + return self._gen_dataloader("eval") + return None + + def predict_dataloader(self): + return self._gen_dataloader("predict") + + +class DummyDataset(torch.utils.data.Dataset): + def __init__(self, batch_path): + with open(batch_path, "rb") as f: + self.batch = pickle.load(f) + + def __getitem__(self, idx): + return copy.deepcopy(self.batch) + + def __len__(self): + return 1000 + + +class DummyDataLoader(pl.LightningDataModule): + def __init__(self, batch_path): + super().__init__() + self.dataset = DummyDataset(batch_path) + + def train_dataloader(self): + return torch.utils.data.DataLoader(self.dataset) diff --git a/openfold/data/data_pipeline.py b/openfold/data/data_pipeline.py new file mode 100644 index 0000000..aa3aae6 --- /dev/null +++ b/openfold/data/data_pipeline.py @@ -0,0 +1,826 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import os +import datetime +from multiprocessing import cpu_count +from typing import Mapping, Optional, Sequence, Any + +import numpy as np + +from openfold.data import templates, parsers, mmcif_parsing +from openfold.data.tools import jackhmmer, hhblits, hhsearch +from openfold.data.tools.utils import to_date +from openfold.np import residue_constants, protein + + +FeatureDict = Mapping[str, np.ndarray] + +def empty_template_feats(n_res) -> FeatureDict: + return { + "template_aatype": np.zeros((0, n_res)).astype(np.int64), + "template_all_atom_positions": + np.zeros((0, n_res, 37, 3)).astype(np.float32), + "template_sum_probs": np.zeros((0, 1)).astype(np.float32), + "template_all_atom_mask": np.zeros((0, n_res, 37)).astype(np.float32), + } + + +def make_template_features( + input_sequence: str, + hits: Sequence[Any], + template_featurizer: Any, + query_pdb_code: Optional[str] = None, + query_release_date: Optional[str] = None, +) -> FeatureDict: + hits_cat = sum(hits.values(), []) + if(len(hits_cat) == 0 or template_featurizer is None): + template_features = empty_template_feats(len(input_sequence)) + else: + templates_result = template_featurizer.get_templates( + query_sequence=input_sequence, + query_pdb_code=query_pdb_code, + query_release_date=query_release_date, + hits=hits_cat, + ) + template_features = templates_result.features + + # The template featurizer doesn't format empty template features + # properly. This is a quick fix. + if(template_features["template_aatype"].shape[0] == 0): + template_features = empty_template_feats(len(input_sequence)) + + return template_features + + +def unify_template_features( + template_feature_list: Sequence[FeatureDict] +) -> FeatureDict: + out_dicts = [] + seq_lens = [fd["template_aatype"].shape[1] for fd in template_feature_list] + for i, fd in enumerate(template_feature_list): + out_dict = {} + n_templates, n_res = fd["template_aatype"].shape[:2] + for k,v in fd.items(): + seq_keys = [ + "template_aatype", + "template_all_atom_positions", + "template_all_atom_mask", + ] + if(k in seq_keys): + new_shape = list(v.shape) + assert(new_shape[1] == n_res) + new_shape[1] = sum(seq_lens) + new_array = np.zeros(new_shape, dtype=v.dtype) + + if(k == "template_aatype"): + new_array[..., residue_constants.HHBLITS_AA_TO_ID['-']] = 1 + + offset = sum(seq_lens[:i]) + new_array[:, offset:offset + seq_lens[i]] = v + out_dict[k] = new_array + else: + out_dict[k] = v + + chain_indices = np.array(n_templates * [i]) + out_dict["template_chain_index"] = chain_indices + + if(n_templates != 0): + out_dicts.append(out_dict) + + out_dict = { + k: np.concatenate([od[k] for od in out_dicts]) for k in out_dicts[0] + } + + return out_dict + + +def make_sequence_features( + sequence: str, description: str, num_res: int +) -> FeatureDict: + """Construct a feature dict of sequence features.""" + features = {} + features["aatype"] = residue_constants.sequence_to_onehot( + sequence=sequence, + mapping=residue_constants.restype_order_with_x, + map_unknown_to_x=True, + ) + features["between_segment_residues"] = np.zeros((num_res,), dtype=np.int32) + features["domain_name"] = np.array( + [description.encode("utf-8")], dtype=np.object_ + ) + features["residue_index"] = np.array(range(num_res), dtype=np.int32) + features["seq_length"] = np.array([num_res] * num_res, dtype=np.int32) + features["sequence"] = np.array( + [sequence.encode("utf-8")], dtype=np.object_ + ) + return features + + +def make_mmcif_features( + mmcif_object: mmcif_parsing.MmcifObject, chain_id: str +) -> FeatureDict: + input_sequence = mmcif_object.chain_to_seqres[chain_id] + description = "_".join([mmcif_object.file_id, chain_id]) + num_res = len(input_sequence) + + mmcif_feats = {} + + mmcif_feats.update( + make_sequence_features( + sequence=input_sequence, + description=description, + num_res=num_res, + ) + ) + + all_atom_positions, all_atom_mask = mmcif_parsing.get_atom_coords( + mmcif_object=mmcif_object, chain_id=chain_id + ) + mmcif_feats["all_atom_positions"] = all_atom_positions + mmcif_feats["all_atom_mask"] = all_atom_mask + + mmcif_feats["resolution"] = np.array( + [mmcif_object.header["resolution"]], dtype=np.float32 + ) + + mmcif_feats["release_date"] = np.array( + [mmcif_object.header["release_date"].encode("utf-8")], dtype=np.object_ + ) + + mmcif_feats["is_distillation"] = np.array(0., dtype=np.float32) + + return mmcif_feats + + +def _aatype_to_str_sequence(aatype): + return ''.join([ + residue_constants.restypes_with_x[aatype[i]] + for i in range(len(aatype)) + ]) + + +def make_protein_features( + protein_object: protein.Protein, + description: str, + _is_distillation: bool = False, +) -> FeatureDict: + pdb_feats = {} + aatype = protein_object.aatype + sequence = _aatype_to_str_sequence(aatype) + pdb_feats.update( + make_sequence_features( + sequence=sequence, + description=description, + num_res=len(protein_object.aatype), + ) + ) + + all_atom_positions = protein_object.atom_positions + all_atom_mask = protein_object.atom_mask + + pdb_feats["all_atom_positions"] = all_atom_positions.astype(np.float32) + pdb_feats["all_atom_mask"] = all_atom_mask.astype(np.float32) + + pdb_feats["resolution"] = np.array([0.]).astype(np.float32) + pdb_feats["is_distillation"] = np.array( + 1. if _is_distillation else 0. + ).astype(np.float32) + + return pdb_feats + + +def make_pdb_features( + protein_object: protein.Protein, + description: str, + is_distillation: bool = True, + confidence_threshold: float = 50., +) -> FeatureDict: + pdb_feats = make_protein_features( + protein_object, description, _is_distillation=True + ) + + if(is_distillation): + high_confidence = protein_object.b_factors > confidence_threshold + high_confidence = np.any(high_confidence, axis=-1) + pdb_feats["all_atom_mask"] *= high_confidence[..., None] + + return pdb_feats + + +def make_msa_features( + msas: Sequence[Sequence[str]], + deletion_matrices: Sequence[parsers.DeletionMatrix], +) -> FeatureDict: + """Constructs a feature dict of MSA features.""" + if not msas: + raise ValueError("At least one MSA must be provided.") + + int_msa = [] + deletion_matrix = [] + seen_sequences = set() + for msa_index, msa in enumerate(msas): + if not msa: + raise ValueError( + f"MSA {msa_index} must contain at least one sequence." + ) + for sequence_index, sequence in enumerate(msa): + if sequence in seen_sequences: + continue + seen_sequences.add(sequence) + int_msa.append( + [residue_constants.HHBLITS_AA_TO_ID[res] for res in sequence] + ) + deletion_matrix.append(deletion_matrices[msa_index][sequence_index]) + + num_res = len(msas[0][0]) + num_alignments = len(int_msa) + features = {} + features["deletion_matrix_int"] = np.array(deletion_matrix, dtype=np.int32) + features["msa"] = np.array(int_msa, dtype=np.int32) + features["num_alignments"] = np.array( + [num_alignments] * num_res, dtype=np.int32 + ) + return features + + +class AlignmentRunner: + """Runs alignment tools and saves the results""" + def __init__( + self, + jackhmmer_binary_path: Optional[str] = None, + hhblits_binary_path: Optional[str] = None, + hhsearch_binary_path: Optional[str] = None, + uniref90_database_path: Optional[str] = None, + mgnify_database_path: Optional[str] = None, + bfd_database_path: Optional[str] = None, + uniclust30_database_path: Optional[str] = None, + pdb70_database_path: Optional[str] = None, + use_small_bfd: Optional[bool] = None, + no_cpus: Optional[int] = None, + uniref_max_hits: int = 10000, + mgnify_max_hits: int = 5000, + ): + """ + Args: + jackhmmer_binary_path: + Path to jackhmmer binary + hhblits_binary_path: + Path to hhblits binary + hhsearch_binary_path: + Path to hhsearch binary + uniref90_database_path: + Path to uniref90 database. If provided, jackhmmer_binary_path + must also be provided + mgnify_database_path: + Path to mgnify database. If provided, jackhmmer_binary_path + must also be provided + bfd_database_path: + Path to BFD database. Depending on the value of use_small_bfd, + one of hhblits_binary_path or jackhmmer_binary_path must be + provided. + uniclust30_database_path: + Path to uniclust30. Searched alongside BFD if use_small_bfd is + false. + pdb70_database_path: + Path to pdb70 database. + use_small_bfd: + Whether to search the BFD database alone with jackhmmer or + in conjunction with uniclust30 with hhblits. + no_cpus: + The number of CPUs available for alignment. By default, all + CPUs are used. + uniref_max_hits: + Max number of uniref hits + mgnify_max_hits: + Max number of mgnify hits + """ + db_map = { + "jackhmmer": { + "binary": jackhmmer_binary_path, + "dbs": [ + uniref90_database_path, + mgnify_database_path, + bfd_database_path if use_small_bfd else None, + ], + }, + "hhblits": { + "binary": hhblits_binary_path, + "dbs": [ + bfd_database_path if not use_small_bfd else None, + ], + }, + "hhsearch": { + "binary": hhsearch_binary_path, + "dbs": [ + pdb70_database_path, + ], + }, + } + + for name, dic in db_map.items(): + binary, dbs = dic["binary"], dic["dbs"] + if(binary is None and not all([x is None for x in dbs])): + raise ValueError( + f"{name} DBs provided but {name} binary is None" + ) + + if(not all([x is None for x in db_map["hhsearch"]["dbs"]]) + and uniref90_database_path is None): + raise ValueError( + """uniref90_database_path must be specified in order to perform + template search""" + ) + + self.uniref_max_hits = uniref_max_hits + self.mgnify_max_hits = mgnify_max_hits + self.use_small_bfd = use_small_bfd + + if(no_cpus is None): + no_cpus = cpu_count() + + self.jackhmmer_uniref90_runner = None + if(jackhmmer_binary_path is not None and + uniref90_database_path is not None + ): + self.jackhmmer_uniref90_runner = jackhmmer.Jackhmmer( + binary_path=jackhmmer_binary_path, + database_path=uniref90_database_path, + n_cpu=no_cpus, + ) + + self.jackhmmer_small_bfd_runner = None + self.hhblits_bfd_uniclust_runner = None + if(bfd_database_path is not None): + if use_small_bfd: + self.jackhmmer_small_bfd_runner = jackhmmer.Jackhmmer( + binary_path=jackhmmer_binary_path, + database_path=bfd_database_path, + n_cpu=no_cpus, + ) + else: + dbs = [bfd_database_path] + if(uniclust30_database_path is not None): + dbs.append(uniclust30_database_path) + self.hhblits_bfd_uniclust_runner = hhblits.HHBlits( + binary_path=hhblits_binary_path, + databases=dbs, + n_cpu=no_cpus, + ) + + self.jackhmmer_mgnify_runner = None + if(mgnify_database_path is not None): + self.jackhmmer_mgnify_runner = jackhmmer.Jackhmmer( + binary_path=jackhmmer_binary_path, + database_path=mgnify_database_path, + n_cpu=no_cpus, + ) + + self.hhsearch_pdb70_runner = None + if(pdb70_database_path is not None): + self.hhsearch_pdb70_runner = hhsearch.HHSearch( + binary_path=hhsearch_binary_path, + databases=[pdb70_database_path], + n_cpu=no_cpus, + ) + + def run( + self, + fasta_path: str, + output_dir: str, + ): + """Runs alignment tools on a sequence""" + if(self.jackhmmer_uniref90_runner is not None): + jackhmmer_uniref90_result = self.jackhmmer_uniref90_runner.query( + fasta_path + )[0] + uniref90_msa_as_a3m = parsers.convert_stockholm_to_a3m( + jackhmmer_uniref90_result["sto"], + max_sequences=self.uniref_max_hits + ) + uniref90_out_path = os.path.join(output_dir, "uniref90_hits.a3m") + with open(uniref90_out_path, "w") as f: + f.write(uniref90_msa_as_a3m) + + if(self.hhsearch_pdb70_runner is not None): + hhsearch_result = self.hhsearch_pdb70_runner.query( + uniref90_msa_as_a3m + ) + pdb70_out_path = os.path.join(output_dir, "pdb70_hits.hhr") + with open(pdb70_out_path, "w") as f: + f.write(hhsearch_result) + + if(self.jackhmmer_mgnify_runner is not None): + jackhmmer_mgnify_result = self.jackhmmer_mgnify_runner.query( + fasta_path + )[0] + mgnify_msa_as_a3m = parsers.convert_stockholm_to_a3m( + jackhmmer_mgnify_result["sto"], + max_sequences=self.mgnify_max_hits + ) + mgnify_out_path = os.path.join(output_dir, "mgnify_hits.a3m") + with open(mgnify_out_path, "w") as f: + f.write(mgnify_msa_as_a3m) + + if(self.use_small_bfd and self.jackhmmer_small_bfd_runner is not None): + jackhmmer_small_bfd_result = self.jackhmmer_small_bfd_runner.query( + fasta_path + )[0] + bfd_out_path = os.path.join(output_dir, "small_bfd_hits.sto") + with open(bfd_out_path, "w") as f: + f.write(jackhmmer_small_bfd_result["sto"]) + elif(self.hhblits_bfd_uniclust_runner is not None): + hhblits_bfd_uniclust_result = ( + self.hhblits_bfd_uniclust_runner.query(fasta_path) + ) + if output_dir is not None: + bfd_out_path = os.path.join(output_dir, "bfd_uniclust_hits.a3m") + with open(bfd_out_path, "w") as f: + f.write(hhblits_bfd_uniclust_result["a3m"]) + + +class DataPipeline: + """Assembles input features.""" + def __init__( + self, + template_featurizer: Optional[templates.TemplateHitFeaturizer], + ): + self.template_featurizer = template_featurizer + + def _parse_msa_data( + self, + alignment_dir: str, + alignment_index: Optional[Any] = None, + ) -> Mapping[str, Any]: + msa_data = {} + if(alignment_index is not None): + fp = open(os.path.join(alignment_dir, alignment_index["db"]), "rb") + + def read_msa(start, size): + fp.seek(start) + msa = fp.read(size).decode("utf-8") + return msa + + for (name, start, size) in alignment_index["files"]: + ext = os.path.splitext(name)[-1] + + if(ext == ".a3m"): + msa, deletion_matrix = parsers.parse_a3m( + read_msa(start, size) + ) + data = {"msa": msa, "deletion_matrix": deletion_matrix} + elif(ext == ".sto"): + msa, deletion_matrix, _ = parsers.parse_stockholm( + read_msa(start, size) + ) + data = {"msa": msa, "deletion_matrix": deletion_matrix} + else: + continue + + msa_data[name] = data + + fp.close() + else: + for f in os.listdir(alignment_dir): + path = os.path.join(alignment_dir, f) + ext = os.path.splitext(f)[-1] + + if(ext == ".a3m"): + with open(path, "r") as fp: + msa, deletion_matrix = parsers.parse_a3m(fp.read()) + data = {"msa": msa, "deletion_matrix": deletion_matrix} + elif(ext == ".sto"): + with open(path, "r") as fp: + msa, deletion_matrix, _ = parsers.parse_stockholm( + fp.read() + ) + data = {"msa": msa, "deletion_matrix": deletion_matrix} + else: + continue + + msa_data[f] = data + + return msa_data + + def _parse_template_hits( + self, + alignment_dir: str, + alignment_index: Optional[Any] = None + ) -> Mapping[str, Any]: + all_hits = {} + if(alignment_index is not None): + fp = open(os.path.join(alignment_dir, alignment_index["db"]), 'rb') + + def read_template(start, size): + fp.seek(start) + return fp.read(size).decode("utf-8") + + for (name, start, size) in alignment_index["files"]: + ext = os.path.splitext(name)[-1] + + if(ext == ".hhr"): + hits = parsers.parse_hhr(read_template(start, size)) + all_hits[name] = hits + + fp.close() + else: + for f in os.listdir(alignment_dir): + path = os.path.join(alignment_dir, f) + ext = os.path.splitext(f)[-1] + + if(ext == ".hhr"): + with open(path, "r") as fp: + hits = parsers.parse_hhr(fp.read()) + all_hits[f] = hits + + return all_hits + + def _get_msas(self, + alignment_dir: str, + input_sequence: Optional[str] = None, + alignment_index: Optional[str] = None, + ): + msa_data = self._parse_msa_data(alignment_dir, alignment_index) + if(len(msa_data) == 0): + if(input_sequence is None): + raise ValueError( + """ + If the alignment dir contains no MSAs, an input sequence + must be provided. + """ + ) + msa_data["dummy"] = { + "msa": [input_sequence], + "deletion_matrix": [[0 for _ in input_sequence]], + } + + msas, deletion_matrices = zip(*[ + (v["msa"], v["deletion_matrix"]) for v in msa_data.values() + ]) + + return msas, deletion_matrices + + def _process_msa_feats( + self, + alignment_dir: str, + input_sequence: Optional[str] = None, + alignment_index: Optional[str] = None + ) -> Mapping[str, Any]: + msas, deletion_matrices = self._get_msas( + alignment_dir, input_sequence, alignment_index + ) + msa_features = make_msa_features( + msas=msas, + deletion_matrices=deletion_matrices, + ) + + return msa_features + + def process_fasta( + self, + fasta_path: str, + alignment_dir: str, + alignment_index: Optional[str] = None, + ) -> FeatureDict: + """Assembles features for a single sequence in a FASTA file""" + with open(fasta_path) as f: + fasta_str = f.read() + input_seqs, input_descs = parsers.parse_fasta(fasta_str) + if len(input_seqs) != 1: + raise ValueError( + f"More than one input sequence found in {fasta_path}." + ) + input_sequence = input_seqs[0] + input_description = input_descs[0] + num_res = len(input_sequence) + + hits = self._parse_template_hits(alignment_dir, alignment_index) + template_features = make_template_features( + input_sequence, + hits, + self.template_featurizer, + ) + + sequence_features = make_sequence_features( + sequence=input_sequence, + description=input_description, + num_res=num_res, + ) + + msa_features = self._process_msa_feats(alignment_dir, input_sequence, alignment_index) + + return { + **sequence_features, + **msa_features, + **template_features + } + + def process_mmcif( + self, + mmcif: mmcif_parsing.MmcifObject, # parsing is expensive, so no path + alignment_dir: str, + chain_id: Optional[str] = None, + alignment_index: Optional[str] = None, + ) -> FeatureDict: + """ + Assembles features for a specific chain in an mmCIF object. + + If chain_id is None, it is assumed that there is only one chain + in the object. Otherwise, a ValueError is thrown. + """ + if chain_id is None: + chains = mmcif.structure.get_chains() + chain = next(chains, None) + if chain is None: + raise ValueError("No chains in mmCIF file") + chain_id = chain.id + + mmcif_feats = make_mmcif_features(mmcif, chain_id) + + input_sequence = mmcif.chain_to_seqres[chain_id] + hits = self._parse_template_hits(alignment_dir, alignment_index) + template_features = make_template_features( + input_sequence, + hits, + self.template_featurizer, + query_release_date=to_date(mmcif.header["release_date"]) + ) + + msa_features = self._process_msa_feats(alignment_dir, input_sequence, alignment_index) + + return {**mmcif_feats, **template_features, **msa_features} + + def process_pdb( + self, + pdb_path: str, + alignment_dir: str, + is_distillation: bool = True, + chain_id: Optional[str] = None, + _structure_index: Optional[str] = None, + alignment_index: Optional[str] = None, + ) -> FeatureDict: + """ + Assembles features for a protein in a PDB file. + """ + if(_structure_index is not None): + db_dir = os.path.dirname(pdb_path) + db = _structure_index["db"] + db_path = os.path.join(db_dir, db) + fp = open(db_path, "rb") + _, offset, length = _structure_index["files"][0] + fp.seek(offset) + pdb_str = fp.read(length).decode("utf-8") + fp.close() + else: + with open(pdb_path, 'r') as f: + pdb_str = f.read() + + protein_object = protein.from_pdb_string(pdb_str, chain_id) + input_sequence = _aatype_to_str_sequence(protein_object.aatype) + description = os.path.splitext(os.path.basename(pdb_path))[0].upper() + pdb_feats = make_pdb_features( + protein_object, + description, + is_distillation=is_distillation + ) + + hits = self._parse_template_hits(alignment_dir, alignment_index) + template_features = make_template_features( + input_sequence, + hits, + self.template_featurizer, + ) + + msa_features = self._process_msa_feats(alignment_dir, input_sequence, alignment_index) + + return {**pdb_feats, **template_features, **msa_features} + + def process_core( + self, + core_path: str, + alignment_dir: str, + alignment_index: Optional[str] = None, + ) -> FeatureDict: + """ + Assembles features for a protein in a ProteinNet .core file. + """ + with open(core_path, 'r') as f: + core_str = f.read() + + protein_object = protein.from_proteinnet_string(core_str) + input_sequence = _aatype_to_str_sequence(protein_object.aatype) + description = os.path.splitext(os.path.basename(core_path))[0].upper() + core_feats = make_protein_features(protein_object, description) + + hits = self._parse_template_hits(alignment_dir, alignment_index) + template_features = make_template_features( + input_sequence, + hits, + self.template_featurizer, + ) + + msa_features = self._process_msa_feats(alignment_dir, input_sequence) + + return {**core_feats, **template_features, **msa_features} + + def process_multiseq_fasta(self, + fasta_path: str, + super_alignment_dir: str, + ri_gap: int = 200, + ) -> FeatureDict: + """ + Assembles features for a multi-sequence FASTA. Uses Minkyung Baek's + hack from Twitter (a.k.a. AlphaFold-Gap). + """ + with open(fasta_path, 'r') as f: + fasta_str = f.read() + + input_seqs, input_descs = parsers.parse_fasta(fasta_str) + + # No whitespace allowed + input_descs = [i.split()[0] for i in input_descs] + + # Stitch all of the sequences together + input_sequence = ''.join(input_seqs) + input_description = '-'.join(input_descs) + num_res = len(input_sequence) + + sequence_features = make_sequence_features( + sequence=input_sequence, + description=input_description, + num_res=num_res, + ) + + seq_lens = [len(s) for s in input_seqs] + total_offset = 0 + for sl in seq_lens: + total_offset += sl + sequence_features["residue_index"][total_offset:] += ri_gap + + msa_list = [] + deletion_mat_list = [] + for seq, desc in zip(input_seqs, input_descs): + alignment_dir = os.path.join( + super_alignment_dir, desc + ) + msas, deletion_mats = self._get_msas( + alignment_dir, seq, None + ) + msa_list.append(msas) + deletion_mat_list.append(deletion_mats) + + final_msa = [] + final_deletion_mat = [] + msa_it = enumerate(zip(msa_list, deletion_mat_list)) + for i, (msas, deletion_mats) in msa_it: + prec, post = sum(seq_lens[:i]), sum(seq_lens[i + 1:]) + msas = [ + [prec * '-' + seq + post * '-' for seq in msa] for msa in msas + ] + deletion_mats = [ + [prec * [0] + dml + post * [0] for dml in deletion_mat] + for deletion_mat in deletion_mats + ] + + assert(len(msas[0][-1]) == len(input_sequence)) + + final_msa.extend(msas) + final_deletion_mat.extend(deletion_mats) + + msa_features = make_msa_features( + msas=final_msa, + deletion_matrices=final_deletion_mat, + ) + + template_feature_list = [] + for seq, desc in zip(input_seqs, input_descs): + alignment_dir = os.path.join( + super_alignment_dir, desc + ) + hits = self._parse_template_hits(alignment_dir, alignment_index=None) + template_features = make_template_features( + seq, + hits, + self.template_featurizer, + ) + template_feature_list.append(template_features) + + template_features = unify_template_features(template_feature_list) + + return { + **sequence_features, + **msa_features, + **template_features, + } diff --git a/openfold/data/data_transforms.py b/openfold/data/data_transforms.py new file mode 100644 index 0000000..a99ab1f --- /dev/null +++ b/openfold/data/data_transforms.py @@ -0,0 +1,1212 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import itertools +from functools import reduce, wraps +from operator import add + +import numpy as np +import torch + +from openfold.config import NUM_RES, NUM_EXTRA_SEQ, NUM_TEMPLATES, NUM_MSA_SEQ +from openfold.np import residue_constants as rc +from openfold.utils.rigid_utils import Rotation, Rigid +from openfold.utils.tensor_utils import ( + tree_map, + tensor_tree_map, + batched_gather, +) + + +MSA_FEATURE_NAMES = [ + "msa", + "deletion_matrix", + "msa_mask", + "msa_row_mask", + "bert_mask", + "true_msa", +] + + +def cast_to_64bit_ints(protein): + # We keep all ints as int64 + for k, v in protein.items(): + if v.dtype == torch.int32: + protein[k] = v.type(torch.int64) + + return protein + + +def make_one_hot(x, num_classes): + x_one_hot = torch.zeros(*x.shape, num_classes, device=x.device) + x_one_hot.scatter_(-1, x.unsqueeze(-1), 1) + return x_one_hot + + +def make_seq_mask(protein): + protein["seq_mask"] = torch.ones( + protein["aatype"].shape, dtype=torch.float32 + ) + return protein + + +def make_template_mask(protein): + protein["template_mask"] = torch.ones( + protein["template_aatype"].shape[0], dtype=torch.float32 + ) + return protein + + +def curry1(f): + """Supply all arguments but the first.""" + @wraps(f) + def fc(*args, **kwargs): + return lambda x: f(x, *args, **kwargs) + + return fc + + +def make_all_atom_aatype(protein): + protein["all_atom_aatype"] = protein["aatype"] + return protein + + +def fix_templates_aatype(protein): + # Map one-hot to indices + num_templates = protein["template_aatype"].shape[0] + if(num_templates > 0): + protein["template_aatype"] = torch.argmax( + protein["template_aatype"], dim=-1 + ) + # Map hhsearch-aatype to our aatype. + new_order_list = rc.MAP_HHBLITS_AATYPE_TO_OUR_AATYPE + new_order = torch.tensor( + new_order_list, dtype=torch.int64, device=protein["aatype"].device, + ).expand(num_templates, -1) + protein["template_aatype"] = torch.gather( + new_order, 1, index=protein["template_aatype"] + ) + + return protein + + +def correct_msa_restypes(protein): + """Correct MSA restype to have the same order as rc.""" + new_order_list = rc.MAP_HHBLITS_AATYPE_TO_OUR_AATYPE + new_order = torch.tensor( + [new_order_list] * protein["msa"].shape[1], + device=protein["msa"].device, + ).transpose(0, 1) + protein["msa"] = torch.gather(new_order, 0, protein["msa"]) + + perm_matrix = np.zeros((22, 22), dtype=np.float32) + perm_matrix[range(len(new_order_list)), new_order_list] = 1.0 + + for k in protein: + if "profile" in k: + num_dim = protein[k].shape.as_list()[-1] + assert num_dim in [ + 20, + 21, + 22, + ], "num_dim for %s out of expected range: %s" % (k, num_dim) + protein[k] = torch.dot(protein[k], perm_matrix[:num_dim, :num_dim]) + + return protein + + +def squeeze_features(protein): + """Remove singleton and repeated dimensions in protein features.""" + protein["aatype"] = torch.argmax(protein["aatype"], dim=-1) + for k in [ + "domain_name", + "msa", + "num_alignments", + "seq_length", + "sequence", + "superfamily", + "deletion_matrix", + "resolution", + "between_segment_residues", + "residue_index", + "template_all_atom_mask", + ]: + if k in protein: + final_dim = protein[k].shape[-1] + if isinstance(final_dim, int) and final_dim == 1: + if torch.is_tensor(protein[k]): + protein[k] = torch.squeeze(protein[k], dim=-1) + else: + protein[k] = np.squeeze(protein[k], axis=-1) + + for k in ["seq_length", "num_alignments"]: + if k in protein: + protein[k] = protein[k][0] + + return protein + + +@curry1 +def randomly_replace_msa_with_unknown(protein, replace_proportion): + """Replace a portion of the MSA with 'X'.""" + msa_mask = torch.rand(protein["msa"].shape) < replace_proportion + x_idx = 20 + gap_idx = 21 + msa_mask = torch.logical_and(msa_mask, protein["msa"] != gap_idx) + protein["msa"] = torch.where( + msa_mask, + torch.ones_like(protein["msa"]) * x_idx, + protein["msa"] + ) + aatype_mask = torch.rand(protein["aatype"].shape) < replace_proportion + + protein["aatype"] = torch.where( + aatype_mask, + torch.ones_like(protein["aatype"]) * x_idx, + protein["aatype"], + ) + return protein + + +@curry1 +def sample_msa(protein, max_seq, keep_extra, seed=None): + """Sample MSA randomly, remaining sequences are stored are stored as `extra_*`.""" + num_seq = protein["msa"].shape[0] + g = torch.Generator(device=protein["msa"].device) + if seed is not None: + g.manual_seed(seed) + shuffled = torch.randperm(num_seq - 1, generator=g) + 1 + index_order = torch.cat( + (torch.tensor([0], device=shuffled.device), shuffled), + dim=0 + ) + num_sel = min(max_seq, num_seq) + sel_seq, not_sel_seq = torch.split( + index_order, [num_sel, num_seq - num_sel] + ) + + for k in MSA_FEATURE_NAMES: + if k in protein: + if keep_extra: + protein["extra_" + k] = torch.index_select( + protein[k], 0, not_sel_seq + ) + protein[k] = torch.index_select(protein[k], 0, sel_seq) + + return protein + + +@curry1 +def add_distillation_flag(protein, distillation): + protein['is_distillation'] = distillation + return protein + +@curry1 +def sample_msa_distillation(protein, max_seq): + if(protein["is_distillation"] == 1): + protein = sample_msa(max_seq, keep_extra=False)(protein) + return protein + + +@curry1 +def crop_extra_msa(protein, max_extra_msa): + num_seq = protein["extra_msa"].shape[0] + num_sel = min(max_extra_msa, num_seq) + select_indices = torch.randperm(num_seq)[:num_sel] + for k in MSA_FEATURE_NAMES: + if "extra_" + k in protein: + protein["extra_" + k] = torch.index_select( + protein["extra_" + k], 0, select_indices + ) + + return protein + + +def delete_extra_msa(protein): + for k in MSA_FEATURE_NAMES: + if "extra_" + k in protein: + del protein["extra_" + k] + return protein + + +# Not used in inference +@curry1 +def block_delete_msa(protein, config): + num_seq = protein["msa"].shape[0] + block_num_seq = torch.floor( + torch.tensor(num_seq, dtype=torch.float32, device=protein["msa"].device) + * config.msa_fraction_per_block + ).to(torch.int32) + + if config.randomize_num_blocks: + nb = torch.distributions.uniform.Uniform( + 0, config.num_blocks + 1 + ).sample() + else: + nb = config.num_blocks + + del_block_starts = torch.distributions.Uniform(0, num_seq).sample(nb) + del_blocks = del_block_starts[:, None] + torch.range(block_num_seq) + del_blocks = torch.clip(del_blocks, 0, num_seq - 1) + del_indices = torch.unique(torch.sort(torch.reshape(del_blocks, [-1])))[0] + + # Make sure we keep the original sequence + combined = torch.cat((torch.range(1, num_seq)[None], del_indices[None])) + uniques, counts = combined.unique(return_counts=True) + difference = uniques[counts == 1] + intersection = uniques[counts > 1] + keep_indices = torch.squeeze(difference, 0) + + for k in MSA_FEATURE_NAMES: + if k in protein: + protein[k] = torch.gather(protein[k], keep_indices) + + return protein + + +@curry1 +def nearest_neighbor_clusters(protein, gap_agreement_weight=0.0): + weights = torch.cat( + [ + torch.ones(21, device=protein["msa"].device), + gap_agreement_weight * torch.ones(1, device=protein["msa"].device), + torch.zeros(1, device=protein["msa"].device) + ], + 0, + ) + + # Make agreement score as weighted Hamming distance + msa_one_hot = make_one_hot(protein["msa"], 23) + sample_one_hot = protein["msa_mask"][:, :, None] * msa_one_hot + extra_msa_one_hot = make_one_hot(protein["extra_msa"], 23) + extra_one_hot = protein["extra_msa_mask"][:, :, None] * extra_msa_one_hot + + num_seq, num_res, _ = sample_one_hot.shape + extra_num_seq, _, _ = extra_one_hot.shape + + # Compute tf.einsum('mrc,nrc,c->mn', sample_one_hot, extra_one_hot, weights) + # in an optimized fashion to avoid possible memory or computation blowup. + agreement = torch.matmul( + torch.reshape(extra_one_hot, [extra_num_seq, num_res * 23]), + torch.reshape( + sample_one_hot * weights, [num_seq, num_res * 23] + ).transpose(0, 1), + ) + + # Assign each sequence in the extra sequences to the closest MSA sample + protein["extra_cluster_assignment"] = torch.argmax(agreement, dim=1).to( + torch.int64 + ) + + return protein + + +def unsorted_segment_sum(data, segment_ids, num_segments): + """ + Computes the sum along segments of a tensor. Similar to + tf.unsorted_segment_sum, but only supports 1-D indices. + + :param data: A tensor whose segments are to be summed. + :param segment_ids: The 1-D segment indices tensor. + :param num_segments: The number of segments. + :return: A tensor of same data type as the data argument. + """ + assert ( + len(segment_ids.shape) == 1 and + segment_ids.shape[0] == data.shape[0] + ) + segment_ids = segment_ids.view( + segment_ids.shape[0], *((1,) * len(data.shape[1:])) + ) + segment_ids = segment_ids.expand(data.shape) + shape = [num_segments] + list(data.shape[1:]) + tensor = ( + torch.zeros(*shape, device=segment_ids.device) + .scatter_add_(0, segment_ids, data.float()) + ) + tensor = tensor.type(data.dtype) + return tensor + + +@curry1 +def summarize_clusters(protein): + """Produce profile and deletion_matrix_mean within each cluster.""" + num_seq = protein["msa"].shape[0] + + def csum(x): + return unsorted_segment_sum( + x, protein["extra_cluster_assignment"], num_seq + ) + + mask = protein["extra_msa_mask"] + mask_counts = 1e-6 + protein["msa_mask"] + csum(mask) # Include center + + msa_sum = csum(mask[:, :, None] * make_one_hot(protein["extra_msa"], 23)) + msa_sum += make_one_hot(protein["msa"], 23) # Original sequence + protein["cluster_profile"] = msa_sum / mask_counts[:, :, None] + del msa_sum + + del_sum = csum(mask * protein["extra_deletion_matrix"]) + del_sum += protein["deletion_matrix"] # Original sequence + protein["cluster_deletion_mean"] = del_sum / mask_counts + del del_sum + + return protein + + +def make_msa_mask(protein): + """Mask features are all ones, but will later be zero-padded.""" + protein["msa_mask"] = torch.ones(protein["msa"].shape, dtype=torch.float32) + protein["msa_row_mask"] = torch.ones( + (protein["msa"].shape[0]), dtype=torch.float32 + ) + return protein + + +def pseudo_beta_fn(aatype, all_atom_positions, all_atom_mask): + """Create pseudo beta features.""" + is_gly = torch.eq(aatype, rc.restype_order["G"]) + ca_idx = rc.atom_order["CA"] + cb_idx = rc.atom_order["CB"] + pseudo_beta = torch.where( + torch.tile(is_gly[..., None], [1] * len(is_gly.shape) + [3]), + all_atom_positions[..., ca_idx, :], + all_atom_positions[..., cb_idx, :], + ) + + if all_atom_mask is not None: + pseudo_beta_mask = torch.where( + is_gly, all_atom_mask[..., ca_idx], all_atom_mask[..., cb_idx] + ) + return pseudo_beta, pseudo_beta_mask + else: + return pseudo_beta + + +@curry1 +def make_pseudo_beta(protein, prefix=""): + """Create pseudo-beta (alpha for glycine) position and mask.""" + assert prefix in ["", "template_"] + ( + protein[prefix + "pseudo_beta"], + protein[prefix + "pseudo_beta_mask"], + ) = pseudo_beta_fn( + protein["template_aatype" if prefix else "aatype"], + protein[prefix + "all_atom_positions"], + protein["template_all_atom_mask" if prefix else "all_atom_mask"], + ) + return protein + + +@curry1 +def add_constant_field(protein, key, value): + protein[key] = torch.tensor(value, device=protein["msa"].device) + return protein + + +def shaped_categorical(probs, epsilon=1e-10): + ds = probs.shape + num_classes = ds[-1] + distribution = torch.distributions.categorical.Categorical( + torch.reshape(probs + epsilon, [-1, num_classes]) + ) + counts = distribution.sample() + return torch.reshape(counts, ds[:-1]) + + +def make_hhblits_profile(protein): + """Compute the HHblits MSA profile if not already present.""" + if "hhblits_profile" in protein: + return protein + + # Compute the profile for every residue (over all MSA sequences). + msa_one_hot = make_one_hot(protein["msa"], 22) + + protein["hhblits_profile"] = torch.mean(msa_one_hot, dim=0) + return protein + + +@curry1 +def make_masked_msa(protein, config, replace_fraction): + """Create data for BERT on raw MSA.""" + # Add a random amino acid uniformly. + random_aa = torch.tensor( + [0.05] * 20 + [0.0, 0.0], + dtype=torch.float32, + device=protein["aatype"].device + ) + + categorical_probs = ( + config.uniform_prob * random_aa + + config.profile_prob * protein["hhblits_profile"] + + config.same_prob * make_one_hot(protein["msa"], 22) + ) + + # Put all remaining probability on [MASK] which is a new column + pad_shapes = list( + reduce(add, [(0, 0) for _ in range(len(categorical_probs.shape))]) + ) + pad_shapes[1] = 1 + mask_prob = ( + 1.0 - config.profile_prob - config.same_prob - config.uniform_prob + ) + assert mask_prob >= 0.0 + + categorical_probs = torch.nn.functional.pad( + categorical_probs, pad_shapes, value=mask_prob + ) + + sh = protein["msa"].shape + mask_position = torch.rand(sh) < replace_fraction + + bert_msa = shaped_categorical(categorical_probs) + bert_msa = torch.where(mask_position, bert_msa, protein["msa"]) + + # Mix real and masked MSA + protein["bert_mask"] = mask_position.to(torch.float32) + protein["true_msa"] = protein["msa"] + protein["msa"] = bert_msa + + return protein + + +@curry1 +def make_fixed_size( + protein, + shape_schema, + msa_cluster_size, + extra_msa_size, + num_res=0, + num_templates=0, +): + """Guess at the MSA and sequence dimension to make fixed size.""" + pad_size_map = { + NUM_RES: num_res, + NUM_MSA_SEQ: msa_cluster_size, + NUM_EXTRA_SEQ: extra_msa_size, + NUM_TEMPLATES: num_templates, + } + + for k, v in protein.items(): + # Don't transfer this to the accelerator. + if k == "extra_cluster_assignment": + continue + shape = list(v.shape) + schema = shape_schema[k] + msg = "Rank mismatch between shape and shape schema for" + assert len(shape) == len(schema), f"{msg} {k}: {shape} vs {schema}" + pad_size = [ + pad_size_map.get(s2, None) or s1 for (s1, s2) in zip(shape, schema) + ] + + padding = [(0, p - v.shape[i]) for i, p in enumerate(pad_size)] + padding.reverse() + padding = list(itertools.chain(*padding)) + if padding: + protein[k] = torch.nn.functional.pad(v, padding) + protein[k] = torch.reshape(protein[k], pad_size) + + return protein + + +@curry1 +def make_msa_feat(protein): + """Create and concatenate MSA features.""" + # Whether there is a domain break. Always zero for chains, but keeping for + # compatibility with domain datasets. + has_break = torch.clip( + protein["between_segment_residues"].to(torch.float32), 0, 1 + ) + aatype_1hot = make_one_hot(protein["aatype"], 21) + + target_feat = [ + torch.unsqueeze(has_break, dim=-1), + aatype_1hot, # Everyone gets the original sequence. + ] + + msa_1hot = make_one_hot(protein["msa"], 23) + has_deletion = torch.clip(protein["deletion_matrix"], 0.0, 1.0) + deletion_value = torch.atan(protein["deletion_matrix"] / 3.0) * ( + 2.0 / np.pi + ) + + msa_feat = [ + msa_1hot, + torch.unsqueeze(has_deletion, dim=-1), + torch.unsqueeze(deletion_value, dim=-1), + ] + + if "cluster_profile" in protein: + deletion_mean_value = torch.atan( + protein["cluster_deletion_mean"] / 3.0 + ) * (2.0 / np.pi) + msa_feat.extend( + [ + protein["cluster_profile"], + torch.unsqueeze(deletion_mean_value, dim=-1), + ] + ) + + if "extra_deletion_matrix" in protein: + protein["extra_has_deletion"] = torch.clip( + protein["extra_deletion_matrix"], 0.0, 1.0 + ) + protein["extra_deletion_value"] = torch.atan( + protein["extra_deletion_matrix"] / 3.0 + ) * (2.0 / np.pi) + + protein["msa_feat"] = torch.cat(msa_feat, dim=-1) + protein["target_feat"] = torch.cat(target_feat, dim=-1) + return protein + + +@curry1 +def select_feat(protein, feature_list): + return {k: v for k, v in protein.items() if k in feature_list} + + +@curry1 +def crop_templates(protein, max_templates): + for k, v in protein.items(): + if k.startswith("template_"): + protein[k] = v[:max_templates] + return protein + + +def make_atom14_masks(protein): + """Construct denser atom positions (14 dimensions instead of 37).""" + restype_atom14_to_atom37 = [] + restype_atom37_to_atom14 = [] + restype_atom14_mask = [] + + for rt in rc.restypes: + atom_names = rc.restype_name_to_atom14_names[rc.restype_1to3[rt]] + restype_atom14_to_atom37.append( + [(rc.atom_order[name] if name else 0) for name in atom_names] + ) + atom_name_to_idx14 = {name: i for i, name in enumerate(atom_names)} + restype_atom37_to_atom14.append( + [ + (atom_name_to_idx14[name] if name in atom_name_to_idx14 else 0) + for name in rc.atom_types + ] + ) + + restype_atom14_mask.append( + [(1.0 if name else 0.0) for name in atom_names] + ) + + # Add dummy mapping for restype 'UNK' + restype_atom14_to_atom37.append([0] * 14) + restype_atom37_to_atom14.append([0] * 37) + restype_atom14_mask.append([0.0] * 14) + + restype_atom14_to_atom37 = torch.tensor( + restype_atom14_to_atom37, + dtype=torch.int32, + device=protein["aatype"].device, + ) + restype_atom37_to_atom14 = torch.tensor( + restype_atom37_to_atom14, + dtype=torch.int32, + device=protein["aatype"].device, + ) + restype_atom14_mask = torch.tensor( + restype_atom14_mask, + dtype=torch.float32, + device=protein["aatype"].device, + ) + protein_aatype = protein['aatype'].to(torch.long) + + # create the mapping for (residx, atom14) --> atom37, i.e. an array + # with shape (num_res, 14) containing the atom37 indices for this protein + residx_atom14_to_atom37 = restype_atom14_to_atom37[protein_aatype] + residx_atom14_mask = restype_atom14_mask[protein_aatype] + + protein["atom14_atom_exists"] = residx_atom14_mask + protein["residx_atom14_to_atom37"] = residx_atom14_to_atom37.long() + + # create the gather indices for mapping back + residx_atom37_to_atom14 = restype_atom37_to_atom14[protein_aatype] + protein["residx_atom37_to_atom14"] = residx_atom37_to_atom14.long() + + # create the corresponding mask + restype_atom37_mask = torch.zeros( + [21, 37], dtype=torch.float32, device=protein["aatype"].device + ) + for restype, restype_letter in enumerate(rc.restypes): + restype_name = rc.restype_1to3[restype_letter] + atom_names = rc.residue_atoms[restype_name] + for atom_name in atom_names: + atom_type = rc.atom_order[atom_name] + restype_atom37_mask[restype, atom_type] = 1 + + residx_atom37_mask = restype_atom37_mask[protein_aatype] + protein["atom37_atom_exists"] = residx_atom37_mask + + return protein + + +def make_atom14_masks_np(batch): + batch = tree_map( + lambda n: torch.tensor(n, device=batch["aatype"].device), + batch, + np.ndarray + ) + out = make_atom14_masks(batch) + out = tensor_tree_map(lambda t: np.array(t), out) + return out + + +def make_atom14_positions(protein): + """Constructs denser atom positions (14 dimensions instead of 37).""" + residx_atom14_mask = protein["atom14_atom_exists"] + residx_atom14_to_atom37 = protein["residx_atom14_to_atom37"] + + # Create a mask for known ground truth positions. + residx_atom14_gt_mask = residx_atom14_mask * batched_gather( + protein["all_atom_mask"], + residx_atom14_to_atom37, + dim=-1, + no_batch_dims=len(protein["all_atom_mask"].shape[:-1]), + ) + + # Gather the ground truth positions. + residx_atom14_gt_positions = residx_atom14_gt_mask[..., None] * ( + batched_gather( + protein["all_atom_positions"], + residx_atom14_to_atom37, + dim=-2, + no_batch_dims=len(protein["all_atom_positions"].shape[:-2]), + ) + ) + + protein["atom14_atom_exists"] = residx_atom14_mask + protein["atom14_gt_exists"] = residx_atom14_gt_mask + protein["atom14_gt_positions"] = residx_atom14_gt_positions + + # As the atom naming is ambiguous for 7 of the 20 amino acids, provide + # alternative ground truth coordinates where the naming is swapped + restype_3 = [rc.restype_1to3[res] for res in rc.restypes] + restype_3 += ["UNK"] + + # Matrices for renaming ambiguous atoms. + all_matrices = { + res: torch.eye( + 14, + dtype=protein["all_atom_mask"].dtype, + device=protein["all_atom_mask"].device, + ) + for res in restype_3 + } + for resname, swap in rc.residue_atom_renaming_swaps.items(): + correspondences = torch.arange( + 14, device=protein["all_atom_mask"].device + ) + for source_atom_swap, target_atom_swap in swap.items(): + source_index = rc.restype_name_to_atom14_names[resname].index( + source_atom_swap + ) + target_index = rc.restype_name_to_atom14_names[resname].index( + target_atom_swap + ) + correspondences[source_index] = target_index + correspondences[target_index] = source_index + renaming_matrix = protein["all_atom_mask"].new_zeros((14, 14)) + for index, correspondence in enumerate(correspondences): + renaming_matrix[index, correspondence] = 1.0 + all_matrices[resname] = renaming_matrix + + renaming_matrices = torch.stack( + [all_matrices[restype] for restype in restype_3] + ) + + # Pick the transformation matrices for the given residue sequence + # shape (num_res, 14, 14). + renaming_transform = renaming_matrices[protein["aatype"]] + + # Apply it to the ground truth positions. shape (num_res, 14, 3). + alternative_gt_positions = torch.einsum( + "...rac,...rab->...rbc", residx_atom14_gt_positions, renaming_transform + ) + protein["atom14_alt_gt_positions"] = alternative_gt_positions + + # Create the mask for the alternative ground truth (differs from the + # ground truth mask, if only one of the atoms in an ambiguous pair has a + # ground truth position). + alternative_gt_mask = torch.einsum( + "...ra,...rab->...rb", residx_atom14_gt_mask, renaming_transform + ) + protein["atom14_alt_gt_exists"] = alternative_gt_mask + + # Create an ambiguous atoms mask. shape: (21, 14). + restype_atom14_is_ambiguous = protein["all_atom_mask"].new_zeros((21, 14)) + for resname, swap in rc.residue_atom_renaming_swaps.items(): + for atom_name1, atom_name2 in swap.items(): + restype = rc.restype_order[rc.restype_3to1[resname]] + atom_idx1 = rc.restype_name_to_atom14_names[resname].index( + atom_name1 + ) + atom_idx2 = rc.restype_name_to_atom14_names[resname].index( + atom_name2 + ) + restype_atom14_is_ambiguous[restype, atom_idx1] = 1 + restype_atom14_is_ambiguous[restype, atom_idx2] = 1 + + # From this create an ambiguous_mask for the given sequence. + protein["atom14_atom_is_ambiguous"] = restype_atom14_is_ambiguous[ + protein["aatype"] + ] + + return protein + + +def atom37_to_frames(protein, eps=1e-8): + aatype = protein["aatype"] + all_atom_positions = protein["all_atom_positions"] + all_atom_mask = protein["all_atom_mask"] + + batch_dims = len(aatype.shape[:-1]) + + restype_rigidgroup_base_atom_names = np.full([21, 8, 3], "", dtype=object) + restype_rigidgroup_base_atom_names[:, 0, :] = ["C", "CA", "N"] + restype_rigidgroup_base_atom_names[:, 3, :] = ["CA", "C", "O"] + + for restype, restype_letter in enumerate(rc.restypes): + resname = rc.restype_1to3[restype_letter] + for chi_idx in range(4): + if rc.chi_angles_mask[restype][chi_idx]: + names = rc.chi_angles_atoms[resname][chi_idx] + restype_rigidgroup_base_atom_names[ + restype, chi_idx + 4, : + ] = names[1:] + + restype_rigidgroup_mask = all_atom_mask.new_zeros( + (*aatype.shape[:-1], 21, 8), + ) + restype_rigidgroup_mask[..., 0] = 1 + restype_rigidgroup_mask[..., 3] = 1 + restype_rigidgroup_mask[..., :20, 4:] = all_atom_mask.new_tensor( + rc.chi_angles_mask + ) + + lookuptable = rc.atom_order.copy() + lookuptable[""] = 0 + lookup = np.vectorize(lambda x: lookuptable[x]) + restype_rigidgroup_base_atom37_idx = lookup( + restype_rigidgroup_base_atom_names, + ) + restype_rigidgroup_base_atom37_idx = aatype.new_tensor( + restype_rigidgroup_base_atom37_idx, + ) + restype_rigidgroup_base_atom37_idx = ( + restype_rigidgroup_base_atom37_idx.view( + *((1,) * batch_dims), *restype_rigidgroup_base_atom37_idx.shape + ) + ) + + residx_rigidgroup_base_atom37_idx = batched_gather( + restype_rigidgroup_base_atom37_idx, + aatype, + dim=-3, + no_batch_dims=batch_dims, + ) + + base_atom_pos = batched_gather( + all_atom_positions, + residx_rigidgroup_base_atom37_idx, + dim=-2, + no_batch_dims=len(all_atom_positions.shape[:-2]), + ) + + gt_frames = Rigid.from_3_points( + p_neg_x_axis=base_atom_pos[..., 0, :], + origin=base_atom_pos[..., 1, :], + p_xy_plane=base_atom_pos[..., 2, :], + eps=eps, + ) + + group_exists = batched_gather( + restype_rigidgroup_mask, + aatype, + dim=-2, + no_batch_dims=batch_dims, + ) + + gt_atoms_exist = batched_gather( + all_atom_mask, + residx_rigidgroup_base_atom37_idx, + dim=-1, + no_batch_dims=len(all_atom_mask.shape[:-1]), + ) + gt_exists = torch.min(gt_atoms_exist, dim=-1)[0] * group_exists + + rots = torch.eye(3, dtype=all_atom_mask.dtype, device=aatype.device) + rots = torch.tile(rots, (*((1,) * batch_dims), 8, 1, 1)) + rots[..., 0, 0, 0] = -1 + rots[..., 0, 2, 2] = -1 + rots = Rotation(rot_mats=rots) + + gt_frames = gt_frames.compose(Rigid(rots, None)) + + restype_rigidgroup_is_ambiguous = all_atom_mask.new_zeros( + *((1,) * batch_dims), 21, 8 + ) + restype_rigidgroup_rots = torch.eye( + 3, dtype=all_atom_mask.dtype, device=aatype.device + ) + restype_rigidgroup_rots = torch.tile( + restype_rigidgroup_rots, + (*((1,) * batch_dims), 21, 8, 1, 1), + ) + + for resname, _ in rc.residue_atom_renaming_swaps.items(): + restype = rc.restype_order[rc.restype_3to1[resname]] + chi_idx = int(sum(rc.chi_angles_mask[restype]) - 1) + restype_rigidgroup_is_ambiguous[..., restype, chi_idx + 4] = 1 + restype_rigidgroup_rots[..., restype, chi_idx + 4, 1, 1] = -1 + restype_rigidgroup_rots[..., restype, chi_idx + 4, 2, 2] = -1 + + residx_rigidgroup_is_ambiguous = batched_gather( + restype_rigidgroup_is_ambiguous, + aatype, + dim=-2, + no_batch_dims=batch_dims, + ) + + residx_rigidgroup_ambiguity_rot = batched_gather( + restype_rigidgroup_rots, + aatype, + dim=-4, + no_batch_dims=batch_dims, + ) + + residx_rigidgroup_ambiguity_rot = Rotation( + rot_mats=residx_rigidgroup_ambiguity_rot + ) + alt_gt_frames = gt_frames.compose( + Rigid(residx_rigidgroup_ambiguity_rot, None) + ) + + gt_frames_tensor = gt_frames.to_tensor_4x4() + alt_gt_frames_tensor = alt_gt_frames.to_tensor_4x4() + + protein["rigidgroups_gt_frames"] = gt_frames_tensor + protein["rigidgroups_gt_exists"] = gt_exists + protein["rigidgroups_group_exists"] = group_exists + protein["rigidgroups_group_is_ambiguous"] = residx_rigidgroup_is_ambiguous + protein["rigidgroups_alt_gt_frames"] = alt_gt_frames_tensor + + return protein + + +def get_chi_atom_indices(): + """Returns atom indices needed to compute chi angles for all residue types. + + Returns: + A tensor of shape [residue_types=21, chis=4, atoms=4]. The residue types are + in the order specified in rc.restypes + unknown residue type + at the end. For chi angles which are not defined on the residue, the + positions indices are by default set to 0. + """ + chi_atom_indices = [] + for residue_name in rc.restypes: + residue_name = rc.restype_1to3[residue_name] + residue_chi_angles = rc.chi_angles_atoms[residue_name] + atom_indices = [] + for chi_angle in residue_chi_angles: + atom_indices.append([rc.atom_order[atom] for atom in chi_angle]) + for _ in range(4 - len(atom_indices)): + atom_indices.append( + [0, 0, 0, 0] + ) # For chi angles not defined on the AA. + chi_atom_indices.append(atom_indices) + + chi_atom_indices.append([[0, 0, 0, 0]] * 4) # For UNKNOWN residue. + + return chi_atom_indices + + +@curry1 +def atom37_to_torsion_angles( + protein, + prefix="", +): + """ + Convert coordinates to torsion angles. + + This function is extremely sensitive to floating point imprecisions + and should be run with double precision whenever possible. + + Args: + Dict containing: + * (prefix)aatype: + [*, N_res] residue indices + * (prefix)all_atom_positions: + [*, N_res, 37, 3] atom positions (in atom37 + format) + * (prefix)all_atom_mask: + [*, N_res, 37] atom position mask + Returns: + The same dictionary updated with the following features: + + "(prefix)torsion_angles_sin_cos" ([*, N_res, 7, 2]) + Torsion angles + "(prefix)alt_torsion_angles_sin_cos" ([*, N_res, 7, 2]) + Alternate torsion angles (accounting for 180-degree symmetry) + "(prefix)torsion_angles_mask" ([*, N_res, 7]) + Torsion angles mask + """ + aatype = protein[prefix + "aatype"] + all_atom_positions = protein[prefix + "all_atom_positions"] + all_atom_mask = protein[prefix + "all_atom_mask"] + + aatype = torch.clamp(aatype, max=20) + + pad = all_atom_positions.new_zeros( + [*all_atom_positions.shape[:-3], 1, 37, 3] + ) + prev_all_atom_positions = torch.cat( + [pad, all_atom_positions[..., :-1, :, :]], dim=-3 + ) + + pad = all_atom_mask.new_zeros([*all_atom_mask.shape[:-2], 1, 37]) + prev_all_atom_mask = torch.cat([pad, all_atom_mask[..., :-1, :]], dim=-2) + + pre_omega_atom_pos = torch.cat( + [prev_all_atom_positions[..., 1:3, :], all_atom_positions[..., :2, :]], + dim=-2, + ) + phi_atom_pos = torch.cat( + [prev_all_atom_positions[..., 2:3, :], all_atom_positions[..., :3, :]], + dim=-2, + ) + psi_atom_pos = torch.cat( + [all_atom_positions[..., :3, :], all_atom_positions[..., 4:5, :]], + dim=-2, + ) + + pre_omega_mask = torch.prod( + prev_all_atom_mask[..., 1:3], dim=-1 + ) * torch.prod(all_atom_mask[..., :2], dim=-1) + phi_mask = prev_all_atom_mask[..., 2] * torch.prod( + all_atom_mask[..., :3], dim=-1, dtype=all_atom_mask.dtype + ) + psi_mask = ( + torch.prod(all_atom_mask[..., :3], dim=-1, dtype=all_atom_mask.dtype) + * all_atom_mask[..., 4] + ) + + chi_atom_indices = torch.as_tensor( + get_chi_atom_indices(), device=aatype.device + ) + + atom_indices = chi_atom_indices[..., aatype, :, :] + chis_atom_pos = batched_gather( + all_atom_positions, atom_indices, -2, len(atom_indices.shape[:-2]) + ) + + chi_angles_mask = list(rc.chi_angles_mask) + chi_angles_mask.append([0.0, 0.0, 0.0, 0.0]) + chi_angles_mask = all_atom_mask.new_tensor(chi_angles_mask) + + chis_mask = chi_angles_mask[aatype, :] + + chi_angle_atoms_mask = batched_gather( + all_atom_mask, + atom_indices, + dim=-1, + no_batch_dims=len(atom_indices.shape[:-2]), + ) + chi_angle_atoms_mask = torch.prod( + chi_angle_atoms_mask, dim=-1, dtype=chi_angle_atoms_mask.dtype + ) + chis_mask = chis_mask * chi_angle_atoms_mask + + torsions_atom_pos = torch.cat( + [ + pre_omega_atom_pos[..., None, :, :], + phi_atom_pos[..., None, :, :], + psi_atom_pos[..., None, :, :], + chis_atom_pos, + ], + dim=-3, + ) + + torsion_angles_mask = torch.cat( + [ + pre_omega_mask[..., None], + phi_mask[..., None], + psi_mask[..., None], + chis_mask, + ], + dim=-1, + ) + + torsion_frames = Rigid.from_3_points( + torsions_atom_pos[..., 1, :], + torsions_atom_pos[..., 2, :], + torsions_atom_pos[..., 0, :], + eps=1e-8, + ) + + fourth_atom_rel_pos = torsion_frames.invert().apply( + torsions_atom_pos[..., 3, :] + ) + + torsion_angles_sin_cos = torch.stack( + [fourth_atom_rel_pos[..., 2], fourth_atom_rel_pos[..., 1]], dim=-1 + ) + + denom = torch.sqrt( + torch.sum( + torch.square(torsion_angles_sin_cos), + dim=-1, + dtype=torsion_angles_sin_cos.dtype, + keepdims=True, + ) + + 1e-8 + ) + torsion_angles_sin_cos = torsion_angles_sin_cos / denom + + torsion_angles_sin_cos = torsion_angles_sin_cos * all_atom_mask.new_tensor( + [1.0, 1.0, -1.0, 1.0, 1.0, 1.0, 1.0], + )[((None,) * len(torsion_angles_sin_cos.shape[:-2])) + (slice(None), None)] + + chi_is_ambiguous = torsion_angles_sin_cos.new_tensor( + rc.chi_pi_periodic, + )[aatype, ...] + + mirror_torsion_angles = torch.cat( + [ + all_atom_mask.new_ones(*aatype.shape, 3), + 1.0 - 2.0 * chi_is_ambiguous, + ], + dim=-1, + ) + + alt_torsion_angles_sin_cos = ( + torsion_angles_sin_cos * mirror_torsion_angles[..., None] + ) + + protein[prefix + "torsion_angles_sin_cos"] = torsion_angles_sin_cos + protein[prefix + "alt_torsion_angles_sin_cos"] = alt_torsion_angles_sin_cos + protein[prefix + "torsion_angles_mask"] = torsion_angles_mask + + return protein + + +def get_backbone_frames(protein): + # DISCREPANCY: AlphaFold uses tensor_7s here. I don't know why. + protein["backbone_rigid_tensor"] = protein["rigidgroups_gt_frames"][ + ..., 0, :, : + ] + protein["backbone_rigid_mask"] = protein["rigidgroups_gt_exists"][..., 0] + + return protein + + +def get_chi_angles(protein): + dtype = protein["all_atom_mask"].dtype + protein["chi_angles_sin_cos"] = ( + protein["torsion_angles_sin_cos"][..., 3:, :] + ).to(dtype) + protein["chi_mask"] = protein["torsion_angles_mask"][..., 3:].to(dtype) + + return protein + + +@curry1 +def random_crop_to_size( + protein, + crop_size, + max_templates, + shape_schema, + subsample_templates=False, + seed=None, +): + """Crop randomly to `crop_size`, or keep as is if shorter than that.""" + # We want each ensemble to be cropped the same way + g = torch.Generator(device=protein["seq_length"].device) + if seed is not None: + g.manual_seed(seed) + + seq_length = protein["seq_length"] + + if "template_mask" in protein: + num_templates = protein["template_mask"].shape[-1] + else: + num_templates = 0 + + # No need to subsample templates if there aren't any + subsample_templates = subsample_templates and num_templates + + num_res_crop_size = min(int(seq_length), crop_size) + + def _randint(lower, upper): + return int(torch.randint( + lower, + upper + 1, + (1,), + device=protein["seq_length"].device, + generator=g, + )[0]) + + if subsample_templates: + templates_crop_start = _randint(0, num_templates) + templates_select_indices = torch.randperm( + num_templates, device=protein["seq_length"].device, generator=g + ) + else: + templates_crop_start = 0 + + num_templates_crop_size = min( + num_templates - templates_crop_start, max_templates + ) + + n = seq_length - num_res_crop_size + if "use_clamped_fape" in protein and protein["use_clamped_fape"] == 1.: + right_anchor = n + else: + x = _randint(0, n) + right_anchor = n - x + + num_res_crop_start = _randint(0, right_anchor) + + for k, v in protein.items(): + if k not in shape_schema or ( + "template" not in k and NUM_RES not in shape_schema[k] + ): + continue + + # randomly permute the templates before cropping them. + if k.startswith("template") and subsample_templates: + v = v[templates_select_indices] + + slices = [] + for i, (dim_size, dim) in enumerate(zip(shape_schema[k], v.shape)): + is_num_res = dim_size == NUM_RES + if i == 0 and k.startswith("template"): + crop_size = num_templates_crop_size + crop_start = templates_crop_start + else: + crop_start = num_res_crop_start if is_num_res else 0 + crop_size = num_res_crop_size if is_num_res else dim + slices.append(slice(crop_start, crop_start + crop_size)) + protein[k] = v[slices] + + protein["seq_length"] = protein["seq_length"].new_tensor(num_res_crop_size) + + return protein diff --git a/openfold/data/errors.py b/openfold/data/errors.py new file mode 100644 index 0000000..7809d5a --- /dev/null +++ b/openfold/data/errors.py @@ -0,0 +1,22 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""General-purpose errors used throughout the data pipeline""" +class Error(Exception): + """Base class for exceptions.""" + + +class MultipleChainsError(Error): + """An error indicating that multiple chains were found for a given ID.""" diff --git a/openfold/data/feature_pipeline.py b/openfold/data/feature_pipeline.py new file mode 100644 index 0000000..0f8dacf --- /dev/null +++ b/openfold/data/feature_pipeline.py @@ -0,0 +1,116 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import copy +from typing import Mapping, Tuple, List, Optional, Dict, Sequence + +import ml_collections +import numpy as np +import torch + +from openfold.data import input_pipeline + + +FeatureDict = Mapping[str, np.ndarray] +TensorDict = Dict[str, torch.Tensor] + + +def np_to_tensor_dict( + np_example: Mapping[str, np.ndarray], + features: Sequence[str], +) -> TensorDict: + """Creates dict of tensors from a dict of NumPy arrays. + + Args: + np_example: A dict of NumPy feature arrays. + features: A list of strings of feature names to be returned in the dataset. + + Returns: + A dictionary of features mapping feature names to features. Only the given + features are returned, all other ones are filtered out. + """ + tensor_dict = { + k: torch.tensor(v) for k, v in np_example.items() if k in features + } + + return tensor_dict + + +def make_data_config( + config: ml_collections.ConfigDict, + mode: str, + num_res: int, +) -> Tuple[ml_collections.ConfigDict, List[str]]: + cfg = copy.deepcopy(config) + mode_cfg = cfg[mode] + with cfg.unlocked(): + if mode_cfg.crop_size is None: + mode_cfg.crop_size = num_res + + feature_names = cfg.common.unsupervised_features + + if cfg.common.use_templates: + feature_names += cfg.common.template_features + + if cfg[mode].supervised: + feature_names += cfg.supervised.supervised_features + + return cfg, feature_names + + +def np_example_to_features( + np_example: FeatureDict, + config: ml_collections.ConfigDict, + mode: str, +): + np_example = dict(np_example) + num_res = int(np_example["seq_length"][0]) + cfg, feature_names = make_data_config(config, mode=mode, num_res=num_res) + + if "deletion_matrix_int" in np_example: + np_example["deletion_matrix"] = np_example.pop( + "deletion_matrix_int" + ).astype(np.float32) + + tensor_dict = np_to_tensor_dict( + np_example=np_example, features=feature_names + ) + with torch.no_grad(): + features = input_pipeline.process_tensors_from_config( + tensor_dict, + cfg.common, + cfg[mode], + ) + + return {k: v for k, v in features.items()} + + +class FeaturePipeline: + def __init__( + self, + config: ml_collections.ConfigDict, + ): + self.config = config + + def process_features( + self, + raw_features: FeatureDict, + mode: str = "train", + ) -> FeatureDict: + return np_example_to_features( + np_example=raw_features, + config=self.config, + mode=mode, + ) diff --git a/openfold/data/input_pipeline.py b/openfold/data/input_pipeline.py new file mode 100644 index 0000000..779fed7 --- /dev/null +++ b/openfold/data/input_pipeline.py @@ -0,0 +1,208 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from functools import partial + +import torch + +from openfold.data import data_transforms + + +def nonensembled_transform_fns(common_cfg, mode_cfg): + """Input pipeline data transformers that are not ensembled.""" + transforms = [ + data_transforms.cast_to_64bit_ints, + data_transforms.correct_msa_restypes, + data_transforms.squeeze_features, + data_transforms.randomly_replace_msa_with_unknown(0.0), + data_transforms.make_seq_mask, + data_transforms.make_msa_mask, + data_transforms.make_hhblits_profile, + ] + if common_cfg.use_templates: + transforms.extend( + [ + data_transforms.fix_templates_aatype, + data_transforms.make_template_mask, + data_transforms.make_pseudo_beta("template_"), + ] + ) + if common_cfg.use_template_torsion_angles: + transforms.extend( + [ + data_transforms.atom37_to_torsion_angles("template_"), + ] + ) + + transforms.extend( + [ + data_transforms.make_atom14_masks, + ] + ) + + if mode_cfg.supervised: + transforms.extend( + [ + data_transforms.make_atom14_positions, + data_transforms.atom37_to_frames, + data_transforms.atom37_to_torsion_angles(""), + data_transforms.make_pseudo_beta(""), + data_transforms.get_backbone_frames, + data_transforms.get_chi_angles, + ] + ) + + return transforms + + +def ensembled_transform_fns(common_cfg, mode_cfg, ensemble_seed): + """Input pipeline data transformers that can be ensembled and averaged.""" + transforms = [] + + if "max_distillation_msa_clusters" in mode_cfg: + transforms.append( + data_transforms.sample_msa_distillation( + mode_cfg.max_distillation_msa_clusters + ) + ) + + if common_cfg.reduce_msa_clusters_by_max_templates: + pad_msa_clusters = mode_cfg.max_msa_clusters - mode_cfg.max_templates + else: + pad_msa_clusters = mode_cfg.max_msa_clusters + + max_msa_clusters = pad_msa_clusters + max_extra_msa = mode_cfg.max_extra_msa + + msa_seed = None + if(not common_cfg.resample_msa_in_recycling): + msa_seed = ensemble_seed + + transforms.append( + data_transforms.sample_msa( + max_msa_clusters, + keep_extra=True, + seed=msa_seed, + ) + ) + + if "masked_msa" in common_cfg: + # Masked MSA should come *before* MSA clustering so that + # the clustering and full MSA profile do not leak information about + # the masked locations and secret corrupted locations. + transforms.append( + data_transforms.make_masked_msa( + common_cfg.masked_msa, mode_cfg.masked_msa_replace_fraction + ) + ) + + if common_cfg.msa_cluster_features: + transforms.append(data_transforms.nearest_neighbor_clusters()) + transforms.append(data_transforms.summarize_clusters()) + + # Crop after creating the cluster profiles. + if max_extra_msa: + transforms.append(data_transforms.crop_extra_msa(max_extra_msa)) + else: + transforms.append(data_transforms.delete_extra_msa) + + transforms.append(data_transforms.make_msa_feat()) + + crop_feats = dict(common_cfg.feat) + + if mode_cfg.fixed_size: + transforms.append(data_transforms.select_feat(list(crop_feats))) + transforms.append( + data_transforms.random_crop_to_size( + mode_cfg.crop_size, + mode_cfg.max_templates, + crop_feats, + mode_cfg.subsample_templates, + seed=ensemble_seed + 1, + ) + ) + transforms.append( + data_transforms.make_fixed_size( + crop_feats, + pad_msa_clusters, + mode_cfg.max_extra_msa, + mode_cfg.crop_size, + mode_cfg.max_templates, + ) + ) + else: + transforms.append( + data_transforms.crop_templates(mode_cfg.max_templates) + ) + + return transforms + + +def process_tensors_from_config(tensors, common_cfg, mode_cfg): + """Based on the config, apply filters and transformations to the data.""" + + ensemble_seed = torch.Generator().seed() + + def wrap_ensemble_fn(data, i): + """Function to be mapped over the ensemble dimension.""" + d = data.copy() + fns = ensembled_transform_fns( + common_cfg, + mode_cfg, + ensemble_seed, + ) + fn = compose(fns) + d["ensemble_index"] = i + return fn(d) + + no_templates = True + if("template_aatype" in tensors): + no_templates = tensors["template_aatype"].shape[0] == 0 + + nonensembled = nonensembled_transform_fns( + common_cfg, + mode_cfg, + ) + + tensors = compose(nonensembled)(tensors) + + if("no_recycling_iters" in tensors): + num_recycling = int(tensors["no_recycling_iters"]) + else: + num_recycling = common_cfg.max_recycling_iters + + tensors = map_fn( + lambda x: wrap_ensemble_fn(tensors, x), torch.arange(num_recycling + 1) + ) + + return tensors + + +@data_transforms.curry1 +def compose(x, fs): + for f in fs: + x = f(x) + return x + + +def map_fn(fun, x): + ensembles = [fun(elem) for elem in x] + features = ensembles[0].keys() + ensembled_dict = {} + for feat in features: + ensembled_dict[feat] = torch.stack( + [dict_i[feat] for dict_i in ensembles], dim=-1 + ) + return ensembled_dict diff --git a/openfold/data/mmcif_parsing.py b/openfold/data/mmcif_parsing.py new file mode 100644 index 0000000..0212f2f --- /dev/null +++ b/openfold/data/mmcif_parsing.py @@ -0,0 +1,485 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Parses the mmCIF file format.""" +import collections +import dataclasses +import io +import json +import logging +import os +from typing import Any, Mapping, Optional, Sequence, Tuple + +from Bio import PDB +from Bio.Data import SCOPData +import numpy as np + +from openfold.data.errors import MultipleChainsError +import openfold.np.residue_constants as residue_constants + + +# Type aliases: +ChainId = str +PdbHeader = Mapping[str, Any] +PdbStructure = PDB.Structure.Structure +SeqRes = str +MmCIFDict = Mapping[str, Sequence[str]] + + +@dataclasses.dataclass(frozen=True) +class Monomer: + id: str + num: int + + +# Note - mmCIF format provides no guarantees on the type of author-assigned +# sequence numbers. They need not be integers. +@dataclasses.dataclass(frozen=True) +class AtomSite: + residue_name: str + author_chain_id: str + mmcif_chain_id: str + author_seq_num: str + mmcif_seq_num: int + insertion_code: str + hetatm_atom: str + model_num: int + + +# Used to map SEQRES index to a residue in the structure. +@dataclasses.dataclass(frozen=True) +class ResiduePosition: + chain_id: str + residue_number: int + insertion_code: str + + +@dataclasses.dataclass(frozen=True) +class ResidueAtPosition: + position: Optional[ResiduePosition] + name: str + is_missing: bool + hetflag: str + + +@dataclasses.dataclass(frozen=True) +class MmcifObject: + """Representation of a parsed mmCIF file. + + Contains: + file_id: A meaningful name, e.g. a pdb_id. Should be unique amongst all + files being processed. + header: Biopython header. + structure: Biopython structure. + chain_to_seqres: Dict mapping chain_id to 1 letter amino acid sequence. E.g. + {'A': 'ABCDEFG'} + seqres_to_structure: Dict; for each chain_id contains a mapping between + SEQRES index and a ResidueAtPosition. e.g. {'A': {0: ResidueAtPosition, + 1: ResidueAtPosition, + ...}} + raw_string: The raw string used to construct the MmcifObject. + """ + + file_id: str + header: PdbHeader + structure: PdbStructure + chain_to_seqres: Mapping[ChainId, SeqRes] + seqres_to_structure: Mapping[ChainId, Mapping[int, ResidueAtPosition]] + raw_string: Any + + +@dataclasses.dataclass(frozen=True) +class ParsingResult: + """Returned by the parse function. + + Contains: + mmcif_object: A MmcifObject, may be None if no chain could be successfully + parsed. + errors: A dict mapping (file_id, chain_id) to any exception generated. + """ + + mmcif_object: Optional[MmcifObject] + errors: Mapping[Tuple[str, str], Any] + + +class ParseError(Exception): + """An error indicating that an mmCIF file could not be parsed.""" + + +def mmcif_loop_to_list( + prefix: str, parsed_info: MmCIFDict +) -> Sequence[Mapping[str, str]]: + """Extracts loop associated with a prefix from mmCIF data as a list. + + Reference for loop_ in mmCIF: + http://mmcif.wwpdb.org/docs/tutorials/mechanics/pdbx-mmcif-syntax.html + + Args: + prefix: Prefix shared by each of the data items in the loop. + e.g. '_entity_poly_seq.', where the data items are _entity_poly_seq.num, + _entity_poly_seq.mon_id. Should include the trailing period. + parsed_info: A dict of parsed mmCIF data, e.g. _mmcif_dict from a Biopython + parser. + + Returns: + Returns a list of dicts; each dict represents 1 entry from an mmCIF loop. + """ + cols = [] + data = [] + for key, value in parsed_info.items(): + if key.startswith(prefix): + cols.append(key) + data.append(value) + + assert all([len(xs) == len(data[0]) for xs in data]), ( + "mmCIF error: Not all loops are the same length: %s" % cols + ) + + return [dict(zip(cols, xs)) for xs in zip(*data)] + + +def mmcif_loop_to_dict( + prefix: str, + index: str, + parsed_info: MmCIFDict, +) -> Mapping[str, Mapping[str, str]]: + """Extracts loop associated with a prefix from mmCIF data as a dictionary. + + Args: + prefix: Prefix shared by each of the data items in the loop. + e.g. '_entity_poly_seq.', where the data items are _entity_poly_seq.num, + _entity_poly_seq.mon_id. Should include the trailing period. + index: Which item of loop data should serve as the key. + parsed_info: A dict of parsed mmCIF data, e.g. _mmcif_dict from a Biopython + parser. + + Returns: + Returns a dict of dicts; each dict represents 1 entry from an mmCIF loop, + indexed by the index column. + """ + entries = mmcif_loop_to_list(prefix, parsed_info) + return {entry[index]: entry for entry in entries} + + +def parse( + *, file_id: str, mmcif_string: str, catch_all_errors: bool = True +) -> ParsingResult: + """Entry point, parses an mmcif_string. + + Args: + file_id: A string identifier for this file. Should be unique within the + collection of files being processed. + mmcif_string: Contents of an mmCIF file. + catch_all_errors: If True, all exceptions are caught and error messages are + returned as part of the ParsingResult. If False exceptions will be allowed + to propagate. + + Returns: + A ParsingResult. + """ + errors = {} + try: + parser = PDB.MMCIFParser(QUIET=True) + handle = io.StringIO(mmcif_string) + full_structure = parser.get_structure("", handle) + first_model_structure = _get_first_model(full_structure) + # Extract the _mmcif_dict from the parser, which contains useful fields not + # reflected in the Biopython structure. + parsed_info = parser._mmcif_dict # pylint:disable=protected-access + + # Ensure all values are lists, even if singletons. + for key, value in parsed_info.items(): + if not isinstance(value, list): + parsed_info[key] = [value] + + header = _get_header(parsed_info) + + # Determine the protein chains, and their start numbers according to the + # internal mmCIF numbering scheme (likely but not guaranteed to be 1). + valid_chains = _get_protein_chains(parsed_info=parsed_info) + if not valid_chains: + return ParsingResult( + None, {(file_id, ""): "No protein chains found in this file."} + ) + seq_start_num = { + chain_id: min([monomer.num for monomer in seq]) + for chain_id, seq in valid_chains.items() + } + + # Loop over the atoms for which we have coordinates. Populate two mappings: + # -mmcif_to_author_chain_id (maps internal mmCIF chain ids to chain ids used + # the authors / Biopython). + # -seq_to_structure_mappings (maps idx into sequence to ResidueAtPosition). + mmcif_to_author_chain_id = {} + seq_to_structure_mappings = {} + for atom in _get_atom_site_list(parsed_info): + if atom.model_num != "1": + # We only process the first model at the moment. + continue + + mmcif_to_author_chain_id[atom.mmcif_chain_id] = atom.author_chain_id + + if atom.mmcif_chain_id in valid_chains: + hetflag = " " + if atom.hetatm_atom == "HETATM": + # Water atoms are assigned a special hetflag of W in Biopython. We + # need to do the same, so that this hetflag can be used to fetch + # a residue from the Biopython structure by id. + if atom.residue_name in ("HOH", "WAT"): + hetflag = "W" + else: + hetflag = "H_" + atom.residue_name + insertion_code = atom.insertion_code + if not _is_set(atom.insertion_code): + insertion_code = " " + position = ResiduePosition( + chain_id=atom.author_chain_id, + residue_number=int(atom.author_seq_num), + insertion_code=insertion_code, + ) + seq_idx = ( + int(atom.mmcif_seq_num) - seq_start_num[atom.mmcif_chain_id] + ) + current = seq_to_structure_mappings.get( + atom.author_chain_id, {} + ) + current[seq_idx] = ResidueAtPosition( + position=position, + name=atom.residue_name, + is_missing=False, + hetflag=hetflag, + ) + seq_to_structure_mappings[atom.author_chain_id] = current + + # Add missing residue information to seq_to_structure_mappings. + for chain_id, seq_info in valid_chains.items(): + author_chain = mmcif_to_author_chain_id[chain_id] + current_mapping = seq_to_structure_mappings[author_chain] + for idx, monomer in enumerate(seq_info): + if idx not in current_mapping: + current_mapping[idx] = ResidueAtPosition( + position=None, + name=monomer.id, + is_missing=True, + hetflag=" ", + ) + + author_chain_to_sequence = {} + for chain_id, seq_info in valid_chains.items(): + author_chain = mmcif_to_author_chain_id[chain_id] + seq = [] + for monomer in seq_info: + code = SCOPData.protein_letters_3to1.get(monomer.id, "X") + seq.append(code if len(code) == 1 else "X") + seq = "".join(seq) + author_chain_to_sequence[author_chain] = seq + + mmcif_object = MmcifObject( + file_id=file_id, + header=header, + structure=first_model_structure, + chain_to_seqres=author_chain_to_sequence, + seqres_to_structure=seq_to_structure_mappings, + raw_string=parsed_info, + ) + + return ParsingResult(mmcif_object=mmcif_object, errors=errors) + except Exception as e: # pylint:disable=broad-except + errors[(file_id, "")] = e + if not catch_all_errors: + raise + return ParsingResult(mmcif_object=None, errors=errors) + + +def _get_first_model(structure: PdbStructure) -> PdbStructure: + """Returns the first model in a Biopython structure.""" + return next(structure.get_models()) + + +_MIN_LENGTH_OF_CHAIN_TO_BE_COUNTED_AS_PEPTIDE = 21 + + +def get_release_date(parsed_info: MmCIFDict) -> str: + """Returns the oldest revision date.""" + revision_dates = parsed_info["_pdbx_audit_revision_history.revision_date"] + return min(revision_dates) + + +def _get_header(parsed_info: MmCIFDict) -> PdbHeader: + """Returns a basic header containing method, release date and resolution.""" + header = {} + + experiments = mmcif_loop_to_list("_exptl.", parsed_info) + header["structure_method"] = ",".join( + [experiment["_exptl.method"].lower() for experiment in experiments] + ) + + # Note: The release_date here corresponds to the oldest revision. We prefer to + # use this for dataset filtering over the deposition_date. + if "_pdbx_audit_revision_history.revision_date" in parsed_info: + header["release_date"] = get_release_date(parsed_info) + else: + logging.warning( + "Could not determine release_date: %s", parsed_info["_entry.id"] + ) + + header["resolution"] = 0.00 + for res_key in ( + "_refine.ls_d_res_high", + "_em_3d_reconstruction.resolution", + "_reflns.d_resolution_high", + ): + if res_key in parsed_info: + try: + raw_resolution = parsed_info[res_key][0] + header["resolution"] = float(raw_resolution) + except ValueError: + logging.info( + "Invalid resolution format: %s", parsed_info[res_key] + ) + + return header + + +def _get_atom_site_list(parsed_info: MmCIFDict) -> Sequence[AtomSite]: + """Returns list of atom sites; contains data not present in the structure.""" + return [ + AtomSite(*site) + for site in zip( # pylint:disable=g-complex-comprehension + parsed_info["_atom_site.label_comp_id"], + parsed_info["_atom_site.auth_asym_id"], + parsed_info["_atom_site.label_asym_id"], + parsed_info["_atom_site.auth_seq_id"], + parsed_info["_atom_site.label_seq_id"], + parsed_info["_atom_site.pdbx_PDB_ins_code"], + parsed_info["_atom_site.group_PDB"], + parsed_info["_atom_site.pdbx_PDB_model_num"], + ) + ] + + +def _get_protein_chains( + *, parsed_info: Mapping[str, Any] +) -> Mapping[ChainId, Sequence[Monomer]]: + """Extracts polymer information for protein chains only. + + Args: + parsed_info: _mmcif_dict produced by the Biopython parser. + + Returns: + A dict mapping mmcif chain id to a list of Monomers. + """ + # Get polymer information for each entity in the structure. + entity_poly_seqs = mmcif_loop_to_list("_entity_poly_seq.", parsed_info) + + polymers = collections.defaultdict(list) + for entity_poly_seq in entity_poly_seqs: + polymers[entity_poly_seq["_entity_poly_seq.entity_id"]].append( + Monomer( + id=entity_poly_seq["_entity_poly_seq.mon_id"], + num=int(entity_poly_seq["_entity_poly_seq.num"]), + ) + ) + + # Get chemical compositions. Will allow us to identify which of these polymers + # are proteins. + chem_comps = mmcif_loop_to_dict("_chem_comp.", "_chem_comp.id", parsed_info) + + # Get chains information for each entity. Necessary so that we can return a + # dict keyed on chain id rather than entity. + struct_asyms = mmcif_loop_to_list("_struct_asym.", parsed_info) + + entity_to_mmcif_chains = collections.defaultdict(list) + for struct_asym in struct_asyms: + chain_id = struct_asym["_struct_asym.id"] + entity_id = struct_asym["_struct_asym.entity_id"] + entity_to_mmcif_chains[entity_id].append(chain_id) + + # Identify and return the valid protein chains. + valid_chains = {} + for entity_id, seq_info in polymers.items(): + chain_ids = entity_to_mmcif_chains[entity_id] + + # Reject polymers without any peptide-like components, such as DNA/RNA. + if any( + [ + "peptide" in chem_comps[monomer.id]["_chem_comp.type"] + for monomer in seq_info + ] + ): + for chain_id in chain_ids: + valid_chains[chain_id] = seq_info + return valid_chains + + +def _is_set(data: str) -> bool: + """Returns False if data is a special mmCIF character indicating 'unset'.""" + return data not in (".", "?") + + +def get_atom_coords( + mmcif_object: MmcifObject, + chain_id: str, + _zero_center_positions: bool = False +) -> Tuple[np.ndarray, np.ndarray]: + # Locate the right chain + chains = list(mmcif_object.structure.get_chains()) + relevant_chains = [c for c in chains if c.id == chain_id] + if len(relevant_chains) != 1: + raise MultipleChainsError( + f"Expected exactly one chain in structure with id {chain_id}." + ) + chain = relevant_chains[0] + + # Extract the coordinates + num_res = len(mmcif_object.chain_to_seqres[chain_id]) + all_atom_positions = np.zeros( + [num_res, residue_constants.atom_type_num, 3], dtype=np.float32 + ) + all_atom_mask = np.zeros( + [num_res, residue_constants.atom_type_num], dtype=np.float32 + ) + for res_index in range(num_res): + pos = np.zeros([residue_constants.atom_type_num, 3], dtype=np.float32) + mask = np.zeros([residue_constants.atom_type_num], dtype=np.float32) + res_at_position = mmcif_object.seqres_to_structure[chain_id][res_index] + if not res_at_position.is_missing: + res = chain[ + ( + res_at_position.hetflag, + res_at_position.position.residue_number, + res_at_position.position.insertion_code, + ) + ] + for atom in res.get_atoms(): + atom_name = atom.get_name() + x, y, z = atom.get_coord() + if atom_name in residue_constants.atom_order.keys(): + pos[residue_constants.atom_order[atom_name]] = [x, y, z] + mask[residue_constants.atom_order[atom_name]] = 1.0 + elif atom_name.upper() == "SE" and res.get_resname() == "MSE": + # Put the coords of the selenium atom in the sulphur column + pos[residue_constants.atom_order["SD"]] = [x, y, z] + mask[residue_constants.atom_order["SD"]] = 1.0 + + all_atom_positions[res_index] = pos + all_atom_mask[res_index] = mask + + if _zero_center_positions: + binary_mask = all_atom_mask.astype(bool) + translation_vec = all_atom_positions[binary_mask].mean(axis=0) + all_atom_positions[binary_mask] -= translation_vec + + return all_atom_positions, all_atom_mask diff --git a/openfold/data/parsers.py b/openfold/data/parsers.py new file mode 100644 index 0000000..5f0574c --- /dev/null +++ b/openfold/data/parsers.py @@ -0,0 +1,388 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Functions for parsing various file formats.""" +import collections +import dataclasses +import re +import string +from typing import Dict, Iterable, List, Optional, Sequence, Tuple + + +DeletionMatrix = Sequence[Sequence[int]] + + +@dataclasses.dataclass(frozen=True) +class TemplateHit: + """Class representing a template hit.""" + + index: int + name: str + aligned_cols: int + sum_probs: float + query: str + hit_sequence: str + indices_query: List[int] + indices_hit: List[int] + + +def parse_fasta(fasta_string: str) -> Tuple[Sequence[str], Sequence[str]]: + """Parses FASTA string and returns list of strings with amino-acid sequences. + + Arguments: + fasta_string: The string contents of a FASTA file. + + Returns: + A tuple of two lists: + * A list of sequences. + * A list of sequence descriptions taken from the comment lines. In the + same order as the sequences. + """ + sequences = [] + descriptions = [] + index = -1 + for line in fasta_string.splitlines(): + line = line.strip() + if line.startswith(">"): + index += 1 + descriptions.append(line[1:]) # Remove the '>' at the beginning. + sequences.append("") + continue + elif not line: + continue # Skip blank lines. + sequences[index] += line + + return sequences, descriptions + + +def parse_stockholm( + stockholm_string: str, +) -> Tuple[Sequence[str], DeletionMatrix, Sequence[str]]: + """Parses sequences and deletion matrix from stockholm format alignment. + + Args: + stockholm_string: The string contents of a stockholm file. The first + sequence in the file should be the query sequence. + + Returns: + A tuple of: + * A list of sequences that have been aligned to the query. These + might contain duplicates. + * The deletion matrix for the alignment as a list of lists. The element + at `deletion_matrix[i][j]` is the number of residues deleted from + the aligned sequence i at residue position j. + * The names of the targets matched, including the jackhmmer subsequence + suffix. + """ + name_to_sequence = collections.OrderedDict() + for line in stockholm_string.splitlines(): + line = line.strip() + if not line or line.startswith(("#", "//")): + continue + name, sequence = line.split() + if name not in name_to_sequence: + name_to_sequence[name] = "" + name_to_sequence[name] += sequence + + msa = [] + deletion_matrix = [] + + query = "" + keep_columns = [] + for seq_index, sequence in enumerate(name_to_sequence.values()): + if seq_index == 0: + # Gather the columns with gaps from the query + query = sequence + keep_columns = [i for i, res in enumerate(query) if res != "-"] + + # Remove the columns with gaps in the query from all sequences. + aligned_sequence = "".join([sequence[c] for c in keep_columns]) + + msa.append(aligned_sequence) + + # Count the number of deletions w.r.t. query. + deletion_vec = [] + deletion_count = 0 + for seq_res, query_res in zip(sequence, query): + if seq_res != "-" or query_res != "-": + if query_res == "-": + deletion_count += 1 + else: + deletion_vec.append(deletion_count) + deletion_count = 0 + deletion_matrix.append(deletion_vec) + + return msa, deletion_matrix, list(name_to_sequence.keys()) + + +def parse_a3m(a3m_string: str) -> Tuple[Sequence[str], DeletionMatrix]: + """Parses sequences and deletion matrix from a3m format alignment. + + Args: + a3m_string: The string contents of a a3m file. The first sequence in the + file should be the query sequence. + + Returns: + A tuple of: + * A list of sequences that have been aligned to the query. These + might contain duplicates. + * The deletion matrix for the alignment as a list of lists. The element + at `deletion_matrix[i][j]` is the number of residues deleted from + the aligned sequence i at residue position j. + """ + sequences, _ = parse_fasta(a3m_string) + deletion_matrix = [] + for msa_sequence in sequences: + deletion_vec = [] + deletion_count = 0 + for j in msa_sequence: + if j.islower(): + deletion_count += 1 + else: + deletion_vec.append(deletion_count) + deletion_count = 0 + deletion_matrix.append(deletion_vec) + + # Make the MSA matrix out of aligned (deletion-free) sequences. + deletion_table = str.maketrans("", "", string.ascii_lowercase) + aligned_sequences = [s.translate(deletion_table) for s in sequences] + return aligned_sequences, deletion_matrix + + +def _convert_sto_seq_to_a3m( + query_non_gaps: Sequence[bool], sto_seq: str +) -> Iterable[str]: + for is_query_res_non_gap, sequence_res in zip(query_non_gaps, sto_seq): + if is_query_res_non_gap: + yield sequence_res + elif sequence_res != "-": + yield sequence_res.lower() + + +def convert_stockholm_to_a3m( + stockholm_format: str, max_sequences: Optional[int] = None +) -> str: + """Converts MSA in Stockholm format to the A3M format.""" + descriptions = {} + sequences = {} + reached_max_sequences = False + + for line in stockholm_format.splitlines(): + reached_max_sequences = ( + max_sequences and len(sequences) >= max_sequences + ) + if line.strip() and not line.startswith(("#", "//")): + # Ignore blank lines, markup and end symbols - remainder are alignment + # sequence parts. + seqname, aligned_seq = line.split(maxsplit=1) + if seqname not in sequences: + if reached_max_sequences: + continue + sequences[seqname] = "" + sequences[seqname] += aligned_seq + + for line in stockholm_format.splitlines(): + if line[:4] == "#=GS": + # Description row - example format is: + # #=GS UniRef90_Q9H5Z4/4-78 DE [subseq from] cDNA: FLJ22755 ... + columns = line.split(maxsplit=3) + seqname, feature = columns[1:3] + value = columns[3] if len(columns) == 4 else "" + if feature != "DE": + continue + if reached_max_sequences and seqname not in sequences: + continue + descriptions[seqname] = value + if len(descriptions) == len(sequences): + break + + # Convert sto format to a3m line by line + a3m_sequences = {} + # query_sequence is assumed to be the first sequence + query_sequence = next(iter(sequences.values())) + query_non_gaps = [res != "-" for res in query_sequence] + for seqname, sto_sequence in sequences.items(): + a3m_sequences[seqname] = "".join( + _convert_sto_seq_to_a3m(query_non_gaps, sto_sequence) + ) + + fasta_chunks = ( + f">{k} {descriptions.get(k, '')}\n{a3m_sequences[k]}" + for k in a3m_sequences + ) + return "\n".join(fasta_chunks) + "\n" # Include terminating newline. + + +def _get_hhr_line_regex_groups( + regex_pattern: str, line: str +) -> Sequence[Optional[str]]: + match = re.match(regex_pattern, line) + if match is None: + raise RuntimeError(f"Could not parse query line {line}") + return match.groups() + + +def _update_hhr_residue_indices_list( + sequence: str, start_index: int, indices_list: List[int] +): + """Computes the relative indices for each residue with respect to the original sequence.""" + counter = start_index + for symbol in sequence: + if symbol == "-": + indices_list.append(-1) + else: + indices_list.append(counter) + counter += 1 + + +def _parse_hhr_hit(detailed_lines: Sequence[str]) -> TemplateHit: + """Parses the detailed HMM HMM comparison section for a single Hit. + + This works on .hhr files generated from both HHBlits and HHSearch. + + Args: + detailed_lines: A list of lines from a single comparison section between 2 + sequences (which each have their own HMM's) + + Returns: + A dictionary with the information from that detailed comparison section + + Raises: + RuntimeError: If a certain line cannot be processed + """ + # Parse first 2 lines. + number_of_hit = int(detailed_lines[0].split()[-1]) + name_hit = detailed_lines[1][1:] + + # Parse the summary line. + pattern = ( + "Probab=(.*)[\t ]*E-value=(.*)[\t ]*Score=(.*)[\t ]*Aligned_cols=(.*)[\t" + " ]*Identities=(.*)%[\t ]*Similarity=(.*)[\t ]*Sum_probs=(.*)[\t " + "]*Template_Neff=(.*)" + ) + match = re.match(pattern, detailed_lines[2]) + if match is None: + raise RuntimeError( + "Could not parse section: %s. Expected this: \n%s to contain summary." + % (detailed_lines, detailed_lines[2]) + ) + (prob_true, e_value, _, aligned_cols, _, _, sum_probs, neff) = [ + float(x) for x in match.groups() + ] + + # The next section reads the detailed comparisons. These are in a 'human + # readable' format which has a fixed length. The strategy employed is to + # assume that each block starts with the query sequence line, and to parse + # that with a regexp in order to deduce the fixed length used for that block. + query = "" + hit_sequence = "" + indices_query = [] + indices_hit = [] + length_block = None + + for line in detailed_lines[3:]: + # Parse the query sequence line + if ( + line.startswith("Q ") + and not line.startswith("Q ss_dssp") + and not line.startswith("Q ss_pred") + and not line.startswith("Q Consensus") + ): + # Thus the first 17 characters must be 'Q ', and we can parse + # everything after that. + # start sequence end total_sequence_length + patt = r"[\t ]*([0-9]*) ([A-Z-]*)[\t ]*([0-9]*) \([0-9]*\)" + groups = _get_hhr_line_regex_groups(patt, line[17:]) + + # Get the length of the parsed block using the start and finish indices, + # and ensure it is the same as the actual block length. + start = int(groups[0]) - 1 # Make index zero based. + delta_query = groups[1] + end = int(groups[2]) + num_insertions = len([x for x in delta_query if x == "-"]) + length_block = end - start + num_insertions + assert length_block == len(delta_query) + + # Update the query sequence and indices list. + query += delta_query + _update_hhr_residue_indices_list(delta_query, start, indices_query) + + elif line.startswith("T "): + # Parse the hit sequence. + if ( + not line.startswith("T ss_dssp") + and not line.startswith("T ss_pred") + and not line.startswith("T Consensus") + ): + # Thus the first 17 characters must be 'T ', and we can + # parse everything after that. + # start sequence end total_sequence_length + patt = r"[\t ]*([0-9]*) ([A-Z-]*)[\t ]*[0-9]* \([0-9]*\)" + groups = _get_hhr_line_regex_groups(patt, line[17:]) + start = int(groups[0]) - 1 # Make index zero based. + delta_hit_sequence = groups[1] + assert length_block == len(delta_hit_sequence) + + # Update the hit sequence and indices list. + hit_sequence += delta_hit_sequence + _update_hhr_residue_indices_list( + delta_hit_sequence, start, indices_hit + ) + + return TemplateHit( + index=number_of_hit, + name=name_hit, + aligned_cols=int(aligned_cols), + sum_probs=sum_probs, + query=query, + hit_sequence=hit_sequence, + indices_query=indices_query, + indices_hit=indices_hit, + ) + + +def parse_hhr(hhr_string: str) -> Sequence[TemplateHit]: + """Parses the content of an entire HHR file.""" + lines = hhr_string.splitlines() + + # Each .hhr file starts with a results table, then has a sequence of hit + # "paragraphs", each paragraph starting with a line 'No '. We + # iterate through each paragraph to parse each hit. + + block_starts = [i for i, line in enumerate(lines) if line.startswith("No ")] + + hits = [] + if block_starts: + block_starts.append(len(lines)) # Add the end of the final block. + for i in range(len(block_starts) - 1): + hits.append( + _parse_hhr_hit(lines[block_starts[i] : block_starts[i + 1]]) + ) + return hits + + +def parse_e_values_from_tblout(tblout: str) -> Dict[str, float]: + """Parse target to e-value mapping parsed from Jackhmmer tblout string.""" + e_values = {"query": 0} + lines = [line for line in tblout.splitlines() if line[0] != "#"] + # As per http://eddylab.org/software/hmmer/Userguide.pdf fields are + # space-delimited. Relevant fields are (1) target name: and + # (5) E-value (full sequence) (numbering from 1). + for line in lines: + fields = line.split() + e_value = fields[4] + target_name = fields[0] + e_values[target_name] = float(e_value) + return e_values diff --git a/openfold/data/templates.py b/openfold/data/templates.py new file mode 100644 index 0000000..260f36e --- /dev/null +++ b/openfold/data/templates.py @@ -0,0 +1,1108 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Functions for getting templates and calculating template features.""" +import dataclasses +import datetime +import glob +import json +import logging +import os +import re +from typing import Any, Dict, Mapping, Optional, Sequence, Tuple + +import numpy as np + +from openfold.data import parsers, mmcif_parsing +from openfold.data.errors import Error +from openfold.data.tools import kalign +from openfold.data.tools.utils import to_date +from openfold.np import residue_constants + + +class NoChainsError(Error): + """An error indicating that template mmCIF didn't have any chains.""" + + +class SequenceNotInTemplateError(Error): + """An error indicating that template mmCIF didn't contain the sequence.""" + + +class NoAtomDataInTemplateError(Error): + """An error indicating that template mmCIF didn't contain atom positions.""" + + +class TemplateAtomMaskAllZerosError(Error): + """An error indicating that template mmCIF had all atom positions masked.""" + + +class QueryToTemplateAlignError(Error): + """An error indicating that the query can't be aligned to the template.""" + + +class CaDistanceError(Error): + """An error indicating that a CA atom distance exceeds a threshold.""" + + +# Prefilter exceptions. +class PrefilterError(Exception): + """A base class for template prefilter exceptions.""" + + +class DateError(PrefilterError): + """An error indicating that the hit date was after the max allowed date.""" + + +class PdbIdError(PrefilterError): + """An error indicating that the hit PDB ID was identical to the query.""" + + +class AlignRatioError(PrefilterError): + """An error indicating that the hit align ratio to the query was too small.""" + + +class DuplicateError(PrefilterError): + """An error indicating that the hit was an exact subsequence of the query.""" + + +class LengthError(PrefilterError): + """An error indicating that the hit was too short.""" + + +TEMPLATE_FEATURES = { + "template_aatype": np.int64, + "template_all_atom_mask": np.float32, + "template_all_atom_positions": np.float32, + "template_domain_names": np.object, + "template_sequence": np.object, + "template_sum_probs": np.float32, +} + + +def _get_pdb_id_and_chain(hit: parsers.TemplateHit) -> Tuple[str, str]: + """Returns PDB id and chain id for an HHSearch Hit.""" + # PDB ID: 4 letters. Chain ID: 1+ alphanumeric letters or "." if unknown. + id_match = re.match(r"[a-zA-Z\d]{4}_[a-zA-Z0-9.]+", hit.name) + if not id_match: + raise ValueError(f"hit.name did not start with PDBID_chain: {hit.name}") + pdb_id, chain_id = id_match.group(0).split("_") + return pdb_id.lower(), chain_id + + +def _is_after_cutoff( + pdb_id: str, + release_dates: Mapping[str, datetime.datetime], + release_date_cutoff: Optional[datetime.datetime], +) -> bool: + """Checks if the template date is after the release date cutoff. + + Args: + pdb_id: 4 letter pdb code. + release_dates: Dictionary mapping PDB ids to their structure release dates. + release_date_cutoff: Max release date that is valid for this query. + + Returns: + True if the template release date is after the cutoff, False otherwise. + """ + pdb_id_upper = pdb_id.upper() + if release_date_cutoff is None: + raise ValueError("The release_date_cutoff must not be None.") + if pdb_id_upper in release_dates: + return release_dates[pdb_id_upper] > release_date_cutoff + else: + # Since this is just a quick prefilter to reduce the number of mmCIF files + # we need to parse, we don't have to worry about returning True here. + logging.info( + "Template structure not in release dates dict: %s", pdb_id + ) + return False + + +def _parse_obsolete(obsolete_file_path: str) -> Mapping[str, str]: + """Parses the data file from PDB that lists which PDB ids are obsolete.""" + with open(obsolete_file_path) as f: + result = {} + for line in f: + line = line.strip() + # We skip obsolete entries that don't contain a mapping to a new entry. + if line.startswith("OBSLTE") and len(line) > 30: + # Format: Date From To + # 'OBSLTE 31-JUL-94 116L 216L' + from_id = line[20:24].lower() + to_id = line[29:33].lower() + result[from_id] = to_id + return result + + +def generate_release_dates_cache(mmcif_dir: str, out_path: str): + dates = {} + for f in os.listdir(mmcif_dir): + if f.endswith(".cif"): + path = os.path.join(mmcif_dir, f) + with open(path, "r") as fp: + mmcif_string = fp.read() + + file_id = os.path.splitext(f)[0] + mmcif = mmcif_parsing.parse( + file_id=file_id, mmcif_string=mmcif_string + ) + if mmcif.mmcif_object is None: + logging.info(f"Failed to parse {f}. Skipping...") + continue + + mmcif = mmcif.mmcif_object + release_date = mmcif.header["release_date"] + + dates[file_id] = release_date + + with open(out_path, "r") as fp: + fp.write(json.dumps(dates)) + + +def _parse_release_dates(path: str) -> Mapping[str, datetime.datetime]: + """Parses release dates file, returns a mapping from PDBs to release dates.""" + with open(path, "r") as fp: + data = json.load(fp) + + return { + pdb.upper(): to_date(v) + for pdb, d in data.items() + for k, v in d.items() + if k == "release_date" + } + + +def _assess_hhsearch_hit( + hit: parsers.TemplateHit, + hit_pdb_code: str, + query_sequence: str, + query_pdb_code: Optional[str], + release_dates: Mapping[str, datetime.datetime], + release_date_cutoff: datetime.datetime, + max_subsequence_ratio: float = 0.95, + min_align_ratio: float = 0.1, +) -> bool: + """Determines if template is valid (without parsing the template mmcif file). + + Args: + hit: HhrHit for the template. + hit_pdb_code: The 4 letter pdb code of the template hit. This might be + different from the value in the actual hit since the original pdb might + have become obsolete. + query_sequence: Amino acid sequence of the query. + query_pdb_code: 4 letter pdb code of the query. + release_dates: Dictionary mapping pdb codes to their structure release + dates. + release_date_cutoff: Max release date that is valid for this query. + max_subsequence_ratio: Exclude any exact matches with this much overlap. + min_align_ratio: Minimum overlap between the template and query. + + Returns: + True if the hit passed the prefilter. Raises an exception otherwise. + + Raises: + DateError: If the hit date was after the max allowed date. + PdbIdError: If the hit PDB ID was identical to the query. + AlignRatioError: If the hit align ratio to the query was too small. + DuplicateError: If the hit was an exact subsequence of the query. + LengthError: If the hit was too short. + """ + aligned_cols = hit.aligned_cols + align_ratio = aligned_cols / len(query_sequence) + + template_sequence = hit.hit_sequence.replace("-", "") + length_ratio = float(len(template_sequence)) / len(query_sequence) + + # Check whether the template is a large subsequence or duplicate of original + # query. This can happen due to duplicate entries in the PDB database. + duplicate = ( + template_sequence in query_sequence + and length_ratio > max_subsequence_ratio + ) + + if _is_after_cutoff(hit_pdb_code, release_dates, release_date_cutoff): + date = release_dates[hit_pdb_code.upper()] + raise DateError( + f"Date ({date}) > max template date " + f"({release_date_cutoff})." + ) + + if query_pdb_code is not None: + if query_pdb_code.lower() == hit_pdb_code.lower(): + raise PdbIdError("PDB code identical to Query PDB code.") + + if align_ratio <= min_align_ratio: + raise AlignRatioError( + "Proportion of residues aligned to query too small. " + f"Align ratio: {align_ratio}." + ) + + if duplicate: + raise DuplicateError( + "Template is an exact subsequence of query with large " + f"coverage. Length ratio: {length_ratio}." + ) + + if len(template_sequence) < 10: + raise LengthError( + f"Template too short. Length: {len(template_sequence)}." + ) + + return True + + +def _find_template_in_pdb( + template_chain_id: str, + template_sequence: str, + mmcif_object: mmcif_parsing.MmcifObject, +) -> Tuple[str, str, int]: + """Tries to find the template chain in the given pdb file. + + This method tries the three following things in order: + 1. Tries if there is an exact match in both the chain ID and the sequence. + If yes, the chain sequence is returned. Otherwise: + 2. Tries if there is an exact match only in the sequence. + If yes, the chain sequence is returned. Otherwise: + 3. Tries if there is a fuzzy match (X = wildcard) in the sequence. + If yes, the chain sequence is returned. + If none of these succeed, a SequenceNotInTemplateError is thrown. + + Args: + template_chain_id: The template chain ID. + template_sequence: The template chain sequence. + mmcif_object: The PDB object to search for the template in. + + Returns: + A tuple with: + * The chain sequence that was found to match the template in the PDB object. + * The ID of the chain that is being returned. + * The offset where the template sequence starts in the chain sequence. + + Raises: + SequenceNotInTemplateError: If no match is found after the steps described + above. + """ + # Try if there is an exact match in both the chain ID and the (sub)sequence. + pdb_id = mmcif_object.file_id + chain_sequence = mmcif_object.chain_to_seqres.get(template_chain_id) + if chain_sequence and (template_sequence in chain_sequence): + logging.info( + "Found an exact template match %s_%s.", pdb_id, template_chain_id + ) + mapping_offset = chain_sequence.find(template_sequence) + return chain_sequence, template_chain_id, mapping_offset + + # Try if there is an exact match in the (sub)sequence only. + for chain_id, chain_sequence in mmcif_object.chain_to_seqres.items(): + if chain_sequence and (template_sequence in chain_sequence): + logging.info("Found a sequence-only match %s_%s.", pdb_id, chain_id) + mapping_offset = chain_sequence.find(template_sequence) + return chain_sequence, chain_id, mapping_offset + + # Return a chain sequence that fuzzy matches (X = wildcard) the template. + # Make parentheses unnamed groups (?:_) to avoid the 100 named groups limit. + regex = ["." if aa == "X" else "(?:%s|X)" % aa for aa in template_sequence] + regex = re.compile("".join(regex)) + for chain_id, chain_sequence in mmcif_object.chain_to_seqres.items(): + match = re.search(regex, chain_sequence) + if match: + logging.info( + "Found a fuzzy sequence-only match %s_%s.", pdb_id, chain_id + ) + mapping_offset = match.start() + return chain_sequence, chain_id, mapping_offset + + # No hits, raise an error. + raise SequenceNotInTemplateError( + "Could not find the template sequence in %s_%s. Template sequence: %s, " + "chain_to_seqres: %s" + % ( + pdb_id, + template_chain_id, + template_sequence, + mmcif_object.chain_to_seqres, + ) + ) + + +def _realign_pdb_template_to_query( + old_template_sequence: str, + template_chain_id: str, + mmcif_object: mmcif_parsing.MmcifObject, + old_mapping: Mapping[int, int], + kalign_binary_path: str, +) -> Tuple[str, Mapping[int, int]]: + """Aligns template from the mmcif_object to the query. + + In case PDB70 contains a different version of the template sequence, we need + to perform a realignment to the actual sequence that is in the mmCIF file. + This method performs such realignment, but returns the new sequence and + mapping only if the sequence in the mmCIF file is 90% identical to the old + sequence. + + Note that the old_template_sequence comes from the hit, and contains only that + part of the chain that matches with the query while the new_template_sequence + is the full chain. + + Args: + old_template_sequence: The template sequence that was returned by the PDB + template search (typically done using HHSearch). + template_chain_id: The template chain id was returned by the PDB template + search (typically done using HHSearch). This is used to find the right + chain in the mmcif_object chain_to_seqres mapping. + mmcif_object: A mmcif_object which holds the actual template data. + old_mapping: A mapping from the query sequence to the template sequence. + This mapping will be used to compute the new mapping from the query + sequence to the actual mmcif_object template sequence by aligning the + old_template_sequence and the actual template sequence. + kalign_binary_path: The path to a kalign executable. + + Returns: + A tuple (new_template_sequence, new_query_to_template_mapping) where: + * new_template_sequence is the actual template sequence that was found in + the mmcif_object. + * new_query_to_template_mapping is the new mapping from the query to the + actual template found in the mmcif_object. + + Raises: + QueryToTemplateAlignError: + * If there was an error thrown by the alignment tool. + * Or if the actual template sequence differs by more than 10% from the + old_template_sequence. + """ + aligner = kalign.Kalign(binary_path=kalign_binary_path) + new_template_sequence = mmcif_object.chain_to_seqres.get( + template_chain_id, "" + ) + + # Sometimes the template chain id is unknown. But if there is only a single + # sequence within the mmcif_object, it is safe to assume it is that one. + if not new_template_sequence: + if len(mmcif_object.chain_to_seqres) == 1: + logging.info( + "Could not find %s in %s, but there is only 1 sequence, so " + "using that one.", + template_chain_id, + mmcif_object.file_id, + ) + new_template_sequence = list(mmcif_object.chain_to_seqres.values())[ + 0 + ] + else: + raise QueryToTemplateAlignError( + f"Could not find chain {template_chain_id} in {mmcif_object.file_id}. " + "If there are no mmCIF parsing errors, it is possible it was not a " + "protein chain." + ) + + try: + (old_aligned_template, new_aligned_template), _ = parsers.parse_a3m( + aligner.align([old_template_sequence, new_template_sequence]) + ) + except Exception as e: + raise QueryToTemplateAlignError( + "Could not align old template %s to template %s (%s_%s). Error: %s" + % ( + old_template_sequence, + new_template_sequence, + mmcif_object.file_id, + template_chain_id, + str(e), + ) + ) + + logging.info( + "Old aligned template: %s\nNew aligned template: %s", + old_aligned_template, + new_aligned_template, + ) + + old_to_new_template_mapping = {} + old_template_index = -1 + new_template_index = -1 + num_same = 0 + for old_template_aa, new_template_aa in zip( + old_aligned_template, new_aligned_template + ): + if old_template_aa != "-": + old_template_index += 1 + if new_template_aa != "-": + new_template_index += 1 + if old_template_aa != "-" and new_template_aa != "-": + old_to_new_template_mapping[old_template_index] = new_template_index + if old_template_aa == new_template_aa: + num_same += 1 + + # Require at least 90 % sequence identity wrt to the shorter of the sequences. + if ( + float(num_same) + / min(len(old_template_sequence), len(new_template_sequence)) + < 0.9 + ): + raise QueryToTemplateAlignError( + "Insufficient similarity of the sequence in the database: %s to the " + "actual sequence in the mmCIF file %s_%s: %s. We require at least " + "90 %% similarity wrt to the shorter of the sequences. This is not a " + "problem unless you think this is a template that should be included." + % ( + old_template_sequence, + mmcif_object.file_id, + template_chain_id, + new_template_sequence, + ) + ) + + new_query_to_template_mapping = {} + for query_index, old_template_index in old_mapping.items(): + new_query_to_template_mapping[ + query_index + ] = old_to_new_template_mapping.get(old_template_index, -1) + + new_template_sequence = new_template_sequence.replace("-", "") + + return new_template_sequence, new_query_to_template_mapping + + +def _check_residue_distances( + all_positions: np.ndarray, + all_positions_mask: np.ndarray, + max_ca_ca_distance: float, +): + """Checks if the distance between unmasked neighbor residues is ok.""" + ca_position = residue_constants.atom_order["CA"] + prev_is_unmasked = False + prev_calpha = None + for i, (coords, mask) in enumerate(zip(all_positions, all_positions_mask)): + this_is_unmasked = bool(mask[ca_position]) + if this_is_unmasked: + this_calpha = coords[ca_position] + if prev_is_unmasked: + distance = np.linalg.norm(this_calpha - prev_calpha) + if distance > max_ca_ca_distance: + raise CaDistanceError( + "The distance between residues %d and %d is %f > limit %f." + % (i, i + 1, distance, max_ca_ca_distance) + ) + prev_calpha = this_calpha + prev_is_unmasked = this_is_unmasked + + +def _get_atom_positions( + mmcif_object: mmcif_parsing.MmcifObject, + auth_chain_id: str, + max_ca_ca_distance: float, + _zero_center_positions: bool = False, +) -> Tuple[np.ndarray, np.ndarray]: + """Gets atom positions and mask from a list of Biopython Residues.""" + coords_with_mask = mmcif_parsing.get_atom_coords( + mmcif_object=mmcif_object, + chain_id=auth_chain_id, + _zero_center_positions=_zero_center_positions, + ) + all_atom_positions, all_atom_mask = coords_with_mask + _check_residue_distances( + all_atom_positions, all_atom_mask, max_ca_ca_distance + ) + return all_atom_positions, all_atom_mask + + +def _extract_template_features( + mmcif_object: mmcif_parsing.MmcifObject, + pdb_id: str, + mapping: Mapping[int, int], + template_sequence: str, + query_sequence: str, + template_chain_id: str, + kalign_binary_path: str, + _zero_center_positions: bool = True, +) -> Tuple[Dict[str, Any], Optional[str]]: + """Parses atom positions in the target structure and aligns with the query. + + Atoms for each residue in the template structure are indexed to coincide + with their corresponding residue in the query sequence, according to the + alignment mapping provided. + + Args: + mmcif_object: mmcif_parsing.MmcifObject representing the template. + pdb_id: PDB code for the template. + mapping: Dictionary mapping indices in the query sequence to indices in + the template sequence. + template_sequence: String describing the amino acid sequence for the + template protein. + query_sequence: String describing the amino acid sequence for the query + protein. + template_chain_id: String ID describing which chain in the structure proto + should be used. + kalign_binary_path: The path to a kalign executable used for template + realignment. + + Returns: + A tuple with: + * A dictionary containing the extra features derived from the template + protein structure. + * A warning message if the hit was realigned to the actual mmCIF sequence. + Otherwise None. + + Raises: + NoChainsError: If the mmcif object doesn't contain any chains. + SequenceNotInTemplateError: If the given chain id / sequence can't + be found in the mmcif object. + QueryToTemplateAlignError: If the actual template in the mmCIF file + can't be aligned to the query. + NoAtomDataInTemplateError: If the mmcif object doesn't contain + atom positions. + TemplateAtomMaskAllZerosError: If the mmcif object doesn't have any + unmasked residues. + """ + if mmcif_object is None or not mmcif_object.chain_to_seqres: + raise NoChainsError( + "No chains in PDB: %s_%s" % (pdb_id, template_chain_id) + ) + + warning = None + try: + seqres, chain_id, mapping_offset = _find_template_in_pdb( + template_chain_id=template_chain_id, + template_sequence=template_sequence, + mmcif_object=mmcif_object, + ) + except SequenceNotInTemplateError: + # If PDB70 contains a different version of the template, we use the sequence + # from the mmcif_object. + chain_id = template_chain_id + warning = ( + f"The exact sequence {template_sequence} was not found in " + f"{pdb_id}_{chain_id}. Realigning the template to the actual sequence." + ) + logging.warning(warning) + # This throws an exception if it fails to realign the hit. + seqres, mapping = _realign_pdb_template_to_query( + old_template_sequence=template_sequence, + template_chain_id=template_chain_id, + mmcif_object=mmcif_object, + old_mapping=mapping, + kalign_binary_path=kalign_binary_path, + ) + logging.info( + "Sequence in %s_%s: %s successfully realigned to %s", + pdb_id, + chain_id, + template_sequence, + seqres, + ) + # The template sequence changed. + template_sequence = seqres + # No mapping offset, the query is aligned to the actual sequence. + mapping_offset = 0 + + try: + # Essentially set to infinity - we don't want to reject templates unless + # they're really really bad. + all_atom_positions, all_atom_mask = _get_atom_positions( + mmcif_object, + chain_id, + max_ca_ca_distance=150.0, + _zero_center_positions=_zero_center_positions, + ) + except (CaDistanceError, KeyError) as ex: + raise NoAtomDataInTemplateError( + "Could not get atom data (%s_%s): %s" % (pdb_id, chain_id, str(ex)) + ) from ex + + all_atom_positions = np.split( + all_atom_positions, all_atom_positions.shape[0] + ) + all_atom_masks = np.split(all_atom_mask, all_atom_mask.shape[0]) + + output_templates_sequence = [] + templates_all_atom_positions = [] + templates_all_atom_masks = [] + + for _ in query_sequence: + # Residues in the query_sequence that are not in the template_sequence: + templates_all_atom_positions.append( + np.zeros((residue_constants.atom_type_num, 3)) + ) + templates_all_atom_masks.append( + np.zeros(residue_constants.atom_type_num) + ) + output_templates_sequence.append("-") + + for k, v in mapping.items(): + template_index = v + mapping_offset + templates_all_atom_positions[k] = all_atom_positions[template_index][0] + templates_all_atom_masks[k] = all_atom_masks[template_index][0] + output_templates_sequence[k] = template_sequence[v] + + # Alanine (AA with the lowest number of atoms) has 5 atoms (C, CA, CB, N, O). + if np.sum(templates_all_atom_masks) < 5: + raise TemplateAtomMaskAllZerosError( + "Template all atom mask was all zeros: %s_%s. Residue range: %d-%d" + % ( + pdb_id, + chain_id, + min(mapping.values()) + mapping_offset, + max(mapping.values()) + mapping_offset, + ) + ) + + output_templates_sequence = "".join(output_templates_sequence) + + templates_aatype = residue_constants.sequence_to_onehot( + output_templates_sequence, residue_constants.HHBLITS_AA_TO_ID + ) + + return ( + { + "template_all_atom_positions": np.array( + templates_all_atom_positions + ), + "template_all_atom_mask": np.array(templates_all_atom_masks), + "template_sequence": output_templates_sequence.encode(), + "template_aatype": np.array(templates_aatype), + "template_domain_names": f"{pdb_id.lower()}_{chain_id}".encode(), + }, + warning, + ) + + +def _build_query_to_hit_index_mapping( + hit_query_sequence: str, + hit_sequence: str, + indices_hit: Sequence[int], + indices_query: Sequence[int], + original_query_sequence: str, +) -> Mapping[int, int]: + """Gets mapping from indices in original query sequence to indices in the hit. + + hit_query_sequence and hit_sequence are two aligned sequences containing gap + characters. hit_query_sequence contains only the part of the original query + sequence that matched the hit. When interpreting the indices from the .hhr, we + need to correct for this to recover a mapping from original query sequence to + the hit sequence. + + Args: + hit_query_sequence: The portion of the query sequence that is in the .hhr + hit + hit_sequence: The portion of the hit sequence that is in the .hhr + indices_hit: The indices for each aminoacid relative to the hit sequence + indices_query: The indices for each aminoacid relative to the original query + sequence + original_query_sequence: String describing the original query sequence. + + Returns: + Dictionary with indices in the original query sequence as keys and indices + in the hit sequence as values. + """ + # If the hit is empty (no aligned residues), return empty mapping + if not hit_query_sequence: + return {} + + # Remove gaps and find the offset of hit.query relative to original query. + hhsearch_query_sequence = hit_query_sequence.replace("-", "") + hit_sequence = hit_sequence.replace("-", "") + hhsearch_query_offset = original_query_sequence.find( + hhsearch_query_sequence + ) + + # Index of -1 used for gap characters. Subtract the min index ignoring gaps. + min_idx = min(x for x in indices_hit if x > -1) + fixed_indices_hit = [x - min_idx if x > -1 else -1 for x in indices_hit] + + min_idx = min(x for x in indices_query if x > -1) + fixed_indices_query = [x - min_idx if x > -1 else -1 for x in indices_query] + + # Zip the corrected indices, ignore case where both seqs have gap characters. + mapping = {} + for q_i, q_t in zip(fixed_indices_query, fixed_indices_hit): + if q_t != -1 and q_i != -1: + if q_t >= len(hit_sequence) or q_i + hhsearch_query_offset >= len( + original_query_sequence + ): + continue + mapping[q_i + hhsearch_query_offset] = q_t + + return mapping + + +@dataclasses.dataclass(frozen=True) +class PrefilterResult: + valid: bool + error: Optional[str] + warning: Optional[str] + +@dataclasses.dataclass(frozen=True) +class SingleHitResult: + features: Optional[Mapping[str, Any]] + error: Optional[str] + warning: Optional[str] + + +def _prefilter_hit( + query_sequence: str, + query_pdb_code: Optional[str], + hit: parsers.TemplateHit, + max_template_date: datetime.datetime, + release_dates: Mapping[str, datetime.datetime], + obsolete_pdbs: Mapping[str, str], + strict_error_check: bool = False, +): + # Fail hard if we can't get the PDB ID and chain name from the hit. + hit_pdb_code, hit_chain_id = _get_pdb_id_and_chain(hit) + + if hit_pdb_code not in release_dates: + if hit_pdb_code in obsolete_pdbs: + hit_pdb_code = obsolete_pdbs[hit_pdb_code] + + # Pass hit_pdb_code since it might have changed due to the pdb being + # obsolete. + try: + _assess_hhsearch_hit( + hit=hit, + hit_pdb_code=hit_pdb_code, + query_sequence=query_sequence, + query_pdb_code=query_pdb_code, + release_dates=release_dates, + release_date_cutoff=max_template_date, + ) + except PrefilterError as e: + hit_name = f"{hit_pdb_code}_{hit_chain_id}" + msg = f"hit {hit_name} did not pass prefilter: {str(e)}" + logging.info("%s: %s", query_pdb_code, msg) + if strict_error_check and isinstance( + e, (DateError, PdbIdError, DuplicateError) + ): + # In strict mode we treat some prefilter cases as errors. + return PrefilterResult(valid=False, error=msg, warning=None) + + return PrefilterResult(valid=False, error=None, warning=None) + + return PrefilterResult(valid=True, error=None, warning=None) + + +def _process_single_hit( + query_sequence: str, + query_pdb_code: Optional[str], + hit: parsers.TemplateHit, + mmcif_dir: str, + max_template_date: datetime.datetime, + release_dates: Mapping[str, datetime.datetime], + obsolete_pdbs: Mapping[str, str], + kalign_binary_path: str, + strict_error_check: bool = False, + _zero_center_positions: bool = True, +) -> SingleHitResult: + """Tries to extract template features from a single HHSearch hit.""" + # Fail hard if we can't get the PDB ID and chain name from the hit. + hit_pdb_code, hit_chain_id = _get_pdb_id_and_chain(hit) + + if hit_pdb_code not in release_dates: + if hit_pdb_code in obsolete_pdbs: + hit_pdb_code = obsolete_pdbs[hit_pdb_code] + + mapping = _build_query_to_hit_index_mapping( + hit.query, + hit.hit_sequence, + hit.indices_hit, + hit.indices_query, + query_sequence, + ) + + # The mapping is from the query to the actual hit sequence, so we need to + # remove gaps (which regardless have a missing confidence score). + template_sequence = hit.hit_sequence.replace("-", "") + + cif_path = os.path.join(mmcif_dir, hit_pdb_code + ".cif") + logging.info( + "Reading PDB entry from %s. Query: %s, template: %s", + cif_path, + query_sequence, + template_sequence, + ) + # Fail if we can't find the mmCIF file. + with open(cif_path, "r") as cif_file: + cif_string = cif_file.read() + + parsing_result = mmcif_parsing.parse( + file_id=hit_pdb_code, mmcif_string=cif_string + ) + + if parsing_result.mmcif_object is not None: + hit_release_date = datetime.datetime.strptime( + parsing_result.mmcif_object.header["release_date"], "%Y-%m-%d" + ) + if hit_release_date > max_template_date: + error = "Template %s date (%s) > max template date (%s)." % ( + hit_pdb_code, + hit_release_date, + max_template_date, + ) + if strict_error_check: + return SingleHitResult(features=None, error=error, warning=None) + else: + logging.info(error) + return SingleHitResult(features=None, error=None, warning=None) + + try: + features, realign_warning = _extract_template_features( + mmcif_object=parsing_result.mmcif_object, + pdb_id=hit_pdb_code, + mapping=mapping, + template_sequence=template_sequence, + query_sequence=query_sequence, + template_chain_id=hit_chain_id, + kalign_binary_path=kalign_binary_path, + _zero_center_positions=_zero_center_positions, + ) + features["template_sum_probs"] = [hit.sum_probs] + + # It is possible there were some errors when parsing the other chains in the + # mmCIF file, but the template features for the chain we want were still + # computed. In such case the mmCIF parsing errors are not relevant. + return SingleHitResult( + features=features, error=None, warning=realign_warning + ) + except ( + NoChainsError, + NoAtomDataInTemplateError, + TemplateAtomMaskAllZerosError, + ) as e: + # These 3 errors indicate missing mmCIF experimental data rather than a + # problem with the template search, so turn them into warnings. + warning = ( + "%s_%s (sum_probs: %.2f, rank: %d): feature extracting errors: " + "%s, mmCIF parsing errors: %s" + % ( + hit_pdb_code, + hit_chain_id, + hit.sum_probs, + hit.index, + str(e), + parsing_result.errors, + ) + ) + if strict_error_check: + return SingleHitResult(features=None, error=warning, warning=None) + else: + return SingleHitResult(features=None, error=None, warning=warning) + except Error as e: + error = ( + "%s_%s (sum_probs: %.2f, rank: %d): feature extracting errors: " + "%s, mmCIF parsing errors: %s" + % ( + hit_pdb_code, + hit_chain_id, + hit.sum_probs, + hit.index, + str(e), + parsing_result.errors, + ) + ) + return SingleHitResult(features=None, error=error, warning=None) + + +@dataclasses.dataclass(frozen=True) +class TemplateSearchResult: + features: Mapping[str, Any] + errors: Sequence[str] + warnings: Sequence[str] + + +class TemplateHitFeaturizer: + """A class for turning hhr hits to template features.""" + def __init__( + self, + mmcif_dir: str, + max_template_date: str, + max_hits: int, + kalign_binary_path: str, + release_dates_path: Optional[str] = None, + obsolete_pdbs_path: Optional[str] = None, + strict_error_check: bool = False, + _shuffle_top_k_prefiltered: Optional[int] = None, + _zero_center_positions: bool = True, + ): + """Initializes the Template Search. + + Args: + mmcif_dir: Path to a directory with mmCIF structures. Once a template ID + is found by HHSearch, this directory is used to retrieve the template + data. + max_template_date: The maximum date permitted for template structures. No + template with date higher than this date will be returned. In ISO8601 + date format, YYYY-MM-DD. + max_hits: The maximum number of templates that will be returned. + kalign_binary_path: The path to a kalign executable used for template + realignment. + release_dates_path: An optional path to a file with a mapping from PDB IDs + to their release dates. Thanks to this we don't have to redundantly + parse mmCIF files to get that information. + obsolete_pdbs_path: An optional path to a file containing a mapping from + obsolete PDB IDs to the PDB IDs of their replacements. + strict_error_check: If True, then the following will be treated as errors: + * If any template date is after the max_template_date. + * If any template has identical PDB ID to the query. + * If any template is a duplicate of the query. + * Any feature computation errors. + """ + self._mmcif_dir = mmcif_dir + if not glob.glob(os.path.join(self._mmcif_dir, "*.cif")): + logging.error("Could not find CIFs in %s", self._mmcif_dir) + raise ValueError(f"Could not find CIFs in {self._mmcif_dir}") + + try: + self._max_template_date = datetime.datetime.strptime( + max_template_date, "%Y-%m-%d" + ) + except ValueError: + raise ValueError( + "max_template_date must be set and have format YYYY-MM-DD." + ) + self.max_hits = max_hits + self._kalign_binary_path = kalign_binary_path + self._strict_error_check = strict_error_check + + if release_dates_path: + logging.info( + "Using precomputed release dates %s.", release_dates_path + ) + self._release_dates = _parse_release_dates(release_dates_path) + else: + self._release_dates = {} + + if obsolete_pdbs_path: + logging.info( + "Using precomputed obsolete pdbs %s.", obsolete_pdbs_path + ) + self._obsolete_pdbs = _parse_obsolete(obsolete_pdbs_path) + else: + self._obsolete_pdbs = {} + + self._shuffle_top_k_prefiltered = _shuffle_top_k_prefiltered + self._zero_center_positions = _zero_center_positions + + def get_templates( + self, + query_sequence: str, + query_pdb_code: Optional[str], + query_release_date: Optional[datetime.datetime], + hits: Sequence[parsers.TemplateHit], + ) -> TemplateSearchResult: + """Computes the templates for given query sequence (more details above).""" + logging.info("Searching for template for: %s", query_pdb_code) + + template_features = {} + for template_feature_name in TEMPLATE_FEATURES: + template_features[template_feature_name] = [] + + # Always use a max_template_date. Set to query_release_date minus 60 days + # if that's earlier. + template_cutoff_date = self._max_template_date + if query_release_date: + delta = datetime.timedelta(days=60) + if query_release_date - delta < template_cutoff_date: + template_cutoff_date = query_release_date - delta + assert template_cutoff_date < query_release_date + assert template_cutoff_date <= self._max_template_date + + num_hits = 0 + errors = [] + warnings = [] + + filtered = [] + for hit in hits: + prefilter_result = _prefilter_hit( + query_sequence=query_sequence, + query_pdb_code=query_pdb_code, + hit=hit, + max_template_date=template_cutoff_date, + release_dates=self._release_dates, + obsolete_pdbs=self._obsolete_pdbs, + strict_error_check=self._strict_error_check, + ) + + if prefilter_result.error: + errors.append(prefilter_result.error) + + if prefilter_result.warning: + warnings.append(prefilter_result.warning) + + if prefilter_result.valid: + filtered.append(hit) + + filtered = list( + sorted(filtered, key=lambda x: x.sum_probs, reverse=True) + ) + + idx = list(range(len(filtered))) + if(self._shuffle_top_k_prefiltered): + stk = self._shuffle_top_k_prefiltered + idx[:stk] = np.random.permutation(idx[:stk]) + + for i in idx: + # We got all the templates we wanted, stop processing hits. + if num_hits >= self.max_hits: + break + + hit = filtered[i] + + result = _process_single_hit( + query_sequence=query_sequence, + query_pdb_code=query_pdb_code, + hit=hit, + mmcif_dir=self._mmcif_dir, + max_template_date=template_cutoff_date, + release_dates=self._release_dates, + obsolete_pdbs=self._obsolete_pdbs, + strict_error_check=self._strict_error_check, + kalign_binary_path=self._kalign_binary_path, + _zero_center_positions=self._zero_center_positions, + ) + + if result.error: + errors.append(result.error) + + # There could be an error even if there are some results, e.g. thrown by + # other unparsable chains in the same mmCIF file. + if result.warning: + warnings.append(result.warning) + + if result.features is None: + logging.info( + "Skipped invalid hit %s, error: %s, warning: %s", + hit.name, + result.error, + result.warning, + ) + else: + # Increment the hit counter, since we got features out of this hit. + num_hits += 1 + for k in template_features: + template_features[k].append(result.features[k]) + + for name in template_features: + if num_hits > 0: + template_features[name] = np.stack( + template_features[name], axis=0 + ).astype(TEMPLATE_FEATURES[name]) + else: + # Make sure the feature has correct dtype even if empty. + template_features[name] = np.array( + [], dtype=TEMPLATE_FEATURES[name] + ) + + return TemplateSearchResult( + features=template_features, errors=errors, warnings=warnings + ) diff --git a/openfold/data/tools/__init__.py b/openfold/data/tools/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/openfold/data/tools/hhblits.py b/openfold/data/tools/hhblits.py new file mode 100644 index 0000000..3e1c1e7 --- /dev/null +++ b/openfold/data/tools/hhblits.py @@ -0,0 +1,175 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Library to run HHblits from Python.""" +import glob +import logging +import os +import subprocess +from typing import Any, Mapping, Optional, Sequence + +from openfold.data.tools import utils + + +_HHBLITS_DEFAULT_P = 20 +_HHBLITS_DEFAULT_Z = 500 + + +class HHBlits: + """Python wrapper of the HHblits binary.""" + + def __init__( + self, + *, + binary_path: str, + databases: Sequence[str], + n_cpu: int = 4, + n_iter: int = 3, + e_value: float = 0.001, + maxseq: int = 1_000_000, + realign_max: int = 100_000, + maxfilt: int = 100_000, + min_prefilter_hits: int = 1000, + all_seqs: bool = False, + alt: Optional[int] = None, + p: int = _HHBLITS_DEFAULT_P, + z: int = _HHBLITS_DEFAULT_Z, + ): + """Initializes the Python HHblits wrapper. + + Args: + binary_path: The path to the HHblits executable. + databases: A sequence of HHblits database paths. This should be the + common prefix for the database files (i.e. up to but not including + _hhm.ffindex etc.) + n_cpu: The number of CPUs to give HHblits. + n_iter: The number of HHblits iterations. + e_value: The E-value, see HHblits docs for more details. + maxseq: The maximum number of rows in an input alignment. Note that this + parameter is only supported in HHBlits version 3.1 and higher. + realign_max: Max number of HMM-HMM hits to realign. HHblits default: 500. + maxfilt: Max number of hits allowed to pass the 2nd prefilter. + HHblits default: 20000. + min_prefilter_hits: Min number of hits to pass prefilter. + HHblits default: 100. + all_seqs: Return all sequences in the MSA / Do not filter the result MSA. + HHblits default: False. + alt: Show up to this many alternative alignments. + p: Minimum Prob for a hit to be included in the output hhr file. + HHblits default: 20. + z: Hard cap on number of hits reported in the hhr file. + HHblits default: 500. NB: The relevant HHblits flag is -Z not -z. + + Raises: + RuntimeError: If HHblits binary not found within the path. + """ + self.binary_path = binary_path + self.databases = databases + + for database_path in self.databases: + if not glob.glob(database_path + "_*"): + logging.error( + "Could not find HHBlits database %s", database_path + ) + raise ValueError( + f"Could not find HHBlits database {database_path}" + ) + + self.n_cpu = n_cpu + self.n_iter = n_iter + self.e_value = e_value + self.maxseq = maxseq + self.realign_max = realign_max + self.maxfilt = maxfilt + self.min_prefilter_hits = min_prefilter_hits + self.all_seqs = all_seqs + self.alt = alt + self.p = p + self.z = z + + def query(self, input_fasta_path: str) -> Mapping[str, Any]: + """Queries the database using HHblits.""" + with utils.tmpdir_manager(base_dir="/tmp") as query_tmp_dir: + a3m_path = os.path.join(query_tmp_dir, "output.a3m") + + db_cmd = [] + for db_path in self.databases: + db_cmd.append("-d") + db_cmd.append(db_path) + cmd = [ + self.binary_path, + "-i", + input_fasta_path, + "-cpu", + str(self.n_cpu), + "-oa3m", + a3m_path, + "-o", + "/dev/null", + "-n", + str(self.n_iter), + "-e", + str(self.e_value), + "-maxseq", + str(self.maxseq), + "-realign_max", + str(self.realign_max), + "-maxfilt", + str(self.maxfilt), + "-min_prefilter_hits", + str(self.min_prefilter_hits), + ] + if self.all_seqs: + cmd += ["-all"] + if self.alt: + cmd += ["-alt", str(self.alt)] + if self.p != _HHBLITS_DEFAULT_P: + cmd += ["-p", str(self.p)] + if self.z != _HHBLITS_DEFAULT_Z: + cmd += ["-Z", str(self.z)] + cmd += db_cmd + + logging.info('Launching subprocess "%s"', " ".join(cmd)) + process = subprocess.Popen( + cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE + ) + + with utils.timing("HHblits query"): + stdout, stderr = process.communicate() + retcode = process.wait() + + if retcode: + # Logs have a 15k character limit, so log HHblits error line by line. + logging.error("HHblits failed. HHblits stderr begin:") + for error_line in stderr.decode("utf-8").splitlines(): + if error_line.strip(): + logging.error(error_line.strip()) + logging.error("HHblits stderr end") + raise RuntimeError( + "HHblits failed\nstdout:\n%s\n\nstderr:\n%s\n" + % (stdout.decode("utf-8"), stderr[:500_000].decode("utf-8")) + ) + + with open(a3m_path) as f: + a3m = f.read() + + raw_output = dict( + a3m=a3m, + output=stdout, + stderr=stderr, + n_iter=self.n_iter, + e_value=self.e_value, + ) + return raw_output diff --git a/openfold/data/tools/hhsearch.py b/openfold/data/tools/hhsearch.py new file mode 100644 index 0000000..d62e3b4 --- /dev/null +++ b/openfold/data/tools/hhsearch.py @@ -0,0 +1,106 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Library to run HHsearch from Python.""" +import glob +import logging +import os +import subprocess +from typing import Sequence + +from openfold.data.tools import utils + + +class HHSearch: + """Python wrapper of the HHsearch binary.""" + + def __init__( + self, + *, + binary_path: str, + databases: Sequence[str], + n_cpu: int = 2, + maxseq: int = 1_000_000, + ): + """Initializes the Python HHsearch wrapper. + + Args: + binary_path: The path to the HHsearch executable. + databases: A sequence of HHsearch database paths. This should be the + common prefix for the database files (i.e. up to but not including + _hhm.ffindex etc.) + n_cpu: The number of CPUs to use + maxseq: The maximum number of rows in an input alignment. Note that this + parameter is only supported in HHBlits version 3.1 and higher. + + Raises: + RuntimeError: If HHsearch binary not found within the path. + """ + self.binary_path = binary_path + self.databases = databases + self.n_cpu = n_cpu + self.maxseq = maxseq + + for database_path in self.databases: + if not glob.glob(database_path + "_*"): + logging.error( + "Could not find HHsearch database %s", database_path + ) + raise ValueError( + f"Could not find HHsearch database {database_path}" + ) + + def query(self, a3m: str) -> str: + """Queries the database using HHsearch using a given a3m.""" + with utils.tmpdir_manager(base_dir="/tmp") as query_tmp_dir: + input_path = os.path.join(query_tmp_dir, "query.a3m") + hhr_path = os.path.join(query_tmp_dir, "output.hhr") + with open(input_path, "w") as f: + f.write(a3m) + + db_cmd = [] + for db_path in self.databases: + db_cmd.append("-d") + db_cmd.append(db_path) + cmd = [ + self.binary_path, + "-i", + input_path, + "-o", + hhr_path, + "-maxseq", + str(self.maxseq), + "-cpu", + str(self.n_cpu), + ] + db_cmd + + logging.info('Launching subprocess "%s"', " ".join(cmd)) + process = subprocess.Popen( + cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE + ) + with utils.timing("HHsearch query"): + stdout, stderr = process.communicate() + retcode = process.wait() + + if retcode: + # Stderr is truncated to prevent proto size errors in Beam. + raise RuntimeError( + "HHSearch failed:\nstdout:\n%s\n\nstderr:\n%s\n" + % (stdout.decode("utf-8"), stderr[:100_000].decode("utf-8")) + ) + + with open(hhr_path) as f: + hhr = f.read() + return hhr diff --git a/openfold/data/tools/jackhmmer.py b/openfold/data/tools/jackhmmer.py new file mode 100644 index 0000000..fca93ed --- /dev/null +++ b/openfold/data/tools/jackhmmer.py @@ -0,0 +1,228 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Library to run Jackhmmer from Python.""" + +from concurrent import futures +import glob +import logging +import os +import subprocess +from typing import Any, Callable, Mapping, Optional, Sequence +from urllib import request + +from openfold.data.tools import utils + + +class Jackhmmer: + """Python wrapper of the Jackhmmer binary.""" + + def __init__( + self, + *, + binary_path: str, + database_path: str, + n_cpu: int = 8, + n_iter: int = 1, + e_value: float = 0.0001, + z_value: Optional[int] = None, + get_tblout: bool = False, + filter_f1: float = 0.0005, + filter_f2: float = 0.00005, + filter_f3: float = 0.0000005, + incdom_e: Optional[float] = None, + dom_e: Optional[float] = None, + num_streamed_chunks: Optional[int] = None, + streaming_callback: Optional[Callable[[int], None]] = None, + ): + """Initializes the Python Jackhmmer wrapper. + + Args: + binary_path: The path to the jackhmmer executable. + database_path: The path to the jackhmmer database (FASTA format). + n_cpu: The number of CPUs to give Jackhmmer. + n_iter: The number of Jackhmmer iterations. + e_value: The E-value, see Jackhmmer docs for more details. + z_value: The Z-value, see Jackhmmer docs for more details. + get_tblout: Whether to save tblout string. + filter_f1: MSV and biased composition pre-filter, set to >1.0 to turn off. + filter_f2: Viterbi pre-filter, set to >1.0 to turn off. + filter_f3: Forward pre-filter, set to >1.0 to turn off. + incdom_e: Domain e-value criteria for inclusion of domains in MSA/next + round. + dom_e: Domain e-value criteria for inclusion in tblout. + num_streamed_chunks: Number of database chunks to stream over. + streaming_callback: Callback function run after each chunk iteration with + the iteration number as argument. + """ + self.binary_path = binary_path + self.database_path = database_path + self.num_streamed_chunks = num_streamed_chunks + + if ( + not os.path.exists(self.database_path) + and num_streamed_chunks is None + ): + logging.error("Could not find Jackhmmer database %s", database_path) + raise ValueError( + f"Could not find Jackhmmer database {database_path}" + ) + + self.n_cpu = n_cpu + self.n_iter = n_iter + self.e_value = e_value + self.z_value = z_value + self.filter_f1 = filter_f1 + self.filter_f2 = filter_f2 + self.filter_f3 = filter_f3 + self.incdom_e = incdom_e + self.dom_e = dom_e + self.get_tblout = get_tblout + self.streaming_callback = streaming_callback + + def _query_chunk( + self, input_fasta_path: str, database_path: str + ) -> Mapping[str, Any]: + """Queries the database chunk using Jackhmmer.""" + with utils.tmpdir_manager(base_dir="/tmp") as query_tmp_dir: + sto_path = os.path.join(query_tmp_dir, "output.sto") + + # The F1/F2/F3 are the expected proportion to pass each of the filtering + # stages (which get progressively more expensive), reducing these + # speeds up the pipeline at the expensive of sensitivity. They are + # currently set very low to make querying Mgnify run in a reasonable + # amount of time. + cmd_flags = [ + # Don't pollute stdout with Jackhmmer output. + "-o", + "/dev/null", + "-A", + sto_path, + "--noali", + "--F1", + str(self.filter_f1), + "--F2", + str(self.filter_f2), + "--F3", + str(self.filter_f3), + "--incE", + str(self.e_value), + # Report only sequences with E-values <= x in per-sequence output. + "-E", + str(self.e_value), + "--cpu", + str(self.n_cpu), + "-N", + str(self.n_iter), + ] + if self.get_tblout: + tblout_path = os.path.join(query_tmp_dir, "tblout.txt") + cmd_flags.extend(["--tblout", tblout_path]) + + if self.z_value: + cmd_flags.extend(["-Z", str(self.z_value)]) + + if self.dom_e is not None: + cmd_flags.extend(["--domE", str(self.dom_e)]) + + if self.incdom_e is not None: + cmd_flags.extend(["--incdomE", str(self.incdom_e)]) + + cmd = ( + [self.binary_path] + + cmd_flags + + [input_fasta_path, database_path] + ) + + logging.info('Launching subprocess "%s"', " ".join(cmd)) + process = subprocess.Popen( + cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE + ) + with utils.timing( + f"Jackhmmer ({os.path.basename(database_path)}) query" + ): + _, stderr = process.communicate() + retcode = process.wait() + + if retcode: + raise RuntimeError( + "Jackhmmer failed\nstderr:\n%s\n" % stderr.decode("utf-8") + ) + + # Get e-values for each target name + tbl = "" + if self.get_tblout: + with open(tblout_path) as f: + tbl = f.read() + + with open(sto_path) as f: + sto = f.read() + + raw_output = dict( + sto=sto, + tbl=tbl, + stderr=stderr, + n_iter=self.n_iter, + e_value=self.e_value, + ) + + return raw_output + + def query(self, input_fasta_path: str) -> Sequence[Mapping[str, Any]]: + """Queries the database using Jackhmmer.""" + if self.num_streamed_chunks is None: + return [self._query_chunk(input_fasta_path, self.database_path)] + + db_basename = os.path.basename(self.database_path) + db_remote_chunk = lambda db_idx: f"{self.database_path}.{db_idx}" + db_local_chunk = lambda db_idx: f"/tmp/ramdisk/{db_basename}.{db_idx}" + + # Remove existing files to prevent OOM + for f in glob.glob(db_local_chunk("[0-9]*")): + try: + os.remove(f) + except OSError: + print(f"OSError while deleting {f}") + + # Download the (i+1)-th chunk while Jackhmmer is running on the i-th chunk + with futures.ThreadPoolExecutor(max_workers=2) as executor: + chunked_output = [] + for i in range(1, self.num_streamed_chunks + 1): + # Copy the chunk locally + if i == 1: + future = executor.submit( + request.urlretrieve, + db_remote_chunk(i), + db_local_chunk(i), + ) + if i < self.num_streamed_chunks: + next_future = executor.submit( + request.urlretrieve, + db_remote_chunk(i + 1), + db_local_chunk(i + 1), + ) + + # Run Jackhmmer with the chunk + future.result() + chunked_output.append( + self._query_chunk(input_fasta_path, db_local_chunk(i)) + ) + + # Remove the local copy of the chunk + os.remove(db_local_chunk(i)) + future = next_future + if self.streaming_callback: + self.streaming_callback(i) + return chunked_output diff --git a/openfold/data/tools/kalign.py b/openfold/data/tools/kalign.py new file mode 100644 index 0000000..5306f86 --- /dev/null +++ b/openfold/data/tools/kalign.py @@ -0,0 +1,115 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""A Python wrapper for Kalign.""" +import os +import subprocess +from typing import Sequence + +from absl import logging + +from openfold.data.tools import utils + + +def _to_a3m(sequences: Sequence[str]) -> str: + """Converts sequences to an a3m file.""" + names = ["sequence %d" % i for i in range(1, len(sequences) + 1)] + a3m = [] + for sequence, name in zip(sequences, names): + a3m.append(u">" + name + u"\n") + a3m.append(sequence + u"\n") + return "".join(a3m) + + +class Kalign: + """Python wrapper of the Kalign binary.""" + + def __init__(self, *, binary_path: str): + """Initializes the Python Kalign wrapper. + + Args: + binary_path: The path to the Kalign binary. + + Raises: + RuntimeError: If Kalign binary not found within the path. + """ + self.binary_path = binary_path + + def align(self, sequences: Sequence[str]) -> str: + """Aligns the sequences and returns the alignment in A3M string. + + Args: + sequences: A list of query sequence strings. The sequences have to be at + least 6 residues long (Kalign requires this). Note that the order in + which you give the sequences might alter the output slightly as + different alignment tree might get constructed. + + Returns: + A string with the alignment in a3m format. + + Raises: + RuntimeError: If Kalign fails. + ValueError: If any of the sequences is less than 6 residues long. + """ + logging.info("Aligning %d sequences", len(sequences)) + + for s in sequences: + if len(s) < 6: + raise ValueError( + "Kalign requires all sequences to be at least 6 " + "residues long. Got %s (%d residues)." % (s, len(s)) + ) + + with utils.tmpdir_manager(base_dir="/tmp") as query_tmp_dir: + input_fasta_path = os.path.join(query_tmp_dir, "input.fasta") + output_a3m_path = os.path.join(query_tmp_dir, "output.a3m") + + with open(input_fasta_path, "w") as f: + f.write(_to_a3m(sequences)) + + cmd = [ + self.binary_path, + "-i", + input_fasta_path, + "-o", + output_a3m_path, + "-format", + "fasta", + ] + + logging.info('Launching subprocess "%s"', " ".join(cmd)) + process = subprocess.Popen( + cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE + ) + + with utils.timing("Kalign query"): + stdout, stderr = process.communicate() + retcode = process.wait() + logging.info( + "Kalign stdout:\n%s\n\nstderr:\n%s\n", + stdout.decode("utf-8"), + stderr.decode("utf-8"), + ) + + if retcode: + raise RuntimeError( + "Kalign failed\nstdout:\n%s\n\nstderr:\n%s\n" + % (stdout.decode("utf-8"), stderr.decode("utf-8")) + ) + + with open(output_a3m_path) as f: + a3m = f.read() + + return a3m diff --git a/openfold/data/tools/utils.py b/openfold/data/tools/utils.py new file mode 100644 index 0000000..c9e8684 --- /dev/null +++ b/openfold/data/tools/utils.py @@ -0,0 +1,48 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Common utilities for data pipeline tools.""" +import contextlib +import datetime +import logging +import shutil +import tempfile +import time +from typing import Optional + + +@contextlib.contextmanager +def tmpdir_manager(base_dir: Optional[str] = None): + """Context manager that deletes a temporary directory on exit.""" + tmpdir = tempfile.mkdtemp(dir=base_dir) + try: + yield tmpdir + finally: + shutil.rmtree(tmpdir, ignore_errors=True) + + +@contextlib.contextmanager +def timing(msg: str): + logging.info("Started %s", msg) + tic = time.perf_counter() + yield + toc = time.perf_counter() + logging.info("Finished %s in %.3f seconds", msg, toc - tic) + + +def to_date(s: str): + return datetime.datetime( + year=int(s[:4]), month=int(s[5:7]), day=int(s[8:10]) + ) diff --git a/openfold/np/__init__.py b/openfold/np/__init__.py new file mode 100644 index 0000000..25d1a5b --- /dev/null +++ b/openfold/np/__init__.py @@ -0,0 +1,16 @@ +import os +import glob +import importlib as importlib + +_files = glob.glob(os.path.join(os.path.dirname(__file__), "*.py")) +__all__ = [ + os.path.basename(f)[:-3] + for f in _files + if os.path.isfile(f) and not f.endswith("__init__.py") +] +_modules = [(m, importlib.import_module("." + m, __name__)) for m in __all__] +for _m in _modules: + globals()[_m[0]] = _m[1] + +# Avoid needlessly cluttering the global namespace +del _files, _m, _modules diff --git a/openfold/np/protein.py b/openfold/np/protein.py new file mode 100644 index 0000000..36dcad4 --- /dev/null +++ b/openfold/np/protein.py @@ -0,0 +1,441 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Protein data type.""" +import dataclasses +import io +from typing import Any, Sequence, Mapping, Optional +import re +import string + +from openfold.np import residue_constants +from Bio import PDB +import numpy as np + + +FeatureDict = Mapping[str, np.ndarray] +ModelOutput = Mapping[str, Any] # Is a nested dict. +PICO_TO_ANGSTROM = 0.01 + +@dataclasses.dataclass(frozen=True) +class Protein: + """Protein structure representation.""" + + # Cartesian coordinates of atoms in angstroms. The atom types correspond to + # residue_constants.atom_types, i.e. the first three are N, CA, CB. + atom_positions: np.ndarray # [num_res, num_atom_type, 3] + + # Amino-acid type for each residue represented as an integer between 0 and + # 20, where 20 is 'X'. + aatype: np.ndarray # [num_res] + + # Binary float mask to indicate presence of a particular atom. 1.0 if an atom + # is present and 0.0 if not. This should be used for loss masking. + atom_mask: np.ndarray # [num_res, num_atom_type] + + # Residue index as used in PDB. It is not necessarily continuous or 0-indexed. + residue_index: np.ndarray # [num_res] + + # B-factors, or temperature factors, of each residue (in sq. angstroms units), + # representing the displacement of the residue from its ground truth mean + # value. + b_factors: np.ndarray # [num_res, num_atom_type] + + # Chain indices for multi-chain predictions + chain_index: Optional[np.ndarray] = None + + # Optional remark about the protein. Included as a comment in output PDB + # files + remark: Optional[str] = None + + # Templates used to generate this protein (prediction-only) + parents: Optional[Sequence[str]] = None + + # Chain corresponding to each parent + parents_chain_index: Optional[Sequence[int]] = None + + +def from_pdb_string(pdb_str: str, chain_id: Optional[str] = None) -> Protein: + """Takes a PDB string and constructs a Protein object. + + WARNING: All non-standard residue types will be converted into UNK. All + non-standard atoms will be ignored. + + Args: + pdb_str: The contents of the pdb file + chain_id: If None, then the pdb file must contain a single chain (which + will be parsed). If chain_id is specified (e.g. A), then only that chain + is parsed. + + Returns: + A new `Protein` parsed from the pdb contents. + """ + pdb_fh = pdb_str + parser = PDB.PDBParser(QUIET=True) + structure = parser.get_structure("none", pdb_fh) + models = list(structure.get_models()) + if len(models) != 1: + raise ValueError( + f"Only single model PDBs are supported. Found {len(models)} models." + ) + model = models[0] + + atom_positions = [] + aatype = [] + atom_mask = [] + residue_index = [] + chain_ids = [] + b_factors = [] + + for chain in model: + if(chain_id is not None and chain.id != chain_id): + continue + for res in chain: + if res.id[2] != " ": + raise ValueError( + f"PDB contains an insertion code at chain {chain.id} and residue " + f"index {res.id[1]}. These are not supported." + ) + res_shortname = residue_constants.restype_3to1.get(res.resname, "X") + restype_idx = residue_constants.restype_order.get( + res_shortname, residue_constants.restype_num + ) + pos = np.zeros((residue_constants.atom_type_num, 3)) + mask = np.zeros((residue_constants.atom_type_num,)) + res_b_factors = np.zeros((residue_constants.atom_type_num,)) + for atom in res: + if atom.name not in residue_constants.atom_types: + continue + pos[residue_constants.atom_order[atom.name]] = atom.coord + mask[residue_constants.atom_order[atom.name]] = 1.0 + res_b_factors[ + residue_constants.atom_order[atom.name] + ] = atom.bfactor + if np.sum(mask) < 0.5: + # If no known atom positions are reported for the residue then skip it. + continue + aatype.append(restype_idx) + atom_positions.append(pos) + atom_mask.append(mask) + residue_index.append(res.id[1]) + chain_ids.append(chain.id) + b_factors.append(res_b_factors) + + parents = None + parents_chain_index = None + if("PARENT" in pdb_str): + parents = [] + parents_chain_index = [] + chain_id = 0 + for l in pdb_str.split("\n"): + if("PARENT" in l): + if(not "N/A" in l): + parent_names = l.split()[1:] + parents.extend(parent_names) + parents_chain_index.extend([ + chain_id for _ in parent_names + ]) + chain_id += 1 + + unique_chain_ids = np.unique(chain_ids) + chain_id_mapping = {cid: n for n, cid in enumerate(string.ascii_uppercase)} + chain_index = np.array([chain_id_mapping[cid] for cid in chain_ids]) + + return Protein( + atom_positions=np.array(atom_positions), + atom_mask=np.array(atom_mask), + aatype=np.array(aatype), + residue_index=np.array(residue_index), + chain_index=chain_index, + b_factors=np.array(b_factors), + parents=parents, + parents_chain_index=parents_chain_index, + ) + + +def from_proteinnet_string(proteinnet_str: str) -> Protein: + tag_re = r'(\[[A-Z]+\]\n)' + tags = [ + tag.strip() for tag in re.split(tag_re, proteinnet_str) if len(tag) > 0 + ] + groups = zip(tags[0::2], [l.split('\n') for l in tags[1::2]]) + + atoms = ['N', 'CA', 'C'] + aatype = None + atom_positions = None + atom_mask = None + for g in groups: + if("[PRIMARY]" == g[0]): + seq = g[1][0].strip() + for i in range(len(seq)): + if(seq[i] not in residue_constants.restypes): + seq[i] = 'X' + aatype = np.array([ + residue_constants.restype_order.get( + res_symbol, residue_constants.restype_num + ) for res_symbol in seq + ]) + elif("[TERTIARY]" == g[0]): + tertiary = [] + for axis in range(3): + tertiary.append(list(map(float, g[1][axis].split()))) + tertiary_np = np.array(tertiary) + atom_positions = np.zeros( + (len(tertiary[0])//3, residue_constants.atom_type_num, 3) + ).astype(np.float32) + for i, atom in enumerate(atoms): + atom_positions[:, residue_constants.atom_order[atom], :] = ( + np.transpose(tertiary_np[:, i::3]) + ) + atom_positions *= PICO_TO_ANGSTROM + elif("[MASK]" == g[0]): + mask = np.array(list(map({'-': 0, '+': 1}.get, g[1][0].strip()))) + atom_mask = np.zeros( + (len(mask), residue_constants.atom_type_num,) + ).astype(np.float32) + for i, atom in enumerate(atoms): + atom_mask[:, residue_constants.atom_order[atom]] = 1 + atom_mask *= mask[..., None] + + return Protein( + atom_positions=atom_positions, + atom_mask=atom_mask, + aatype=aatype, + residue_index=np.arange(len(aatype)), + b_factors=None, + ) + + +def get_pdb_headers(prot: Protein, chain_id: int = 0) -> Sequence[str]: + pdb_headers = [] + + remark = prot.remark + if(remark is not None): + pdb_headers.append(f"REMARK {remark}") + + parents = prot.parents + parents_chain_index = prot.parents_chain_index + if(parents_chain_index is not None): + parents = [ + p for i, p in zip(parents_chain_index, parents) if i == chain_id + ] + + if(parents is None or len(parents) == 0): + parents = ["N/A"] + + pdb_headers.append(f"PARENT {' '.join(parents)}") + + return pdb_headers + + +def add_pdb_headers(prot: Protein, pdb_str: str) -> str: + """ Add pdb headers to an existing PDB string. Useful during multi-chain + recycling + """ + out_pdb_lines = [] + lines = pdb_str.split('\n') + + remark = prot.remark + if(remark is not None): + out_pdb_lines.append(f"REMARK {remark}") + + parents_per_chain = None + if(prot.parents is not None and len(prot.parents) > 0): + parents_per_chain = [] + if(prot.parents_chain_index is not None): + cur_chain = prot.parents_chain_index[0] + parent_dict = {} + for p, i in zip(prot.parents, prot.parents_chain_index): + parent_dict.setdefault(str(i), []) + parent_dict[str(i)].append(p) + + max_idx = max([int(chain_idx) for chain_idx in parent_dict]) + for i in range(max_idx + 1): + chain_parents = parent_dict.get(str(i), ["N/A"]) + parents_per_chain.append(chain_parents) + else: + parents_per_chain.append(prot.parents) + else: + parents_per_chain = [["N/A"]] + + make_parent_line = lambda p: f"PARENT {' '.join(p)}" + + out_pdb_lines.append(make_parent_line(parents_per_chain[0])) + + chain_counter = 0 + for i, l in enumerate(lines): + if("PARENT" not in l and "REMARK" not in l): + out_pdb_lines.append(l) + if("TER" in l and not "END" in lines[i + 1]): + chain_counter += 1 + if(not chain_counter >= len(parents_per_chain)): + chain_parents = parents_per_chain[chain_counter] + else: + chain_parents = ["N/A"] + + out_pdb_lines.append(make_parent_line(chain_parents)) + + return '\n'.join(out_pdb_lines) + + +def to_pdb(prot: Protein) -> str: + """Converts a `Protein` instance to a PDB string. + + Args: + prot: The protein to convert to PDB. + + Returns: + PDB string. + """ + restypes = residue_constants.restypes + ["X"] + res_1to3 = lambda r: residue_constants.restype_1to3.get(restypes[r], "UNK") + atom_types = residue_constants.atom_types + + pdb_lines = [] + + atom_mask = prot.atom_mask + aatype = prot.aatype + atom_positions = prot.atom_positions + residue_index = prot.residue_index.astype(np.int32) + b_factors = prot.b_factors + chain_index = prot.chain_index + + if np.any(aatype > residue_constants.restype_num): + raise ValueError("Invalid aatypes.") + + headers = get_pdb_headers(prot) + if(len(headers) > 0): + pdb_lines.extend(headers) + + n = aatype.shape[0] + atom_index = 1 + prev_chain_index = 0 + chain_tags = string.ascii_uppercase + # Add all atom sites. + for i in range(n): + res_name_3 = res_1to3(aatype[i]) + for atom_name, pos, mask, b_factor in zip( + atom_types, atom_positions[i], atom_mask[i], b_factors[i] + ): + if mask < 0.5: + chain_tag = "A" + if(chain_index is not None): + chain_tag = chain_tags[chain_index[i]] + continue + + record_type = "ATOM" + name = atom_name if len(atom_name) == 4 else f" {atom_name}" + alt_loc = "" + insertion_code = "" + occupancy = 1.00 + element = atom_name[ + 0 + ] # Protein supports only C, N, O, S, this works. + charge = "" + + chain_tag = "A" + if(chain_index is not None): + chain_tag = chain_tags[chain_index[i]] + + # PDB is a columnar format, every space matters here! + atom_line = ( + f"{record_type:<6}{atom_index:>5} {name:<4}{alt_loc:>1}" + f"{res_name_3:>3} {chain_tag:>1}" + f"{residue_index[i]:>4}{insertion_code:>1} " + f"{pos[0]:>8.3f}{pos[1]:>8.3f}{pos[2]:>8.3f}" + f"{occupancy:>6.2f}{b_factor:>6.2f} " + f"{element:>2}{charge:>2}" + ) + pdb_lines.append(atom_line) + atom_index += 1 + + should_terminate = (i == n - 1) + if(chain_index is not None): + if(i != n - 1 and chain_index[i + 1] != prev_chain_index): + should_terminate = True + prev_chain_index = chain_index[i + 1] + + if(should_terminate): + # Close the chain. + chain_end = "TER" + chain_termination_line = ( + f"{chain_end:<6}{atom_index:>5} " + f"{res_1to3(aatype[i]):>3} " + f"{chain_tag:>1}{residue_index[i]:>4}" + ) + pdb_lines.append(chain_termination_line) + atom_index += 1 + + if(i != n - 1): + # "prev" is a misnomer here. This happens at the beginning of + # each new chain. + pdb_lines.extend(get_pdb_headers(prot, prev_chain_index)) + + pdb_lines.append("END") + pdb_lines.append("") + return "\n".join(pdb_lines) + + +def ideal_atom_mask(prot: Protein) -> np.ndarray: + """Computes an ideal atom mask. + + `Protein.atom_mask` typically is defined according to the atoms that are + reported in the PDB. This function computes a mask according to heavy atoms + that should be present in the given sequence of amino acids. + + Args: + prot: `Protein` whose fields are `numpy.ndarray` objects. + + Returns: + An ideal atom mask. + """ + return residue_constants.STANDARD_ATOM_MASK[prot.aatype] + + +def from_prediction( + features: FeatureDict, + result: ModelOutput, + b_factors: Optional[np.ndarray] = None, + chain_index: Optional[np.ndarray] = None, + remark: Optional[str] = None, + parents: Optional[Sequence[str]] = None, + parents_chain_index: Optional[Sequence[int]] = None +) -> Protein: + """Assembles a protein from a prediction. + + Args: + features: Dictionary holding model inputs. + result: Dictionary holding model outputs. + b_factors: (Optional) B-factors to use for the protein. + chain_index: (Optional) Chain indices for multi-chain predictions + remark: (Optional) Remark about the prediction + parents: (Optional) List of template names + Returns: + A protein instance. + """ + if b_factors is None: + b_factors = np.zeros_like(result["final_atom_mask"]) + + return Protein( + aatype=features["aatype"], + atom_positions=result["final_atom_positions"], + atom_mask=result["final_atom_mask"], + residue_index=features["residue_index"] + 1, + b_factors=b_factors, + chain_index=chain_index, + remark=remark, + parents=parents, + parents_chain_index=parents_chain_index, + ) diff --git a/openfold/np/relax/__init__.py b/openfold/np/relax/__init__.py new file mode 100644 index 0000000..25d1a5b --- /dev/null +++ b/openfold/np/relax/__init__.py @@ -0,0 +1,16 @@ +import os +import glob +import importlib as importlib + +_files = glob.glob(os.path.join(os.path.dirname(__file__), "*.py")) +__all__ = [ + os.path.basename(f)[:-3] + for f in _files + if os.path.isfile(f) and not f.endswith("__init__.py") +] +_modules = [(m, importlib.import_module("." + m, __name__)) for m in __all__] +for _m in _modules: + globals()[_m[0]] = _m[1] + +# Avoid needlessly cluttering the global namespace +del _files, _m, _modules diff --git a/openfold/np/relax/amber_minimize.py b/openfold/np/relax/amber_minimize.py new file mode 100644 index 0000000..a832757 --- /dev/null +++ b/openfold/np/relax/amber_minimize.py @@ -0,0 +1,625 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Restrained Amber Minimization of a structure.""" + +import io +import time +from typing import Collection, Optional, Sequence + +from absl import logging +from openfold.np import ( + protein, + residue_constants, +) +import openfold.utils.loss as loss +from openfold.np.relax import cleanup, utils +import ml_collections +import numpy as np +from simtk import openmm +from simtk import unit +from simtk.openmm import app as openmm_app +from simtk.openmm.app.internal.pdbstructure import PdbStructure + +ENERGY = unit.kilocalories_per_mole +LENGTH = unit.angstroms + + +def will_restrain(atom: openmm_app.Atom, rset: str) -> bool: + """Returns True if the atom will be restrained by the given restraint set.""" + + if rset == "non_hydrogen": + return atom.element.name != "hydrogen" + elif rset == "c_alpha": + return atom.name == "CA" + + +def _add_restraints( + system: openmm.System, + reference_pdb: openmm_app.PDBFile, + stiffness: unit.Unit, + rset: str, + exclude_residues: Sequence[int], +): + """Adds a harmonic potential that restrains the system to a structure.""" + assert rset in ["non_hydrogen", "c_alpha"] + + force = openmm.CustomExternalForce( + "0.5 * k * ((x-x0)^2 + (y-y0)^2 + (z-z0)^2)" + ) + force.addGlobalParameter("k", stiffness) + for p in ["x0", "y0", "z0"]: + force.addPerParticleParameter(p) + + for i, atom in enumerate(reference_pdb.topology.atoms()): + if atom.residue.index in exclude_residues: + continue + if will_restrain(atom, rset): + force.addParticle(i, reference_pdb.positions[i]) + logging.info( + "Restraining %d / %d particles.", + force.getNumParticles(), + system.getNumParticles(), + ) + system.addForce(force) + + +def _openmm_minimize( + pdb_str: str, + max_iterations: int, + tolerance: unit.Unit, + stiffness: unit.Unit, + restraint_set: str, + exclude_residues: Sequence[int], + use_gpu: bool, +): + """Minimize energy via openmm.""" + + pdb_file = io.StringIO(pdb_str) + pdb = openmm_app.PDBFile(pdb_file) + + force_field = openmm_app.ForceField("amber99sb.xml") + constraints = openmm_app.HBonds + system = force_field.createSystem(pdb.topology, constraints=constraints) + if stiffness > 0 * ENERGY / (LENGTH ** 2): + _add_restraints(system, pdb, stiffness, restraint_set, exclude_residues) + + integrator = openmm.LangevinIntegrator(0, 0.01, 0.0) + platform = openmm.Platform.getPlatformByName("CUDA" if use_gpu else "CPU") + simulation = openmm_app.Simulation( + pdb.topology, system, integrator, platform + ) + simulation.context.setPositions(pdb.positions) + + ret = {} + state = simulation.context.getState(getEnergy=True, getPositions=True) + ret["einit"] = state.getPotentialEnergy().value_in_unit(ENERGY) + ret["posinit"] = state.getPositions(asNumpy=True).value_in_unit(LENGTH) + simulation.minimizeEnergy(maxIterations=max_iterations, tolerance=tolerance) + state = simulation.context.getState(getEnergy=True, getPositions=True) + ret["efinal"] = state.getPotentialEnergy().value_in_unit(ENERGY) + ret["pos"] = state.getPositions(asNumpy=True).value_in_unit(LENGTH) + ret["min_pdb"] = _get_pdb_string(simulation.topology, state.getPositions()) + return ret + + +def _get_pdb_string(topology: openmm_app.Topology, positions: unit.Quantity): + """Returns a pdb string provided OpenMM topology and positions.""" + with io.StringIO() as f: + openmm_app.PDBFile.writeFile(topology, positions, f) + return f.getvalue() + + +def _check_cleaned_atoms(pdb_cleaned_string: str, pdb_ref_string: str): + """Checks that no atom positions have been altered by cleaning.""" + cleaned = openmm_app.PDBFile(io.StringIO(pdb_cleaned_string)) + reference = openmm_app.PDBFile(io.StringIO(pdb_ref_string)) + + cl_xyz = np.array(cleaned.getPositions().value_in_unit(LENGTH)) + ref_xyz = np.array(reference.getPositions().value_in_unit(LENGTH)) + + for ref_res, cl_res in zip( + reference.topology.residues(), cleaned.topology.residues() + ): + assert ref_res.name == cl_res.name + for rat in ref_res.atoms(): + for cat in cl_res.atoms(): + if cat.name == rat.name: + if not np.array_equal( + cl_xyz[cat.index], ref_xyz[rat.index] + ): + raise ValueError( + f"Coordinates of cleaned atom {cat} do not match " + f"coordinates of reference atom {rat}." + ) + + +def _check_residues_are_well_defined(prot: protein.Protein): + """Checks that all residues contain non-empty atom sets.""" + if (prot.atom_mask.sum(axis=-1) == 0).any(): + raise ValueError( + "Amber minimization can only be performed on proteins with" + " well-defined residues. This protein contains at least" + " one residue with no atoms." + ) + + +def _check_atom_mask_is_ideal(prot): + """Sanity-check the atom mask is ideal, up to a possible OXT.""" + atom_mask = prot.atom_mask + ideal_atom_mask = protein.ideal_atom_mask(prot) + utils.assert_equal_nonterminal_atom_types(atom_mask, ideal_atom_mask) + + +def clean_protein(prot: protein.Protein, checks: bool = True): + """Adds missing atoms to Protein instance. + + Args: + prot: A `protein.Protein` instance. + checks: A `bool` specifying whether to add additional checks to the cleaning + process. + + Returns: + pdb_string: A string of the cleaned protein. + """ + _check_atom_mask_is_ideal(prot) + + # Clean pdb. + prot_pdb_string = protein.to_pdb(prot) + pdb_file = io.StringIO(prot_pdb_string) + alterations_info = {} + fixed_pdb = cleanup.fix_pdb(pdb_file, alterations_info) + fixed_pdb_file = io.StringIO(fixed_pdb) + pdb_structure = PdbStructure(fixed_pdb_file) + cleanup.clean_structure(pdb_structure, alterations_info) + + logging.info("alterations info: %s", alterations_info) + + # Write pdb file of cleaned structure. + as_file = openmm_app.PDBFile(pdb_structure) + pdb_string = _get_pdb_string(as_file.getTopology(), as_file.getPositions()) + if checks: + _check_cleaned_atoms(pdb_string, prot_pdb_string) + + headers = protein.get_pdb_headers(prot) + if(len(headers) > 0): + pdb_string = '\n'.join(['\n'.join(headers), pdb_string]) + + return pdb_string + + +def make_atom14_positions(prot): + """Constructs denser atom positions (14 dimensions instead of 37).""" + restype_atom14_to_atom37 = [] # mapping (restype, atom14) --> atom37 + restype_atom37_to_atom14 = [] # mapping (restype, atom37) --> atom14 + restype_atom14_mask = [] + + for rt in residue_constants.restypes: + atom_names = residue_constants.restype_name_to_atom14_names[ + residue_constants.restype_1to3[rt] + ] + + restype_atom14_to_atom37.append( + [ + (residue_constants.atom_order[name] if name else 0) + for name in atom_names + ] + ) + + atom_name_to_idx14 = {name: i for i, name in enumerate(atom_names)} + restype_atom37_to_atom14.append( + [ + (atom_name_to_idx14[name] if name in atom_name_to_idx14 else 0) + for name in residue_constants.atom_types + ] + ) + + restype_atom14_mask.append( + [(1.0 if name else 0.0) for name in atom_names] + ) + + # Add dummy mapping for restype 'UNK'. + restype_atom14_to_atom37.append([0] * 14) + restype_atom37_to_atom14.append([0] * 37) + restype_atom14_mask.append([0.0] * 14) + + restype_atom14_to_atom37 = np.array( + restype_atom14_to_atom37, dtype=np.int32 + ) + restype_atom37_to_atom14 = np.array( + restype_atom37_to_atom14, dtype=np.int32 + ) + restype_atom14_mask = np.array(restype_atom14_mask, dtype=np.float32) + + # Create the mapping for (residx, atom14) --> atom37, i.e. an array + # with shape (num_res, 14) containing the atom37 indices for this protein. + residx_atom14_to_atom37 = restype_atom14_to_atom37[prot["aatype"]] + residx_atom14_mask = restype_atom14_mask[prot["aatype"]] + + # Create a mask for known ground truth positions. + residx_atom14_gt_mask = residx_atom14_mask * np.take_along_axis( + prot["all_atom_mask"], residx_atom14_to_atom37, axis=1 + ).astype(np.float32) + + # Gather the ground truth positions. + residx_atom14_gt_positions = residx_atom14_gt_mask[:, :, None] * ( + np.take_along_axis( + prot["all_atom_positions"], + residx_atom14_to_atom37[..., None], + axis=1, + ) + ) + + prot["atom14_atom_exists"] = residx_atom14_mask + prot["atom14_gt_exists"] = residx_atom14_gt_mask + prot["atom14_gt_positions"] = residx_atom14_gt_positions + + prot["residx_atom14_to_atom37"] = residx_atom14_to_atom37.astype(np.int64) + + # Create the gather indices for mapping back. + residx_atom37_to_atom14 = restype_atom37_to_atom14[prot["aatype"]] + prot["residx_atom37_to_atom14"] = residx_atom37_to_atom14.astype(np.int64) + + # Create the corresponding mask. + restype_atom37_mask = np.zeros([21, 37], dtype=np.float32) + for restype, restype_letter in enumerate(residue_constants.restypes): + restype_name = residue_constants.restype_1to3[restype_letter] + atom_names = residue_constants.residue_atoms[restype_name] + for atom_name in atom_names: + atom_type = residue_constants.atom_order[atom_name] + restype_atom37_mask[restype, atom_type] = 1 + + residx_atom37_mask = restype_atom37_mask[prot["aatype"]] + prot["atom37_atom_exists"] = residx_atom37_mask + + # As the atom naming is ambiguous for 7 of the 20 amino acids, provide + # alternative ground truth coordinates where the naming is swapped + restype_3 = [ + residue_constants.restype_1to3[res] + for res in residue_constants.restypes + ] + restype_3 += ["UNK"] + + # Matrices for renaming ambiguous atoms. + all_matrices = {res: np.eye(14, dtype=np.float32) for res in restype_3} + for resname, swap in residue_constants.residue_atom_renaming_swaps.items(): + correspondences = np.arange(14) + for source_atom_swap, target_atom_swap in swap.items(): + source_index = residue_constants.restype_name_to_atom14_names[ + resname + ].index(source_atom_swap) + target_index = residue_constants.restype_name_to_atom14_names[ + resname + ].index(target_atom_swap) + correspondences[source_index] = target_index + correspondences[target_index] = source_index + renaming_matrix = np.zeros((14, 14), dtype=np.float32) + for index, correspondence in enumerate(correspondences): + renaming_matrix[index, correspondence] = 1.0 + all_matrices[resname] = renaming_matrix.astype(np.float32) + renaming_matrices = np.stack( + [all_matrices[restype] for restype in restype_3] + ) + + # Pick the transformation matrices for the given residue sequence + # shape (num_res, 14, 14). + renaming_transform = renaming_matrices[prot["aatype"]] + + # Apply it to the ground truth positions. shape (num_res, 14, 3). + alternative_gt_positions = np.einsum( + "rac,rab->rbc", residx_atom14_gt_positions, renaming_transform + ) + prot["atom14_alt_gt_positions"] = alternative_gt_positions + + # Create the mask for the alternative ground truth (differs from the + # ground truth mask, if only one of the atoms in an ambiguous pair has a + # ground truth position). + alternative_gt_mask = np.einsum( + "ra,rab->rb", residx_atom14_gt_mask, renaming_transform + ) + + prot["atom14_alt_gt_exists"] = alternative_gt_mask + + # Create an ambiguous atoms mask. shape: (21, 14). + restype_atom14_is_ambiguous = np.zeros((21, 14), dtype=np.float32) + for resname, swap in residue_constants.residue_atom_renaming_swaps.items(): + for atom_name1, atom_name2 in swap.items(): + restype = residue_constants.restype_order[ + residue_constants.restype_3to1[resname] + ] + atom_idx1 = residue_constants.restype_name_to_atom14_names[ + resname + ].index(atom_name1) + atom_idx2 = residue_constants.restype_name_to_atom14_names[ + resname + ].index(atom_name2) + restype_atom14_is_ambiguous[restype, atom_idx1] = 1 + restype_atom14_is_ambiguous[restype, atom_idx2] = 1 + + # From this create an ambiguous_mask for the given sequence. + prot["atom14_atom_is_ambiguous"] = restype_atom14_is_ambiguous[ + prot["aatype"] + ] + + return prot + + +def find_violations(prot_np: protein.Protein): + """Analyzes a protein and returns structural violation information. + + Args: + prot_np: A protein. + + Returns: + violations: A `dict` of structure components with structural violations. + violation_metrics: A `dict` of violation metrics. + """ + batch = { + "aatype": prot_np.aatype, + "all_atom_positions": prot_np.atom_positions.astype(np.float32), + "all_atom_mask": prot_np.atom_mask.astype(np.float32), + "residue_index": prot_np.residue_index, + } + + batch["seq_mask"] = np.ones_like(batch["aatype"], np.float32) + batch = make_atom14_positions(batch) + + violations = loss.find_structural_violations_np( + batch=batch, + atom14_pred_positions=batch["atom14_gt_positions"], + config=ml_collections.ConfigDict( + { + "violation_tolerance_factor": 12, # Taken from model config. + "clash_overlap_tolerance": 1.5, # Taken from model config. + } + ), + ) + violation_metrics = loss.compute_violation_metrics_np( + batch=batch, + atom14_pred_positions=batch["atom14_gt_positions"], + violations=violations, + ) + + return violations, violation_metrics + + +def get_violation_metrics(prot: protein.Protein): + """Computes violation and alignment metrics.""" + structural_violations, struct_metrics = find_violations(prot) + violation_idx = np.flatnonzero( + structural_violations["total_per_residue_violations_mask"] + ) + + struct_metrics["residue_violations"] = violation_idx + struct_metrics["num_residue_violations"] = len(violation_idx) + struct_metrics["structural_violations"] = structural_violations + return struct_metrics + + +def _run_one_iteration( + *, + pdb_string: str, + max_iterations: int, + tolerance: float, + stiffness: float, + restraint_set: str, + max_attempts: int, + exclude_residues: Optional[Collection[int]] = None, + use_gpu: bool, +): + """Runs the minimization pipeline. + + Args: + pdb_string: A pdb string. + max_iterations: An `int` specifying the maximum number of L-BFGS iterations. + A value of 0 specifies no limit. + tolerance: kcal/mol, the energy tolerance of L-BFGS. + stiffness: kcal/mol A**2, spring constant of heavy atom restraining + potential. + restraint_set: The set of atoms to restrain. + max_attempts: The maximum number of minimization attempts. + exclude_residues: An optional list of zero-indexed residues to exclude from + restraints. + use_gpu: Whether to run relaxation on GPU + Returns: + A `dict` of minimization info. + """ + exclude_residues = exclude_residues or [] + + # Assign physical dimensions. + tolerance = tolerance * ENERGY + stiffness = stiffness * ENERGY / (LENGTH ** 2) + + start = time.perf_counter() + minimized = False + attempts = 0 + while not minimized and attempts < max_attempts: + attempts += 1 + try: + logging.info( + "Minimizing protein, attempt %d of %d.", attempts, max_attempts + ) + ret = _openmm_minimize( + pdb_string, + max_iterations=max_iterations, + tolerance=tolerance, + stiffness=stiffness, + restraint_set=restraint_set, + exclude_residues=exclude_residues, + use_gpu=use_gpu, + ) + minimized = True + except Exception as e: # pylint: disable=broad-except + print(e) + logging.info(e) + if not minimized: + raise ValueError(f"Minimization failed after {max_attempts} attempts.") + ret["opt_time"] = time.perf_counter() - start + ret["min_attempts"] = attempts + return ret + + +def run_pipeline( + prot: protein.Protein, + stiffness: float, + use_gpu: bool, + max_outer_iterations: int = 1, + place_hydrogens_every_iteration: bool = True, + max_iterations: int = 0, + tolerance: float = 2.39, + restraint_set: str = "non_hydrogen", + max_attempts: int = 100, + checks: bool = True, + exclude_residues: Optional[Sequence[int]] = None, +): + """Run iterative amber relax. + + Successive relax iterations are performed until all violations have been + resolved. Each iteration involves a restrained Amber minimization, with + restraint exclusions determined by violation-participating residues. + + Args: + prot: A protein to be relaxed. + stiffness: kcal/mol A**2, the restraint stiffness. + use_gpu: Whether to run on GPU + max_outer_iterations: The maximum number of iterative minimization. + place_hydrogens_every_iteration: Whether hydrogens are re-initialized + prior to every minimization. + max_iterations: An `int` specifying the maximum number of L-BFGS steps + per relax iteration. A value of 0 specifies no limit. + tolerance: kcal/mol, the energy tolerance of L-BFGS. + The default value is the OpenMM default. + restraint_set: The set of atoms to restrain. + max_attempts: The maximum number of minimization attempts per iteration. + checks: Whether to perform cleaning checks. + exclude_residues: An optional list of zero-indexed residues to exclude from + restraints. + + Returns: + out: A dictionary of output values. + """ + + # `protein.to_pdb` will strip any poorly-defined residues so we need to + # perform this check before `clean_protein`. + _check_residues_are_well_defined(prot) + pdb_string = clean_protein(prot, checks=checks) + + # We keep the input around to restore metadata deleted by the relaxer + input_prot = prot + + exclude_residues = exclude_residues or [] + exclude_residues = set(exclude_residues) + violations = np.inf + iteration = 0 + + while violations > 0 and iteration < max_outer_iterations: + ret = _run_one_iteration( + pdb_string=pdb_string, + exclude_residues=exclude_residues, + max_iterations=max_iterations, + tolerance=tolerance, + stiffness=stiffness, + restraint_set=restraint_set, + max_attempts=max_attempts, + use_gpu=use_gpu, + ) + + headers = protein.get_pdb_headers(prot) + if(len(headers) > 0): + ret["min_pdb"] = '\n'.join(['\n'.join(headers), ret["min_pdb"]]) + + prot = protein.from_pdb_string(ret["min_pdb"]) + if place_hydrogens_every_iteration: + pdb_string = clean_protein(prot, checks=True) + else: + pdb_string = ret["min_pdb"] + ret.update(get_violation_metrics(prot)) + ret.update( + { + "num_exclusions": len(exclude_residues), + "iteration": iteration, + } + ) + violations = ret["violations_per_residue"] + exclude_residues = exclude_residues.union(ret["residue_violations"]) + + logging.info( + "Iteration completed: Einit %.2f Efinal %.2f Time %.2f s " + "num residue violations %d num residue exclusions %d ", + ret["einit"], + ret["efinal"], + ret["opt_time"], + ret["num_residue_violations"], + ret["num_exclusions"], + ) + iteration += 1 + return ret + + +def get_initial_energies( + pdb_strs: Sequence[str], + stiffness: float = 0.0, + restraint_set: str = "non_hydrogen", + exclude_residues: Optional[Sequence[int]] = None, +): + """Returns initial potential energies for a sequence of PDBs. + + Assumes the input PDBs are ready for minimization, and all have the same + topology. + Allows time to be saved by not pdbfixing / rebuilding the system. + + Args: + pdb_strs: List of PDB strings. + stiffness: kcal/mol A**2, spring constant of heavy atom restraining + potential. + restraint_set: Which atom types to restrain. + exclude_residues: An optional list of zero-indexed residues to exclude from + restraints. + + Returns: + A list of initial energies in the same order as pdb_strs. + """ + exclude_residues = exclude_residues or [] + + openmm_pdbs = [ + openmm_app.PDBFile(PdbStructure(io.StringIO(p))) for p in pdb_strs + ] + force_field = openmm_app.ForceField("amber99sb.xml") + system = force_field.createSystem( + openmm_pdbs[0].topology, constraints=openmm_app.HBonds + ) + stiffness = stiffness * ENERGY / (LENGTH ** 2) + if stiffness > 0 * ENERGY / (LENGTH ** 2): + _add_restraints( + system, openmm_pdbs[0], stiffness, restraint_set, exclude_residues + ) + simulation = openmm_app.Simulation( + openmm_pdbs[0].topology, + system, + openmm.LangevinIntegrator(0, 0.01, 0.0), + openmm.Platform.getPlatformByName("CPU"), + ) + energies = [] + for pdb in openmm_pdbs: + try: + simulation.context.setPositions(pdb.positions) + state = simulation.context.getState(getEnergy=True) + energies.append(state.getPotentialEnergy().value_in_unit(ENERGY)) + except Exception as e: # pylint: disable=broad-except + logging.error( + "Error getting initial energy, returning large value %s", e + ) + energies.append(unit.Quantity(1e20, ENERGY)) + return energies diff --git a/openfold/np/relax/cleanup.py b/openfold/np/relax/cleanup.py new file mode 100644 index 0000000..a1f59a4 --- /dev/null +++ b/openfold/np/relax/cleanup.py @@ -0,0 +1,131 @@ +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Cleans up a PDB file using pdbfixer in preparation for OpenMM simulations. + +fix_pdb uses a third-party tool. We also support fixing some additional edge +cases like removing chains of length one (see clean_structure). +""" +import io + +import pdbfixer +from simtk.openmm import app +from simtk.openmm.app import element + + +def fix_pdb(pdbfile, alterations_info): + """Apply pdbfixer to the contents of a PDB file; return a PDB string result. + + 1) Replaces nonstandard residues. + 2) Removes heterogens (non protein residues) including water. + 3) Adds missing residues and missing atoms within existing residues. + 4) Adds hydrogens assuming pH=7.0. + 5) KeepIds is currently true, so the fixer must keep the existing chain and + residue identifiers. This will fail for some files in wider PDB that have + invalid IDs. + + Args: + pdbfile: Input PDB file handle. + alterations_info: A dict that will store details of changes made. + + Returns: + A PDB string representing the fixed structure. + """ + fixer = pdbfixer.PDBFixer(pdbfile=pdbfile) + fixer.findNonstandardResidues() + alterations_info["nonstandard_residues"] = fixer.nonstandardResidues + fixer.replaceNonstandardResidues() + _remove_heterogens(fixer, alterations_info, keep_water=False) + fixer.findMissingResidues() + alterations_info["missing_residues"] = fixer.missingResidues + fixer.findMissingAtoms() + alterations_info["missing_heavy_atoms"] = fixer.missingAtoms + alterations_info["missing_terminals"] = fixer.missingTerminals + fixer.addMissingAtoms(seed=0) + fixer.addMissingHydrogens() + out_handle = io.StringIO() + app.PDBFile.writeFile( + fixer.topology, fixer.positions, out_handle, keepIds=True + ) + return out_handle.getvalue() + + +def clean_structure(pdb_structure, alterations_info): + """Applies additional fixes to an OpenMM structure, to handle edge cases. + + Args: + pdb_structure: An OpenMM structure to modify and fix. + alterations_info: A dict that will store details of changes made. + """ + _replace_met_se(pdb_structure, alterations_info) + _remove_chains_of_length_one(pdb_structure, alterations_info) + + +def _remove_heterogens(fixer, alterations_info, keep_water): + """Removes the residues that Pdbfixer considers to be heterogens. + + Args: + fixer: A Pdbfixer instance. + alterations_info: A dict that will store details of changes made. + keep_water: If True, water (HOH) is not considered to be a heterogen. + """ + initial_resnames = set() + for chain in fixer.topology.chains(): + for residue in chain.residues(): + initial_resnames.add(residue.name) + fixer.removeHeterogens(keepWater=keep_water) + final_resnames = set() + for chain in fixer.topology.chains(): + for residue in chain.residues(): + final_resnames.add(residue.name) + alterations_info["removed_heterogens"] = initial_resnames.difference( + final_resnames + ) + + +def _replace_met_se(pdb_structure, alterations_info): + """Replace the Se in any MET residues that were not marked as modified.""" + modified_met_residues = [] + for res in pdb_structure.iter_residues(): + name = res.get_name_with_spaces().strip() + if name == "MET": + s_atom = res.get_atom("SD") + if s_atom.element_symbol == "Se": + s_atom.element_symbol = "S" + s_atom.element = element.get_by_symbol("S") + modified_met_residues.append(s_atom.residue_number) + alterations_info["Se_in_MET"] = modified_met_residues + + +def _remove_chains_of_length_one(pdb_structure, alterations_info): + """Removes chains that correspond to a single amino acid. + + A single amino acid in a chain is both N and C terminus. There is no force + template for this case. + + Args: + pdb_structure: An OpenMM pdb_structure to modify and fix. + alterations_info: A dict that will store details of changes made. + """ + removed_chains = {} + for model in pdb_structure.iter_models(): + valid_chains = [c for c in model.iter_chains() if len(c) > 1] + invalid_chain_ids = [ + c.chain_id for c in model.iter_chains() if len(c) <= 1 + ] + model.chains = valid_chains + for chain_id in invalid_chain_ids: + model.chains_by_id.pop(chain_id) + removed_chains[model.number] = invalid_chain_ids + alterations_info["removed_chains"] = removed_chains diff --git a/openfold/np/relax/relax.py b/openfold/np/relax/relax.py new file mode 100644 index 0000000..155e379 --- /dev/null +++ b/openfold/np/relax/relax.py @@ -0,0 +1,93 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Amber relaxation.""" +from typing import Any, Dict, Sequence, Tuple +from openfold.np import protein +from openfold.np.relax import amber_minimize, utils +import numpy as np + + +class AmberRelaxation(object): + """Amber relaxation.""" + def __init__( + self, + *, + max_iterations: int, + tolerance: float, + stiffness: float, + exclude_residues: Sequence[int], + max_outer_iterations: int, + use_gpu: bool, + ): + """Initialize Amber Relaxer. + + Args: + max_iterations: Maximum number of L-BFGS iterations. 0 means no max. + tolerance: kcal/mol, the energy tolerance of L-BFGS. + stiffness: kcal/mol A**2, spring constant of heavy atom restraining + potential. + exclude_residues: Residues to exclude from per-atom restraining. + Zero-indexed. + max_outer_iterations: Maximum number of violation-informed relax + iterations. A value of 1 will run the non-iterative procedure used in + CASP14. Use 20 so that >95% of the bad cases are relaxed. Relax finishes + as soon as there are no violations, hence in most cases this causes no + slowdown. In the worst case we do 20 outer iterations. + use_gpu: Whether to run on GPU + """ + + self._max_iterations = max_iterations + self._tolerance = tolerance + self._stiffness = stiffness + self._exclude_residues = exclude_residues + self._max_outer_iterations = max_outer_iterations + self._use_gpu = use_gpu + + def process( + self, *, prot: protein.Protein + ) -> Tuple[str, Dict[str, Any], np.ndarray]: + """Runs Amber relax on a prediction, adds hydrogens, returns PDB string.""" + out = amber_minimize.run_pipeline( + prot=prot, + max_iterations=self._max_iterations, + tolerance=self._tolerance, + stiffness=self._stiffness, + exclude_residues=self._exclude_residues, + max_outer_iterations=self._max_outer_iterations, + use_gpu=self._use_gpu, + ) + min_pos = out["pos"] + start_pos = out["posinit"] + rmsd = np.sqrt(np.sum((start_pos - min_pos) ** 2) / start_pos.shape[0]) + debug_data = { + "initial_energy": out["einit"], + "final_energy": out["efinal"], + "attempts": out["min_attempts"], + "rmsd": rmsd, + } + pdb_str = amber_minimize.clean_protein(prot) + min_pdb = utils.overwrite_pdb_coordinates(pdb_str, min_pos) + min_pdb = utils.overwrite_b_factors(min_pdb, prot.b_factors) + utils.assert_equal_nonterminal_atom_types( + protein.from_pdb_string(min_pdb).atom_mask, prot.atom_mask + ) + violations = out["structural_violations"][ + "total_per_residue_violations_mask" + ] + + min_pdb = protein.add_pdb_headers(prot, min_pdb) + + return min_pdb, debug_data, violations diff --git a/openfold/np/relax/utils.py b/openfold/np/relax/utils.py new file mode 100644 index 0000000..f453d16 --- /dev/null +++ b/openfold/np/relax/utils.py @@ -0,0 +1,86 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Utils for minimization.""" +import io +from openfold.np import residue_constants +from Bio import PDB +import numpy as np +from simtk.openmm import app as openmm_app +from simtk.openmm.app.internal.pdbstructure import PdbStructure + + +def overwrite_pdb_coordinates(pdb_str: str, pos) -> str: + pdb_file = io.StringIO(pdb_str) + structure = PdbStructure(pdb_file) + topology = openmm_app.PDBFile(structure).getTopology() + with io.StringIO() as f: + openmm_app.PDBFile.writeFile(topology, pos, f) + return f.getvalue() + + +def overwrite_b_factors(pdb_str: str, bfactors: np.ndarray) -> str: + """Overwrites the B-factors in pdb_str with contents of bfactors array. + + Args: + pdb_str: An input PDB string. + bfactors: A numpy array with shape [1, n_residues, 37]. We assume that the + B-factors are per residue; i.e. that the nonzero entries are identical in + [0, i, :]. + + Returns: + A new PDB string with the B-factors replaced. + """ + if bfactors.shape[-1] != residue_constants.atom_type_num: + raise ValueError( + f"Invalid final dimension size for bfactors: {bfactors.shape[-1]}." + ) + + parser = PDB.PDBParser(QUIET=True) + handle = io.StringIO(pdb_str) + structure = parser.get_structure("", handle) + + curr_resid = ("", "", "") + idx = -1 + for atom in structure.get_atoms(): + atom_resid = atom.parent.get_id() + if atom_resid != curr_resid: + idx += 1 + if idx >= bfactors.shape[0]: + raise ValueError( + "Index into bfactors exceeds number of residues. " + "B-factors shape: {shape}, idx: {idx}." + ) + curr_resid = atom_resid + atom.bfactor = bfactors[idx, residue_constants.atom_order["CA"]] + + new_pdb = io.StringIO() + pdb_io = PDB.PDBIO() + pdb_io.set_structure(structure) + pdb_io.save(new_pdb) + return new_pdb.getvalue() + + +def assert_equal_nonterminal_atom_types( + atom_mask: np.ndarray, ref_atom_mask: np.ndarray +): + """Checks that pre- and post-minimized proteins have same atom set.""" + # Ignore any terminal OXT atoms which may have been added by minimization. + oxt = residue_constants.atom_order["OXT"] + no_oxt_mask = np.ones(shape=atom_mask.shape, dtype=np.bool) + no_oxt_mask[..., oxt] = False + np.testing.assert_almost_equal( + ref_atom_mask[no_oxt_mask], atom_mask[no_oxt_mask] + ) diff --git a/openfold/np/residue_constants.py b/openfold/np/residue_constants.py new file mode 100644 index 0000000..2856e00 --- /dev/null +++ b/openfold/np/residue_constants.py @@ -0,0 +1,1310 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Constants used in AlphaFold.""" + +import collections +import functools +from typing import Mapping, List, Tuple +from importlib import resources + +import numpy as np +import tree + +# Internal import (35fd). + + +# Distance from one CA to next CA [trans configuration: omega = 180]. +ca_ca = 3.80209737096 + +# Format: The list for each AA type contains chi1, chi2, chi3, chi4 in +# this order (or a relevant subset from chi1 onwards). ALA and GLY don't have +# chi angles so their chi angle lists are empty. +chi_angles_atoms = { + "ALA": [], + # Chi5 in arginine is always 0 +- 5 degrees, so ignore it. + "ARG": [ + ["N", "CA", "CB", "CG"], + ["CA", "CB", "CG", "CD"], + ["CB", "CG", "CD", "NE"], + ["CG", "CD", "NE", "CZ"], + ], + "ASN": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "OD1"]], + "ASP": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "OD1"]], + "CYS": [["N", "CA", "CB", "SG"]], + "GLN": [ + ["N", "CA", "CB", "CG"], + ["CA", "CB", "CG", "CD"], + ["CB", "CG", "CD", "OE1"], + ], + "GLU": [ + ["N", "CA", "CB", "CG"], + ["CA", "CB", "CG", "CD"], + ["CB", "CG", "CD", "OE1"], + ], + "GLY": [], + "HIS": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "ND1"]], + "ILE": [["N", "CA", "CB", "CG1"], ["CA", "CB", "CG1", "CD1"]], + "LEU": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "CD1"]], + "LYS": [ + ["N", "CA", "CB", "CG"], + ["CA", "CB", "CG", "CD"], + ["CB", "CG", "CD", "CE"], + ["CG", "CD", "CE", "NZ"], + ], + "MET": [ + ["N", "CA", "CB", "CG"], + ["CA", "CB", "CG", "SD"], + ["CB", "CG", "SD", "CE"], + ], + "PHE": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "CD1"]], + "PRO": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "CD"]], + "SER": [["N", "CA", "CB", "OG"]], + "THR": [["N", "CA", "CB", "OG1"]], + "TRP": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "CD1"]], + "TYR": [["N", "CA", "CB", "CG"], ["CA", "CB", "CG", "CD1"]], + "VAL": [["N", "CA", "CB", "CG1"]], +} + +# If chi angles given in fixed-length array, this matrix determines how to mask +# them for each AA type. The order is as per restype_order (see below). +chi_angles_mask = [ + [0.0, 0.0, 0.0, 0.0], # ALA + [1.0, 1.0, 1.0, 1.0], # ARG + [1.0, 1.0, 0.0, 0.0], # ASN + [1.0, 1.0, 0.0, 0.0], # ASP + [1.0, 0.0, 0.0, 0.0], # CYS + [1.0, 1.0, 1.0, 0.0], # GLN + [1.0, 1.0, 1.0, 0.0], # GLU + [0.0, 0.0, 0.0, 0.0], # GLY + [1.0, 1.0, 0.0, 0.0], # HIS + [1.0, 1.0, 0.0, 0.0], # ILE + [1.0, 1.0, 0.0, 0.0], # LEU + [1.0, 1.0, 1.0, 1.0], # LYS + [1.0, 1.0, 1.0, 0.0], # MET + [1.0, 1.0, 0.0, 0.0], # PHE + [1.0, 1.0, 0.0, 0.0], # PRO + [1.0, 0.0, 0.0, 0.0], # SER + [1.0, 0.0, 0.0, 0.0], # THR + [1.0, 1.0, 0.0, 0.0], # TRP + [1.0, 1.0, 0.0, 0.0], # TYR + [1.0, 0.0, 0.0, 0.0], # VAL +] + +# The following chi angles are pi periodic: they can be rotated by a multiple +# of pi without affecting the structure. +chi_pi_periodic = [ + [0.0, 0.0, 0.0, 0.0], # ALA + [0.0, 0.0, 0.0, 0.0], # ARG + [0.0, 0.0, 0.0, 0.0], # ASN + [0.0, 1.0, 0.0, 0.0], # ASP + [0.0, 0.0, 0.0, 0.0], # CYS + [0.0, 0.0, 0.0, 0.0], # GLN + [0.0, 0.0, 1.0, 0.0], # GLU + [0.0, 0.0, 0.0, 0.0], # GLY + [0.0, 0.0, 0.0, 0.0], # HIS + [0.0, 0.0, 0.0, 0.0], # ILE + [0.0, 0.0, 0.0, 0.0], # LEU + [0.0, 0.0, 0.0, 0.0], # LYS + [0.0, 0.0, 0.0, 0.0], # MET + [0.0, 1.0, 0.0, 0.0], # PHE + [0.0, 0.0, 0.0, 0.0], # PRO + [0.0, 0.0, 0.0, 0.0], # SER + [0.0, 0.0, 0.0, 0.0], # THR + [0.0, 0.0, 0.0, 0.0], # TRP + [0.0, 1.0, 0.0, 0.0], # TYR + [0.0, 0.0, 0.0, 0.0], # VAL + [0.0, 0.0, 0.0, 0.0], # UNK +] + +# Atoms positions relative to the 8 rigid groups, defined by the pre-omega, phi, +# psi and chi angles: +# 0: 'backbone group', +# 1: 'pre-omega-group', (empty) +# 2: 'phi-group', (currently empty, because it defines only hydrogens) +# 3: 'psi-group', +# 4,5,6,7: 'chi1,2,3,4-group' +# The atom positions are relative to the axis-end-atom of the corresponding +# rotation axis. The x-axis is in direction of the rotation axis, and the y-axis +# is defined such that the dihedral-angle-definiting atom (the last entry in +# chi_angles_atoms above) is in the xy-plane (with a positive y-coordinate). +# format: [atomname, group_idx, rel_position] +rigid_group_atom_positions = { + "ALA": [ + ["N", 0, (-0.525, 1.363, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.526, -0.000, -0.000)], + ["CB", 0, (-0.529, -0.774, -1.205)], + ["O", 3, (0.627, 1.062, 0.000)], + ], + "ARG": [ + ["N", 0, (-0.524, 1.362, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.525, -0.000, -0.000)], + ["CB", 0, (-0.524, -0.778, -1.209)], + ["O", 3, (0.626, 1.062, 0.000)], + ["CG", 4, (0.616, 1.390, -0.000)], + ["CD", 5, (0.564, 1.414, 0.000)], + ["NE", 6, (0.539, 1.357, -0.000)], + ["NH1", 7, (0.206, 2.301, 0.000)], + ["NH2", 7, (2.078, 0.978, -0.000)], + ["CZ", 7, (0.758, 1.093, -0.000)], + ], + "ASN": [ + ["N", 0, (-0.536, 1.357, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.526, -0.000, -0.000)], + ["CB", 0, (-0.531, -0.787, -1.200)], + ["O", 3, (0.625, 1.062, 0.000)], + ["CG", 4, (0.584, 1.399, 0.000)], + ["ND2", 5, (0.593, -1.188, 0.001)], + ["OD1", 5, (0.633, 1.059, 0.000)], + ], + "ASP": [ + ["N", 0, (-0.525, 1.362, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.527, 0.000, -0.000)], + ["CB", 0, (-0.526, -0.778, -1.208)], + ["O", 3, (0.626, 1.062, -0.000)], + ["CG", 4, (0.593, 1.398, -0.000)], + ["OD1", 5, (0.610, 1.091, 0.000)], + ["OD2", 5, (0.592, -1.101, -0.003)], + ], + "CYS": [ + ["N", 0, (-0.522, 1.362, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.524, 0.000, 0.000)], + ["CB", 0, (-0.519, -0.773, -1.212)], + ["O", 3, (0.625, 1.062, -0.000)], + ["SG", 4, (0.728, 1.653, 0.000)], + ], + "GLN": [ + ["N", 0, (-0.526, 1.361, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.526, 0.000, 0.000)], + ["CB", 0, (-0.525, -0.779, -1.207)], + ["O", 3, (0.626, 1.062, -0.000)], + ["CG", 4, (0.615, 1.393, 0.000)], + ["CD", 5, (0.587, 1.399, -0.000)], + ["NE2", 6, (0.593, -1.189, -0.001)], + ["OE1", 6, (0.634, 1.060, 0.000)], + ], + "GLU": [ + ["N", 0, (-0.528, 1.361, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.526, -0.000, -0.000)], + ["CB", 0, (-0.526, -0.781, -1.207)], + ["O", 3, (0.626, 1.062, 0.000)], + ["CG", 4, (0.615, 1.392, 0.000)], + ["CD", 5, (0.600, 1.397, 0.000)], + ["OE1", 6, (0.607, 1.095, -0.000)], + ["OE2", 6, (0.589, -1.104, -0.001)], + ], + "GLY": [ + ["N", 0, (-0.572, 1.337, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.517, -0.000, -0.000)], + ["O", 3, (0.626, 1.062, -0.000)], + ], + "HIS": [ + ["N", 0, (-0.527, 1.360, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.525, 0.000, 0.000)], + ["CB", 0, (-0.525, -0.778, -1.208)], + ["O", 3, (0.625, 1.063, 0.000)], + ["CG", 4, (0.600, 1.370, -0.000)], + ["CD2", 5, (0.889, -1.021, 0.003)], + ["ND1", 5, (0.744, 1.160, -0.000)], + ["CE1", 5, (2.030, 0.851, 0.002)], + ["NE2", 5, (2.145, -0.466, 0.004)], + ], + "ILE": [ + ["N", 0, (-0.493, 1.373, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.527, -0.000, -0.000)], + ["CB", 0, (-0.536, -0.793, -1.213)], + ["O", 3, (0.627, 1.062, -0.000)], + ["CG1", 4, (0.534, 1.437, -0.000)], + ["CG2", 4, (0.540, -0.785, -1.199)], + ["CD1", 5, (0.619, 1.391, 0.000)], + ], + "LEU": [ + ["N", 0, (-0.520, 1.363, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.525, -0.000, -0.000)], + ["CB", 0, (-0.522, -0.773, -1.214)], + ["O", 3, (0.625, 1.063, -0.000)], + ["CG", 4, (0.678, 1.371, 0.000)], + ["CD1", 5, (0.530, 1.430, -0.000)], + ["CD2", 5, (0.535, -0.774, 1.200)], + ], + "LYS": [ + ["N", 0, (-0.526, 1.362, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.526, 0.000, 0.000)], + ["CB", 0, (-0.524, -0.778, -1.208)], + ["O", 3, (0.626, 1.062, -0.000)], + ["CG", 4, (0.619, 1.390, 0.000)], + ["CD", 5, (0.559, 1.417, 0.000)], + ["CE", 6, (0.560, 1.416, 0.000)], + ["NZ", 7, (0.554, 1.387, 0.000)], + ], + "MET": [ + ["N", 0, (-0.521, 1.364, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.525, 0.000, 0.000)], + ["CB", 0, (-0.523, -0.776, -1.210)], + ["O", 3, (0.625, 1.062, -0.000)], + ["CG", 4, (0.613, 1.391, -0.000)], + ["SD", 5, (0.703, 1.695, 0.000)], + ["CE", 6, (0.320, 1.786, -0.000)], + ], + "PHE": [ + ["N", 0, (-0.518, 1.363, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.524, 0.000, -0.000)], + ["CB", 0, (-0.525, -0.776, -1.212)], + ["O", 3, (0.626, 1.062, -0.000)], + ["CG", 4, (0.607, 1.377, 0.000)], + ["CD1", 5, (0.709, 1.195, -0.000)], + ["CD2", 5, (0.706, -1.196, 0.000)], + ["CE1", 5, (2.102, 1.198, -0.000)], + ["CE2", 5, (2.098, -1.201, -0.000)], + ["CZ", 5, (2.794, -0.003, -0.001)], + ], + "PRO": [ + ["N", 0, (-0.566, 1.351, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.527, -0.000, 0.000)], + ["CB", 0, (-0.546, -0.611, -1.293)], + ["O", 3, (0.621, 1.066, 0.000)], + ["CG", 4, (0.382, 1.445, 0.0)], + # ['CD', 5, (0.427, 1.440, 0.0)], + ["CD", 5, (0.477, 1.424, 0.0)], # manually made angle 2 degrees larger + ], + "SER": [ + ["N", 0, (-0.529, 1.360, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.525, -0.000, -0.000)], + ["CB", 0, (-0.518, -0.777, -1.211)], + ["O", 3, (0.626, 1.062, -0.000)], + ["OG", 4, (0.503, 1.325, 0.000)], + ], + "THR": [ + ["N", 0, (-0.517, 1.364, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.526, 0.000, -0.000)], + ["CB", 0, (-0.516, -0.793, -1.215)], + ["O", 3, (0.626, 1.062, 0.000)], + ["CG2", 4, (0.550, -0.718, -1.228)], + ["OG1", 4, (0.472, 1.353, 0.000)], + ], + "TRP": [ + ["N", 0, (-0.521, 1.363, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.525, -0.000, 0.000)], + ["CB", 0, (-0.523, -0.776, -1.212)], + ["O", 3, (0.627, 1.062, 0.000)], + ["CG", 4, (0.609, 1.370, -0.000)], + ["CD1", 5, (0.824, 1.091, 0.000)], + ["CD2", 5, (0.854, -1.148, -0.005)], + ["CE2", 5, (2.186, -0.678, -0.007)], + ["CE3", 5, (0.622, -2.530, -0.007)], + ["NE1", 5, (2.140, 0.690, -0.004)], + ["CH2", 5, (3.028, -2.890, -0.013)], + ["CZ2", 5, (3.283, -1.543, -0.011)], + ["CZ3", 5, (1.715, -3.389, -0.011)], + ], + "TYR": [ + ["N", 0, (-0.522, 1.362, 0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.524, -0.000, -0.000)], + ["CB", 0, (-0.522, -0.776, -1.213)], + ["O", 3, (0.627, 1.062, -0.000)], + ["CG", 4, (0.607, 1.382, -0.000)], + ["CD1", 5, (0.716, 1.195, -0.000)], + ["CD2", 5, (0.713, -1.194, -0.001)], + ["CE1", 5, (2.107, 1.200, -0.002)], + ["CE2", 5, (2.104, -1.201, -0.003)], + ["OH", 5, (4.168, -0.002, -0.005)], + ["CZ", 5, (2.791, -0.001, -0.003)], + ], + "VAL": [ + ["N", 0, (-0.494, 1.373, -0.000)], + ["CA", 0, (0.000, 0.000, 0.000)], + ["C", 0, (1.527, -0.000, -0.000)], + ["CB", 0, (-0.533, -0.795, -1.213)], + ["O", 3, (0.627, 1.062, -0.000)], + ["CG1", 4, (0.540, 1.429, -0.000)], + ["CG2", 4, (0.533, -0.776, 1.203)], + ], +} + +# A list of atoms (excluding hydrogen) for each AA type. PDB naming convention. +residue_atoms = { + "ALA": ["C", "CA", "CB", "N", "O"], + "ARG": ["C", "CA", "CB", "CG", "CD", "CZ", "N", "NE", "O", "NH1", "NH2"], + "ASP": ["C", "CA", "CB", "CG", "N", "O", "OD1", "OD2"], + "ASN": ["C", "CA", "CB", "CG", "N", "ND2", "O", "OD1"], + "CYS": ["C", "CA", "CB", "N", "O", "SG"], + "GLU": ["C", "CA", "CB", "CG", "CD", "N", "O", "OE1", "OE2"], + "GLN": ["C", "CA", "CB", "CG", "CD", "N", "NE2", "O", "OE1"], + "GLY": ["C", "CA", "N", "O"], + "HIS": ["C", "CA", "CB", "CG", "CD2", "CE1", "N", "ND1", "NE2", "O"], + "ILE": ["C", "CA", "CB", "CG1", "CG2", "CD1", "N", "O"], + "LEU": ["C", "CA", "CB", "CG", "CD1", "CD2", "N", "O"], + "LYS": ["C", "CA", "CB", "CG", "CD", "CE", "N", "NZ", "O"], + "MET": ["C", "CA", "CB", "CG", "CE", "N", "O", "SD"], + "PHE": ["C", "CA", "CB", "CG", "CD1", "CD2", "CE1", "CE2", "CZ", "N", "O"], + "PRO": ["C", "CA", "CB", "CG", "CD", "N", "O"], + "SER": ["C", "CA", "CB", "N", "O", "OG"], + "THR": ["C", "CA", "CB", "CG2", "N", "O", "OG1"], + "TRP": [ + "C", + "CA", + "CB", + "CG", + "CD1", + "CD2", + "CE2", + "CE3", + "CZ2", + "CZ3", + "CH2", + "N", + "NE1", + "O", + ], + "TYR": [ + "C", + "CA", + "CB", + "CG", + "CD1", + "CD2", + "CE1", + "CE2", + "CZ", + "N", + "O", + "OH", + ], + "VAL": ["C", "CA", "CB", "CG1", "CG2", "N", "O"], +} + +# Naming swaps for ambiguous atom names. +# Due to symmetries in the amino acids the naming of atoms is ambiguous in +# 4 of the 20 amino acids. +# (The LDDT paper lists 7 amino acids as ambiguous, but the naming ambiguities +# in LEU, VAL and ARG can be resolved by using the 3d constellations of +# the 'ambiguous' atoms and their neighbours) +# TODO: ^ interpret this +residue_atom_renaming_swaps = { + "ASP": {"OD1": "OD2"}, + "GLU": {"OE1": "OE2"}, + "PHE": {"CD1": "CD2", "CE1": "CE2"}, + "TYR": {"CD1": "CD2", "CE1": "CE2"}, +} + +# Van der Waals radii [Angstroem] of the atoms (from Wikipedia) +van_der_waals_radius = { + "C": 1.7, + "N": 1.55, + "O": 1.52, + "S": 1.8, +} + +Bond = collections.namedtuple( + "Bond", ["atom1_name", "atom2_name", "length", "stddev"] +) +BondAngle = collections.namedtuple( + "BondAngle", + ["atom1_name", "atom2_name", "atom3name", "angle_rad", "stddev"], +) + + +@functools.lru_cache(maxsize=None) +def load_stereo_chemical_props() -> Tuple[ + Mapping[str, List[Bond]], + Mapping[str, List[Bond]], + Mapping[str, List[BondAngle]], +]: + """Load stereo_chemical_props.txt into a nice structure. + + Load literature values for bond lengths and bond angles and translate + bond angles into the length of the opposite edge of the triangle + ("residue_virtual_bonds"). + + Returns: + residue_bonds: dict that maps resname --> list of Bond tuples + residue_virtual_bonds: dict that maps resname --> list of Bond tuples + residue_bond_angles: dict that maps resname --> list of BondAngle tuples + """ + # TODO: this file should be downloaded in a setup script + stereo_chemical_props = resources.read_text("openfold.resources", "stereo_chemical_props.txt") + + lines_iter = iter(stereo_chemical_props.splitlines()) + # Load bond lengths. + residue_bonds = {} + next(lines_iter) # Skip header line. + for line in lines_iter: + if line.strip() == "-": + break + bond, resname, length, stddev = line.split() + atom1, atom2 = bond.split("-") + if resname not in residue_bonds: + residue_bonds[resname] = [] + residue_bonds[resname].append( + Bond(atom1, atom2, float(length), float(stddev)) + ) + residue_bonds["UNK"] = [] + + # Load bond angles. + residue_bond_angles = {} + next(lines_iter) # Skip empty line. + next(lines_iter) # Skip header line. + for line in lines_iter: + if line.strip() == "-": + break + bond, resname, angle_degree, stddev_degree = line.split() + atom1, atom2, atom3 = bond.split("-") + if resname not in residue_bond_angles: + residue_bond_angles[resname] = [] + residue_bond_angles[resname].append( + BondAngle( + atom1, + atom2, + atom3, + float(angle_degree) / 180.0 * np.pi, + float(stddev_degree) / 180.0 * np.pi, + ) + ) + residue_bond_angles["UNK"] = [] + + def make_bond_key(atom1_name, atom2_name): + """Unique key to lookup bonds.""" + return "-".join(sorted([atom1_name, atom2_name])) + + # Translate bond angles into distances ("virtual bonds"). + residue_virtual_bonds = {} + for resname, bond_angles in residue_bond_angles.items(): + # Create a fast lookup dict for bond lengths. + bond_cache = {} + for b in residue_bonds[resname]: + bond_cache[make_bond_key(b.atom1_name, b.atom2_name)] = b + residue_virtual_bonds[resname] = [] + for ba in bond_angles: + bond1 = bond_cache[make_bond_key(ba.atom1_name, ba.atom2_name)] + bond2 = bond_cache[make_bond_key(ba.atom2_name, ba.atom3name)] + + # Compute distance between atom1 and atom3 using the law of cosines + # c^2 = a^2 + b^2 - 2ab*cos(gamma). + gamma = ba.angle_rad + length = np.sqrt( + bond1.length ** 2 + + bond2.length ** 2 + - 2 * bond1.length * bond2.length * np.cos(gamma) + ) + + # Propagation of uncertainty assuming uncorrelated errors. + dl_outer = 0.5 / length + dl_dgamma = ( + 2 * bond1.length * bond2.length * np.sin(gamma) + ) * dl_outer + dl_db1 = ( + 2 * bond1.length - 2 * bond2.length * np.cos(gamma) + ) * dl_outer + dl_db2 = ( + 2 * bond2.length - 2 * bond1.length * np.cos(gamma) + ) * dl_outer + stddev = np.sqrt( + (dl_dgamma * ba.stddev) ** 2 + + (dl_db1 * bond1.stddev) ** 2 + + (dl_db2 * bond2.stddev) ** 2 + ) + residue_virtual_bonds[resname].append( + Bond(ba.atom1_name, ba.atom3name, length, stddev) + ) + + return (residue_bonds, residue_virtual_bonds, residue_bond_angles) + + +# Between-residue bond lengths for general bonds (first element) and for Proline +# (second element). +between_res_bond_length_c_n = [1.329, 1.341] +between_res_bond_length_stddev_c_n = [0.014, 0.016] + +# Between-residue cos_angles. +between_res_cos_angles_c_n_ca = [-0.5203, 0.0353] # degrees: 121.352 +- 2.315 +between_res_cos_angles_ca_c_n = [-0.4473, 0.0311] # degrees: 116.568 +- 1.995 + +# This mapping is used when we need to store atom data in a format that requires +# fixed atom data size for every residue (e.g. a numpy array). +atom_types = [ + "N", + "CA", + "C", + "CB", + "O", + "CG", + "CG1", + "CG2", + "OG", + "OG1", + "SG", + "CD", + "CD1", + "CD2", + "ND1", + "ND2", + "OD1", + "OD2", + "SD", + "CE", + "CE1", + "CE2", + "CE3", + "NE", + "NE1", + "NE2", + "OE1", + "OE2", + "CH2", + "NH1", + "NH2", + "OH", + "CZ", + "CZ2", + "CZ3", + "NZ", + "OXT", +] +atom_order = {atom_type: i for i, atom_type in enumerate(atom_types)} +atom_type_num = len(atom_types) # := 37. + +# A compact atom encoding with 14 columns +# pylint: disable=line-too-long +# pylint: disable=bad-whitespace +restype_name_to_atom14_names = { + "ALA": ["N", "CA", "C", "O", "CB", "", "", "", "", "", "", "", "", ""], + "ARG": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD", + "NE", + "CZ", + "NH1", + "NH2", + "", + "", + "", + ], + "ASN": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "OD1", + "ND2", + "", + "", + "", + "", + "", + "", + ], + "ASP": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "OD1", + "OD2", + "", + "", + "", + "", + "", + "", + ], + "CYS": ["N", "CA", "C", "O", "CB", "SG", "", "", "", "", "", "", "", ""], + "GLN": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD", + "OE1", + "NE2", + "", + "", + "", + "", + "", + ], + "GLU": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD", + "OE1", + "OE2", + "", + "", + "", + "", + "", + ], + "GLY": ["N", "CA", "C", "O", "", "", "", "", "", "", "", "", "", ""], + "HIS": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "ND1", + "CD2", + "CE1", + "NE2", + "", + "", + "", + "", + ], + "ILE": [ + "N", + "CA", + "C", + "O", + "CB", + "CG1", + "CG2", + "CD1", + "", + "", + "", + "", + "", + "", + ], + "LEU": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD1", + "CD2", + "", + "", + "", + "", + "", + "", + ], + "LYS": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD", + "CE", + "NZ", + "", + "", + "", + "", + "", + ], + "MET": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "SD", + "CE", + "", + "", + "", + "", + "", + "", + ], + "PHE": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD1", + "CD2", + "CE1", + "CE2", + "CZ", + "", + "", + "", + ], + "PRO": ["N", "CA", "C", "O", "CB", "CG", "CD", "", "", "", "", "", "", ""], + "SER": ["N", "CA", "C", "O", "CB", "OG", "", "", "", "", "", "", "", ""], + "THR": [ + "N", + "CA", + "C", + "O", + "CB", + "OG1", + "CG2", + "", + "", + "", + "", + "", + "", + "", + ], + "TRP": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD1", + "CD2", + "CE2", + "CE3", + "NE1", + "CZ2", + "CZ3", + "CH2", + ], + "TYR": [ + "N", + "CA", + "C", + "O", + "CB", + "CG", + "CD1", + "CD2", + "CE1", + "CE2", + "CZ", + "OH", + "", + "", + ], + "VAL": [ + "N", + "CA", + "C", + "O", + "CB", + "CG1", + "CG2", + "", + "", + "", + "", + "", + "", + "", + ], + "UNK": ["", "", "", "", "", "", "", "", "", "", "", "", "", ""], +} +# pylint: enable=line-too-long +# pylint: enable=bad-whitespace + + +# This is the standard residue order when coding AA type as a number. +# Reproduce it by taking 3-letter AA codes and sorting them alphabetically. +restypes = [ + "A", + "R", + "N", + "D", + "C", + "Q", + "E", + "G", + "H", + "I", + "L", + "K", + "M", + "F", + "P", + "S", + "T", + "W", + "Y", + "V", +] +restype_order = {restype: i for i, restype in enumerate(restypes)} +restype_num = len(restypes) # := 20. +unk_restype_index = restype_num # Catch-all index for unknown restypes. + +restypes_with_x = restypes + ["X"] +restype_order_with_x = {restype: i for i, restype in enumerate(restypes_with_x)} + + +def sequence_to_onehot( + sequence: str, mapping: Mapping[str, int], map_unknown_to_x: bool = False +) -> np.ndarray: + """Maps the given sequence into a one-hot encoded matrix. + + Args: + sequence: An amino acid sequence. + mapping: A dictionary mapping amino acids to integers. + map_unknown_to_x: If True, any amino acid that is not in the mapping will be + mapped to the unknown amino acid 'X'. If the mapping doesn't contain + amino acid 'X', an error will be thrown. If False, any amino acid not in + the mapping will throw an error. + + Returns: + A numpy array of shape (seq_len, num_unique_aas) with one-hot encoding of + the sequence. + + Raises: + ValueError: If the mapping doesn't contain values from 0 to + num_unique_aas - 1 without any gaps. + """ + num_entries = max(mapping.values()) + 1 + + if sorted(set(mapping.values())) != list(range(num_entries)): + raise ValueError( + "The mapping must have values from 0 to num_unique_aas-1 " + "without any gaps. Got: %s" % sorted(mapping.values()) + ) + + one_hot_arr = np.zeros((len(sequence), num_entries), dtype=np.int32) + + for aa_index, aa_type in enumerate(sequence): + if map_unknown_to_x: + if aa_type.isalpha() and aa_type.isupper(): + aa_id = mapping.get(aa_type, mapping["X"]) + else: + raise ValueError( + f"Invalid character in the sequence: {aa_type}" + ) + else: + aa_id = mapping[aa_type] + one_hot_arr[aa_index, aa_id] = 1 + + return one_hot_arr + + +restype_1to3 = { + "A": "ALA", + "R": "ARG", + "N": "ASN", + "D": "ASP", + "C": "CYS", + "Q": "GLN", + "E": "GLU", + "G": "GLY", + "H": "HIS", + "I": "ILE", + "L": "LEU", + "K": "LYS", + "M": "MET", + "F": "PHE", + "P": "PRO", + "S": "SER", + "T": "THR", + "W": "TRP", + "Y": "TYR", + "V": "VAL", +} + + +# NB: restype_3to1 differs from Bio.PDB.protein_letters_3to1 by being a simple +# 1-to-1 mapping of 3 letter names to one letter names. The latter contains +# many more, and less common, three letter names as keys and maps many of these +# to the same one letter name (including 'X' and 'U' which we don't use here). +restype_3to1 = {v: k for k, v in restype_1to3.items()} + +# Define a restype name for all unknown residues. +unk_restype = "UNK" + +resnames = [restype_1to3[r] for r in restypes] + [unk_restype] +resname_to_idx = {resname: i for i, resname in enumerate(resnames)} + + +# The mapping here uses hhblits convention, so that B is mapped to D, J and O +# are mapped to X, U is mapped to C, and Z is mapped to E. Other than that the +# remaining 20 amino acids are kept in alphabetical order. +# There are 2 non-amino acid codes, X (representing any amino acid) and +# "-" representing a missing amino acid in an alignment. The id for these +# codes is put at the end (20 and 21) so that they can easily be ignored if +# desired. +HHBLITS_AA_TO_ID = { + "A": 0, + "B": 2, + "C": 1, + "D": 2, + "E": 3, + "F": 4, + "G": 5, + "H": 6, + "I": 7, + "J": 20, + "K": 8, + "L": 9, + "M": 10, + "N": 11, + "O": 20, + "P": 12, + "Q": 13, + "R": 14, + "S": 15, + "T": 16, + "U": 1, + "V": 17, + "W": 18, + "X": 20, + "Y": 19, + "Z": 3, + "-": 21, +} + +# Partial inversion of HHBLITS_AA_TO_ID. +ID_TO_HHBLITS_AA = { + 0: "A", + 1: "C", # Also U. + 2: "D", # Also B. + 3: "E", # Also Z. + 4: "F", + 5: "G", + 6: "H", + 7: "I", + 8: "K", + 9: "L", + 10: "M", + 11: "N", + 12: "P", + 13: "Q", + 14: "R", + 15: "S", + 16: "T", + 17: "V", + 18: "W", + 19: "Y", + 20: "X", # Includes J and O. + 21: "-", +} + +restypes_with_x_and_gap = restypes + ["X", "-"] +MAP_HHBLITS_AATYPE_TO_OUR_AATYPE = tuple( + restypes_with_x_and_gap.index(ID_TO_HHBLITS_AA[i]) + for i in range(len(restypes_with_x_and_gap)) +) + + +def _make_standard_atom_mask() -> np.ndarray: + """Returns [num_res_types, num_atom_types] mask array.""" + # +1 to account for unknown (all 0s). + mask = np.zeros([restype_num + 1, atom_type_num], dtype=np.int32) + for restype, restype_letter in enumerate(restypes): + restype_name = restype_1to3[restype_letter] + atom_names = residue_atoms[restype_name] + for atom_name in atom_names: + atom_type = atom_order[atom_name] + mask[restype, atom_type] = 1 + return mask + + +STANDARD_ATOM_MASK = _make_standard_atom_mask() + + +# A one hot representation for the first and second atoms defining the axis +# of rotation for each chi-angle in each residue. +def chi_angle_atom(atom_index: int) -> np.ndarray: + """Define chi-angle rigid groups via one-hot representations.""" + chi_angles_index = {} + one_hots = [] + + for k, v in chi_angles_atoms.items(): + indices = [atom_types.index(s[atom_index]) for s in v] + indices.extend([-1] * (4 - len(indices))) + chi_angles_index[k] = indices + + for r in restypes: + res3 = restype_1to3[r] + one_hot = np.eye(atom_type_num)[chi_angles_index[res3]] + one_hots.append(one_hot) + + one_hots.append(np.zeros([4, atom_type_num])) # Add zeros for residue `X`. + one_hot = np.stack(one_hots, axis=0) + one_hot = np.transpose(one_hot, [0, 2, 1]) + + return one_hot + + +chi_atom_1_one_hot = chi_angle_atom(1) +chi_atom_2_one_hot = chi_angle_atom(2) + +# An array like chi_angles_atoms but using indices rather than names. +chi_angles_atom_indices = [chi_angles_atoms[restype_1to3[r]] for r in restypes] +chi_angles_atom_indices = tree.map_structure( + lambda atom_name: atom_order[atom_name], chi_angles_atom_indices +) +chi_angles_atom_indices = np.array( + [ + chi_atoms + ([[0, 0, 0, 0]] * (4 - len(chi_atoms))) + for chi_atoms in chi_angles_atom_indices + ] +) + +# Mapping from (res_name, atom_name) pairs to the atom's chi group index +# and atom index within that group. +chi_groups_for_atom = collections.defaultdict(list) +for res_name, chi_angle_atoms_for_res in chi_angles_atoms.items(): + for chi_group_i, chi_group in enumerate(chi_angle_atoms_for_res): + for atom_i, atom in enumerate(chi_group): + chi_groups_for_atom[(res_name, atom)].append((chi_group_i, atom_i)) +chi_groups_for_atom = dict(chi_groups_for_atom) + + +def _make_rigid_transformation_4x4(ex, ey, translation): + """Create a rigid 4x4 transformation matrix from two axes and transl.""" + # Normalize ex. + ex_normalized = ex / np.linalg.norm(ex) + + # make ey perpendicular to ex + ey_normalized = ey - np.dot(ey, ex_normalized) * ex_normalized + ey_normalized /= np.linalg.norm(ey_normalized) + + # compute ez as cross product + eznorm = np.cross(ex_normalized, ey_normalized) + m = np.stack( + [ex_normalized, ey_normalized, eznorm, translation] + ).transpose() + m = np.concatenate([m, [[0.0, 0.0, 0.0, 1.0]]], axis=0) + return m + + +# create an array with (restype, atomtype) --> rigid_group_idx +# and an array with (restype, atomtype, coord) for the atom positions +# and compute affine transformation matrices (4,4) from one rigid group to the +# previous group +restype_atom37_to_rigid_group = np.zeros([21, 37], dtype=np.int) +restype_atom37_mask = np.zeros([21, 37], dtype=np.float32) +restype_atom37_rigid_group_positions = np.zeros([21, 37, 3], dtype=np.float32) +restype_atom14_to_rigid_group = np.zeros([21, 14], dtype=np.int) +restype_atom14_mask = np.zeros([21, 14], dtype=np.float32) +restype_atom14_rigid_group_positions = np.zeros([21, 14, 3], dtype=np.float32) +restype_rigid_group_default_frame = np.zeros([21, 8, 4, 4], dtype=np.float32) + + +def _make_rigid_group_constants(): + """Fill the arrays above.""" + for restype, restype_letter in enumerate(restypes): + resname = restype_1to3[restype_letter] + for atomname, group_idx, atom_position in rigid_group_atom_positions[ + resname + ]: + atomtype = atom_order[atomname] + restype_atom37_to_rigid_group[restype, atomtype] = group_idx + restype_atom37_mask[restype, atomtype] = 1 + restype_atom37_rigid_group_positions[ + restype, atomtype, : + ] = atom_position + + atom14idx = restype_name_to_atom14_names[resname].index(atomname) + restype_atom14_to_rigid_group[restype, atom14idx] = group_idx + restype_atom14_mask[restype, atom14idx] = 1 + restype_atom14_rigid_group_positions[ + restype, atom14idx, : + ] = atom_position + + for restype, restype_letter in enumerate(restypes): + resname = restype_1to3[restype_letter] + atom_positions = { + name: np.array(pos) + for name, _, pos in rigid_group_atom_positions[resname] + } + + # backbone to backbone is the identity transform + restype_rigid_group_default_frame[restype, 0, :, :] = np.eye(4) + + # pre-omega-frame to backbone (currently dummy identity matrix) + restype_rigid_group_default_frame[restype, 1, :, :] = np.eye(4) + + # phi-frame to backbone + mat = _make_rigid_transformation_4x4( + ex=atom_positions["N"] - atom_positions["CA"], + ey=np.array([1.0, 0.0, 0.0]), + translation=atom_positions["N"], + ) + restype_rigid_group_default_frame[restype, 2, :, :] = mat + + # psi-frame to backbone + mat = _make_rigid_transformation_4x4( + ex=atom_positions["C"] - atom_positions["CA"], + ey=atom_positions["CA"] - atom_positions["N"], + translation=atom_positions["C"], + ) + restype_rigid_group_default_frame[restype, 3, :, :] = mat + + # chi1-frame to backbone + if chi_angles_mask[restype][0]: + base_atom_names = chi_angles_atoms[resname][0] + base_atom_positions = [ + atom_positions[name] for name in base_atom_names + ] + mat = _make_rigid_transformation_4x4( + ex=base_atom_positions[2] - base_atom_positions[1], + ey=base_atom_positions[0] - base_atom_positions[1], + translation=base_atom_positions[2], + ) + restype_rigid_group_default_frame[restype, 4, :, :] = mat + + # chi2-frame to chi1-frame + # chi3-frame to chi2-frame + # chi4-frame to chi3-frame + # luckily all rotation axes for the next frame start at (0,0,0) of the + # previous frame + for chi_idx in range(1, 4): + if chi_angles_mask[restype][chi_idx]: + axis_end_atom_name = chi_angles_atoms[resname][chi_idx][2] + axis_end_atom_position = atom_positions[axis_end_atom_name] + mat = _make_rigid_transformation_4x4( + ex=axis_end_atom_position, + ey=np.array([-1.0, 0.0, 0.0]), + translation=axis_end_atom_position, + ) + restype_rigid_group_default_frame[ + restype, 4 + chi_idx, :, : + ] = mat + + +_make_rigid_group_constants() + + +def make_atom14_dists_bounds( + overlap_tolerance=1.5, bond_length_tolerance_factor=15 +): + """compute upper and lower bounds for bonds to assess violations.""" + restype_atom14_bond_lower_bound = np.zeros([21, 14, 14], np.float32) + restype_atom14_bond_upper_bound = np.zeros([21, 14, 14], np.float32) + restype_atom14_bond_stddev = np.zeros([21, 14, 14], np.float32) + residue_bonds, residue_virtual_bonds, _ = load_stereo_chemical_props() + for restype, restype_letter in enumerate(restypes): + resname = restype_1to3[restype_letter] + atom_list = restype_name_to_atom14_names[resname] + + # create lower and upper bounds for clashes + for atom1_idx, atom1_name in enumerate(atom_list): + if not atom1_name: + continue + atom1_radius = van_der_waals_radius[atom1_name[0]] + for atom2_idx, atom2_name in enumerate(atom_list): + if (not atom2_name) or atom1_idx == atom2_idx: + continue + atom2_radius = van_der_waals_radius[atom2_name[0]] + lower = atom1_radius + atom2_radius - overlap_tolerance + upper = 1e10 + restype_atom14_bond_lower_bound[ + restype, atom1_idx, atom2_idx + ] = lower + restype_atom14_bond_lower_bound[ + restype, atom2_idx, atom1_idx + ] = lower + restype_atom14_bond_upper_bound[ + restype, atom1_idx, atom2_idx + ] = upper + restype_atom14_bond_upper_bound[ + restype, atom2_idx, atom1_idx + ] = upper + + # overwrite lower and upper bounds for bonds and angles + for b in residue_bonds[resname] + residue_virtual_bonds[resname]: + atom1_idx = atom_list.index(b.atom1_name) + atom2_idx = atom_list.index(b.atom2_name) + lower = b.length - bond_length_tolerance_factor * b.stddev + upper = b.length + bond_length_tolerance_factor * b.stddev + restype_atom14_bond_lower_bound[ + restype, atom1_idx, atom2_idx + ] = lower + restype_atom14_bond_lower_bound[ + restype, atom2_idx, atom1_idx + ] = lower + restype_atom14_bond_upper_bound[ + restype, atom1_idx, atom2_idx + ] = upper + restype_atom14_bond_upper_bound[ + restype, atom2_idx, atom1_idx + ] = upper + restype_atom14_bond_stddev[restype, atom1_idx, atom2_idx] = b.stddev + restype_atom14_bond_stddev[restype, atom2_idx, atom1_idx] = b.stddev + return { + "lower_bound": restype_atom14_bond_lower_bound, # shape (21,14,14) + "upper_bound": restype_atom14_bond_upper_bound, # shape (21,14,14) + "stddev": restype_atom14_bond_stddev, # shape (21,14,14) + } + + +restype_atom14_ambiguous_atoms = np.zeros((21, 14), dtype=np.float32) +restype_atom14_ambiguous_atoms_swap_idx = np.tile( + np.arange(14, dtype=np.int), (21, 1) +) + + +def _make_atom14_ambiguity_feats(): + for res, pairs in residue_atom_renaming_swaps.items(): + res_idx = restype_order[restype_3to1[res]] + for atom1, atom2 in pairs.items(): + atom1_idx = restype_name_to_atom14_names[res].index(atom1) + atom2_idx = restype_name_to_atom14_names[res].index(atom2) + restype_atom14_ambiguous_atoms[res_idx, atom1_idx] = 1 + restype_atom14_ambiguous_atoms[res_idx, atom2_idx] = 1 + restype_atom14_ambiguous_atoms_swap_idx[ + res_idx, atom1_idx + ] = atom2_idx + restype_atom14_ambiguous_atoms_swap_idx[ + res_idx, atom2_idx + ] = atom1_idx + + +_make_atom14_ambiguity_feats() + + +def aatype_to_str_sequence(aatype): + return ''.join([ + restypes_with_x[aatype[i]] + for i in range(len(aatype)) + ]) diff --git a/openfold/resources/__init__.py b/openfold/resources/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/openfold/utils/feats.py b/openfold/utils/feats.py new file mode 100644 index 0000000..527141e --- /dev/null +++ b/openfold/utils/feats.py @@ -0,0 +1,274 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import math + +import numpy as np +import torch +import torch.nn as nn +from typing import Dict + +from openfold.np import protein +import openfold.np.residue_constants as rc +from openfold.utils.rigid_utils import Rotation, Rigid +from openfold.utils.tensor_utils import ( + batched_gather, + one_hot, + tree_map, + tensor_tree_map, +) + + +def pseudo_beta_fn(aatype, all_atom_positions, all_atom_masks): + is_gly = aatype == rc.restype_order["G"] + ca_idx = rc.atom_order["CA"] + cb_idx = rc.atom_order["CB"] + pseudo_beta = torch.where( + is_gly[..., None].expand(*((-1,) * len(is_gly.shape)), 3), + all_atom_positions[..., ca_idx, :], + all_atom_positions[..., cb_idx, :], + ) + + if all_atom_masks is not None: + pseudo_beta_mask = torch.where( + is_gly, + all_atom_masks[..., ca_idx], + all_atom_masks[..., cb_idx], + ) + return pseudo_beta, pseudo_beta_mask + else: + return pseudo_beta + + +def atom14_to_atom37(atom14, batch): + atom37_data = batched_gather( + atom14, + batch["residx_atom37_to_atom14"], + dim=-2, + no_batch_dims=len(atom14.shape[:-2]), + ) + + atom37_data = atom37_data * batch["atom37_atom_exists"][..., None] + + return atom37_data + + +def build_template_angle_feat(template_feats): + template_aatype = template_feats["template_aatype"] + torsion_angles_sin_cos = template_feats["template_torsion_angles_sin_cos"] + alt_torsion_angles_sin_cos = template_feats[ + "template_alt_torsion_angles_sin_cos" + ] + torsion_angles_mask = template_feats["template_torsion_angles_mask"] + template_angle_feat = torch.cat( + [ + nn.functional.one_hot(template_aatype, 22), + torsion_angles_sin_cos.reshape( + *torsion_angles_sin_cos.shape[:-2], 14 + ), + alt_torsion_angles_sin_cos.reshape( + *alt_torsion_angles_sin_cos.shape[:-2], 14 + ), + torsion_angles_mask, + ], + dim=-1, + ) + + return template_angle_feat + + +def build_template_pair_feat( + batch, + min_bin, max_bin, no_bins, + use_unit_vector=False, + eps=1e-20, inf=1e8 +): + template_mask = batch["template_pseudo_beta_mask"] + template_mask_2d = template_mask[..., None] * template_mask[..., None, :] + + # Compute distogram (this seems to differ slightly from Alg. 5) + tpb = batch["template_pseudo_beta"] + dgram = torch.sum( + (tpb[..., None, :] - tpb[..., None, :, :]) ** 2, dim=-1, keepdim=True + ) + lower = torch.linspace(min_bin, max_bin, no_bins, device=tpb.device) ** 2 + upper = torch.cat([lower[1:], lower.new_tensor([inf])], dim=-1) + dgram = ((dgram > lower) * (dgram < upper)).type(dgram.dtype) + + to_concat = [dgram, template_mask_2d[..., None]] + + aatype_one_hot = nn.functional.one_hot( + batch["template_aatype"], + rc.restype_num + 2, + ) + + n_res = batch["template_aatype"].shape[-1] + to_concat.append( + aatype_one_hot[..., None, :, :].expand( + *aatype_one_hot.shape[:-2], n_res, -1, -1 + ) + ) + to_concat.append( + aatype_one_hot[..., None, :].expand( + *aatype_one_hot.shape[:-2], -1, n_res, -1 + ) + ) + + n, ca, c = [rc.atom_order[a] for a in ["N", "CA", "C"]] + rigids = Rigid.make_transform_from_reference( + n_xyz=batch["template_all_atom_positions"][..., n, :], + ca_xyz=batch["template_all_atom_positions"][..., ca, :], + c_xyz=batch["template_all_atom_positions"][..., c, :], + eps=eps, + ) + points = rigids.get_trans()[..., None, :, :] + rigid_vec = rigids[..., None].invert_apply(points) + + inv_distance_scalar = torch.rsqrt(eps + torch.sum(rigid_vec ** 2, dim=-1)) + + t_aa_masks = batch["template_all_atom_mask"] + template_mask = ( + t_aa_masks[..., n] * t_aa_masks[..., ca] * t_aa_masks[..., c] + ) + template_mask_2d = template_mask[..., None] * template_mask[..., None, :] + + inv_distance_scalar = inv_distance_scalar * template_mask_2d + unit_vector = rigid_vec * inv_distance_scalar[..., None] + + if(not use_unit_vector): + unit_vector = unit_vector * 0. + + to_concat.extend(torch.unbind(unit_vector[..., None, :], dim=-1)) + to_concat.append(template_mask_2d[..., None]) + + act = torch.cat(to_concat, dim=-1) + act = act * template_mask_2d[..., None] + + return act + + +def build_extra_msa_feat(batch): + msa_1hot = nn.functional.one_hot(batch["extra_msa"], 23) + msa_feat = [ + msa_1hot, + batch["extra_has_deletion"].unsqueeze(-1), + batch["extra_deletion_value"].unsqueeze(-1), + ] + return torch.cat(msa_feat, dim=-1) + + +def torsion_angles_to_frames( + r: Rigid, + alpha: torch.Tensor, + aatype: torch.Tensor, + rrgdf: torch.Tensor, +): + # [*, N, 8, 4, 4] + default_4x4 = rrgdf[aatype, ...] + + # [*, N, 8] transformations, i.e. + # One [*, N, 8, 3, 3] rotation matrix and + # One [*, N, 8, 3] translation matrix + default_r = r.from_tensor_4x4(default_4x4) + + bb_rot = alpha.new_zeros((*((1,) * len(alpha.shape[:-1])), 2)) + bb_rot[..., 1] = 1 + + # [*, N, 8, 2] + alpha = torch.cat( + [bb_rot.expand(*alpha.shape[:-2], -1, -1), alpha], dim=-2 + ) + + # [*, N, 8, 3, 3] + # Produces rotation matrices of the form: + # [ + # [1, 0 , 0 ], + # [0, a_2,-a_1], + # [0, a_1, a_2] + # ] + # This follows the original code rather than the supplement, which uses + # different indices. + + all_rots = alpha.new_zeros(default_r.get_rots().get_rot_mats().shape) + all_rots[..., 0, 0] = 1 + all_rots[..., 1, 1] = alpha[..., 1] + all_rots[..., 1, 2] = -alpha[..., 0] + all_rots[..., 2, 1:] = alpha + + all_rots = Rigid(Rotation(rot_mats=all_rots), None) + + all_frames = default_r.compose(all_rots) + + chi2_frame_to_frame = all_frames[..., 5] + chi3_frame_to_frame = all_frames[..., 6] + chi4_frame_to_frame = all_frames[..., 7] + + chi1_frame_to_bb = all_frames[..., 4] + chi2_frame_to_bb = chi1_frame_to_bb.compose(chi2_frame_to_frame) + chi3_frame_to_bb = chi2_frame_to_bb.compose(chi3_frame_to_frame) + chi4_frame_to_bb = chi3_frame_to_bb.compose(chi4_frame_to_frame) + + all_frames_to_bb = Rigid.cat( + [ + all_frames[..., :5], + chi2_frame_to_bb.unsqueeze(-1), + chi3_frame_to_bb.unsqueeze(-1), + chi4_frame_to_bb.unsqueeze(-1), + ], + dim=-1, + ) + + all_frames_to_global = r[..., None].compose(all_frames_to_bb) + + return all_frames_to_global + + +def frames_and_literature_positions_to_atom14_pos( + r: Rigid, + aatype: torch.Tensor, + default_frames, + group_idx, + atom_mask, + lit_positions, +): + # [*, N, 14, 4, 4] + default_4x4 = default_frames[aatype, ...] + + # [*, N, 14] + group_mask = group_idx[aatype, ...] + + # [*, N, 14, 8] + group_mask = nn.functional.one_hot( + group_mask, + num_classes=default_frames.shape[-3], + ) + + # [*, N, 14, 8] + t_atoms_to_global = r[..., None, :] * group_mask + + # [*, N, 14] + t_atoms_to_global = t_atoms_to_global.map_tensor_fn( + lambda x: torch.sum(x, dim=-1) + ) + + # [*, N, 14, 1] + atom_mask = atom_mask[aatype, ...].unsqueeze(-1) + + # [*, N, 14, 3] + lit_positions = lit_positions[aatype, ...] + pred_positions = t_atoms_to_global.apply(lit_positions) + pred_positions = pred_positions * atom_mask + + return pred_positions diff --git a/openfold/utils/loss.py b/openfold/utils/loss.py new file mode 100644 index 0000000..c17860f --- /dev/null +++ b/openfold/utils/loss.py @@ -0,0 +1,1614 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from functools import partial +import logging +import ml_collections +import numpy as np +import torch +import torch.nn as nn +from torch.distributions.bernoulli import Bernoulli +from typing import Dict, Optional, Tuple + +from openfold.np import residue_constants +from openfold.utils import feats +from openfold.utils.rigid_utils import Rotation, Rigid +from openfold.utils.tensor_utils import ( + tree_map, + tensor_tree_map, + masked_mean, + permute_final_dims, + batched_gather, +) + + +def softmax_cross_entropy(logits, labels): + loss = -1 * torch.sum( + labels * torch.nn.functional.log_softmax(logits, dim=-1), + dim=-1, + ) + return loss + + +def sigmoid_cross_entropy(logits, labels): + logits_dtype = logits.dtype + logits = logits.double() + labels = labels.double() + log_p = torch.nn.functional.logsigmoid(logits) + # log_p = torch.log(torch.sigmoid(logits)) + log_not_p = torch.nn.functional.logsigmoid(-1 * logits) + # log_not_p = torch.log(torch.sigmoid(-logits)) + loss = (-1. * labels) * log_p - (1. - labels) * log_not_p + loss = loss.to(dtype=logits_dtype) + return loss + + +def torsion_angle_loss( + a, # [*, N, 7, 2] + a_gt, # [*, N, 7, 2] + a_alt_gt, # [*, N, 7, 2] +): + # [*, N, 7] + norm = torch.norm(a, dim=-1) + + # [*, N, 7, 2] + a = a / norm.unsqueeze(-1) + + # [*, N, 7] + diff_norm_gt = torch.norm(a - a_gt, dim=-1) + diff_norm_alt_gt = torch.norm(a - a_alt_gt, dim=-1) + min_diff = torch.minimum(diff_norm_gt ** 2, diff_norm_alt_gt ** 2) + + # [*] + l_torsion = torch.mean(min_diff, dim=(-1, -2)) + l_angle_norm = torch.mean(torch.abs(norm - 1), dim=(-1, -2)) + + an_weight = 0.02 + return l_torsion + an_weight * l_angle_norm + + +def compute_fape( + pred_frames: Rigid, + target_frames: Rigid, + frames_mask: torch.Tensor, + pred_positions: torch.Tensor, + target_positions: torch.Tensor, + positions_mask: torch.Tensor, + length_scale: float, + l1_clamp_distance: Optional[float] = None, + eps=1e-8, +) -> torch.Tensor: + """ + Computes FAPE loss. + + Args: + pred_frames: + [*, N_frames] Rigid object of predicted frames + target_frames: + [*, N_frames] Rigid object of ground truth frames + frames_mask: + [*, N_frames] binary mask for the frames + pred_positions: + [*, N_pts, 3] predicted atom positions + target_positions: + [*, N_pts, 3] ground truth positions + positions_mask: + [*, N_pts] positions mask + length_scale: + Length scale by which the loss is divided + l1_clamp_distance: + Cutoff above which distance errors are disregarded + eps: + Small value used to regularize denominators + Returns: + [*] loss tensor + """ + # [*, N_frames, N_pts, 3] + local_pred_pos = pred_frames.invert()[..., None].apply( + pred_positions[..., None, :, :], + ) + local_target_pos = target_frames.invert()[..., None].apply( + target_positions[..., None, :, :], + ) + + error_dist = torch.sqrt( + torch.sum((local_pred_pos - local_target_pos) ** 2, dim=-1) + eps + ) + + if l1_clamp_distance is not None: + error_dist = torch.clamp(error_dist, min=0, max=l1_clamp_distance) + + normed_error = error_dist / length_scale + normed_error = normed_error * frames_mask[..., None] + normed_error = normed_error * positions_mask[..., None, :] + + # FP16-friendly averaging. Roughly equivalent to: + # + # norm_factor = ( + # torch.sum(frames_mask, dim=-1) * + # torch.sum(positions_mask, dim=-1) + # ) + # normed_error = torch.sum(normed_error, dim=(-1, -2)) / (eps + norm_factor) + # + # ("roughly" because eps is necessarily duplicated in the latter) + normed_error = torch.sum(normed_error, dim=-1) + normed_error = ( + normed_error / (eps + torch.sum(frames_mask, dim=-1))[..., None] + ) + normed_error = torch.sum(normed_error, dim=-1) + normed_error = normed_error / (eps + torch.sum(positions_mask, dim=-1)) + + return normed_error + + +def backbone_loss( + backbone_rigid_tensor: torch.Tensor, + backbone_rigid_mask: torch.Tensor, + traj: torch.Tensor, + use_clamped_fape: Optional[torch.Tensor] = None, + clamp_distance: float = 10.0, + loss_unit_distance: float = 10.0, + eps: float = 1e-4, + **kwargs, +) -> torch.Tensor: + pred_aff = Rigid.from_tensor_7(traj) + pred_aff = Rigid( + Rotation(rot_mats=pred_aff.get_rots().get_rot_mats(), quats=None), + pred_aff.get_trans(), + ) + + # DISCREPANCY: DeepMind somehow gets a hold of a tensor_7 version of + # backbone tensor, normalizes it, and then turns it back to a rotation + # matrix. To avoid a potentially numerically unstable rotation matrix + # to quaternion conversion, we just use the original rotation matrix + # outright. This one hasn't been composed a bunch of times, though, so + # it might be fine. + gt_aff = Rigid.from_tensor_4x4(backbone_rigid_tensor) + + fape_loss = compute_fape( + pred_aff, + gt_aff[None], + backbone_rigid_mask[None], + pred_aff.get_trans(), + gt_aff[None].get_trans(), + backbone_rigid_mask[None], + l1_clamp_distance=clamp_distance, + length_scale=loss_unit_distance, + eps=eps, + ) + if use_clamped_fape is not None: + unclamped_fape_loss = compute_fape( + pred_aff, + gt_aff[None], + backbone_rigid_mask[None], + pred_aff.get_trans(), + gt_aff[None].get_trans(), + backbone_rigid_mask[None], + l1_clamp_distance=None, + length_scale=loss_unit_distance, + eps=eps, + ) + + fape_loss = fape_loss * use_clamped_fape + unclamped_fape_loss * ( + 1 - use_clamped_fape + ) + + # Average over the batch dimension + fape_loss = torch.mean(fape_loss) + + return fape_loss + + +def sidechain_loss( + sidechain_frames: torch.Tensor, + sidechain_atom_pos: torch.Tensor, + rigidgroups_gt_frames: torch.Tensor, + rigidgroups_alt_gt_frames: torch.Tensor, + rigidgroups_gt_exists: torch.Tensor, + renamed_atom14_gt_positions: torch.Tensor, + renamed_atom14_gt_exists: torch.Tensor, + alt_naming_is_better: torch.Tensor, + clamp_distance: float = 10.0, + length_scale: float = 10.0, + eps: float = 1e-4, + **kwargs, +) -> torch.Tensor: + renamed_gt_frames = ( + 1.0 - alt_naming_is_better[..., None, None, None] + ) * rigidgroups_gt_frames + alt_naming_is_better[ + ..., None, None, None + ] * rigidgroups_alt_gt_frames + + # Steamroll the inputs + sidechain_frames = sidechain_frames[-1] + batch_dims = sidechain_frames.shape[:-4] + sidechain_frames = sidechain_frames.view(*batch_dims, -1, 4, 4) + sidechain_frames = Rigid.from_tensor_4x4(sidechain_frames) + renamed_gt_frames = renamed_gt_frames.view(*batch_dims, -1, 4, 4) + renamed_gt_frames = Rigid.from_tensor_4x4(renamed_gt_frames) + rigidgroups_gt_exists = rigidgroups_gt_exists.reshape(*batch_dims, -1) + sidechain_atom_pos = sidechain_atom_pos[-1] + sidechain_atom_pos = sidechain_atom_pos.view(*batch_dims, -1, 3) + renamed_atom14_gt_positions = renamed_atom14_gt_positions.view( + *batch_dims, -1, 3 + ) + renamed_atom14_gt_exists = renamed_atom14_gt_exists.view(*batch_dims, -1) + + fape = compute_fape( + sidechain_frames, + renamed_gt_frames, + rigidgroups_gt_exists, + sidechain_atom_pos, + renamed_atom14_gt_positions, + renamed_atom14_gt_exists, + l1_clamp_distance=clamp_distance, + length_scale=length_scale, + eps=eps, + ) + + return fape + + +def fape_loss( + out: Dict[str, torch.Tensor], + batch: Dict[str, torch.Tensor], + config: ml_collections.ConfigDict, +) -> torch.Tensor: + bb_loss = backbone_loss( + traj=out["sm"]["frames"], + **{**batch, **config.backbone}, + ) + + sc_loss = sidechain_loss( + out["sm"]["sidechain_frames"], + out["sm"]["positions"], + **{**batch, **config.sidechain}, + ) + + loss = config.backbone.weight * bb_loss + config.sidechain.weight * sc_loss + + # Average over the batch dimension + loss = torch.mean(loss) + + return loss + + +def supervised_chi_loss( + angles_sin_cos: torch.Tensor, + unnormalized_angles_sin_cos: torch.Tensor, + aatype: torch.Tensor, + seq_mask: torch.Tensor, + chi_mask: torch.Tensor, + chi_angles_sin_cos: torch.Tensor, + chi_weight: float, + angle_norm_weight: float, + eps=1e-6, + **kwargs, +) -> torch.Tensor: + """ + Implements Algorithm 27 (torsionAngleLoss) + + Args: + angles_sin_cos: + [*, N, 7, 2] predicted angles + unnormalized_angles_sin_cos: + The same angles, but unnormalized + aatype: + [*, N] residue indices + seq_mask: + [*, N] sequence mask + chi_mask: + [*, N, 7] angle mask + chi_angles_sin_cos: + [*, N, 7, 2] ground truth angles + chi_weight: + Weight for the angle component of the loss + angle_norm_weight: + Weight for the normalization component of the loss + Returns: + [*] loss tensor + """ + pred_angles = angles_sin_cos[..., 3:, :] + residue_type_one_hot = torch.nn.functional.one_hot( + aatype, + residue_constants.restype_num + 1, + ) + chi_pi_periodic = torch.einsum( + "...ij,jk->ik", + residue_type_one_hot.type(angles_sin_cos.dtype), + angles_sin_cos.new_tensor(residue_constants.chi_pi_periodic), + ) + + true_chi = chi_angles_sin_cos[None] + + shifted_mask = (1 - 2 * chi_pi_periodic).unsqueeze(-1) + true_chi_shifted = shifted_mask * true_chi + sq_chi_error = torch.sum((true_chi - pred_angles) ** 2, dim=-1) + sq_chi_error_shifted = torch.sum( + (true_chi_shifted - pred_angles) ** 2, dim=-1 + ) + sq_chi_error = torch.minimum(sq_chi_error, sq_chi_error_shifted) + + # The ol' switcheroo + sq_chi_error = sq_chi_error.permute( + *range(len(sq_chi_error.shape))[1:-2], 0, -2, -1 + ) + + sq_chi_loss = masked_mean( + chi_mask[..., None, :, :], sq_chi_error, dim=(-1, -2, -3) + ) + + loss = chi_weight * sq_chi_loss + + angle_norm = torch.sqrt( + torch.sum(unnormalized_angles_sin_cos ** 2, dim=-1) + eps + ) + norm_error = torch.abs(angle_norm - 1.0) + norm_error = norm_error.permute( + *range(len(norm_error.shape))[1:-2], 0, -2, -1 + ) + angle_norm_loss = masked_mean( + seq_mask[..., None, :, None], norm_error, dim=(-1, -2, -3) + ) + + loss = loss + angle_norm_weight * angle_norm_loss + + # Average over the batch dimension + loss = torch.mean(loss) + + return loss + + +def compute_plddt(logits: torch.Tensor) -> torch.Tensor: + num_bins = logits.shape[-1] + bin_width = 1.0 / num_bins + bounds = torch.arange( + start=0.5 * bin_width, end=1.0, step=bin_width, device=logits.device + ) + probs = torch.nn.functional.softmax(logits, dim=-1) + pred_lddt_ca = torch.sum( + probs * bounds.view(*((1,) * len(probs.shape[:-1])), *bounds.shape), + dim=-1, + ) + return pred_lddt_ca * 100 + + +def lddt( + all_atom_pred_pos: torch.Tensor, + all_atom_positions: torch.Tensor, + all_atom_mask: torch.Tensor, + cutoff: float = 15.0, + eps: float = 1e-10, + per_residue: bool = True, +) -> torch.Tensor: + n = all_atom_mask.shape[-2] + dmat_true = torch.sqrt( + eps + + torch.sum( + ( + all_atom_positions[..., None, :] + - all_atom_positions[..., None, :, :] + ) + ** 2, + dim=-1, + ) + ) + + dmat_pred = torch.sqrt( + eps + + torch.sum( + ( + all_atom_pred_pos[..., None, :] + - all_atom_pred_pos[..., None, :, :] + ) + ** 2, + dim=-1, + ) + ) + dists_to_score = ( + (dmat_true < cutoff) + * all_atom_mask + * permute_final_dims(all_atom_mask, (1, 0)) + * (1.0 - torch.eye(n, device=all_atom_mask.device)) + ) + + dist_l1 = torch.abs(dmat_true - dmat_pred) + + score = ( + (dist_l1 < 0.5).type(dist_l1.dtype) + + (dist_l1 < 1.0).type(dist_l1.dtype) + + (dist_l1 < 2.0).type(dist_l1.dtype) + + (dist_l1 < 4.0).type(dist_l1.dtype) + ) + score = score * 0.25 + + dims = (-1,) if per_residue else (-2, -1) + norm = 1.0 / (eps + torch.sum(dists_to_score, dim=dims)) + score = norm * (eps + torch.sum(dists_to_score * score, dim=dims)) + + return score + + +def lddt_ca( + all_atom_pred_pos: torch.Tensor, + all_atom_positions: torch.Tensor, + all_atom_mask: torch.Tensor, + cutoff: float = 15.0, + eps: float = 1e-10, + per_residue: bool = True, +) -> torch.Tensor: + ca_pos = residue_constants.atom_order["CA"] + all_atom_pred_pos = all_atom_pred_pos[..., ca_pos, :] + all_atom_positions = all_atom_positions[..., ca_pos, :] + all_atom_mask = all_atom_mask[..., ca_pos : (ca_pos + 1)] # keep dim + + return lddt( + all_atom_pred_pos, + all_atom_positions, + all_atom_mask, + cutoff=cutoff, + eps=eps, + per_residue=per_residue, + ) + + +def lddt_loss( + logits: torch.Tensor, + all_atom_pred_pos: torch.Tensor, + all_atom_positions: torch.Tensor, + all_atom_mask: torch.Tensor, + resolution: torch.Tensor, + cutoff: float = 15.0, + no_bins: int = 50, + min_resolution: float = 0.1, + max_resolution: float = 3.0, + eps: float = 1e-10, + **kwargs, +) -> torch.Tensor: + n = all_atom_mask.shape[-2] + + ca_pos = residue_constants.atom_order["CA"] + all_atom_pred_pos = all_atom_pred_pos[..., ca_pos, :] + all_atom_positions = all_atom_positions[..., ca_pos, :] + all_atom_mask = all_atom_mask[..., ca_pos : (ca_pos + 1)] # keep dim + + score = lddt( + all_atom_pred_pos, + all_atom_positions, + all_atom_mask, + cutoff=cutoff, + eps=eps + ) + + score = score.detach() + + bin_index = torch.floor(score * no_bins).long() + bin_index = torch.clamp(bin_index, max=(no_bins - 1)) + lddt_ca_one_hot = torch.nn.functional.one_hot( + bin_index, num_classes=no_bins + ) + + errors = softmax_cross_entropy(logits, lddt_ca_one_hot) + all_atom_mask = all_atom_mask.squeeze(-1) + loss = torch.sum(errors * all_atom_mask, dim=-1) / ( + eps + torch.sum(all_atom_mask, dim=-1) + ) + + loss = loss * ( + (resolution >= min_resolution) & (resolution <= max_resolution) + ) + + # Average over the batch dimension + loss = torch.mean(loss) + + return loss + + +def distogram_loss( + logits, + pseudo_beta, + pseudo_beta_mask, + min_bin=2.3125, + max_bin=21.6875, + no_bins=64, + eps=1e-6, + **kwargs, +): + boundaries = torch.linspace( + min_bin, + max_bin, + no_bins - 1, + device=logits.device, + ) + boundaries = boundaries ** 2 + + dists = torch.sum( + (pseudo_beta[..., None, :] - pseudo_beta[..., None, :, :]) ** 2, + dim=-1, + keepdims=True, + ) + + true_bins = torch.sum(dists > boundaries, dim=-1) + + errors = softmax_cross_entropy( + logits, + torch.nn.functional.one_hot(true_bins, no_bins), + ) + + square_mask = pseudo_beta_mask[..., None] * pseudo_beta_mask[..., None, :] + + # FP16-friendly sum. Equivalent to: + # mean = (torch.sum(errors * square_mask, dim=(-1, -2)) / + # (eps + torch.sum(square_mask, dim=(-1, -2)))) + denom = eps + torch.sum(square_mask, dim=(-1, -2)) + mean = errors * square_mask + mean = torch.sum(mean, dim=-1) + mean = mean / denom[..., None] + mean = torch.sum(mean, dim=-1) + + # Average over the batch dimensions + mean = torch.mean(mean) + + return mean + + +def _calculate_bin_centers(boundaries: torch.Tensor): + step = boundaries[1] - boundaries[0] + bin_centers = boundaries + step / 2 + bin_centers = torch.cat( + [bin_centers, (bin_centers[-1] + step).unsqueeze(-1)], dim=0 + ) + return bin_centers + + +def _calculate_expected_aligned_error( + alignment_confidence_breaks: torch.Tensor, + aligned_distance_error_probs: torch.Tensor, +) -> Tuple[torch.Tensor, torch.Tensor]: + bin_centers = _calculate_bin_centers(alignment_confidence_breaks) + return ( + torch.sum(aligned_distance_error_probs * bin_centers, dim=-1), + bin_centers[-1], + ) + + +def compute_predicted_aligned_error( + logits: torch.Tensor, + max_bin: int = 31, + no_bins: int = 64, + **kwargs, +) -> Dict[str, torch.Tensor]: + """Computes aligned confidence metrics from logits. + + Args: + logits: [*, num_res, num_res, num_bins] the logits output from + PredictedAlignedErrorHead. + max_bin: Maximum bin value + no_bins: Number of bins + Returns: + aligned_confidence_probs: [*, num_res, num_res, num_bins] the predicted + aligned error probabilities over bins for each residue pair. + predicted_aligned_error: [*, num_res, num_res] the expected aligned distance + error for each pair of residues. + max_predicted_aligned_error: [*] the maximum predicted error possible. + """ + boundaries = torch.linspace( + 0, max_bin, steps=(no_bins - 1), device=logits.device + ) + + aligned_confidence_probs = torch.nn.functional.softmax(logits, dim=-1) + ( + predicted_aligned_error, + max_predicted_aligned_error, + ) = _calculate_expected_aligned_error( + alignment_confidence_breaks=boundaries, + aligned_distance_error_probs=aligned_confidence_probs, + ) + + return { + "aligned_confidence_probs": aligned_confidence_probs, + "predicted_aligned_error": predicted_aligned_error, + "max_predicted_aligned_error": max_predicted_aligned_error, + } + + +def compute_tm( + logits: torch.Tensor, + residue_weights: Optional[torch.Tensor] = None, + max_bin: int = 31, + no_bins: int = 64, + eps: float = 1e-8, + **kwargs, +) -> torch.Tensor: + if residue_weights is None: + residue_weights = logits.new_ones(logits.shape[-2]) + + boundaries = torch.linspace( + 0, max_bin, steps=(no_bins - 1), device=logits.device + ) + + bin_centers = _calculate_bin_centers(boundaries) + torch.sum(residue_weights) + n = logits.shape[-2] + clipped_n = max(n, 19) + + d0 = 1.24 * (clipped_n - 15) ** (1.0 / 3) - 1.8 + + probs = torch.nn.functional.softmax(logits, dim=-1) + + tm_per_bin = 1.0 / (1 + (bin_centers ** 2) / (d0 ** 2)) + predicted_tm_term = torch.sum(probs * tm_per_bin, dim=-1) + + normed_residue_mask = residue_weights / (eps + residue_weights.sum()) + per_alignment = torch.sum(predicted_tm_term * normed_residue_mask, dim=-1) + weighted = per_alignment * residue_weights + argmax = (weighted == torch.max(weighted)).nonzero()[0] + return per_alignment[tuple(argmax)] + + +def tm_loss( + logits, + final_affine_tensor, + backbone_rigid_tensor, + backbone_rigid_mask, + resolution, + max_bin=31, + no_bins=64, + min_resolution: float = 0.1, + max_resolution: float = 3.0, + eps=1e-8, + **kwargs, +): + pred_affine = Rigid.from_tensor_7(final_affine_tensor) + backbone_rigid = Rigid.from_tensor_4x4(backbone_rigid_tensor) + + def _points(affine): + pts = affine.get_trans()[..., None, :, :] + return affine.invert()[..., None].apply(pts) + + sq_diff = torch.sum( + (_points(pred_affine) - _points(backbone_rigid)) ** 2, dim=-1 + ) + + sq_diff = sq_diff.detach() + + boundaries = torch.linspace( + 0, max_bin, steps=(no_bins - 1), device=logits.device + ) + boundaries = boundaries ** 2 + true_bins = torch.sum(sq_diff[..., None] > boundaries, dim=-1) + + errors = softmax_cross_entropy( + logits, torch.nn.functional.one_hot(true_bins, no_bins) + ) + + square_mask = ( + backbone_rigid_mask[..., None] * backbone_rigid_mask[..., None, :] + ) + + loss = torch.sum(errors * square_mask, dim=-1) + scale = 0.5 # hack to help FP16 training along + denom = eps + torch.sum(scale * square_mask, dim=(-1, -2)) + loss = loss / denom[..., None] + loss = torch.sum(loss, dim=-1) + loss = loss * scale + + loss = loss * ( + (resolution >= min_resolution) & (resolution <= max_resolution) + ) + + # Average over the loss dimension + loss = torch.mean(loss) + + return loss + + +def between_residue_bond_loss( + pred_atom_positions: torch.Tensor, # (*, N, 37/14, 3) + pred_atom_mask: torch.Tensor, # (*, N, 37/14) + residue_index: torch.Tensor, # (*, N) + aatype: torch.Tensor, # (*, N) + tolerance_factor_soft=12.0, + tolerance_factor_hard=12.0, + eps=1e-6, +) -> Dict[str, torch.Tensor]: + """Flat-bottom loss to penalize structural violations between residues. + + This is a loss penalizing any violation of the geometry around the peptide + bond between consecutive amino acids. This loss corresponds to + Jumper et al. (2021) Suppl. Sec. 1.9.11, eq 44, 45. + + Args: + pred_atom_positions: Atom positions in atom37/14 representation + pred_atom_mask: Atom mask in atom37/14 representation + residue_index: Residue index for given amino acid, this is assumed to be + monotonically increasing. + aatype: Amino acid type of given residue + tolerance_factor_soft: soft tolerance factor measured in standard deviations + of pdb distributions + tolerance_factor_hard: hard tolerance factor measured in standard deviations + of pdb distributions + + Returns: + Dict containing: + * 'c_n_loss_mean': Loss for peptide bond length violations + * 'ca_c_n_loss_mean': Loss for violations of bond angle around C spanned + by CA, C, N + * 'c_n_ca_loss_mean': Loss for violations of bond angle around N spanned + by C, N, CA + * 'per_residue_loss_sum': sum of all losses for each residue + * 'per_residue_violation_mask': mask denoting all residues with violation + present. + """ + # Get the positions of the relevant backbone atoms. + this_ca_pos = pred_atom_positions[..., :-1, 1, :] + this_ca_mask = pred_atom_mask[..., :-1, 1] + this_c_pos = pred_atom_positions[..., :-1, 2, :] + this_c_mask = pred_atom_mask[..., :-1, 2] + next_n_pos = pred_atom_positions[..., 1:, 0, :] + next_n_mask = pred_atom_mask[..., 1:, 0] + next_ca_pos = pred_atom_positions[..., 1:, 1, :] + next_ca_mask = pred_atom_mask[..., 1:, 1] + has_no_gap_mask = (residue_index[..., 1:] - residue_index[..., :-1]) == 1.0 + + # Compute loss for the C--N bond. + c_n_bond_length = torch.sqrt( + eps + torch.sum((this_c_pos - next_n_pos) ** 2, dim=-1) + ) + + # The C-N bond to proline has slightly different length because of the ring. + next_is_proline = aatype[..., 1:] == residue_constants.resname_to_idx["PRO"] + gt_length = ( + ~next_is_proline + ) * residue_constants.between_res_bond_length_c_n[ + 0 + ] + next_is_proline * residue_constants.between_res_bond_length_c_n[ + 1 + ] + gt_stddev = ( + ~next_is_proline + ) * residue_constants.between_res_bond_length_stddev_c_n[ + 0 + ] + next_is_proline * residue_constants.between_res_bond_length_stddev_c_n[ + 1 + ] + c_n_bond_length_error = torch.sqrt(eps + (c_n_bond_length - gt_length) ** 2) + c_n_loss_per_residue = torch.nn.functional.relu( + c_n_bond_length_error - tolerance_factor_soft * gt_stddev + ) + mask = this_c_mask * next_n_mask * has_no_gap_mask + c_n_loss = torch.sum(mask * c_n_loss_per_residue, dim=-1) / ( + torch.sum(mask, dim=-1) + eps + ) + c_n_violation_mask = mask * ( + c_n_bond_length_error > (tolerance_factor_hard * gt_stddev) + ) + + # Compute loss for the angles. + ca_c_bond_length = torch.sqrt( + eps + torch.sum((this_ca_pos - this_c_pos) ** 2, dim=-1) + ) + n_ca_bond_length = torch.sqrt( + eps + torch.sum((next_n_pos - next_ca_pos) ** 2, dim=-1) + ) + + c_ca_unit_vec = (this_ca_pos - this_c_pos) / ca_c_bond_length[..., None] + c_n_unit_vec = (next_n_pos - this_c_pos) / c_n_bond_length[..., None] + n_ca_unit_vec = (next_ca_pos - next_n_pos) / n_ca_bond_length[..., None] + + ca_c_n_cos_angle = torch.sum(c_ca_unit_vec * c_n_unit_vec, dim=-1) + gt_angle = residue_constants.between_res_cos_angles_ca_c_n[0] + gt_stddev = residue_constants.between_res_bond_length_stddev_c_n[0] + ca_c_n_cos_angle_error = torch.sqrt( + eps + (ca_c_n_cos_angle - gt_angle) ** 2 + ) + ca_c_n_loss_per_residue = torch.nn.functional.relu( + ca_c_n_cos_angle_error - tolerance_factor_soft * gt_stddev + ) + mask = this_ca_mask * this_c_mask * next_n_mask * has_no_gap_mask + ca_c_n_loss = torch.sum(mask * ca_c_n_loss_per_residue, dim=-1) / ( + torch.sum(mask, dim=-1) + eps + ) + ca_c_n_violation_mask = mask * ( + ca_c_n_cos_angle_error > (tolerance_factor_hard * gt_stddev) + ) + + c_n_ca_cos_angle = torch.sum((-c_n_unit_vec) * n_ca_unit_vec, dim=-1) + gt_angle = residue_constants.between_res_cos_angles_c_n_ca[0] + gt_stddev = residue_constants.between_res_cos_angles_c_n_ca[1] + c_n_ca_cos_angle_error = torch.sqrt( + eps + torch.square(c_n_ca_cos_angle - gt_angle) + ) + c_n_ca_loss_per_residue = torch.nn.functional.relu( + c_n_ca_cos_angle_error - tolerance_factor_soft * gt_stddev + ) + mask = this_c_mask * next_n_mask * next_ca_mask * has_no_gap_mask + c_n_ca_loss = torch.sum(mask * c_n_ca_loss_per_residue, dim=-1) / ( + torch.sum(mask, dim=-1) + eps + ) + c_n_ca_violation_mask = mask * ( + c_n_ca_cos_angle_error > (tolerance_factor_hard * gt_stddev) + ) + + # Compute a per residue loss (equally distribute the loss to both + # neighbouring residues). + per_residue_loss_sum = ( + c_n_loss_per_residue + ca_c_n_loss_per_residue + c_n_ca_loss_per_residue + ) + per_residue_loss_sum = 0.5 * ( + torch.nn.functional.pad(per_residue_loss_sum, (0, 1)) + + torch.nn.functional.pad(per_residue_loss_sum, (1, 0)) + ) + + # Compute hard violations. + violation_mask = torch.max( + torch.stack( + [c_n_violation_mask, ca_c_n_violation_mask, c_n_ca_violation_mask], + dim=-2, + ), + dim=-2, + )[0] + violation_mask = torch.maximum( + torch.nn.functional.pad(violation_mask, (0, 1)), + torch.nn.functional.pad(violation_mask, (1, 0)), + ) + + return { + "c_n_loss_mean": c_n_loss, + "ca_c_n_loss_mean": ca_c_n_loss, + "c_n_ca_loss_mean": c_n_ca_loss, + "per_residue_loss_sum": per_residue_loss_sum, + "per_residue_violation_mask": violation_mask, + } + + +def between_residue_clash_loss( + atom14_pred_positions: torch.Tensor, + atom14_atom_exists: torch.Tensor, + atom14_atom_radius: torch.Tensor, + residue_index: torch.Tensor, + overlap_tolerance_soft=1.5, + overlap_tolerance_hard=1.5, + eps=1e-10, +) -> Dict[str, torch.Tensor]: + """Loss to penalize steric clashes between residues. + + This is a loss penalizing any steric clashes due to non bonded atoms in + different peptides coming too close. This loss corresponds to the part with + different residues of + Jumper et al. (2021) Suppl. Sec. 1.9.11, eq 46. + + Args: + atom14_pred_positions: Predicted positions of atoms in + global prediction frame + atom14_atom_exists: Mask denoting whether atom at positions exists for given + amino acid type + atom14_atom_radius: Van der Waals radius for each atom. + residue_index: Residue index for given amino acid. + overlap_tolerance_soft: Soft tolerance factor. + overlap_tolerance_hard: Hard tolerance factor. + + Returns: + Dict containing: + * 'mean_loss': average clash loss + * 'per_atom_loss_sum': sum of all clash losses per atom, shape (N, 14) + * 'per_atom_clash_mask': mask whether atom clashes with any other atom + shape (N, 14) + """ + fp_type = atom14_pred_positions.dtype + + # Create the distance matrix. + # (N, N, 14, 14) + dists = torch.sqrt( + eps + + torch.sum( + ( + atom14_pred_positions[..., :, None, :, None, :] + - atom14_pred_positions[..., None, :, None, :, :] + ) + ** 2, + dim=-1, + ) + ) + + # Create the mask for valid distances. + # shape (N, N, 14, 14) + dists_mask = ( + atom14_atom_exists[..., :, None, :, None] + * atom14_atom_exists[..., None, :, None, :] + ).type(fp_type) + + # Mask out all the duplicate entries in the lower triangular matrix. + # Also mask out the diagonal (atom-pairs from the same residue) -- these atoms + # are handled separately. + dists_mask = dists_mask * ( + residue_index[..., :, None, None, None] + < residue_index[..., None, :, None, None] + ) + + # Backbone C--N bond between subsequent residues is no clash. + c_one_hot = torch.nn.functional.one_hot( + residue_index.new_tensor(2), num_classes=14 + ) + c_one_hot = c_one_hot.reshape( + *((1,) * len(residue_index.shape[:-1])), *c_one_hot.shape + ) + c_one_hot = c_one_hot.type(fp_type) + n_one_hot = torch.nn.functional.one_hot( + residue_index.new_tensor(0), num_classes=14 + ) + n_one_hot = n_one_hot.reshape( + *((1,) * len(residue_index.shape[:-1])), *n_one_hot.shape + ) + n_one_hot = n_one_hot.type(fp_type) + + neighbour_mask = ( + residue_index[..., :, None, None, None] + 1 + ) == residue_index[..., None, :, None, None] + c_n_bonds = ( + neighbour_mask + * c_one_hot[..., None, None, :, None] + * n_one_hot[..., None, None, None, :] + ) + dists_mask = dists_mask * (1.0 - c_n_bonds) + + # Disulfide bridge between two cysteines is no clash. + cys = residue_constants.restype_name_to_atom14_names["CYS"] + cys_sg_idx = cys.index("SG") + cys_sg_idx = residue_index.new_tensor(cys_sg_idx) + cys_sg_idx = cys_sg_idx.reshape( + *((1,) * len(residue_index.shape[:-1])), 1 + ).squeeze(-1) + cys_sg_one_hot = torch.nn.functional.one_hot(cys_sg_idx, num_classes=14) + disulfide_bonds = ( + cys_sg_one_hot[..., None, None, :, None] + * cys_sg_one_hot[..., None, None, None, :] + ) + dists_mask = dists_mask * (1.0 - disulfide_bonds) + + # Compute the lower bound for the allowed distances. + # shape (N, N, 14, 14) + dists_lower_bound = dists_mask * ( + atom14_atom_radius[..., :, None, :, None] + + atom14_atom_radius[..., None, :, None, :] + ) + + # Compute the error. + # shape (N, N, 14, 14) + dists_to_low_error = dists_mask * torch.nn.functional.relu( + dists_lower_bound - overlap_tolerance_soft - dists + ) + + # Compute the mean loss. + # shape () + mean_loss = torch.sum(dists_to_low_error) / (1e-6 + torch.sum(dists_mask)) + + # Compute the per atom loss sum. + # shape (N, 14) + per_atom_loss_sum = torch.sum(dists_to_low_error, dim=(-4, -2)) + torch.sum( + dists_to_low_error, axis=(-3, -1) + ) + + # Compute the hard clash mask. + # shape (N, N, 14, 14) + clash_mask = dists_mask * ( + dists < (dists_lower_bound - overlap_tolerance_hard) + ) + + # Compute the per atom clash. + # shape (N, 14) + per_atom_clash_mask = torch.maximum( + torch.amax(clash_mask, axis=(-4, -2)), + torch.amax(clash_mask, axis=(-3, -1)), + ) + + return { + "mean_loss": mean_loss, # shape () + "per_atom_loss_sum": per_atom_loss_sum, # shape (N, 14) + "per_atom_clash_mask": per_atom_clash_mask, # shape (N, 14) + } + + +def within_residue_violations( + atom14_pred_positions: torch.Tensor, + atom14_atom_exists: torch.Tensor, + atom14_dists_lower_bound: torch.Tensor, + atom14_dists_upper_bound: torch.Tensor, + tighten_bounds_for_loss=0.0, + eps=1e-10, +) -> Dict[str, torch.Tensor]: + """Loss to penalize steric clashes within residues. + + This is a loss penalizing any steric violations or clashes of non-bonded atoms + in a given peptide. This loss corresponds to the part with + the same residues of + Jumper et al. (2021) Suppl. Sec. 1.9.11, eq 46. + + Args: + atom14_pred_positions ([*, N, 14, 3]): + Predicted positions of atoms in global prediction frame. + atom14_atom_exists ([*, N, 14]): + Mask denoting whether atom at positions exists for given + amino acid type + atom14_dists_lower_bound ([*, N, 14]): + Lower bound on allowed distances. + atom14_dists_upper_bound ([*, N, 14]): + Upper bound on allowed distances + tighten_bounds_for_loss ([*, N]): + Extra factor to tighten loss + + Returns: + Dict containing: + * 'per_atom_loss_sum' ([*, N, 14]): + sum of all clash losses per atom, shape + * 'per_atom_clash_mask' ([*, N, 14]): + mask whether atom clashes with any other atom shape + """ + # Compute the mask for each residue. + dists_masks = 1.0 - torch.eye(14, device=atom14_atom_exists.device)[None] + dists_masks = dists_masks.reshape( + *((1,) * len(atom14_atom_exists.shape[:-2])), *dists_masks.shape + ) + dists_masks = ( + atom14_atom_exists[..., :, :, None] + * atom14_atom_exists[..., :, None, :] + * dists_masks + ) + + # Distance matrix + dists = torch.sqrt( + eps + + torch.sum( + ( + atom14_pred_positions[..., :, :, None, :] + - atom14_pred_positions[..., :, None, :, :] + ) + ** 2, + dim=-1, + ) + ) + + # Compute the loss. + dists_to_low_error = torch.nn.functional.relu( + atom14_dists_lower_bound + tighten_bounds_for_loss - dists + ) + dists_to_high_error = torch.nn.functional.relu( + dists - (atom14_dists_upper_bound - tighten_bounds_for_loss) + ) + loss = dists_masks * (dists_to_low_error + dists_to_high_error) + + # Compute the per atom loss sum. + per_atom_loss_sum = torch.sum(loss, dim=-2) + torch.sum(loss, dim=-1) + + # Compute the violations mask. + violations = dists_masks * ( + (dists < atom14_dists_lower_bound) | (dists > atom14_dists_upper_bound) + ) + + # Compute the per atom violations. + per_atom_violations = torch.maximum( + torch.max(violations, dim=-2)[0], torch.max(violations, axis=-1)[0] + ) + + return { + "per_atom_loss_sum": per_atom_loss_sum, + "per_atom_violations": per_atom_violations, + } + + +def find_structural_violations( + batch: Dict[str, torch.Tensor], + atom14_pred_positions: torch.Tensor, + violation_tolerance_factor: float, + clash_overlap_tolerance: float, + **kwargs, +) -> Dict[str, torch.Tensor]: + """Computes several checks for structural violations.""" + + # Compute between residue backbone violations of bonds and angles. + connection_violations = between_residue_bond_loss( + pred_atom_positions=atom14_pred_positions, + pred_atom_mask=batch["atom14_atom_exists"], + residue_index=batch["residue_index"], + aatype=batch["aatype"], + tolerance_factor_soft=violation_tolerance_factor, + tolerance_factor_hard=violation_tolerance_factor, + ) + + # Compute the Van der Waals radius for every atom + # (the first letter of the atom name is the element type). + # Shape: (N, 14). + atomtype_radius = [ + residue_constants.van_der_waals_radius[name[0]] + for name in residue_constants.atom_types + ] + atomtype_radius = atom14_pred_positions.new_tensor(atomtype_radius) + atom14_atom_radius = ( + batch["atom14_atom_exists"] + * atomtype_radius[batch["residx_atom14_to_atom37"]] + ) + + # Compute the between residue clash loss. + between_residue_clashes = between_residue_clash_loss( + atom14_pred_positions=atom14_pred_positions, + atom14_atom_exists=batch["atom14_atom_exists"], + atom14_atom_radius=atom14_atom_radius, + residue_index=batch["residue_index"], + overlap_tolerance_soft=clash_overlap_tolerance, + overlap_tolerance_hard=clash_overlap_tolerance, + ) + + # Compute all within-residue violations (clashes, + # bond length and angle violations). + restype_atom14_bounds = residue_constants.make_atom14_dists_bounds( + overlap_tolerance=clash_overlap_tolerance, + bond_length_tolerance_factor=violation_tolerance_factor, + ) + atom14_atom_exists = batch["atom14_atom_exists"] + atom14_dists_lower_bound = atom14_pred_positions.new_tensor( + restype_atom14_bounds["lower_bound"] + )[batch["aatype"]] + atom14_dists_upper_bound = atom14_pred_positions.new_tensor( + restype_atom14_bounds["upper_bound"] + )[batch["aatype"]] + residue_violations = within_residue_violations( + atom14_pred_positions=atom14_pred_positions, + atom14_atom_exists=batch["atom14_atom_exists"], + atom14_dists_lower_bound=atom14_dists_lower_bound, + atom14_dists_upper_bound=atom14_dists_upper_bound, + tighten_bounds_for_loss=0.0, + ) + + # Combine them to a single per-residue violation mask (used later for LDDT). + per_residue_violations_mask = torch.max( + torch.stack( + [ + connection_violations["per_residue_violation_mask"], + torch.max( + between_residue_clashes["per_atom_clash_mask"], dim=-1 + )[0], + torch.max(residue_violations["per_atom_violations"], dim=-1)[0], + ], + dim=-1, + ), + dim=-1, + )[0] + + return { + "between_residues": { + "bonds_c_n_loss_mean": connection_violations["c_n_loss_mean"], # () + "angles_ca_c_n_loss_mean": connection_violations[ + "ca_c_n_loss_mean" + ], # () + "angles_c_n_ca_loss_mean": connection_violations[ + "c_n_ca_loss_mean" + ], # () + "connections_per_residue_loss_sum": connection_violations[ + "per_residue_loss_sum" + ], # (N) + "connections_per_residue_violation_mask": connection_violations[ + "per_residue_violation_mask" + ], # (N) + "clashes_mean_loss": between_residue_clashes["mean_loss"], # () + "clashes_per_atom_loss_sum": between_residue_clashes[ + "per_atom_loss_sum" + ], # (N, 14) + "clashes_per_atom_clash_mask": between_residue_clashes[ + "per_atom_clash_mask" + ], # (N, 14) + }, + "within_residues": { + "per_atom_loss_sum": residue_violations[ + "per_atom_loss_sum" + ], # (N, 14) + "per_atom_violations": residue_violations[ + "per_atom_violations" + ], # (N, 14), + }, + "total_per_residue_violations_mask": per_residue_violations_mask, # (N) + } + + +def find_structural_violations_np( + batch: Dict[str, np.ndarray], + atom14_pred_positions: np.ndarray, + config: ml_collections.ConfigDict, +) -> Dict[str, np.ndarray]: + to_tensor = lambda x: torch.tensor(x) + batch = tree_map(to_tensor, batch, np.ndarray) + atom14_pred_positions = to_tensor(atom14_pred_positions) + + out = find_structural_violations(batch, atom14_pred_positions, **config) + + to_np = lambda x: np.array(x) + np_out = tensor_tree_map(to_np, out) + + return np_out + + +def extreme_ca_ca_distance_violations( + pred_atom_positions: torch.Tensor, # (N, 37(14), 3) + pred_atom_mask: torch.Tensor, # (N, 37(14)) + residue_index: torch.Tensor, # (N) + max_angstrom_tolerance=1.5, + eps=1e-6, +) -> torch.Tensor: + """Counts residues whose Ca is a large distance from its neighbour. + + Measures the fraction of CA-CA pairs between consecutive amino acids that are + more than 'max_angstrom_tolerance' apart. + + Args: + pred_atom_positions: Atom positions in atom37/14 representation + pred_atom_mask: Atom mask in atom37/14 representation + residue_index: Residue index for given amino acid, this is assumed to be + monotonically increasing. + max_angstrom_tolerance: Maximum distance allowed to not count as violation. + Returns: + Fraction of consecutive CA-CA pairs with violation. + """ + this_ca_pos = pred_atom_positions[..., :-1, 1, :] + this_ca_mask = pred_atom_mask[..., :-1, 1] + next_ca_pos = pred_atom_positions[..., 1:, 1, :] + next_ca_mask = pred_atom_mask[..., 1:, 1] + has_no_gap_mask = (residue_index[..., 1:] - residue_index[..., :-1]) == 1.0 + ca_ca_distance = torch.sqrt( + eps + torch.sum((this_ca_pos - next_ca_pos) ** 2, dim=-1) + ) + violations = ( + ca_ca_distance - residue_constants.ca_ca + ) > max_angstrom_tolerance + mask = this_ca_mask * next_ca_mask * has_no_gap_mask + mean = masked_mean(mask, violations, -1) + return mean + + +def compute_violation_metrics( + batch: Dict[str, torch.Tensor], + atom14_pred_positions: torch.Tensor, # (N, 14, 3) + violations: Dict[str, torch.Tensor], +) -> Dict[str, torch.Tensor]: + """Compute several metrics to assess the structural violations.""" + ret = {} + extreme_ca_ca_violations = extreme_ca_ca_distance_violations( + pred_atom_positions=atom14_pred_positions, + pred_atom_mask=batch["atom14_atom_exists"], + residue_index=batch["residue_index"], + ) + ret["violations_extreme_ca_ca_distance"] = extreme_ca_ca_violations + ret["violations_between_residue_bond"] = masked_mean( + batch["seq_mask"], + violations["between_residues"][ + "connections_per_residue_violation_mask" + ], + dim=-1, + ) + ret["violations_between_residue_clash"] = masked_mean( + mask=batch["seq_mask"], + value=torch.max( + violations["between_residues"]["clashes_per_atom_clash_mask"], + dim=-1, + )[0], + dim=-1, + ) + ret["violations_within_residue"] = masked_mean( + mask=batch["seq_mask"], + value=torch.max( + violations["within_residues"]["per_atom_violations"], dim=-1 + )[0], + dim=-1, + ) + ret["violations_per_residue"] = masked_mean( + mask=batch["seq_mask"], + value=violations["total_per_residue_violations_mask"], + dim=-1, + ) + return ret + + +def compute_violation_metrics_np( + batch: Dict[str, np.ndarray], + atom14_pred_positions: np.ndarray, + violations: Dict[str, np.ndarray], +) -> Dict[str, np.ndarray]: + to_tensor = lambda x: torch.tensor(x) + batch = tree_map(to_tensor, batch, np.ndarray) + atom14_pred_positions = to_tensor(atom14_pred_positions) + violations = tree_map(to_tensor, violations, np.ndarray) + + out = compute_violation_metrics(batch, atom14_pred_positions, violations) + + to_np = lambda x: np.array(x) + return tree_map(to_np, out, torch.Tensor) + + +def violation_loss( + violations: Dict[str, torch.Tensor], + atom14_atom_exists: torch.Tensor, + eps=1e-6, + **kwargs, +) -> torch.Tensor: + num_atoms = torch.sum(atom14_atom_exists) + l_clash = torch.sum( + violations["between_residues"]["clashes_per_atom_loss_sum"] + + violations["within_residues"]["per_atom_loss_sum"] + ) + l_clash = l_clash / (eps + num_atoms) + loss = ( + violations["between_residues"]["bonds_c_n_loss_mean"] + + violations["between_residues"]["angles_ca_c_n_loss_mean"] + + violations["between_residues"]["angles_c_n_ca_loss_mean"] + + l_clash + ) + + return loss + + +def compute_renamed_ground_truth( + batch: Dict[str, torch.Tensor], + atom14_pred_positions: torch.Tensor, + eps=1e-10, +) -> Dict[str, torch.Tensor]: + """ + Find optimal renaming of ground truth based on the predicted positions. + + Alg. 26 "renameSymmetricGroundTruthAtoms" + + This renamed ground truth is then used for all losses, + such that each loss moves the atoms in the same direction. + + Args: + batch: Dictionary containing: + * atom14_gt_positions: Ground truth positions. + * atom14_alt_gt_positions: Ground truth positions with renaming swaps. + * atom14_atom_is_ambiguous: 1.0 for atoms that are affected by + renaming swaps. + * atom14_gt_exists: Mask for which atoms exist in ground truth. + * atom14_alt_gt_exists: Mask for which atoms exist in ground truth + after renaming. + * atom14_atom_exists: Mask for whether each atom is part of the given + amino acid type. + atom14_pred_positions: Array of atom positions in global frame with shape + Returns: + Dictionary containing: + alt_naming_is_better: Array with 1.0 where alternative swap is better. + renamed_atom14_gt_positions: Array of optimal ground truth positions + after renaming swaps are performed. + renamed_atom14_gt_exists: Mask after renaming swap is performed. + """ + + pred_dists = torch.sqrt( + eps + + torch.sum( + ( + atom14_pred_positions[..., None, :, None, :] + - atom14_pred_positions[..., None, :, None, :, :] + ) + ** 2, + dim=-1, + ) + ) + + atom14_gt_positions = batch["atom14_gt_positions"] + gt_dists = torch.sqrt( + eps + + torch.sum( + ( + atom14_gt_positions[..., None, :, None, :] + - atom14_gt_positions[..., None, :, None, :, :] + ) + ** 2, + dim=-1, + ) + ) + + atom14_alt_gt_positions = batch["atom14_alt_gt_positions"] + alt_gt_dists = torch.sqrt( + eps + + torch.sum( + ( + atom14_alt_gt_positions[..., None, :, None, :] + - atom14_alt_gt_positions[..., None, :, None, :, :] + ) + ** 2, + dim=-1, + ) + ) + + lddt = torch.sqrt(eps + (pred_dists - gt_dists) ** 2) + alt_lddt = torch.sqrt(eps + (pred_dists - alt_gt_dists) ** 2) + + atom14_gt_exists = batch["atom14_gt_exists"] + atom14_atom_is_ambiguous = batch["atom14_atom_is_ambiguous"] + mask = ( + atom14_gt_exists[..., None, :, None] + * atom14_atom_is_ambiguous[..., None, :, None] + * atom14_gt_exists[..., None, :, None, :] + * (1.0 - atom14_atom_is_ambiguous[..., None, :, None, :]) + ) + + per_res_lddt = torch.sum(mask * lddt, dim=(-1, -2, -3)) + alt_per_res_lddt = torch.sum(mask * alt_lddt, dim=(-1, -2, -3)) + + fp_type = atom14_pred_positions.dtype + alt_naming_is_better = (alt_per_res_lddt < per_res_lddt).type(fp_type) + + renamed_atom14_gt_positions = ( + 1.0 - alt_naming_is_better[..., None, None] + ) * atom14_gt_positions + alt_naming_is_better[ + ..., None, None + ] * atom14_alt_gt_positions + + renamed_atom14_gt_mask = ( + 1.0 - alt_naming_is_better[..., None] + ) * atom14_gt_exists + alt_naming_is_better[..., None] * batch[ + "atom14_alt_gt_exists" + ] + + return { + "alt_naming_is_better": alt_naming_is_better, + "renamed_atom14_gt_positions": renamed_atom14_gt_positions, + "renamed_atom14_gt_exists": renamed_atom14_gt_mask, + } + + +def experimentally_resolved_loss( + logits: torch.Tensor, + atom37_atom_exists: torch.Tensor, + all_atom_mask: torch.Tensor, + resolution: torch.Tensor, + min_resolution: float, + max_resolution: float, + eps: float = 1e-8, + **kwargs, +) -> torch.Tensor: + errors = sigmoid_cross_entropy(logits, all_atom_mask) + loss = torch.sum(errors * atom37_atom_exists, dim=-1) + loss = loss / (eps + torch.sum(atom37_atom_exists, dim=(-1, -2))) + loss = torch.sum(loss, dim=-1) + + loss = loss * ( + (resolution >= min_resolution) & (resolution <= max_resolution) + ) + + loss = torch.mean(loss) + + return loss + + +def masked_msa_loss(logits, true_msa, bert_mask, eps=1e-8, **kwargs): + """ + Computes BERT-style masked MSA loss. Implements subsection 1.9.9. + + Args: + logits: [*, N_seq, N_res, 23] predicted residue distribution + true_msa: [*, N_seq, N_res] true MSA + bert_mask: [*, N_seq, N_res] MSA mask + Returns: + Masked MSA loss + """ + errors = softmax_cross_entropy( + logits, torch.nn.functional.one_hot(true_msa, num_classes=23) + ) + + # FP16-friendly averaging. Equivalent to: + # loss = ( + # torch.sum(errors * bert_mask, dim=(-1, -2)) / + # (eps + torch.sum(bert_mask, dim=(-1, -2))) + # ) + loss = errors * bert_mask + loss = torch.sum(loss, dim=-1) + scale = 0.5 + denom = eps + torch.sum(scale * bert_mask, dim=(-1, -2)) + loss = loss / denom[..., None] + loss = torch.sum(loss, dim=-1) + loss = loss * scale + + loss = torch.mean(loss) + + return loss + + +class AlphaFoldLoss(nn.Module): + """Aggregation of the various losses described in the supplement""" + def __init__(self, config): + super(AlphaFoldLoss, self).__init__() + self.config = config + + def forward(self, out, batch, _return_breakdown=False): + if "violation" not in out.keys(): + out["violation"] = find_structural_violations( + batch, + out["sm"]["positions"][-1], + **self.config.violation, + ) + + if "renamed_atom14_gt_positions" not in out.keys(): + batch.update( + compute_renamed_ground_truth( + batch, + out["sm"]["positions"][-1], + ) + ) + + loss_fns = { + "distogram": lambda: distogram_loss( + logits=out["distogram_logits"], + **{**batch, **self.config.distogram}, + ), + "experimentally_resolved": lambda: experimentally_resolved_loss( + logits=out["experimentally_resolved_logits"], + **{**batch, **self.config.experimentally_resolved}, + ), + "fape": lambda: fape_loss( + out, + batch, + self.config.fape, + ), + "lddt": lambda: lddt_loss( + logits=out["lddt_logits"], + all_atom_pred_pos=out["final_atom_positions"], + **{**batch, **self.config.lddt}, + ), + "masked_msa": lambda: masked_msa_loss( + logits=out["masked_msa_logits"], + **{**batch, **self.config.masked_msa}, + ), + "supervised_chi": lambda: supervised_chi_loss( + out["sm"]["angles"], + out["sm"]["unnormalized_angles"], + **{**batch, **self.config.supervised_chi}, + ), + "violation": lambda: violation_loss( + out["violation"], + **batch, + ), + } + + if(self.config.tm.enabled): + loss_fns["tm"] = lambda: tm_loss( + logits=out["tm_logits"], + **{**batch, **out, **self.config.tm}, + ) + + cum_loss = 0. + losses = {} + for loss_name, loss_fn in loss_fns.items(): + weight = self.config[loss_name].weight + loss = loss_fn() + if(torch.isnan(loss) or torch.isinf(loss)): + #for k,v in batch.items(): + # if(torch.any(torch.isnan(v)) or torch.any(torch.isinf(v))): + # logging.warning(f"{k}: is nan") + #logging.warning(f"{loss_name}: {loss}") + logging.warning(f"{loss_name} loss is NaN. Skipping...") + loss = loss.new_tensor(0., requires_grad=True) + cum_loss = cum_loss + weight * loss + losses[loss_name] = loss.detach().clone() + + losses["unscaled_loss"] = cum_loss.detach().clone() + + # Scale the loss by the square root of the minimum of the crop size and + # the (average) sequence length. See subsection 1.9. + seq_len = torch.mean(batch["seq_length"].float()) + crop_len = batch["aatype"].shape[-1] + cum_loss = cum_loss * torch.sqrt(min(seq_len, crop_len)) + + losses["loss"] = cum_loss.detach().clone() + + if(not _return_breakdown): + return cum_loss + + return cum_loss, losses diff --git a/openfold/utils/rigid_utils.py b/openfold/utils/rigid_utils.py new file mode 100644 index 0000000..a712757 --- /dev/null +++ b/openfold/utils/rigid_utils.py @@ -0,0 +1,1367 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from __future__ import annotations +from typing import Tuple, Any, Sequence, Callable, Optional + +import numpy as np +import torch + + +def rot_matmul( + a: torch.Tensor, + b: torch.Tensor +) -> torch.Tensor: + """ + Performs matrix multiplication of two rotation matrix tensors. Written + out by hand to avoid AMP downcasting. + + Args: + a: [*, 3, 3] left multiplicand + b: [*, 3, 3] right multiplicand + Returns: + The product ab + """ + def row_mul(i): + return torch.stack( + [ + a[..., i, 0] * b[..., 0, 0] + + a[..., i, 1] * b[..., 1, 0] + + a[..., i, 2] * b[..., 2, 0], + a[..., i, 0] * b[..., 0, 1] + + a[..., i, 1] * b[..., 1, 1] + + a[..., i, 2] * b[..., 2, 1], + a[..., i, 0] * b[..., 0, 2] + + a[..., i, 1] * b[..., 1, 2] + + a[..., i, 2] * b[..., 2, 2], + ], + dim=-1, + ) + + return torch.stack( + [ + row_mul(0), + row_mul(1), + row_mul(2), + ], + dim=-2 + ) + + +def rot_vec_mul( + r: torch.Tensor, + t: torch.Tensor +) -> torch.Tensor: + """ + Applies a rotation to a vector. Written out by hand to avoid transfer + to avoid AMP downcasting. + + Args: + r: [*, 3, 3] rotation matrices + t: [*, 3] coordinate tensors + Returns: + [*, 3] rotated coordinates + """ + x, y, z = torch.unbind(t, dim=-1) + return torch.stack( + [ + r[..., 0, 0] * x + r[..., 0, 1] * y + r[..., 0, 2] * z, + r[..., 1, 0] * x + r[..., 1, 1] * y + r[..., 1, 2] * z, + r[..., 2, 0] * x + r[..., 2, 1] * y + r[..., 2, 2] * z, + ], + dim=-1, + ) + + +def identity_rot_mats( + batch_dims: Tuple[int], + dtype: Optional[torch.dtype] = None, + device: Optional[torch.device] = None, + requires_grad: bool = True, +) -> torch.Tensor: + rots = torch.eye( + 3, dtype=dtype, device=device, requires_grad=requires_grad + ) + rots = rots.view(*((1,) * len(batch_dims)), 3, 3) + rots = rots.expand(*batch_dims, -1, -1) + + return rots + + +def identity_trans( + batch_dims: Tuple[int], + dtype: Optional[torch.dtype] = None, + device: Optional[torch.device] = None, + requires_grad: bool = True, +) -> torch.Tensor: + trans = torch.zeros( + (*batch_dims, 3), + dtype=dtype, + device=device, + requires_grad=requires_grad + ) + return trans + + +def identity_quats( + batch_dims: Tuple[int], + dtype: Optional[torch.dtype] = None, + device: Optional[torch.device] = None, + requires_grad: bool = True, +) -> torch.Tensor: + quat = torch.zeros( + (*batch_dims, 4), + dtype=dtype, + device=device, + requires_grad=requires_grad + ) + + with torch.no_grad(): + quat[..., 0] = 1 + + return quat + + +_quat_elements = ["a", "b", "c", "d"] +_qtr_keys = [l1 + l2 for l1 in _quat_elements for l2 in _quat_elements] +_qtr_ind_dict = {key: ind for ind, key in enumerate(_qtr_keys)} + + +def _to_mat(pairs): + mat = np.zeros((4, 4)) + for pair in pairs: + key, value = pair + ind = _qtr_ind_dict[key] + mat[ind // 4][ind % 4] = value + + return mat + + +_QTR_MAT = np.zeros((4, 4, 3, 3)) +_QTR_MAT[..., 0, 0] = _to_mat([("aa", 1), ("bb", 1), ("cc", -1), ("dd", -1)]) +_QTR_MAT[..., 0, 1] = _to_mat([("bc", 2), ("ad", -2)]) +_QTR_MAT[..., 0, 2] = _to_mat([("bd", 2), ("ac", 2)]) +_QTR_MAT[..., 1, 0] = _to_mat([("bc", 2), ("ad", 2)]) +_QTR_MAT[..., 1, 1] = _to_mat([("aa", 1), ("bb", -1), ("cc", 1), ("dd", -1)]) +_QTR_MAT[..., 1, 2] = _to_mat([("cd", 2), ("ab", -2)]) +_QTR_MAT[..., 2, 0] = _to_mat([("bd", 2), ("ac", -2)]) +_QTR_MAT[..., 2, 1] = _to_mat([("cd", 2), ("ab", 2)]) +_QTR_MAT[..., 2, 2] = _to_mat([("aa", 1), ("bb", -1), ("cc", -1), ("dd", 1)]) + + +def quat_to_rot(quat: torch.Tensor) -> torch.Tensor: + """ + Converts a quaternion to a rotation matrix. + + Args: + quat: [*, 4] quaternions + Returns: + [*, 3, 3] rotation matrices + """ + # [*, 4, 4] + quat = quat[..., None] * quat[..., None, :] + + # [4, 4, 3, 3] + mat = quat.new_tensor(_QTR_MAT, requires_grad=False) + + # [*, 4, 4, 3, 3] + shaped_qtr_mat = mat.view((1,) * len(quat.shape[:-2]) + mat.shape) + quat = quat[..., None, None] * shaped_qtr_mat + + # [*, 3, 3] + return torch.sum(quat, dim=(-3, -4)) + + +def rot_to_quat( + rot: torch.Tensor, +): + if(rot.shape[-2:] != (3, 3)): + raise ValueError("Input rotation is incorrectly shaped") + + rot = [[rot[..., i, j] for j in range(3)] for i in range(3)] + [[xx, xy, xz], [yx, yy, yz], [zx, zy, zz]] = rot + + k = [ + [ xx + yy + zz, zy - yz, xz - zx, yx - xy,], + [ zy - yz, xx - yy - zz, xy + yx, xz + zx,], + [ xz - zx, xy + yx, yy - xx - zz, yz + zy,], + [ yx - xy, xz + zx, yz + zy, zz - xx - yy,] + ] + + k = (1./3.) * torch.stack([torch.stack(t, dim=-1) for t in k], dim=-2) + + _, vectors = torch.linalg.eigh(k) + return vectors[..., -1] + + +_QUAT_MULTIPLY = np.zeros((4, 4, 4)) +_QUAT_MULTIPLY[:, :, 0] = [[ 1, 0, 0, 0], + [ 0,-1, 0, 0], + [ 0, 0,-1, 0], + [ 0, 0, 0,-1]] + +_QUAT_MULTIPLY[:, :, 1] = [[ 0, 1, 0, 0], + [ 1, 0, 0, 0], + [ 0, 0, 0, 1], + [ 0, 0,-1, 0]] + +_QUAT_MULTIPLY[:, :, 2] = [[ 0, 0, 1, 0], + [ 0, 0, 0,-1], + [ 1, 0, 0, 0], + [ 0, 1, 0, 0]] + +_QUAT_MULTIPLY[:, :, 3] = [[ 0, 0, 0, 1], + [ 0, 0, 1, 0], + [ 0,-1, 0, 0], + [ 1, 0, 0, 0]] + +_QUAT_MULTIPLY_BY_VEC = _QUAT_MULTIPLY[:, 1:, :] + + +def quat_multiply(quat1, quat2): + """Multiply a quaternion by another quaternion.""" + mat = quat1.new_tensor(_QUAT_MULTIPLY) + reshaped_mat = mat.view((1,) * len(quat1.shape[:-1]) + mat.shape) + return torch.sum( + reshaped_mat * + quat1[..., :, None, None] * + quat2[..., None, :, None], + dim=(-3, -2) + ) + + +def quat_multiply_by_vec(quat, vec): + """Multiply a quaternion by a pure-vector quaternion.""" + mat = quat.new_tensor(_QUAT_MULTIPLY_BY_VEC) + reshaped_mat = mat.view((1,) * len(quat.shape[:-1]) + mat.shape) + return torch.sum( + reshaped_mat * + quat[..., :, None, None] * + vec[..., None, :, None], + dim=(-3, -2) + ) + + +def invert_rot_mat(rot_mat: torch.Tensor): + return rot_mat.transpose(-1, -2) + + +def invert_quat(quat: torch.Tensor): + quat_prime = quat.clone() + quat_prime[..., 1:] *= -1 + inv = quat_prime / torch.sum(quat ** 2, dim=-1, keepdim=True) + return inv + + +class Rotation: + """ + A 3D rotation. Depending on how the object is initialized, the + rotation is represented by either a rotation matrix or a + quaternion, though both formats are made available by helper functions. + To simplify gradient computation, the underlying format of the + rotation cannot be changed in-place. Like Rigid, the class is designed + to mimic the behavior of a torch Tensor, almost as if each Rotation + object were a tensor of rotations, in one format or another. + """ + def __init__(self, + rot_mats: Optional[torch.Tensor] = None, + quats: Optional[torch.Tensor] = None, + normalize_quats: bool = True, + ): + """ + Args: + rot_mats: + A [*, 3, 3] rotation matrix tensor. Mutually exclusive with + quats + quats: + A [*, 4] quaternion. Mutually exclusive with rot_mats. If + normalize_quats is not True, must be a unit quaternion + normalize_quats: + If quats is specified, whether to normalize quats + """ + if((rot_mats is None and quats is None) or + (rot_mats is not None and quats is not None)): + raise ValueError("Exactly one input argument must be specified") + + if((rot_mats is not None and rot_mats.shape[-2:] != (3, 3)) or + (quats is not None and quats.shape[-1] != 4)): + raise ValueError( + "Incorrectly shaped rotation matrix or quaternion" + ) + + # Force full-precision + if(quats is not None): + quats = quats.to(dtype=torch.float32) + if(rot_mats is not None): + rot_mats = rot_mats.to(dtype=torch.float32) + + if(quats is not None and normalize_quats): + quats = quats / torch.linalg.norm(quats, dim=-1, keepdim=True) + + self._rot_mats = rot_mats + self._quats = quats + + @staticmethod + def identity( + shape, + dtype: Optional[torch.dtype] = None, + device: Optional[torch.device] = None, + requires_grad: bool = True, + fmt: str = "quat", + ) -> Rotation: + """ + Returns an identity Rotation. + + Args: + shape: + The "shape" of the resulting Rotation object. See documentation + for the shape property + dtype: + The torch dtype for the rotation + device: + The torch device for the new rotation + requires_grad: + Whether the underlying tensors in the new rotation object + should require gradient computation + fmt: + One of "quat" or "rot_mat". Determines the underlying format + of the new object's rotation + Returns: + A new identity rotation + """ + if(fmt == "rot_mat"): + rot_mats = identity_rot_mats( + shape, dtype, device, requires_grad, + ) + return Rotation(rot_mats=rot_mats, quats=None) + elif(fmt == "quat"): + quats = identity_quats(shape, dtype, device, requires_grad) + return Rotation(rot_mats=None, quats=quats, normalize_quats=False) + else: + raise ValueError(f"Invalid format: f{fmt}") + + # Magic methods + + def __getitem__(self, index: Any) -> Rotation: + """ + Allows torch-style indexing over the virtual shape of the rotation + object. See documentation for the shape property. + + Args: + index: + A torch index. E.g. (1, 3, 2), or (slice(None,)) + Returns: + The indexed rotation + """ + if type(index) != tuple: + index = (index,) + + if(self._rot_mats is not None): + rot_mats = self._rot_mats[index + (slice(None), slice(None))] + return Rotation(rot_mats=rot_mats) + elif(self._quats is not None): + quats = self._quats[index + (slice(None),)] + return Rotation(quats=quats, normalize_quats=False) + else: + raise ValueError("Both rotations are None") + + def __mul__(self, + right: torch.Tensor, + ) -> Rotation: + """ + Pointwise left multiplication of the rotation with a tensor. Can be + used to e.g. mask the Rotation. + + Args: + right: + The tensor multiplicand + Returns: + The product + """ + if not(isinstance(right, torch.Tensor)): + raise TypeError("The other multiplicand must be a Tensor") + + if(self._rot_mats is not None): + rot_mats = self._rot_mats * right[..., None, None] + return Rotation(rot_mats=rot_mats, quats=None) + elif(self._quats is not None): + quats = self._quats * right[..., None] + return Rotation(rot_mats=None, quats=quats, normalize_quats=False) + else: + raise ValueError("Both rotations are None") + + def __rmul__(self, + left: torch.Tensor, + ) -> Rotation: + """ + Reverse pointwise multiplication of the rotation with a tensor. + + Args: + left: + The left multiplicand + Returns: + The product + """ + return self.__mul__(left) + + # Properties + + @property + def shape(self) -> torch.Size: + """ + Returns the virtual shape of the rotation object. This shape is + defined as the batch dimensions of the underlying rotation matrix + or quaternion. If the Rotation was initialized with a [10, 3, 3] + rotation matrix tensor, for example, the resulting shape would be + [10]. + + Returns: + The virtual shape of the rotation object + """ + s = None + if(self._quats is not None): + s = self._quats.shape[:-1] + else: + s = self._rot_mats.shape[:-2] + + return s + + @property + def dtype(self) -> torch.dtype: + """ + Returns the dtype of the underlying rotation. + + Returns: + The dtype of the underlying rotation + """ + if(self._rot_mats is not None): + return self._rot_mats.dtype + elif(self._quats is not None): + return self._quats.dtype + else: + raise ValueError("Both rotations are None") + + @property + def device(self) -> torch.device: + """ + The device of the underlying rotation + + Returns: + The device of the underlying rotation + """ + if(self._rot_mats is not None): + return self._rot_mats.device + elif(self._quats is not None): + return self._quats.device + else: + raise ValueError("Both rotations are None") + + @property + def requires_grad(self) -> bool: + """ + Returns the requires_grad property of the underlying rotation + + Returns: + The requires_grad property of the underlying tensor + """ + if(self._rot_mats is not None): + return self._rot_mats.requires_grad + elif(self._quats is not None): + return self._quats.requires_grad + else: + raise ValueError("Both rotations are None") + + def get_rot_mats(self) -> torch.Tensor: + """ + Returns the underlying rotation as a rotation matrix tensor. + + Returns: + The rotation as a rotation matrix tensor + """ + rot_mats = self._rot_mats + if(rot_mats is None): + if(self._quats is None): + raise ValueError("Both rotations are None") + else: + rot_mats = quat_to_rot(self._quats) + + return rot_mats + + def get_quats(self) -> torch.Tensor: + """ + Returns the underlying rotation as a quaternion tensor. + + Depending on whether the Rotation was initialized with a + quaternion, this function may call torch.linalg.eigh. + + Returns: + The rotation as a quaternion tensor. + """ + quats = self._quats + if(quats is None): + if(self._rot_mats is None): + raise ValueError("Both rotations are None") + else: + quats = rot_to_quat(self._rot_mats) + + return quats + + def get_cur_rot(self) -> torch.Tensor: + """ + Return the underlying rotation in its current form + + Returns: + The stored rotation + """ + if(self._rot_mats is not None): + return self._rot_mats + elif(self._quats is not None): + return self._quats + else: + raise ValueError("Both rotations are None") + + # Rotation functions + + def compose_q_update_vec(self, + q_update_vec: torch.Tensor, + normalize_quats: bool = True + ) -> Rotation: + """ + Returns a new quaternion Rotation after updating the current + object's underlying rotation with a quaternion update, formatted + as a [*, 3] tensor whose final three columns represent x, y, z such + that (1, x, y, z) is the desired (not necessarily unit) quaternion + update. + + Args: + q_update_vec: + A [*, 3] quaternion update tensor + normalize_quats: + Whether to normalize the output quaternion + Returns: + An updated Rotation + """ + quats = self.get_quats() + new_quats = quats + quat_multiply_by_vec(quats, q_update_vec) + return Rotation( + rot_mats=None, + quats=new_quats, + normalize_quats=normalize_quats, + ) + + def compose_r(self, r: Rotation) -> Rotation: + """ + Compose the rotation matrices of the current Rotation object with + those of another. + + Args: + r: + An update rotation object + Returns: + An updated rotation object + """ + r1 = self.get_rot_mats() + r2 = r.get_rot_mats() + new_rot_mats = rot_matmul(r1, r2) + return Rotation(rot_mats=new_rot_mats, quats=None) + + def compose_q(self, r: Rotation, normalize_quats: bool = True) -> Rotation: + """ + Compose the quaternions of the current Rotation object with those + of another. + + Depending on whether either Rotation was initialized with + quaternions, this function may call torch.linalg.eigh. + + Args: + r: + An update rotation object + Returns: + An updated rotation object + """ + q1 = self.get_quats() + q2 = r.get_quats() + new_quats = quat_multiply(q1, q2) + return Rotation( + rot_mats=None, quats=new_quats, normalize_quats=normalize_quats + ) + + def apply(self, pts: torch.Tensor) -> torch.Tensor: + """ + Apply the current Rotation as a rotation matrix to a set of 3D + coordinates. + + Args: + pts: + A [*, 3] set of points + Returns: + [*, 3] rotated points + """ + rot_mats = self.get_rot_mats() + return rot_vec_mul(rot_mats, pts) + + def invert_apply(self, pts: torch.Tensor) -> torch.Tensor: + """ + The inverse of the apply() method. + + Args: + pts: + A [*, 3] set of points + Returns: + [*, 3] inverse-rotated points + """ + rot_mats = self.get_rot_mats() + inv_rot_mats = invert_rot_mat(rot_mats) + return rot_vec_mul(inv_rot_mats, pts) + + def invert(self) -> Rotation: + """ + Returns the inverse of the current Rotation. + + Returns: + The inverse of the current Rotation + """ + if(self._rot_mats is not None): + return Rotation( + rot_mats=invert_rot_mat(self._rot_mats), + quats=None + ) + elif(self._quats is not None): + return Rotation( + rot_mats=None, + quats=invert_quat(self._quats), + normalize_quats=False, + ) + else: + raise ValueError("Both rotations are None") + + # "Tensor" stuff + + def unsqueeze(self, + dim: int, + ) -> Rigid: + """ + Analogous to torch.unsqueeze. The dimension is relative to the + shape of the Rotation object. + + Args: + dim: A positive or negative dimension index. + Returns: + The unsqueezed Rotation. + """ + if dim >= len(self.shape): + raise ValueError("Invalid dimension") + + if(self._rot_mats is not None): + rot_mats = self._rot_mats.unsqueeze(dim if dim >= 0 else dim - 2) + return Rotation(rot_mats=rot_mats, quats=None) + elif(self._quats is not None): + quats = self._quats.unsqueeze(dim if dim >= 0 else dim - 1) + return Rotation(rot_mats=None, quats=quats, normalize_quats=False) + else: + raise ValueError("Both rotations are None") + + @staticmethod + def cat( + rs: Sequence[Rotation], + dim: int, + ) -> Rigid: + """ + Concatenates rotations along one of the batch dimensions. Analogous + to torch.cat(). + + Note that the output of this operation is always a rotation matrix, + regardless of the format of input rotations. + + Args: + rs: + A list of rotation objects + dim: + The dimension along which the rotations should be + concatenated + Returns: + A concatenated Rotation object in rotation matrix format + """ + rot_mats = [r.get_rot_mats() for r in rs] + rot_mats = torch.cat(rot_mats, dim=dim if dim >= 0 else dim - 2) + + return Rotation(rot_mats=rot_mats, quats=None) + + def map_tensor_fn(self, + fn: Callable[torch.Tensor, torch.Tensor] + ) -> Rotation: + """ + Apply a Tensor -> Tensor function to underlying rotation tensors, + mapping over the rotation dimension(s). Can be used e.g. to sum out + a one-hot batch dimension. + + Args: + fn: + A Tensor -> Tensor function to be mapped over the Rotation + Returns: + The transformed Rotation object + """ + if(self._rot_mats is not None): + rot_mats = self._rot_mats.view(self._rot_mats.shape[:-2] + (9,)) + rot_mats = torch.stack( + list(map(fn, torch.unbind(rot_mats, dim=-1))), dim=-1 + ) + rot_mats = rot_mats.view(rot_mats.shape[:-1] + (3, 3)) + return Rotation(rot_mats=rot_mats, quats=None) + elif(self._quats is not None): + quats = torch.stack( + list(map(fn, torch.unbind(self._quats, dim=-1))), dim=-1 + ) + return Rotation(rot_mats=None, quats=quats, normalize_quats=False) + else: + raise ValueError("Both rotations are None") + + def cuda(self) -> Rotation: + """ + Analogous to the cuda() method of torch Tensors + + Returns: + A copy of the Rotation in CUDA memory + """ + if(self._rot_mats is not None): + return Rotation(rot_mats=self._rot_mats.cuda(), quats=None) + elif(self._quats is not None): + return Rotation( + rot_mats=None, + quats=self._quats.cuda(), + normalize_quats=False + ) + else: + raise ValueError("Both rotations are None") + + def to(self, + device: Optional[torch.device], + dtype: Optional[torch.dtype] + ) -> Rotation: + """ + Analogous to the to() method of torch Tensors + + Args: + device: + A torch device + dtype: + A torch dtype + Returns: + A copy of the Rotation using the new device and dtype + """ + if(self._rot_mats is not None): + return Rotation( + rot_mats=self._rot_mats.to(device=device, dtype=dtype), + quats=None, + ) + elif(self._quats is not None): + return Rotation( + rot_mats=None, + quats=self._quats.to(device=device, dtype=dtype), + normalize_quats=False, + ) + else: + raise ValueError("Both rotations are None") + + def detach(self) -> Rotation: + """ + Returns a copy of the Rotation whose underlying Tensor has been + detached from its torch graph. + + Returns: + A copy of the Rotation whose underlying Tensor has been detached + from its torch graph + """ + if(self._rot_mats is not None): + return Rotation(rot_mats=self._rot_mats.detach(), quats=None) + elif(self._quats is not None): + return Rotation( + rot_mats=None, + quats=self._quats.detach(), + normalize_quats=False, + ) + else: + raise ValueError("Both rotations are None") + + +class Rigid: + """ + A class representing a rigid transformation. Little more than a wrapper + around two objects: a Rotation object and a [*, 3] translation + Designed to behave approximately like a single torch tensor with the + shape of the shared batch dimensions of its component parts. + """ + def __init__(self, + rots: Optional[Rotation], + trans: Optional[torch.Tensor], + ): + """ + Args: + rots: A [*, 3, 3] rotation tensor + trans: A corresponding [*, 3] translation tensor + """ + # (we need device, dtype, etc. from at least one input) + + batch_dims, dtype, device, requires_grad = None, None, None, None + if(trans is not None): + batch_dims = trans.shape[:-1] + dtype = trans.dtype + device = trans.device + requires_grad = trans.requires_grad + elif(rots is not None): + batch_dims = rots.shape + dtype = rots.dtype + device = rots.device + requires_grad = rots.requires_grad + else: + raise ValueError("At least one input argument must be specified") + + if(rots is None): + rots = Rotation.identity( + batch_dims, dtype, device, requires_grad, + ) + elif(trans is None): + trans = identity_trans( + batch_dims, dtype, device, requires_grad, + ) + + if((rots.shape != trans.shape[:-1]) or + (rots.device != trans.device)): + raise ValueError("Rots and trans incompatible") + + # Force full precision. Happens to the rotations automatically. + trans = trans.to(dtype=torch.float32) + + self._rots = rots + self._trans = trans + + @staticmethod + def identity( + shape: Tuple[int], + dtype: Optional[torch.dtype] = None, + device: Optional[torch.device] = None, + requires_grad: bool = True, + fmt: str = "quat", + ) -> Rigid: + """ + Constructs an identity transformation. + + Args: + shape: + The desired shape + dtype: + The dtype of both internal tensors + device: + The device of both internal tensors + requires_grad: + Whether grad should be enabled for the internal tensors + Returns: + The identity transformation + """ + return Rigid( + Rotation.identity(shape, dtype, device, requires_grad, fmt=fmt), + identity_trans(shape, dtype, device, requires_grad), + ) + + def __getitem__(self, + index: Any, + ) -> Rigid: + """ + Indexes the affine transformation with PyTorch-style indices. + The index is applied to the shared dimensions of both the rotation + and the translation. + + E.g.:: + + r = Rotation(rot_mats=torch.rand(10, 10, 3, 3), quats=None) + t = Rigid(r, torch.rand(10, 10, 3)) + indexed = t[3, 4:6] + assert(indexed.shape == (2,)) + assert(indexed.get_rots().shape == (2,)) + assert(indexed.get_trans().shape == (2, 3)) + + Args: + index: A standard torch tensor index. E.g. 8, (10, None, 3), + or (3, slice(0, 1, None)) + Returns: + The indexed tensor + """ + if type(index) != tuple: + index = (index,) + + return Rigid( + self._rots[index], + self._trans[index + (slice(None),)], + ) + + def __mul__(self, + right: torch.Tensor, + ) -> Rigid: + """ + Pointwise left multiplication of the transformation with a tensor. + Can be used to e.g. mask the Rigid. + + Args: + right: + The tensor multiplicand + Returns: + The product + """ + if not(isinstance(right, torch.Tensor)): + raise TypeError("The other multiplicand must be a Tensor") + + new_rots = self._rots * right + new_trans = self._trans * right[..., None] + + return Rigid(new_rots, new_trans) + + def __rmul__(self, + left: torch.Tensor, + ) -> Rigid: + """ + Reverse pointwise multiplication of the transformation with a + tensor. + + Args: + left: + The left multiplicand + Returns: + The product + """ + return self.__mul__(left) + + @property + def shape(self) -> torch.Size: + """ + Returns the shape of the shared dimensions of the rotation and + the translation. + + Returns: + The shape of the transformation + """ + s = self._trans.shape[:-1] + return s + + @property + def device(self) -> torch.device: + """ + Returns the device on which the Rigid's tensors are located. + + Returns: + The device on which the Rigid's tensors are located + """ + return self._trans.device + + def get_rots(self) -> Rotation: + """ + Getter for the rotation. + + Returns: + The rotation object + """ + return self._rots + + def get_trans(self) -> torch.Tensor: + """ + Getter for the translation. + + Returns: + The stored translation + """ + return self._trans + + def compose_q_update_vec(self, + q_update_vec: torch.Tensor, + ) -> Rigid: + """ + Composes the transformation with a quaternion update vector of + shape [*, 6], where the final 6 columns represent the x, y, and + z values of a quaternion of form (1, x, y, z) followed by a 3D + translation. + + Args: + q_vec: The quaternion update vector. + Returns: + The composed transformation. + """ + q_vec, t_vec = q_update_vec[..., :3], q_update_vec[..., 3:] + new_rots = self._rots.compose_q_update_vec(q_vec) + + trans_update = self._rots.apply(t_vec) + new_translation = self._trans + trans_update + + return Rigid(new_rots, new_translation) + + def compose(self, + r: Rigid, + ) -> Rigid: + """ + Composes the current rigid object with another. + + Args: + r: + Another Rigid object + Returns: + The composition of the two transformations + """ + new_rot = self._rots.compose_r(r._rots) + new_trans = self._rots.apply(r._trans) + self._trans + return Rigid(new_rot, new_trans) + + def apply(self, + pts: torch.Tensor, + ) -> torch.Tensor: + """ + Applies the transformation to a coordinate tensor. + + Args: + pts: A [*, 3] coordinate tensor. + Returns: + The transformed points. + """ + rotated = self._rots.apply(pts) + return rotated + self._trans + + def invert_apply(self, + pts: torch.Tensor + ) -> torch.Tensor: + """ + Applies the inverse of the transformation to a coordinate tensor. + + Args: + pts: A [*, 3] coordinate tensor + Returns: + The transformed points. + """ + pts = pts - self._trans + return self._rots.invert_apply(pts) + + def invert(self) -> Rigid: + """ + Inverts the transformation. + + Returns: + The inverse transformation. + """ + rot_inv = self._rots.invert() + trn_inv = rot_inv.apply(self._trans) + + return Rigid(rot_inv, -1 * trn_inv) + + def map_tensor_fn(self, + fn: Callable[torch.Tensor, torch.Tensor] + ) -> Rigid: + """ + Apply a Tensor -> Tensor function to underlying translation and + rotation tensors, mapping over the translation/rotation dimensions + respectively. + + Args: + fn: + A Tensor -> Tensor function to be mapped over the Rigid + Returns: + The transformed Rigid object + """ + new_rots = self._rots.map_tensor_fn(fn) + new_trans = torch.stack( + list(map(fn, torch.unbind(self._trans, dim=-1))), + dim=-1 + ) + + return Rigid(new_rots, new_trans) + + def to_tensor_4x4(self) -> torch.Tensor: + """ + Converts a transformation to a homogenous transformation tensor. + + Returns: + A [*, 4, 4] homogenous transformation tensor + """ + tensor = self._trans.new_zeros((*self.shape, 4, 4)) + tensor[..., :3, :3] = self._rots.get_rot_mats() + tensor[..., :3, 3] = self._trans + tensor[..., 3, 3] = 1 + return tensor + + @staticmethod + def from_tensor_4x4( + t: torch.Tensor + ) -> Rigid: + """ + Constructs a transformation from a homogenous transformation + tensor. + + Args: + t: [*, 4, 4] homogenous transformation tensor + Returns: + T object with shape [*] + """ + if(t.shape[-2:] != (4, 4)): + raise ValueError("Incorrectly shaped input tensor") + + rots = Rotation(rot_mats=t[..., :3, :3], quats=None) + trans = t[..., :3, 3] + + return Rigid(rots, trans) + + def to_tensor_7(self) -> torch.Tensor: + """ + Converts a transformation to a tensor with 7 final columns, four + for the quaternion followed by three for the translation. + + Returns: + A [*, 7] tensor representation of the transformation + """ + tensor = self._trans.new_zeros((*self.shape, 7)) + tensor[..., :4] = self._rots.get_quats() + tensor[..., 4:] = self._trans + + return tensor + + @staticmethod + def from_tensor_7( + t: torch.Tensor, + normalize_quats: bool = False, + ) -> Rigid: + if(t.shape[-1] != 7): + raise ValueError("Incorrectly shaped input tensor") + + quats, trans = t[..., :4], t[..., 4:] + + rots = Rotation( + rot_mats=None, + quats=quats, + normalize_quats=normalize_quats + ) + + return Rigid(rots, trans) + + @staticmethod + def from_3_points( + p_neg_x_axis: torch.Tensor, + origin: torch.Tensor, + p_xy_plane: torch.Tensor, + eps: float = 1e-8 + ) -> Rigid: + """ + Implements algorithm 21. Constructs transformations from sets of 3 + points using the Gram-Schmidt algorithm. + + Args: + p_neg_x_axis: [*, 3] coordinates + origin: [*, 3] coordinates used as frame origins + p_xy_plane: [*, 3] coordinates + eps: Small epsilon value + Returns: + A transformation object of shape [*] + """ + p_neg_x_axis = torch.unbind(p_neg_x_axis, dim=-1) + origin = torch.unbind(origin, dim=-1) + p_xy_plane = torch.unbind(p_xy_plane, dim=-1) + + e0 = [c1 - c2 for c1, c2 in zip(origin, p_neg_x_axis)] + e1 = [c1 - c2 for c1, c2 in zip(p_xy_plane, origin)] + + denom = torch.sqrt(sum((c * c for c in e0)) + eps) + e0 = [c / denom for c in e0] + dot = sum((c1 * c2 for c1, c2 in zip(e0, e1))) + e1 = [c2 - c1 * dot for c1, c2 in zip(e0, e1)] + denom = torch.sqrt(sum((c * c for c in e1)) + eps) + e1 = [c / denom for c in e1] + e2 = [ + e0[1] * e1[2] - e0[2] * e1[1], + e0[2] * e1[0] - e0[0] * e1[2], + e0[0] * e1[1] - e0[1] * e1[0], + ] + + rots = torch.stack([c for tup in zip(e0, e1, e2) for c in tup], dim=-1) + rots = rots.reshape(rots.shape[:-1] + (3, 3)) + + rot_obj = Rotation(rot_mats=rots, quats=None) + + return Rigid(rot_obj, torch.stack(origin, dim=-1)) + + def unsqueeze(self, + dim: int, + ) -> Rigid: + """ + Analogous to torch.unsqueeze. The dimension is relative to the + shared dimensions of the rotation/translation. + + Args: + dim: A positive or negative dimension index. + Returns: + The unsqueezed transformation. + """ + if dim >= len(self.shape): + raise ValueError("Invalid dimension") + rots = self._rots.unsqueeze(dim) + trans = self._trans.unsqueeze(dim if dim >= 0 else dim - 1) + + return Rigid(rots, trans) + + @staticmethod + def cat( + ts: Sequence[Rigid], + dim: int, + ) -> Rigid: + """ + Concatenates transformations along a new dimension. + + Args: + ts: + A list of T objects + dim: + The dimension along which the transformations should be + concatenated + Returns: + A concatenated transformation object + """ + rots = Rotation.cat([t._rots for t in ts], dim) + trans = torch.cat( + [t._trans for t in ts], dim=dim if dim >= 0 else dim - 1 + ) + + return Rigid(rots, trans) + + def apply_rot_fn(self, fn: Callable[Rotation, Rotation]) -> Rigid: + """ + Applies a Rotation -> Rotation function to the stored rotation + object. + + Args: + fn: A function of type Rotation -> Rotation + Returns: + A transformation object with a transformed rotation. + """ + return Rigid(fn(self._rots), self._trans) + + def apply_trans_fn(self, fn: Callable[torch.Tensor, torch.Tensor]) -> Rigid: + """ + Applies a Tensor -> Tensor function to the stored translation. + + Args: + fn: + A function of type Tensor -> Tensor to be applied to the + translation + Returns: + A transformation object with a transformed translation. + """ + return Rigid(self._rots, fn(self._trans)) + + def scale_translation(self, trans_scale_factor: float) -> Rigid: + """ + Scales the translation by a constant factor. + + Args: + trans_scale_factor: + The constant factor + Returns: + A transformation object with a scaled translation. + """ + fn = lambda t: t * trans_scale_factor + return self.apply_trans_fn(fn) + + def stop_rot_gradient(self) -> Rigid: + """ + Detaches the underlying rotation object + + Returns: + A transformation object with detached rotations + """ + fn = lambda r: r.detach() + return self.apply_rot_fn(fn) + + @staticmethod + def make_transform_from_reference(n_xyz, ca_xyz, c_xyz, eps=1e-20): + """ + Returns a transformation object from reference coordinates. + + Note that this method does not take care of symmetries. If you + provide the atom positions in the non-standard way, the N atom will + end up not at [-0.527250, 1.359329, 0.0] but instead at + [-0.527250, -1.359329, 0.0]. You need to take care of such cases in + your code. + + Args: + n_xyz: A [*, 3] tensor of nitrogen xyz coordinates. + ca_xyz: A [*, 3] tensor of carbon alpha xyz coordinates. + c_xyz: A [*, 3] tensor of carbon xyz coordinates. + Returns: + A transformation object. After applying the translation and + rotation to the reference backbone, the coordinates will + approximately equal to the input coordinates. + """ + translation = -1 * ca_xyz + n_xyz = n_xyz + translation + c_xyz = c_xyz + translation + + c_x, c_y, c_z = [c_xyz[..., i] for i in range(3)] + norm = torch.sqrt(eps + c_x ** 2 + c_y ** 2) + sin_c1 = -c_y / norm + cos_c1 = c_x / norm + zeros = sin_c1.new_zeros(sin_c1.shape) + ones = sin_c1.new_ones(sin_c1.shape) + + c1_rots = sin_c1.new_zeros((*sin_c1.shape, 3, 3)) + c1_rots[..., 0, 0] = cos_c1 + c1_rots[..., 0, 1] = -1 * sin_c1 + c1_rots[..., 1, 0] = sin_c1 + c1_rots[..., 1, 1] = cos_c1 + c1_rots[..., 2, 2] = 1 + + norm = torch.sqrt(eps + c_x ** 2 + c_y ** 2 + c_z ** 2) + sin_c2 = c_z / norm + cos_c2 = torch.sqrt(c_x ** 2 + c_y ** 2) / norm + + c2_rots = sin_c2.new_zeros((*sin_c2.shape, 3, 3)) + c2_rots[..., 0, 0] = cos_c2 + c2_rots[..., 0, 2] = sin_c2 + c2_rots[..., 1, 1] = 1 + c2_rots[..., 2, 0] = -1 * sin_c2 + c2_rots[..., 2, 2] = cos_c2 + + c_rots = rot_matmul(c2_rots, c1_rots) + n_xyz = rot_vec_mul(c_rots, n_xyz) + + _, n_y, n_z = [n_xyz[..., i] for i in range(3)] + norm = torch.sqrt(eps + n_y ** 2 + n_z ** 2) + sin_n = -n_z / norm + cos_n = n_y / norm + + n_rots = sin_c2.new_zeros((*sin_c2.shape, 3, 3)) + n_rots[..., 0, 0] = 1 + n_rots[..., 1, 1] = cos_n + n_rots[..., 1, 2] = -1 * sin_n + n_rots[..., 2, 1] = sin_n + n_rots[..., 2, 2] = cos_n + + rots = rot_matmul(n_rots, c_rots) + + rots = rots.transpose(-1, -2) + translation = -1 * translation + + rot_obj = Rotation(rot_mats=rots, quats=None) + + return Rigid(rot_obj, translation) + + def cuda(self) -> Rigid: + """ + Moves the transformation object to GPU memory + + Returns: + A version of the transformation on GPU + """ + return Rigid(self._rots.cuda(), self._trans.cuda()) diff --git a/openfold/utils/tensor_utils.py b/openfold/utils/tensor_utils.py new file mode 100644 index 0000000..b9b41dc --- /dev/null +++ b/openfold/utils/tensor_utils.py @@ -0,0 +1,121 @@ +# Copyright 2021 AlQuraishi Laboratory +# Copyright 2021 DeepMind Technologies Limited +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from functools import partial +import logging +from typing import Tuple, List, Callable, Any, Dict, Sequence, Optional + +import torch +import torch.nn as nn + + +def add(m1, m2, inplace): + # The first operation in a checkpoint can't be in-place, but it's + # nice to have in-place addition during inference. Thus... + if(not inplace): + m1 = m1 + m2 + else: + m1 += m2 + + return m1 + + +def permute_final_dims(tensor: torch.Tensor, inds: List[int]): + zero_index = -1 * len(inds) + first_inds = list(range(len(tensor.shape[:zero_index]))) + return tensor.permute(first_inds + [zero_index + i for i in inds]) + + +def flatten_final_dims(t: torch.Tensor, no_dims: int): + return t.reshape(t.shape[:-no_dims] + (-1,)) + + +def masked_mean(mask, value, dim, eps=1e-4): + mask = mask.expand(*value.shape) + return torch.sum(mask * value, dim=dim) / (eps + torch.sum(mask, dim=dim)) + + +def pts_to_distogram(pts, min_bin=2.3125, max_bin=21.6875, no_bins=64): + boundaries = torch.linspace( + min_bin, max_bin, no_bins - 1, device=pts.device + ) + dists = torch.sqrt( + torch.sum((pts.unsqueeze(-2) - pts.unsqueeze(-3)) ** 2, dim=-1) + ) + return torch.bucketize(dists, boundaries) + + +def dict_multimap(fn, dicts): + first = dicts[0] + new_dict = {} + for k, v in first.items(): + all_v = [d[k] for d in dicts] + if type(v) is dict: + new_dict[k] = dict_multimap(fn, all_v) + else: + new_dict[k] = fn(all_v) + + return new_dict + + +def one_hot(x, v_bins): + reshaped_bins = v_bins.view(((1,) * len(x.shape)) + (len(v_bins),)) + diffs = x[..., None] - reshaped_bins + am = torch.argmin(torch.abs(diffs), dim=-1) + return nn.functional.one_hot(am, num_classes=len(v_bins)).float() + + +def batched_gather(data, inds, dim=0, no_batch_dims=0): + ranges = [] + for i, s in enumerate(data.shape[:no_batch_dims]): + r = torch.arange(s) + r = r.view(*(*((1,) * i), -1, *((1,) * (len(inds.shape) - i - 1)))) + ranges.append(r) + + remaining_dims = [ + slice(None) for _ in range(len(data.shape) - no_batch_dims) + ] + remaining_dims[dim - no_batch_dims if dim >= 0 else dim] = inds + ranges.extend(remaining_dims) + return data[ranges] + + +# With tree_map, a poor man's JAX tree_map +def dict_map(fn, dic, leaf_type): + new_dict = {} + for k, v in dic.items(): + if type(v) is dict: + new_dict[k] = dict_map(fn, v, leaf_type) + else: + new_dict[k] = tree_map(fn, v, leaf_type) + + return new_dict + + +def tree_map(fn, tree, leaf_type): + if isinstance(tree, dict): + return dict_map(fn, tree, leaf_type) + elif isinstance(tree, list): + return [tree_map(fn, x, leaf_type) for x in tree] + elif isinstance(tree, tuple): + return tuple([tree_map(fn, x, leaf_type) for x in tree]) + elif isinstance(tree, leaf_type): + return fn(tree) + else: + print(type(tree)) + raise ValueError("Not supported") + + +tensor_tree_map = partial(tree_map, leaf_type=torch.Tensor) diff --git a/outputs/sc_default/backbones/1BC8_1.pdb b/outputs/sc_default/backbones/1BC8_1.pdb new file mode 100644 index 0000000..3ef9304 --- /dev/null +++ b/outputs/sc_default/backbones/1BC8_1.pdb @@ -0,0 +1,782 @@ +REMARK AtomMap (Selection '(backbone) and ...occupancy > 0))') + (Selection '(not protein an...(occupancy > 0)') +ATOM 1 N SER C 1 -14.358 13.416 9.007 1.00 0.11 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 0.11 C +ATOM 3 C SER C 1 -13.362 12.270 7.055 1.00 0.11 C +ATOM 4 O SER C 1 -13.026 12.659 5.930 1.00 0.11 O +ATOM 5 N ARG C 2 -12.633 11.425 7.779 1.00 0.11 N +ATOM 6 CA ARG C 2 -11.368 10.876 7.296 1.00 0.11 C +ATOM 7 C ARG C 2 -11.590 9.499 6.655 1.00 0.11 C +ATOM 8 O ARG C 2 -12.731 9.052 6.492 1.00 0.11 O +ATOM 9 N SER C 3 -10.499 8.834 6.284 1.00 0.72 N +ATOM 10 CA SER C 3 -10.591 7.502 5.691 1.00 0.72 C +ATOM 11 C SER C 3 -10.700 6.479 6.821 1.00 0.72 C +ATOM 12 O SER C 3 -9.978 6.570 7.826 1.00 0.72 O +ATOM 13 N PRO C 4 -11.609 5.518 6.662 1.00 0.18 N +ATOM 14 CA PRO C 4 -11.808 4.473 7.667 1.00 0.18 C +ATOM 15 C PRO C 4 -10.742 3.401 7.494 1.00 0.18 C +ATOM 16 O PRO C 4 -10.769 2.359 8.155 1.00 0.18 O +ATOM 17 N ILE C 5 -9.810 3.666 6.585 1.00 0.57 N +ATOM 18 CA ILE C 5 -8.735 2.739 6.294 1.00 0.57 C +ATOM 19 C ILE C 5 -7.933 2.403 7.549 1.00 0.57 C +ATOM 20 O ILE C 5 -7.698 3.252 8.412 1.00 0.57 O +ATOM 21 N SER C 6 -7.537 1.141 7.630 1.00 0.31 N +ATOM 22 CA SER C 6 -6.743 0.612 8.726 1.00 0.31 C +ATOM 23 C SER C 6 -5.270 0.853 8.347 1.00 0.31 C +ATOM 24 O SER C 6 -4.983 1.093 7.175 1.00 0.31 O +ATOM 25 N LEU C 7 -4.339 0.805 9.302 1.00 0.47 N +ATOM 26 CA LEU C 7 -2.934 1.042 8.934 1.00 0.47 C +ATOM 27 C LEU C 7 -2.346 -0.105 8.111 1.00 0.47 C +ATOM 28 O LEU C 7 -1.597 0.127 7.163 1.00 0.47 O +ATOM 29 N HIS C 8 -2.672 -1.342 8.456 1.00 0.40 N +ATOM 30 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.40 C +ATOM 31 C HIS C 8 -2.766 -2.496 6.303 1.00 0.40 C +ATOM 32 O HIS C 8 -2.176 -3.028 5.373 1.00 0.40 O +ATOM 33 N GLU C 9 -3.956 -1.915 6.159 1.00 0.37 N +ATOM 34 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.37 C +ATOM 35 C GLU C 9 -4.031 -0.811 3.997 1.00 0.37 C +ATOM 36 O GLU C 9 -3.926 -0.942 2.779 1.00 0.37 O +ATOM 37 N PHE C 10 -3.644 0.277 4.654 1.00 0.92 N +ATOM 38 CA PHE C 10 -3.032 1.420 4.001 1.00 0.92 C +ATOM 39 C PHE C 10 -1.670 1.009 3.451 1.00 0.92 C +ATOM 40 O PHE C 10 -1.290 1.417 2.357 1.00 0.92 O +ATOM 41 N ILE C 11 -0.944 0.193 4.211 1.00 0.45 N +ATOM 42 CA ILE C 11 0.369 -0.277 3.776 1.00 0.45 C +ATOM 43 C ILE C 11 0.181 -1.185 2.575 1.00 0.45 C +ATOM 44 O ILE C 11 0.926 -1.104 1.598 1.00 0.45 O +ATOM 45 N ASP C 12 -0.833 -2.043 2.660 1.00 0.30 N +ATOM 46 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.30 C +ATOM 47 C ASP C 12 -1.523 -2.162 0.331 1.00 0.30 C +ATOM 48 O ASP C 12 -1.217 -2.566 -0.785 1.00 0.30 O +ATOM 49 N GLU C 13 -2.155 -1.015 0.517 1.00 0.14 N +ATOM 50 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.14 C +ATOM 51 C GLU C 13 -1.292 0.389 -1.324 1.00 0.14 C +ATOM 52 O GLU C 13 -1.210 0.358 -2.554 1.00 0.14 O +ATOM 53 N LEU C 14 -0.335 0.897 -0.549 1.00 0.91 N +ATOM 54 CA LEU C 14 0.901 1.459 -1.108 1.00 0.91 C +ATOM 55 C LEU C 14 1.700 0.372 -1.809 1.00 0.91 C +ATOM 56 O LEU C 14 2.312 0.602 -2.858 1.00 0.91 O +ATOM 57 N LEU C 15 1.689 -0.816 -1.217 1.00 0.92 N +ATOM 58 CA LEU C 15 2.410 -1.956 -1.759 1.00 0.92 C +ATOM 59 C LEU C 15 1.807 -2.461 -3.092 1.00 0.92 C +ATOM 60 O LEU C 15 2.419 -3.262 -3.791 1.00 0.92 O +ATOM 61 N SER C 16 0.615 -1.991 -3.438 1.00 0.40 N +ATOM 62 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.40 C +ATOM 63 C SER C 16 0.300 -1.509 -5.867 1.00 0.40 C +ATOM 64 O SER C 16 0.163 -1.903 -7.024 1.00 0.40 O +ATOM 65 N ASP C 17 0.766 -0.300 -5.581 1.00 0.30 N +ATOM 66 CA ASP C 17 1.094 0.654 -6.628 1.00 0.30 C +ATOM 67 C ASP C 17 2.595 0.875 -6.823 1.00 0.30 C +ATOM 68 O ASP C 17 3.308 1.257 -5.893 1.00 0.30 O +ATOM 69 N PRO C 18 3.088 0.651 -8.056 1.00 0.52 N +ATOM 70 CA PRO C 18 4.506 0.820 -8.397 1.00 0.52 C +ATOM 71 C PRO C 18 5.018 2.202 -8.032 1.00 0.52 C +ATOM 72 O PRO C 18 6.188 2.374 -7.705 1.00 0.52 O +ATOM 73 N LYS C 19 4.128 3.184 -8.093 1.00 0.27 N +ATOM 74 CA LYS C 19 4.476 4.559 -7.780 1.00 0.27 C +ATOM 75 C LYS C 19 5.068 4.718 -6.385 1.00 0.27 C +ATOM 76 O LYS C 19 5.790 5.683 -6.128 1.00 0.27 O +ATOM 77 N TYR C 20 4.756 3.785 -5.489 1.00 0.60 N +ATOM 78 CA TYR C 20 5.246 3.857 -4.110 1.00 0.60 C +ATOM 79 C TYR C 20 6.346 2.871 -3.777 1.00 0.60 C +ATOM 80 O TYR C 20 6.733 2.745 -2.610 1.00 0.60 O +ATOM 81 N ALA C 21 6.839 2.163 -4.791 1.00 0.17 N +ATOM 82 CA ALA C 21 7.899 1.180 -4.591 1.00 0.17 C +ATOM 83 C ALA C 21 9.150 1.832 -4.004 1.00 0.17 C +ATOM 84 O ALA C 21 9.897 1.197 -3.257 1.00 0.17 O +ATOM 85 N HIS C 22 9.378 3.098 -4.334 1.00 0.20 N +ATOM 86 CA HIS C 22 10.550 3.795 -3.815 1.00 0.20 C +ATOM 87 C HIS C 22 10.450 4.075 -2.319 1.00 0.20 C +ATOM 88 O HIS C 22 11.466 4.326 -1.680 1.00 0.20 O +ATOM 89 N ILE C 23 9.241 4.039 -1.756 1.00 0.48 N +ATOM 90 CA ILE C 23 9.090 4.302 -0.325 1.00 0.48 C +ATOM 91 C ILE C 23 8.722 3.068 0.499 1.00 0.48 C +ATOM 92 O ILE C 23 8.972 3.021 1.713 1.00 0.48 O +ATOM 93 N ILE C 24 8.132 2.075 -0.158 1.00 0.68 N +ATOM 94 CA ILE C 24 7.755 0.821 0.492 1.00 0.68 C +ATOM 95 C ILE C 24 7.678 -0.280 -0.570 1.00 0.68 C +ATOM 96 O ILE C 24 6.964 -0.156 -1.564 1.00 0.68 O +ATOM 97 N ARG C 25 8.434 -1.354 -0.367 1.00 0.19 N +ATOM 98 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.19 C +ATOM 99 C ARG C 25 8.447 -3.820 -0.703 1.00 0.19 C +ATOM 100 O ARG C 25 8.791 -3.980 0.470 1.00 0.19 O +ATOM 101 N TRP C 26 8.031 -4.821 -1.474 1.00 0.87 N +ATOM 102 CA TRP C 26 8.006 -6.191 -0.972 1.00 0.87 C +ATOM 103 C TRP C 26 9.446 -6.677 -1.057 1.00 0.87 C +ATOM 104 O TRP C 26 10.159 -6.364 -2.021 1.00 0.87 O +ATOM 105 N THR C 27 9.876 -7.430 -0.052 1.00 0.63 N +ATOM 106 CA THR C 27 11.232 -7.957 -0.026 1.00 0.63 C +ATOM 107 C THR C 27 11.215 -9.474 -0.020 1.00 0.63 C +ATOM 108 O THR C 27 12.252 -10.122 0.112 1.00 0.63 O +ATOM 109 N SER C 28 10.022 -10.040 -0.159 1.00 0.73 N +ATOM 110 CA SER C 28 9.868 -11.486 -0.203 1.00 0.73 C +ATOM 111 C SER C 28 8.556 -11.828 -0.896 1.00 0.73 C +ATOM 112 O SER C 28 7.742 -10.939 -1.162 1.00 0.73 O +ATOM 113 N ASP C 29 8.365 -13.114 -1.195 1.00 0.25 N +ATOM 114 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.25 C +ATOM 115 C ASP C 29 6.224 -14.245 -0.796 1.00 0.25 C +ATOM 116 O ASP C 29 5.378 -15.085 -1.139 1.00 0.25 O +ATOM 117 N ASP C 30 6.406 -13.875 0.475 1.00 0.36 N +ATOM 118 CA ASP C 30 5.564 -14.422 1.534 1.00 0.36 C +ATOM 119 C ASP C 30 5.128 -13.409 2.596 1.00 0.36 C +ATOM 120 O ASP C 30 4.908 -13.765 3.757 1.00 0.36 O +ATOM 121 N GLY C 31 5.001 -12.145 2.190 1.00 0.93 N +ATOM 122 CA GLY C 31 4.542 -11.109 3.104 1.00 0.93 C +ATOM 123 C GLY C 31 5.525 -10.097 3.664 1.00 0.93 C +ATOM 124 O GLY C 31 5.108 -9.128 4.297 1.00 0.93 O +ATOM 125 N ARG C 32 6.816 -10.309 3.436 1.00 0.73 N +ATOM 126 CA ARG C 32 7.860 -9.414 3.937 1.00 0.73 C +ATOM 127 C ARG C 32 7.968 -8.122 3.119 1.00 0.73 C +ATOM 128 O ARG C 32 7.941 -8.145 1.888 1.00 0.73 O +ATOM 129 N PHE C 33 8.091 -6.992 3.803 1.00 0.92 N +ATOM 130 CA PHE C 33 8.195 -5.713 3.119 1.00 0.92 C +ATOM 131 C PHE C 33 9.123 -4.791 3.883 1.00 0.92 C +ATOM 132 O PHE C 33 9.396 -5.025 5.056 1.00 0.92 O +ATOM 133 N ARG C 34 9.606 -3.748 3.211 1.00 0.45 N +ATOM 134 CA ARG C 34 10.522 -2.791 3.819 1.00 0.45 C +ATOM 135 C ARG C 34 10.136 -1.342 3.532 1.00 0.45 C +ATOM 136 O ARG C 34 9.821 -0.972 2.391 1.00 0.45 O +ATOM 137 N LEU C 35 10.147 -0.527 4.587 1.00 0.67 N +ATOM 138 CA LEU C 35 9.837 0.890 4.475 1.00 0.67 C +ATOM 139 C LEU C 35 11.118 1.607 4.045 1.00 0.67 C +ATOM 140 O LEU C 35 11.896 2.086 4.884 1.00 0.67 O +ATOM 141 N VAL C 36 11.337 1.666 2.731 1.00 0.68 N +ATOM 142 CA VAL C 36 12.523 2.307 2.177 1.00 0.68 C +ATOM 143 C VAL C 36 12.591 3.754 2.608 1.00 0.68 C +ATOM 144 O VAL C 36 13.658 4.253 2.933 1.00 0.68 O +ATOM 145 N LYS C 37 11.441 4.422 2.595 1.00 0.23 N +ATOM 146 CA LYS C 37 11.324 5.820 2.996 1.00 0.23 C +ATOM 147 C LYS C 37 10.264 5.872 4.111 1.00 0.23 C +ATOM 148 O LYS C 37 9.114 6.265 3.882 1.00 0.23 O +ATOM 149 N PRO C 38 10.682 5.474 5.314 1.00 0.91 N +ATOM 150 CA PRO C 38 9.828 5.395 6.496 1.00 0.91 C +ATOM 151 C PRO C 38 9.088 6.667 6.895 1.00 0.91 C +ATOM 152 O PRO C 38 7.893 6.616 7.199 1.00 0.91 O +ATOM 153 N GLU C 39 9.785 7.801 6.900 1.00 0.57 N +ATOM 154 CA GLU C 39 9.163 9.073 7.247 1.00 0.57 C +ATOM 155 C GLU C 39 8.218 9.536 6.129 1.00 0.57 C +ATOM 156 O GLU C 39 7.218 10.212 6.385 1.00 0.57 O +ATOM 157 N GLU C 40 8.537 9.187 4.883 1.00 0.34 N +ATOM 158 CA GLU C 40 7.668 9.576 3.785 1.00 0.34 C +ATOM 159 C GLU C 40 6.354 8.786 3.881 1.00 0.34 C +ATOM 160 O GLU C 40 5.276 9.342 3.668 1.00 0.34 O +ATOM 161 N VAL C 41 6.441 7.498 4.213 1.00 0.88 N +ATOM 162 CA VAL C 41 5.245 6.659 4.362 1.00 0.88 C +ATOM 163 C VAL C 41 4.414 7.203 5.534 1.00 0.88 C +ATOM 164 O VAL C 41 3.185 7.242 5.464 1.00 0.88 O +ATOM 165 N ALA C 42 5.091 7.633 6.602 1.00 0.89 N +ATOM 166 CA ALA C 42 4.412 8.161 7.792 1.00 0.89 C +ATOM 167 C ALA C 42 3.652 9.457 7.514 1.00 0.89 C +ATOM 168 O ALA C 42 2.543 9.671 8.025 1.00 0.89 O +ATOM 169 N LYS C 43 4.250 10.330 6.715 1.00 0.25 N +ATOM 170 CA LYS C 43 3.610 11.592 6.367 1.00 0.25 C +ATOM 171 C LYS C 43 2.358 11.292 5.542 1.00 0.25 C +ATOM 172 O LYS C 43 1.308 11.923 5.724 1.00 0.25 O +ATOM 173 N LEU C 44 2.468 10.309 4.653 1.00 0.54 N +ATOM 174 CA LEU C 44 1.354 9.894 3.790 1.00 0.54 C +ATOM 175 C LEU C 44 0.209 9.334 4.630 1.00 0.54 C +ATOM 176 O LEU C 44 -0.964 9.530 4.322 1.00 0.54 O +ATOM 177 N TRP C 45 0.569 8.623 5.692 1.00 0.92 N +ATOM 178 CA TRP C 45 -0.403 8.025 6.606 1.00 0.92 C +ATOM 179 C TRP C 45 -1.100 9.140 7.400 1.00 0.92 C +ATOM 180 O TRP C 45 -2.317 9.114 7.613 1.00 0.92 O +ATOM 181 N GLY C 46 -0.324 10.133 7.818 1.00 0.93 N +ATOM 182 CA GLY C 46 -0.893 11.245 8.559 1.00 0.93 C +ATOM 183 C GLY C 46 -1.851 12.069 7.706 1.00 0.93 C +ATOM 184 O GLY C 46 -2.833 12.613 8.213 1.00 0.93 O +ATOM 185 N GLU C 47 -1.563 12.179 6.411 1.00 0.27 N +ATOM 186 CA GLU C 47 -2.429 12.931 5.512 1.00 0.27 C +ATOM 187 C GLU C 47 -3.747 12.161 5.392 1.00 0.27 C +ATOM 188 O GLU C 47 -4.834 12.741 5.446 1.00 0.27 O +ATOM 189 N GLU C 48 -3.642 10.844 5.257 1.00 0.26 N +ATOM 190 CA GLU C 48 -4.813 9.987 5.133 1.00 0.26 C +ATOM 191 C GLU C 48 -5.712 10.021 6.381 1.00 0.26 C +ATOM 192 O GLU C 48 -6.934 10.081 6.273 1.00 0.26 O +ATOM 193 N LYS C 49 -5.100 9.988 7.562 1.00 0.55 N +ATOM 194 CA LYS C 49 -5.845 9.991 8.817 1.00 0.55 C +ATOM 195 C LYS C 49 -6.034 11.386 9.389 1.00 0.55 C +ATOM 196 O LYS C 49 -6.663 11.553 10.427 1.00 0.55 O +ATOM 197 N GLY C 50 -5.481 12.387 8.716 1.00 0.60 N +ATOM 198 CA GLY C 50 -5.598 13.761 9.178 1.00 0.60 C +ATOM 199 C GLY C 50 -4.805 14.041 10.468 1.00 0.60 C +ATOM 200 O GLY C 50 -5.278 14.755 11.353 1.00 0.60 O +ATOM 201 N LYS C 51 -3.605 13.471 10.567 1.00 0.52 N +ATOM 202 CA LYS C 51 -2.727 13.671 11.730 1.00 0.52 C +ATOM 203 C LYS C 51 -1.411 14.280 11.218 1.00 0.52 C +ATOM 204 O LYS C 51 -0.425 13.570 11.007 1.00 0.52 O +ATOM 205 N PRO C 52 -1.381 15.610 11.033 1.00 0.82 N +ATOM 206 CA PRO C 52 -0.212 16.345 10.537 1.00 0.82 C +ATOM 207 C PRO C 52 1.104 16.112 11.244 1.00 0.82 C +ATOM 208 O PRO C 52 2.155 16.373 10.672 1.00 0.82 O +ATOM 209 N LYS C 53 1.060 15.627 12.479 1.00 0.33 N +ATOM 210 CA LYS C 53 2.297 15.396 13.219 1.00 0.33 C +ATOM 211 C LYS C 53 2.729 13.937 13.211 1.00 0.33 C +ATOM 212 O LYS C 53 3.606 13.539 13.977 1.00 0.33 O +ATOM 213 N MET C 54 2.114 13.144 12.334 1.00 0.76 N +ATOM 214 CA MET C 54 2.438 11.727 12.221 1.00 0.76 C +ATOM 215 C MET C 54 3.869 11.546 11.720 1.00 0.76 C +ATOM 216 O MET C 54 4.325 12.263 10.824 1.00 0.76 O +ATOM 217 N ASN C 55 4.588 10.605 12.317 1.00 0.75 N +ATOM 218 CA ASN C 55 5.947 10.331 11.880 1.00 0.75 C +ATOM 219 C ASN C 55 6.185 8.840 12.036 1.00 0.75 C +ATOM 220 O ASN C 55 5.294 8.108 12.496 1.00 0.75 O +ATOM 221 N TRP C 56 7.368 8.378 11.644 1.00 0.31 N +ATOM 222 CA TRP C 56 7.657 6.957 11.734 1.00 0.31 C +ATOM 223 C TRP C 56 7.709 6.457 13.178 1.00 0.31 C +ATOM 224 O TRP C 56 7.413 5.294 13.448 1.00 0.31 O +ATOM 225 N LYS C 57 8.089 7.333 14.100 1.00 0.30 N +ATOM 226 CA LYS C 57 8.156 6.952 15.508 1.00 0.30 C +ATOM 227 C LYS C 57 6.808 6.390 15.949 1.00 0.30 C +ATOM 228 O LYS C 57 6.719 5.256 16.418 1.00 0.30 O +ATOM 229 N ASN C 58 5.761 7.191 15.778 1.00 0.70 N +ATOM 230 CA ASN C 58 4.413 6.796 16.162 1.00 0.70 C +ATOM 231 C ASN C 58 3.806 5.728 15.251 1.00 0.70 C +ATOM 232 O ASN C 58 3.042 4.896 15.714 1.00 0.70 O +ATOM 233 N MET C 59 4.131 5.745 13.959 1.00 0.42 N +ATOM 234 CA MET C 59 3.596 4.726 13.054 1.00 0.42 C +ATOM 235 C MET C 59 4.143 3.365 13.478 1.00 0.42 C +ATOM 236 O MET C 59 3.419 2.372 13.518 1.00 0.42 O +ATOM 237 N HIS C 60 5.430 3.329 13.806 1.00 0.34 N +ATOM 238 CA HIS C 60 6.062 2.097 14.238 1.00 0.34 C +ATOM 239 C HIS C 60 5.406 1.599 15.537 1.00 0.34 C +ATOM 240 O HIS C 60 5.298 0.392 15.756 1.00 0.34 O +ATOM 241 N LYS C 61 4.961 2.509 16.402 1.00 0.22 N +ATOM 242 CA LYS C 61 4.311 2.062 17.636 1.00 0.22 C +ATOM 243 C LYS C 61 3.026 1.323 17.282 1.00 0.22 C +ATOM 244 O LYS C 61 2.678 0.328 17.920 1.00 0.22 O +ATOM 245 N ALA C 62 2.321 1.818 16.262 1.00 0.71 N +ATOM 246 CA ALA C 62 1.086 1.187 15.794 1.00 0.71 C +ATOM 247 C ALA C 62 1.404 -0.187 15.209 1.00 0.71 C +ATOM 248 O ALA C 62 0.632 -1.138 15.361 1.00 0.71 O +ATOM 249 N LEU C 63 2.544 -0.301 14.529 1.00 0.58 N +ATOM 250 CA LEU C 63 2.934 -1.583 13.961 1.00 0.58 C +ATOM 251 C LEU C 63 3.232 -2.545 15.106 1.00 0.58 C +ATOM 252 O LEU C 63 2.899 -3.727 15.039 1.00 0.58 O +ATOM 253 N ARG C 64 3.853 -2.034 16.162 1.00 0.75 N +ATOM 254 CA ARG C 64 4.197 -2.873 17.304 1.00 0.75 C +ATOM 255 C ARG C 64 2.961 -3.443 17.983 1.00 0.75 C +ATOM 256 O ARG C 64 3.001 -4.522 18.564 1.00 0.75 O +ATOM 257 N GLY C 65 1.852 -2.726 17.888 1.00 0.33 N +ATOM 258 CA GLY C 65 0.602 -3.202 18.471 1.00 0.33 C +ATOM 259 C GLY C 65 0.064 -4.378 17.654 1.00 0.33 C +ATOM 260 O GLY C 65 -0.732 -5.179 18.144 1.00 0.33 O +ATOM 261 N TYR C 66 0.508 -4.485 16.405 1.00 0.75 N +ATOM 262 CA TYR C 66 0.065 -5.565 15.534 1.00 0.75 C +ATOM 263 C TYR C 66 0.768 -6.874 15.891 1.00 0.75 C +ATOM 264 O TYR C 66 0.320 -7.946 15.492 1.00 0.75 O +ATOM 265 N LYS C 67 1.871 -6.792 16.632 1.00 0.78 N +ATOM 266 CA LYS C 67 2.606 -7.999 17.015 1.00 0.78 C +ATOM 267 C LYS C 67 1.705 -8.898 17.852 1.00 0.78 C +ATOM 268 O LYS C 67 1.666 -10.115 17.673 1.00 0.78 O +ATOM 269 N LYS C 68 1.000 -8.272 18.785 1.00 0.52 N +ATOM 270 CA LYS C 68 0.084 -8.964 19.684 1.00 0.52 C +ATOM 271 C LYS C 68 -1.109 -9.530 18.910 1.00 0.52 C +ATOM 272 O LYS C 68 -1.571 -10.649 19.168 1.00 0.52 O +ATOM 273 N LYS C 69 -1.598 -8.736 17.962 1.00 0.58 N +ATOM 274 CA LYS C 69 -2.733 -9.109 17.137 1.00 0.58 C +ATOM 275 C LYS C 69 -2.364 -10.141 16.087 1.00 0.58 C +ATOM 276 O LYS C 69 -3.232 -10.741 15.458 1.00 0.58 O +ATOM 277 N LYS C 70 -1.071 -10.350 15.899 1.00 0.27 N +ATOM 278 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.27 C +ATOM 279 C LYS C 70 -0.943 -10.912 13.490 1.00 0.27 C +ATOM 280 O LYS C 70 -1.236 -11.763 12.661 1.00 0.27 O +ATOM 281 N ILE C 71 -0.916 -9.615 13.215 1.00 0.72 N +ATOM 282 CA ILE C 71 -1.207 -9.113 11.879 1.00 0.72 C +ATOM 283 C ILE C 71 0.127 -8.886 11.176 1.00 0.72 C +ATOM 284 O ILE C 71 0.306 -9.250 10.014 1.00 0.72 O +ATOM 285 N ILE C 72 1.058 -8.290 11.912 1.00 0.83 N +ATOM 286 CA ILE C 72 2.390 -7.989 11.409 1.00 0.83 C +ATOM 287 C ILE C 72 3.421 -8.258 12.508 1.00 0.83 C +ATOM 288 O ILE C 72 3.170 -8.020 13.692 1.00 0.83 O +ATOM 289 N GLU C 73 4.574 -8.777 12.103 1.00 0.18 N +ATOM 290 CA GLU C 73 5.657 -9.043 13.026 1.00 0.18 C +ATOM 291 C GLU C 73 6.886 -8.323 12.487 1.00 0.18 C +ATOM 292 O GLU C 73 6.925 -7.929 11.320 1.00 0.18 O +ATOM 293 N THR C 74 7.876 -8.120 13.343 1.00 0.61 N +ATOM 294 CA THR C 74 9.099 -7.454 12.934 1.00 0.61 C +ATOM 295 C THR C 74 10.081 -8.490 12.388 1.00 0.61 C +ATOM 296 O THR C 74 10.115 -9.625 12.870 1.00 0.61 O +ATOM 297 N VAL C 75 10.838 -8.128 11.350 1.00 0.87 N +ATOM 298 CA VAL C 75 11.859 -9.038 10.829 1.00 0.87 C +ATOM 299 C VAL C 75 13.081 -8.613 11.652 1.00 0.87 C +ATOM 300 O VAL C 75 13.637 -7.535 11.449 1.00 0.87 O +ATOM 301 N LYS C 76 13.467 -9.452 12.608 1.00 0.38 N +ATOM 302 CA LYS C 76 14.576 -9.143 13.503 1.00 0.38 C +ATOM 303 C LYS C 76 15.916 -8.827 12.830 1.00 0.38 C +ATOM 304 O LYS C 76 16.351 -9.525 11.908 1.00 0.38 O +ATOM 305 N GLY C 77 16.560 -7.762 13.306 1.00 0.30 N +ATOM 306 CA GLY C 77 17.860 -7.362 12.789 1.00 0.30 C +ATOM 307 C GLY C 77 17.910 -6.851 11.361 1.00 0.30 C +ATOM 308 O GLY C 77 18.944 -6.946 10.703 1.00 0.30 O +ATOM 309 N LYS C 78 16.796 -6.310 10.882 1.00 0.49 N +ATOM 310 CA LYS C 78 16.718 -5.771 9.526 1.00 0.49 C +ATOM 311 C LYS C 78 15.926 -4.480 9.563 1.00 0.49 C +ATOM 312 O LYS C 78 14.704 -4.496 9.476 1.00 0.49 O +ATOM 313 N PRO C 79 16.639 -3.367 9.695 1.00 0.27 N +ATOM 314 CA PRO C 79 16.029 -2.045 9.769 1.00 0.27 C +ATOM 315 C PRO C 79 14.916 -1.814 8.754 1.00 0.27 C +ATOM 316 O PRO C 79 15.066 -2.109 7.569 1.00 0.27 O +ATOM 317 N TYR C 80 13.795 -1.295 9.254 1.00 0.83 N +ATOM 318 CA TYR C 80 12.615 -0.972 8.454 1.00 0.83 C +ATOM 319 C TYR C 80 11.898 -2.143 7.774 1.00 0.83 C +ATOM 320 O TYR C 80 10.962 -1.936 6.998 1.00 0.83 O +ATOM 321 N GLU C 81 12.325 -3.367 8.079 1.00 0.41 N +ATOM 322 CA GLU C 81 11.723 -4.553 7.489 1.00 0.41 C +ATOM 323 C GLU C 81 10.730 -5.217 8.435 1.00 0.41 C +ATOM 324 O GLU C 81 11.028 -5.455 9.611 1.00 0.41 O +ATOM 325 N TYR C 82 9.552 -5.515 7.899 1.00 0.59 N +ATOM 326 CA TYR C 82 8.475 -6.140 8.649 1.00 0.59 C +ATOM 327 C TYR C 82 7.896 -7.264 7.810 1.00 0.59 C +ATOM 328 O TYR C 82 8.253 -7.438 6.647 1.00 0.59 O +ATOM 329 N LYS C 83 6.977 -8.016 8.397 1.00 0.42 N +ATOM 330 CA LYS C 83 6.372 -9.119 7.685 1.00 0.42 C +ATOM 331 C LYS C 83 4.920 -9.292 8.044 1.00 0.42 C +ATOM 332 O LYS C 83 4.553 -9.245 9.214 1.00 0.42 O +ATOM 333 N PHE C 84 4.089 -9.482 7.030 1.00 0.90 N +ATOM 334 CA PHE C 84 2.678 -9.712 7.264 1.00 0.90 C +ATOM 335 C PHE C 84 2.607 -11.164 7.727 1.00 0.90 C +ATOM 336 O PHE C 84 3.049 -12.067 7.017 1.00 0.90 O +ATOM 337 N VAL C 85 2.071 -11.388 8.925 1.00 0.74 N +ATOM 338 CA VAL C 85 1.985 -12.740 9.467 1.00 0.74 C +ATOM 339 C VAL C 85 1.360 -13.705 8.479 1.00 0.74 C +ATOM 340 O VAL C 85 1.939 -14.754 8.183 1.00 0.74 O +ATOM 341 N ASN C 86 0.183 -13.359 7.967 1.00 0.31 N +ATOM 342 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.31 C +ATOM 343 C ASN C 86 -1.010 -13.449 5.796 1.00 0.31 C +ATOM 344 O ASN C 86 -2.179 -13.051 5.728 1.00 0.31 O +ATOM 345 N TYR C 87 -0.102 -13.221 4.855 1.00 0.71 N +ATOM 346 CA TYR C 87 -0.418 -12.532 3.617 1.00 0.71 C +ATOM 347 C TYR C 87 -0.442 -13.663 2.600 1.00 0.71 C +ATOM 348 O TYR C 87 0.460 -14.490 2.588 1.00 0.71 O +ATOM 349 N PRO C 88 -1.474 -13.726 1.743 1.00 0.91 N +ATOM 350 CA PRO C 88 -2.643 -12.851 1.604 1.00 0.91 C +ATOM 351 C PRO C 88 -3.914 -13.295 2.337 1.00 0.91 C +ATOM 352 O PRO C 88 -5.005 -12.823 2.027 1.00 0.91 O +ATOM 353 N GLU C 89 -3.787 -14.208 3.290 1.00 0.78 N +ATOM 354 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.78 C +ATOM 355 C GLU C 89 -5.803 -13.534 4.586 1.00 0.78 C +ATOM 356 O GLU C 89 -7.038 -13.619 4.636 1.00 0.78 O +ATOM 357 N HIS C 90 -5.140 -12.452 4.982 1.00 0.30 N +ATOM 358 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.30 C +ATOM 359 C HIS C 90 -6.670 -10.532 4.491 1.00 0.30 C +ATOM 360 O HIS C 90 -7.395 -9.588 4.829 1.00 0.30 O +ATOM 361 N HIS C 91 -6.577 -10.948 3.228 1.00 0.87 N +ATOM 362 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.87 C +ATOM 363 C HIS C 91 -8.600 -11.055 1.730 1.00 0.87 C +ATOM 364 O HIS C 91 -9.434 -10.527 1.002 1.00 0.87 O +ATOM 365 N HIS C 92 -8.733 -12.301 2.167 1.00 0.71 N +ATOM 366 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.71 C +ATOM 367 C HIS C 92 -10.546 -13.404 3.247 1.00 0.71 C +ATOM 368 O HIS C 92 -10.434 -14.541 3.724 1.00 0.71 O +ATOM 369 N HIS C 93 -11.152 -12.402 3.878 1.00 0.46 N +ATOM 370 CA HIS C 93 -11.779 -12.611 5.167 1.00 0.46 C +ATOM 371 C HIS C 93 -13.050 -13.403 4.882 1.00 0.46 C +ATOM 372 O HIS C 93 -13.476 -14.188 5.762 1.00 0.46 O +ATOM 373 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 374 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 375 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 376 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 377 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 378 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 379 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 380 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 381 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 382 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 383 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 384 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 385 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 386 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 387 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 388 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 389 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 390 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 391 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 392 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 393 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 394 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 395 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 396 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 397 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 398 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 399 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 400 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 401 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 402 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 403 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 404 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 405 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 406 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 407 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 408 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 409 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 410 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 411 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 412 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 413 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 414 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 415 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 416 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 417 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 418 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 419 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 420 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 421 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 422 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 423 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 424 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 425 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 426 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 427 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 428 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 429 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 430 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 431 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 432 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 433 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 434 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 435 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 436 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 437 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 438 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 439 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 440 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 441 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 442 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 443 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 444 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 445 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 446 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 447 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 448 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 449 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 450 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 451 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 452 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 453 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 454 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 455 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 456 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 457 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 458 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 459 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 460 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 461 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 462 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 463 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 464 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 465 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 466 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 467 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 468 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 469 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 470 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 471 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 472 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 473 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 474 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 475 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 476 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 477 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 478 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 479 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 480 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 481 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 482 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 483 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 484 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 485 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 486 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 487 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 488 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 489 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 490 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 491 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 492 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 493 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 494 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 495 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 496 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 497 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 498 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 499 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 500 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 501 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 502 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 503 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 504 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 505 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 506 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 507 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 508 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 509 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 510 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 511 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 512 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 513 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 514 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 515 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 516 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 517 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 518 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 519 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 520 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 521 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 522 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 523 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 524 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 525 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 526 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 527 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 528 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 529 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 530 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 531 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 532 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 533 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 534 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 535 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 536 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 537 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 538 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 539 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 540 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 541 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 542 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 543 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 544 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 545 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 546 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 547 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 548 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 549 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 550 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 551 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 552 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 553 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 554 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 555 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 556 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 557 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 558 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 559 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 560 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 561 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 562 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 563 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 564 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 565 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 566 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 567 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 568 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 569 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 570 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 571 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 572 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 573 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 574 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 575 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 576 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +TER +ATOM 577 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 578 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 579 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 580 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 581 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 582 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 583 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 584 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 585 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 586 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 587 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 588 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 589 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 590 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 591 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 592 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 593 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 594 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 595 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 596 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 597 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 598 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 599 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 600 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 601 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 602 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 603 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 604 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 605 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 606 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 607 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 608 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 609 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 610 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 611 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 612 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 613 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 614 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 615 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 616 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 617 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 618 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 619 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 620 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 621 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 622 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 623 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 624 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 625 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 626 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 627 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 628 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 629 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 630 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 631 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 632 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 633 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 634 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 635 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 636 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 637 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 638 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 639 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 640 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 641 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 642 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 643 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 644 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 645 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 646 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 647 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 648 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 649 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 650 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 651 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 652 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 653 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 654 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 655 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 656 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 657 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 658 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 659 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 660 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 661 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 662 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 663 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 664 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 665 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 666 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 667 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 668 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 669 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 670 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 671 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 672 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 673 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 674 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 675 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 676 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 677 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 678 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 679 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 680 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 681 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 682 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 683 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 684 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 685 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 686 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 687 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 688 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 689 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 690 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 691 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 692 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 693 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 694 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 695 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 696 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 697 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 698 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 699 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 700 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 701 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 702 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 703 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 704 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 705 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 706 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 707 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 708 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 709 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 710 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 711 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 712 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 713 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 714 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 715 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 716 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 717 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 718 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 719 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 720 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 721 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 722 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 723 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 724 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 725 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 726 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 727 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 728 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 729 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 730 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 731 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 732 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 733 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 734 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 735 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 736 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 737 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 738 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 739 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 740 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 741 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 742 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 743 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 744 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 745 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 746 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 747 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 748 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 749 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 750 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 751 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 752 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 753 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 754 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 755 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 756 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 757 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 758 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 759 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 760 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 761 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 762 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 763 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 764 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 765 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 766 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 767 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 768 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 769 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 770 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 771 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 772 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 773 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 774 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 775 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 776 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +TER +HETATM 777 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 778 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_default/packed/1BC8_packed_1_1.pdb b/outputs/sc_default/packed/1BC8_packed_1_1.pdb new file mode 100644 index 0000000..22d07e7 --- /dev/null +++ b/outputs/sc_default/packed/1BC8_packed_1_1.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.33 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.33 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.33 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.33 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.33 C +ATOM 6 OG SER C 1 -14.671 14.878 6.553 1.00 -0.33 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.06 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.06 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.06 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.06 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.06 C +ATOM 12 CG ARG C 2 -10.809 9.887 9.587 1.00 -0.06 C +ATOM 13 CD ARG C 2 -9.718 9.718 10.635 1.00 -0.14 C +ATOM 14 NE ARG C 2 -10.152 8.855 11.730 1.00 0.05 N +ATOM 15 CZ ARG C 2 -9.436 8.597 12.821 1.00 -0.06 C +ATOM 16 NH1 ARG C 2 -8.232 9.133 12.984 1.00 -0.06 N +ATOM 17 NH2 ARG C 2 -9.927 7.798 13.756 1.00 -0.06 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.53 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.53 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.53 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.53 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.53 C +ATOM 23 OG SER C 3 -9.461 5.855 4.315 1.00 0.53 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.92 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.92 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.92 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.92 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.92 C +ATOM 29 CG PRO C 4 -13.373 4.043 5.903 1.00 1.92 C +ATOM 30 CD PRO C 4 -12.888 5.402 5.488 1.00 1.91 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 36 CG1 ILE C 5 -6.991 2.189 4.550 1.00 1.31 C +ATOM 37 CG2 ILE C 5 -6.885 4.388 5.785 1.00 1.31 C +ATOM 38 CD1 ILE C 5 -6.333 2.584 3.235 1.00 0.84 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.20 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.20 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.20 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.20 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.20 C +ATOM 44 OG SER C 6 -6.139 -1.355 10.011 1.00 0.20 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.61 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.61 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.61 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.61 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.61 C +ATOM 50 CG LEU C 7 -0.589 1.401 9.998 1.00 1.61 C +ATOM 51 CD1 LEU C 7 -0.282 2.621 9.137 1.00 1.44 C +ATOM 52 CD2 LEU C 7 0.122 1.497 11.344 1.00 1.44 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.90 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.90 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.90 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.90 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.90 C +ATOM 58 CG HIS C 8 -3.766 -4.189 8.509 1.00 0.90 C +ATOM 59 ND1 HIS C 8 -4.630 -3.673 9.450 1.00 0.41 N +ATOM 60 CD2 HIS C 8 -4.487 -5.068 7.774 1.00 0.41 C +ATOM 61 CE1 HIS C 8 -5.823 -4.219 9.290 1.00 0.41 C +ATOM 62 NE2 HIS C 8 -5.763 -5.069 8.279 1.00 0.41 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.90 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.90 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.90 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.90 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.90 C +ATOM 68 CG GLU C 9 -6.911 -2.879 5.530 1.00 0.90 C +ATOM 69 CD GLU C 9 -8.390 -2.607 5.756 1.00 0.86 C +ATOM 70 OE1 GLU C 9 -9.147 -3.563 6.036 1.00 -0.33 O +ATOM 71 OE2 GLU C 9 -8.794 -1.427 5.650 1.00 -0.33 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.107 3.758 4.386 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.773 3.960 4.718 1.00 1.05 C +ATOM 79 CD2 PHE C 10 -2.720 4.645 3.511 1.00 1.05 C +ATOM 80 CE1 PHE C 10 -0.059 5.031 4.184 1.00 1.05 C +ATOM 81 CE2 PHE C 10 -2.014 5.717 2.973 1.00 1.05 C +ATOM 82 CZ PHE C 10 -0.684 5.909 3.312 1.00 1.05 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.68 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.68 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.68 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.68 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.68 C +ATOM 88 CG1 ILE C 11 1.547 -0.044 6.000 1.00 1.68 C +ATOM 89 CG2 ILE C 11 2.333 -1.771 4.334 1.00 1.68 C +ATOM 90 CD1 ILE C 11 2.134 -0.716 7.234 1.00 1.19 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.35 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.35 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.35 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.35 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.35 C +ATOM 96 CG ASP C 12 -2.615 -4.949 0.923 1.00 0.35 C +ATOM 97 OD1 ASP C 12 -3.681 -4.898 0.273 1.00 -0.05 O +ATOM 98 OD2 ASP C 12 -1.766 -5.851 0.752 1.00 -0.05 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.67 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.67 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.67 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.67 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.67 C +ATOM 104 CG GLU C 13 -3.999 1.796 -1.301 1.00 0.67 C +ATOM 105 CD GLU C 13 -4.893 2.932 -0.832 1.00 0.67 C +ATOM 106 OE1 GLU C 13 -5.958 2.660 -0.234 1.00 -0.25 O +ATOM 107 OE2 GLU C 13 -4.526 4.106 -1.067 1.00 -0.25 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.80 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.80 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.80 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.80 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.80 C +ATOM 113 CG LEU C 14 1.137 3.315 0.698 1.00 1.80 C +ATOM 114 CD1 LEU C 14 2.085 3.838 1.771 1.00 1.35 C +ATOM 115 CD2 LEU C 14 0.801 4.412 -0.307 1.00 1.35 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.81 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.81 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.81 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.81 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.81 C +ATOM 121 CG LEU C 15 3.340 -2.895 0.480 1.00 1.81 C +ATOM 122 CD1 LEU C 15 3.085 -3.982 1.518 1.00 1.53 C +ATOM 123 CD2 LEU C 15 4.803 -2.892 0.050 1.00 1.53 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.71 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.71 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.71 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.71 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.71 C +ATOM 129 OG SER C 16 -2.093 -1.137 -4.443 1.00 0.71 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 135 CG ASP C 17 0.419 2.946 -7.496 1.00 1.35 C +ATOM 136 OD1 ASP C 17 1.396 2.938 -8.276 1.00 0.21 O +ATOM 137 OD2 ASP C 17 -0.551 3.721 -7.641 1.00 0.21 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.07 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.07 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.07 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.07 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.07 C +ATOM 143 CG PRO C 18 3.432 -0.355 -10.189 1.00 2.07 C +ATOM 144 CD PRO C 18 2.234 0.054 -9.381 1.00 2.15 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.39 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.39 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.39 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.39 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.39 C +ATOM 150 CG LYS C 19 3.494 6.917 -7.625 1.00 0.39 C +ATOM 151 CD LYS C 19 2.224 7.745 -7.774 1.00 0.62 C +ATOM 152 CE LYS C 19 2.474 9.214 -7.460 1.00 0.33 C +ATOM 153 NZ LYS C 19 1.240 10.037 -7.639 1.00 0.56 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.86 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.86 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.86 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.86 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.86 C +ATOM 159 CG TYR C 20 2.945 4.653 -3.364 1.00 1.86 C +ATOM 160 CD1 TYR C 20 3.085 5.978 -2.955 1.00 1.08 C +ATOM 161 CD2 TYR C 20 1.750 4.273 -3.964 1.00 1.08 C +ATOM 162 CE1 TYR C 20 2.059 6.899 -3.139 1.00 1.08 C +ATOM 163 CE2 TYR C 20 0.717 5.186 -4.152 1.00 1.08 C +ATOM 164 CZ TYR C 20 0.881 6.494 -3.738 1.00 1.08 C +ATOM 165 OH TYR C 20 -0.138 7.402 -3.922 1.00 1.08 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.70 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.70 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.70 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.70 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.70 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.40 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.40 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.40 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.40 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.40 C +ATOM 176 CG HIS C 22 9.745 6.156 -4.252 1.00 1.40 C +ATOM 177 ND1 HIS C 22 8.400 6.003 -4.510 1.00 1.05 N +ATOM 178 CD2 HIS C 22 9.886 7.376 -3.683 1.00 1.05 C +ATOM 179 CE1 HIS C 22 7.755 7.087 -4.113 1.00 1.05 C +ATOM 180 NE2 HIS C 22 8.634 7.936 -3.607 1.00 1.05 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.48 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.48 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.48 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.48 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.48 C +ATOM 186 CG1 ILE C 23 6.644 4.909 -0.514 1.00 1.48 C +ATOM 187 CG2 ILE C 23 8.411 6.664 -0.926 1.00 1.48 C +ATOM 188 CD1 ILE C 23 5.532 5.926 -0.294 1.00 1.43 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.57 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.57 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.57 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.57 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.57 C +ATOM 194 CG1 ILE C 24 6.075 -0.378 1.950 1.00 1.57 C +ATOM 195 CG2 ILE C 24 5.288 1.340 0.276 1.00 1.57 C +ATOM 196 CD1 ILE C 24 4.834 -0.310 2.831 1.00 1.38 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.85 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.85 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.85 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.85 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.85 C +ATOM 202 CG ARG C 25 11.023 -2.474 -1.477 1.00 0.85 C +ATOM 203 CD ARG C 25 12.224 -2.345 -2.405 1.00 0.67 C +ATOM 204 NE ARG C 25 13.481 -2.535 -1.688 1.00 0.10 N +ATOM 205 CZ ARG C 25 13.985 -3.716 -1.341 1.00 -0.15 C +ATOM 206 NH1 ARG C 25 13.345 -4.840 -1.640 1.00 -0.15 N +ATOM 207 NH2 ARG C 25 15.138 -3.774 -0.690 1.00 -0.15 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.845 -1.592 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.768 -6.314 -2.511 1.00 1.60 C +ATOM 215 CD2 TRP C 26 4.859 -7.084 -0.411 1.00 1.60 C +ATOM 216 CE2 TRP C 26 3.535 -6.675 -0.686 1.00 1.60 C +ATOM 217 CE3 TRP C 26 5.159 -7.606 0.855 1.00 1.60 C +ATOM 218 NE1 TRP C 26 3.507 -6.209 -1.972 1.00 1.60 N +ATOM 219 CZ2 TRP C 26 2.512 -6.772 0.261 1.00 1.60 C +ATOM 220 CZ3 TRP C 26 4.139 -7.702 1.795 1.00 1.60 C +ATOM 221 CH2 TRP C 26 2.833 -7.286 1.490 1.00 1.60 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.65 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.65 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.65 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.65 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.65 C +ATOM 227 OG1 THR C 27 11.284 -7.776 2.391 1.00 1.65 O +ATOM 228 CG2 THR C 27 12.199 -5.933 1.139 1.00 1.65 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.25 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.25 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.25 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.25 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.25 C +ATOM 234 OG SER C 28 9.585 -13.482 1.147 1.00 0.25 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.56 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.56 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.56 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.56 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.56 C +ATOM 240 CG ASP C 29 8.245 -15.775 -2.497 1.00 0.56 C +ATOM 241 OD1 ASP C 29 9.071 -15.640 -1.569 1.00 -0.50 O +ATOM 242 OD2 ASP C 29 8.045 -16.871 -3.064 1.00 -0.50 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.13 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.13 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.13 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.13 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.13 C +ATOM 248 CG ASP C 30 7.531 -15.144 2.973 1.00 1.13 C +ATOM 249 OD1 ASP C 30 7.944 -13.971 2.847 1.00 -0.21 O +ATOM 250 OD2 ASP C 30 8.090 -15.976 3.720 1.00 -0.21 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.42 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.42 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.42 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.42 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.80 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.80 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.80 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.80 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.80 C +ATOM 260 CG ARG C 32 9.308 -11.234 5.000 1.00 0.80 C +ATOM 261 CD ARG C 32 10.681 -11.892 4.999 1.00 0.63 C +ATOM 262 NE ARG C 32 10.760 -12.976 5.974 1.00 -0.14 N +ATOM 263 CZ ARG C 32 11.891 -13.533 6.398 1.00 -0.77 C +ATOM 264 NH1 ARG C 32 13.065 -13.118 5.938 1.00 -0.77 N +ATOM 265 NH2 ARG C 32 11.847 -14.514 7.288 1.00 -0.77 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.94 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.94 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.94 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.94 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.94 C +ATOM 271 CG PHE C 33 6.160 -4.709 4.269 1.00 1.94 C +ATOM 272 CD1 PHE C 33 5.406 -5.651 4.959 1.00 1.52 C +ATOM 273 CD2 PHE C 33 6.296 -3.437 4.809 1.00 1.52 C +ATOM 274 CE1 PHE C 33 4.796 -5.329 6.169 1.00 1.52 C +ATOM 275 CE2 PHE C 33 5.689 -3.108 6.018 1.00 1.52 C +ATOM 276 CZ PHE C 33 4.939 -4.055 6.696 1.00 1.52 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.88 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.88 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.88 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.88 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.88 C +ATOM 282 CG ARG C 34 12.995 -2.159 3.965 1.00 0.88 C +ATOM 283 CD ARG C 34 14.403 -2.534 3.522 1.00 0.66 C +ATOM 284 NE ARG C 34 15.406 -1.648 4.108 1.00 -0.10 N +ATOM 285 CZ ARG C 34 15.977 -1.831 5.295 1.00 -0.31 C +ATOM 286 NH1 ARG C 34 15.655 -2.876 6.049 1.00 -0.31 N +ATOM 287 NH2 ARG C 34 16.879 -0.963 5.731 1.00 -0.31 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.71 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.71 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.71 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.71 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.71 C +ATOM 293 CG LEU C 35 7.975 0.961 6.288 1.00 0.71 C +ATOM 294 CD1 LEU C 35 7.713 1.442 7.712 1.00 -0.09 C +ATOM 295 CD2 LEU C 35 6.856 1.407 5.353 1.00 -0.09 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.43 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.43 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.43 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.43 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.43 C +ATOM 301 CG1 VAL C 36 13.833 2.802 0.073 1.00 1.43 C +ATOM 302 CG2 VAL C 36 12.381 0.756 0.192 1.00 1.43 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.11 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.11 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.11 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.11 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.11 C +ATOM 308 CG LYS C 37 11.983 6.892 0.768 1.00 1.11 C +ATOM 309 CD LYS C 37 13.180 7.685 1.278 1.00 0.80 C +ATOM 310 CE LYS C 37 14.234 7.865 0.194 1.00 0.66 C +ATOM 311 NZ LYS C 37 15.411 8.640 0.690 1.00 0.16 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.01 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.01 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.01 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.01 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.01 C +ATOM 317 CG PRO C 38 12.118 5.650 7.158 1.00 2.01 C +ATOM 318 CD PRO C 38 12.283 5.481 5.675 1.00 2.06 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.12 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.12 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.12 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.12 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.12 C +ATOM 324 CG GLU C 39 11.021 9.913 8.792 1.00 1.12 C +ATOM 325 CD GLU C 39 10.181 10.031 10.054 1.00 1.21 C +ATOM 326 OE1 GLU C 39 10.654 9.621 11.138 1.00 0.35 O +ATOM 327 OE2 GLU C 39 9.040 10.536 9.957 1.00 0.35 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.02 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.02 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.02 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.02 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.02 C +ATOM 333 CG GLU C 40 9.443 10.318 2.099 1.00 -0.02 C +ATOM 334 CD GLU C 40 10.103 10.053 0.756 1.00 0.44 C +ATOM 335 OE1 GLU C 40 9.390 9.999 -0.271 1.00 0.10 O +ATOM 336 OE2 GLU C 40 11.345 9.897 0.730 1.00 0.10 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.79 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.79 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.79 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.79 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.79 C +ATOM 342 CG1 VAL C 41 4.351 4.379 4.986 1.00 1.79 C +ATOM 343 CG2 VAL C 41 6.256 4.575 3.361 1.00 1.79 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.21 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.21 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.21 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.21 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.21 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.56 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.56 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.56 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.56 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.56 C +ATOM 354 CG LYS C 43 3.925 13.841 5.188 1.00 0.56 C +ATOM 355 CD LYS C 43 4.907 14.711 4.414 1.00 0.39 C +ATOM 356 CE LYS C 43 4.304 16.066 4.069 1.00 0.38 C +ATOM 357 NZ LYS C 43 5.284 16.945 3.364 1.00 0.23 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.08 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.08 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.08 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.08 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.08 C +ATOM 363 CG LEU C 44 2.580 9.373 1.557 1.00 0.08 C +ATOM 364 CD1 LEU C 44 2.940 8.225 0.620 1.00 0.45 C +ATOM 365 CD2 LEU C 44 1.758 10.430 0.826 1.00 0.45 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.83 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.83 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.83 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.83 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.83 C +ATOM 371 CG TRP C 45 -0.647 6.523 8.641 1.00 1.83 C +ATOM 372 CD1 TRP C 45 -0.473 6.635 9.993 1.00 1.27 C +ATOM 373 CD2 TRP C 45 -1.874 5.812 8.453 1.00 1.27 C +ATOM 374 CE2 TRP C 45 -2.391 5.524 9.735 1.00 1.27 C +ATOM 375 CE3 TRP C 45 -2.587 5.390 7.323 1.00 1.27 C +ATOM 376 NE1 TRP C 45 -1.518 6.036 10.656 1.00 1.27 N +ATOM 377 CZ2 TRP C 45 -3.591 4.832 9.918 1.00 1.27 C +ATOM 378 CZ3 TRP C 45 -3.781 4.702 7.507 1.00 1.27 C +ATOM 379 CH2 TRP C 45 -4.269 4.431 8.796 1.00 1.27 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.55 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.55 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.55 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.55 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.88 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.88 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.88 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.88 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.88 C +ATOM 389 CG GLU C 47 -0.628 14.090 4.114 1.00 0.88 C +ATOM 390 CD GLU C 47 0.043 14.198 2.754 1.00 0.88 C +ATOM 391 OE1 GLU C 47 1.032 14.955 2.623 1.00 -0.14 O +ATOM 392 OE2 GLU C 47 -0.425 13.523 1.811 1.00 -0.14 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.07 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.07 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.07 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.07 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.07 C +ATOM 398 CG GLU C 48 -5.518 7.617 4.478 1.00 1.07 C +ATOM 399 CD GLU C 48 -6.085 7.876 3.091 1.00 1.09 C +ATOM 400 OE1 GLU C 48 -7.144 7.300 2.751 1.00 0.26 O +ATOM 401 OE2 GLU C 48 -5.465 8.659 2.338 1.00 0.26 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.22 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.22 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.22 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.22 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.22 C +ATOM 407 CG LYS C 49 -4.988 7.650 9.394 1.00 1.22 C +ATOM 408 CD LYS C 49 -6.340 7.016 9.094 1.00 0.82 C +ATOM 409 CE LYS C 49 -7.104 6.695 10.371 1.00 0.27 C +ATOM 410 NZ LYS C 49 -8.425 6.060 10.082 1.00 0.53 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.24 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.24 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.24 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.24 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 1.27 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 1.27 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 1.27 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 1.27 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 1.27 C +ATOM 420 CG LYS C 51 -3.689 11.694 13.040 1.00 1.27 C +ATOM 421 CD LYS C 51 -4.336 12.536 14.132 1.00 0.95 C +ATOM 422 CE LYS C 51 -5.559 11.845 14.720 1.00 0.59 C +ATOM 423 NZ LYS C 51 -6.213 12.678 15.774 1.00 0.26 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.67 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.67 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.67 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.67 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.67 C +ATOM 429 CG PRO C 52 -1.579 17.759 11.908 1.00 1.67 C +ATOM 430 CD PRO C 52 -2.474 16.558 11.797 1.00 1.82 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.76 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.76 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.76 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.76 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.76 C +ATOM 436 CG LYS C 53 1.927 17.388 14.781 1.00 0.76 C +ATOM 437 CD LYS C 53 1.852 17.825 16.239 1.00 0.36 C +ATOM 438 CE LYS C 53 1.650 19.329 16.363 1.00 0.23 C +ATOM 439 NZ LYS C 53 1.496 19.752 17.787 1.00 0.27 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.36 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.36 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.36 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.36 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.36 C +ATOM 445 CG MET C 54 1.768 9.543 11.077 1.00 1.36 C +ATOM 446 SD MET C 54 1.803 8.607 12.655 1.00 1.13 S +ATOM 447 CE MET C 54 0.086 8.832 13.198 1.00 0.68 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.33 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.33 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.33 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.33 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.33 C +ATOM 453 CG ASN C 55 6.785 11.027 14.169 1.00 1.33 C +ATOM 454 OD1 ASN C 55 6.531 9.946 14.707 1.00 0.32 O +ATOM 455 ND2 ASN C 55 6.893 12.159 14.855 1.00 0.32 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.24 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.24 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.24 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.24 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.24 C +ATOM 461 CG TRP C 56 9.527 5.288 11.314 1.00 1.24 C +ATOM 462 CD1 TRP C 56 10.706 4.984 11.934 1.00 1.04 C +ATOM 463 CD2 TRP C 56 8.913 4.038 10.984 1.00 1.04 C +ATOM 464 CE2 TRP C 56 9.777 3.016 11.436 1.00 1.04 C +ATOM 465 CE3 TRP C 56 7.714 3.683 10.351 1.00 1.04 C +ATOM 466 NE1 TRP C 56 10.863 3.620 12.011 1.00 1.04 N +ATOM 467 CZ2 TRP C 56 9.480 1.661 11.273 1.00 1.04 C +ATOM 468 CZ3 TRP C 56 7.420 2.334 10.190 1.00 1.04 C +ATOM 469 CH2 TRP C 56 8.301 1.341 10.651 1.00 1.04 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.46 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.46 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.46 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.46 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.46 C +ATOM 475 CG LYS C 57 8.666 7.800 17.868 1.00 0.46 C +ATOM 476 CD LYS C 57 9.024 9.027 18.696 1.00 0.16 C +ATOM 477 CE LYS C 57 9.137 8.690 20.177 1.00 0.28 C +ATOM 478 NZ LYS C 57 9.505 9.887 20.991 1.00 0.04 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.25 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.25 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.25 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.25 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.25 C +ATOM 484 CG ASN C 58 3.959 9.045 17.240 1.00 1.25 C +ATOM 485 OD1 ASN C 58 4.586 8.692 18.242 1.00 0.11 O +ATOM 486 ND2 ASN C 58 3.640 10.313 17.006 1.00 0.11 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.79 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.79 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.79 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.79 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.79 C +ATOM 492 CG MET C 59 3.376 4.012 10.611 1.00 0.79 C +ATOM 493 SD MET C 59 3.799 4.411 8.871 1.00 0.73 S +ATOM 494 CE MET C 59 5.421 3.607 8.743 1.00 -0.59 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.37 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.37 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.37 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.37 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.37 C +ATOM 500 CG HIS C 60 8.265 1.064 14.940 1.00 1.37 C +ATOM 501 ND1 HIS C 60 8.237 -0.132 14.257 1.00 0.82 N +ATOM 502 CD2 HIS C 60 9.015 0.852 16.047 1.00 0.82 C +ATOM 503 CE1 HIS C 60 8.942 -1.030 14.925 1.00 0.82 C +ATOM 504 NE2 HIS C 60 9.424 -0.459 16.015 1.00 0.82 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 1.11 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 1.11 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 1.11 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 1.11 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 1.11 C +ATOM 510 CG LYS C 61 3.204 2.849 19.804 1.00 1.11 C +ATOM 511 CD LYS C 61 3.990 1.905 20.705 1.00 1.17 C +ATOM 512 CE LYS C 61 3.255 1.634 22.011 1.00 0.68 C +ATOM 513 NZ LYS C 61 1.909 1.032 21.773 1.00 -0.06 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 1.07 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 1.07 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 1.07 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 1.07 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 1.07 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.66 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.66 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.66 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.66 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.66 C +ATOM 524 CG LEU C 63 3.945 -0.744 11.717 1.00 1.66 C +ATOM 525 CD1 LEU C 63 5.245 -0.704 10.922 1.00 1.21 C +ATOM 526 CD2 LEU C 63 2.844 -1.434 10.918 1.00 1.21 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 1.06 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 1.06 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 1.06 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 1.06 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 1.06 C +ATOM 532 CG ARG C 64 6.465 -1.840 17.876 1.00 1.06 C +ATOM 533 CD ARG C 64 7.339 -1.389 19.038 1.00 0.81 C +ATOM 534 NE ARG C 64 6.907 -0.098 19.568 1.00 0.57 N +ATOM 535 CZ ARG C 64 7.348 1.082 19.142 1.00 0.15 C +ATOM 536 NH1 ARG C 64 8.247 1.159 18.167 1.00 0.15 N +ATOM 537 NH2 ARG C 64 6.888 2.195 19.695 1.00 0.15 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.16 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.16 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.16 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.16 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.78 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.78 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.78 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.78 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.78 C +ATOM 547 CG TYR C 66 -0.604 -4.161 13.518 1.00 1.78 C +ATOM 548 CD1 TYR C 66 -1.856 -3.944 14.090 1.00 0.65 C +ATOM 549 CD2 TYR C 66 -0.235 -3.381 12.427 1.00 0.65 C +ATOM 550 CE1 TYR C 66 -2.718 -2.974 13.587 1.00 0.65 C +ATOM 551 CE2 TYR C 66 -1.089 -2.409 11.916 1.00 0.65 C +ATOM 552 CZ TYR C 66 -2.326 -2.213 12.502 1.00 0.65 C +ATOM 553 OH TYR C 66 -3.175 -1.252 12.000 1.00 0.65 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.40 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.40 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.40 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.40 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.40 C +ATOM 559 CG LYS C 67 5.020 -7.155 16.928 1.00 0.40 C +ATOM 560 CD LYS C 67 6.291 -6.950 17.742 1.00 0.53 C +ATOM 561 CE LYS C 67 7.442 -6.463 16.871 1.00 0.41 C +ATOM 562 NZ LYS C 67 8.689 -6.257 17.666 1.00 0.57 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.28 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.28 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.28 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.28 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.28 C +ATOM 568 CG LYS C 68 0.713 -7.331 21.551 1.00 -0.28 C +ATOM 569 CD LYS C 68 0.164 -6.389 22.615 1.00 0.16 C +ATOM 570 CE LYS C 68 1.282 -5.734 23.414 1.00 0.42 C +ATOM 571 NZ LYS C 68 0.747 -4.813 24.461 1.00 0.36 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.02 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.02 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.02 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.02 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.02 C +ATOM 577 CG LYS C 69 -3.773 -6.791 17.444 1.00 1.02 C +ATOM 578 CD LYS C 69 -4.335 -5.576 16.717 1.00 0.76 C +ATOM 579 CE LYS C 69 -4.818 -4.513 17.695 1.00 0.75 C +ATOM 580 NZ LYS C 69 -5.343 -3.307 16.987 1.00 0.45 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.55 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.55 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.55 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.55 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.55 C +ATOM 586 CG LYS C 70 -0.703 -13.268 16.558 1.00 0.55 C +ATOM 587 CD LYS C 70 -1.269 -14.663 16.791 1.00 -0.17 C +ATOM 588 CE LYS C 70 -0.816 -15.235 18.128 1.00 0.40 C +ATOM 589 NZ LYS C 70 -1.377 -16.599 18.366 1.00 0.30 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.45 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.45 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.45 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.45 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.45 C +ATOM 595 CG1 ILE C 71 -3.384 -8.039 12.582 1.00 1.45 C +ATOM 596 CG2 ILE C 71 -2.220 -7.265 10.480 1.00 1.45 C +ATOM 597 CD1 ILE C 71 -4.213 -6.774 12.760 1.00 1.13 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.58 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.58 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.58 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.58 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.58 C +ATOM 603 CG1 ILE C 72 1.682 -6.333 9.636 1.00 1.58 C +ATOM 604 CG2 ILE C 72 3.963 -6.137 10.702 1.00 1.58 C +ATOM 605 CD1 ILE C 72 1.679 -4.902 9.115 1.00 1.44 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.93 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.93 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.93 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.93 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.93 C +ATOM 611 CG GLU C 73 6.203 -11.257 11.867 1.00 0.93 C +ATOM 612 CD GLU C 73 6.420 -12.752 12.032 1.00 0.84 C +ATOM 613 OE1 GLU C 73 7.256 -13.156 12.871 1.00 -0.30 O +ATOM 614 OE2 GLU C 73 5.748 -13.527 11.315 1.00 -0.30 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.69 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.69 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.69 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.69 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.69 C +ATOM 620 OG1 THR C 74 8.880 -5.629 14.515 1.00 0.69 O +ATOM 621 CG2 THR C 74 11.091 -6.084 13.674 1.00 0.69 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.56 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.56 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.56 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.56 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.56 C +ATOM 627 CG1 VAL C 75 13.441 -9.683 8.965 1.00 1.56 C +ATOM 628 CG2 VAL C 75 10.986 -9.431 8.494 1.00 1.56 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.16 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.16 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.16 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.16 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.16 C +ATOM 634 CG LYS C 76 13.590 -10.472 15.455 1.00 0.16 C +ATOM 635 CD LYS C 76 13.894 -11.530 16.507 1.00 -0.17 C +ATOM 636 CE LYS C 76 12.718 -11.735 17.452 1.00 0.36 C +ATOM 637 NZ LYS C 76 13.002 -12.791 18.469 1.00 0.30 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.65 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.65 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.65 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.65 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.79 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.79 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.79 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.79 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.79 C +ATOM 647 CG LYS C 78 16.907 -7.994 8.273 1.00 0.79 C +ATOM 648 CD LYS C 78 18.061 -7.681 7.331 1.00 0.01 C +ATOM 649 CE LYS C 78 18.900 -8.918 7.041 1.00 0.60 C +ATOM 650 NZ LYS C 78 20.053 -8.609 6.144 1.00 0.11 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.63 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.63 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.63 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.63 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.63 C +ATOM 656 CG PRO C 79 18.400 -1.835 10.058 1.00 1.63 C +ATOM 657 CD PRO C 79 18.281 -3.291 9.708 1.00 1.59 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 663 CG TYR C 80 13.775 1.245 7.983 1.00 1.42 C +ATOM 664 CD1 TYR C 80 13.117 2.167 8.794 1.00 1.26 C +ATOM 665 CD2 TYR C 80 15.125 1.448 7.718 1.00 1.26 C +ATOM 666 CE1 TYR C 80 13.786 3.263 9.327 1.00 1.26 C +ATOM 667 CE2 TYR C 80 15.805 2.541 8.246 1.00 1.26 C +ATOM 668 CZ TYR C 80 15.128 3.441 9.048 1.00 1.26 C +ATOM 669 OH TYR C 80 15.796 4.525 9.573 1.00 1.26 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.10 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.10 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.10 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.10 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.10 C +ATOM 675 CG GLU C 81 12.358 -6.562 6.039 1.00 -0.10 C +ATOM 676 CD GLU C 81 13.459 -7.523 5.618 1.00 0.06 C +ATOM 677 OE1 GLU C 81 13.196 -8.420 4.785 1.00 -0.27 O +ATOM 678 OE2 GLU C 81 14.593 -7.377 6.125 1.00 -0.27 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.68 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.68 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.68 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.68 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.68 C +ATOM 684 CG TYR C 82 7.845 -4.014 9.901 1.00 1.68 C +ATOM 685 CD1 TYR C 82 7.747 -4.110 11.287 1.00 1.38 C +ATOM 686 CD2 TYR C 82 8.388 -2.854 9.358 1.00 1.38 C +ATOM 687 CE1 TYR C 82 8.178 -3.076 12.112 1.00 1.38 C +ATOM 688 CE2 TYR C 82 8.822 -1.814 10.173 1.00 1.38 C +ATOM 689 CZ TYR C 82 8.714 -1.934 11.547 1.00 1.38 C +ATOM 690 OH TYR C 82 9.142 -0.907 12.358 1.00 1.38 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.12 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.12 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.12 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.12 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.12 C +ATOM 696 CG LYS C 83 6.540 -11.644 7.308 1.00 1.12 C +ATOM 697 CD LYS C 83 7.305 -12.907 7.682 1.00 1.04 C +ATOM 698 CE LYS C 83 6.698 -14.143 7.034 1.00 0.93 C +ATOM 699 NZ LYS C 83 7.418 -15.389 7.433 1.00 0.51 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.153 -8.156 5.951 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.062 -7.846 6.753 1.00 0.98 C +ATOM 707 CD2 PHE C 84 1.637 -7.190 5.078 1.00 0.98 C +ATOM 708 CE1 PHE C 84 -0.538 -6.590 6.687 1.00 0.98 C +ATOM 709 CE2 PHE C 84 1.042 -5.933 5.006 1.00 0.98 C +ATOM 710 CZ PHE C 84 -0.046 -5.636 5.811 1.00 0.98 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.64 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.64 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.64 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.64 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.64 C +ATOM 716 CG1 VAL C 85 1.052 -14.161 11.338 1.00 1.64 C +ATOM 717 CG2 VAL C 85 1.858 -11.830 11.817 1.00 1.64 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.48 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.48 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.48 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.48 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.48 C +ATOM 723 CG ASN C 86 -1.132 -16.041 8.646 1.00 0.48 C +ATOM 724 OD1 ASN C 86 -0.401 -16.957 8.260 1.00 0.24 O +ATOM 725 ND2 ASN C 86 -1.524 -15.923 9.909 1.00 0.24 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.25 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.25 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.25 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.25 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.25 C +ATOM 731 CG TYR C 87 0.352 -10.901 1.819 1.00 1.25 C +ATOM 732 CD1 TYR C 87 0.854 -11.529 0.681 1.00 1.04 C +ATOM 733 CD2 TYR C 87 -0.385 -9.734 1.655 1.00 1.04 C +ATOM 734 CE1 TYR C 87 0.627 -11.007 -0.588 1.00 1.04 C +ATOM 735 CE2 TYR C 87 -0.618 -9.202 0.391 1.00 1.04 C +ATOM 736 CZ TYR C 87 -0.110 -9.845 -0.722 1.00 1.04 C +ATOM 737 OH TYR C 87 -0.337 -9.323 -1.976 1.00 1.04 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.11 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.11 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.11 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.11 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.11 C +ATOM 743 CG PRO C 88 -2.746 -14.300 -0.303 1.00 2.11 C +ATOM 744 CD PRO C 88 -1.571 -14.902 0.414 1.00 1.99 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.10 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.10 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.10 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.10 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.10 C +ATOM 750 CG GLU C 89 -4.079 -16.987 4.769 1.00 -0.10 C +ATOM 751 CD GLU C 89 -5.196 -17.740 4.065 1.00 0.08 C +ATOM 752 OE1 GLU C 89 -6.312 -17.833 4.625 1.00 -0.25 O +ATOM 753 OE2 GLU C 89 -4.953 -18.243 2.946 1.00 -0.25 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.62 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.62 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.62 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.62 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.62 C +ATOM 759 CG HIS C 90 -4.026 -9.545 5.157 1.00 0.62 C +ATOM 760 ND1 HIS C 90 -3.120 -10.116 4.290 1.00 0.04 N +ATOM 761 CD2 HIS C 90 -4.029 -8.219 4.884 1.00 0.04 C +ATOM 762 CE1 HIS C 90 -2.596 -9.172 3.526 1.00 0.04 C +ATOM 763 NE2 HIS C 90 -3.131 -8.012 3.866 1.00 0.04 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.96 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.96 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.96 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.96 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.96 C +ATOM 769 CG HIS C 91 -5.347 -9.066 1.193 1.00 0.96 C +ATOM 770 ND1 HIS C 91 -4.086 -9.173 0.647 1.00 -0.93 N +ATOM 771 CD2 HIS C 91 -5.352 -7.920 1.914 1.00 -0.93 C +ATOM 772 CE1 HIS C 91 -3.359 -8.134 1.025 1.00 -0.93 C +ATOM 773 NE2 HIS C 91 -4.104 -7.359 1.795 1.00 -0.93 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.58 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.58 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.58 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.58 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.58 C +ATOM 779 CG HIS C 92 -8.539 -15.161 1.637 1.00 0.58 C +ATOM 780 ND1 HIS C 92 -8.637 -15.921 2.782 1.00 -0.11 N +ATOM 781 CD2 HIS C 92 -7.275 -15.326 1.179 1.00 -0.11 C +ATOM 782 CE1 HIS C 92 -7.479 -16.520 3.006 1.00 -0.11 C +ATOM 783 NE2 HIS C 92 -6.636 -16.175 2.049 1.00 -0.11 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.26 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.26 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.26 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.26 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.26 C +ATOM 789 CG HIS C 93 -10.924 -10.553 6.370 1.00 -0.26 C +ATOM 790 ND1 HIS C 93 -10.116 -11.006 7.390 1.00 -0.37 N +ATOM 791 CD2 HIS C 93 -10.396 -9.375 5.962 1.00 -0.37 C +ATOM 792 CE1 HIS C 93 -9.140 -10.135 7.589 1.00 -0.37 C +ATOM 793 NE2 HIS C 93 -9.287 -9.137 6.736 1.00 -0.37 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_default/packed/1BC8_packed_1_2.pdb b/outputs/sc_default/packed/1BC8_packed_1_2.pdb new file mode 100644 index 0000000..50f8987 --- /dev/null +++ b/outputs/sc_default/packed/1BC8_packed_1_2.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.33 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.33 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.33 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.33 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.33 C +ATOM 6 OG SER C 1 -14.671 14.878 6.552 1.00 -0.33 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.03 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.03 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.03 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.03 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.03 C +ATOM 12 CG ARG C 2 -10.792 9.856 9.569 1.00 -0.03 C +ATOM 13 CD ARG C 2 -9.689 9.664 10.600 1.00 -0.13 C +ATOM 14 NE ARG C 2 -10.094 8.745 11.659 1.00 0.04 N +ATOM 15 CZ ARG C 2 -9.323 8.375 12.678 1.00 -0.05 C +ATOM 16 NH1 ARG C 2 -8.085 8.840 12.795 1.00 -0.05 N +ATOM 17 NH2 ARG C 2 -9.793 7.533 13.586 1.00 -0.05 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.53 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.53 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.53 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.53 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.53 C +ATOM 23 OG SER C 3 -9.469 5.861 4.300 1.00 0.53 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.88 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.88 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.88 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.88 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.88 C +ATOM 29 CG PRO C 4 -13.365 4.024 5.900 1.00 1.88 C +ATOM 30 CD PRO C 4 -12.860 5.371 5.469 1.00 1.92 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 36 CG1 ILE C 5 -6.986 2.190 4.554 1.00 1.31 C +ATOM 37 CG2 ILE C 5 -6.890 4.393 5.784 1.00 1.31 C +ATOM 38 CD1 ILE C 5 -6.365 2.569 3.217 1.00 0.80 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.20 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.20 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.20 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.20 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.20 C +ATOM 44 OG SER C 6 -6.119 -1.361 9.992 1.00 0.20 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.68 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.68 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.68 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.68 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.68 C +ATOM 50 CG LEU C 7 -0.587 1.374 10.001 1.00 1.68 C +ATOM 51 CD1 LEU C 7 -0.255 2.596 9.151 1.00 1.47 C +ATOM 52 CD2 LEU C 7 0.125 1.445 11.348 1.00 1.47 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.90 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.90 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.90 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.90 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.90 C +ATOM 58 CG HIS C 8 -3.765 -4.193 8.503 1.00 0.90 C +ATOM 59 ND1 HIS C 8 -4.649 -3.636 9.402 1.00 0.36 N +ATOM 60 CD2 HIS C 8 -4.468 -5.111 7.799 1.00 0.36 C +ATOM 61 CE1 HIS C 8 -5.837 -4.197 9.247 1.00 0.36 C +ATOM 62 NE2 HIS C 8 -5.754 -5.095 8.280 1.00 0.36 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.92 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.92 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.92 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.92 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.92 C +ATOM 68 CG GLU C 9 -6.909 -2.874 5.543 1.00 0.92 C +ATOM 69 CD GLU C 9 -8.385 -2.599 5.778 1.00 0.87 C +ATOM 70 OE1 GLU C 9 -9.141 -3.551 6.077 1.00 -0.33 O +ATOM 71 OE2 GLU C 9 -8.790 -1.420 5.661 1.00 -0.33 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.111 3.760 4.385 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.773 3.959 4.703 1.00 1.06 C +ATOM 79 CD2 PHE C 10 -2.732 4.652 3.520 1.00 1.06 C +ATOM 80 CE1 PHE C 10 -0.064 5.032 4.168 1.00 1.06 C +ATOM 81 CE2 PHE C 10 -2.030 5.727 2.981 1.00 1.06 C +ATOM 82 CZ PHE C 10 -0.697 5.915 3.307 1.00 1.06 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.68 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.68 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.68 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.68 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.68 C +ATOM 88 CG1 ILE C 11 1.560 -0.042 5.993 1.00 1.68 C +ATOM 89 CG2 ILE C 11 2.324 -1.783 4.332 1.00 1.68 C +ATOM 90 CD1 ILE C 11 2.109 -0.714 7.244 1.00 1.13 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.35 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.35 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.35 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.35 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.35 C +ATOM 96 CG ASP C 12 -2.653 -4.912 0.897 1.00 0.35 C +ATOM 97 OD1 ASP C 12 -3.727 -4.820 0.265 1.00 -0.03 O +ATOM 98 OD2 ASP C 12 -1.825 -5.825 0.686 1.00 -0.03 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.67 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.67 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.67 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.67 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.67 C +ATOM 104 CG GLU C 13 -3.980 1.810 -1.300 1.00 0.67 C +ATOM 105 CD GLU C 13 -4.802 2.998 -0.826 1.00 0.62 C +ATOM 106 OE1 GLU C 13 -5.925 2.793 -0.312 1.00 -0.23 O +ATOM 107 OE2 GLU C 13 -4.320 4.143 -0.972 1.00 -0.23 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.81 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.81 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.81 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.81 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.81 C +ATOM 113 CG LEU C 14 1.142 3.322 0.690 1.00 1.81 C +ATOM 114 CD1 LEU C 14 2.084 3.836 1.773 1.00 1.35 C +ATOM 115 CD2 LEU C 14 0.828 4.421 -0.320 1.00 1.35 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.81 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.81 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.81 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.81 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.81 C +ATOM 121 CG LEU C 15 3.344 -2.897 0.478 1.00 1.81 C +ATOM 122 CD1 LEU C 15 3.086 -3.982 1.518 1.00 1.52 C +ATOM 123 CD2 LEU C 15 4.806 -2.900 0.045 1.00 1.52 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.57 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.57 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.57 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.57 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.57 C +ATOM 129 OG SER C 16 -1.912 -3.395 -3.471 1.00 0.57 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 135 CG ASP C 17 0.418 2.945 -7.497 1.00 1.35 C +ATOM 136 OD1 ASP C 17 1.370 2.904 -8.306 1.00 0.20 O +ATOM 137 OD2 ASP C 17 -0.528 3.754 -7.613 1.00 0.20 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.07 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.07 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.07 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.07 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.07 C +ATOM 143 CG PRO C 18 3.429 -0.351 -10.190 1.00 2.07 C +ATOM 144 CD PRO C 18 2.228 0.069 -9.393 1.00 2.17 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.39 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.39 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.39 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.39 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.39 C +ATOM 150 CG LYS C 19 3.481 6.908 -7.577 1.00 0.39 C +ATOM 151 CD LYS C 19 2.211 7.736 -7.723 1.00 0.62 C +ATOM 152 CE LYS C 19 2.463 9.207 -7.423 1.00 0.31 C +ATOM 153 NZ LYS C 19 1.212 10.016 -7.527 1.00 0.54 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.86 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.86 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.86 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.86 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.86 C +ATOM 159 CG TYR C 20 2.946 4.654 -3.364 1.00 1.86 C +ATOM 160 CD1 TYR C 20 3.086 5.978 -2.955 1.00 1.08 C +ATOM 161 CD2 TYR C 20 1.749 4.274 -3.962 1.00 1.08 C +ATOM 162 CE1 TYR C 20 2.061 6.900 -3.138 1.00 1.08 C +ATOM 163 CE2 TYR C 20 0.717 5.187 -4.150 1.00 1.08 C +ATOM 164 CZ TYR C 20 0.882 6.496 -3.736 1.00 1.08 C +ATOM 165 OH TYR C 20 -0.136 7.404 -3.919 1.00 1.08 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.70 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.70 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.70 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.70 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.70 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.40 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.40 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.40 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.40 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.40 C +ATOM 176 CG HIS C 22 9.731 6.148 -4.270 1.00 1.40 C +ATOM 177 ND1 HIS C 22 8.392 5.984 -4.551 1.00 1.06 N +ATOM 178 CD2 HIS C 22 9.852 7.369 -3.698 1.00 1.06 C +ATOM 179 CE1 HIS C 22 7.732 7.063 -4.165 1.00 1.06 C +ATOM 180 NE2 HIS C 22 8.595 7.919 -3.644 1.00 1.06 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.49 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.49 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.49 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.49 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.49 C +ATOM 186 CG1 ILE C 23 6.642 4.904 -0.500 1.00 1.49 C +ATOM 187 CG2 ILE C 23 8.404 6.659 -0.937 1.00 1.49 C +ATOM 188 CD1 ILE C 23 5.532 5.925 -0.292 1.00 1.43 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.57 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.57 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.57 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.57 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.57 C +ATOM 194 CG1 ILE C 24 6.070 -0.381 1.942 1.00 1.57 C +ATOM 195 CG2 ILE C 24 5.290 1.351 0.278 1.00 1.57 C +ATOM 196 CD1 ILE C 24 4.834 -0.312 2.828 1.00 1.38 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.85 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.85 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.85 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.85 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.85 C +ATOM 202 CG ARG C 25 11.023 -2.477 -1.478 1.00 0.85 C +ATOM 203 CD ARG C 25 12.224 -2.320 -2.400 1.00 0.66 C +ATOM 204 NE ARG C 25 13.479 -2.581 -1.700 1.00 0.05 N +ATOM 205 CZ ARG C 25 13.940 -3.791 -1.396 1.00 -0.14 C +ATOM 206 NH1 ARG C 25 13.255 -4.880 -1.726 1.00 -0.14 N +ATOM 207 NH2 ARG C 25 15.094 -3.914 -0.756 1.00 -0.14 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.841 -1.597 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.776 -6.297 -2.515 1.00 1.62 C +ATOM 215 CD2 TRP C 26 4.852 -7.089 -0.422 1.00 1.62 C +ATOM 216 CE2 TRP C 26 3.532 -6.672 -0.700 1.00 1.62 C +ATOM 217 CE3 TRP C 26 5.143 -7.625 0.839 1.00 1.62 C +ATOM 218 NE1 TRP C 26 3.512 -6.193 -1.982 1.00 1.62 N +ATOM 219 CZ2 TRP C 26 2.503 -6.774 0.240 1.00 1.62 C +ATOM 220 CZ3 TRP C 26 4.119 -7.726 1.773 1.00 1.62 C +ATOM 221 CH2 TRP C 26 2.815 -7.302 1.466 1.00 1.62 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.65 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.65 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.65 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.65 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.65 C +ATOM 227 OG1 THR C 27 11.275 -7.760 2.390 1.00 1.65 O +ATOM 228 CG2 THR C 27 12.216 -5.935 1.130 1.00 1.65 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.26 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.26 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.26 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.26 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.26 C +ATOM 234 OG SER C 28 9.594 -13.484 1.146 1.00 0.26 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.55 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.55 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.55 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.55 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.55 C +ATOM 240 CG ASP C 29 8.217 -15.790 -2.491 1.00 0.55 C +ATOM 241 OD1 ASP C 29 9.149 -15.646 -1.671 1.00 -0.48 O +ATOM 242 OD2 ASP C 29 7.888 -16.908 -2.945 1.00 -0.48 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.11 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.11 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.11 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.11 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.11 C +ATOM 248 CG ASP C 30 7.551 -15.148 2.943 1.00 1.11 C +ATOM 249 OD1 ASP C 30 7.918 -13.955 2.872 1.00 -0.21 O +ATOM 250 OD2 ASP C 30 8.173 -16.004 3.609 1.00 -0.21 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.47 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.47 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.47 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.47 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.86 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.86 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.86 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.86 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.86 C +ATOM 260 CG ARG C 32 9.338 -11.177 5.052 1.00 0.86 C +ATOM 261 CD ARG C 32 10.697 -11.864 5.022 1.00 0.62 C +ATOM 262 NE ARG C 32 10.774 -12.949 5.996 1.00 -0.19 N +ATOM 263 CZ ARG C 32 11.890 -13.592 6.327 1.00 -0.75 C +ATOM 264 NH1 ARG C 32 13.050 -13.271 5.766 1.00 -0.75 N +ATOM 265 NH2 ARG C 32 11.846 -14.565 7.226 1.00 -0.75 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.94 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.94 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.94 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.94 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.94 C +ATOM 271 CG PHE C 33 6.162 -4.706 4.269 1.00 1.94 C +ATOM 272 CD1 PHE C 33 5.405 -5.645 4.960 1.00 1.52 C +ATOM 273 CD2 PHE C 33 6.302 -3.434 4.808 1.00 1.52 C +ATOM 274 CE1 PHE C 33 4.796 -5.320 6.170 1.00 1.52 C +ATOM 275 CE2 PHE C 33 5.697 -3.102 6.017 1.00 1.52 C +ATOM 276 CZ PHE C 33 4.944 -4.046 6.695 1.00 1.52 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.88 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.88 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.88 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.88 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.88 C +ATOM 282 CG ARG C 34 12.993 -2.145 3.949 1.00 0.88 C +ATOM 283 CD ARG C 34 14.400 -2.510 3.496 1.00 0.66 C +ATOM 284 NE ARG C 34 15.396 -1.592 4.041 1.00 -0.06 N +ATOM 285 CZ ARG C 34 15.890 -1.655 5.274 1.00 -0.37 C +ATOM 286 NH1 ARG C 34 15.488 -2.598 6.119 1.00 -0.37 N +ATOM 287 NH2 ARG C 34 16.793 -0.769 5.667 1.00 -0.37 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.85 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.85 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.85 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.85 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.85 C +ATOM 293 CG LEU C 35 8.011 0.909 6.325 1.00 0.85 C +ATOM 294 CD1 LEU C 35 7.675 1.526 7.679 1.00 -0.08 C +ATOM 295 CD2 LEU C 35 6.882 1.148 5.328 1.00 -0.08 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.43 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.43 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.43 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.43 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.43 C +ATOM 301 CG1 VAL C 36 13.834 2.800 0.073 1.00 1.43 C +ATOM 302 CG2 VAL C 36 12.379 0.756 0.192 1.00 1.43 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.11 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.11 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.11 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.11 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.11 C +ATOM 308 CG LYS C 37 11.979 6.884 0.763 1.00 1.11 C +ATOM 309 CD LYS C 37 13.154 7.725 1.245 1.00 0.77 C +ATOM 310 CE LYS C 37 14.205 7.895 0.157 1.00 0.66 C +ATOM 311 NZ LYS C 37 15.385 8.671 0.643 1.00 0.14 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.122 5.638 7.150 1.00 2.03 C +ATOM 318 CD PRO C 38 12.281 5.459 5.667 1.00 2.06 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.12 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.12 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.12 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.12 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.12 C +ATOM 324 CG GLU C 39 11.017 9.916 8.795 1.00 1.12 C +ATOM 325 CD GLU C 39 10.177 10.054 10.055 1.00 1.21 C +ATOM 326 OE1 GLU C 39 10.631 9.619 11.137 1.00 0.34 O +ATOM 327 OE2 GLU C 39 9.055 10.600 9.958 1.00 0.34 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.02 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.02 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.02 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.02 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.02 C +ATOM 333 CG GLU C 40 9.378 10.373 2.058 1.00 -0.02 C +ATOM 334 CD GLU C 40 10.008 10.134 0.695 1.00 0.45 C +ATOM 335 OE1 GLU C 40 9.266 10.046 -0.309 1.00 0.10 O +ATOM 336 OE2 GLU C 40 11.254 10.032 0.631 1.00 0.10 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.79 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.79 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.79 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.79 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.79 C +ATOM 342 CG1 VAL C 41 4.351 4.379 4.988 1.00 1.79 C +ATOM 343 CG2 VAL C 41 6.254 4.574 3.360 1.00 1.79 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.21 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.21 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.21 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.21 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.21 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.56 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.56 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.56 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.56 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.56 C +ATOM 354 CG LYS C 43 3.900 13.806 5.116 1.00 0.56 C +ATOM 355 CD LYS C 43 4.887 14.684 4.359 1.00 0.38 C +ATOM 356 CE LYS C 43 4.243 15.986 3.903 1.00 0.39 C +ATOM 357 NZ LYS C 43 5.216 16.866 3.189 1.00 0.24 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.22 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.22 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.22 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.22 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.22 C +ATOM 363 CG LEU C 44 2.461 9.382 1.494 1.00 0.22 C +ATOM 364 CD1 LEU C 44 2.792 8.233 0.547 1.00 0.38 C +ATOM 365 CD2 LEU C 44 1.543 10.393 0.816 1.00 0.38 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 371 CG TRP C 45 -0.650 6.515 8.635 1.00 1.84 C +ATOM 372 CD1 TRP C 45 -0.478 6.614 9.988 1.00 1.29 C +ATOM 373 CD2 TRP C 45 -1.878 5.807 8.437 1.00 1.29 C +ATOM 374 CE2 TRP C 45 -2.398 5.508 9.716 1.00 1.29 C +ATOM 375 CE3 TRP C 45 -2.589 5.397 7.302 1.00 1.29 C +ATOM 376 NE1 TRP C 45 -1.526 6.011 10.643 1.00 1.29 N +ATOM 377 CZ2 TRP C 45 -3.599 4.816 9.890 1.00 1.29 C +ATOM 378 CZ3 TRP C 45 -3.785 4.709 7.477 1.00 1.29 C +ATOM 379 CH2 TRP C 45 -4.276 4.427 8.763 1.00 1.29 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.55 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.55 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.55 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.55 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.88 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.88 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.88 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.88 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.88 C +ATOM 389 CG GLU C 47 -0.636 14.101 4.112 1.00 0.88 C +ATOM 390 CD GLU C 47 0.067 14.171 2.766 1.00 0.86 C +ATOM 391 OE1 GLU C 47 1.085 14.891 2.650 1.00 -0.14 O +ATOM 392 OE2 GLU C 47 -0.403 13.501 1.820 1.00 -0.14 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.07 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.07 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.07 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.07 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.07 C +ATOM 398 CG GLU C 48 -5.522 7.610 4.507 1.00 1.07 C +ATOM 399 CD GLU C 48 -6.110 7.850 3.126 1.00 1.10 C +ATOM 400 OE1 GLU C 48 -7.175 7.271 2.811 1.00 0.26 O +ATOM 401 OE2 GLU C 48 -5.501 8.623 2.352 1.00 0.26 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.22 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.22 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.22 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.22 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.22 C +ATOM 407 CG LYS C 49 -4.963 7.656 9.382 1.00 1.22 C +ATOM 408 CD LYS C 49 -6.305 6.999 9.086 1.00 0.83 C +ATOM 409 CE LYS C 49 -7.079 6.706 10.365 1.00 0.29 C +ATOM 410 NZ LYS C 49 -8.400 6.069 10.079 1.00 0.53 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.16 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.16 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.16 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.16 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 420 CG LYS C 51 -3.690 11.688 13.029 1.00 1.28 C +ATOM 421 CD LYS C 51 -4.379 12.548 14.081 1.00 0.91 C +ATOM 422 CE LYS C 51 -5.585 11.839 14.682 1.00 0.60 C +ATOM 423 NZ LYS C 51 -6.334 12.723 15.624 1.00 0.10 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.70 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.70 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.70 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.70 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.70 C +ATOM 429 CG PRO C 52 -1.560 17.764 11.922 1.00 1.70 C +ATOM 430 CD PRO C 52 -2.431 16.543 11.848 1.00 1.79 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.76 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.76 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.76 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.76 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.76 C +ATOM 436 CG LYS C 53 1.931 17.389 14.782 1.00 0.76 C +ATOM 437 CD LYS C 53 1.847 17.824 16.239 1.00 0.36 C +ATOM 438 CE LYS C 53 1.607 19.323 16.363 1.00 0.21 C +ATOM 439 NZ LYS C 53 1.554 19.759 17.790 1.00 0.32 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.38 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.38 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.38 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.38 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.38 C +ATOM 445 CG MET C 54 1.763 9.541 11.084 1.00 1.38 C +ATOM 446 SD MET C 54 1.807 8.615 12.667 1.00 1.14 S +ATOM 447 CE MET C 54 0.086 8.820 13.206 1.00 0.69 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.33 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.33 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.33 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.33 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.33 C +ATOM 453 CG ASN C 55 6.797 11.011 14.170 1.00 1.33 C +ATOM 454 OD1 ASN C 55 6.513 9.931 14.693 1.00 0.33 O +ATOM 455 ND2 ASN C 55 6.948 12.128 14.871 1.00 0.33 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.23 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.23 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.23 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.23 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.23 C +ATOM 461 CG TRP C 56 9.519 5.283 11.301 1.00 1.23 C +ATOM 462 CD1 TRP C 56 10.686 4.966 11.938 1.00 1.03 C +ATOM 463 CD2 TRP C 56 8.909 4.040 10.940 1.00 1.03 C +ATOM 464 CE2 TRP C 56 9.763 3.009 11.391 1.00 1.03 C +ATOM 465 CE3 TRP C 56 7.721 3.697 10.279 1.00 1.03 C +ATOM 466 NE1 TRP C 56 10.839 3.600 11.996 1.00 1.03 N +ATOM 467 CZ2 TRP C 56 9.466 1.657 11.201 1.00 1.03 C +ATOM 468 CZ3 TRP C 56 7.428 2.351 10.092 1.00 1.03 C +ATOM 469 CH2 TRP C 56 8.298 1.349 10.552 1.00 1.03 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.46 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.46 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.46 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.46 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.46 C +ATOM 475 CG LYS C 57 8.667 7.800 17.868 1.00 0.46 C +ATOM 476 CD LYS C 57 8.954 9.040 18.705 1.00 0.19 C +ATOM 477 CE LYS C 57 9.049 8.705 20.187 1.00 0.28 C +ATOM 478 NZ LYS C 57 9.256 9.928 21.019 1.00 0.02 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.24 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.24 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.24 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.24 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.24 C +ATOM 484 CG ASN C 58 3.942 9.032 17.260 1.00 1.24 C +ATOM 485 OD1 ASN C 58 4.577 8.670 18.253 1.00 0.10 O +ATOM 486 ND2 ASN C 58 3.599 10.298 17.052 1.00 0.10 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.79 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.79 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.79 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.79 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.79 C +ATOM 492 CG MET C 59 3.381 4.009 10.612 1.00 0.79 C +ATOM 493 SD MET C 59 3.820 4.397 8.873 1.00 0.73 S +ATOM 494 CE MET C 59 5.413 3.538 8.746 1.00 -0.58 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.38 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.38 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.38 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.38 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.38 C +ATOM 500 CG HIS C 60 8.263 1.068 14.951 1.00 1.38 C +ATOM 501 ND1 HIS C 60 8.238 -0.133 14.276 1.00 0.82 N +ATOM 502 CD2 HIS C 60 9.009 0.863 16.063 1.00 0.82 C +ATOM 503 CE1 HIS C 60 8.940 -1.027 14.953 1.00 0.82 C +ATOM 504 NE2 HIS C 60 9.418 -0.448 16.041 1.00 0.82 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 1.11 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 1.11 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 1.11 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 1.11 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 1.11 C +ATOM 510 CG LYS C 61 3.211 2.848 19.809 1.00 1.11 C +ATOM 511 CD LYS C 61 3.997 1.890 20.695 1.00 1.17 C +ATOM 512 CE LYS C 61 3.208 1.502 21.938 1.00 0.64 C +ATOM 513 NZ LYS C 61 1.930 0.811 21.590 1.00 -0.04 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 1.07 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 1.07 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 1.07 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 1.07 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 1.07 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.65 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.65 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.65 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.65 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.65 C +ATOM 524 CG LEU C 63 3.946 -0.739 11.720 1.00 1.65 C +ATOM 525 CD1 LEU C 63 5.252 -0.678 10.935 1.00 1.21 C +ATOM 526 CD2 LEU C 63 2.860 -1.437 10.908 1.00 1.21 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 1.06 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 1.06 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 1.06 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 1.06 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 1.06 C +ATOM 532 CG ARG C 64 6.470 -1.857 17.885 1.00 1.06 C +ATOM 533 CD ARG C 64 7.344 -1.423 19.053 1.00 0.82 C +ATOM 534 NE ARG C 64 6.949 -0.115 19.566 1.00 0.59 N +ATOM 535 CZ ARG C 64 7.505 1.040 19.210 1.00 0.06 C +ATOM 536 NH1 ARG C 64 8.498 1.070 18.327 1.00 0.06 N +ATOM 537 NH2 ARG C 64 7.067 2.173 19.739 1.00 0.06 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.21 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.21 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.21 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.21 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.78 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.78 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.78 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.78 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.78 C +ATOM 547 CG TYR C 66 -0.608 -4.165 13.516 1.00 1.78 C +ATOM 548 CD1 TYR C 66 -1.869 -3.966 14.073 1.00 0.64 C +ATOM 549 CD2 TYR C 66 -0.232 -3.370 12.439 1.00 0.64 C +ATOM 550 CE1 TYR C 66 -2.734 -3.000 13.569 1.00 0.64 C +ATOM 551 CE2 TYR C 66 -1.088 -2.401 11.927 1.00 0.64 C +ATOM 552 CZ TYR C 66 -2.335 -2.224 12.498 1.00 0.64 C +ATOM 553 OH TYR C 66 -3.187 -1.266 11.995 1.00 0.64 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.37 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.37 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.37 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.37 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.37 C +ATOM 559 CG LYS C 67 5.037 -7.205 16.923 1.00 0.37 C +ATOM 560 CD LYS C 67 6.308 -7.012 17.739 1.00 0.53 C +ATOM 561 CE LYS C 67 7.470 -6.555 16.867 1.00 0.41 C +ATOM 562 NZ LYS C 67 8.717 -6.356 17.665 1.00 0.58 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.27 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.27 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.27 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.27 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.27 C +ATOM 568 CG LYS C 68 0.711 -7.290 21.515 1.00 -0.27 C +ATOM 569 CD LYS C 68 0.161 -6.359 22.588 1.00 0.16 C +ATOM 570 CE LYS C 68 1.279 -5.670 23.358 1.00 0.41 C +ATOM 571 NZ LYS C 68 0.744 -4.736 24.394 1.00 0.37 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.02 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.02 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.02 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.02 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.02 C +ATOM 577 CG LYS C 69 -3.770 -6.790 17.444 1.00 1.02 C +ATOM 578 CD LYS C 69 -4.351 -5.583 16.718 1.00 0.77 C +ATOM 579 CE LYS C 69 -4.862 -4.534 17.696 1.00 0.74 C +ATOM 580 NZ LYS C 69 -5.420 -3.343 16.989 1.00 0.46 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.54 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.54 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.54 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.54 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.54 C +ATOM 586 CG LYS C 70 -0.705 -13.268 16.559 1.00 0.54 C +ATOM 587 CD LYS C 70 -1.267 -14.665 16.790 1.00 -0.17 C +ATOM 588 CE LYS C 70 -0.788 -15.249 18.112 1.00 0.41 C +ATOM 589 NZ LYS C 70 -1.276 -16.647 18.309 1.00 0.25 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.45 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.45 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.45 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.45 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.45 C +ATOM 595 CG1 ILE C 71 -3.391 -8.043 12.567 1.00 1.45 C +ATOM 596 CG2 ILE C 71 -2.206 -7.256 10.481 1.00 1.45 C +ATOM 597 CD1 ILE C 71 -4.266 -6.800 12.647 1.00 1.10 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.57 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.57 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.57 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.57 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.57 C +ATOM 603 CG1 ILE C 72 1.686 -6.334 9.633 1.00 1.57 C +ATOM 604 CG2 ILE C 72 3.963 -6.136 10.706 1.00 1.57 C +ATOM 605 CD1 ILE C 72 1.686 -4.904 9.110 1.00 1.44 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.94 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.94 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.94 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.94 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.94 C +ATOM 611 CG GLU C 73 6.233 -11.250 11.869 1.00 0.94 C +ATOM 612 CD GLU C 73 6.418 -12.751 12.029 1.00 0.85 C +ATOM 613 OE1 GLU C 73 7.262 -13.175 12.850 1.00 -0.32 O +ATOM 614 OE2 GLU C 73 5.714 -13.509 11.325 1.00 -0.32 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.69 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.69 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.69 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.69 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.69 C +ATOM 620 OG1 THR C 74 8.881 -5.628 14.513 1.00 0.69 O +ATOM 621 CG2 THR C 74 11.092 -6.086 13.675 1.00 0.69 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.56 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.56 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.56 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.56 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.56 C +ATOM 627 CG1 VAL C 75 13.444 -9.678 8.967 1.00 1.56 C +ATOM 628 CG2 VAL C 75 10.989 -9.436 8.494 1.00 1.56 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.21 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.21 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.21 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.21 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.21 C +ATOM 634 CG LYS C 76 13.546 -10.531 15.390 1.00 0.21 C +ATOM 635 CD LYS C 76 13.793 -11.672 16.369 1.00 -0.12 C +ATOM 636 CE LYS C 76 12.590 -11.906 17.271 1.00 0.39 C +ATOM 637 NZ LYS C 76 12.834 -13.012 18.245 1.00 0.30 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.64 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.64 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.64 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.64 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.79 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.79 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.79 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.79 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.79 C +ATOM 647 CG LYS C 78 16.901 -8.000 8.283 1.00 0.79 C +ATOM 648 CD LYS C 78 18.009 -7.717 7.277 1.00 -0.01 C +ATOM 649 CE LYS C 78 18.880 -8.944 7.043 1.00 0.59 C +ATOM 650 NZ LYS C 78 20.007 -8.654 6.107 1.00 0.10 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.62 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.62 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.62 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.62 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.62 C +ATOM 656 CG PRO C 79 18.398 -1.830 10.069 1.00 1.62 C +ATOM 657 CD PRO C 79 18.284 -3.287 9.726 1.00 1.59 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.41 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.41 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.41 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.41 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.41 C +ATOM 663 CG TYR C 80 13.786 1.239 7.981 1.00 1.41 C +ATOM 664 CD1 TYR C 80 13.135 2.170 8.788 1.00 1.26 C +ATOM 665 CD2 TYR C 80 15.139 1.427 7.720 1.00 1.26 C +ATOM 666 CE1 TYR C 80 13.815 3.261 9.319 1.00 1.26 C +ATOM 667 CE2 TYR C 80 15.829 2.514 8.246 1.00 1.26 C +ATOM 668 CZ TYR C 80 15.159 3.424 9.044 1.00 1.26 C +ATOM 669 OH TYR C 80 15.837 4.502 9.568 1.00 1.26 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.11 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.11 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.11 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.11 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.11 C +ATOM 675 CG GLU C 81 12.331 -6.623 6.115 1.00 -0.11 C +ATOM 676 CD GLU C 81 13.446 -7.535 5.629 1.00 0.05 C +ATOM 677 OE1 GLU C 81 13.152 -8.542 4.945 1.00 -0.31 O +ATOM 678 OE2 GLU C 81 14.623 -7.241 5.935 1.00 -0.31 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 684 CG TYR C 82 7.846 -4.011 9.897 1.00 1.67 C +ATOM 685 CD1 TYR C 82 7.740 -4.097 11.283 1.00 1.37 C +ATOM 686 CD2 TYR C 82 8.399 -2.858 9.350 1.00 1.37 C +ATOM 687 CE1 TYR C 82 8.172 -3.060 12.103 1.00 1.37 C +ATOM 688 CE2 TYR C 82 8.834 -1.815 10.160 1.00 1.37 C +ATOM 689 CZ TYR C 82 8.717 -1.925 11.534 1.00 1.37 C +ATOM 690 OH TYR C 82 9.146 -0.896 12.341 1.00 1.37 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.12 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.12 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.12 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.12 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.12 C +ATOM 696 CG LYS C 83 6.533 -11.646 7.318 1.00 1.12 C +ATOM 697 CD LYS C 83 7.314 -12.905 7.672 1.00 1.04 C +ATOM 698 CE LYS C 83 6.718 -14.139 7.008 1.00 0.90 C +ATOM 699 NZ LYS C 83 7.495 -15.373 7.333 1.00 0.47 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.155 -8.155 5.950 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.087 -7.831 6.779 1.00 0.98 C +ATOM 707 CD2 PHE C 84 1.616 -7.203 5.050 1.00 0.98 C +ATOM 708 CE1 PHE C 84 -0.512 -6.575 6.712 1.00 0.98 C +ATOM 709 CE2 PHE C 84 1.022 -5.946 4.978 1.00 0.98 C +ATOM 710 CZ PHE C 84 -0.042 -5.635 5.808 1.00 0.98 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.62 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.62 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.62 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.62 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.62 C +ATOM 716 CG1 VAL C 85 1.025 -14.164 11.322 1.00 1.62 C +ATOM 717 CG2 VAL C 85 1.875 -11.855 11.828 1.00 1.62 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.48 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.48 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.48 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.48 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.48 C +ATOM 723 CG ASN C 86 -1.132 -16.053 8.633 1.00 0.48 C +ATOM 724 OD1 ASN C 86 -0.423 -16.979 8.230 1.00 0.23 O +ATOM 725 ND2 ASN C 86 -1.499 -15.933 9.903 1.00 0.23 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.25 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.25 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.25 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.25 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.25 C +ATOM 731 CG TYR C 87 0.351 -10.900 1.820 1.00 1.25 C +ATOM 732 CD1 TYR C 87 0.830 -11.540 0.679 1.00 1.05 C +ATOM 733 CD2 TYR C 87 -0.365 -9.719 1.660 1.00 1.05 C +ATOM 734 CE1 TYR C 87 0.602 -11.017 -0.589 1.00 1.05 C +ATOM 735 CE2 TYR C 87 -0.599 -9.186 0.396 1.00 1.05 C +ATOM 736 CZ TYR C 87 -0.113 -9.841 -0.720 1.00 1.05 C +ATOM 737 OH TYR C 87 -0.342 -9.318 -1.973 1.00 1.05 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.11 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.11 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.11 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.11 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.11 C +ATOM 743 CG PRO C 88 -2.744 -14.300 -0.303 1.00 2.11 C +ATOM 744 CD PRO C 88 -1.573 -14.902 0.420 1.00 2.00 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.12 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.12 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.12 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.12 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.12 C +ATOM 750 CG GLU C 89 -4.167 -17.013 4.784 1.00 -0.12 C +ATOM 751 CD GLU C 89 -5.345 -17.719 4.131 1.00 0.09 C +ATOM 752 OE1 GLU C 89 -6.437 -17.768 4.741 1.00 -0.26 O +ATOM 753 OE2 GLU C 89 -5.174 -18.229 3.001 1.00 -0.26 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.59 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.59 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.59 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.59 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.59 C +ATOM 759 CG HIS C 90 -4.015 -9.557 5.156 1.00 0.59 C +ATOM 760 ND1 HIS C 90 -3.019 -10.118 4.386 1.00 0.00 N +ATOM 761 CD2 HIS C 90 -4.083 -8.254 4.798 1.00 0.00 C +ATOM 762 CE1 HIS C 90 -2.507 -9.190 3.595 1.00 0.00 C +ATOM 763 NE2 HIS C 90 -3.136 -8.049 3.825 1.00 0.00 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.96 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.96 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.96 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.96 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.96 C +ATOM 769 CG HIS C 91 -5.357 -9.053 1.187 1.00 0.96 C +ATOM 770 ND1 HIS C 91 -4.085 -9.167 0.671 1.00 -0.93 N +ATOM 771 CD2 HIS C 91 -5.384 -7.888 1.876 1.00 -0.93 C +ATOM 772 CE1 HIS C 91 -3.372 -8.114 1.035 1.00 -0.93 C +ATOM 773 NE2 HIS C 91 -4.138 -7.322 1.766 1.00 -0.93 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.57 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.57 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.57 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.57 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.57 C +ATOM 779 CG HIS C 92 -8.530 -15.154 1.629 1.00 0.57 C +ATOM 780 ND1 HIS C 92 -8.641 -15.983 2.724 1.00 -0.08 N +ATOM 781 CD2 HIS C 92 -7.248 -15.252 1.207 1.00 -0.08 C +ATOM 782 CE1 HIS C 92 -7.472 -16.557 2.954 1.00 -0.08 C +ATOM 783 NE2 HIS C 92 -6.609 -16.130 2.047 1.00 -0.08 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.27 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.27 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.27 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.27 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.27 C +ATOM 789 CG HIS C 93 -10.923 -10.526 6.322 1.00 -0.27 C +ATOM 790 ND1 HIS C 93 -10.104 -10.925 7.355 1.00 -0.39 N +ATOM 791 CD2 HIS C 93 -10.404 -9.367 5.852 1.00 -0.39 C +ATOM 792 CE1 HIS C 93 -9.131 -10.042 7.504 1.00 -0.39 C +ATOM 793 NE2 HIS C 93 -9.290 -9.087 6.604 1.00 -0.39 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_default/packed/1BC8_packed_1_3.pdb b/outputs/sc_default/packed/1BC8_packed_1_3.pdb new file mode 100644 index 0000000..6fbcf8e --- /dev/null +++ b/outputs/sc_default/packed/1BC8_packed_1_3.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.32 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.32 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.32 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.32 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.32 C +ATOM 6 OG SER C 1 -14.671 14.878 6.553 1.00 -0.32 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.19 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.19 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.19 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.19 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.19 C +ATOM 12 CG ARG C 2 -10.708 9.724 9.481 1.00 -0.19 C +ATOM 13 CD ARG C 2 -9.587 9.533 10.493 1.00 -0.14 C +ATOM 14 NE ARG C 2 -9.913 8.498 11.470 1.00 0.04 N +ATOM 15 CZ ARG C 2 -9.104 8.096 12.447 1.00 -0.06 C +ATOM 16 NH1 ARG C 2 -7.900 8.637 12.596 1.00 -0.06 N +ATOM 17 NH2 ARG C 2 -9.501 7.146 13.281 1.00 -0.06 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.53 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.53 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.53 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.53 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.53 C +ATOM 23 OG SER C 3 -9.463 5.857 4.310 1.00 0.53 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.92 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.92 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.92 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.92 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.92 C +ATOM 29 CG PRO C 4 -13.375 4.046 5.903 1.00 1.92 C +ATOM 30 CD PRO C 4 -12.886 5.405 5.491 1.00 1.92 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 36 CG1 ILE C 5 -6.979 2.191 4.560 1.00 1.31 C +ATOM 37 CG2 ILE C 5 -6.896 4.399 5.782 1.00 1.31 C +ATOM 38 CD1 ILE C 5 -6.375 2.561 3.213 1.00 0.77 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.20 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.20 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.20 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.20 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.20 C +ATOM 44 OG SER C 6 -6.120 -1.361 9.993 1.00 0.20 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.68 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.68 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.68 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.68 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.68 C +ATOM 50 CG LEU C 7 -0.587 1.373 10.001 1.00 1.68 C +ATOM 51 CD1 LEU C 7 -0.252 2.609 9.173 1.00 1.45 C +ATOM 52 CD2 LEU C 7 0.127 1.417 11.348 1.00 1.45 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.90 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.90 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.90 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.90 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.90 C +ATOM 58 CG HIS C 8 -3.767 -4.184 8.519 1.00 0.90 C +ATOM 59 ND1 HIS C 8 -4.636 -3.625 9.431 1.00 0.37 N +ATOM 60 CD2 HIS C 8 -4.484 -5.094 7.819 1.00 0.37 C +ATOM 61 CE1 HIS C 8 -5.829 -4.178 9.288 1.00 0.37 C +ATOM 62 NE2 HIS C 8 -5.764 -5.072 8.317 1.00 0.37 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.93 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.93 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.93 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.93 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.93 C +ATOM 68 CG GLU C 9 -6.903 -2.862 5.578 1.00 0.93 C +ATOM 69 CD GLU C 9 -8.382 -2.587 5.802 1.00 0.87 C +ATOM 70 OE1 GLU C 9 -9.125 -3.526 6.170 1.00 -0.35 O +ATOM 71 OE2 GLU C 9 -8.801 -1.424 5.608 1.00 -0.35 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.109 3.759 4.386 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.770 3.953 4.701 1.00 1.06 C +ATOM 79 CD2 PHE C 10 -2.729 4.655 3.524 1.00 1.06 C +ATOM 80 CE1 PHE C 10 -0.059 5.025 4.167 1.00 1.06 C +ATOM 81 CE2 PHE C 10 -2.026 5.729 2.986 1.00 1.06 C +ATOM 82 CZ PHE C 10 -0.691 5.912 3.309 1.00 1.06 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.67 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.67 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.67 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.67 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.67 C +ATOM 88 CG1 ILE C 11 1.568 -0.041 5.988 1.00 1.67 C +ATOM 89 CG2 ILE C 11 2.319 -1.791 4.331 1.00 1.67 C +ATOM 90 CD1 ILE C 11 2.172 -0.709 7.216 1.00 1.19 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.34 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.34 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.34 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.34 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.34 C +ATOM 96 CG ASP C 12 -2.641 -4.923 0.905 1.00 0.34 C +ATOM 97 OD1 ASP C 12 -3.727 -4.860 0.288 1.00 -0.05 O +ATOM 98 OD2 ASP C 12 -1.794 -5.816 0.685 1.00 -0.05 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.68 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.68 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.68 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.68 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.68 C +ATOM 104 CG GLU C 13 -4.000 1.795 -1.302 1.00 0.68 C +ATOM 105 CD GLU C 13 -4.835 2.975 -0.830 1.00 0.64 C +ATOM 106 OE1 GLU C 13 -5.905 2.755 -0.219 1.00 -0.23 O +ATOM 107 OE2 GLU C 13 -4.416 4.128 -1.075 1.00 -0.23 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.80 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.80 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.80 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.80 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.80 C +ATOM 113 CG LEU C 14 1.134 3.311 0.702 1.00 1.80 C +ATOM 114 CD1 LEU C 14 2.091 3.847 1.761 1.00 1.33 C +ATOM 115 CD2 LEU C 14 0.775 4.401 -0.302 1.00 1.33 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.81 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.81 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.81 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.81 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.81 C +ATOM 121 CG LEU C 15 3.342 -2.896 0.479 1.00 1.81 C +ATOM 122 CD1 LEU C 15 3.096 -3.990 1.512 1.00 1.53 C +ATOM 123 CD2 LEU C 15 4.804 -2.882 0.045 1.00 1.53 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.67 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.67 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.67 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.67 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.67 C +ATOM 129 OG SER C 16 -2.094 -1.137 -4.449 1.00 0.67 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 135 CG ASP C 17 0.410 2.942 -7.500 1.00 1.35 C +ATOM 136 OD1 ASP C 17 1.367 2.912 -8.304 1.00 0.21 O +ATOM 137 OD2 ASP C 17 -0.547 3.736 -7.623 1.00 0.21 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.07 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.07 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.07 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.07 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.07 C +ATOM 143 CG PRO C 18 3.436 -0.360 -10.189 1.00 2.07 C +ATOM 144 CD PRO C 18 2.232 0.052 -9.391 1.00 2.17 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.40 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.40 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.40 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.40 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.40 C +ATOM 150 CG LYS C 19 3.489 6.914 -7.608 1.00 0.40 C +ATOM 151 CD LYS C 19 2.221 7.744 -7.764 1.00 0.63 C +ATOM 152 CE LYS C 19 2.480 9.219 -7.489 1.00 0.31 C +ATOM 153 NZ LYS C 19 1.266 10.051 -7.744 1.00 0.48 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.86 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.86 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.86 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.86 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.86 C +ATOM 159 CG TYR C 20 2.945 4.653 -3.365 1.00 1.86 C +ATOM 160 CD1 TYR C 20 3.089 5.980 -2.968 1.00 1.08 C +ATOM 161 CD2 TYR C 20 1.745 4.269 -3.953 1.00 1.08 C +ATOM 162 CE1 TYR C 20 2.063 6.901 -3.151 1.00 1.08 C +ATOM 163 CE2 TYR C 20 0.712 5.181 -4.142 1.00 1.08 C +ATOM 164 CZ TYR C 20 0.880 6.493 -3.739 1.00 1.08 C +ATOM 165 OH TYR C 20 -0.139 7.401 -3.923 1.00 1.08 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.70 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.70 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.70 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.70 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.70 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.41 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.41 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.41 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.41 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.41 C +ATOM 176 CG HIS C 22 9.743 6.155 -4.255 1.00 1.41 C +ATOM 177 ND1 HIS C 22 8.402 6.009 -4.535 1.00 1.07 N +ATOM 178 CD2 HIS C 22 9.879 7.367 -3.668 1.00 1.07 C +ATOM 179 CE1 HIS C 22 7.754 7.091 -4.134 1.00 1.07 C +ATOM 180 NE2 HIS C 22 8.628 7.930 -3.604 1.00 1.07 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.49 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.49 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.49 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.49 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.49 C +ATOM 186 CG1 ILE C 23 6.641 4.903 -0.496 1.00 1.49 C +ATOM 187 CG2 ILE C 23 8.401 6.657 -0.941 1.00 1.49 C +ATOM 188 CD1 ILE C 23 5.530 5.922 -0.281 1.00 1.43 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.55 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.55 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.55 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.55 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.55 C +ATOM 194 CG1 ILE C 24 6.089 -0.368 1.975 1.00 1.55 C +ATOM 195 CG2 ILE C 24 5.283 1.311 0.271 1.00 1.55 C +ATOM 196 CD1 ILE C 24 4.861 -0.291 2.871 1.00 1.38 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.84 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.84 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.84 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.84 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.84 C +ATOM 202 CG ARG C 25 11.024 -2.455 -1.474 1.00 0.84 C +ATOM 203 CD ARG C 25 12.223 -2.365 -2.407 1.00 0.67 C +ATOM 204 NE ARG C 25 13.482 -2.507 -1.682 1.00 0.10 N +ATOM 205 CZ ARG C 25 13.901 -3.629 -1.102 1.00 -0.45 C +ATOM 206 NH1 ARG C 25 13.165 -4.733 -1.152 1.00 -0.45 N +ATOM 207 NH2 ARG C 25 15.064 -3.647 -0.468 1.00 -0.45 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.843 -1.594 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.773 -6.302 -2.511 1.00 1.62 C +ATOM 215 CD2 TRP C 26 4.855 -7.092 -0.417 1.00 1.62 C +ATOM 216 CE2 TRP C 26 3.533 -6.677 -0.692 1.00 1.62 C +ATOM 217 CE3 TRP C 26 5.150 -7.626 0.844 1.00 1.62 C +ATOM 218 NE1 TRP C 26 3.510 -6.200 -1.975 1.00 1.62 N +ATOM 219 CZ2 TRP C 26 2.507 -6.781 0.250 1.00 1.62 C +ATOM 220 CZ3 TRP C 26 4.127 -7.728 1.780 1.00 1.62 C +ATOM 221 CH2 TRP C 26 2.822 -7.307 1.476 1.00 1.62 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.61 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.61 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.61 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.61 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.61 C +ATOM 227 OG1 THR C 27 11.295 -7.796 2.392 1.00 1.61 O +ATOM 228 CG2 THR C 27 12.179 -5.930 1.151 1.00 1.61 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.26 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.26 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.26 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.26 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.26 C +ATOM 234 OG SER C 28 9.588 -13.482 1.147 1.00 0.26 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.56 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.56 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.56 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.56 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.56 C +ATOM 240 CG ASP C 29 8.230 -15.783 -2.494 1.00 0.56 C +ATOM 241 OD1 ASP C 29 9.195 -15.625 -1.714 1.00 -0.51 O +ATOM 242 OD2 ASP C 29 7.879 -16.909 -2.909 1.00 -0.51 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.11 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.11 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.11 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.11 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.11 C +ATOM 248 CG ASP C 30 7.552 -15.148 2.942 1.00 1.11 C +ATOM 249 OD1 ASP C 30 7.930 -13.960 2.855 1.00 -0.21 O +ATOM 250 OD2 ASP C 30 8.163 -15.999 3.624 1.00 -0.21 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.45 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.45 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.45 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.45 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.86 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.86 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.86 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.86 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.86 C +ATOM 260 CG ARG C 32 9.339 -11.177 5.053 1.00 0.86 C +ATOM 261 CD ARG C 32 10.701 -11.855 5.030 1.00 0.62 C +ATOM 262 NE ARG C 32 10.793 -12.914 6.031 1.00 -0.15 N +ATOM 263 CZ ARG C 32 11.905 -13.580 6.331 1.00 -0.80 C +ATOM 264 NH1 ARG C 32 13.047 -13.307 5.709 1.00 -0.80 N +ATOM 265 NH2 ARG C 32 11.876 -14.525 7.259 1.00 -0.80 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.94 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.94 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.94 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.94 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.94 C +ATOM 271 CG PHE C 33 6.161 -4.708 4.269 1.00 1.94 C +ATOM 272 CD1 PHE C 33 5.428 -5.657 4.972 1.00 1.48 C +ATOM 273 CD2 PHE C 33 6.276 -3.428 4.796 1.00 1.48 C +ATOM 274 CE1 PHE C 33 4.818 -5.334 6.182 1.00 1.48 C +ATOM 275 CE2 PHE C 33 5.670 -3.098 6.004 1.00 1.48 C +ATOM 276 CZ PHE C 33 4.940 -4.052 6.696 1.00 1.48 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.87 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.87 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.87 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.87 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.87 C +ATOM 282 CG ARG C 34 13.000 -2.183 3.991 1.00 0.87 C +ATOM 283 CD ARG C 34 14.407 -2.561 3.548 1.00 0.66 C +ATOM 284 NE ARG C 34 15.408 -1.655 4.103 1.00 -0.08 N +ATOM 285 CZ ARG C 34 15.912 -1.742 5.331 1.00 -0.32 C +ATOM 286 NH1 ARG C 34 15.517 -2.702 6.159 1.00 -0.32 N +ATOM 287 NH2 ARG C 34 16.819 -0.864 5.733 1.00 -0.32 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.87 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.87 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.87 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.87 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.87 C +ATOM 293 CG LEU C 35 8.033 0.880 6.347 1.00 0.87 C +ATOM 294 CD1 LEU C 35 7.739 1.444 7.733 1.00 -0.03 C +ATOM 295 CD2 LEU C 35 6.870 1.147 5.397 1.00 -0.03 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.43 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.43 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.43 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.43 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.43 C +ATOM 301 CG1 VAL C 36 13.839 2.790 0.073 1.00 1.43 C +ATOM 302 CG2 VAL C 36 12.368 0.757 0.191 1.00 1.43 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.11 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.11 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.11 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.11 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.11 C +ATOM 308 CG LYS C 37 11.979 6.884 0.763 1.00 1.11 C +ATOM 309 CD LYS C 37 13.173 7.689 1.260 1.00 0.80 C +ATOM 310 CE LYS C 37 14.230 7.851 0.175 1.00 0.66 C +ATOM 311 NZ LYS C 37 15.408 8.630 0.661 1.00 0.16 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.122 5.637 7.149 1.00 2.03 C +ATOM 318 CD PRO C 38 12.281 5.457 5.667 1.00 2.06 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.12 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.12 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.12 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.12 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.12 C +ATOM 324 CG GLU C 39 11.016 9.917 8.796 1.00 1.12 C +ATOM 325 CD GLU C 39 10.173 10.050 10.054 1.00 1.21 C +ATOM 326 OE1 GLU C 39 10.658 9.688 11.150 1.00 0.34 O +ATOM 327 OE2 GLU C 39 9.019 10.519 9.943 1.00 0.34 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.16 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.16 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.16 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.16 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.16 C +ATOM 333 CG GLU C 40 9.301 10.429 2.010 1.00 -0.16 C +ATOM 334 CD GLU C 40 9.948 10.176 0.658 1.00 0.45 C +ATOM 335 OE1 GLU C 40 9.217 9.924 -0.327 1.00 0.12 O +ATOM 336 OE2 GLU C 40 11.196 10.229 0.583 1.00 0.12 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.78 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.78 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.78 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.78 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.78 C +ATOM 342 CG1 VAL C 41 4.352 4.381 4.996 1.00 1.78 C +ATOM 343 CG2 VAL C 41 6.247 4.572 3.358 1.00 1.78 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.21 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.21 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.21 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.21 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.21 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.57 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.57 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.57 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.57 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.57 C +ATOM 354 CG LYS C 43 3.913 13.825 5.156 1.00 0.57 C +ATOM 355 CD LYS C 43 4.857 14.646 4.286 1.00 0.32 C +ATOM 356 CE LYS C 43 4.239 15.981 3.893 1.00 0.38 C +ATOM 357 NZ LYS C 43 5.158 16.786 3.034 1.00 0.24 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.23 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.23 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.23 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.23 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.23 C +ATOM 363 CG LEU C 44 2.459 9.382 1.493 1.00 0.23 C +ATOM 364 CD1 LEU C 44 2.818 8.231 0.559 1.00 0.43 C +ATOM 365 CD2 LEU C 44 1.526 10.369 0.799 1.00 0.43 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.81 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.81 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.81 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.81 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.81 C +ATOM 371 CG TRP C 45 -0.654 6.503 8.625 1.00 1.81 C +ATOM 372 CD1 TRP C 45 -0.485 6.581 9.979 1.00 1.29 C +ATOM 373 CD2 TRP C 45 -1.884 5.802 8.414 1.00 1.29 C +ATOM 374 CE2 TRP C 45 -2.408 5.486 9.687 1.00 1.29 C +ATOM 375 CE3 TRP C 45 -2.595 5.412 7.272 1.00 1.29 C +ATOM 376 NE1 TRP C 45 -1.537 5.972 10.624 1.00 1.29 N +ATOM 377 CZ2 TRP C 45 -3.613 4.797 9.849 1.00 1.29 C +ATOM 378 CZ3 TRP C 45 -3.793 4.725 7.434 1.00 1.29 C +ATOM 379 CH2 TRP C 45 -4.288 4.426 8.714 1.00 1.29 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.56 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.56 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.56 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.56 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.89 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.89 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.89 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.89 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.89 C +ATOM 389 CG GLU C 47 -0.623 14.084 4.115 1.00 0.89 C +ATOM 390 CD GLU C 47 0.048 14.192 2.755 1.00 0.89 C +ATOM 391 OE1 GLU C 47 1.073 14.901 2.638 1.00 -0.13 O +ATOM 392 OE2 GLU C 47 -0.457 13.563 1.798 1.00 -0.13 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.07 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.07 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.07 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.07 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.07 C +ATOM 398 CG GLU C 48 -5.520 7.614 4.491 1.00 1.07 C +ATOM 399 CD GLU C 48 -6.077 7.844 3.095 1.00 1.09 C +ATOM 400 OE1 GLU C 48 -7.124 7.248 2.754 1.00 0.26 O +ATOM 401 OE2 GLU C 48 -5.462 8.625 2.337 1.00 0.26 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.21 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.21 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.21 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.21 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.21 C +ATOM 407 CG LYS C 49 -4.955 7.659 9.379 1.00 1.21 C +ATOM 408 CD LYS C 49 -6.295 6.985 9.111 1.00 0.81 C +ATOM 409 CE LYS C 49 -7.003 6.611 10.406 1.00 0.26 C +ATOM 410 NZ LYS C 49 -8.301 5.920 10.149 1.00 0.53 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.25 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.25 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.25 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.25 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 420 CG LYS C 51 -3.690 11.689 13.031 1.00 1.28 C +ATOM 421 CD LYS C 51 -4.347 12.527 14.121 1.00 0.95 C +ATOM 422 CE LYS C 51 -5.557 11.821 14.716 1.00 0.60 C +ATOM 423 NZ LYS C 51 -6.173 12.614 15.822 1.00 0.30 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.70 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.70 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.70 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.70 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.70 C +ATOM 429 CG PRO C 52 -1.559 17.764 11.922 1.00 1.70 C +ATOM 430 CD PRO C 52 -2.446 16.555 11.837 1.00 1.83 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.76 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.76 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.76 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.76 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.76 C +ATOM 436 CG LYS C 53 1.934 17.389 14.782 1.00 0.76 C +ATOM 437 CD LYS C 53 1.799 17.818 16.237 1.00 0.34 C +ATOM 438 CE LYS C 53 1.620 19.325 16.363 1.00 0.23 C +ATOM 439 NZ LYS C 53 1.427 19.743 17.784 1.00 0.29 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.37 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.37 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.37 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.37 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.37 C +ATOM 445 CG MET C 54 1.737 9.532 11.117 1.00 1.37 C +ATOM 446 SD MET C 54 1.751 8.639 12.720 1.00 1.13 S +ATOM 447 CE MET C 54 0.037 8.908 13.252 1.00 0.68 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.32 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.32 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.32 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.32 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.32 C +ATOM 453 CG ASN C 55 6.803 11.003 14.170 1.00 1.32 C +ATOM 454 OD1 ASN C 55 6.520 9.920 14.689 1.00 0.33 O +ATOM 455 ND2 ASN C 55 6.958 12.116 14.876 1.00 0.33 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.24 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.24 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.24 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.24 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.24 C +ATOM 461 CG TRP C 56 9.526 5.288 11.313 1.00 1.24 C +ATOM 462 CD1 TRP C 56 10.715 4.983 11.915 1.00 1.05 C +ATOM 463 CD2 TRP C 56 8.902 4.038 11.001 1.00 1.05 C +ATOM 464 CE2 TRP C 56 9.770 3.016 11.444 1.00 1.05 C +ATOM 465 CE3 TRP C 56 7.691 3.684 10.391 1.00 1.05 C +ATOM 466 NE1 TRP C 56 10.868 3.618 11.997 1.00 1.05 N +ATOM 467 CZ2 TRP C 56 9.464 1.661 11.296 1.00 1.05 C +ATOM 468 CZ3 TRP C 56 7.389 2.335 10.244 1.00 1.05 C +ATOM 469 CH2 TRP C 56 8.274 1.342 10.695 1.00 1.05 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.46 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.46 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.46 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.46 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.46 C +ATOM 475 CG LYS C 57 8.713 7.790 17.861 1.00 0.46 C +ATOM 476 CD LYS C 57 8.989 9.029 18.702 1.00 0.19 C +ATOM 477 CE LYS C 57 9.122 8.685 20.180 1.00 0.28 C +ATOM 478 NZ LYS C 57 9.392 9.897 21.009 1.00 0.05 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.26 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.26 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.26 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.26 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.26 C +ATOM 484 CG ASN C 58 3.959 9.045 17.240 1.00 1.26 C +ATOM 485 OD1 ASN C 58 4.649 8.703 18.203 1.00 0.07 O +ATOM 486 ND2 ASN C 58 3.569 10.300 17.049 1.00 0.07 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.80 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.80 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.80 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.80 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.80 C +ATOM 492 CG MET C 59 3.390 4.002 10.613 1.00 0.80 C +ATOM 493 SD MET C 59 3.832 4.388 8.874 1.00 0.74 S +ATOM 494 CE MET C 59 5.465 3.605 8.776 1.00 -0.59 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.38 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.38 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.38 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.38 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.38 C +ATOM 500 CG HIS C 60 8.263 1.068 14.950 1.00 1.38 C +ATOM 501 ND1 HIS C 60 8.277 -0.120 14.251 1.00 0.82 N +ATOM 502 CD2 HIS C 60 8.975 0.850 16.081 1.00 0.82 C +ATOM 503 CE1 HIS C 60 8.969 -1.018 14.933 1.00 0.82 C +ATOM 504 NE2 HIS C 60 9.403 -0.454 16.048 1.00 0.82 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 1.10 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 1.10 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 1.10 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 1.10 C +ATOM 510 CG LYS C 61 3.236 2.843 19.823 1.00 1.10 C +ATOM 511 CD LYS C 61 4.062 1.929 20.719 1.00 1.16 C +ATOM 512 CE LYS C 61 3.341 1.627 22.026 1.00 0.70 C +ATOM 513 NZ LYS C 61 2.058 0.898 21.796 1.00 -0.05 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 1.07 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 1.07 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 1.07 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 1.07 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 1.07 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.65 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.65 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.65 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.65 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.65 C +ATOM 524 CG LEU C 63 3.947 -0.735 11.722 1.00 1.65 C +ATOM 525 CD1 LEU C 63 5.251 -0.683 10.932 1.00 1.21 C +ATOM 526 CD2 LEU C 63 2.853 -1.424 10.912 1.00 1.21 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 1.06 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 1.06 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 1.06 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 1.06 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 1.06 C +ATOM 532 CG ARG C 64 6.468 -1.849 17.881 1.00 1.06 C +ATOM 533 CD ARG C 64 7.325 -1.334 19.028 1.00 0.77 C +ATOM 534 NE ARG C 64 6.869 -0.029 19.499 1.00 0.57 N +ATOM 535 CZ ARG C 64 7.288 1.138 19.019 1.00 0.16 C +ATOM 536 NH1 ARG C 64 8.185 1.187 18.041 1.00 0.16 N +ATOM 537 NH2 ARG C 64 6.806 2.266 19.520 1.00 0.16 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.21 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.21 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.21 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.21 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.78 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.78 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.78 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.78 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.78 C +ATOM 547 CG TYR C 66 -0.606 -4.163 13.517 1.00 1.78 C +ATOM 548 CD1 TYR C 66 -1.885 -3.996 14.043 1.00 0.63 C +ATOM 549 CD2 TYR C 66 -0.211 -3.336 12.472 1.00 0.63 C +ATOM 550 CE1 TYR C 66 -2.749 -3.028 13.539 1.00 0.63 C +ATOM 551 CE2 TYR C 66 -1.066 -2.365 11.960 1.00 0.63 C +ATOM 552 CZ TYR C 66 -2.331 -2.219 12.500 1.00 0.63 C +ATOM 553 OH TYR C 66 -3.182 -1.260 11.997 1.00 0.63 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.40 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.40 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.40 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.40 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.40 C +ATOM 559 CG LYS C 67 5.015 -7.141 16.930 1.00 0.40 C +ATOM 560 CD LYS C 67 6.290 -6.947 17.740 1.00 0.53 C +ATOM 561 CE LYS C 67 7.434 -6.441 16.872 1.00 0.41 C +ATOM 562 NZ LYS C 67 8.689 -6.258 17.661 1.00 0.57 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.28 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.28 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.28 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.28 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.28 C +ATOM 568 CG LYS C 68 0.710 -7.275 21.501 1.00 -0.28 C +ATOM 569 CD LYS C 68 0.159 -6.340 22.571 1.00 0.16 C +ATOM 570 CE LYS C 68 1.275 -5.605 23.301 1.00 0.42 C +ATOM 571 NZ LYS C 68 0.739 -4.675 24.340 1.00 0.37 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.03 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.03 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.03 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.03 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.03 C +ATOM 577 CG LYS C 69 -3.787 -6.798 17.444 1.00 1.03 C +ATOM 578 CD LYS C 69 -4.366 -5.590 16.718 1.00 0.77 C +ATOM 579 CE LYS C 69 -4.873 -4.539 17.696 1.00 0.75 C +ATOM 580 NZ LYS C 69 -5.392 -3.330 16.990 1.00 0.44 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.55 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.55 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.55 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.55 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.55 C +ATOM 586 CG LYS C 70 -0.707 -13.266 16.560 1.00 0.55 C +ATOM 587 CD LYS C 70 -1.351 -14.619 16.839 1.00 -0.20 C +ATOM 588 CE LYS C 70 -0.908 -15.184 18.182 1.00 0.40 C +ATOM 589 NZ LYS C 70 -1.574 -16.486 18.482 1.00 0.29 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.45 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.45 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.45 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.45 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.45 C +ATOM 595 CG1 ILE C 71 -3.392 -8.044 12.563 1.00 1.45 C +ATOM 596 CG2 ILE C 71 -2.202 -7.253 10.482 1.00 1.45 C +ATOM 597 CD1 ILE C 71 -4.269 -6.801 12.640 1.00 1.09 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.58 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.58 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.58 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.58 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.58 C +ATOM 603 CG1 ILE C 72 1.685 -6.334 9.634 1.00 1.58 C +ATOM 604 CG2 ILE C 72 3.963 -6.136 10.705 1.00 1.58 C +ATOM 605 CD1 ILE C 72 1.684 -4.904 9.112 1.00 1.44 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.94 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.94 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.94 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.94 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.94 C +ATOM 611 CG GLU C 73 6.246 -11.248 11.871 1.00 0.94 C +ATOM 612 CD GLU C 73 6.439 -12.747 12.030 1.00 0.85 C +ATOM 613 OE1 GLU C 73 7.236 -13.168 12.899 1.00 -0.30 O +ATOM 614 OE2 GLU C 73 5.788 -13.508 11.279 1.00 -0.30 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.68 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.68 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.68 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.68 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.68 C +ATOM 620 OG1 THR C 74 8.865 -5.650 14.537 1.00 0.68 O +ATOM 621 CG2 THR C 74 11.074 -6.054 13.664 1.00 0.68 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.56 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.56 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.56 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.56 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.56 C +ATOM 627 CG1 VAL C 75 13.441 -9.682 8.966 1.00 1.56 C +ATOM 628 CG2 VAL C 75 10.987 -9.432 8.494 1.00 1.56 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.21 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.21 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.21 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.21 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.21 C +ATOM 634 CG LYS C 76 13.554 -10.520 15.402 1.00 0.21 C +ATOM 635 CD LYS C 76 13.803 -11.659 16.383 1.00 -0.12 C +ATOM 636 CE LYS C 76 12.604 -11.886 17.293 1.00 0.39 C +ATOM 637 NZ LYS C 76 12.844 -13.001 18.257 1.00 0.30 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.64 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.64 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.64 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.64 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.80 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.80 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.80 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.80 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.80 C +ATOM 647 CG LYS C 78 16.912 -7.988 8.263 1.00 0.80 C +ATOM 648 CD LYS C 78 18.059 -7.664 7.314 1.00 0.01 C +ATOM 649 CE LYS C 78 18.914 -8.891 7.029 1.00 0.60 C +ATOM 650 NZ LYS C 78 20.025 -8.583 6.080 1.00 0.10 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.62 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.62 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.62 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.62 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.62 C +ATOM 656 CG PRO C 79 18.398 -1.831 10.066 1.00 1.62 C +ATOM 657 CD PRO C 79 18.289 -3.286 9.710 1.00 1.58 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.41 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.41 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.41 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.41 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.41 C +ATOM 663 CG TYR C 80 13.774 1.246 7.983 1.00 1.41 C +ATOM 664 CD1 TYR C 80 13.114 2.170 8.788 1.00 1.26 C +ATOM 665 CD2 TYR C 80 15.126 1.446 7.724 1.00 1.26 C +ATOM 666 CE1 TYR C 80 13.783 3.267 9.322 1.00 1.26 C +ATOM 667 CE2 TYR C 80 15.805 2.539 8.252 1.00 1.26 C +ATOM 668 CZ TYR C 80 15.127 3.442 9.048 1.00 1.26 C +ATOM 669 OH TYR C 80 15.794 4.526 9.574 1.00 1.26 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.07 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.07 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.07 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.07 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.07 C +ATOM 675 CG GLU C 81 12.348 -6.584 6.065 1.00 -0.07 C +ATOM 676 CD GLU C 81 13.445 -7.552 5.652 1.00 0.05 C +ATOM 677 OE1 GLU C 81 13.162 -8.497 4.881 1.00 -0.27 O +ATOM 678 OE2 GLU C 81 14.597 -7.365 6.104 1.00 -0.27 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.68 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.68 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.68 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.68 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.68 C +ATOM 684 CG TYR C 82 7.844 -4.016 9.905 1.00 1.68 C +ATOM 685 CD1 TYR C 82 7.733 -4.111 11.290 1.00 1.38 C +ATOM 686 CD2 TYR C 82 8.399 -2.860 9.366 1.00 1.38 C +ATOM 687 CE1 TYR C 82 8.163 -3.079 12.118 1.00 1.38 C +ATOM 688 CE2 TYR C 82 8.832 -1.822 10.184 1.00 1.38 C +ATOM 689 CZ TYR C 82 8.711 -1.940 11.557 1.00 1.38 C +ATOM 690 OH TYR C 82 9.138 -0.916 12.371 1.00 1.38 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.12 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.12 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.12 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.12 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.12 C +ATOM 696 CG LYS C 83 6.544 -11.643 7.302 1.00 1.12 C +ATOM 697 CD LYS C 83 7.304 -12.907 7.682 1.00 1.04 C +ATOM 698 CE LYS C 83 6.659 -14.150 7.085 1.00 0.92 C +ATOM 699 NZ LYS C 83 7.382 -15.395 7.482 1.00 0.51 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.155 -8.155 5.950 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.085 -7.832 6.776 1.00 0.98 C +ATOM 707 CD2 PHE C 84 1.619 -7.202 5.053 1.00 0.98 C +ATOM 708 CE1 PHE C 84 -0.514 -6.576 6.709 1.00 0.98 C +ATOM 709 CE2 PHE C 84 1.025 -5.945 4.980 1.00 0.98 C +ATOM 710 CZ PHE C 84 -0.042 -5.634 5.808 1.00 0.98 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.64 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.64 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.64 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.64 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.64 C +ATOM 716 CG1 VAL C 85 1.043 -14.162 11.333 1.00 1.64 C +ATOM 717 CG2 VAL C 85 1.864 -11.839 11.821 1.00 1.64 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.47 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.47 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.47 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.47 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.47 C +ATOM 723 CG ASN C 86 -1.132 -16.069 8.614 1.00 0.47 C +ATOM 724 OD1 ASN C 86 -0.406 -16.977 8.199 1.00 0.23 O +ATOM 725 ND2 ASN C 86 -1.519 -15.985 9.881 1.00 0.23 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.23 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.23 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.23 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.23 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.23 C +ATOM 731 CG TYR C 87 0.370 -10.924 1.807 1.00 1.23 C +ATOM 732 CD1 TYR C 87 0.879 -11.575 0.686 1.00 1.05 C +ATOM 733 CD2 TYR C 87 -0.358 -9.755 1.615 1.00 1.05 C +ATOM 734 CE1 TYR C 87 0.669 -11.073 -0.595 1.00 1.05 C +ATOM 735 CE2 TYR C 87 -0.574 -9.243 0.339 1.00 1.05 C +ATOM 736 CZ TYR C 87 -0.058 -9.909 -0.757 1.00 1.05 C +ATOM 737 OH TYR C 87 -0.269 -9.407 -2.022 1.00 1.05 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.10 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.10 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.10 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.10 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.10 C +ATOM 743 CG PRO C 88 -2.753 -14.301 -0.302 1.00 2.10 C +ATOM 744 CD PRO C 88 -1.575 -14.905 0.406 1.00 1.96 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.12 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.12 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.12 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.12 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.12 C +ATOM 750 CG GLU C 89 -4.149 -17.009 4.781 1.00 -0.12 C +ATOM 751 CD GLU C 89 -5.323 -17.733 4.140 1.00 0.06 C +ATOM 752 OE1 GLU C 89 -6.423 -17.750 4.737 1.00 -0.25 O +ATOM 753 OE2 GLU C 89 -5.140 -18.287 3.034 1.00 -0.25 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.61 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.61 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.61 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.61 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.61 C +ATOM 759 CG HIS C 90 -4.037 -9.534 5.158 1.00 0.61 C +ATOM 760 ND1 HIS C 90 -3.102 -10.088 4.310 1.00 0.04 N +ATOM 761 CD2 HIS C 90 -4.075 -8.212 4.869 1.00 0.04 C +ATOM 762 CE1 HIS C 90 -2.596 -9.138 3.541 1.00 0.04 C +ATOM 763 NE2 HIS C 90 -3.170 -7.991 3.860 1.00 0.04 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.95 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.95 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.95 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.95 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.95 C +ATOM 769 CG HIS C 91 -5.343 -9.070 1.195 1.00 0.95 C +ATOM 770 ND1 HIS C 91 -4.096 -9.158 0.616 1.00 -0.92 N +ATOM 771 CD2 HIS C 91 -5.333 -7.945 1.948 1.00 -0.92 C +ATOM 772 CE1 HIS C 91 -3.362 -8.129 1.004 1.00 -0.92 C +ATOM 773 NE2 HIS C 91 -4.090 -7.377 1.813 1.00 -0.92 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.53 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.53 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.53 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.53 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.53 C +ATOM 779 CG HIS C 92 -8.583 -15.194 1.677 1.00 0.53 C +ATOM 780 ND1 HIS C 92 -8.765 -16.004 2.777 1.00 -0.08 N +ATOM 781 CD2 HIS C 92 -7.293 -15.351 1.300 1.00 -0.08 C +ATOM 782 CE1 HIS C 92 -7.630 -16.623 3.053 1.00 -0.08 C +ATOM 783 NE2 HIS C 92 -6.720 -16.245 2.172 1.00 -0.08 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.29 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.29 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.29 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.29 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.29 C +ATOM 789 CG HIS C 93 -10.923 -10.526 6.321 1.00 -0.29 C +ATOM 790 ND1 HIS C 93 -10.080 -10.945 7.327 1.00 -0.37 N +ATOM 791 CD2 HIS C 93 -10.425 -9.348 5.875 1.00 -0.37 C +ATOM 792 CE1 HIS C 93 -9.113 -10.056 7.482 1.00 -0.37 C +ATOM 793 NE2 HIS C 93 -9.299 -9.078 6.612 1.00 -0.37 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_default/packed/1BC8_packed_1_4.pdb b/outputs/sc_default/packed/1BC8_packed_1_4.pdb new file mode 100644 index 0000000..14b56d5 --- /dev/null +++ b/outputs/sc_default/packed/1BC8_packed_1_4.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.34 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.34 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.34 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.34 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.34 C +ATOM 6 OG SER C 1 -14.656 14.864 6.527 1.00 -0.34 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.16 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.16 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.16 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.16 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.16 C +ATOM 12 CG ARG C 2 -10.845 9.964 9.627 1.00 -0.16 C +ATOM 13 CD ARG C 2 -9.730 9.694 10.627 1.00 -0.20 C +ATOM 14 NE ARG C 2 -10.209 8.934 11.778 1.00 0.03 N +ATOM 15 CZ ARG C 2 -9.444 8.515 12.782 1.00 -0.07 C +ATOM 16 NH1 ARG C 2 -8.142 8.775 12.796 1.00 -0.07 N +ATOM 17 NH2 ARG C 2 -9.984 7.831 13.779 1.00 -0.07 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.53 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.53 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.53 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.53 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.53 C +ATOM 23 OG SER C 3 -9.466 5.858 4.306 1.00 0.53 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.91 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.91 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.91 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.91 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.91 C +ATOM 29 CG PRO C 4 -13.370 4.037 5.902 1.00 1.91 C +ATOM 30 CD PRO C 4 -12.875 5.391 5.481 1.00 1.93 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 36 CG1 ILE C 5 -6.979 2.191 4.561 1.00 1.31 C +ATOM 37 CG2 ILE C 5 -6.896 4.400 5.782 1.00 1.31 C +ATOM 38 CD1 ILE C 5 -6.322 2.582 3.244 1.00 0.84 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.20 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.20 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.20 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.20 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.20 C +ATOM 44 OG SER C 6 -6.110 -1.364 9.984 1.00 0.20 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.68 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.68 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.68 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.68 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.68 C +ATOM 50 CG LEU C 7 -0.586 1.363 10.002 1.00 1.68 C +ATOM 51 CD1 LEU C 7 -0.244 2.588 9.160 1.00 1.47 C +ATOM 52 CD2 LEU C 7 0.126 1.419 11.350 1.00 1.47 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.89 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.89 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.89 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.89 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.89 C +ATOM 58 CG HIS C 8 -3.768 -4.177 8.530 1.00 0.89 C +ATOM 59 ND1 HIS C 8 -4.617 -3.643 9.474 1.00 0.40 N +ATOM 60 CD2 HIS C 8 -4.503 -5.061 7.814 1.00 0.40 C +ATOM 61 CE1 HIS C 8 -5.816 -4.182 9.334 1.00 0.40 C +ATOM 62 NE2 HIS C 8 -5.774 -5.046 8.334 1.00 0.40 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.93 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.93 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.93 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.93 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.93 C +ATOM 68 CG GLU C 9 -6.905 -2.866 5.567 1.00 0.93 C +ATOM 69 CD GLU C 9 -8.384 -2.593 5.788 1.00 0.87 C +ATOM 70 OE1 GLU C 9 -9.123 -3.527 6.173 1.00 -0.35 O +ATOM 71 OE2 GLU C 9 -8.808 -1.435 5.573 1.00 -0.35 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.124 3.766 4.380 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.782 3.967 4.679 1.00 1.06 C +ATOM 79 CD2 PHE C 10 -2.761 4.661 3.530 1.00 1.06 C +ATOM 80 CE1 PHE C 10 -0.085 5.045 4.138 1.00 1.06 C +ATOM 81 CE2 PHE C 10 -2.071 5.741 2.986 1.00 1.06 C +ATOM 82 CZ PHE C 10 -0.733 5.931 3.293 1.00 1.06 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.67 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.67 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.67 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.67 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.67 C +ATOM 88 CG1 ILE C 11 1.542 -0.045 6.003 1.00 1.67 C +ATOM 89 CG2 ILE C 11 2.336 -1.766 4.335 1.00 1.67 C +ATOM 90 CD1 ILE C 11 2.185 -0.713 7.211 1.00 1.15 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.32 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.32 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.32 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.32 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.32 C +ATOM 96 CG ASP C 12 -2.535 -5.025 0.986 1.00 0.32 C +ATOM 97 OD1 ASP C 12 -3.527 -5.007 0.226 1.00 -0.06 O +ATOM 98 OD2 ASP C 12 -1.697 -5.952 0.976 1.00 -0.06 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.68 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.68 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.68 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.68 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.68 C +ATOM 104 CG GLU C 13 -4.001 1.794 -1.302 1.00 0.68 C +ATOM 105 CD GLU C 13 -4.877 2.944 -0.832 1.00 0.67 C +ATOM 106 OE1 GLU C 13 -6.001 2.691 -0.342 1.00 -0.25 O +ATOM 107 OE2 GLU C 13 -4.435 4.109 -0.955 1.00 -0.25 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.75 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.75 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.75 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.75 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.75 C +ATOM 113 CG LEU C 14 1.154 3.340 0.669 1.00 1.75 C +ATOM 114 CD1 LEU C 14 2.102 3.862 1.744 1.00 1.35 C +ATOM 115 CD2 LEU C 14 0.853 4.425 -0.358 1.00 1.35 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.81 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.81 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.81 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.81 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.81 C +ATOM 121 CG LEU C 15 3.338 -2.893 0.482 1.00 1.81 C +ATOM 122 CD1 LEU C 15 3.103 -3.999 1.506 1.00 1.51 C +ATOM 123 CD2 LEU C 15 4.800 -2.857 0.051 1.00 1.51 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.67 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.67 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.67 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.67 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.67 C +ATOM 129 OG SER C 16 -2.093 -1.137 -4.443 1.00 0.67 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 135 CG ASP C 17 0.406 2.940 -7.501 1.00 1.35 C +ATOM 136 OD1 ASP C 17 1.376 2.933 -8.289 1.00 0.21 O +ATOM 137 OD2 ASP C 17 -0.570 3.709 -7.643 1.00 0.21 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.07 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.07 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.07 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.07 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.07 C +ATOM 143 CG PRO C 18 3.433 -0.357 -10.189 1.00 2.07 C +ATOM 144 CD PRO C 18 2.232 0.056 -9.389 1.00 2.17 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.39 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.39 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.39 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.39 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.39 C +ATOM 150 CG LYS C 19 3.498 6.919 -7.643 1.00 0.39 C +ATOM 151 CD LYS C 19 2.230 7.750 -7.800 1.00 0.63 C +ATOM 152 CE LYS C 19 2.487 9.224 -7.517 1.00 0.33 C +ATOM 153 NZ LYS C 19 1.240 10.036 -7.635 1.00 0.54 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.86 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.86 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.86 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.86 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.86 C +ATOM 159 CG TYR C 20 2.947 4.655 -3.362 1.00 1.86 C +ATOM 160 CD1 TYR C 20 3.081 5.974 -2.933 1.00 1.07 C +ATOM 161 CD2 TYR C 20 1.758 4.283 -3.980 1.00 1.07 C +ATOM 162 CE1 TYR C 20 2.056 6.897 -3.114 1.00 1.07 C +ATOM 163 CE2 TYR C 20 0.727 5.197 -4.167 1.00 1.07 C +ATOM 164 CZ TYR C 20 0.885 6.500 -3.731 1.00 1.07 C +ATOM 165 OH TYR C 20 -0.132 7.410 -3.913 1.00 1.07 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.69 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.69 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.69 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.69 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.69 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.40 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.40 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.40 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.40 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.40 C +ATOM 176 CG HIS C 22 9.744 6.156 -4.253 1.00 1.40 C +ATOM 177 ND1 HIS C 22 8.402 6.009 -4.527 1.00 1.07 N +ATOM 178 CD2 HIS C 22 9.883 7.369 -3.670 1.00 1.07 C +ATOM 179 CE1 HIS C 22 7.756 7.092 -4.126 1.00 1.07 C +ATOM 180 NE2 HIS C 22 8.632 7.932 -3.602 1.00 1.07 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.47 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.47 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.47 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.47 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.47 C +ATOM 186 CG1 ILE C 23 6.639 4.898 -0.481 1.00 1.47 C +ATOM 187 CG2 ILE C 23 8.393 6.652 -0.953 1.00 1.47 C +ATOM 188 CD1 ILE C 23 5.529 5.919 -0.269 1.00 1.42 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.57 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.57 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.57 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.57 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.57 C +ATOM 194 CG1 ILE C 24 6.080 -0.374 1.960 1.00 1.57 C +ATOM 195 CG2 ILE C 24 5.286 1.329 0.274 1.00 1.57 C +ATOM 196 CD1 ILE C 24 4.833 -0.309 2.830 1.00 1.37 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.85 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.85 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.85 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.85 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.85 C +ATOM 202 CG ARG C 25 11.023 -2.487 -1.480 1.00 0.85 C +ATOM 203 CD ARG C 25 12.222 -2.381 -2.412 1.00 0.67 C +ATOM 204 NE ARG C 25 13.481 -2.549 -1.691 1.00 0.10 N +ATOM 205 CZ ARG C 25 13.973 -3.717 -1.288 1.00 -0.14 C +ATOM 206 NH1 ARG C 25 13.319 -4.848 -1.528 1.00 -0.14 N +ATOM 207 NH2 ARG C 25 15.128 -3.756 -0.640 1.00 -0.14 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.841 -1.597 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.777 -6.292 -2.513 1.00 1.62 C +ATOM 215 CD2 TRP C 26 4.851 -7.095 -0.424 1.00 1.62 C +ATOM 216 CE2 TRP C 26 3.531 -6.676 -0.700 1.00 1.62 C +ATOM 217 CE3 TRP C 26 5.141 -7.638 0.835 1.00 1.62 C +ATOM 218 NE1 TRP C 26 3.512 -6.190 -1.980 1.00 1.62 N +ATOM 219 CZ2 TRP C 26 2.502 -6.783 0.238 1.00 1.62 C +ATOM 220 CZ3 TRP C 26 4.115 -7.744 1.768 1.00 1.62 C +ATOM 221 CH2 TRP C 26 2.812 -7.318 1.462 1.00 1.62 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.65 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.65 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.65 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.65 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.65 C +ATOM 227 OG1 THR C 27 11.276 -7.762 2.390 1.00 1.65 O +ATOM 228 CG2 THR C 27 12.214 -5.935 1.131 1.00 1.65 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.22 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.22 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.22 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.22 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.22 C +ATOM 234 OG SER C 28 9.541 -13.472 1.152 1.00 0.22 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.53 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.53 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.53 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.53 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.53 C +ATOM 240 CG ASP C 29 8.276 -15.756 -2.504 1.00 0.53 C +ATOM 241 OD1 ASP C 29 9.211 -15.573 -1.694 1.00 -0.47 O +ATOM 242 OD2 ASP C 29 7.993 -16.886 -2.958 1.00 -0.47 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.14 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.14 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.14 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.14 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.14 C +ATOM 248 CG ASP C 30 7.529 -15.143 2.977 1.00 1.14 C +ATOM 249 OD1 ASP C 30 7.907 -13.955 2.896 1.00 -0.20 O +ATOM 250 OD2 ASP C 30 8.120 -15.991 3.681 1.00 -0.20 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.41 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.41 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.41 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.41 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.85 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.85 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.85 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.85 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.85 C +ATOM 260 CG ARG C 32 9.345 -11.165 5.063 1.00 0.85 C +ATOM 261 CD ARG C 32 10.713 -11.832 5.049 1.00 0.63 C +ATOM 262 NE ARG C 32 10.819 -12.865 6.076 1.00 -0.16 N +ATOM 263 CZ ARG C 32 11.960 -13.412 6.486 1.00 -0.84 C +ATOM 264 NH1 ARG C 32 13.121 -13.033 5.962 1.00 -0.84 N +ATOM 265 NH2 ARG C 32 11.942 -14.345 7.426 1.00 -0.84 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.94 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.94 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.94 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.94 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.94 C +ATOM 271 CG PHE C 33 6.162 -4.707 4.269 1.00 1.94 C +ATOM 272 CD1 PHE C 33 5.409 -5.647 4.962 1.00 1.52 C +ATOM 273 CD2 PHE C 33 6.297 -3.433 4.806 1.00 1.52 C +ATOM 274 CE1 PHE C 33 4.800 -5.323 6.172 1.00 1.52 C +ATOM 275 CE2 PHE C 33 5.692 -3.101 6.015 1.00 1.52 C +ATOM 276 CZ PHE C 33 4.943 -4.047 6.695 1.00 1.52 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.88 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.88 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.88 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.88 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.88 C +ATOM 282 CG ARG C 34 12.993 -2.148 3.953 1.00 0.88 C +ATOM 283 CD ARG C 34 14.401 -2.516 3.503 1.00 0.66 C +ATOM 284 NE ARG C 34 15.392 -1.570 4.007 1.00 -0.02 N +ATOM 285 CZ ARG C 34 15.997 -1.663 5.188 1.00 -0.39 C +ATOM 286 NH1 ARG C 34 15.722 -2.666 6.014 1.00 -0.39 N +ATOM 287 NH2 ARG C 34 16.884 -0.746 5.547 1.00 -0.39 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.95 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.95 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.95 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.95 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.95 C +ATOM 293 CG LEU C 35 8.024 0.891 6.339 1.00 0.95 C +ATOM 294 CD1 LEU C 35 7.734 1.446 7.729 1.00 0.06 C +ATOM 295 CD2 LEU C 35 6.867 1.180 5.390 1.00 0.06 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.42 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.42 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.42 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.42 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.42 C +ATOM 301 CG1 VAL C 36 13.829 2.811 0.072 1.00 1.42 C +ATOM 302 CG2 VAL C 36 12.391 0.755 0.192 1.00 1.42 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.11 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.11 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.11 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.11 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.11 C +ATOM 308 CG LYS C 37 11.990 6.908 0.778 1.00 1.11 C +ATOM 309 CD LYS C 37 13.168 7.723 1.296 1.00 0.80 C +ATOM 310 CE LYS C 37 14.203 7.966 0.206 1.00 0.64 C +ATOM 311 NZ LYS C 37 15.369 8.750 0.715 1.00 0.16 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.121 5.639 7.151 1.00 2.03 C +ATOM 318 CD PRO C 38 12.282 5.461 5.668 1.00 2.07 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.10 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.10 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.10 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.10 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.10 C +ATOM 324 CG GLU C 39 11.012 9.920 8.798 1.00 1.10 C +ATOM 325 CD GLU C 39 10.168 10.065 10.055 1.00 1.21 C +ATOM 326 OE1 GLU C 39 10.647 9.703 11.153 1.00 0.33 O +ATOM 327 OE2 GLU C 39 9.018 10.545 9.939 1.00 0.33 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.08 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.08 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.08 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.08 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.08 C +ATOM 333 CG GLU C 40 9.346 10.398 2.038 1.00 -0.08 C +ATOM 334 CD GLU C 40 10.010 10.133 0.696 1.00 0.45 C +ATOM 335 OE1 GLU C 40 9.290 9.881 -0.297 1.00 0.09 O +ATOM 336 OE2 GLU C 40 11.259 10.176 0.638 1.00 0.09 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.78 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.78 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.78 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.78 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.78 C +ATOM 342 CG1 VAL C 41 4.348 4.375 4.970 1.00 1.78 C +ATOM 343 CG2 VAL C 41 6.271 4.579 3.367 1.00 1.78 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.21 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.21 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.21 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.21 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.21 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.57 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.57 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.57 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.57 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.57 C +ATOM 354 CG LYS C 43 3.909 13.819 5.144 1.00 0.57 C +ATOM 355 CD LYS C 43 4.884 14.679 4.350 1.00 0.38 C +ATOM 356 CE LYS C 43 4.256 16.004 3.938 1.00 0.39 C +ATOM 357 NZ LYS C 43 5.196 16.835 3.128 1.00 0.23 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.22 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.22 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.22 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.22 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.22 C +ATOM 363 CG LEU C 44 2.468 9.382 1.497 1.00 0.22 C +ATOM 364 CD1 LEU C 44 2.916 8.227 0.607 1.00 0.42 C +ATOM 365 CD2 LEU C 44 1.505 10.298 0.750 1.00 0.42 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.83 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.83 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.83 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.83 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.83 C +ATOM 371 CG TRP C 45 -0.647 6.524 8.642 1.00 1.83 C +ATOM 372 CD1 TRP C 45 -0.455 6.607 9.993 1.00 1.29 C +ATOM 373 CD2 TRP C 45 -1.892 5.845 8.455 1.00 1.29 C +ATOM 374 CE2 TRP C 45 -2.401 5.545 9.737 1.00 1.29 C +ATOM 375 CE3 TRP C 45 -2.627 5.461 7.325 1.00 1.29 C +ATOM 376 NE1 TRP C 45 -1.507 6.020 10.658 1.00 1.29 N +ATOM 377 CZ2 TRP C 45 -3.615 4.877 9.921 1.00 1.29 C +ATOM 378 CZ3 TRP C 45 -3.834 4.797 7.511 1.00 1.29 C +ATOM 379 CH2 TRP C 45 -4.314 4.513 8.800 1.00 1.29 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.55 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.55 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.55 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.55 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.89 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.89 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.89 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.89 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.89 C +ATOM 389 CG GLU C 47 -0.644 14.110 4.109 1.00 0.89 C +ATOM 390 CD GLU C 47 0.025 14.223 2.749 1.00 0.88 C +ATOM 391 OE1 GLU C 47 0.998 14.998 2.614 1.00 -0.14 O +ATOM 392 OE2 GLU C 47 -0.428 13.530 1.810 1.00 -0.14 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.07 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.07 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.07 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.07 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.07 C +ATOM 398 CG GLU C 48 -5.517 7.619 4.470 1.00 1.07 C +ATOM 399 CD GLU C 48 -6.044 7.847 3.062 1.00 1.08 C +ATOM 400 OE1 GLU C 48 -7.101 7.275 2.710 1.00 0.27 O +ATOM 401 OE2 GLU C 48 -5.394 8.602 2.305 1.00 0.27 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.22 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.22 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.22 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.22 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.22 C +ATOM 407 CG LYS C 49 -4.974 7.654 9.387 1.00 1.22 C +ATOM 408 CD LYS C 49 -6.320 7.003 9.100 1.00 0.82 C +ATOM 409 CE LYS C 49 -7.074 6.686 10.385 1.00 0.26 C +ATOM 410 NZ LYS C 49 -8.388 6.032 10.109 1.00 0.53 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.28 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.28 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.28 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.28 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 420 CG LYS C 51 -3.691 11.683 13.021 1.00 1.28 C +ATOM 421 CD LYS C 51 -4.361 12.518 14.105 1.00 0.95 C +ATOM 422 CE LYS C 51 -5.568 11.802 14.697 1.00 0.60 C +ATOM 423 NZ LYS C 51 -6.196 12.593 15.798 1.00 0.30 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.70 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.70 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.70 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.70 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.70 C +ATOM 429 CG PRO C 52 -1.568 17.762 11.916 1.00 1.70 C +ATOM 430 CD PRO C 52 -2.446 16.546 11.829 1.00 1.81 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.75 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.75 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.75 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.75 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.75 C +ATOM 436 CG LYS C 53 1.949 17.391 14.783 1.00 0.75 C +ATOM 437 CD LYS C 53 1.891 17.828 16.241 1.00 0.36 C +ATOM 438 CE LYS C 53 1.730 19.337 16.367 1.00 0.23 C +ATOM 439 NZ LYS C 53 1.671 19.771 17.795 1.00 0.33 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.39 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.39 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.39 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.39 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.39 C +ATOM 445 CG MET C 54 1.756 9.539 11.093 1.00 1.39 C +ATOM 446 SD MET C 54 1.764 8.616 12.679 1.00 1.13 S +ATOM 447 CE MET C 54 0.037 8.839 13.188 1.00 0.69 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.31 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.31 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.31 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.31 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.31 C +ATOM 453 CG ASN C 55 6.805 11.000 14.170 1.00 1.31 C +ATOM 454 OD1 ASN C 55 6.559 9.909 14.691 1.00 0.32 O +ATOM 455 ND2 ASN C 55 6.922 12.119 14.874 1.00 0.32 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.17 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.17 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.17 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.17 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.17 C +ATOM 461 CG TRP C 56 9.529 5.290 11.317 1.00 1.17 C +ATOM 462 CD1 TRP C 56 10.730 4.989 11.897 1.00 0.93 C +ATOM 463 CD2 TRP C 56 8.895 4.039 11.035 1.00 0.93 C +ATOM 464 CE2 TRP C 56 9.770 3.019 11.471 1.00 0.93 C +ATOM 465 CE3 TRP C 56 7.671 3.680 10.456 1.00 0.93 C +ATOM 466 NE1 TRP C 56 10.881 3.625 11.992 1.00 0.93 N +ATOM 467 CZ2 TRP C 56 9.458 1.663 11.346 1.00 0.93 C +ATOM 468 CZ3 TRP C 56 7.362 2.330 10.332 1.00 0.93 C +ATOM 469 CH2 TRP C 56 8.254 1.340 10.776 1.00 0.93 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.47 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.47 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.47 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.47 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.47 C +ATOM 475 CG LYS C 57 8.697 7.793 17.863 1.00 0.47 C +ATOM 476 CD LYS C 57 8.893 9.041 18.714 1.00 0.16 C +ATOM 477 CE LYS C 57 9.069 8.694 20.186 1.00 0.27 C +ATOM 478 NZ LYS C 57 9.223 9.917 21.030 1.00 0.05 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.25 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.25 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.25 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.25 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.25 C +ATOM 484 CG ASN C 58 3.956 9.043 17.243 1.00 1.25 C +ATOM 485 OD1 ASN C 58 4.556 8.684 18.260 1.00 0.11 O +ATOM 486 ND2 ASN C 58 3.665 10.315 16.996 1.00 0.11 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.79 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.79 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.79 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.79 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.79 C +ATOM 492 CG MET C 59 3.379 4.010 10.611 1.00 0.79 C +ATOM 493 SD MET C 59 3.779 4.424 8.869 1.00 0.74 S +ATOM 494 CE MET C 59 3.096 2.968 8.029 1.00 -0.45 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.37 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.37 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.37 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.37 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.37 C +ATOM 500 CG HIS C 60 8.262 1.069 14.955 1.00 1.37 C +ATOM 501 ND1 HIS C 60 8.255 -0.128 14.273 1.00 0.82 N +ATOM 502 CD2 HIS C 60 8.992 0.862 16.077 1.00 0.82 C +ATOM 503 CE1 HIS C 60 8.951 -1.022 14.955 1.00 0.82 C +ATOM 504 NE2 HIS C 60 9.409 -0.446 16.054 1.00 0.82 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 1.11 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 1.11 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 1.11 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 1.11 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 1.11 C +ATOM 510 CG LYS C 61 3.221 2.846 19.815 1.00 1.11 C +ATOM 511 CD LYS C 61 4.018 1.894 20.698 1.00 1.17 C +ATOM 512 CE LYS C 61 3.275 1.572 21.987 1.00 0.70 C +ATOM 513 NZ LYS C 61 1.952 0.933 21.720 1.00 -0.05 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 1.07 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 1.07 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 1.07 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 1.07 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 1.07 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.65 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.65 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.65 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.65 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.65 C +ATOM 524 CG LEU C 63 3.943 -0.749 11.715 1.00 1.65 C +ATOM 525 CD1 LEU C 63 5.241 -0.719 10.915 1.00 1.20 C +ATOM 526 CD2 LEU C 63 2.836 -1.436 10.922 1.00 1.20 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 1.06 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 1.06 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 1.06 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 1.06 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 1.06 C +ATOM 532 CG ARG C 64 6.466 -1.844 17.878 1.00 1.06 C +ATOM 533 CD ARG C 64 7.339 -1.389 19.040 1.00 0.81 C +ATOM 534 NE ARG C 64 6.919 -0.088 19.552 1.00 0.58 N +ATOM 535 CZ ARG C 64 7.339 1.083 19.081 1.00 0.11 C +ATOM 536 NH1 ARG C 64 8.202 1.139 18.073 1.00 0.11 N +ATOM 537 NH2 ARG C 64 6.892 2.208 19.621 1.00 0.11 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.21 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.21 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.21 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.21 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.78 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.78 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.78 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.78 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.78 C +ATOM 547 CG TYR C 66 -0.611 -4.168 13.515 1.00 1.78 C +ATOM 548 CD1 TYR C 66 -1.870 -3.969 14.075 1.00 0.64 C +ATOM 549 CD2 TYR C 66 -0.239 -3.377 12.434 1.00 0.64 C +ATOM 550 CE1 TYR C 66 -2.738 -3.006 13.570 1.00 0.64 C +ATOM 551 CE2 TYR C 66 -1.098 -2.411 11.920 1.00 0.64 C +ATOM 552 CZ TYR C 66 -2.343 -2.233 12.494 1.00 0.64 C +ATOM 553 OH TYR C 66 -3.198 -1.278 11.990 1.00 0.64 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.39 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.39 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.39 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.39 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.39 C +ATOM 559 CG LYS C 67 5.004 -7.109 16.934 1.00 0.39 C +ATOM 560 CD LYS C 67 6.289 -6.945 17.735 1.00 0.52 C +ATOM 561 CE LYS C 67 7.416 -6.387 16.876 1.00 0.40 C +ATOM 562 NZ LYS C 67 8.691 -6.266 17.645 1.00 0.55 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.29 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.29 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.29 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.29 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.29 C +ATOM 568 CG LYS C 68 -1.319 -8.691 21.806 1.00 -0.29 C +ATOM 569 CD LYS C 68 -1.793 -7.702 22.863 1.00 0.15 C +ATOM 570 CE LYS C 68 -2.605 -8.391 23.951 1.00 0.24 C +ATOM 571 NZ LYS C 68 -3.058 -7.427 24.999 1.00 0.37 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.02 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.02 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.02 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.02 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.02 C +ATOM 577 CG LYS C 69 -3.785 -6.797 17.444 1.00 1.02 C +ATOM 578 CD LYS C 69 -4.350 -5.583 16.718 1.00 0.76 C +ATOM 579 CE LYS C 69 -4.863 -4.534 17.695 1.00 0.75 C +ATOM 580 NZ LYS C 69 -5.406 -3.336 16.988 1.00 0.45 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.54 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.54 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.54 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.54 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.54 C +ATOM 586 CG LYS C 70 -0.682 -13.280 16.545 1.00 0.54 C +ATOM 587 CD LYS C 70 -1.233 -14.683 16.768 1.00 -0.17 C +ATOM 588 CE LYS C 70 -0.810 -15.242 18.120 1.00 0.34 C +ATOM 589 NZ LYS C 70 -1.356 -16.613 18.348 1.00 0.29 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.44 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.44 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.44 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.44 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.44 C +ATOM 595 CG1 ILE C 71 -3.382 -8.037 12.587 1.00 1.44 C +ATOM 596 CG2 ILE C 71 -2.225 -7.267 10.479 1.00 1.44 C +ATOM 597 CD1 ILE C 71 -4.242 -6.786 12.698 1.00 1.17 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.57 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.57 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.57 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.57 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.57 C +ATOM 603 CG1 ILE C 72 1.674 -6.331 9.641 1.00 1.57 C +ATOM 604 CG2 ILE C 72 3.962 -6.140 10.693 1.00 1.57 C +ATOM 605 CD1 ILE C 72 1.665 -4.898 9.125 1.00 1.44 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.93 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.93 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.93 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.93 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.93 C +ATOM 611 CG GLU C 73 6.260 -11.245 11.872 1.00 0.93 C +ATOM 612 CD GLU C 73 6.422 -12.749 12.026 1.00 0.84 C +ATOM 613 OE1 GLU C 73 7.256 -13.188 12.850 1.00 -0.35 O +ATOM 614 OE2 GLU C 73 5.710 -13.493 11.315 1.00 -0.35 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.68 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.68 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.68 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.68 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.68 C +ATOM 620 OG1 THR C 74 8.875 -5.636 14.523 1.00 0.68 O +ATOM 621 CG2 THR C 74 11.085 -6.074 13.670 1.00 0.68 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.54 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.54 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.54 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.54 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.54 C +ATOM 627 CG1 VAL C 75 13.429 -9.700 8.962 1.00 1.54 C +ATOM 628 CG2 VAL C 75 10.978 -9.411 8.494 1.00 1.54 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.21 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.21 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.21 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.21 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.21 C +ATOM 634 CG LYS C 76 13.532 -10.553 15.366 1.00 0.21 C +ATOM 635 CD LYS C 76 13.771 -11.706 16.333 1.00 -0.13 C +ATOM 636 CE LYS C 76 12.563 -11.944 17.229 1.00 0.39 C +ATOM 637 NZ LYS C 76 12.795 -13.069 18.184 1.00 0.29 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.63 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.63 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.63 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.63 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.79 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.79 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.79 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.79 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.79 C +ATOM 647 CG LYS C 78 16.908 -7.993 8.271 1.00 0.79 C +ATOM 648 CD LYS C 78 17.991 -7.704 7.240 1.00 -0.06 C +ATOM 649 CE LYS C 78 18.844 -8.935 6.964 1.00 0.59 C +ATOM 650 NZ LYS C 78 19.906 -8.658 5.951 1.00 0.09 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.62 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.62 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.62 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.62 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.62 C +ATOM 656 CG PRO C 79 18.397 -1.829 10.071 1.00 1.62 C +ATOM 657 CD PRO C 79 18.293 -3.284 9.715 1.00 1.57 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.41 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.41 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.41 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.41 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.41 C +ATOM 663 CG TYR C 80 13.790 1.237 7.980 1.00 1.41 C +ATOM 664 CD1 TYR C 80 13.148 2.158 8.805 1.00 1.26 C +ATOM 665 CD2 TYR C 80 15.138 1.432 7.701 1.00 1.26 C +ATOM 666 CE1 TYR C 80 13.832 3.247 9.336 1.00 1.26 C +ATOM 667 CE2 TYR C 80 15.832 2.517 8.226 1.00 1.26 C +ATOM 668 CZ TYR C 80 15.172 3.417 9.042 1.00 1.26 C +ATOM 669 OH TYR C 80 15.854 4.493 9.565 1.00 1.26 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.21 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.21 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.21 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.21 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.21 C +ATOM 675 CG GLU C 81 12.391 -6.498 5.967 1.00 -0.21 C +ATOM 676 CD GLU C 81 13.516 -7.404 5.494 1.00 0.06 C +ATOM 677 OE1 GLU C 81 13.270 -8.277 4.632 1.00 -0.26 O +ATOM 678 OE2 GLU C 81 14.653 -7.240 5.991 1.00 -0.26 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 684 CG TYR C 82 7.844 -4.017 9.905 1.00 1.67 C +ATOM 685 CD1 TYR C 82 7.734 -4.113 11.291 1.00 1.37 C +ATOM 686 CD2 TYR C 82 8.397 -2.860 9.368 1.00 1.37 C +ATOM 687 CE1 TYR C 82 8.164 -3.081 12.119 1.00 1.37 C +ATOM 688 CE2 TYR C 82 8.830 -1.822 10.186 1.00 1.37 C +ATOM 689 CZ TYR C 82 8.710 -1.942 11.559 1.00 1.37 C +ATOM 690 OH TYR C 82 9.137 -0.918 12.374 1.00 1.37 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.10 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.10 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.10 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.10 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.10 C +ATOM 696 CG LYS C 83 6.539 -11.644 7.309 1.00 1.10 C +ATOM 697 CD LYS C 83 7.322 -12.903 7.660 1.00 1.03 C +ATOM 698 CE LYS C 83 6.661 -14.151 7.090 1.00 0.90 C +ATOM 699 NZ LYS C 83 7.361 -15.396 7.525 1.00 0.45 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.161 -8.152 5.946 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.089 -7.824 6.765 1.00 0.98 C +ATOM 707 CD2 PHE C 84 1.634 -7.201 5.051 1.00 0.98 C +ATOM 708 CE1 PHE C 84 -0.504 -6.565 6.694 1.00 0.98 C +ATOM 709 CE2 PHE C 84 1.047 -5.942 4.974 1.00 0.98 C +ATOM 710 CZ PHE C 84 -0.023 -5.626 5.796 1.00 0.98 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.62 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.62 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.62 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.62 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.62 C +ATOM 716 CG1 VAL C 85 1.062 -14.159 11.344 1.00 1.62 C +ATOM 717 CG2 VAL C 85 1.851 -11.821 11.813 1.00 1.62 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.47 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.47 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.47 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.47 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.47 C +ATOM 723 CG ASN C 86 -1.132 -16.044 8.643 1.00 0.47 C +ATOM 724 OD1 ASN C 86 -0.428 -16.977 8.248 1.00 0.21 O +ATOM 725 ND2 ASN C 86 -1.493 -15.909 9.913 1.00 0.21 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.25 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.25 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.25 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.25 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.25 C +ATOM 731 CG TYR C 87 0.354 -10.903 1.818 1.00 1.25 C +ATOM 732 CD1 TYR C 87 0.850 -11.536 0.681 1.00 1.05 C +ATOM 733 CD2 TYR C 87 -0.378 -9.732 1.653 1.00 1.05 C +ATOM 734 CE1 TYR C 87 0.624 -11.015 -0.589 1.00 1.05 C +ATOM 735 CE2 TYR C 87 -0.610 -9.202 0.388 1.00 1.05 C +ATOM 736 CZ TYR C 87 -0.106 -9.850 -0.725 1.00 1.05 C +ATOM 737 OH TYR C 87 -0.332 -9.329 -1.980 1.00 1.05 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.09 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.09 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.09 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.09 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.09 C +ATOM 743 CG PRO C 88 -2.754 -14.301 -0.302 1.00 2.09 C +ATOM 744 CD PRO C 88 -1.589 -14.911 0.423 1.00 1.99 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.10 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.10 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.10 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.10 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.10 C +ATOM 750 CG GLU C 89 -4.067 -16.983 4.768 1.00 -0.10 C +ATOM 751 CD GLU C 89 -5.187 -17.755 4.088 1.00 0.03 C +ATOM 752 OE1 GLU C 89 -6.283 -17.882 4.679 1.00 -0.26 O +ATOM 753 OE2 GLU C 89 -4.966 -18.237 2.954 1.00 -0.26 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.61 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.61 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.61 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.61 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.61 C +ATOM 759 CG HIS C 90 -4.021 -9.551 5.157 1.00 0.61 C +ATOM 760 ND1 HIS C 90 -3.099 -10.124 4.308 1.00 0.03 N +ATOM 761 CD2 HIS C 90 -4.032 -8.228 4.867 1.00 0.03 C +ATOM 762 CE1 HIS C 90 -2.574 -9.185 3.538 1.00 0.03 C +ATOM 763 NE2 HIS C 90 -3.123 -8.026 3.857 1.00 0.03 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.94 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.94 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.94 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.94 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.94 C +ATOM 769 CG HIS C 91 -5.373 -9.035 1.178 1.00 0.94 C +ATOM 770 ND1 HIS C 91 -4.158 -9.047 0.528 1.00 -0.95 N +ATOM 771 CD2 HIS C 91 -5.366 -7.942 1.976 1.00 -0.95 C +ATOM 772 CE1 HIS C 91 -3.446 -8.003 0.919 1.00 -0.95 C +ATOM 773 NE2 HIS C 91 -4.156 -7.316 1.797 1.00 -0.95 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.57 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.57 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.57 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.57 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.57 C +ATOM 779 CG HIS C 92 -8.545 -15.166 1.643 1.00 0.57 C +ATOM 780 ND1 HIS C 92 -8.666 -15.959 2.764 1.00 -0.09 N +ATOM 781 CD2 HIS C 92 -7.269 -15.308 1.214 1.00 -0.09 C +ATOM 782 CE1 HIS C 92 -7.510 -16.555 3.001 1.00 -0.09 C +ATOM 783 NE2 HIS C 92 -6.645 -16.176 2.075 1.00 -0.09 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.28 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.28 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.28 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.28 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.28 C +ATOM 789 CG HIS C 93 -10.925 -10.567 6.393 1.00 -0.28 C +ATOM 790 ND1 HIS C 93 -10.148 -11.023 7.436 1.00 -0.38 N +ATOM 791 CD2 HIS C 93 -10.371 -9.399 5.990 1.00 -0.38 C +ATOM 792 CE1 HIS C 93 -9.165 -10.165 7.653 1.00 -0.38 C +ATOM 793 NE2 HIS C 93 -9.278 -9.171 6.789 1.00 -0.38 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_default/seqs/1BC8.fa b/outputs/sc_default/seqs/1BC8.fa new file mode 100644 index 0000000..e600ea3 --- /dev/null +++ b/outputs/sc_default/seqs/1BC8.fa @@ -0,0 +1,4 @@ +>1BC8, T=0.1, seed=111, num_res=93, num_ligand_res=41, use_ligand_context=True, ligand_cutoff_distance=8.0, batch_size=1, number_of_batches=1, model_path=./model_params/ligandmpnn_v_32_010_25.pt +MDSAITLWQFLLQLLQKPQNKHMICWTSNDGQFKLLQAEEVARLWGIRKNKPNMNYDKLSRALRYYYVKNIIKKVNGQKFVYKFVSYPEILNM +>1BC8, id=1, T=0.1, seed=111, overall_confidence=0.4764, ligand_confidence=0.5422, seq_rec=0.4731 +SRSPISLHEFIDELLSDPKYAHIIRWTSDDGRFRLVKPEEVAKLWGEEKGKPKMNWKNMHKALRGYKKKKIIETVKGKPYEYKFVNYPEHHHH \ No newline at end of file diff --git a/outputs/sc_default_fast/backbones/1BC8_1.pdb b/outputs/sc_default_fast/backbones/1BC8_1.pdb new file mode 100644 index 0000000..3ef9304 --- /dev/null +++ b/outputs/sc_default_fast/backbones/1BC8_1.pdb @@ -0,0 +1,782 @@ +REMARK AtomMap (Selection '(backbone) and ...occupancy > 0))') + (Selection '(not protein an...(occupancy > 0)') +ATOM 1 N SER C 1 -14.358 13.416 9.007 1.00 0.11 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 0.11 C +ATOM 3 C SER C 1 -13.362 12.270 7.055 1.00 0.11 C +ATOM 4 O SER C 1 -13.026 12.659 5.930 1.00 0.11 O +ATOM 5 N ARG C 2 -12.633 11.425 7.779 1.00 0.11 N +ATOM 6 CA ARG C 2 -11.368 10.876 7.296 1.00 0.11 C +ATOM 7 C ARG C 2 -11.590 9.499 6.655 1.00 0.11 C +ATOM 8 O ARG C 2 -12.731 9.052 6.492 1.00 0.11 O +ATOM 9 N SER C 3 -10.499 8.834 6.284 1.00 0.72 N +ATOM 10 CA SER C 3 -10.591 7.502 5.691 1.00 0.72 C +ATOM 11 C SER C 3 -10.700 6.479 6.821 1.00 0.72 C +ATOM 12 O SER C 3 -9.978 6.570 7.826 1.00 0.72 O +ATOM 13 N PRO C 4 -11.609 5.518 6.662 1.00 0.18 N +ATOM 14 CA PRO C 4 -11.808 4.473 7.667 1.00 0.18 C +ATOM 15 C PRO C 4 -10.742 3.401 7.494 1.00 0.18 C +ATOM 16 O PRO C 4 -10.769 2.359 8.155 1.00 0.18 O +ATOM 17 N ILE C 5 -9.810 3.666 6.585 1.00 0.57 N +ATOM 18 CA ILE C 5 -8.735 2.739 6.294 1.00 0.57 C +ATOM 19 C ILE C 5 -7.933 2.403 7.549 1.00 0.57 C +ATOM 20 O ILE C 5 -7.698 3.252 8.412 1.00 0.57 O +ATOM 21 N SER C 6 -7.537 1.141 7.630 1.00 0.31 N +ATOM 22 CA SER C 6 -6.743 0.612 8.726 1.00 0.31 C +ATOM 23 C SER C 6 -5.270 0.853 8.347 1.00 0.31 C +ATOM 24 O SER C 6 -4.983 1.093 7.175 1.00 0.31 O +ATOM 25 N LEU C 7 -4.339 0.805 9.302 1.00 0.47 N +ATOM 26 CA LEU C 7 -2.934 1.042 8.934 1.00 0.47 C +ATOM 27 C LEU C 7 -2.346 -0.105 8.111 1.00 0.47 C +ATOM 28 O LEU C 7 -1.597 0.127 7.163 1.00 0.47 O +ATOM 29 N HIS C 8 -2.672 -1.342 8.456 1.00 0.40 N +ATOM 30 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.40 C +ATOM 31 C HIS C 8 -2.766 -2.496 6.303 1.00 0.40 C +ATOM 32 O HIS C 8 -2.176 -3.028 5.373 1.00 0.40 O +ATOM 33 N GLU C 9 -3.956 -1.915 6.159 1.00 0.37 N +ATOM 34 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.37 C +ATOM 35 C GLU C 9 -4.031 -0.811 3.997 1.00 0.37 C +ATOM 36 O GLU C 9 -3.926 -0.942 2.779 1.00 0.37 O +ATOM 37 N PHE C 10 -3.644 0.277 4.654 1.00 0.92 N +ATOM 38 CA PHE C 10 -3.032 1.420 4.001 1.00 0.92 C +ATOM 39 C PHE C 10 -1.670 1.009 3.451 1.00 0.92 C +ATOM 40 O PHE C 10 -1.290 1.417 2.357 1.00 0.92 O +ATOM 41 N ILE C 11 -0.944 0.193 4.211 1.00 0.45 N +ATOM 42 CA ILE C 11 0.369 -0.277 3.776 1.00 0.45 C +ATOM 43 C ILE C 11 0.181 -1.185 2.575 1.00 0.45 C +ATOM 44 O ILE C 11 0.926 -1.104 1.598 1.00 0.45 O +ATOM 45 N ASP C 12 -0.833 -2.043 2.660 1.00 0.30 N +ATOM 46 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.30 C +ATOM 47 C ASP C 12 -1.523 -2.162 0.331 1.00 0.30 C +ATOM 48 O ASP C 12 -1.217 -2.566 -0.785 1.00 0.30 O +ATOM 49 N GLU C 13 -2.155 -1.015 0.517 1.00 0.14 N +ATOM 50 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.14 C +ATOM 51 C GLU C 13 -1.292 0.389 -1.324 1.00 0.14 C +ATOM 52 O GLU C 13 -1.210 0.358 -2.554 1.00 0.14 O +ATOM 53 N LEU C 14 -0.335 0.897 -0.549 1.00 0.91 N +ATOM 54 CA LEU C 14 0.901 1.459 -1.108 1.00 0.91 C +ATOM 55 C LEU C 14 1.700 0.372 -1.809 1.00 0.91 C +ATOM 56 O LEU C 14 2.312 0.602 -2.858 1.00 0.91 O +ATOM 57 N LEU C 15 1.689 -0.816 -1.217 1.00 0.92 N +ATOM 58 CA LEU C 15 2.410 -1.956 -1.759 1.00 0.92 C +ATOM 59 C LEU C 15 1.807 -2.461 -3.092 1.00 0.92 C +ATOM 60 O LEU C 15 2.419 -3.262 -3.791 1.00 0.92 O +ATOM 61 N SER C 16 0.615 -1.991 -3.438 1.00 0.40 N +ATOM 62 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.40 C +ATOM 63 C SER C 16 0.300 -1.509 -5.867 1.00 0.40 C +ATOM 64 O SER C 16 0.163 -1.903 -7.024 1.00 0.40 O +ATOM 65 N ASP C 17 0.766 -0.300 -5.581 1.00 0.30 N +ATOM 66 CA ASP C 17 1.094 0.654 -6.628 1.00 0.30 C +ATOM 67 C ASP C 17 2.595 0.875 -6.823 1.00 0.30 C +ATOM 68 O ASP C 17 3.308 1.257 -5.893 1.00 0.30 O +ATOM 69 N PRO C 18 3.088 0.651 -8.056 1.00 0.52 N +ATOM 70 CA PRO C 18 4.506 0.820 -8.397 1.00 0.52 C +ATOM 71 C PRO C 18 5.018 2.202 -8.032 1.00 0.52 C +ATOM 72 O PRO C 18 6.188 2.374 -7.705 1.00 0.52 O +ATOM 73 N LYS C 19 4.128 3.184 -8.093 1.00 0.27 N +ATOM 74 CA LYS C 19 4.476 4.559 -7.780 1.00 0.27 C +ATOM 75 C LYS C 19 5.068 4.718 -6.385 1.00 0.27 C +ATOM 76 O LYS C 19 5.790 5.683 -6.128 1.00 0.27 O +ATOM 77 N TYR C 20 4.756 3.785 -5.489 1.00 0.60 N +ATOM 78 CA TYR C 20 5.246 3.857 -4.110 1.00 0.60 C +ATOM 79 C TYR C 20 6.346 2.871 -3.777 1.00 0.60 C +ATOM 80 O TYR C 20 6.733 2.745 -2.610 1.00 0.60 O +ATOM 81 N ALA C 21 6.839 2.163 -4.791 1.00 0.17 N +ATOM 82 CA ALA C 21 7.899 1.180 -4.591 1.00 0.17 C +ATOM 83 C ALA C 21 9.150 1.832 -4.004 1.00 0.17 C +ATOM 84 O ALA C 21 9.897 1.197 -3.257 1.00 0.17 O +ATOM 85 N HIS C 22 9.378 3.098 -4.334 1.00 0.20 N +ATOM 86 CA HIS C 22 10.550 3.795 -3.815 1.00 0.20 C +ATOM 87 C HIS C 22 10.450 4.075 -2.319 1.00 0.20 C +ATOM 88 O HIS C 22 11.466 4.326 -1.680 1.00 0.20 O +ATOM 89 N ILE C 23 9.241 4.039 -1.756 1.00 0.48 N +ATOM 90 CA ILE C 23 9.090 4.302 -0.325 1.00 0.48 C +ATOM 91 C ILE C 23 8.722 3.068 0.499 1.00 0.48 C +ATOM 92 O ILE C 23 8.972 3.021 1.713 1.00 0.48 O +ATOM 93 N ILE C 24 8.132 2.075 -0.158 1.00 0.68 N +ATOM 94 CA ILE C 24 7.755 0.821 0.492 1.00 0.68 C +ATOM 95 C ILE C 24 7.678 -0.280 -0.570 1.00 0.68 C +ATOM 96 O ILE C 24 6.964 -0.156 -1.564 1.00 0.68 O +ATOM 97 N ARG C 25 8.434 -1.354 -0.367 1.00 0.19 N +ATOM 98 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.19 C +ATOM 99 C ARG C 25 8.447 -3.820 -0.703 1.00 0.19 C +ATOM 100 O ARG C 25 8.791 -3.980 0.470 1.00 0.19 O +ATOM 101 N TRP C 26 8.031 -4.821 -1.474 1.00 0.87 N +ATOM 102 CA TRP C 26 8.006 -6.191 -0.972 1.00 0.87 C +ATOM 103 C TRP C 26 9.446 -6.677 -1.057 1.00 0.87 C +ATOM 104 O TRP C 26 10.159 -6.364 -2.021 1.00 0.87 O +ATOM 105 N THR C 27 9.876 -7.430 -0.052 1.00 0.63 N +ATOM 106 CA THR C 27 11.232 -7.957 -0.026 1.00 0.63 C +ATOM 107 C THR C 27 11.215 -9.474 -0.020 1.00 0.63 C +ATOM 108 O THR C 27 12.252 -10.122 0.112 1.00 0.63 O +ATOM 109 N SER C 28 10.022 -10.040 -0.159 1.00 0.73 N +ATOM 110 CA SER C 28 9.868 -11.486 -0.203 1.00 0.73 C +ATOM 111 C SER C 28 8.556 -11.828 -0.896 1.00 0.73 C +ATOM 112 O SER C 28 7.742 -10.939 -1.162 1.00 0.73 O +ATOM 113 N ASP C 29 8.365 -13.114 -1.195 1.00 0.25 N +ATOM 114 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.25 C +ATOM 115 C ASP C 29 6.224 -14.245 -0.796 1.00 0.25 C +ATOM 116 O ASP C 29 5.378 -15.085 -1.139 1.00 0.25 O +ATOM 117 N ASP C 30 6.406 -13.875 0.475 1.00 0.36 N +ATOM 118 CA ASP C 30 5.564 -14.422 1.534 1.00 0.36 C +ATOM 119 C ASP C 30 5.128 -13.409 2.596 1.00 0.36 C +ATOM 120 O ASP C 30 4.908 -13.765 3.757 1.00 0.36 O +ATOM 121 N GLY C 31 5.001 -12.145 2.190 1.00 0.93 N +ATOM 122 CA GLY C 31 4.542 -11.109 3.104 1.00 0.93 C +ATOM 123 C GLY C 31 5.525 -10.097 3.664 1.00 0.93 C +ATOM 124 O GLY C 31 5.108 -9.128 4.297 1.00 0.93 O +ATOM 125 N ARG C 32 6.816 -10.309 3.436 1.00 0.73 N +ATOM 126 CA ARG C 32 7.860 -9.414 3.937 1.00 0.73 C +ATOM 127 C ARG C 32 7.968 -8.122 3.119 1.00 0.73 C +ATOM 128 O ARG C 32 7.941 -8.145 1.888 1.00 0.73 O +ATOM 129 N PHE C 33 8.091 -6.992 3.803 1.00 0.92 N +ATOM 130 CA PHE C 33 8.195 -5.713 3.119 1.00 0.92 C +ATOM 131 C PHE C 33 9.123 -4.791 3.883 1.00 0.92 C +ATOM 132 O PHE C 33 9.396 -5.025 5.056 1.00 0.92 O +ATOM 133 N ARG C 34 9.606 -3.748 3.211 1.00 0.45 N +ATOM 134 CA ARG C 34 10.522 -2.791 3.819 1.00 0.45 C +ATOM 135 C ARG C 34 10.136 -1.342 3.532 1.00 0.45 C +ATOM 136 O ARG C 34 9.821 -0.972 2.391 1.00 0.45 O +ATOM 137 N LEU C 35 10.147 -0.527 4.587 1.00 0.67 N +ATOM 138 CA LEU C 35 9.837 0.890 4.475 1.00 0.67 C +ATOM 139 C LEU C 35 11.118 1.607 4.045 1.00 0.67 C +ATOM 140 O LEU C 35 11.896 2.086 4.884 1.00 0.67 O +ATOM 141 N VAL C 36 11.337 1.666 2.731 1.00 0.68 N +ATOM 142 CA VAL C 36 12.523 2.307 2.177 1.00 0.68 C +ATOM 143 C VAL C 36 12.591 3.754 2.608 1.00 0.68 C +ATOM 144 O VAL C 36 13.658 4.253 2.933 1.00 0.68 O +ATOM 145 N LYS C 37 11.441 4.422 2.595 1.00 0.23 N +ATOM 146 CA LYS C 37 11.324 5.820 2.996 1.00 0.23 C +ATOM 147 C LYS C 37 10.264 5.872 4.111 1.00 0.23 C +ATOM 148 O LYS C 37 9.114 6.265 3.882 1.00 0.23 O +ATOM 149 N PRO C 38 10.682 5.474 5.314 1.00 0.91 N +ATOM 150 CA PRO C 38 9.828 5.395 6.496 1.00 0.91 C +ATOM 151 C PRO C 38 9.088 6.667 6.895 1.00 0.91 C +ATOM 152 O PRO C 38 7.893 6.616 7.199 1.00 0.91 O +ATOM 153 N GLU C 39 9.785 7.801 6.900 1.00 0.57 N +ATOM 154 CA GLU C 39 9.163 9.073 7.247 1.00 0.57 C +ATOM 155 C GLU C 39 8.218 9.536 6.129 1.00 0.57 C +ATOM 156 O GLU C 39 7.218 10.212 6.385 1.00 0.57 O +ATOM 157 N GLU C 40 8.537 9.187 4.883 1.00 0.34 N +ATOM 158 CA GLU C 40 7.668 9.576 3.785 1.00 0.34 C +ATOM 159 C GLU C 40 6.354 8.786 3.881 1.00 0.34 C +ATOM 160 O GLU C 40 5.276 9.342 3.668 1.00 0.34 O +ATOM 161 N VAL C 41 6.441 7.498 4.213 1.00 0.88 N +ATOM 162 CA VAL C 41 5.245 6.659 4.362 1.00 0.88 C +ATOM 163 C VAL C 41 4.414 7.203 5.534 1.00 0.88 C +ATOM 164 O VAL C 41 3.185 7.242 5.464 1.00 0.88 O +ATOM 165 N ALA C 42 5.091 7.633 6.602 1.00 0.89 N +ATOM 166 CA ALA C 42 4.412 8.161 7.792 1.00 0.89 C +ATOM 167 C ALA C 42 3.652 9.457 7.514 1.00 0.89 C +ATOM 168 O ALA C 42 2.543 9.671 8.025 1.00 0.89 O +ATOM 169 N LYS C 43 4.250 10.330 6.715 1.00 0.25 N +ATOM 170 CA LYS C 43 3.610 11.592 6.367 1.00 0.25 C +ATOM 171 C LYS C 43 2.358 11.292 5.542 1.00 0.25 C +ATOM 172 O LYS C 43 1.308 11.923 5.724 1.00 0.25 O +ATOM 173 N LEU C 44 2.468 10.309 4.653 1.00 0.54 N +ATOM 174 CA LEU C 44 1.354 9.894 3.790 1.00 0.54 C +ATOM 175 C LEU C 44 0.209 9.334 4.630 1.00 0.54 C +ATOM 176 O LEU C 44 -0.964 9.530 4.322 1.00 0.54 O +ATOM 177 N TRP C 45 0.569 8.623 5.692 1.00 0.92 N +ATOM 178 CA TRP C 45 -0.403 8.025 6.606 1.00 0.92 C +ATOM 179 C TRP C 45 -1.100 9.140 7.400 1.00 0.92 C +ATOM 180 O TRP C 45 -2.317 9.114 7.613 1.00 0.92 O +ATOM 181 N GLY C 46 -0.324 10.133 7.818 1.00 0.93 N +ATOM 182 CA GLY C 46 -0.893 11.245 8.559 1.00 0.93 C +ATOM 183 C GLY C 46 -1.851 12.069 7.706 1.00 0.93 C +ATOM 184 O GLY C 46 -2.833 12.613 8.213 1.00 0.93 O +ATOM 185 N GLU C 47 -1.563 12.179 6.411 1.00 0.27 N +ATOM 186 CA GLU C 47 -2.429 12.931 5.512 1.00 0.27 C +ATOM 187 C GLU C 47 -3.747 12.161 5.392 1.00 0.27 C +ATOM 188 O GLU C 47 -4.834 12.741 5.446 1.00 0.27 O +ATOM 189 N GLU C 48 -3.642 10.844 5.257 1.00 0.26 N +ATOM 190 CA GLU C 48 -4.813 9.987 5.133 1.00 0.26 C +ATOM 191 C GLU C 48 -5.712 10.021 6.381 1.00 0.26 C +ATOM 192 O GLU C 48 -6.934 10.081 6.273 1.00 0.26 O +ATOM 193 N LYS C 49 -5.100 9.988 7.562 1.00 0.55 N +ATOM 194 CA LYS C 49 -5.845 9.991 8.817 1.00 0.55 C +ATOM 195 C LYS C 49 -6.034 11.386 9.389 1.00 0.55 C +ATOM 196 O LYS C 49 -6.663 11.553 10.427 1.00 0.55 O +ATOM 197 N GLY C 50 -5.481 12.387 8.716 1.00 0.60 N +ATOM 198 CA GLY C 50 -5.598 13.761 9.178 1.00 0.60 C +ATOM 199 C GLY C 50 -4.805 14.041 10.468 1.00 0.60 C +ATOM 200 O GLY C 50 -5.278 14.755 11.353 1.00 0.60 O +ATOM 201 N LYS C 51 -3.605 13.471 10.567 1.00 0.52 N +ATOM 202 CA LYS C 51 -2.727 13.671 11.730 1.00 0.52 C +ATOM 203 C LYS C 51 -1.411 14.280 11.218 1.00 0.52 C +ATOM 204 O LYS C 51 -0.425 13.570 11.007 1.00 0.52 O +ATOM 205 N PRO C 52 -1.381 15.610 11.033 1.00 0.82 N +ATOM 206 CA PRO C 52 -0.212 16.345 10.537 1.00 0.82 C +ATOM 207 C PRO C 52 1.104 16.112 11.244 1.00 0.82 C +ATOM 208 O PRO C 52 2.155 16.373 10.672 1.00 0.82 O +ATOM 209 N LYS C 53 1.060 15.627 12.479 1.00 0.33 N +ATOM 210 CA LYS C 53 2.297 15.396 13.219 1.00 0.33 C +ATOM 211 C LYS C 53 2.729 13.937 13.211 1.00 0.33 C +ATOM 212 O LYS C 53 3.606 13.539 13.977 1.00 0.33 O +ATOM 213 N MET C 54 2.114 13.144 12.334 1.00 0.76 N +ATOM 214 CA MET C 54 2.438 11.727 12.221 1.00 0.76 C +ATOM 215 C MET C 54 3.869 11.546 11.720 1.00 0.76 C +ATOM 216 O MET C 54 4.325 12.263 10.824 1.00 0.76 O +ATOM 217 N ASN C 55 4.588 10.605 12.317 1.00 0.75 N +ATOM 218 CA ASN C 55 5.947 10.331 11.880 1.00 0.75 C +ATOM 219 C ASN C 55 6.185 8.840 12.036 1.00 0.75 C +ATOM 220 O ASN C 55 5.294 8.108 12.496 1.00 0.75 O +ATOM 221 N TRP C 56 7.368 8.378 11.644 1.00 0.31 N +ATOM 222 CA TRP C 56 7.657 6.957 11.734 1.00 0.31 C +ATOM 223 C TRP C 56 7.709 6.457 13.178 1.00 0.31 C +ATOM 224 O TRP C 56 7.413 5.294 13.448 1.00 0.31 O +ATOM 225 N LYS C 57 8.089 7.333 14.100 1.00 0.30 N +ATOM 226 CA LYS C 57 8.156 6.952 15.508 1.00 0.30 C +ATOM 227 C LYS C 57 6.808 6.390 15.949 1.00 0.30 C +ATOM 228 O LYS C 57 6.719 5.256 16.418 1.00 0.30 O +ATOM 229 N ASN C 58 5.761 7.191 15.778 1.00 0.70 N +ATOM 230 CA ASN C 58 4.413 6.796 16.162 1.00 0.70 C +ATOM 231 C ASN C 58 3.806 5.728 15.251 1.00 0.70 C +ATOM 232 O ASN C 58 3.042 4.896 15.714 1.00 0.70 O +ATOM 233 N MET C 59 4.131 5.745 13.959 1.00 0.42 N +ATOM 234 CA MET C 59 3.596 4.726 13.054 1.00 0.42 C +ATOM 235 C MET C 59 4.143 3.365 13.478 1.00 0.42 C +ATOM 236 O MET C 59 3.419 2.372 13.518 1.00 0.42 O +ATOM 237 N HIS C 60 5.430 3.329 13.806 1.00 0.34 N +ATOM 238 CA HIS C 60 6.062 2.097 14.238 1.00 0.34 C +ATOM 239 C HIS C 60 5.406 1.599 15.537 1.00 0.34 C +ATOM 240 O HIS C 60 5.298 0.392 15.756 1.00 0.34 O +ATOM 241 N LYS C 61 4.961 2.509 16.402 1.00 0.22 N +ATOM 242 CA LYS C 61 4.311 2.062 17.636 1.00 0.22 C +ATOM 243 C LYS C 61 3.026 1.323 17.282 1.00 0.22 C +ATOM 244 O LYS C 61 2.678 0.328 17.920 1.00 0.22 O +ATOM 245 N ALA C 62 2.321 1.818 16.262 1.00 0.71 N +ATOM 246 CA ALA C 62 1.086 1.187 15.794 1.00 0.71 C +ATOM 247 C ALA C 62 1.404 -0.187 15.209 1.00 0.71 C +ATOM 248 O ALA C 62 0.632 -1.138 15.361 1.00 0.71 O +ATOM 249 N LEU C 63 2.544 -0.301 14.529 1.00 0.58 N +ATOM 250 CA LEU C 63 2.934 -1.583 13.961 1.00 0.58 C +ATOM 251 C LEU C 63 3.232 -2.545 15.106 1.00 0.58 C +ATOM 252 O LEU C 63 2.899 -3.727 15.039 1.00 0.58 O +ATOM 253 N ARG C 64 3.853 -2.034 16.162 1.00 0.75 N +ATOM 254 CA ARG C 64 4.197 -2.873 17.304 1.00 0.75 C +ATOM 255 C ARG C 64 2.961 -3.443 17.983 1.00 0.75 C +ATOM 256 O ARG C 64 3.001 -4.522 18.564 1.00 0.75 O +ATOM 257 N GLY C 65 1.852 -2.726 17.888 1.00 0.33 N +ATOM 258 CA GLY C 65 0.602 -3.202 18.471 1.00 0.33 C +ATOM 259 C GLY C 65 0.064 -4.378 17.654 1.00 0.33 C +ATOM 260 O GLY C 65 -0.732 -5.179 18.144 1.00 0.33 O +ATOM 261 N TYR C 66 0.508 -4.485 16.405 1.00 0.75 N +ATOM 262 CA TYR C 66 0.065 -5.565 15.534 1.00 0.75 C +ATOM 263 C TYR C 66 0.768 -6.874 15.891 1.00 0.75 C +ATOM 264 O TYR C 66 0.320 -7.946 15.492 1.00 0.75 O +ATOM 265 N LYS C 67 1.871 -6.792 16.632 1.00 0.78 N +ATOM 266 CA LYS C 67 2.606 -7.999 17.015 1.00 0.78 C +ATOM 267 C LYS C 67 1.705 -8.898 17.852 1.00 0.78 C +ATOM 268 O LYS C 67 1.666 -10.115 17.673 1.00 0.78 O +ATOM 269 N LYS C 68 1.000 -8.272 18.785 1.00 0.52 N +ATOM 270 CA LYS C 68 0.084 -8.964 19.684 1.00 0.52 C +ATOM 271 C LYS C 68 -1.109 -9.530 18.910 1.00 0.52 C +ATOM 272 O LYS C 68 -1.571 -10.649 19.168 1.00 0.52 O +ATOM 273 N LYS C 69 -1.598 -8.736 17.962 1.00 0.58 N +ATOM 274 CA LYS C 69 -2.733 -9.109 17.137 1.00 0.58 C +ATOM 275 C LYS C 69 -2.364 -10.141 16.087 1.00 0.58 C +ATOM 276 O LYS C 69 -3.232 -10.741 15.458 1.00 0.58 O +ATOM 277 N LYS C 70 -1.071 -10.350 15.899 1.00 0.27 N +ATOM 278 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.27 C +ATOM 279 C LYS C 70 -0.943 -10.912 13.490 1.00 0.27 C +ATOM 280 O LYS C 70 -1.236 -11.763 12.661 1.00 0.27 O +ATOM 281 N ILE C 71 -0.916 -9.615 13.215 1.00 0.72 N +ATOM 282 CA ILE C 71 -1.207 -9.113 11.879 1.00 0.72 C +ATOM 283 C ILE C 71 0.127 -8.886 11.176 1.00 0.72 C +ATOM 284 O ILE C 71 0.306 -9.250 10.014 1.00 0.72 O +ATOM 285 N ILE C 72 1.058 -8.290 11.912 1.00 0.83 N +ATOM 286 CA ILE C 72 2.390 -7.989 11.409 1.00 0.83 C +ATOM 287 C ILE C 72 3.421 -8.258 12.508 1.00 0.83 C +ATOM 288 O ILE C 72 3.170 -8.020 13.692 1.00 0.83 O +ATOM 289 N GLU C 73 4.574 -8.777 12.103 1.00 0.18 N +ATOM 290 CA GLU C 73 5.657 -9.043 13.026 1.00 0.18 C +ATOM 291 C GLU C 73 6.886 -8.323 12.487 1.00 0.18 C +ATOM 292 O GLU C 73 6.925 -7.929 11.320 1.00 0.18 O +ATOM 293 N THR C 74 7.876 -8.120 13.343 1.00 0.61 N +ATOM 294 CA THR C 74 9.099 -7.454 12.934 1.00 0.61 C +ATOM 295 C THR C 74 10.081 -8.490 12.388 1.00 0.61 C +ATOM 296 O THR C 74 10.115 -9.625 12.870 1.00 0.61 O +ATOM 297 N VAL C 75 10.838 -8.128 11.350 1.00 0.87 N +ATOM 298 CA VAL C 75 11.859 -9.038 10.829 1.00 0.87 C +ATOM 299 C VAL C 75 13.081 -8.613 11.652 1.00 0.87 C +ATOM 300 O VAL C 75 13.637 -7.535 11.449 1.00 0.87 O +ATOM 301 N LYS C 76 13.467 -9.452 12.608 1.00 0.38 N +ATOM 302 CA LYS C 76 14.576 -9.143 13.503 1.00 0.38 C +ATOM 303 C LYS C 76 15.916 -8.827 12.830 1.00 0.38 C +ATOM 304 O LYS C 76 16.351 -9.525 11.908 1.00 0.38 O +ATOM 305 N GLY C 77 16.560 -7.762 13.306 1.00 0.30 N +ATOM 306 CA GLY C 77 17.860 -7.362 12.789 1.00 0.30 C +ATOM 307 C GLY C 77 17.910 -6.851 11.361 1.00 0.30 C +ATOM 308 O GLY C 77 18.944 -6.946 10.703 1.00 0.30 O +ATOM 309 N LYS C 78 16.796 -6.310 10.882 1.00 0.49 N +ATOM 310 CA LYS C 78 16.718 -5.771 9.526 1.00 0.49 C +ATOM 311 C LYS C 78 15.926 -4.480 9.563 1.00 0.49 C +ATOM 312 O LYS C 78 14.704 -4.496 9.476 1.00 0.49 O +ATOM 313 N PRO C 79 16.639 -3.367 9.695 1.00 0.27 N +ATOM 314 CA PRO C 79 16.029 -2.045 9.769 1.00 0.27 C +ATOM 315 C PRO C 79 14.916 -1.814 8.754 1.00 0.27 C +ATOM 316 O PRO C 79 15.066 -2.109 7.569 1.00 0.27 O +ATOM 317 N TYR C 80 13.795 -1.295 9.254 1.00 0.83 N +ATOM 318 CA TYR C 80 12.615 -0.972 8.454 1.00 0.83 C +ATOM 319 C TYR C 80 11.898 -2.143 7.774 1.00 0.83 C +ATOM 320 O TYR C 80 10.962 -1.936 6.998 1.00 0.83 O +ATOM 321 N GLU C 81 12.325 -3.367 8.079 1.00 0.41 N +ATOM 322 CA GLU C 81 11.723 -4.553 7.489 1.00 0.41 C +ATOM 323 C GLU C 81 10.730 -5.217 8.435 1.00 0.41 C +ATOM 324 O GLU C 81 11.028 -5.455 9.611 1.00 0.41 O +ATOM 325 N TYR C 82 9.552 -5.515 7.899 1.00 0.59 N +ATOM 326 CA TYR C 82 8.475 -6.140 8.649 1.00 0.59 C +ATOM 327 C TYR C 82 7.896 -7.264 7.810 1.00 0.59 C +ATOM 328 O TYR C 82 8.253 -7.438 6.647 1.00 0.59 O +ATOM 329 N LYS C 83 6.977 -8.016 8.397 1.00 0.42 N +ATOM 330 CA LYS C 83 6.372 -9.119 7.685 1.00 0.42 C +ATOM 331 C LYS C 83 4.920 -9.292 8.044 1.00 0.42 C +ATOM 332 O LYS C 83 4.553 -9.245 9.214 1.00 0.42 O +ATOM 333 N PHE C 84 4.089 -9.482 7.030 1.00 0.90 N +ATOM 334 CA PHE C 84 2.678 -9.712 7.264 1.00 0.90 C +ATOM 335 C PHE C 84 2.607 -11.164 7.727 1.00 0.90 C +ATOM 336 O PHE C 84 3.049 -12.067 7.017 1.00 0.90 O +ATOM 337 N VAL C 85 2.071 -11.388 8.925 1.00 0.74 N +ATOM 338 CA VAL C 85 1.985 -12.740 9.467 1.00 0.74 C +ATOM 339 C VAL C 85 1.360 -13.705 8.479 1.00 0.74 C +ATOM 340 O VAL C 85 1.939 -14.754 8.183 1.00 0.74 O +ATOM 341 N ASN C 86 0.183 -13.359 7.967 1.00 0.31 N +ATOM 342 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.31 C +ATOM 343 C ASN C 86 -1.010 -13.449 5.796 1.00 0.31 C +ATOM 344 O ASN C 86 -2.179 -13.051 5.728 1.00 0.31 O +ATOM 345 N TYR C 87 -0.102 -13.221 4.855 1.00 0.71 N +ATOM 346 CA TYR C 87 -0.418 -12.532 3.617 1.00 0.71 C +ATOM 347 C TYR C 87 -0.442 -13.663 2.600 1.00 0.71 C +ATOM 348 O TYR C 87 0.460 -14.490 2.588 1.00 0.71 O +ATOM 349 N PRO C 88 -1.474 -13.726 1.743 1.00 0.91 N +ATOM 350 CA PRO C 88 -2.643 -12.851 1.604 1.00 0.91 C +ATOM 351 C PRO C 88 -3.914 -13.295 2.337 1.00 0.91 C +ATOM 352 O PRO C 88 -5.005 -12.823 2.027 1.00 0.91 O +ATOM 353 N GLU C 89 -3.787 -14.208 3.290 1.00 0.78 N +ATOM 354 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.78 C +ATOM 355 C GLU C 89 -5.803 -13.534 4.586 1.00 0.78 C +ATOM 356 O GLU C 89 -7.038 -13.619 4.636 1.00 0.78 O +ATOM 357 N HIS C 90 -5.140 -12.452 4.982 1.00 0.30 N +ATOM 358 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.30 C +ATOM 359 C HIS C 90 -6.670 -10.532 4.491 1.00 0.30 C +ATOM 360 O HIS C 90 -7.395 -9.588 4.829 1.00 0.30 O +ATOM 361 N HIS C 91 -6.577 -10.948 3.228 1.00 0.87 N +ATOM 362 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.87 C +ATOM 363 C HIS C 91 -8.600 -11.055 1.730 1.00 0.87 C +ATOM 364 O HIS C 91 -9.434 -10.527 1.002 1.00 0.87 O +ATOM 365 N HIS C 92 -8.733 -12.301 2.167 1.00 0.71 N +ATOM 366 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.71 C +ATOM 367 C HIS C 92 -10.546 -13.404 3.247 1.00 0.71 C +ATOM 368 O HIS C 92 -10.434 -14.541 3.724 1.00 0.71 O +ATOM 369 N HIS C 93 -11.152 -12.402 3.878 1.00 0.46 N +ATOM 370 CA HIS C 93 -11.779 -12.611 5.167 1.00 0.46 C +ATOM 371 C HIS C 93 -13.050 -13.403 4.882 1.00 0.46 C +ATOM 372 O HIS C 93 -13.476 -14.188 5.762 1.00 0.46 O +ATOM 373 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 374 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 375 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 376 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 377 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 378 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 379 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 380 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 381 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 382 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 383 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 384 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 385 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 386 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 387 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 388 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 389 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 390 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 391 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 392 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 393 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 394 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 395 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 396 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 397 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 398 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 399 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 400 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 401 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 402 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 403 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 404 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 405 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 406 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 407 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 408 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 409 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 410 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 411 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 412 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 413 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 414 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 415 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 416 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 417 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 418 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 419 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 420 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 421 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 422 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 423 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 424 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 425 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 426 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 427 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 428 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 429 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 430 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 431 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 432 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 433 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 434 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 435 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 436 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 437 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 438 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 439 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 440 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 441 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 442 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 443 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 444 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 445 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 446 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 447 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 448 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 449 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 450 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 451 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 452 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 453 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 454 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 455 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 456 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 457 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 458 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 459 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 460 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 461 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 462 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 463 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 464 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 465 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 466 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 467 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 468 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 469 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 470 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 471 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 472 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 473 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 474 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 475 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 476 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 477 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 478 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 479 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 480 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 481 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 482 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 483 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 484 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 485 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 486 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 487 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 488 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 489 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 490 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 491 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 492 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 493 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 494 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 495 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 496 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 497 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 498 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 499 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 500 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 501 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 502 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 503 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 504 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 505 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 506 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 507 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 508 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 509 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 510 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 511 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 512 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 513 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 514 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 515 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 516 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 517 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 518 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 519 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 520 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 521 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 522 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 523 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 524 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 525 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 526 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 527 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 528 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 529 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 530 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 531 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 532 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 533 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 534 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 535 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 536 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 537 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 538 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 539 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 540 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 541 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 542 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 543 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 544 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 545 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 546 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 547 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 548 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 549 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 550 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 551 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 552 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 553 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 554 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 555 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 556 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 557 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 558 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 559 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 560 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 561 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 562 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 563 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 564 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 565 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 566 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 567 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 568 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 569 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 570 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 571 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 572 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 573 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 574 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 575 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 576 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +TER +ATOM 577 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 578 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 579 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 580 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 581 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 582 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 583 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 584 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 585 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 586 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 587 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 588 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 589 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 590 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 591 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 592 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 593 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 594 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 595 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 596 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 597 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 598 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 599 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 600 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 601 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 602 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 603 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 604 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 605 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 606 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 607 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 608 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 609 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 610 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 611 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 612 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 613 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 614 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 615 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 616 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 617 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 618 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 619 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 620 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 621 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 622 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 623 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 624 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 625 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 626 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 627 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 628 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 629 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 630 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 631 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 632 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 633 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 634 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 635 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 636 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 637 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 638 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 639 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 640 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 641 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 642 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 643 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 644 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 645 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 646 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 647 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 648 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 649 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 650 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 651 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 652 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 653 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 654 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 655 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 656 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 657 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 658 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 659 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 660 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 661 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 662 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 663 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 664 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 665 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 666 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 667 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 668 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 669 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 670 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 671 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 672 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 673 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 674 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 675 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 676 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 677 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 678 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 679 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 680 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 681 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 682 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 683 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 684 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 685 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 686 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 687 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 688 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 689 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 690 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 691 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 692 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 693 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 694 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 695 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 696 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 697 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 698 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 699 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 700 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 701 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 702 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 703 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 704 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 705 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 706 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 707 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 708 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 709 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 710 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 711 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 712 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 713 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 714 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 715 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 716 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 717 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 718 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 719 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 720 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 721 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 722 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 723 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 724 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 725 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 726 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 727 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 728 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 729 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 730 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 731 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 732 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 733 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 734 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 735 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 736 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 737 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 738 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 739 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 740 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 741 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 742 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 743 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 744 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 745 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 746 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 747 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 748 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 749 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 750 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 751 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 752 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 753 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 754 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 755 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 756 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 757 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 758 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 759 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 760 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 761 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 762 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 763 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 764 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 765 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 766 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 767 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 768 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 769 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 770 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 771 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 772 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 773 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 774 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 775 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 776 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +TER +HETATM 777 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 778 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_default_fast/seqs/1BC8.fa b/outputs/sc_default_fast/seqs/1BC8.fa new file mode 100644 index 0000000..e600ea3 --- /dev/null +++ b/outputs/sc_default_fast/seqs/1BC8.fa @@ -0,0 +1,4 @@ +>1BC8, T=0.1, seed=111, num_res=93, num_ligand_res=41, use_ligand_context=True, ligand_cutoff_distance=8.0, batch_size=1, number_of_batches=1, model_path=./model_params/ligandmpnn_v_32_010_25.pt +MDSAITLWQFLLQLLQKPQNKHMICWTSNDGQFKLLQAEEVARLWGIRKNKPNMNYDKLSRALRYYYVKNIIKKVNGQKFVYKFVSYPEILNM +>1BC8, id=1, T=0.1, seed=111, overall_confidence=0.4764, ligand_confidence=0.5422, seq_rec=0.4731 +SRSPISLHEFIDELLSDPKYAHIIRWTSDDGRFRLVKPEEVAKLWGEEKGKPKMNWKNMHKALRGYKKKKIIETVKGKPYEYKFVNYPEHHHH \ No newline at end of file diff --git a/outputs/sc_fixed_residues/backbones/1BC8_1.pdb b/outputs/sc_fixed_residues/backbones/1BC8_1.pdb new file mode 100644 index 0000000..1bd479b --- /dev/null +++ b/outputs/sc_fixed_residues/backbones/1BC8_1.pdb @@ -0,0 +1,782 @@ +REMARK AtomMap (Selection '(backbone) and ...occupancy > 0))') + (Selection '(not protein an...(occupancy > 0)') +ATOM 1 N PRO C 1 -14.358 13.416 9.007 1.00 0.11 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.11 C +ATOM 3 C PRO C 1 -13.362 12.270 7.055 1.00 0.11 C +ATOM 4 O PRO C 1 -13.026 12.659 5.930 1.00 0.11 O +ATOM 5 N ARG C 2 -12.633 11.425 7.779 1.00 0.14 N +ATOM 6 CA ARG C 2 -11.368 10.876 7.296 1.00 0.14 C +ATOM 7 C ARG C 2 -11.590 9.499 6.655 1.00 0.14 C +ATOM 8 O ARG C 2 -12.731 9.052 6.492 1.00 0.14 O +ATOM 9 N SER C 3 -10.499 8.834 6.284 1.00 0.69 N +ATOM 10 CA SER C 3 -10.591 7.502 5.691 1.00 0.69 C +ATOM 11 C SER C 3 -10.700 6.479 6.821 1.00 0.69 C +ATOM 12 O SER C 3 -9.978 6.570 7.826 1.00 0.69 O +ATOM 13 N PRO C 4 -11.609 5.518 6.662 1.00 0.28 N +ATOM 14 CA PRO C 4 -11.808 4.473 7.667 1.00 0.28 C +ATOM 15 C PRO C 4 -10.742 3.401 7.494 1.00 0.28 C +ATOM 16 O PRO C 4 -10.769 2.359 8.155 1.00 0.28 O +ATOM 17 N ILE C 5 -9.810 3.666 6.585 1.00 0.46 N +ATOM 18 CA ILE C 5 -8.735 2.739 6.294 1.00 0.46 C +ATOM 19 C ILE C 5 -7.933 2.403 7.549 1.00 0.46 C +ATOM 20 O ILE C 5 -7.698 3.252 8.412 1.00 0.46 O +ATOM 21 N THR C 6 -7.537 1.141 7.630 1.00 0.00 N +ATOM 22 CA THR C 6 -6.743 0.612 8.726 1.00 0.00 C +ATOM 23 C THR C 6 -5.270 0.853 8.347 1.00 0.00 C +ATOM 24 O THR C 6 -4.983 1.093 7.175 1.00 0.00 O +ATOM 25 N LEU C 7 -4.339 0.805 9.302 1.00 0.00 N +ATOM 26 CA LEU C 7 -2.934 1.042 8.934 1.00 0.00 C +ATOM 27 C LEU C 7 -2.346 -0.105 8.111 1.00 0.00 C +ATOM 28 O LEU C 7 -1.597 0.127 7.163 1.00 0.00 O +ATOM 29 N TRP C 8 -2.672 -1.342 8.456 1.00 0.00 N +ATOM 30 CA TRP C 8 -2.122 -2.445 7.691 1.00 0.00 C +ATOM 31 C TRP C 8 -2.766 -2.496 6.303 1.00 0.00 C +ATOM 32 O TRP C 8 -2.176 -3.028 5.373 1.00 0.00 O +ATOM 33 N GLN C 9 -3.956 -1.915 6.159 1.00 0.00 N +ATOM 34 CA GLN C 9 -4.644 -1.901 4.861 1.00 0.00 C +ATOM 35 C GLN C 9 -4.031 -0.811 3.997 1.00 0.00 C +ATOM 36 O GLN C 9 -3.926 -0.942 2.779 1.00 0.00 O +ATOM 37 N PHE C 10 -3.644 0.277 4.654 1.00 0.00 N +ATOM 38 CA PHE C 10 -3.032 1.420 4.001 1.00 0.00 C +ATOM 39 C PHE C 10 -1.670 1.009 3.451 1.00 0.00 C +ATOM 40 O PHE C 10 -1.290 1.417 2.357 1.00 0.00 O +ATOM 41 N LEU C 11 -0.944 0.193 4.211 1.00 0.00 N +ATOM 42 CA LEU C 11 0.369 -0.277 3.776 1.00 0.00 C +ATOM 43 C LEU C 11 0.181 -1.185 2.575 1.00 0.00 C +ATOM 44 O LEU C 11 0.926 -1.104 1.598 1.00 0.00 O +ATOM 45 N LEU C 12 -0.833 -2.043 2.660 1.00 0.00 N +ATOM 46 CA LEU C 12 -1.168 -2.966 1.583 1.00 0.00 C +ATOM 47 C LEU C 12 -1.523 -2.162 0.331 1.00 0.00 C +ATOM 48 O LEU C 12 -1.217 -2.566 -0.785 1.00 0.00 O +ATOM 49 N GLN C 13 -2.155 -1.015 0.517 1.00 0.00 N +ATOM 50 CA GLN C 13 -2.525 -0.179 -0.615 1.00 0.00 C +ATOM 51 C GLN C 13 -1.292 0.389 -1.324 1.00 0.00 C +ATOM 52 O GLN C 13 -1.210 0.358 -2.554 1.00 0.00 O +ATOM 53 N LEU C 14 -0.335 0.897 -0.549 1.00 0.00 N +ATOM 54 CA LEU C 14 0.901 1.459 -1.108 1.00 0.00 C +ATOM 55 C LEU C 14 1.700 0.372 -1.809 1.00 0.00 C +ATOM 56 O LEU C 14 2.312 0.602 -2.858 1.00 0.00 O +ATOM 57 N LEU C 15 1.689 -0.816 -1.217 1.00 0.00 N +ATOM 58 CA LEU C 15 2.410 -1.956 -1.759 1.00 0.00 C +ATOM 59 C LEU C 15 1.807 -2.461 -3.092 1.00 0.00 C +ATOM 60 O LEU C 15 2.419 -3.262 -3.791 1.00 0.00 O +ATOM 61 N SER C 16 0.615 -1.991 -3.438 1.00 0.39 N +ATOM 62 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.39 C +ATOM 63 C SER C 16 0.300 -1.509 -5.867 1.00 0.39 C +ATOM 64 O SER C 16 0.163 -1.903 -7.024 1.00 0.39 O +ATOM 65 N ASP C 17 0.766 -0.300 -5.581 1.00 0.37 N +ATOM 66 CA ASP C 17 1.094 0.654 -6.628 1.00 0.37 C +ATOM 67 C ASP C 17 2.595 0.875 -6.823 1.00 0.37 C +ATOM 68 O ASP C 17 3.308 1.257 -5.893 1.00 0.37 O +ATOM 69 N PRO C 18 3.088 0.651 -8.056 1.00 0.58 N +ATOM 70 CA PRO C 18 4.506 0.820 -8.397 1.00 0.58 C +ATOM 71 C PRO C 18 5.018 2.202 -8.032 1.00 0.58 C +ATOM 72 O PRO C 18 6.188 2.374 -7.705 1.00 0.58 O +ATOM 73 N ALA C 19 4.128 3.184 -8.093 1.00 0.23 N +ATOM 74 CA ALA C 19 4.476 4.559 -7.780 1.00 0.23 C +ATOM 75 C ALA C 19 5.068 4.718 -6.385 1.00 0.23 C +ATOM 76 O ALA C 19 5.790 5.683 -6.128 1.00 0.23 O +ATOM 77 N TYR C 20 4.756 3.785 -5.489 1.00 0.41 N +ATOM 78 CA TYR C 20 5.246 3.857 -4.110 1.00 0.41 C +ATOM 79 C TYR C 20 6.346 2.871 -3.777 1.00 0.41 C +ATOM 80 O TYR C 20 6.733 2.745 -2.610 1.00 0.41 O +ATOM 81 N ALA C 21 6.839 2.163 -4.791 1.00 0.20 N +ATOM 82 CA ALA C 21 7.899 1.180 -4.591 1.00 0.20 C +ATOM 83 C ALA C 21 9.150 1.832 -4.004 1.00 0.20 C +ATOM 84 O ALA C 21 9.897 1.197 -3.257 1.00 0.20 O +ATOM 85 N HIS C 22 9.378 3.098 -4.334 1.00 0.21 N +ATOM 86 CA HIS C 22 10.550 3.795 -3.815 1.00 0.21 C +ATOM 87 C HIS C 22 10.450 4.075 -2.319 1.00 0.21 C +ATOM 88 O HIS C 22 11.466 4.326 -1.680 1.00 0.21 O +ATOM 89 N ILE C 23 9.241 4.039 -1.756 1.00 0.35 N +ATOM 90 CA ILE C 23 9.090 4.302 -0.325 1.00 0.35 C +ATOM 91 C ILE C 23 8.722 3.068 0.499 1.00 0.35 C +ATOM 92 O ILE C 23 8.972 3.021 1.713 1.00 0.35 O +ATOM 93 N ILE C 24 8.132 2.075 -0.158 1.00 0.81 N +ATOM 94 CA ILE C 24 7.755 0.821 0.492 1.00 0.81 C +ATOM 95 C ILE C 24 7.678 -0.280 -0.570 1.00 0.81 C +ATOM 96 O ILE C 24 6.964 -0.156 -1.564 1.00 0.81 O +ATOM 97 N ARG C 25 8.434 -1.354 -0.367 1.00 0.21 N +ATOM 98 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.21 C +ATOM 99 C ARG C 25 8.447 -3.820 -0.703 1.00 0.21 C +ATOM 100 O ARG C 25 8.791 -3.980 0.470 1.00 0.21 O +ATOM 101 N TRP C 26 8.031 -4.821 -1.474 1.00 0.89 N +ATOM 102 CA TRP C 26 8.006 -6.191 -0.972 1.00 0.89 C +ATOM 103 C TRP C 26 9.446 -6.677 -1.057 1.00 0.89 C +ATOM 104 O TRP C 26 10.159 -6.364 -2.021 1.00 0.89 O +ATOM 105 N THR C 27 9.876 -7.430 -0.052 1.00 0.52 N +ATOM 106 CA THR C 27 11.232 -7.957 -0.026 1.00 0.52 C +ATOM 107 C THR C 27 11.215 -9.474 -0.020 1.00 0.52 C +ATOM 108 O THR C 27 12.252 -10.122 0.112 1.00 0.52 O +ATOM 109 N SER C 28 10.022 -10.040 -0.159 1.00 0.71 N +ATOM 110 CA SER C 28 9.868 -11.486 -0.203 1.00 0.71 C +ATOM 111 C SER C 28 8.556 -11.828 -0.896 1.00 0.71 C +ATOM 112 O SER C 28 7.742 -10.939 -1.162 1.00 0.71 O +ATOM 113 N ASP C 29 8.365 -13.114 -1.195 1.00 0.24 N +ATOM 114 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.24 C +ATOM 115 C ASP C 29 6.224 -14.245 -0.796 1.00 0.24 C +ATOM 116 O ASP C 29 5.378 -15.085 -1.139 1.00 0.24 O +ATOM 117 N ASP C 30 6.406 -13.875 0.475 1.00 0.36 N +ATOM 118 CA ASP C 30 5.564 -14.422 1.534 1.00 0.36 C +ATOM 119 C ASP C 30 5.128 -13.409 2.596 1.00 0.36 C +ATOM 120 O ASP C 30 4.908 -13.765 3.757 1.00 0.36 O +ATOM 121 N GLY C 31 5.001 -12.145 2.190 1.00 0.93 N +ATOM 122 CA GLY C 31 4.542 -11.109 3.104 1.00 0.93 C +ATOM 123 C GLY C 31 5.525 -10.097 3.664 1.00 0.93 C +ATOM 124 O GLY C 31 5.108 -9.128 4.297 1.00 0.93 O +ATOM 125 N ARG C 32 6.816 -10.309 3.436 1.00 0.31 N +ATOM 126 CA ARG C 32 7.860 -9.414 3.937 1.00 0.31 C +ATOM 127 C ARG C 32 7.968 -8.122 3.119 1.00 0.31 C +ATOM 128 O ARG C 32 7.941 -8.145 1.888 1.00 0.31 O +ATOM 129 N PHE C 33 8.091 -6.992 3.803 1.00 0.92 N +ATOM 130 CA PHE C 33 8.195 -5.713 3.119 1.00 0.92 C +ATOM 131 C PHE C 33 9.123 -4.791 3.883 1.00 0.92 C +ATOM 132 O PHE C 33 9.396 -5.025 5.056 1.00 0.92 O +ATOM 133 N GLN C 34 9.606 -3.748 3.211 1.00 0.55 N +ATOM 134 CA GLN C 34 10.522 -2.791 3.819 1.00 0.55 C +ATOM 135 C GLN C 34 10.136 -1.342 3.532 1.00 0.55 C +ATOM 136 O GLN C 34 9.821 -0.972 2.391 1.00 0.55 O +ATOM 137 N LEU C 35 10.147 -0.527 4.587 1.00 0.79 N +ATOM 138 CA LEU C 35 9.837 0.890 4.475 1.00 0.79 C +ATOM 139 C LEU C 35 11.118 1.607 4.045 1.00 0.79 C +ATOM 140 O LEU C 35 11.896 2.086 4.884 1.00 0.79 O +ATOM 141 N VAL C 36 11.337 1.666 2.731 1.00 0.68 N +ATOM 142 CA VAL C 36 12.523 2.307 2.177 1.00 0.68 C +ATOM 143 C VAL C 36 12.591 3.754 2.608 1.00 0.68 C +ATOM 144 O VAL C 36 13.658 4.253 2.933 1.00 0.68 O +ATOM 145 N GLN C 37 11.441 4.422 2.595 1.00 0.18 N +ATOM 146 CA GLN C 37 11.324 5.820 2.996 1.00 0.18 C +ATOM 147 C GLN C 37 10.264 5.872 4.111 1.00 0.18 C +ATOM 148 O GLN C 37 9.114 6.265 3.882 1.00 0.18 O +ATOM 149 N PRO C 38 10.682 5.474 5.314 1.00 0.91 N +ATOM 150 CA PRO C 38 9.828 5.395 6.496 1.00 0.91 C +ATOM 151 C PRO C 38 9.088 6.667 6.895 1.00 0.91 C +ATOM 152 O PRO C 38 7.893 6.616 7.199 1.00 0.91 O +ATOM 153 N GLU C 39 9.785 7.801 6.900 1.00 0.58 N +ATOM 154 CA GLU C 39 9.163 9.073 7.247 1.00 0.58 C +ATOM 155 C GLU C 39 8.218 9.536 6.129 1.00 0.58 C +ATOM 156 O GLU C 39 7.218 10.212 6.385 1.00 0.58 O +ATOM 157 N GLU C 40 8.537 9.187 4.883 1.00 0.41 N +ATOM 158 CA GLU C 40 7.668 9.576 3.785 1.00 0.41 C +ATOM 159 C GLU C 40 6.354 8.786 3.881 1.00 0.41 C +ATOM 160 O GLU C 40 5.276 9.342 3.668 1.00 0.41 O +ATOM 161 N VAL C 41 6.441 7.498 4.213 1.00 0.91 N +ATOM 162 CA VAL C 41 5.245 6.659 4.362 1.00 0.91 C +ATOM 163 C VAL C 41 4.414 7.203 5.534 1.00 0.91 C +ATOM 164 O VAL C 41 3.185 7.242 5.464 1.00 0.91 O +ATOM 165 N ALA C 42 5.091 7.633 6.602 1.00 0.88 N +ATOM 166 CA ALA C 42 4.412 8.161 7.792 1.00 0.88 C +ATOM 167 C ALA C 42 3.652 9.457 7.514 1.00 0.88 C +ATOM 168 O ALA C 42 2.543 9.671 8.025 1.00 0.88 O +ATOM 169 N ARG C 43 4.250 10.330 6.715 1.00 0.20 N +ATOM 170 CA ARG C 43 3.610 11.592 6.367 1.00 0.20 C +ATOM 171 C ARG C 43 2.358 11.292 5.542 1.00 0.20 C +ATOM 172 O ARG C 43 1.308 11.923 5.724 1.00 0.20 O +ATOM 173 N LEU C 44 2.468 10.309 4.653 1.00 0.56 N +ATOM 174 CA LEU C 44 1.354 9.894 3.790 1.00 0.56 C +ATOM 175 C LEU C 44 0.209 9.334 4.630 1.00 0.56 C +ATOM 176 O LEU C 44 -0.964 9.530 4.322 1.00 0.56 O +ATOM 177 N TRP C 45 0.569 8.623 5.692 1.00 0.92 N +ATOM 178 CA TRP C 45 -0.403 8.025 6.606 1.00 0.92 C +ATOM 179 C TRP C 45 -1.100 9.140 7.400 1.00 0.92 C +ATOM 180 O TRP C 45 -2.317 9.114 7.613 1.00 0.92 O +ATOM 181 N GLY C 46 -0.324 10.133 7.818 1.00 0.93 N +ATOM 182 CA GLY C 46 -0.893 11.245 8.559 1.00 0.93 C +ATOM 183 C GLY C 46 -1.851 12.069 7.706 1.00 0.93 C +ATOM 184 O GLY C 46 -2.833 12.613 8.213 1.00 0.93 O +ATOM 185 N GLU C 47 -1.563 12.179 6.411 1.00 0.28 N +ATOM 186 CA GLU C 47 -2.429 12.931 5.512 1.00 0.28 C +ATOM 187 C GLU C 47 -3.747 12.161 5.392 1.00 0.28 C +ATOM 188 O GLU C 47 -4.834 12.741 5.446 1.00 0.28 O +ATOM 189 N GLU C 48 -3.642 10.844 5.257 1.00 0.64 N +ATOM 190 CA GLU C 48 -4.813 9.987 5.133 1.00 0.64 C +ATOM 191 C GLU C 48 -5.712 10.021 6.381 1.00 0.64 C +ATOM 192 O GLU C 48 -6.934 10.081 6.273 1.00 0.64 O +ATOM 193 N LYS C 49 -5.100 9.988 7.562 1.00 0.40 N +ATOM 194 CA LYS C 49 -5.845 9.991 8.817 1.00 0.40 C +ATOM 195 C LYS C 49 -6.034 11.386 9.389 1.00 0.40 C +ATOM 196 O LYS C 49 -6.663 11.553 10.427 1.00 0.40 O +ATOM 197 N GLY C 50 -5.481 12.387 8.716 1.00 0.68 N +ATOM 198 CA GLY C 50 -5.598 13.761 9.178 1.00 0.68 C +ATOM 199 C GLY C 50 -4.805 14.041 10.468 1.00 0.68 C +ATOM 200 O GLY C 50 -5.278 14.755 11.353 1.00 0.68 O +ATOM 201 N LYS C 51 -3.605 13.471 10.567 1.00 0.39 N +ATOM 202 CA LYS C 51 -2.727 13.671 11.730 1.00 0.39 C +ATOM 203 C LYS C 51 -1.411 14.280 11.218 1.00 0.39 C +ATOM 204 O LYS C 51 -0.425 13.570 11.007 1.00 0.39 O +ATOM 205 N PRO C 52 -1.381 15.610 11.033 1.00 0.85 N +ATOM 206 CA PRO C 52 -0.212 16.345 10.537 1.00 0.85 C +ATOM 207 C PRO C 52 1.104 16.112 11.244 1.00 0.85 C +ATOM 208 O PRO C 52 2.155 16.373 10.672 1.00 0.85 O +ATOM 209 N LYS C 53 1.060 15.627 12.479 1.00 0.22 N +ATOM 210 CA LYS C 53 2.297 15.396 13.219 1.00 0.22 C +ATOM 211 C LYS C 53 2.729 13.937 13.211 1.00 0.22 C +ATOM 212 O LYS C 53 3.606 13.539 13.977 1.00 0.22 O +ATOM 213 N MET C 54 2.114 13.144 12.334 1.00 0.76 N +ATOM 214 CA MET C 54 2.438 11.727 12.221 1.00 0.76 C +ATOM 215 C MET C 54 3.869 11.546 11.720 1.00 0.76 C +ATOM 216 O MET C 54 4.325 12.263 10.824 1.00 0.76 O +ATOM 217 N ASN C 55 4.588 10.605 12.317 1.00 0.69 N +ATOM 218 CA ASN C 55 5.947 10.331 11.880 1.00 0.69 C +ATOM 219 C ASN C 55 6.185 8.840 12.036 1.00 0.69 C +ATOM 220 O ASN C 55 5.294 8.108 12.496 1.00 0.69 O +ATOM 221 N TRP C 56 7.368 8.378 11.644 1.00 0.31 N +ATOM 222 CA TRP C 56 7.657 6.957 11.734 1.00 0.31 C +ATOM 223 C TRP C 56 7.709 6.457 13.178 1.00 0.31 C +ATOM 224 O TRP C 56 7.413 5.294 13.448 1.00 0.31 O +ATOM 225 N LYS C 57 8.089 7.333 14.100 1.00 0.24 N +ATOM 226 CA LYS C 57 8.156 6.952 15.508 1.00 0.24 C +ATOM 227 C LYS C 57 6.808 6.390 15.949 1.00 0.24 C +ATOM 228 O LYS C 57 6.719 5.256 16.418 1.00 0.24 O +ATOM 229 N ASN C 58 5.761 7.191 15.778 1.00 0.70 N +ATOM 230 CA ASN C 58 4.413 6.796 16.162 1.00 0.70 C +ATOM 231 C ASN C 58 3.806 5.728 15.251 1.00 0.70 C +ATOM 232 O ASN C 58 3.042 4.896 15.714 1.00 0.70 O +ATOM 233 N MET C 59 4.131 5.745 13.959 1.00 0.43 N +ATOM 234 CA MET C 59 3.596 4.726 13.054 1.00 0.43 C +ATOM 235 C MET C 59 4.143 3.365 13.478 1.00 0.43 C +ATOM 236 O MET C 59 3.419 2.372 13.518 1.00 0.43 O +ATOM 237 N HIS C 60 5.430 3.329 13.806 1.00 0.37 N +ATOM 238 CA HIS C 60 6.062 2.097 14.238 1.00 0.37 C +ATOM 239 C HIS C 60 5.406 1.599 15.537 1.00 0.37 C +ATOM 240 O HIS C 60 5.298 0.392 15.756 1.00 0.37 O +ATOM 241 N ARG C 61 4.961 2.509 16.402 1.00 0.29 N +ATOM 242 CA ARG C 61 4.311 2.062 17.636 1.00 0.29 C +ATOM 243 C ARG C 61 3.026 1.323 17.282 1.00 0.29 C +ATOM 244 O ARG C 61 2.678 0.328 17.920 1.00 0.29 O +ATOM 245 N ALA C 62 2.321 1.818 16.262 1.00 0.71 N +ATOM 246 CA ALA C 62 1.086 1.187 15.794 1.00 0.71 C +ATOM 247 C ALA C 62 1.404 -0.187 15.209 1.00 0.71 C +ATOM 248 O ALA C 62 0.632 -1.138 15.361 1.00 0.71 O +ATOM 249 N LEU C 63 2.544 -0.301 14.529 1.00 0.59 N +ATOM 250 CA LEU C 63 2.934 -1.583 13.961 1.00 0.59 C +ATOM 251 C LEU C 63 3.232 -2.545 15.106 1.00 0.59 C +ATOM 252 O LEU C 63 2.899 -3.727 15.039 1.00 0.59 O +ATOM 253 N ARG C 64 3.853 -2.034 16.162 1.00 0.68 N +ATOM 254 CA ARG C 64 4.197 -2.873 17.304 1.00 0.68 C +ATOM 255 C ARG C 64 2.961 -3.443 17.983 1.00 0.68 C +ATOM 256 O ARG C 64 3.001 -4.522 18.564 1.00 0.68 O +ATOM 257 N GLY C 65 1.852 -2.726 17.888 1.00 0.34 N +ATOM 258 CA GLY C 65 0.602 -3.202 18.471 1.00 0.34 C +ATOM 259 C GLY C 65 0.064 -4.378 17.654 1.00 0.34 C +ATOM 260 O GLY C 65 -0.732 -5.179 18.144 1.00 0.34 O +ATOM 261 N TYR C 66 0.508 -4.485 16.405 1.00 0.75 N +ATOM 262 CA TYR C 66 0.065 -5.565 15.534 1.00 0.75 C +ATOM 263 C TYR C 66 0.768 -6.874 15.891 1.00 0.75 C +ATOM 264 O TYR C 66 0.320 -7.946 15.492 1.00 0.75 O +ATOM 265 N LYS C 67 1.871 -6.792 16.632 1.00 0.77 N +ATOM 266 CA LYS C 67 2.606 -7.999 17.015 1.00 0.77 C +ATOM 267 C LYS C 67 1.705 -8.898 17.852 1.00 0.77 C +ATOM 268 O LYS C 67 1.666 -10.115 17.673 1.00 0.77 O +ATOM 269 N LYS C 68 1.000 -8.272 18.785 1.00 0.49 N +ATOM 270 CA LYS C 68 0.084 -8.964 19.684 1.00 0.49 C +ATOM 271 C LYS C 68 -1.109 -9.530 18.910 1.00 0.49 C +ATOM 272 O LYS C 68 -1.571 -10.649 19.168 1.00 0.49 O +ATOM 273 N LYS C 69 -1.598 -8.736 17.962 1.00 0.57 N +ATOM 274 CA LYS C 69 -2.733 -9.109 17.137 1.00 0.57 C +ATOM 275 C LYS C 69 -2.364 -10.141 16.087 1.00 0.57 C +ATOM 276 O LYS C 69 -3.232 -10.741 15.458 1.00 0.57 O +ATOM 277 N GLY C 70 -1.071 -10.350 15.899 1.00 0.23 N +ATOM 278 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.23 C +ATOM 279 C GLY C 70 -0.943 -10.912 13.490 1.00 0.23 C +ATOM 280 O GLY C 70 -1.236 -11.763 12.661 1.00 0.23 O +ATOM 281 N ILE C 71 -0.916 -9.615 13.215 1.00 0.70 N +ATOM 282 CA ILE C 71 -1.207 -9.113 11.879 1.00 0.70 C +ATOM 283 C ILE C 71 0.127 -8.886 11.176 1.00 0.70 C +ATOM 284 O ILE C 71 0.306 -9.250 10.014 1.00 0.70 O +ATOM 285 N ILE C 72 1.058 -8.290 11.912 1.00 0.79 N +ATOM 286 CA ILE C 72 2.390 -7.989 11.409 1.00 0.79 C +ATOM 287 C ILE C 72 3.421 -8.258 12.508 1.00 0.79 C +ATOM 288 O ILE C 72 3.170 -8.020 13.692 1.00 0.79 O +ATOM 289 N GLU C 73 4.574 -8.777 12.103 1.00 0.18 N +ATOM 290 CA GLU C 73 5.657 -9.043 13.026 1.00 0.18 C +ATOM 291 C GLU C 73 6.886 -8.323 12.487 1.00 0.18 C +ATOM 292 O GLU C 73 6.925 -7.929 11.320 1.00 0.18 O +ATOM 293 N THR C 74 7.876 -8.120 13.343 1.00 0.61 N +ATOM 294 CA THR C 74 9.099 -7.454 12.934 1.00 0.61 C +ATOM 295 C THR C 74 10.081 -8.490 12.388 1.00 0.61 C +ATOM 296 O THR C 74 10.115 -9.625 12.870 1.00 0.61 O +ATOM 297 N VAL C 75 10.838 -8.128 11.350 1.00 0.87 N +ATOM 298 CA VAL C 75 11.859 -9.038 10.829 1.00 0.87 C +ATOM 299 C VAL C 75 13.081 -8.613 11.652 1.00 0.87 C +ATOM 300 O VAL C 75 13.637 -7.535 11.449 1.00 0.87 O +ATOM 301 N LYS C 76 13.467 -9.452 12.608 1.00 0.38 N +ATOM 302 CA LYS C 76 14.576 -9.143 13.503 1.00 0.38 C +ATOM 303 C LYS C 76 15.916 -8.827 12.830 1.00 0.38 C +ATOM 304 O LYS C 76 16.351 -9.525 11.908 1.00 0.38 O +ATOM 305 N GLY C 77 16.560 -7.762 13.306 1.00 0.31 N +ATOM 306 CA GLY C 77 17.860 -7.362 12.789 1.00 0.31 C +ATOM 307 C GLY C 77 17.910 -6.851 11.361 1.00 0.31 C +ATOM 308 O GLY C 77 18.944 -6.946 10.703 1.00 0.31 O +ATOM 309 N LYS C 78 16.796 -6.310 10.882 1.00 0.26 N +ATOM 310 CA LYS C 78 16.718 -5.771 9.526 1.00 0.26 C +ATOM 311 C LYS C 78 15.926 -4.480 9.563 1.00 0.26 C +ATOM 312 O LYS C 78 14.704 -4.496 9.476 1.00 0.26 O +ATOM 313 N PRO C 79 16.639 -3.367 9.695 1.00 0.33 N +ATOM 314 CA PRO C 79 16.029 -2.045 9.769 1.00 0.33 C +ATOM 315 C PRO C 79 14.916 -1.814 8.754 1.00 0.33 C +ATOM 316 O PRO C 79 15.066 -2.109 7.569 1.00 0.33 O +ATOM 317 N TYR C 80 13.795 -1.295 9.254 1.00 0.83 N +ATOM 318 CA TYR C 80 12.615 -0.972 8.454 1.00 0.83 C +ATOM 319 C TYR C 80 11.898 -2.143 7.774 1.00 0.83 C +ATOM 320 O TYR C 80 10.962 -1.936 6.998 1.00 0.83 O +ATOM 321 N GLN C 81 12.325 -3.367 8.079 1.00 0.31 N +ATOM 322 CA GLN C 81 11.723 -4.553 7.489 1.00 0.31 C +ATOM 323 C GLN C 81 10.730 -5.217 8.435 1.00 0.31 C +ATOM 324 O GLN C 81 11.028 -5.455 9.611 1.00 0.31 O +ATOM 325 N TYR C 82 9.552 -5.515 7.899 1.00 0.58 N +ATOM 326 CA TYR C 82 8.475 -6.140 8.649 1.00 0.58 C +ATOM 327 C TYR C 82 7.896 -7.264 7.810 1.00 0.58 C +ATOM 328 O TYR C 82 8.253 -7.438 6.647 1.00 0.58 O +ATOM 329 N ARG C 83 6.977 -8.016 8.397 1.00 0.37 N +ATOM 330 CA ARG C 83 6.372 -9.119 7.685 1.00 0.37 C +ATOM 331 C ARG C 83 4.920 -9.292 8.044 1.00 0.37 C +ATOM 332 O ARG C 83 4.553 -9.245 9.214 1.00 0.37 O +ATOM 333 N PHE C 84 4.089 -9.482 7.030 1.00 0.89 N +ATOM 334 CA PHE C 84 2.678 -9.712 7.264 1.00 0.89 C +ATOM 335 C PHE C 84 2.607 -11.164 7.727 1.00 0.89 C +ATOM 336 O PHE C 84 3.049 -12.067 7.017 1.00 0.89 O +ATOM 337 N VAL C 85 2.071 -11.388 8.925 1.00 0.70 N +ATOM 338 CA VAL C 85 1.985 -12.740 9.467 1.00 0.70 C +ATOM 339 C VAL C 85 1.360 -13.705 8.479 1.00 0.70 C +ATOM 340 O VAL C 85 1.939 -14.754 8.183 1.00 0.70 O +ATOM 341 N ASN C 86 0.183 -13.359 7.967 1.00 0.28 N +ATOM 342 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.28 C +ATOM 343 C ASN C 86 -1.010 -13.449 5.796 1.00 0.28 C +ATOM 344 O ASN C 86 -2.179 -13.051 5.728 1.00 0.28 O +ATOM 345 N TYR C 87 -0.102 -13.221 4.855 1.00 0.75 N +ATOM 346 CA TYR C 87 -0.418 -12.532 3.617 1.00 0.75 C +ATOM 347 C TYR C 87 -0.442 -13.663 2.600 1.00 0.75 C +ATOM 348 O TYR C 87 0.460 -14.490 2.588 1.00 0.75 O +ATOM 349 N PRO C 88 -1.474 -13.726 1.743 1.00 0.91 N +ATOM 350 CA PRO C 88 -2.643 -12.851 1.604 1.00 0.91 C +ATOM 351 C PRO C 88 -3.914 -13.295 2.337 1.00 0.91 C +ATOM 352 O PRO C 88 -5.005 -12.823 2.027 1.00 0.91 O +ATOM 353 N GLU C 89 -3.787 -14.208 3.290 1.00 0.76 N +ATOM 354 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.76 C +ATOM 355 C GLU C 89 -5.803 -13.534 4.586 1.00 0.76 C +ATOM 356 O GLU C 89 -7.038 -13.619 4.636 1.00 0.76 O +ATOM 357 N HIS C 90 -5.140 -12.452 4.982 1.00 0.27 N +ATOM 358 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.27 C +ATOM 359 C HIS C 90 -6.670 -10.532 4.491 1.00 0.27 C +ATOM 360 O HIS C 90 -7.395 -9.588 4.829 1.00 0.27 O +ATOM 361 N LEU C 91 -6.577 -10.948 3.228 1.00 0.60 N +ATOM 362 CA LEU C 91 -7.338 -10.295 2.160 1.00 0.60 C +ATOM 363 C LEU C 91 -8.600 -11.055 1.730 1.00 0.60 C +ATOM 364 O LEU C 91 -9.434 -10.527 1.002 1.00 0.60 O +ATOM 365 N HIS C 92 -8.733 -12.301 2.167 1.00 0.71 N +ATOM 366 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.71 C +ATOM 367 C HIS C 92 -10.546 -13.404 3.247 1.00 0.71 C +ATOM 368 O HIS C 92 -10.434 -14.541 3.724 1.00 0.71 O +ATOM 369 N HIS C 93 -11.152 -12.402 3.878 1.00 0.35 N +ATOM 370 CA HIS C 93 -11.779 -12.611 5.167 1.00 0.35 C +ATOM 371 C HIS C 93 -13.050 -13.403 4.882 1.00 0.35 C +ATOM 372 O HIS C 93 -13.476 -14.188 5.762 1.00 0.35 O +ATOM 373 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 374 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 375 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 376 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 377 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 378 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 379 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 380 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 381 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 382 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 383 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 384 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 385 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 386 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 387 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 388 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 389 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 390 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 391 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 392 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 393 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 394 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 395 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 396 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 397 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 398 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 399 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 400 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 401 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 402 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 403 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 404 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 405 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 406 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 407 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 408 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 409 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 410 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 411 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 412 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 413 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 414 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 415 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 416 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 417 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 418 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 419 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 420 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 421 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 422 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 423 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 424 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 425 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 426 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 427 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 428 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 429 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 430 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 431 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 432 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 433 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 434 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 435 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 436 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 437 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 438 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 439 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 440 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 441 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 442 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 443 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 444 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 445 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 446 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 447 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 448 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 449 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 450 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 451 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 452 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 453 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 454 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 455 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 456 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 457 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 458 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 459 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 460 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 461 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 462 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 463 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 464 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 465 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 466 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 467 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 468 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 469 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 470 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 471 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 472 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 473 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 474 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 475 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 476 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 477 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 478 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 479 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 480 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 481 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 482 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 483 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 484 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 485 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 486 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 487 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 488 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 489 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 490 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 491 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 492 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 493 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 494 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 495 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 496 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 497 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 498 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 499 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 500 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 501 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 502 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 503 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 504 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 505 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 506 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 507 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 508 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 509 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 510 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 511 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 512 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 513 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 514 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 515 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 516 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 517 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 518 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 519 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 520 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 521 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 522 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 523 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 524 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 525 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 526 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 527 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 528 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 529 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 530 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 531 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 532 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 533 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 534 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 535 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 536 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 537 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 538 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 539 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 540 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 541 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 542 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 543 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 544 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 545 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 546 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 547 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 548 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 549 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 550 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 551 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 552 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 553 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 554 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 555 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 556 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 557 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 558 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 559 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 560 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 561 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 562 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 563 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 564 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 565 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 566 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 567 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 568 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 569 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 570 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 571 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 572 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 573 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 574 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 575 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 576 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +TER +ATOM 577 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 578 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 579 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 580 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 581 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 582 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 583 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 584 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 585 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 586 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 587 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 588 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 589 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 590 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 591 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 592 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 593 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 594 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 595 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 596 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 597 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 598 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 599 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 600 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 601 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 602 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 603 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 604 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 605 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 606 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 607 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 608 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 609 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 610 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 611 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 612 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 613 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 614 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 615 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 616 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 617 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 618 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 619 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 620 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 621 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 622 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 623 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 624 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 625 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 626 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 627 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 628 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 629 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 630 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 631 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 632 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 633 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 634 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 635 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 636 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 637 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 638 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 639 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 640 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 641 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 642 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 643 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 644 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 645 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 646 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 647 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 648 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 649 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 650 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 651 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 652 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 653 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 654 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 655 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 656 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 657 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 658 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 659 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 660 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 661 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 662 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 663 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 664 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 665 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 666 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 667 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 668 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 669 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 670 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 671 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 672 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 673 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 674 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 675 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 676 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 677 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 678 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 679 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 680 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 681 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 682 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 683 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 684 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 685 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 686 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 687 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 688 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 689 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 690 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 691 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 692 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 693 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 694 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 695 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 696 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 697 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 698 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 699 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 700 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 701 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 702 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 703 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 704 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 705 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 706 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 707 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 708 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 709 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 710 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 711 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 712 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 713 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 714 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 715 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 716 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 717 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 718 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 719 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 720 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 721 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 722 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 723 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 724 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 725 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 726 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 727 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 728 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 729 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 730 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 731 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 732 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 733 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 734 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 735 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 736 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 737 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 738 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 739 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 740 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 741 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 742 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 743 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 744 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 745 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 746 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 747 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 748 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 749 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 750 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 751 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 752 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 753 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 754 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 755 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 756 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 757 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 758 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 759 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 760 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 761 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 762 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 763 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 764 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 765 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 766 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 767 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 768 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 769 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 770 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 771 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 772 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 773 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 774 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 775 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 776 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +TER +HETATM 777 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 778 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues/packed/1BC8_packed_1_1.pdb b/outputs/sc_fixed_residues/packed/1BC8_packed_1_1.pdb new file mode 100644 index 0000000..8c5ee4b --- /dev/null +++ b/outputs/sc_fixed_residues/packed/1BC8_packed_1_1.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.29 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.29 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.29 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.29 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.29 C +ATOM 6 CG PRO C 1 -14.776 15.114 7.365 1.00 0.29 C +ATOM 7 CD PRO C 1 -14.628 15.016 8.856 1.00 0.37 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.19 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.19 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.19 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.19 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.19 C +ATOM 13 CG ARG C 2 -10.781 9.836 9.557 1.00 -0.19 C +ATOM 14 CD ARG C 2 -9.687 9.672 10.603 1.00 -0.26 C +ATOM 15 NE ARG C 2 -10.094 8.761 11.670 1.00 -0.02 N +ATOM 16 CZ ARG C 2 -9.328 8.406 12.697 1.00 -0.11 C +ATOM 17 NH1 ARG C 2 -8.093 8.881 12.818 1.00 -0.11 N +ATOM 18 NH2 ARG C 2 -9.798 7.571 13.611 1.00 -0.11 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.52 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.52 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.52 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.52 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.52 C +ATOM 24 OG SER C 3 -9.469 5.860 4.301 1.00 0.52 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.84 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.84 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.84 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.84 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.84 C +ATOM 30 CG PRO C 4 -13.386 4.072 5.907 1.00 1.84 C +ATOM 31 CD PRO C 4 -12.835 5.410 5.504 1.00 1.79 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.28 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.28 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.28 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.28 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.28 C +ATOM 37 CG1 ILE C 5 -7.005 2.187 4.536 1.00 1.28 C +ATOM 38 CG2 ILE C 5 -6.871 4.374 5.790 1.00 1.28 C +ATOM 39 CD1 ILE C 5 -6.342 2.589 3.226 1.00 0.74 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 2.00 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 2.00 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 2.00 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 2.00 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 2.00 C +ATOM 45 OG1 THR C 6 -7.195 -1.099 10.384 1.00 2.00 O +ATOM 46 CG2 THR C 6 -5.763 -1.712 8.546 1.00 2.00 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 2.00 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 2.00 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 2.00 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 2.00 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 2.00 C +ATOM 52 CG LEU C 7 -0.581 1.288 10.012 1.00 2.00 C +ATOM 53 CD1 LEU C 7 -0.159 2.571 9.305 1.00 2.00 C +ATOM 54 CD2 LEU C 7 0.126 1.155 11.357 1.00 2.00 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 2.00 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 2.00 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 2.00 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 2.00 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 2.00 C +ATOM 60 CG TRP C 8 -3.777 -4.162 8.568 1.00 2.00 C +ATOM 61 CD1 TRP C 8 -4.553 -4.026 9.686 1.00 2.00 C +ATOM 62 CD2 TRP C 8 -4.613 -4.753 7.568 1.00 2.00 C +ATOM 63 CE2 TRP C 8 -5.886 -4.947 8.150 1.00 2.00 C +ATOM 64 CE3 TRP C 8 -4.410 -5.135 6.236 1.00 2.00 C +ATOM 65 NE1 TRP C 8 -5.822 -4.496 9.440 1.00 2.00 N +ATOM 66 CZ2 TRP C 8 -6.951 -5.509 7.442 1.00 2.00 C +ATOM 67 CZ3 TRP C 8 -5.472 -5.694 5.534 1.00 2.00 C +ATOM 68 CH2 TRP C 8 -6.726 -5.875 6.141 1.00 2.00 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 2.00 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 2.00 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 2.00 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 2.00 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 2.00 C +ATOM 74 CG GLN C 9 -6.909 -2.875 5.541 1.00 2.00 C +ATOM 75 CD GLN C 9 -8.335 -2.543 5.938 1.00 2.00 C +ATOM 76 OE1 GLN C 9 -8.761 -1.386 5.866 1.00 2.00 O +ATOM 77 NE2 GLN C 9 -9.083 -3.556 6.361 1.00 2.00 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 2.00 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 2.00 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 2.00 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 2.00 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 2.00 C +ATOM 83 CG PHE C 10 -1.997 3.703 4.436 1.00 2.00 C +ATOM 84 CD1 PHE C 10 -2.486 4.616 3.511 1.00 2.00 C +ATOM 85 CD2 PHE C 10 -0.682 3.825 4.866 1.00 2.00 C +ATOM 86 CE1 PHE C 10 -1.676 5.637 3.020 1.00 2.00 C +ATOM 87 CE2 PHE C 10 0.134 4.843 4.380 1.00 2.00 C +ATOM 88 CZ PHE C 10 -0.365 5.748 3.456 1.00 2.00 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 2.00 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 2.00 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 2.00 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 2.00 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 2.00 C +ATOM 94 CG LEU C 11 1.589 -0.188 6.070 1.00 2.00 C +ATOM 95 CD1 LEU C 11 2.243 -1.078 7.122 1.00 2.00 C +ATOM 96 CD2 LEU C 11 2.559 0.888 5.594 1.00 2.00 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 2.00 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 2.00 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 2.00 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 2.00 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 2.00 C +ATOM 102 CG LEU C 12 -2.049 -5.378 1.987 1.00 2.00 C +ATOM 103 CD1 LEU C 12 -0.596 -5.634 2.375 1.00 2.00 C +ATOM 104 CD2 LEU C 12 -2.997 -6.093 2.944 1.00 2.00 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 2.00 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 2.00 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 2.00 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 2.00 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 2.00 C +ATOM 110 CG GLN C 13 -4.767 1.018 -0.900 1.00 2.00 C +ATOM 111 CD GLN C 13 -5.949 1.232 0.027 1.00 2.00 C +ATOM 112 OE1 GLN C 13 -6.912 0.459 0.015 1.00 2.00 O +ATOM 113 NE2 GLN C 13 -5.884 2.283 0.836 1.00 2.00 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 2.00 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 2.00 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 2.00 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 2.00 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 2.00 C +ATOM 119 CG LEU C 14 1.141 3.321 0.690 1.00 2.00 C +ATOM 120 CD1 LEU C 14 2.012 3.745 1.868 1.00 2.00 C +ATOM 121 CD2 LEU C 14 0.963 4.474 -0.292 1.00 2.00 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 2.00 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 2.00 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 2.00 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 2.00 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 2.00 C +ATOM 127 CG LEU C 15 3.774 -3.392 -0.075 1.00 2.00 C +ATOM 128 CD1 LEU C 15 4.819 -2.373 -0.518 1.00 2.00 C +ATOM 129 CD2 LEU C 15 3.640 -3.403 1.444 1.00 2.00 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.82 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.82 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.82 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.82 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.82 C +ATOM 135 OG SER C 16 -1.909 -3.365 -3.442 1.00 0.82 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.444 2.957 -7.487 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.391 2.894 -8.300 1.00 0.08 O +ATOM 143 OD2 ASP C 17 -0.476 3.796 -7.591 1.00 0.08 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.03 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.03 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.03 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.03 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.03 C +ATOM 149 CG PRO C 18 3.432 -0.355 -10.189 1.00 2.03 C +ATOM 150 CD PRO C 18 2.227 0.065 -9.397 1.00 2.09 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.41 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.41 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.41 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.41 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.41 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.81 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.81 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.81 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.81 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.81 C +ATOM 161 CG TYR C 20 2.961 4.675 -3.340 1.00 1.81 C +ATOM 162 CD1 TYR C 20 3.113 5.981 -2.881 1.00 1.01 C +ATOM 163 CD2 TYR C 20 1.768 4.333 -3.967 1.00 1.01 C +ATOM 164 CE1 TYR C 20 2.102 6.923 -3.042 1.00 1.01 C +ATOM 165 CE2 TYR C 20 0.750 5.266 -4.134 1.00 1.01 C +ATOM 166 CZ TYR C 20 0.926 6.556 -3.669 1.00 1.01 C +ATOM 167 OH TYR C 20 -0.079 7.484 -3.831 1.00 1.01 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.37 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.37 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.37 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.37 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.37 C +ATOM 178 CG HIS C 22 9.715 6.138 -4.291 1.00 1.37 C +ATOM 179 ND1 HIS C 22 8.388 5.973 -4.623 1.00 1.05 N +ATOM 180 CD2 HIS C 22 9.809 7.350 -3.695 1.00 1.05 C +ATOM 181 CE1 HIS C 22 7.709 7.043 -4.245 1.00 1.05 C +ATOM 182 NE2 HIS C 22 8.548 7.893 -3.679 1.00 1.05 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.642 4.905 -0.502 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.405 6.660 -0.936 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.532 5.925 -0.292 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.72 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.72 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.72 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.72 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.72 C +ATOM 196 CG1 ILE C 24 6.086 -0.371 1.969 1.00 1.72 C +ATOM 197 CG2 ILE C 24 5.284 1.319 0.272 1.00 1.72 C +ATOM 198 CD1 ILE C 24 4.811 -0.319 2.800 1.00 1.57 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.03 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.03 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.03 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.03 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.03 C +ATOM 204 CG ARG C 25 11.024 -2.444 -1.471 1.00 1.03 C +ATOM 205 CD ARG C 25 12.225 -2.265 -2.389 1.00 0.74 C +ATOM 206 NE ARG C 25 13.484 -2.391 -1.660 1.00 0.34 N +ATOM 207 CZ ARG C 25 14.084 -1.401 -1.007 1.00 -0.24 C +ATOM 208 NH1 ARG C 25 13.550 -0.185 -0.978 1.00 -0.24 N +ATOM 209 NH2 ARG C 25 15.228 -1.626 -0.376 1.00 -0.24 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.02 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.02 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.02 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.02 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.02 C +ATOM 215 CG TRP C 26 5.630 -6.835 -1.604 1.00 2.02 C +ATOM 216 CD1 TRP C 26 4.776 -6.316 -2.537 1.00 1.59 C +ATOM 217 CD2 TRP C 26 4.852 -7.050 -0.423 1.00 1.59 C +ATOM 218 CE2 TRP C 26 3.532 -6.639 -0.712 1.00 1.59 C +ATOM 219 CE3 TRP C 26 5.144 -7.551 0.853 1.00 1.59 C +ATOM 220 NE1 TRP C 26 3.513 -6.196 -2.006 1.00 1.59 N +ATOM 221 CZ2 TRP C 26 2.504 -6.715 0.231 1.00 1.59 C +ATOM 222 CZ3 TRP C 26 4.119 -7.626 1.789 1.00 1.59 C +ATOM 223 CH2 TRP C 26 2.816 -7.209 1.471 1.00 1.59 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.69 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.69 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.69 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.69 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.69 C +ATOM 229 OG1 THR C 27 11.278 -7.766 2.391 1.00 1.69 O +ATOM 230 CG2 THR C 27 12.210 -5.934 1.133 1.00 1.69 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.28 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.28 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.28 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.28 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.28 C +ATOM 236 OG SER C 28 9.603 -13.485 1.145 1.00 0.28 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.65 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.65 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.65 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.65 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.65 C +ATOM 242 CG ASP C 29 8.240 -15.778 -2.496 1.00 0.65 C +ATOM 243 OD1 ASP C 29 9.099 -15.635 -1.599 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 8.003 -16.882 -3.031 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.16 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.16 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.16 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.16 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.16 C +ATOM 250 CG ASP C 30 7.517 -15.142 2.993 1.00 1.16 C +ATOM 251 OD1 ASP C 30 7.861 -13.940 2.962 1.00 -0.15 O +ATOM 252 OD2 ASP C 30 8.135 -16.000 3.659 1.00 -0.15 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.53 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.53 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.53 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.53 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.88 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.88 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.88 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.88 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.88 C +ATOM 262 CG ARG C 32 9.338 -11.178 5.051 1.00 0.88 C +ATOM 263 CD ARG C 32 10.687 -11.882 5.006 1.00 0.63 C +ATOM 264 NE ARG C 32 10.809 -12.738 3.829 1.00 -0.34 N +ATOM 265 CZ ARG C 32 11.793 -13.609 3.625 1.00 -0.29 C +ATOM 266 NH1 ARG C 32 12.763 -13.759 4.519 1.00 -0.29 N +ATOM 267 NH2 ARG C 32 11.806 -14.338 2.518 1.00 -0.29 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.96 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.96 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.96 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.96 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.96 C +ATOM 273 CG PHE C 33 6.167 -4.694 4.269 1.00 1.96 C +ATOM 274 CD1 PHE C 33 5.466 -5.644 5.002 1.00 1.53 C +ATOM 275 CD2 PHE C 33 6.257 -3.400 4.764 1.00 1.53 C +ATOM 276 CE1 PHE C 33 4.863 -5.308 6.212 1.00 1.53 C +ATOM 277 CE2 PHE C 33 5.657 -3.057 5.972 1.00 1.53 C +ATOM 278 CZ PHE C 33 4.959 -4.012 6.694 1.00 1.53 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.13 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.13 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.13 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.13 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.13 C +ATOM 284 CG GLN C 34 12.992 -2.144 3.956 1.00 1.13 C +ATOM 285 CD GLN C 34 14.407 -2.502 3.541 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.700 -2.655 2.351 1.00 -0.32 O +ATOM 287 NE2 GLN C 34 15.295 -2.639 4.520 1.00 -0.32 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.88 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.88 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.88 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.88 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.88 C +ATOM 293 CG LEU C 35 8.029 0.884 6.344 1.00 0.88 C +ATOM 294 CD1 LEU C 35 7.731 1.453 7.727 1.00 -0.01 C +ATOM 295 CD2 LEU C 35 6.871 1.151 5.389 1.00 -0.01 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.836 2.797 0.073 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.375 0.757 0.191 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 0.99 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 0.99 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 0.99 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 0.99 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 0.99 C +ATOM 308 CG GLN C 37 12.002 6.918 0.789 1.00 0.99 C +ATOM 309 CD GLN C 37 13.201 7.692 1.305 1.00 0.40 C +ATOM 310 OE1 GLN C 37 13.056 8.775 1.881 1.00 -0.61 O +ATOM 311 NE2 GLN C 37 14.394 7.142 1.103 1.00 -0.61 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.120 5.642 7.153 1.00 2.03 C +ATOM 318 CD PRO C 38 12.282 5.467 5.670 1.00 2.05 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.19 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.19 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.19 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.19 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.19 C +ATOM 324 CG GLU C 39 11.032 9.903 8.783 1.00 1.19 C +ATOM 325 CD GLU C 39 10.210 10.039 10.054 1.00 1.23 C +ATOM 326 OE1 GLU C 39 10.705 9.662 11.141 1.00 0.41 O +ATOM 327 OE2 GLU C 39 9.061 10.527 9.963 1.00 0.41 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.39 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.39 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.39 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.39 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.39 C +ATOM 333 CG GLU C 40 7.550 9.908 1.252 1.00 0.39 C +ATOM 334 CD GLU C 40 7.349 11.412 1.343 1.00 0.40 C +ATOM 335 OE1 GLU C 40 8.337 12.143 1.583 1.00 -0.35 O +ATOM 336 OE2 GLU C 40 6.194 11.863 1.175 1.00 -0.35 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.85 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.85 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.85 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.85 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.85 C +ATOM 342 CG1 VAL C 41 4.353 4.381 4.998 1.00 1.85 C +ATOM 343 CG2 VAL C 41 6.245 4.571 3.357 1.00 1.85 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.22 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.22 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.22 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.22 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.22 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.71 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.71 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.71 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.71 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.71 C +ATOM 354 CG ARG C 43 3.915 13.828 5.165 1.00 0.71 C +ATOM 355 CD ARG C 43 4.841 14.641 4.271 1.00 0.54 C +ATOM 356 NE ARG C 43 4.989 14.033 2.952 1.00 0.25 N +ATOM 357 CZ ARG C 43 4.059 14.046 2.002 1.00 0.32 C +ATOM 358 NH1 ARG C 43 2.889 14.640 2.207 1.00 0.32 N +ATOM 359 NH2 ARG C 43 4.299 13.461 0.838 1.00 0.32 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.33 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.33 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.33 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.33 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.33 C +ATOM 365 CG LEU C 44 2.480 9.381 1.503 1.00 0.33 C +ATOM 366 CD1 LEU C 44 2.901 8.227 0.599 1.00 0.47 C +ATOM 367 CD2 LEU C 44 1.539 10.328 0.767 1.00 0.47 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.653 6.508 8.629 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.477 6.586 9.983 1.00 1.29 C +ATOM 375 CD2 TRP C 45 -1.887 5.814 8.424 1.00 1.29 C +ATOM 376 CE2 TRP C 45 -2.407 5.501 9.699 1.00 1.29 C +ATOM 377 CE3 TRP C 45 -2.605 5.427 7.284 1.00 1.29 C +ATOM 378 NE1 TRP C 45 -1.529 5.982 10.632 1.00 1.29 N +ATOM 379 CZ2 TRP C 45 -3.615 4.818 9.866 1.00 1.29 C +ATOM 380 CZ3 TRP C 45 -3.806 4.747 7.452 1.00 1.29 C +ATOM 381 CH2 TRP C 45 -4.297 4.451 8.735 1.00 1.29 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.46 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.46 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.46 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.46 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.77 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.77 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.77 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.77 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.77 C +ATOM 391 CG GLU C 47 -0.657 14.125 4.106 1.00 0.77 C +ATOM 392 CD GLU C 47 -0.012 14.267 2.736 1.00 0.77 C +ATOM 393 OE1 GLU C 47 0.959 15.047 2.601 1.00 -0.22 O +ATOM 394 OE2 GLU C 47 -0.482 13.595 1.791 1.00 -0.22 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.02 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.02 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.02 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.02 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.02 C +ATOM 400 CG GLU C 48 -5.519 7.615 4.485 1.00 1.02 C +ATOM 401 CD GLU C 48 -6.079 7.856 3.092 1.00 1.05 C +ATOM 402 OE1 GLU C 48 -7.150 7.296 2.764 1.00 0.19 O +ATOM 403 OE2 GLU C 48 -5.441 8.609 2.323 1.00 0.19 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.19 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.19 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.19 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.19 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.19 C +ATOM 409 CG LYS C 49 -4.999 7.647 9.399 1.00 1.19 C +ATOM 410 CD LYS C 49 -6.359 7.000 9.174 1.00 0.76 C +ATOM 411 CE LYS C 49 -7.082 6.744 10.490 1.00 0.11 C +ATOM 412 NZ LYS C 49 -8.411 6.097 10.275 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.19 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.19 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.19 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.19 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 422 CG LYS C 51 -3.691 11.681 13.018 1.00 1.28 C +ATOM 423 CD LYS C 51 -4.359 12.509 14.108 1.00 0.93 C +ATOM 424 CE LYS C 51 -5.564 11.789 14.699 1.00 0.57 C +ATOM 425 NZ LYS C 51 -6.164 12.553 15.834 1.00 0.22 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.56 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.56 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.56 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.56 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.56 C +ATOM 431 CG PRO C 52 -1.559 17.764 11.922 1.00 1.56 C +ATOM 432 CD PRO C 52 -2.439 16.549 11.842 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.72 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.72 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.72 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.72 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.72 C +ATOM 438 CG LYS C 53 1.852 17.377 14.777 1.00 0.72 C +ATOM 439 CD LYS C 53 1.690 17.801 16.231 1.00 0.29 C +ATOM 440 CE LYS C 53 1.508 19.308 16.357 1.00 0.15 C +ATOM 441 NZ LYS C 53 1.519 19.749 17.784 1.00 0.09 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.40 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.40 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.40 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.40 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.40 C +ATOM 447 CG MET C 54 1.756 9.539 11.092 1.00 1.40 C +ATOM 448 SD MET C 54 1.787 8.620 12.681 1.00 1.16 S +ATOM 449 CE MET C 54 0.068 8.848 13.215 1.00 0.71 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.782 11.031 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.468 9.963 14.701 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.955 12.152 14.860 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.26 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.26 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.26 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.26 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.26 C +ATOM 463 CG TRP C 56 9.531 5.291 11.321 1.00 1.26 C +ATOM 464 CD1 TRP C 56 10.731 4.994 11.905 1.00 1.09 C +ATOM 465 CD2 TRP C 56 8.901 4.038 11.037 1.00 1.09 C +ATOM 466 CE2 TRP C 56 9.777 3.021 11.478 1.00 1.09 C +ATOM 467 CE3 TRP C 56 7.679 3.676 10.454 1.00 1.09 C +ATOM 468 NE1 TRP C 56 10.885 3.630 12.002 1.00 1.09 N +ATOM 469 CZ2 TRP C 56 9.468 1.665 11.352 1.00 1.09 C +ATOM 470 CZ3 TRP C 56 7.374 2.326 10.330 1.00 1.09 C +ATOM 471 CH2 TRP C 56 8.267 1.338 10.778 1.00 1.09 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.51 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.51 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.51 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.51 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.51 C +ATOM 477 CG LYS C 57 8.642 7.806 17.871 1.00 0.51 C +ATOM 478 CD LYS C 57 9.049 9.022 18.693 1.00 0.19 C +ATOM 479 CE LYS C 57 9.123 8.695 20.178 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.516 9.886 20.989 1.00 -0.00 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.23 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.23 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.23 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.23 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.23 C +ATOM 486 CG ASN C 58 3.961 9.047 17.238 1.00 1.23 C +ATOM 487 OD1 ASN C 58 4.643 8.703 18.207 1.00 0.08 O +ATOM 488 ND2 ASN C 58 3.582 10.304 17.039 1.00 0.08 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 494 CG MET C 59 3.335 4.042 10.606 1.00 0.77 C +ATOM 495 SD MET C 59 3.757 4.444 8.867 1.00 0.74 S +ATOM 496 CE MET C 59 5.331 3.555 8.706 1.00 -0.33 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.36 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.36 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.36 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.36 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.36 C +ATOM 502 CG HIS C 60 8.267 1.062 14.931 1.00 1.36 C +ATOM 503 ND1 HIS C 60 8.251 -0.126 14.232 1.00 0.80 N +ATOM 504 CD2 HIS C 60 9.008 0.838 16.041 1.00 0.80 C +ATOM 505 CE1 HIS C 60 8.953 -1.029 14.894 1.00 0.80 C +ATOM 506 NE2 HIS C 60 9.424 -0.470 15.996 1.00 0.80 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.10 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.10 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.10 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.10 C +ATOM 512 CG ARG C 61 3.169 2.855 19.782 1.00 1.10 C +ATOM 513 CD ARG C 61 3.913 1.891 20.695 1.00 1.14 C +ATOM 514 NE ARG C 61 3.148 1.595 21.904 1.00 0.69 N +ATOM 515 CZ ARG C 61 2.118 0.756 21.963 1.00 0.58 C +ATOM 516 NH1 ARG C 61 1.706 0.110 20.878 1.00 0.58 N +ATOM 517 NH2 ARG C 61 1.494 0.561 23.115 1.00 0.58 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.940 -0.761 11.709 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.234 -0.746 10.902 1.00 1.27 C +ATOM 530 CD2 LEU C 63 2.826 -1.450 10.929 1.00 1.27 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.07 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.07 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.07 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.07 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.07 C +ATOM 536 CG ARG C 64 6.467 -1.846 17.879 1.00 1.07 C +ATOM 537 CD ARG C 64 7.347 -1.426 19.048 1.00 0.78 C +ATOM 538 NE ARG C 64 6.933 -0.138 19.599 1.00 0.57 N +ATOM 539 CZ ARG C 64 7.417 1.041 19.216 1.00 0.09 C +ATOM 540 NH1 ARG C 64 8.346 1.118 18.271 1.00 0.09 N +ATOM 541 NH2 ARG C 64 6.969 2.151 19.784 1.00 0.09 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.15 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.15 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.15 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.15 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.69 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.69 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.69 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.69 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.69 C +ATOM 551 CG TYR C 66 -0.627 -4.186 13.508 1.00 1.69 C +ATOM 552 CD1 TYR C 66 -1.945 -4.116 13.952 1.00 0.65 C +ATOM 553 CD2 TYR C 66 -0.211 -3.284 12.535 1.00 0.65 C +ATOM 554 CE1 TYR C 66 -2.827 -3.170 13.440 1.00 0.65 C +ATOM 555 CE2 TYR C 66 -1.084 -2.334 12.016 1.00 0.65 C +ATOM 556 CZ TYR C 66 -2.388 -2.285 12.474 1.00 0.65 C +ATOM 557 OH TYR C 66 -3.257 -1.347 11.963 1.00 0.65 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.42 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.42 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.42 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.42 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.42 C +ATOM 563 CG LYS C 67 5.013 -7.135 16.930 1.00 0.42 C +ATOM 564 CD LYS C 67 6.285 -6.929 17.743 1.00 0.58 C +ATOM 565 CE LYS C 67 7.435 -6.444 16.871 1.00 0.45 C +ATOM 566 NZ LYS C 67 8.688 -6.256 17.661 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.23 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.23 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.23 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.23 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.23 C +ATOM 572 CG LYS C 68 0.714 -7.370 21.584 1.00 -0.23 C +ATOM 573 CD LYS C 68 0.164 -6.458 22.674 1.00 0.24 C +ATOM 574 CE LYS C 68 1.282 -5.839 23.502 1.00 0.48 C +ATOM 575 NZ LYS C 68 0.752 -4.888 24.525 1.00 0.41 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.12 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.12 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.12 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.12 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.12 C +ATOM 581 CG LYS C 69 -3.761 -6.786 17.443 1.00 1.12 C +ATOM 582 CD LYS C 69 -4.378 -5.596 16.720 1.00 0.84 C +ATOM 583 CE LYS C 69 -4.854 -4.531 17.698 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.471 -3.367 16.994 1.00 0.48 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.32 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.32 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.32 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.32 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.392 -8.043 12.565 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.204 -7.254 10.481 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.252 -6.792 12.679 1.00 0.97 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.58 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.58 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.58 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.58 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.58 C +ATOM 602 CG1 ILE C 72 1.667 -6.328 9.646 1.00 1.58 C +ATOM 603 CG2 ILE C 72 3.961 -6.143 10.684 1.00 1.58 C +ATOM 604 CD1 ILE C 72 1.629 -4.889 9.151 1.00 1.40 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.218 -11.253 11.868 1.00 1.11 C +ATOM 611 CD GLU C 73 6.345 -12.761 12.020 1.00 0.91 C +ATOM 612 OE1 GLU C 73 6.663 -13.447 11.022 1.00 -0.04 O +ATOM 613 OE2 GLU C 73 6.124 -13.260 13.146 1.00 -0.04 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.80 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.80 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.80 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.80 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.80 C +ATOM 619 OG1 THR C 74 8.880 -5.629 14.515 1.00 0.80 O +ATOM 620 CG2 THR C 74 11.091 -6.084 13.674 1.00 0.80 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.440 -9.683 8.965 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.986 -9.430 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.25 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.25 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.25 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.25 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.25 C +ATOM 633 CG LYS C 76 13.524 -10.567 15.350 1.00 0.25 C +ATOM 634 CD LYS C 76 13.795 -11.654 16.382 1.00 -0.10 C +ATOM 635 CE LYS C 76 12.596 -11.872 17.295 1.00 0.44 C +ATOM 636 NZ LYS C 76 12.852 -12.947 18.299 1.00 0.35 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.66 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.66 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.66 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.66 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.82 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.82 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.82 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.82 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.82 C +ATOM 646 CG LYS C 78 16.919 -7.980 8.251 1.00 0.82 C +ATOM 647 CD LYS C 78 18.080 -7.635 7.327 1.00 0.12 C +ATOM 648 CE LYS C 78 18.948 -8.852 7.039 1.00 0.64 C +ATOM 649 NZ LYS C 78 20.100 -8.513 6.151 1.00 0.14 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.66 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.66 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.66 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.66 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.66 C +ATOM 655 CG PRO C 79 18.400 -1.836 10.056 1.00 1.66 C +ATOM 656 CD PRO C 79 18.279 -3.292 9.707 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 662 CG TYR C 80 13.783 1.241 7.981 1.00 1.42 C +ATOM 663 CD1 TYR C 80 13.131 2.168 8.791 1.00 1.28 C +ATOM 664 CD2 TYR C 80 15.135 1.434 7.717 1.00 1.28 C +ATOM 665 CE1 TYR C 80 13.808 3.260 9.323 1.00 1.28 C +ATOM 666 CE2 TYR C 80 15.822 2.522 8.244 1.00 1.28 C +ATOM 667 CZ TYR C 80 15.151 3.428 9.045 1.00 1.28 C +ATOM 668 OH TYR C 80 15.827 4.508 9.569 1.00 1.28 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.59 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.59 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.59 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.59 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.59 C +ATOM 674 CG GLN C 81 13.638 -5.105 5.887 1.00 0.59 C +ATOM 675 CD GLN C 81 14.675 -6.133 5.475 1.00 0.47 C +ATOM 676 OE1 GLN C 81 14.366 -7.319 5.323 1.00 -0.19 O +ATOM 677 NE2 GLN C 81 15.913 -5.686 5.293 1.00 -0.19 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.68 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.68 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.68 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.68 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.68 C +ATOM 683 CG TYR C 82 7.841 -4.025 9.916 1.00 1.68 C +ATOM 684 CD1 TYR C 82 7.721 -4.129 11.300 1.00 1.42 C +ATOM 685 CD2 TYR C 82 8.401 -2.865 9.391 1.00 1.42 C +ATOM 686 CE1 TYR C 82 8.147 -3.105 12.139 1.00 1.42 C +ATOM 687 CE2 TYR C 82 8.832 -1.835 10.220 1.00 1.42 C +ATOM 688 CZ TYR C 82 8.701 -1.964 11.590 1.00 1.42 C +ATOM 689 OH TYR C 82 9.125 -0.946 12.416 1.00 1.42 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.14 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.14 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.14 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.14 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.14 C +ATOM 695 CG ARG C 83 6.555 -11.638 7.286 1.00 1.14 C +ATOM 696 CD ARG C 83 7.323 -12.903 7.642 1.00 0.94 C +ATOM 697 NE ARG C 83 6.806 -14.067 6.929 1.00 0.71 N +ATOM 698 CZ ARG C 83 5.727 -14.758 7.288 1.00 -0.30 C +ATOM 699 NH1 ARG C 83 5.028 -14.414 8.363 1.00 -0.30 N +ATOM 700 NH2 ARG C 83 5.345 -15.802 6.566 1.00 -0.30 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.197 -8.138 5.923 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.028 -7.824 6.606 1.00 0.99 C +ATOM 708 CD2 PHE C 84 1.799 -7.158 5.144 1.00 0.99 C +ATOM 709 CE1 PHE C 84 -0.533 -6.552 6.514 1.00 0.99 C +ATOM 710 CE2 PHE C 84 1.244 -5.885 5.047 1.00 0.99 C +ATOM 711 CZ PHE C 84 0.078 -5.585 5.732 1.00 0.99 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.049 -14.161 11.336 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.860 -11.833 11.819 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.065 8.619 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.404 -16.973 8.209 1.00 0.30 O +ATOM 726 ND2 ASN C 86 -1.521 -15.976 9.885 1.00 0.30 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.62 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.62 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.62 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.62 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.62 C +ATOM 732 CG TYR C 87 0.436 -11.001 1.770 1.00 1.62 C +ATOM 733 CD1 TYR C 87 1.151 -11.594 0.731 1.00 1.25 C +ATOM 734 CD2 TYR C 87 -0.437 -9.964 1.459 1.00 1.25 C +ATOM 735 CE1 TYR C 87 1.001 -11.163 -0.583 1.00 1.25 C +ATOM 736 CE2 TYR C 87 -0.594 -9.524 0.149 1.00 1.25 C +ATOM 737 CZ TYR C 87 0.127 -10.130 -0.864 1.00 1.25 C +ATOM 738 OH TYR C 87 -0.025 -9.699 -2.163 1.00 1.25 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.10 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.10 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.10 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.10 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.10 C +ATOM 744 CG PRO C 88 -2.733 -14.299 -0.305 1.00 2.10 C +ATOM 745 CD PRO C 88 -1.559 -14.893 0.420 1.00 1.98 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.04 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.04 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.04 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.04 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.04 C +ATOM 751 CG GLU C 89 -4.069 -16.984 4.768 1.00 -0.04 C +ATOM 752 CD GLU C 89 -5.158 -17.719 4.004 1.00 0.20 C +ATOM 753 OE1 GLU C 89 -6.300 -17.809 4.510 1.00 -0.22 O +ATOM 754 OE2 GLU C 89 -4.868 -18.210 2.890 1.00 -0.22 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.30 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.30 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.30 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.30 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.30 C +ATOM 760 CG HIS C 90 -3.833 -9.766 5.173 1.00 0.30 C +ATOM 761 ND1 HIS C 90 -2.743 -10.465 4.703 1.00 -0.39 N +ATOM 762 CD2 HIS C 90 -3.798 -8.556 4.567 1.00 -0.39 C +ATOM 763 CE1 HIS C 90 -2.076 -9.707 3.849 1.00 -0.39 C +ATOM 764 NE2 HIS C 90 -2.696 -8.543 3.748 1.00 -0.39 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 1.00 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 1.00 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 1.00 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 1.00 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 1.00 C +ATOM 770 CG LEU C 91 -5.202 -9.187 1.176 1.00 1.00 C +ATOM 771 CD1 LEU C 91 -4.388 -9.069 -0.108 1.00 0.90 C +ATOM 772 CD2 LEU C 91 -5.641 -7.811 1.665 1.00 0.90 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.46 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.46 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.46 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.46 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.46 C +ATOM 778 CG HIS C 92 -8.540 -15.162 1.638 1.00 0.46 C +ATOM 779 ND1 HIS C 92 -8.683 -16.047 2.685 1.00 -0.14 N +ATOM 780 CD2 HIS C 92 -7.239 -15.218 1.269 1.00 -0.14 C +ATOM 781 CE1 HIS C 92 -7.515 -16.614 2.937 1.00 -0.14 C +ATOM 782 NE2 HIS C 92 -6.622 -16.128 2.091 1.00 -0.14 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.42 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.42 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.42 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.42 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.42 C +ATOM 788 CG HIS C 93 -10.926 -10.569 6.398 1.00 -0.42 C +ATOM 789 ND1 HIS C 93 -10.223 -10.964 7.516 1.00 -0.53 N +ATOM 790 CD2 HIS C 93 -10.306 -9.459 5.933 1.00 -0.53 C +ATOM 791 CE1 HIS C 93 -9.221 -10.125 7.717 1.00 -0.53 C +ATOM 792 NE2 HIS C 93 -9.248 -9.203 6.770 1.00 -0.53 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues/packed/1BC8_packed_1_2.pdb b/outputs/sc_fixed_residues/packed/1BC8_packed_1_2.pdb new file mode 100644 index 0000000..e03f423 --- /dev/null +++ b/outputs/sc_fixed_residues/packed/1BC8_packed_1_2.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.07 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.07 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.07 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.07 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.07 C +ATOM 6 CG PRO C 1 -15.940 14.766 7.848 1.00 0.07 C +ATOM 7 CD PRO C 1 -16.449 13.970 9.015 1.00 0.39 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.23 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.23 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.23 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.23 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.23 C +ATOM 13 CG ARG C 2 -10.742 9.773 9.516 1.00 -0.23 C +ATOM 14 CD ARG C 2 -9.592 9.503 10.476 1.00 -0.31 C +ATOM 15 NE ARG C 2 -9.998 8.624 11.570 1.00 -0.06 N +ATOM 16 CZ ARG C 2 -9.204 8.233 12.563 1.00 -0.10 C +ATOM 17 NH1 ARG C 2 -7.940 8.638 12.620 1.00 -0.10 N +ATOM 18 NH2 ARG C 2 -9.676 7.432 13.506 1.00 -0.10 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.52 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.52 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.52 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.52 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.52 C +ATOM 24 OG SER C 3 -9.473 5.863 4.294 1.00 0.52 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.82 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.82 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.82 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.82 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.82 C +ATOM 30 CG PRO C 4 -13.391 4.083 5.909 1.00 1.82 C +ATOM 31 CD PRO C 4 -12.890 5.445 5.523 1.00 1.77 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 37 CG1 ILE C 5 -6.973 2.192 4.566 1.00 1.31 C +ATOM 38 CG2 ILE C 5 -6.901 4.405 5.780 1.00 1.31 C +ATOM 39 CD1 ILE C 5 -6.289 2.591 3.266 1.00 0.74 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 2.00 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 2.00 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 2.00 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 2.00 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 2.00 C +ATOM 45 OG1 THR C 6 -7.195 -1.099 10.384 1.00 2.00 O +ATOM 46 CG2 THR C 6 -5.763 -1.712 8.546 1.00 2.00 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 2.00 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 2.00 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 2.00 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 2.00 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 2.00 C +ATOM 52 CG LEU C 7 -0.581 1.288 10.012 1.00 2.00 C +ATOM 53 CD1 LEU C 7 -0.159 2.571 9.305 1.00 2.00 C +ATOM 54 CD2 LEU C 7 0.126 1.155 11.357 1.00 2.00 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 2.00 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 2.00 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 2.00 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 2.00 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 2.00 C +ATOM 60 CG TRP C 8 -3.777 -4.162 8.568 1.00 2.00 C +ATOM 61 CD1 TRP C 8 -4.553 -4.026 9.686 1.00 2.00 C +ATOM 62 CD2 TRP C 8 -4.613 -4.753 7.568 1.00 2.00 C +ATOM 63 CE2 TRP C 8 -5.886 -4.947 8.150 1.00 2.00 C +ATOM 64 CE3 TRP C 8 -4.410 -5.135 6.236 1.00 2.00 C +ATOM 65 NE1 TRP C 8 -5.822 -4.496 9.440 1.00 2.00 N +ATOM 66 CZ2 TRP C 8 -6.951 -5.509 7.442 1.00 2.00 C +ATOM 67 CZ3 TRP C 8 -5.472 -5.694 5.534 1.00 2.00 C +ATOM 68 CH2 TRP C 8 -6.726 -5.875 6.141 1.00 2.00 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 2.00 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 2.00 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 2.00 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 2.00 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 2.00 C +ATOM 74 CG GLN C 9 -6.909 -2.875 5.541 1.00 2.00 C +ATOM 75 CD GLN C 9 -8.335 -2.543 5.938 1.00 2.00 C +ATOM 76 OE1 GLN C 9 -8.761 -1.386 5.866 1.00 2.00 O +ATOM 77 NE2 GLN C 9 -9.083 -3.556 6.361 1.00 2.00 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 2.00 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 2.00 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 2.00 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 2.00 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 2.00 C +ATOM 83 CG PHE C 10 -1.997 3.703 4.436 1.00 2.00 C +ATOM 84 CD1 PHE C 10 -2.486 4.616 3.511 1.00 2.00 C +ATOM 85 CD2 PHE C 10 -0.682 3.825 4.866 1.00 2.00 C +ATOM 86 CE1 PHE C 10 -1.676 5.637 3.020 1.00 2.00 C +ATOM 87 CE2 PHE C 10 0.134 4.843 4.380 1.00 2.00 C +ATOM 88 CZ PHE C 10 -0.365 5.748 3.456 1.00 2.00 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 2.00 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 2.00 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 2.00 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 2.00 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 2.00 C +ATOM 94 CG LEU C 11 1.589 -0.188 6.070 1.00 2.00 C +ATOM 95 CD1 LEU C 11 2.243 -1.078 7.122 1.00 2.00 C +ATOM 96 CD2 LEU C 11 2.559 0.888 5.594 1.00 2.00 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 2.00 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 2.00 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 2.00 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 2.00 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 2.00 C +ATOM 102 CG LEU C 12 -2.049 -5.378 1.987 1.00 2.00 C +ATOM 103 CD1 LEU C 12 -0.596 -5.634 2.375 1.00 2.00 C +ATOM 104 CD2 LEU C 12 -2.997 -6.093 2.944 1.00 2.00 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 2.00 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 2.00 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 2.00 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 2.00 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 2.00 C +ATOM 110 CG GLN C 13 -4.767 1.018 -0.900 1.00 2.00 C +ATOM 111 CD GLN C 13 -5.949 1.232 0.027 1.00 2.00 C +ATOM 112 OE1 GLN C 13 -6.912 0.459 0.015 1.00 2.00 O +ATOM 113 NE2 GLN C 13 -5.884 2.283 0.836 1.00 2.00 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 2.00 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 2.00 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 2.00 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 2.00 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 2.00 C +ATOM 119 CG LEU C 14 1.141 3.321 0.690 1.00 2.00 C +ATOM 120 CD1 LEU C 14 2.012 3.745 1.868 1.00 2.00 C +ATOM 121 CD2 LEU C 14 0.963 4.474 -0.292 1.00 2.00 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 2.00 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 2.00 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 2.00 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 2.00 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 2.00 C +ATOM 127 CG LEU C 15 3.774 -3.392 -0.075 1.00 2.00 C +ATOM 128 CD1 LEU C 15 4.819 -2.373 -0.518 1.00 2.00 C +ATOM 129 CD2 LEU C 15 3.640 -3.403 1.444 1.00 2.00 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.84 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.84 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.84 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.84 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.84 C +ATOM 135 OG SER C 16 -1.910 -3.373 -3.450 1.00 0.84 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.428 2.950 -7.493 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.283 2.796 -8.392 1.00 -0.00 O +ATOM 143 OD2 ASP C 17 -0.412 3.875 -7.516 1.00 -0.00 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.03 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.03 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.03 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.03 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.03 C +ATOM 149 CG PRO C 18 3.425 -0.347 -10.191 1.00 2.03 C +ATOM 150 CD PRO C 18 2.228 0.072 -9.386 1.00 2.13 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.44 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.44 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.44 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.44 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.44 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.82 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.82 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.82 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.82 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.82 C +ATOM 161 CG TYR C 20 2.955 4.667 -3.349 1.00 1.82 C +ATOM 162 CD1 TYR C 20 3.102 5.980 -2.908 1.00 1.01 C +ATOM 163 CD2 TYR C 20 1.761 4.311 -3.967 1.00 1.01 C +ATOM 164 CE1 TYR C 20 2.086 6.914 -3.077 1.00 1.01 C +ATOM 165 CE2 TYR C 20 0.738 5.237 -4.142 1.00 1.01 C +ATOM 166 CZ TYR C 20 0.909 6.534 -3.694 1.00 1.01 C +ATOM 167 OH TYR C 20 -0.101 7.454 -3.864 1.00 1.01 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.38 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.38 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.38 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.38 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.38 C +ATOM 178 CG HIS C 22 9.727 6.145 -4.275 1.00 1.38 C +ATOM 179 ND1 HIS C 22 8.393 5.988 -4.580 1.00 1.06 N +ATOM 180 CD2 HIS C 22 9.841 7.359 -3.686 1.00 1.06 C +ATOM 181 CE1 HIS C 22 7.728 7.063 -4.193 1.00 1.06 C +ATOM 182 NE2 HIS C 22 8.584 7.911 -3.647 1.00 1.06 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.640 4.900 -0.486 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.396 6.654 -0.949 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.530 5.920 -0.274 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.72 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.72 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.72 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.72 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.72 C +ATOM 196 CG1 ILE C 24 6.081 -0.374 1.961 1.00 1.72 C +ATOM 197 CG2 ILE C 24 5.286 1.328 0.274 1.00 1.72 C +ATOM 198 CD1 ILE C 24 4.808 -0.321 2.795 1.00 1.58 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.03 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.03 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.03 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.03 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.03 C +ATOM 204 CG ARG C 25 11.024 -2.433 -1.470 1.00 1.03 C +ATOM 205 CD ARG C 25 12.224 -2.342 -2.402 1.00 0.71 C +ATOM 206 NE ARG C 25 13.482 -2.501 -1.678 1.00 0.30 N +ATOM 207 CZ ARG C 25 13.971 -3.663 -1.254 1.00 -0.30 C +ATOM 208 NH1 ARG C 25 13.315 -4.796 -1.475 1.00 -0.30 N +ATOM 209 NH2 ARG C 25 15.126 -3.693 -0.605 1.00 -0.30 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.02 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.02 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.02 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.02 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.02 C +ATOM 215 CG TRP C 26 5.630 -6.841 -1.597 1.00 2.02 C +ATOM 216 CD1 TRP C 26 4.778 -6.288 -2.513 1.00 1.63 C +ATOM 217 CD2 TRP C 26 4.849 -7.098 -0.426 1.00 1.63 C +ATOM 218 CE2 TRP C 26 3.530 -6.676 -0.703 1.00 1.63 C +ATOM 219 CE3 TRP C 26 5.137 -7.646 0.831 1.00 1.63 C +ATOM 220 NE1 TRP C 26 3.513 -6.186 -1.981 1.00 1.63 N +ATOM 221 CZ2 TRP C 26 2.499 -6.786 0.234 1.00 1.63 C +ATOM 222 CZ3 TRP C 26 4.110 -7.754 1.762 1.00 1.63 C +ATOM 223 CH2 TRP C 26 2.808 -7.325 1.456 1.00 1.63 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.69 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.69 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.69 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.69 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.69 C +ATOM 229 OG1 THR C 27 11.278 -7.766 2.391 1.00 1.69 O +ATOM 230 CG2 THR C 27 12.210 -5.934 1.134 1.00 1.69 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.35 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.35 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.35 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.35 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.35 C +ATOM 236 OG SER C 28 9.599 -13.485 1.146 1.00 0.35 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.66 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.66 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.66 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.66 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.66 C +ATOM 242 CG ASP C 29 8.222 -15.788 -2.492 1.00 0.66 C +ATOM 243 OD1 ASP C 29 9.042 -15.666 -1.557 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 8.010 -16.880 -3.062 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.12 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.12 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.12 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.12 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.12 C +ATOM 250 CG ASP C 30 7.540 -15.146 2.960 1.00 1.12 C +ATOM 251 OD1 ASP C 30 7.847 -13.934 2.976 1.00 -0.18 O +ATOM 252 OD2 ASP C 30 8.213 -16.018 3.551 1.00 -0.18 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.53 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.53 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.53 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.53 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.85 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.85 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.85 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.85 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.85 C +ATOM 262 CG ARG C 32 9.332 -11.190 5.041 1.00 0.85 C +ATOM 263 CD ARG C 32 10.693 -11.871 5.016 1.00 0.64 C +ATOM 264 NE ARG C 32 10.780 -12.938 6.009 1.00 -0.33 N +ATOM 265 CZ ARG C 32 11.910 -13.523 6.396 1.00 -0.42 C +ATOM 266 NH1 ARG C 32 13.076 -13.153 5.880 1.00 -0.42 N +ATOM 267 NH2 ARG C 32 11.875 -14.484 7.308 1.00 -0.42 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.96 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.96 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.96 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.96 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.96 C +ATOM 273 CG PHE C 33 6.168 -4.692 4.269 1.00 1.96 C +ATOM 274 CD1 PHE C 33 5.486 -5.646 5.014 1.00 1.49 C +ATOM 275 CD2 PHE C 33 6.240 -3.392 4.752 1.00 1.49 C +ATOM 276 CE1 PHE C 33 4.884 -5.308 6.224 1.00 1.49 C +ATOM 277 CE2 PHE C 33 5.641 -3.047 5.960 1.00 1.49 C +ATOM 278 CZ PHE C 33 4.962 -4.006 6.694 1.00 1.49 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.13 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.13 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.13 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.13 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.13 C +ATOM 284 CG GLN C 34 12.995 -2.158 3.971 1.00 1.13 C +ATOM 285 CD GLN C 34 14.410 -2.517 3.556 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.710 -2.633 2.364 1.00 -0.34 O +ATOM 287 NE2 GLN C 34 15.288 -2.696 4.537 1.00 -0.34 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.91 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.91 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.91 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.91 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.91 C +ATOM 293 CG LEU C 35 8.035 0.877 6.349 1.00 0.91 C +ATOM 294 CD1 LEU C 35 7.725 1.464 7.722 1.00 0.02 C +ATOM 295 CD2 LEU C 35 6.876 1.114 5.387 1.00 0.02 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.835 2.799 0.073 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.377 0.756 0.192 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 1.00 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 1.00 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 1.00 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 1.00 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 1.00 C +ATOM 308 CG GLN C 37 12.012 6.940 0.803 1.00 1.00 C +ATOM 309 CD GLN C 37 13.158 7.793 1.314 1.00 0.43 C +ATOM 310 OE1 GLN C 37 12.943 8.851 1.914 1.00 -0.59 O +ATOM 311 NE2 GLN C 37 14.385 7.340 1.080 1.00 -0.59 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.121 5.640 7.151 1.00 2.03 C +ATOM 318 CD PRO C 38 12.277 5.472 5.667 1.00 2.07 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.18 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.18 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.18 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.18 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.18 C +ATOM 324 CG GLU C 39 11.044 9.894 8.774 1.00 1.18 C +ATOM 325 CD GLU C 39 10.233 10.024 10.054 1.00 1.23 C +ATOM 326 OE1 GLU C 39 10.720 9.598 11.126 1.00 0.42 O +ATOM 327 OE2 GLU C 39 9.103 10.555 9.984 1.00 0.42 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.42 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.42 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.42 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.42 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.42 C +ATOM 333 CG GLU C 40 7.529 9.870 1.248 1.00 0.42 C +ATOM 334 CD GLU C 40 7.280 11.368 1.324 1.00 0.40 C +ATOM 335 OE1 GLU C 40 8.258 12.140 1.444 1.00 -0.30 O +ATOM 336 OE2 GLU C 40 6.098 11.772 1.263 1.00 -0.30 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.85 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.85 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.85 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.85 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.85 C +ATOM 342 CG1 VAL C 41 4.353 4.381 4.999 1.00 1.85 C +ATOM 343 CG2 VAL C 41 6.244 4.571 3.357 1.00 1.85 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.23 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.23 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.23 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.23 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.23 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.72 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.72 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.72 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.72 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.72 C +ATOM 354 CG ARG C 43 3.916 13.830 5.168 1.00 0.72 C +ATOM 355 CD ARG C 43 4.880 14.689 4.363 1.00 0.51 C +ATOM 356 NE ARG C 43 5.167 14.100 3.058 1.00 0.32 N +ATOM 357 CZ ARG C 43 4.315 14.069 2.036 1.00 0.33 C +ATOM 358 NH1 ARG C 43 3.102 14.597 2.149 1.00 0.33 N +ATOM 359 NH2 ARG C 43 4.680 13.507 0.893 1.00 0.33 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.35 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.35 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.35 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.35 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.35 C +ATOM 365 CG LEU C 44 2.505 9.380 1.516 1.00 0.35 C +ATOM 366 CD1 LEU C 44 2.922 8.226 0.611 1.00 0.49 C +ATOM 367 CD2 LEU C 44 1.587 10.345 0.773 1.00 0.49 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.654 6.503 8.626 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.481 6.576 9.980 1.00 1.29 C +ATOM 375 CD2 TRP C 45 -1.888 5.809 8.415 1.00 1.29 C +ATOM 376 CE2 TRP C 45 -2.410 5.491 9.689 1.00 1.29 C +ATOM 377 CE3 TRP C 45 -2.603 5.426 7.273 1.00 1.29 C +ATOM 378 NE1 TRP C 45 -1.534 5.970 10.625 1.00 1.29 N +ATOM 379 CZ2 TRP C 45 -3.617 4.806 9.850 1.00 1.29 C +ATOM 380 CZ3 TRP C 45 -3.804 4.744 7.436 1.00 1.29 C +ATOM 381 CH2 TRP C 45 -4.297 4.443 8.717 1.00 1.29 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.35 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.35 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.35 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.35 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.77 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.77 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.77 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.77 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.77 C +ATOM 391 CG GLU C 47 -0.658 14.126 4.106 1.00 0.77 C +ATOM 392 CD GLU C 47 0.013 14.239 2.746 1.00 0.76 C +ATOM 393 OE1 GLU C 47 0.972 15.031 2.606 1.00 -0.24 O +ATOM 394 OE2 GLU C 47 -0.425 13.530 1.812 1.00 -0.24 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.01 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.01 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.01 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.01 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.01 C +ATOM 400 CG GLU C 48 -5.521 7.612 4.502 1.00 1.01 C +ATOM 401 CD GLU C 48 -6.069 7.817 3.098 1.00 1.05 C +ATOM 402 OE1 GLU C 48 -7.124 7.231 2.767 1.00 0.18 O +ATOM 403 OE2 GLU C 48 -5.438 8.570 2.324 1.00 0.18 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.19 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.19 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.19 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.19 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.19 C +ATOM 409 CG LYS C 49 -4.992 7.649 9.396 1.00 1.19 C +ATOM 410 CD LYS C 49 -6.346 7.016 9.105 1.00 0.77 C +ATOM 411 CE LYS C 49 -7.114 6.722 10.387 1.00 0.13 C +ATOM 412 NZ LYS C 49 -8.432 6.076 10.108 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.20 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.20 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.20 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.20 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 422 CG LYS C 51 -3.690 11.686 13.026 1.00 1.28 C +ATOM 423 CD LYS C 51 -4.348 12.518 14.120 1.00 0.93 C +ATOM 424 CE LYS C 51 -5.560 11.809 14.710 1.00 0.58 C +ATOM 425 NZ LYS C 51 -6.179 12.598 15.816 1.00 0.24 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.61 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.61 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.61 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.61 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.61 C +ATOM 431 CG PRO C 52 -1.579 17.759 11.908 1.00 1.61 C +ATOM 432 CD PRO C 52 -2.453 16.542 11.812 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.75 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.75 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.75 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.75 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.75 C +ATOM 438 CG LYS C 53 1.935 17.389 14.782 1.00 0.75 C +ATOM 439 CD LYS C 53 1.844 17.824 16.239 1.00 0.33 C +ATOM 440 CE LYS C 53 1.739 19.337 16.367 1.00 0.16 C +ATOM 441 NZ LYS C 53 1.646 19.767 17.794 1.00 0.27 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.41 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.41 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.41 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.41 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.41 C +ATOM 447 CG MET C 54 1.756 9.539 11.093 1.00 1.41 C +ATOM 448 SD MET C 54 1.785 8.620 12.681 1.00 1.16 S +ATOM 449 CE MET C 54 0.062 8.835 13.207 1.00 0.71 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.35 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.35 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.35 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.35 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.35 C +ATOM 455 CG ASN C 55 6.786 11.026 14.169 1.00 1.35 C +ATOM 456 OD1 ASN C 55 6.474 9.957 14.699 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.959 12.145 14.863 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.26 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.26 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.26 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.26 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.26 C +ATOM 463 CG TRP C 56 9.526 5.288 11.312 1.00 1.26 C +ATOM 464 CD1 TRP C 56 10.719 4.982 11.906 1.00 1.10 C +ATOM 465 CD2 TRP C 56 8.897 4.039 11.009 1.00 1.10 C +ATOM 466 CE2 TRP C 56 9.766 3.016 11.448 1.00 1.10 C +ATOM 467 CE3 TRP C 56 7.681 3.685 10.409 1.00 1.10 C +ATOM 468 NE1 TRP C 56 10.869 3.617 11.991 1.00 1.10 N +ATOM 469 CZ2 TRP C 56 9.457 1.661 11.306 1.00 1.10 C +ATOM 470 CZ3 TRP C 56 7.375 2.336 10.268 1.00 1.10 C +ATOM 471 CH2 TRP C 56 8.262 1.342 10.715 1.00 1.10 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.51 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.51 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.51 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.51 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.51 C +ATOM 477 CG LYS C 57 8.642 7.806 17.871 1.00 0.51 C +ATOM 478 CD LYS C 57 8.931 9.046 18.706 1.00 0.26 C +ATOM 479 CE LYS C 57 8.991 8.719 20.192 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.306 9.927 21.013 1.00 -0.01 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.23 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.23 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.23 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.23 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.23 C +ATOM 486 CG ASN C 58 3.954 9.041 17.246 1.00 1.23 C +ATOM 487 OD1 ASN C 58 4.619 8.691 18.224 1.00 0.09 O +ATOM 488 ND2 ASN C 58 3.588 10.302 17.043 1.00 0.09 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.78 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.78 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.78 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.78 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.78 C +ATOM 494 CG MET C 59 3.359 4.024 10.609 1.00 0.78 C +ATOM 495 SD MET C 59 3.767 4.435 8.868 1.00 0.74 S +ATOM 496 CE MET C 59 5.382 3.621 8.717 1.00 -0.33 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.36 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.36 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.36 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.36 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.36 C +ATOM 502 CG HIS C 60 8.264 1.066 14.947 1.00 1.36 C +ATOM 503 ND1 HIS C 60 8.268 -0.123 14.251 1.00 0.81 N +ATOM 504 CD2 HIS C 60 8.985 0.850 16.072 1.00 0.81 C +ATOM 505 CE1 HIS C 60 8.962 -1.021 14.929 1.00 0.81 C +ATOM 506 NE2 HIS C 60 9.408 -0.456 16.038 1.00 0.81 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.08 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.08 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.08 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.08 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.08 C +ATOM 512 CG ARG C 61 3.120 2.867 19.750 1.00 1.08 C +ATOM 513 CD ARG C 61 3.791 1.845 20.657 1.00 1.18 C +ATOM 514 NE ARG C 61 3.000 1.587 21.857 1.00 0.68 N +ATOM 515 CZ ARG C 61 1.934 0.792 21.906 1.00 0.56 C +ATOM 516 NH1 ARG C 61 1.509 0.160 20.818 1.00 0.56 N +ATOM 517 NH2 ARG C 61 1.288 0.629 23.051 1.00 0.56 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.942 -0.755 11.712 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.241 -0.722 10.914 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.840 -1.451 10.920 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.07 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.07 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.07 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.07 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.07 C +ATOM 536 CG ARG C 64 6.465 -1.841 17.877 1.00 1.07 C +ATOM 537 CD ARG C 64 7.341 -1.394 19.039 1.00 0.78 C +ATOM 538 NE ARG C 64 6.922 -0.096 19.561 1.00 0.58 N +ATOM 539 CZ ARG C 64 7.393 1.076 19.145 1.00 0.14 C +ATOM 540 NH1 ARG C 64 8.313 1.136 18.189 1.00 0.14 N +ATOM 541 NH2 ARG C 64 6.942 2.197 19.689 1.00 0.14 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.15 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.15 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.15 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.15 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.70 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.70 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.70 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.70 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.70 C +ATOM 551 CG TYR C 66 -0.617 -4.175 13.512 1.00 1.70 C +ATOM 552 CD1 TYR C 66 -1.915 -4.053 14.002 1.00 0.61 C +ATOM 553 CD2 TYR C 66 -0.212 -3.314 12.498 1.00 0.61 C +ATOM 554 CE1 TYR C 66 -2.788 -3.097 13.494 1.00 0.61 C +ATOM 555 CE2 TYR C 66 -1.077 -2.354 11.982 1.00 0.61 C +ATOM 556 CZ TYR C 66 -2.361 -2.253 12.486 1.00 0.61 C +ATOM 557 OH TYR C 66 -3.221 -1.305 11.979 1.00 0.61 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.40 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.40 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.40 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.40 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.40 C +ATOM 563 CG LYS C 67 5.030 -7.183 16.925 1.00 0.40 C +ATOM 564 CD LYS C 67 6.290 -6.946 17.747 1.00 0.57 C +ATOM 565 CE LYS C 67 7.472 -6.569 16.864 1.00 0.41 C +ATOM 566 NZ LYS C 67 8.706 -6.320 17.667 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.21 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.21 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.21 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.21 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.21 C +ATOM 572 CG LYS C 68 0.709 -7.268 21.495 1.00 -0.21 C +ATOM 573 CD LYS C 68 0.164 -6.383 22.609 1.00 0.23 C +ATOM 574 CE LYS C 68 1.278 -5.628 23.320 1.00 0.47 C +ATOM 575 NZ LYS C 68 0.762 -4.842 24.481 1.00 0.27 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.11 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.11 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.11 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.11 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.11 C +ATOM 581 CG LYS C 69 -3.748 -6.780 17.443 1.00 1.11 C +ATOM 582 CD LYS C 69 -4.314 -5.567 16.716 1.00 0.85 C +ATOM 583 CE LYS C 69 -4.780 -4.496 17.693 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.366 -3.318 16.986 1.00 0.47 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.32 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.32 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.32 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.32 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.384 -8.039 12.582 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.220 -7.264 10.480 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.235 -6.783 12.714 1.00 1.01 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.57 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.57 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.57 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.57 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.57 C +ATOM 602 CG1 ILE C 72 1.664 -6.327 9.649 1.00 1.57 C +ATOM 603 CG2 ILE C 72 3.961 -6.145 10.680 1.00 1.57 C +ATOM 604 CD1 ILE C 72 1.645 -4.892 9.140 1.00 1.44 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.229 -11.251 11.869 1.00 1.11 C +ATOM 611 CD GLU C 73 6.366 -12.758 12.022 1.00 0.92 C +ATOM 612 OE1 GLU C 73 6.666 -13.445 11.019 1.00 -0.06 O +ATOM 613 OE2 GLU C 73 6.173 -13.255 13.153 1.00 -0.06 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.79 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.79 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.79 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.79 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.79 C +ATOM 619 OG1 THR C 74 8.874 -5.637 14.524 1.00 0.79 O +ATOM 620 CG2 THR C 74 11.084 -6.072 13.670 1.00 0.79 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.437 -9.688 8.964 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.984 -9.424 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.25 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.25 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.25 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.25 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.25 C +ATOM 633 CG LYS C 76 13.544 -10.535 15.386 1.00 0.25 C +ATOM 634 CD LYS C 76 13.779 -11.695 16.345 1.00 -0.08 C +ATOM 635 CE LYS C 76 12.580 -11.919 17.257 1.00 0.45 C +ATOM 636 NZ LYS C 76 12.813 -13.044 18.211 1.00 0.34 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.68 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.68 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.68 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.68 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.81 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.81 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.81 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.81 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.81 C +ATOM 646 CG LYS C 78 16.898 -8.004 8.289 1.00 0.81 C +ATOM 647 CD LYS C 78 18.079 -7.702 7.376 1.00 0.10 C +ATOM 648 CE LYS C 78 18.925 -8.943 7.126 1.00 0.65 C +ATOM 649 NZ LYS C 78 20.103 -8.644 6.258 1.00 0.14 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.66 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.66 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.66 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.66 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.66 C +ATOM 655 CG PRO C 79 18.399 -1.833 10.062 1.00 1.66 C +ATOM 656 CD PRO C 79 18.280 -3.290 9.720 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.41 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.41 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.41 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.41 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.41 C +ATOM 662 CG TYR C 80 13.771 1.247 7.983 1.00 1.41 C +ATOM 663 CD1 TYR C 80 13.103 2.182 8.771 1.00 1.28 C +ATOM 664 CD2 TYR C 80 15.127 1.440 7.742 1.00 1.28 C +ATOM 665 CE1 TYR C 80 13.769 3.280 9.305 1.00 1.28 C +ATOM 666 CE2 TYR C 80 15.803 2.534 8.270 1.00 1.28 C +ATOM 667 CZ TYR C 80 15.117 3.447 9.050 1.00 1.28 C +ATOM 668 OH TYR C 80 15.781 4.533 9.575 1.00 1.28 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.59 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.59 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.59 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.59 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.59 C +ATOM 674 CG GLN C 81 13.630 -5.110 5.879 1.00 0.59 C +ATOM 675 CD GLN C 81 14.608 -6.174 5.415 1.00 0.53 C +ATOM 676 OE1 GLN C 81 14.229 -7.326 5.185 1.00 -0.20 O +ATOM 677 NE2 GLN C 81 15.874 -5.795 5.276 1.00 -0.20 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 683 CG TYR C 82 7.843 -4.020 9.910 1.00 1.67 C +ATOM 684 CD1 TYR C 82 7.733 -4.121 11.295 1.00 1.41 C +ATOM 685 CD2 TYR C 82 8.395 -2.860 9.376 1.00 1.41 C +ATOM 686 CE1 TYR C 82 8.161 -3.092 12.127 1.00 1.41 C +ATOM 687 CE2 TYR C 82 8.827 -1.825 10.199 1.00 1.41 C +ATOM 688 CZ TYR C 82 8.707 -1.950 11.571 1.00 1.41 C +ATOM 689 OH TYR C 82 9.132 -0.929 12.390 1.00 1.41 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.13 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.13 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.13 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.13 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.13 C +ATOM 695 CG ARG C 83 6.549 -11.640 7.293 1.00 1.13 C +ATOM 696 CD ARG C 83 7.325 -12.903 7.641 1.00 0.95 C +ATOM 697 NE ARG C 83 6.773 -14.076 6.970 1.00 0.74 N +ATOM 698 CZ ARG C 83 7.140 -15.331 7.214 1.00 -0.27 C +ATOM 699 NH1 ARG C 83 8.071 -15.601 8.122 1.00 -0.27 N +ATOM 700 NH2 ARG C 83 6.572 -16.324 6.545 1.00 -0.27 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.176 -8.146 5.936 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.010 -7.852 6.631 1.00 0.98 C +ATOM 708 CD2 PHE C 84 1.758 -7.154 5.157 1.00 0.98 C +ATOM 709 CE1 PHE C 84 -0.569 -6.588 6.551 1.00 0.98 C +ATOM 710 CE2 PHE C 84 1.185 -5.888 5.071 1.00 0.98 C +ATOM 711 CZ PHE C 84 0.021 -5.608 5.769 1.00 0.98 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.036 -14.163 11.328 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.868 -11.845 11.824 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.042 8.645 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.425 -16.974 8.252 1.00 0.28 O +ATOM 726 ND2 ASN C 86 -1.497 -15.907 9.914 1.00 0.28 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.62 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.62 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.62 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.62 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.62 C +ATOM 732 CG TYR C 87 0.435 -11.001 1.770 1.00 1.62 C +ATOM 733 CD1 TYR C 87 1.157 -11.587 0.733 1.00 1.24 C +ATOM 734 CD2 TYR C 87 -0.444 -9.970 1.458 1.00 1.24 C +ATOM 735 CE1 TYR C 87 1.007 -11.156 -0.581 1.00 1.24 C +ATOM 736 CE2 TYR C 87 -0.602 -9.530 0.148 1.00 1.24 C +ATOM 737 CZ TYR C 87 0.127 -10.129 -0.863 1.00 1.24 C +ATOM 738 OH TYR C 87 -0.026 -9.697 -2.162 1.00 1.24 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.11 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.11 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.11 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.11 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.11 C +ATOM 744 CG PRO C 88 -2.731 -14.299 -0.305 1.00 2.11 C +ATOM 745 CD PRO C 88 -1.564 -14.895 0.428 1.00 1.98 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.05 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.05 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.05 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.05 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.05 C +ATOM 751 CG GLU C 89 -4.110 -16.997 4.774 1.00 -0.05 C +ATOM 752 CD GLU C 89 -5.231 -17.713 4.036 1.00 0.19 C +ATOM 753 OE1 GLU C 89 -6.391 -17.667 4.502 1.00 -0.26 O +ATOM 754 OE2 GLU C 89 -4.945 -18.325 2.983 1.00 -0.26 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.19 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.19 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.19 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.19 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.19 C +ATOM 760 CG HIS C 90 -3.932 -9.648 5.157 1.00 0.19 C +ATOM 761 ND1 HIS C 90 -2.911 -10.287 4.487 1.00 -0.32 N +ATOM 762 CD2 HIS C 90 -3.937 -8.370 4.712 1.00 -0.32 C +ATOM 763 CE1 HIS C 90 -2.324 -9.428 3.670 1.00 -0.32 C +ATOM 764 NE2 HIS C 90 -2.928 -8.257 3.788 1.00 -0.32 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 0.91 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 0.91 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 0.91 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 0.91 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 0.91 C +ATOM 770 CG LEU C 91 -5.260 -9.108 1.145 1.00 0.91 C +ATOM 771 CD1 LEU C 91 -4.440 -8.999 -0.136 1.00 0.90 C +ATOM 772 CD2 LEU C 91 -5.784 -7.740 1.568 1.00 0.90 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.43 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.43 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.43 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.43 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.43 C +ATOM 778 CG HIS C 92 -8.504 -15.133 1.603 1.00 0.43 C +ATOM 779 ND1 HIS C 92 -8.579 -15.978 2.688 1.00 -0.12 N +ATOM 780 CD2 HIS C 92 -7.225 -15.193 1.162 1.00 -0.12 C +ATOM 781 CE1 HIS C 92 -7.393 -16.526 2.894 1.00 -0.12 C +ATOM 782 NE2 HIS C 92 -6.554 -16.067 1.982 1.00 -0.12 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.44 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.44 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.44 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.44 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.44 C +ATOM 788 CG HIS C 93 -10.923 -10.539 6.346 1.00 -0.44 C +ATOM 789 ND1 HIS C 93 -10.120 -10.956 7.385 1.00 -0.52 N +ATOM 790 CD2 HIS C 93 -10.390 -9.379 5.896 1.00 -0.52 C +ATOM 791 CE1 HIS C 93 -9.142 -10.082 7.556 1.00 -0.52 C +ATOM 792 NE2 HIS C 93 -9.284 -9.116 6.665 1.00 -0.52 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues/packed/1BC8_packed_1_3.pdb b/outputs/sc_fixed_residues/packed/1BC8_packed_1_3.pdb new file mode 100644 index 0000000..50ca754 --- /dev/null +++ b/outputs/sc_fixed_residues/packed/1BC8_packed_1_3.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.29 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.29 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.29 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.29 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.29 C +ATOM 6 CG PRO C 1 -14.731 15.109 7.323 1.00 0.29 C +ATOM 7 CD PRO C 1 -14.542 15.036 8.811 1.00 0.37 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.17 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.17 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.17 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.17 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.17 C +ATOM 13 CG ARG C 2 -10.785 9.842 9.561 1.00 -0.17 C +ATOM 14 CD ARG C 2 -9.695 9.685 10.612 1.00 -0.27 C +ATOM 15 NE ARG C 2 -10.107 8.784 11.685 1.00 -0.01 N +ATOM 16 CZ ARG C 2 -9.360 8.470 12.740 1.00 -0.09 C +ATOM 17 NH1 ARG C 2 -8.142 8.980 12.884 1.00 -0.09 N +ATOM 18 NH2 ARG C 2 -9.834 7.639 13.657 1.00 -0.09 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.51 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.51 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.51 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.51 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.51 C +ATOM 24 OG SER C 3 -9.480 5.869 4.282 1.00 0.51 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.84 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.84 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.84 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.84 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.84 C +ATOM 30 CG PRO C 4 -13.386 4.072 5.907 1.00 1.84 C +ATOM 31 CD PRO C 4 -12.849 5.416 5.506 1.00 1.84 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 37 CG1 ILE C 5 -6.975 2.192 4.564 1.00 1.31 C +ATOM 38 CG2 ILE C 5 -6.900 4.403 5.781 1.00 1.31 C +ATOM 39 CD1 ILE C 5 -6.292 2.591 3.263 1.00 0.74 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 2.00 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 2.00 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 2.00 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 2.00 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 2.00 C +ATOM 45 OG1 THR C 6 -7.195 -1.099 10.384 1.00 2.00 O +ATOM 46 CG2 THR C 6 -5.763 -1.712 8.546 1.00 2.00 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 2.00 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 2.00 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 2.00 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 2.00 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 2.00 C +ATOM 52 CG LEU C 7 -0.581 1.288 10.012 1.00 2.00 C +ATOM 53 CD1 LEU C 7 -0.159 2.571 9.305 1.00 2.00 C +ATOM 54 CD2 LEU C 7 0.126 1.155 11.357 1.00 2.00 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 2.00 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 2.00 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 2.00 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 2.00 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 2.00 C +ATOM 60 CG TRP C 8 -3.777 -4.162 8.568 1.00 2.00 C +ATOM 61 CD1 TRP C 8 -4.553 -4.026 9.686 1.00 2.00 C +ATOM 62 CD2 TRP C 8 -4.613 -4.753 7.568 1.00 2.00 C +ATOM 63 CE2 TRP C 8 -5.886 -4.947 8.150 1.00 2.00 C +ATOM 64 CE3 TRP C 8 -4.410 -5.135 6.236 1.00 2.00 C +ATOM 65 NE1 TRP C 8 -5.822 -4.496 9.440 1.00 2.00 N +ATOM 66 CZ2 TRP C 8 -6.951 -5.509 7.442 1.00 2.00 C +ATOM 67 CZ3 TRP C 8 -5.472 -5.694 5.534 1.00 2.00 C +ATOM 68 CH2 TRP C 8 -6.726 -5.875 6.141 1.00 2.00 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 2.00 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 2.00 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 2.00 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 2.00 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 2.00 C +ATOM 74 CG GLN C 9 -6.909 -2.875 5.541 1.00 2.00 C +ATOM 75 CD GLN C 9 -8.335 -2.543 5.938 1.00 2.00 C +ATOM 76 OE1 GLN C 9 -8.761 -1.386 5.866 1.00 2.00 O +ATOM 77 NE2 GLN C 9 -9.083 -3.556 6.361 1.00 2.00 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 2.00 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 2.00 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 2.00 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 2.00 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 2.00 C +ATOM 83 CG PHE C 10 -1.997 3.703 4.436 1.00 2.00 C +ATOM 84 CD1 PHE C 10 -2.486 4.616 3.511 1.00 2.00 C +ATOM 85 CD2 PHE C 10 -0.682 3.825 4.866 1.00 2.00 C +ATOM 86 CE1 PHE C 10 -1.676 5.637 3.020 1.00 2.00 C +ATOM 87 CE2 PHE C 10 0.134 4.843 4.380 1.00 2.00 C +ATOM 88 CZ PHE C 10 -0.365 5.748 3.456 1.00 2.00 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 2.00 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 2.00 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 2.00 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 2.00 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 2.00 C +ATOM 94 CG LEU C 11 1.589 -0.188 6.070 1.00 2.00 C +ATOM 95 CD1 LEU C 11 2.243 -1.078 7.122 1.00 2.00 C +ATOM 96 CD2 LEU C 11 2.559 0.888 5.594 1.00 2.00 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 2.00 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 2.00 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 2.00 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 2.00 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 2.00 C +ATOM 102 CG LEU C 12 -2.049 -5.378 1.987 1.00 2.00 C +ATOM 103 CD1 LEU C 12 -0.596 -5.634 2.375 1.00 2.00 C +ATOM 104 CD2 LEU C 12 -2.997 -6.093 2.944 1.00 2.00 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 2.00 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 2.00 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 2.00 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 2.00 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 2.00 C +ATOM 110 CG GLN C 13 -4.767 1.018 -0.900 1.00 2.00 C +ATOM 111 CD GLN C 13 -5.949 1.232 0.027 1.00 2.00 C +ATOM 112 OE1 GLN C 13 -6.912 0.459 0.015 1.00 2.00 O +ATOM 113 NE2 GLN C 13 -5.884 2.283 0.836 1.00 2.00 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 2.00 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 2.00 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 2.00 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 2.00 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 2.00 C +ATOM 119 CG LEU C 14 1.141 3.321 0.690 1.00 2.00 C +ATOM 120 CD1 LEU C 14 2.012 3.745 1.868 1.00 2.00 C +ATOM 121 CD2 LEU C 14 0.963 4.474 -0.292 1.00 2.00 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 2.00 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 2.00 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 2.00 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 2.00 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 2.00 C +ATOM 127 CG LEU C 15 3.774 -3.392 -0.075 1.00 2.00 C +ATOM 128 CD1 LEU C 15 4.819 -2.373 -0.518 1.00 2.00 C +ATOM 129 CD2 LEU C 15 3.640 -3.403 1.444 1.00 2.00 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.81 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.81 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.81 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.81 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.81 C +ATOM 135 OG SER C 16 -1.908 -3.349 -3.428 1.00 0.81 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.433 2.952 -7.491 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.362 2.874 -8.323 1.00 0.08 O +ATOM 143 OD2 ASP C 17 -0.480 3.801 -7.581 1.00 0.08 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.00 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.00 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.00 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.00 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.00 C +ATOM 149 CG PRO C 18 3.419 -0.339 -10.192 1.00 2.00 C +ATOM 150 CD PRO C 18 2.224 0.088 -9.388 1.00 2.13 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.46 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.46 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.46 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.46 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.46 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.82 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.82 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.82 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.82 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.82 C +ATOM 161 CG TYR C 20 2.957 4.670 -3.346 1.00 1.82 C +ATOM 162 CD1 TYR C 20 3.104 5.979 -2.891 1.00 1.01 C +ATOM 163 CD2 TYR C 20 1.766 4.321 -3.973 1.00 1.01 C +ATOM 164 CE1 TYR C 20 2.089 6.916 -3.057 1.00 1.01 C +ATOM 165 CE2 TYR C 20 0.745 5.250 -4.145 1.00 1.01 C +ATOM 166 CZ TYR C 20 0.915 6.542 -3.685 1.00 1.01 C +ATOM 167 OH TYR C 20 -0.092 7.466 -3.852 1.00 1.01 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.67 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.67 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.67 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.67 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.67 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.38 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.38 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.38 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.38 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.38 C +ATOM 178 CG HIS C 22 9.730 6.147 -4.271 1.00 1.38 C +ATOM 179 ND1 HIS C 22 8.392 5.986 -4.560 1.00 1.07 N +ATOM 180 CD2 HIS C 22 9.849 7.366 -3.694 1.00 1.07 C +ATOM 181 CE1 HIS C 22 7.731 7.064 -4.173 1.00 1.07 C +ATOM 182 NE2 HIS C 22 8.592 7.917 -3.644 1.00 1.07 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.51 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.51 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.51 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.51 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.51 C +ATOM 188 CG1 ILE C 23 6.638 4.897 -0.477 1.00 1.51 C +ATOM 189 CG2 ILE C 23 8.391 6.650 -0.956 1.00 1.51 C +ATOM 190 CD1 ILE C 23 5.528 5.916 -0.259 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.67 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.67 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.67 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.67 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.67 C +ATOM 196 CG1 ILE C 24 6.099 -0.361 1.992 1.00 1.67 C +ATOM 197 CG2 ILE C 24 5.279 1.291 0.268 1.00 1.67 C +ATOM 198 CD1 ILE C 24 4.830 -0.304 2.831 1.00 1.58 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.04 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.04 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.04 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.04 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.04 C +ATOM 204 CG ARG C 25 11.024 -2.451 -1.473 1.00 1.04 C +ATOM 205 CD ARG C 25 12.224 -2.343 -2.403 1.00 0.72 C +ATOM 206 NE ARG C 25 13.483 -2.489 -1.678 1.00 0.31 N +ATOM 207 CZ ARG C 25 13.975 -3.644 -1.238 1.00 -0.29 C +ATOM 208 NH1 ARG C 25 13.320 -4.781 -1.442 1.00 -0.29 N +ATOM 209 NH2 ARG C 25 15.130 -3.662 -0.589 1.00 -0.29 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.01 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.01 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.01 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.01 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.01 C +ATOM 215 CG TRP C 26 5.631 -6.832 -1.608 1.00 2.01 C +ATOM 216 CD1 TRP C 26 4.784 -6.294 -2.537 1.00 1.63 C +ATOM 217 CD2 TRP C 26 4.845 -7.063 -0.435 1.00 1.63 C +ATOM 218 CE2 TRP C 26 3.528 -6.643 -0.724 1.00 1.63 C +ATOM 219 CE3 TRP C 26 5.127 -7.587 0.834 1.00 1.63 C +ATOM 220 NE1 TRP C 26 3.518 -6.178 -2.011 1.00 1.63 N +ATOM 221 CZ2 TRP C 26 2.494 -6.730 0.212 1.00 1.63 C +ATOM 222 CZ3 TRP C 26 4.097 -7.673 1.763 1.00 1.63 C +ATOM 223 CH2 TRP C 26 2.797 -7.246 1.445 1.00 1.63 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.67 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.67 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.67 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.67 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.67 C +ATOM 229 OG1 THR C 27 11.287 -7.782 2.392 1.00 1.67 O +ATOM 230 CG2 THR C 27 12.193 -5.932 1.143 1.00 1.67 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.34 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.34 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.34 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.34 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.34 C +ATOM 236 OG SER C 28 9.626 -13.490 1.143 1.00 0.34 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.65 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.65 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.65 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.65 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.65 C +ATOM 242 CG ASP C 29 8.231 -15.783 -2.494 1.00 0.65 C +ATOM 243 OD1 ASP C 29 9.079 -15.649 -1.586 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 7.997 -16.884 -3.038 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.14 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.14 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.14 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.14 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.14 C +ATOM 250 CG ASP C 30 7.527 -15.143 2.979 1.00 1.14 C +ATOM 251 OD1 ASP C 30 7.929 -13.965 2.869 1.00 -0.21 O +ATOM 252 OD2 ASP C 30 8.094 -15.981 3.714 1.00 -0.21 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.53 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.53 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.53 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.53 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.85 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.85 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.85 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.85 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.85 C +ATOM 262 CG ARG C 32 9.316 -11.218 5.015 1.00 0.85 C +ATOM 263 CD ARG C 32 10.668 -11.918 4.973 1.00 0.64 C +ATOM 264 NE ARG C 32 10.739 -13.011 5.939 1.00 -0.32 N +ATOM 265 CZ ARG C 32 11.867 -13.571 6.367 1.00 -0.47 C +ATOM 266 NH1 ARG C 32 13.045 -13.151 5.922 1.00 -0.47 N +ATOM 267 NH2 ARG C 32 11.816 -14.560 7.248 1.00 -0.47 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.97 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.97 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.97 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.97 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.97 C +ATOM 273 CG PHE C 33 6.169 -4.690 4.269 1.00 1.97 C +ATOM 274 CD1 PHE C 33 5.468 -5.637 5.005 1.00 1.53 C +ATOM 275 CD2 PHE C 33 6.261 -3.395 4.761 1.00 1.53 C +ATOM 276 CE1 PHE C 33 4.866 -5.298 6.214 1.00 1.53 C +ATOM 277 CE2 PHE C 33 5.662 -3.049 5.969 1.00 1.53 C +ATOM 278 CZ PHE C 33 4.965 -4.001 6.694 1.00 1.53 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.09 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.09 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.09 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.09 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.09 C +ATOM 284 CG GLN C 34 13.000 -2.185 4.000 1.00 1.09 C +ATOM 285 CD GLN C 34 14.413 -2.542 3.578 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.696 -2.708 2.388 1.00 -0.30 O +ATOM 287 NE2 GLN C 34 15.309 -2.663 4.552 1.00 -0.30 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.90 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.90 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.90 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.90 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.90 C +ATOM 293 CG LEU C 35 8.028 0.886 6.342 1.00 0.90 C +ATOM 294 CD1 LEU C 35 7.728 1.457 7.724 1.00 0.01 C +ATOM 295 CD2 LEU C 35 6.871 1.153 5.385 1.00 0.01 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.826 2.815 0.072 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.396 0.754 0.192 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 1.00 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 1.00 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 1.00 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 1.00 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 1.00 C +ATOM 308 CG GLN C 37 12.015 6.946 0.806 1.00 1.00 C +ATOM 309 CD GLN C 37 13.187 7.744 1.345 1.00 0.42 C +ATOM 310 OE1 GLN C 37 13.005 8.767 2.012 1.00 -0.59 O +ATOM 311 NE2 GLN C 37 14.400 7.283 1.058 1.00 -0.59 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.04 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.04 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.04 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.04 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.04 C +ATOM 317 CG PRO C 38 12.122 5.635 7.148 1.00 2.04 C +ATOM 318 CD PRO C 38 12.280 5.454 5.665 1.00 2.06 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.18 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.18 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.18 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.18 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.18 C +ATOM 324 CG GLU C 39 11.043 9.895 8.774 1.00 1.18 C +ATOM 325 CD GLU C 39 10.217 9.951 10.049 1.00 1.16 C +ATOM 326 OE1 GLU C 39 10.714 9.520 11.114 1.00 0.42 O +ATOM 327 OE2 GLU C 39 9.063 10.430 9.983 1.00 0.42 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.41 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.41 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.41 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.41 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.41 C +ATOM 333 CG GLU C 40 7.519 9.852 1.246 1.00 0.41 C +ATOM 334 CD GLU C 40 7.282 11.353 1.295 1.00 0.38 C +ATOM 335 OE1 GLU C 40 8.264 12.120 1.415 1.00 -0.28 O +ATOM 336 OE2 GLU C 40 6.103 11.765 1.215 1.00 -0.28 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.85 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.85 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.85 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.85 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.85 C +ATOM 342 CG1 VAL C 41 4.352 4.380 4.994 1.00 1.85 C +ATOM 343 CG2 VAL C 41 6.249 4.572 3.358 1.00 1.85 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.23 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.23 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.23 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.23 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.23 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.72 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.72 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.72 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.72 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.72 C +ATOM 354 CG ARG C 43 3.924 13.840 5.189 1.00 0.72 C +ATOM 355 CD ARG C 43 4.856 14.664 4.312 1.00 0.55 C +ATOM 356 NE ARG C 43 5.064 14.039 3.009 1.00 0.32 N +ATOM 357 CZ ARG C 43 4.176 14.039 2.019 1.00 0.32 C +ATOM 358 NH1 ARG C 43 2.997 14.633 2.164 1.00 0.32 N +ATOM 359 NH2 ARG C 43 4.468 13.439 0.874 1.00 0.32 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.34 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.34 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.34 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.34 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.34 C +ATOM 365 CG LEU C 44 2.483 9.381 1.505 1.00 0.34 C +ATOM 366 CD1 LEU C 44 2.924 8.226 0.611 1.00 0.48 C +ATOM 367 CD2 LEU C 44 1.536 10.313 0.755 1.00 0.48 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.653 6.506 8.628 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.488 6.599 9.982 1.00 1.28 C +ATOM 375 CD2 TRP C 45 -1.877 5.794 8.421 1.00 1.28 C +ATOM 376 CE2 TRP C 45 -2.402 5.487 9.695 1.00 1.28 C +ATOM 377 CE3 TRP C 45 -2.581 5.387 7.280 1.00 1.28 C +ATOM 378 NE1 TRP C 45 -1.537 5.988 10.629 1.00 1.28 N +ATOM 379 CZ2 TRP C 45 -3.602 4.789 9.860 1.00 1.28 C +ATOM 380 CZ3 TRP C 45 -3.774 4.693 7.446 1.00 1.28 C +ATOM 381 CH2 TRP C 45 -4.270 4.402 8.728 1.00 1.28 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.56 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.56 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.56 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.56 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.76 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.76 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.76 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.76 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.76 C +ATOM 391 CG GLU C 47 -0.640 14.105 4.111 1.00 0.76 C +ATOM 392 CD GLU C 47 0.014 14.235 2.744 1.00 0.77 C +ATOM 393 OE1 GLU C 47 1.029 14.958 2.624 1.00 -0.20 O +ATOM 394 OE2 GLU C 47 -0.492 13.608 1.787 1.00 -0.20 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.01 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.01 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.01 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.01 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.01 C +ATOM 400 CG GLU C 48 -5.519 7.616 4.484 1.00 1.01 C +ATOM 401 CD GLU C 48 -6.061 7.839 3.081 1.00 1.05 C +ATOM 402 OE1 GLU C 48 -7.133 7.285 2.749 1.00 0.18 O +ATOM 403 OE2 GLU C 48 -5.406 8.573 2.307 1.00 0.18 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.18 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.18 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.18 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.18 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.18 C +ATOM 409 CG LYS C 49 -4.960 7.657 9.381 1.00 1.18 C +ATOM 410 CD LYS C 49 -6.298 7.007 9.053 1.00 0.78 C +ATOM 411 CE LYS C 49 -7.082 6.672 10.314 1.00 0.15 C +ATOM 412 NZ LYS C 49 -8.370 5.985 10.000 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.18 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.18 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.18 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.18 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 422 CG LYS C 51 -3.691 11.685 13.024 1.00 1.28 C +ATOM 423 CD LYS C 51 -4.349 12.513 14.120 1.00 0.93 C +ATOM 424 CE LYS C 51 -5.597 11.831 14.664 1.00 0.55 C +ATOM 425 NZ LYS C 51 -6.214 12.613 15.778 1.00 0.24 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.60 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.60 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.60 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.60 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.60 C +ATOM 431 CG PRO C 52 -1.590 17.757 11.899 1.00 1.60 C +ATOM 432 CD PRO C 52 -2.467 16.542 11.789 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.76 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.76 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.76 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.76 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.76 C +ATOM 438 CG LYS C 53 1.932 17.389 14.782 1.00 0.76 C +ATOM 439 CD LYS C 53 1.866 17.827 16.239 1.00 0.33 C +ATOM 440 CE LYS C 53 1.665 19.331 16.364 1.00 0.19 C +ATOM 441 NZ LYS C 53 1.578 19.762 17.791 1.00 0.27 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.40 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.40 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.40 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.40 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.40 C +ATOM 447 CG MET C 54 1.761 9.541 11.086 1.00 1.40 C +ATOM 448 SD MET C 54 1.816 8.619 12.671 1.00 1.16 S +ATOM 449 CE MET C 54 0.105 8.844 13.232 1.00 0.70 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.779 11.036 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.462 9.970 14.703 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.952 12.158 14.857 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.27 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.27 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.27 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.27 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.27 C +ATOM 463 CG TRP C 56 9.528 5.289 11.315 1.00 1.27 C +ATOM 464 CD1 TRP C 56 10.722 4.987 11.909 1.00 1.10 C +ATOM 465 CD2 TRP C 56 8.900 4.038 11.016 1.00 1.10 C +ATOM 466 CE2 TRP C 56 9.771 3.018 11.457 1.00 1.10 C +ATOM 467 CE3 TRP C 56 7.684 3.681 10.418 1.00 1.10 C +ATOM 468 NE1 TRP C 56 10.874 3.622 11.997 1.00 1.10 N +ATOM 469 CZ2 TRP C 56 9.464 1.662 11.319 1.00 1.10 C +ATOM 470 CZ3 TRP C 56 7.380 2.332 10.281 1.00 1.10 C +ATOM 471 CH2 TRP C 56 8.268 1.340 10.731 1.00 1.10 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.52 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.52 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.52 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.52 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.52 C +ATOM 477 CG LYS C 57 8.657 7.802 17.869 1.00 0.52 C +ATOM 478 CD LYS C 57 8.989 9.035 18.700 1.00 0.25 C +ATOM 479 CE LYS C 57 9.093 8.699 20.182 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.475 9.893 20.994 1.00 -0.03 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.23 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.23 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.23 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.23 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.23 C +ATOM 486 CG ASN C 58 3.953 9.040 17.247 1.00 1.23 C +ATOM 487 OD1 ASN C 58 4.631 8.692 18.217 1.00 0.08 O +ATOM 488 ND2 ASN C 58 3.570 10.297 17.056 1.00 0.08 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 494 CG MET C 59 3.377 4.012 10.611 1.00 0.77 C +ATOM 495 SD MET C 59 3.806 4.407 8.871 1.00 0.74 S +ATOM 496 CE MET C 59 5.420 3.587 8.746 1.00 -0.32 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.34 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.34 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.34 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.34 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.34 C +ATOM 502 CG HIS C 60 8.258 1.077 14.979 1.00 1.34 C +ATOM 503 ND1 HIS C 60 8.250 -0.132 14.317 1.00 0.81 N +ATOM 504 CD2 HIS C 60 8.983 0.887 16.106 1.00 0.81 C +ATOM 505 CE1 HIS C 60 8.942 -1.015 15.018 1.00 0.81 C +ATOM 506 NE2 HIS C 60 9.398 -0.422 16.108 1.00 0.81 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.10 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.10 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.10 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.10 C +ATOM 512 CG ARG C 61 3.166 2.856 19.780 1.00 1.10 C +ATOM 513 CD ARG C 61 3.890 1.857 20.672 1.00 1.18 C +ATOM 514 NE ARG C 61 3.126 1.563 21.882 1.00 0.69 N +ATOM 515 CZ ARG C 61 2.103 0.715 21.945 1.00 0.55 C +ATOM 516 NH1 ARG C 61 1.698 0.059 20.863 1.00 0.55 N +ATOM 517 NH2 ARG C 61 1.479 0.522 23.097 1.00 0.55 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.944 -0.748 11.715 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.238 -0.730 10.910 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.828 -1.426 10.928 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.06 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.06 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.06 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.06 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.06 C +ATOM 536 CG ARG C 64 6.474 -1.869 17.892 1.00 1.06 C +ATOM 537 CD ARG C 64 7.347 -1.444 19.065 1.00 0.78 C +ATOM 538 NE ARG C 64 6.953 -0.137 19.583 1.00 0.58 N +ATOM 539 CZ ARG C 64 7.470 1.023 19.187 1.00 0.07 C +ATOM 540 NH1 ARG C 64 8.416 1.060 18.256 1.00 0.07 N +ATOM 541 NH2 ARG C 64 7.038 2.153 19.726 1.00 0.07 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.15 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.15 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.15 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.15 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.70 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.70 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.70 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.70 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.70 C +ATOM 551 CG TYR C 66 -0.616 -4.174 13.513 1.00 1.70 C +ATOM 552 CD1 TYR C 66 -1.926 -4.076 13.975 1.00 0.63 C +ATOM 553 CD2 TYR C 66 -0.198 -3.287 12.527 1.00 0.63 C +ATOM 554 CE1 TYR C 66 -2.798 -3.119 13.467 1.00 0.63 C +ATOM 555 CE2 TYR C 66 -1.062 -2.326 12.011 1.00 0.63 C +ATOM 556 CZ TYR C 66 -2.358 -2.249 12.488 1.00 0.63 C +ATOM 557 OH TYR C 66 -3.217 -1.300 11.981 1.00 0.63 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.43 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.43 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.43 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.43 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.43 C +ATOM 563 CG LYS C 67 5.015 -7.141 16.930 1.00 0.43 C +ATOM 564 CD LYS C 67 6.291 -6.950 17.740 1.00 0.58 C +ATOM 565 CE LYS C 67 7.407 -6.350 16.895 1.00 0.36 C +ATOM 566 NZ LYS C 67 8.658 -6.156 17.686 1.00 0.64 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.25 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.25 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.25 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.25 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.25 C +ATOM 572 CG LYS C 68 -1.310 -8.694 21.813 1.00 -0.25 C +ATOM 573 CD LYS C 68 -1.769 -7.709 22.880 1.00 0.24 C +ATOM 574 CE LYS C 68 -2.712 -8.365 23.880 1.00 0.47 C +ATOM 575 NZ LYS C 68 -3.135 -7.413 24.950 1.00 0.43 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.11 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.11 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.11 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.11 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.11 C +ATOM 581 CG LYS C 69 -3.796 -6.802 17.444 1.00 1.11 C +ATOM 582 CD LYS C 69 -4.371 -5.592 16.718 1.00 0.86 C +ATOM 583 CE LYS C 69 -4.891 -4.547 17.696 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.466 -3.365 16.988 1.00 0.48 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.28 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.28 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.28 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.28 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.397 -8.046 12.554 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.194 -7.248 10.483 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.241 -6.788 12.704 1.00 1.00 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.56 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.56 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.56 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.56 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.56 C +ATOM 602 CG1 ILE C 72 1.680 -6.332 9.637 1.00 1.56 C +ATOM 603 CG2 ILE C 72 3.962 -6.138 10.699 1.00 1.56 C +ATOM 604 CD1 ILE C 72 1.680 -4.902 9.114 1.00 1.44 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.228 -11.252 11.869 1.00 1.11 C +ATOM 611 CD GLU C 73 6.367 -12.758 12.022 1.00 0.92 C +ATOM 612 OE1 GLU C 73 6.754 -13.434 11.042 1.00 -0.13 O +ATOM 613 OE2 GLU C 73 6.085 -13.266 13.130 1.00 -0.13 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.76 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.76 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.76 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.76 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.76 C +ATOM 619 OG1 THR C 74 8.902 -5.599 14.483 1.00 0.76 O +ATOM 620 CG2 THR C 74 11.114 -6.128 13.690 1.00 0.76 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.441 -9.683 8.965 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.986 -9.431 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.25 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.25 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.25 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.25 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.25 C +ATOM 633 CG LYS C 76 13.545 -10.533 15.388 1.00 0.25 C +ATOM 634 CD LYS C 76 13.803 -11.654 16.386 1.00 -0.08 C +ATOM 635 CE LYS C 76 12.615 -11.861 17.316 1.00 0.45 C +ATOM 636 NZ LYS C 76 12.858 -12.969 18.288 1.00 0.35 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.68 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.68 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.68 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.68 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.83 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.83 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.83 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.83 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.83 C +ATOM 646 CG LYS C 78 16.913 -7.987 8.261 1.00 0.83 C +ATOM 647 CD LYS C 78 18.048 -7.664 7.297 1.00 0.09 C +ATOM 648 CE LYS C 78 18.875 -8.901 6.971 1.00 0.62 C +ATOM 649 NZ LYS C 78 19.985 -8.590 6.021 1.00 0.13 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.66 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.66 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.66 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.66 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.66 C +ATOM 655 CG PRO C 79 18.399 -1.832 10.063 1.00 1.66 C +ATOM 656 CD PRO C 79 18.279 -3.290 9.723 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 662 CG TYR C 80 13.787 1.238 7.981 1.00 1.42 C +ATOM 663 CD1 TYR C 80 13.131 2.187 8.762 1.00 1.26 C +ATOM 664 CD2 TYR C 80 15.147 1.408 7.745 1.00 1.26 C +ATOM 665 CE1 TYR C 80 13.812 3.277 9.294 1.00 1.26 C +ATOM 666 CE2 TYR C 80 15.838 2.494 8.271 1.00 1.26 C +ATOM 667 CZ TYR C 80 15.163 3.422 9.043 1.00 1.26 C +ATOM 668 OH TYR C 80 15.843 4.499 9.567 1.00 1.26 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.57 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.57 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.57 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.57 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.57 C +ATOM 674 CG GLN C 81 13.605 -5.129 5.856 1.00 0.57 C +ATOM 675 CD GLN C 81 14.604 -6.181 5.414 1.00 0.52 C +ATOM 676 OE1 GLN C 81 14.235 -7.325 5.129 1.00 -0.27 O +ATOM 677 NE2 GLN C 81 15.876 -5.803 5.354 1.00 -0.27 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 683 CG TYR C 82 7.840 -4.027 9.919 1.00 1.67 C +ATOM 684 CD1 TYR C 82 7.720 -4.135 11.303 1.00 1.41 C +ATOM 685 CD2 TYR C 82 8.399 -2.865 9.397 1.00 1.41 C +ATOM 686 CE1 TYR C 82 8.146 -3.113 12.144 1.00 1.41 C +ATOM 687 CE2 TYR C 82 8.828 -1.836 10.228 1.00 1.41 C +ATOM 688 CZ TYR C 82 8.698 -1.969 11.599 1.00 1.41 C +ATOM 689 OH TYR C 82 9.122 -0.954 12.427 1.00 1.41 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.16 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.16 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.16 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.16 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.16 C +ATOM 695 CG ARG C 83 6.564 -11.635 7.273 1.00 1.16 C +ATOM 696 CD ARG C 83 7.334 -12.900 7.627 1.00 0.97 C +ATOM 697 NE ARG C 83 6.817 -14.063 6.912 1.00 0.76 N +ATOM 698 CZ ARG C 83 7.267 -15.306 7.062 1.00 -0.25 C +ATOM 699 NH1 ARG C 83 8.255 -15.572 7.908 1.00 -0.25 N +ATOM 700 NH2 ARG C 83 6.724 -16.291 6.361 1.00 -0.25 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.202 -8.136 5.919 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.034 -7.816 6.601 1.00 0.99 C +ATOM 708 CD2 PHE C 84 1.808 -7.161 5.138 1.00 0.99 C +ATOM 709 CE1 PHE C 84 -0.521 -6.542 6.506 1.00 0.99 C +ATOM 710 CE2 PHE C 84 1.259 -5.885 5.038 1.00 0.99 C +ATOM 711 CZ PHE C 84 0.094 -5.579 5.722 1.00 0.99 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.042 -14.162 11.332 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.864 -11.840 11.821 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.043 8.643 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.398 -16.957 8.255 1.00 0.30 O +ATOM 726 ND2 ASN C 86 -1.527 -15.930 9.906 1.00 0.30 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.61 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.61 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.61 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.61 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.61 C +ATOM 732 CG TYR C 87 0.427 -10.992 1.774 1.00 1.61 C +ATOM 733 CD1 TYR C 87 1.140 -11.574 0.728 1.00 1.24 C +ATOM 734 CD2 TYR C 87 -0.450 -9.955 1.475 1.00 1.24 C +ATOM 735 CE1 TYR C 87 0.983 -11.134 -0.582 1.00 1.24 C +ATOM 736 CE2 TYR C 87 -0.615 -9.507 0.168 1.00 1.24 C +ATOM 737 CZ TYR C 87 0.104 -10.102 -0.852 1.00 1.24 C +ATOM 738 OH TYR C 87 -0.055 -9.663 -2.147 1.00 1.24 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.07 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.07 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.07 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.07 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.07 C +ATOM 744 CG PRO C 88 -2.751 -14.301 -0.302 1.00 2.07 C +ATOM 745 CD PRO C 88 -1.583 -14.908 0.420 1.00 1.99 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.04 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.04 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.04 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.04 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.04 C +ATOM 751 CG GLU C 89 -4.071 -16.984 4.768 1.00 -0.04 C +ATOM 752 CD GLU C 89 -5.169 -17.727 4.024 1.00 0.19 C +ATOM 753 OE1 GLU C 89 -6.326 -17.739 4.503 1.00 -0.24 O +ATOM 754 OE2 GLU C 89 -4.870 -18.303 2.954 1.00 -0.24 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.31 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.31 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.31 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.31 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.31 C +ATOM 760 CG HIS C 90 -3.845 -9.752 5.170 1.00 0.31 C +ATOM 761 ND1 HIS C 90 -2.830 -10.481 4.588 1.00 -0.31 N +ATOM 762 CD2 HIS C 90 -3.754 -8.501 4.661 1.00 -0.31 C +ATOM 763 CE1 HIS C 90 -2.155 -9.700 3.761 1.00 -0.31 C +ATOM 764 NE2 HIS C 90 -2.695 -8.494 3.786 1.00 -0.31 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 1.00 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 1.00 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 1.00 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 1.00 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 1.00 C +ATOM 770 CG LEU C 91 -5.213 -9.171 1.170 1.00 1.00 C +ATOM 771 CD1 LEU C 91 -4.390 -9.066 -0.109 1.00 0.90 C +ATOM 772 CD2 LEU C 91 -5.670 -7.791 1.633 1.00 0.90 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.43 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.43 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.43 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.43 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.43 C +ATOM 778 CG HIS C 92 -8.505 -15.133 1.604 1.00 0.43 C +ATOM 779 ND1 HIS C 92 -8.585 -15.988 2.682 1.00 -0.12 N +ATOM 780 CD2 HIS C 92 -7.223 -15.187 1.171 1.00 -0.12 C +ATOM 781 CE1 HIS C 92 -7.398 -16.535 2.891 1.00 -0.12 C +ATOM 782 NE2 HIS C 92 -6.555 -16.065 1.988 1.00 -0.12 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.45 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.45 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.45 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.45 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.45 C +ATOM 788 CG HIS C 93 -10.923 -10.540 6.346 1.00 -0.45 C +ATOM 789 ND1 HIS C 93 -10.126 -10.952 7.391 1.00 -0.52 N +ATOM 790 CD2 HIS C 93 -10.386 -9.383 5.892 1.00 -0.52 C +ATOM 791 CE1 HIS C 93 -9.146 -10.079 7.561 1.00 -0.52 C +ATOM 792 NE2 HIS C 93 -9.281 -9.118 6.664 1.00 -0.52 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues/packed/1BC8_packed_1_4.pdb b/outputs/sc_fixed_residues/packed/1BC8_packed_1_4.pdb new file mode 100644 index 0000000..aead948 --- /dev/null +++ b/outputs/sc_fixed_residues/packed/1BC8_packed_1_4.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.30 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.30 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.30 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.30 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.30 C +ATOM 6 CG PRO C 1 -14.760 15.113 7.351 1.00 0.30 C +ATOM 7 CD PRO C 1 -14.541 15.001 8.832 1.00 0.38 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.20 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.20 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.20 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.20 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.20 C +ATOM 13 CG ARG C 2 -10.794 9.860 9.571 1.00 -0.20 C +ATOM 14 CD ARG C 2 -9.697 9.682 10.612 1.00 -0.28 C +ATOM 15 NE ARG C 2 -10.130 8.823 11.710 1.00 -0.03 N +ATOM 16 CZ ARG C 2 -9.360 8.448 12.728 1.00 -0.13 C +ATOM 17 NH1 ARG C 2 -8.097 8.852 12.807 1.00 -0.13 N +ATOM 18 NH2 ARG C 2 -9.855 7.664 13.673 1.00 -0.13 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.43 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.43 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.43 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.43 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.43 C +ATOM 24 OG SER C 3 -9.512 5.895 4.228 1.00 0.43 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.84 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.84 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.84 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.84 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.84 C +ATOM 30 CG PRO C 4 -13.384 4.069 5.907 1.00 1.84 C +ATOM 31 CD PRO C 4 -12.843 5.410 5.502 1.00 1.83 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.31 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.31 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.31 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.31 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.31 C +ATOM 37 CG1 ILE C 5 -6.979 2.191 4.560 1.00 1.31 C +ATOM 38 CG2 ILE C 5 -6.896 4.399 5.782 1.00 1.31 C +ATOM 39 CD1 ILE C 5 -6.288 2.595 3.265 1.00 0.74 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 2.00 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 2.00 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 2.00 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 2.00 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 2.00 C +ATOM 45 OG1 THR C 6 -7.195 -1.099 10.384 1.00 2.00 O +ATOM 46 CG2 THR C 6 -5.763 -1.712 8.546 1.00 2.00 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 2.00 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 2.00 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 2.00 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 2.00 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 2.00 C +ATOM 52 CG LEU C 7 -0.581 1.288 10.012 1.00 2.00 C +ATOM 53 CD1 LEU C 7 -0.159 2.571 9.305 1.00 2.00 C +ATOM 54 CD2 LEU C 7 0.126 1.155 11.357 1.00 2.00 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 2.00 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 2.00 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 2.00 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 2.00 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 2.00 C +ATOM 60 CG TRP C 8 -3.777 -4.162 8.568 1.00 2.00 C +ATOM 61 CD1 TRP C 8 -4.553 -4.026 9.686 1.00 2.00 C +ATOM 62 CD2 TRP C 8 -4.613 -4.753 7.568 1.00 2.00 C +ATOM 63 CE2 TRP C 8 -5.886 -4.947 8.150 1.00 2.00 C +ATOM 64 CE3 TRP C 8 -4.410 -5.135 6.236 1.00 2.00 C +ATOM 65 NE1 TRP C 8 -5.822 -4.496 9.440 1.00 2.00 N +ATOM 66 CZ2 TRP C 8 -6.951 -5.509 7.442 1.00 2.00 C +ATOM 67 CZ3 TRP C 8 -5.472 -5.694 5.534 1.00 2.00 C +ATOM 68 CH2 TRP C 8 -6.726 -5.875 6.141 1.00 2.00 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 2.00 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 2.00 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 2.00 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 2.00 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 2.00 C +ATOM 74 CG GLN C 9 -6.909 -2.875 5.541 1.00 2.00 C +ATOM 75 CD GLN C 9 -8.335 -2.543 5.938 1.00 2.00 C +ATOM 76 OE1 GLN C 9 -8.761 -1.386 5.866 1.00 2.00 O +ATOM 77 NE2 GLN C 9 -9.083 -3.556 6.361 1.00 2.00 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 2.00 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 2.00 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 2.00 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 2.00 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 2.00 C +ATOM 83 CG PHE C 10 -1.997 3.703 4.436 1.00 2.00 C +ATOM 84 CD1 PHE C 10 -2.486 4.616 3.511 1.00 2.00 C +ATOM 85 CD2 PHE C 10 -0.682 3.825 4.866 1.00 2.00 C +ATOM 86 CE1 PHE C 10 -1.676 5.637 3.020 1.00 2.00 C +ATOM 87 CE2 PHE C 10 0.134 4.843 4.380 1.00 2.00 C +ATOM 88 CZ PHE C 10 -0.365 5.748 3.456 1.00 2.00 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 2.00 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 2.00 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 2.00 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 2.00 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 2.00 C +ATOM 94 CG LEU C 11 1.589 -0.188 6.070 1.00 2.00 C +ATOM 95 CD1 LEU C 11 2.243 -1.078 7.122 1.00 2.00 C +ATOM 96 CD2 LEU C 11 2.559 0.888 5.594 1.00 2.00 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 2.00 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 2.00 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 2.00 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 2.00 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 2.00 C +ATOM 102 CG LEU C 12 -2.049 -5.378 1.987 1.00 2.00 C +ATOM 103 CD1 LEU C 12 -0.596 -5.634 2.375 1.00 2.00 C +ATOM 104 CD2 LEU C 12 -2.997 -6.093 2.944 1.00 2.00 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 2.00 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 2.00 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 2.00 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 2.00 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 2.00 C +ATOM 110 CG GLN C 13 -4.767 1.018 -0.900 1.00 2.00 C +ATOM 111 CD GLN C 13 -5.949 1.232 0.027 1.00 2.00 C +ATOM 112 OE1 GLN C 13 -6.912 0.459 0.015 1.00 2.00 O +ATOM 113 NE2 GLN C 13 -5.884 2.283 0.836 1.00 2.00 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 2.00 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 2.00 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 2.00 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 2.00 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 2.00 C +ATOM 119 CG LEU C 14 1.141 3.321 0.690 1.00 2.00 C +ATOM 120 CD1 LEU C 14 2.012 3.745 1.868 1.00 2.00 C +ATOM 121 CD2 LEU C 14 0.963 4.474 -0.292 1.00 2.00 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 2.00 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 2.00 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 2.00 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 2.00 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 2.00 C +ATOM 127 CG LEU C 15 3.774 -3.392 -0.075 1.00 2.00 C +ATOM 128 CD1 LEU C 15 4.819 -2.373 -0.518 1.00 2.00 C +ATOM 129 CD2 LEU C 15 3.640 -3.403 1.444 1.00 2.00 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.84 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.84 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.84 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.84 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.84 C +ATOM 135 OG SER C 16 -1.911 -3.381 -3.458 1.00 0.84 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.436 2.953 -7.490 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.377 2.887 -8.310 1.00 0.08 O +ATOM 143 OD2 ASP C 17 -0.485 3.792 -7.590 1.00 0.08 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.03 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.03 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.03 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.03 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.03 C +ATOM 149 CG PRO C 18 3.430 -0.352 -10.190 1.00 2.03 C +ATOM 150 CD PRO C 18 2.231 0.062 -9.386 1.00 2.13 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.40 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.40 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.40 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.40 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.40 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.82 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.82 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.82 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.82 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.82 C +ATOM 161 CG TYR C 20 2.957 4.670 -3.346 1.00 1.82 C +ATOM 162 CD1 TYR C 20 3.102 5.978 -2.890 1.00 1.01 C +ATOM 163 CD2 TYR C 20 1.767 4.321 -3.976 1.00 1.01 C +ATOM 164 CE1 TYR C 20 2.087 6.914 -3.057 1.00 1.01 C +ATOM 165 CE2 TYR C 20 0.745 5.249 -4.148 1.00 1.01 C +ATOM 166 CZ TYR C 20 0.915 6.541 -3.686 1.00 1.01 C +ATOM 167 OH TYR C 20 -0.094 7.464 -3.854 1.00 1.01 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.37 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.37 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.37 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.37 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.37 C +ATOM 178 CG HIS C 22 9.720 6.141 -4.284 1.00 1.37 C +ATOM 179 ND1 HIS C 22 8.381 5.956 -4.553 1.00 1.04 N +ATOM 180 CD2 HIS C 22 9.830 7.375 -3.737 1.00 1.04 C +ATOM 181 CE1 HIS C 22 7.711 7.035 -4.184 1.00 1.04 C +ATOM 182 NE2 HIS C 22 8.567 7.910 -3.686 1.00 1.04 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.640 4.900 -0.488 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.397 6.654 -0.948 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.529 5.918 -0.268 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.72 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.72 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.72 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.72 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.72 C +ATOM 196 CG1 ILE C 24 6.081 -0.374 1.961 1.00 1.72 C +ATOM 197 CG2 ILE C 24 5.286 1.328 0.274 1.00 1.72 C +ATOM 198 CD1 ILE C 24 4.804 -0.324 2.788 1.00 1.57 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.04 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.04 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.04 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.04 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.04 C +ATOM 204 CG ARG C 25 11.024 -2.436 -1.470 1.00 1.04 C +ATOM 205 CD ARG C 25 12.225 -2.281 -2.392 1.00 0.72 C +ATOM 206 NE ARG C 25 13.484 -2.360 -1.656 1.00 0.30 N +ATOM 207 CZ ARG C 25 14.035 -3.487 -1.217 1.00 -0.28 C +ATOM 208 NH1 ARG C 25 13.447 -4.659 -1.432 1.00 -0.28 N +ATOM 209 NH2 ARG C 25 15.184 -3.444 -0.557 1.00 -0.28 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.02 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.02 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.02 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.02 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.02 C +ATOM 215 CG TRP C 26 5.631 -6.834 -1.606 1.00 2.02 C +ATOM 216 CD1 TRP C 26 4.782 -6.294 -2.533 1.00 1.63 C +ATOM 217 CD2 TRP C 26 4.846 -7.069 -0.432 1.00 1.63 C +ATOM 218 CE2 TRP C 26 3.529 -6.648 -0.719 1.00 1.63 C +ATOM 219 CE3 TRP C 26 5.130 -7.595 0.835 1.00 1.63 C +ATOM 220 NE1 TRP C 26 3.516 -6.181 -2.006 1.00 1.63 N +ATOM 221 CZ2 TRP C 26 2.496 -6.739 0.217 1.00 1.63 C +ATOM 222 CZ3 TRP C 26 4.100 -7.684 1.765 1.00 1.63 C +ATOM 223 CH2 TRP C 26 2.800 -7.257 1.449 1.00 1.63 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.69 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.69 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.69 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.69 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.69 C +ATOM 229 OG1 THR C 27 11.280 -7.769 2.391 1.00 1.69 O +ATOM 230 CG2 THR C 27 12.207 -5.934 1.135 1.00 1.69 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.34 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.34 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.34 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.34 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.34 C +ATOM 236 OG SER C 28 9.560 -13.476 1.150 1.00 0.34 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.62 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.62 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.62 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.62 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.62 C +ATOM 242 CG ASP C 29 8.280 -15.754 -2.505 1.00 0.62 C +ATOM 243 OD1 ASP C 29 9.114 -15.597 -1.588 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 8.099 -16.856 -3.068 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.14 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.14 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.14 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.14 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.14 C +ATOM 250 CG ASP C 30 7.522 -15.142 2.986 1.00 1.14 C +ATOM 251 OD1 ASP C 30 7.826 -13.930 3.009 1.00 -0.17 O +ATOM 252 OD2 ASP C 30 8.183 -16.012 3.593 1.00 -0.17 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.52 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.52 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.52 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.52 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.86 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.86 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.86 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.86 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.86 C +ATOM 262 CG ARG C 32 9.333 -11.187 5.044 1.00 0.86 C +ATOM 263 CD ARG C 32 10.701 -11.855 5.031 1.00 0.64 C +ATOM 264 NE ARG C 32 10.795 -12.911 6.034 1.00 -0.34 N +ATOM 265 CZ ARG C 32 11.922 -13.521 6.390 1.00 -0.39 C +ATOM 266 NH1 ARG C 32 13.079 -13.188 5.829 1.00 -0.39 N +ATOM 267 NH2 ARG C 32 11.893 -14.469 7.315 1.00 -0.39 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.95 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.95 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.95 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.95 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.95 C +ATOM 273 CG PHE C 33 6.165 -4.699 4.269 1.00 1.95 C +ATOM 274 CD1 PHE C 33 5.428 -5.641 4.977 1.00 1.46 C +ATOM 275 CD2 PHE C 33 6.289 -3.418 4.790 1.00 1.46 C +ATOM 276 CE1 PHE C 33 4.822 -5.310 6.187 1.00 1.46 C +ATOM 277 CE2 PHE C 33 5.686 -3.080 5.999 1.00 1.46 C +ATOM 278 CZ PHE C 33 4.953 -4.027 6.695 1.00 1.46 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.11 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.11 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.11 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.11 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.11 C +ATOM 284 CG GLN C 34 12.998 -2.173 3.988 1.00 1.11 C +ATOM 285 CD GLN C 34 14.409 -2.514 3.548 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.671 -2.718 2.358 1.00 -0.31 O +ATOM 287 NE2 GLN C 34 15.329 -2.578 4.505 1.00 -0.31 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.91 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.91 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.91 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.91 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.91 C +ATOM 293 CG LEU C 35 8.034 0.878 6.348 1.00 0.91 C +ATOM 294 CD1 LEU C 35 7.841 1.290 7.804 1.00 -0.15 C +ATOM 295 CD2 LEU C 35 6.839 1.304 5.503 1.00 -0.15 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.835 2.799 0.073 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.377 0.756 0.192 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 1.00 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 1.00 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 1.00 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 1.00 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 1.00 C +ATOM 308 CG GLN C 37 12.009 6.932 0.797 1.00 1.00 C +ATOM 309 CD GLN C 37 13.160 7.782 1.301 1.00 0.43 C +ATOM 310 OE1 GLN C 37 12.952 8.834 1.913 1.00 -0.59 O +ATOM 311 NE2 GLN C 37 14.384 7.332 1.046 1.00 -0.59 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.04 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.04 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.04 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.04 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.04 C +ATOM 317 CG PRO C 38 12.122 5.638 7.150 1.00 2.04 C +ATOM 318 CD PRO C 38 12.270 5.478 5.664 1.00 2.07 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.18 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.18 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.18 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.18 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.18 C +ATOM 324 CG GLU C 39 11.038 9.899 8.778 1.00 1.18 C +ATOM 325 CD GLU C 39 10.216 10.009 10.053 1.00 1.23 C +ATOM 326 OE1 GLU C 39 10.697 9.575 11.124 1.00 0.42 O +ATOM 327 OE2 GLU C 39 9.081 10.531 9.979 1.00 0.42 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.43 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.43 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.43 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.43 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.43 C +ATOM 333 CG GLU C 40 7.524 9.860 1.247 1.00 0.43 C +ATOM 334 CD GLU C 40 7.293 11.362 1.301 1.00 0.39 C +ATOM 335 OE1 GLU C 40 8.281 12.124 1.402 1.00 -0.30 O +ATOM 336 OE2 GLU C 40 6.115 11.780 1.242 1.00 -0.30 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.83 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.83 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.83 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.83 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.83 C +ATOM 342 CG1 VAL C 41 4.356 4.384 5.013 1.00 1.83 C +ATOM 343 CG2 VAL C 41 6.231 4.567 3.352 1.00 1.83 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.23 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.23 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.23 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.23 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.23 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.73 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.73 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.73 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.73 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.73 C +ATOM 354 CG ARG C 43 3.925 13.841 5.191 1.00 0.73 C +ATOM 355 CD ARG C 43 4.850 14.658 4.300 1.00 0.54 C +ATOM 356 NE ARG C 43 5.020 14.039 2.988 1.00 0.32 N +ATOM 357 CZ ARG C 43 4.106 14.047 2.022 1.00 0.33 C +ATOM 358 NH1 ARG C 43 2.934 14.644 2.203 1.00 0.33 N +ATOM 359 NH2 ARG C 43 4.365 13.453 0.867 1.00 0.33 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.30 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.30 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.30 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.30 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.30 C +ATOM 365 CG LEU C 44 2.550 9.376 1.540 1.00 0.30 C +ATOM 366 CD1 LEU C 44 2.927 8.226 0.613 1.00 0.45 C +ATOM 367 CD2 LEU C 44 1.692 10.401 0.807 1.00 0.45 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.650 6.514 8.634 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.476 6.608 9.987 1.00 1.28 C +ATOM 375 CD2 TRP C 45 -1.880 5.811 8.436 1.00 1.28 C +ATOM 376 CE2 TRP C 45 -2.400 5.509 9.714 1.00 1.28 C +ATOM 377 CE3 TRP C 45 -2.595 5.407 7.300 1.00 1.28 C +ATOM 378 NE1 TRP C 45 -1.525 6.006 10.642 1.00 1.28 N +ATOM 379 CZ2 TRP C 45 -3.604 4.821 9.888 1.00 1.28 C +ATOM 380 CZ3 TRP C 45 -3.792 4.723 7.475 1.00 1.28 C +ATOM 381 CH2 TRP C 45 -4.282 4.438 8.760 1.00 1.28 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.55 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.55 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.55 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.55 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.76 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.76 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.76 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.76 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.76 C +ATOM 391 CG GLU C 47 -0.669 14.139 4.102 1.00 0.76 C +ATOM 392 CD GLU C 47 -0.024 14.282 2.733 1.00 0.77 C +ATOM 393 OE1 GLU C 47 0.795 15.210 2.542 1.00 -0.60 O +ATOM 394 OE2 GLU C 47 -0.340 13.460 1.844 1.00 -0.60 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.01 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.01 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.01 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.01 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.01 C +ATOM 400 CG GLU C 48 -5.518 7.617 4.479 1.00 1.01 C +ATOM 401 CD GLU C 48 -6.055 7.843 3.074 1.00 1.05 C +ATOM 402 OE1 GLU C 48 -7.065 7.204 2.700 1.00 0.14 O +ATOM 403 OE2 GLU C 48 -5.461 8.666 2.342 1.00 0.14 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.19 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.19 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.19 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.19 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.19 C +ATOM 409 CG LYS C 49 -4.982 7.651 9.391 1.00 1.19 C +ATOM 410 CD LYS C 49 -6.333 7.004 9.119 1.00 0.78 C +ATOM 411 CE LYS C 49 -7.086 6.713 10.411 1.00 0.12 C +ATOM 412 NZ LYS C 49 -8.398 6.050 10.150 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.20 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.20 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.20 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.20 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.26 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.26 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.26 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.26 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.26 C +ATOM 422 CG LYS C 51 -3.692 11.673 13.005 1.00 1.26 C +ATOM 423 CD LYS C 51 -4.350 12.474 14.121 1.00 0.91 C +ATOM 424 CE LYS C 51 -5.553 11.742 14.702 1.00 0.57 C +ATOM 425 NZ LYS C 51 -6.196 12.520 15.802 1.00 0.23 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.61 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.61 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.61 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.61 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.61 C +ATOM 431 CG PRO C 52 -1.584 17.758 11.904 1.00 1.61 C +ATOM 432 CD PRO C 52 -2.460 16.543 11.801 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.75 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.75 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.75 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.75 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.75 C +ATOM 438 CG LYS C 53 1.933 17.389 14.782 1.00 0.75 C +ATOM 439 CD LYS C 53 1.806 17.819 16.238 1.00 0.32 C +ATOM 440 CE LYS C 53 1.630 19.326 16.364 1.00 0.19 C +ATOM 441 NZ LYS C 53 1.510 19.753 17.790 1.00 0.27 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.40 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.40 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.40 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.40 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.40 C +ATOM 447 CG MET C 54 1.764 9.542 11.083 1.00 1.40 C +ATOM 448 SD MET C 54 1.798 8.612 12.665 1.00 1.16 S +ATOM 449 CE MET C 54 0.076 8.824 13.197 1.00 0.71 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.790 11.021 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.471 9.951 14.695 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.974 12.135 14.868 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.26 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.26 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.26 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.26 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.26 C +ATOM 463 CG TRP C 56 9.523 5.286 11.308 1.00 1.26 C +ATOM 464 CD1 TRP C 56 10.719 4.976 11.894 1.00 1.09 C +ATOM 465 CD2 TRP C 56 8.888 4.039 11.008 1.00 1.09 C +ATOM 466 CE2 TRP C 56 9.757 3.013 11.441 1.00 1.09 C +ATOM 467 CE3 TRP C 56 7.667 3.689 10.415 1.00 1.09 C +ATOM 468 NE1 TRP C 56 10.865 3.611 11.977 1.00 1.09 N +ATOM 469 CZ2 TRP C 56 9.442 1.659 11.300 1.00 1.09 C +ATOM 470 CZ3 TRP C 56 7.356 2.342 10.275 1.00 1.09 C +ATOM 471 CH2 TRP C 56 8.242 1.345 10.716 1.00 1.09 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.52 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.52 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.52 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.52 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.52 C +ATOM 477 CG LYS C 57 8.651 7.803 17.870 1.00 0.52 C +ATOM 478 CD LYS C 57 8.912 9.048 18.709 1.00 0.25 C +ATOM 479 CE LYS C 57 8.975 8.719 20.194 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.143 9.947 21.027 1.00 -0.03 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.14 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.14 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.14 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.14 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.14 C +ATOM 486 CG ASN C 58 3.994 9.073 17.196 1.00 1.14 C +ATOM 487 OD1 ASN C 58 4.701 8.753 18.155 1.00 0.09 O +ATOM 488 ND2 ASN C 58 3.617 10.326 16.972 1.00 0.09 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 494 CG MET C 59 3.323 4.051 10.605 1.00 0.77 C +ATOM 495 SD MET C 59 3.731 4.465 8.865 1.00 0.74 S +ATOM 496 CE MET C 59 5.338 3.638 8.707 1.00 -0.34 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.37 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.37 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.37 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.37 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.37 C +ATOM 502 CG HIS C 60 8.267 1.061 14.929 1.00 1.37 C +ATOM 503 ND1 HIS C 60 8.263 -0.121 14.220 1.00 0.81 N +ATOM 504 CD2 HIS C 60 8.998 0.832 16.045 1.00 0.81 C +ATOM 505 CE1 HIS C 60 8.963 -1.027 14.883 1.00 0.81 C +ATOM 506 NE2 HIS C 60 9.420 -0.473 15.994 1.00 0.81 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.10 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.10 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.10 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.10 C +ATOM 512 CG ARG C 61 3.152 2.859 19.771 1.00 1.10 C +ATOM 513 CD ARG C 61 3.855 1.846 20.663 1.00 1.18 C +ATOM 514 NE ARG C 61 3.089 1.572 21.876 1.00 0.69 N +ATOM 515 CZ ARG C 61 2.011 0.794 21.931 1.00 0.58 C +ATOM 516 NH1 ARG C 61 1.550 0.196 20.839 1.00 0.58 N +ATOM 517 NH2 ARG C 61 1.390 0.613 23.088 1.00 0.58 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.940 -0.764 11.708 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.239 -0.728 10.911 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.842 -1.469 10.919 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.08 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.08 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.08 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.08 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.08 C +ATOM 536 CG ARG C 64 6.469 -1.852 17.883 1.00 1.08 C +ATOM 537 CD ARG C 64 7.337 -1.386 19.043 1.00 0.78 C +ATOM 538 NE ARG C 64 6.930 -0.070 19.526 1.00 0.59 N +ATOM 539 CZ ARG C 64 7.340 1.086 19.013 1.00 0.04 C +ATOM 540 NH1 ARG C 64 8.182 1.112 17.986 1.00 0.04 N +ATOM 541 NH2 ARG C 64 6.906 2.227 19.530 1.00 0.04 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.15 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.15 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.15 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.15 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.70 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.70 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.70 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.70 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.70 C +ATOM 551 CG TYR C 66 -0.622 -4.181 13.510 1.00 1.70 C +ATOM 552 CD1 TYR C 66 -1.935 -4.093 13.968 1.00 0.64 C +ATOM 553 CD2 TYR C 66 -0.207 -3.290 12.526 1.00 0.64 C +ATOM 554 CE1 TYR C 66 -2.812 -3.142 13.457 1.00 0.64 C +ATOM 555 CE2 TYR C 66 -1.076 -2.335 12.008 1.00 0.64 C +ATOM 556 CZ TYR C 66 -2.375 -2.269 12.480 1.00 0.64 C +ATOM 557 OH TYR C 66 -3.239 -1.326 11.971 1.00 0.64 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.40 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.40 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.40 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.40 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.40 C +ATOM 563 CG LYS C 67 5.030 -7.183 16.925 1.00 0.40 C +ATOM 564 CD LYS C 67 6.289 -6.943 17.747 1.00 0.57 C +ATOM 565 CE LYS C 67 7.470 -6.563 16.865 1.00 0.41 C +ATOM 566 NZ LYS C 67 8.711 -6.340 17.666 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.25 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.25 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.25 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.25 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.25 C +ATOM 572 CG LYS C 68 0.702 -7.221 21.452 1.00 -0.25 C +ATOM 573 CD LYS C 68 0.147 -6.266 22.501 1.00 0.23 C +ATOM 574 CE LYS C 68 1.257 -5.475 23.182 1.00 0.48 C +ATOM 575 NZ LYS C 68 0.714 -4.511 24.185 1.00 0.43 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.12 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.12 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.12 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.12 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.12 C +ATOM 581 CG LYS C 69 -3.759 -6.785 17.443 1.00 1.12 C +ATOM 582 CD LYS C 69 -4.344 -5.580 16.718 1.00 0.86 C +ATOM 583 CE LYS C 69 -4.821 -4.515 17.695 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.402 -3.334 16.989 1.00 0.48 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.34 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.34 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.34 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.34 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.42 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.42 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.42 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.42 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.42 C +ATOM 594 CG1 ILE C 71 -3.391 -8.043 12.568 1.00 1.42 C +ATOM 595 CG2 ILE C 71 -2.206 -7.256 10.481 1.00 1.42 C +ATOM 596 CD1 ILE C 71 -4.234 -6.784 12.717 1.00 1.01 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.57 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.57 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.57 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.57 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.57 C +ATOM 602 CG1 ILE C 72 1.658 -6.326 9.653 1.00 1.57 C +ATOM 603 CG2 ILE C 72 3.960 -6.147 10.673 1.00 1.57 C +ATOM 604 CD1 ILE C 72 1.651 -4.893 9.136 1.00 1.45 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.231 -11.251 11.869 1.00 1.11 C +ATOM 611 CD GLU C 73 6.362 -12.758 12.021 1.00 0.92 C +ATOM 612 OE1 GLU C 73 6.629 -13.449 11.011 1.00 -0.08 O +ATOM 613 OE2 GLU C 73 6.197 -13.252 13.158 1.00 -0.08 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.80 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.80 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.80 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.80 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.80 C +ATOM 619 OG1 THR C 74 8.873 -5.639 14.526 1.00 0.80 O +ATOM 620 CG2 THR C 74 11.083 -6.070 13.669 1.00 0.80 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.439 -9.685 8.965 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.985 -9.428 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.18 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.18 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.18 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.18 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.18 C +ATOM 633 CG LYS C 76 13.591 -10.470 15.456 1.00 0.18 C +ATOM 634 CD LYS C 76 13.822 -11.639 16.405 1.00 -0.08 C +ATOM 635 CE LYS C 76 12.681 -11.783 17.404 1.00 0.45 C +ATOM 636 NZ LYS C 76 12.871 -12.968 18.294 1.00 0.32 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.68 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.68 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.68 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.68 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.78 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.78 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.78 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.78 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.78 C +ATOM 646 CG LYS C 78 16.943 -7.950 8.203 1.00 0.78 C +ATOM 647 CD LYS C 78 18.018 -7.572 7.192 1.00 0.08 C +ATOM 648 CE LYS C 78 18.906 -8.760 6.848 1.00 0.65 C +ATOM 649 NZ LYS C 78 20.004 -8.378 5.911 1.00 0.13 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.65 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.65 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.65 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.65 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.65 C +ATOM 655 CG PRO C 79 18.400 -1.838 10.053 1.00 1.65 C +ATOM 656 CD PRO C 79 18.281 -3.292 9.695 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 662 CG TYR C 80 13.779 1.243 7.982 1.00 1.42 C +ATOM 663 CD1 TYR C 80 13.121 2.174 8.782 1.00 1.29 C +ATOM 664 CD2 TYR C 80 15.133 1.434 7.728 1.00 1.29 C +ATOM 665 CE1 TYR C 80 13.795 3.268 9.315 1.00 1.29 C +ATOM 666 CE2 TYR C 80 15.817 2.524 8.255 1.00 1.29 C +ATOM 667 CZ TYR C 80 15.141 3.434 9.047 1.00 1.29 C +ATOM 668 OH TYR C 80 15.813 4.516 9.571 1.00 1.29 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.59 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.59 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.59 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.59 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.59 C +ATOM 674 CG GLN C 81 13.636 -5.106 5.885 1.00 0.59 C +ATOM 675 CD GLN C 81 14.586 -6.183 5.396 1.00 0.53 C +ATOM 676 OE1 GLN C 81 14.198 -7.343 5.228 1.00 -0.22 O +ATOM 677 NE2 GLN C 81 15.840 -5.808 5.165 1.00 -0.22 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 683 CG TYR C 82 7.838 -4.031 9.926 1.00 1.67 C +ATOM 684 CD1 TYR C 82 7.715 -4.147 11.309 1.00 1.42 C +ATOM 685 CD2 TYR C 82 8.398 -2.868 9.411 1.00 1.42 C +ATOM 686 CE1 TYR C 82 8.139 -3.129 12.157 1.00 1.42 C +ATOM 687 CE2 TYR C 82 8.826 -1.843 10.249 1.00 1.42 C +ATOM 688 CZ TYR C 82 8.692 -1.983 11.618 1.00 1.42 C +ATOM 689 OH TYR C 82 9.114 -0.972 12.453 1.00 1.42 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.14 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.14 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.14 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.14 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.14 C +ATOM 695 CG ARG C 83 6.560 -11.637 7.279 1.00 1.14 C +ATOM 696 CD ARG C 83 7.319 -12.904 7.646 1.00 0.94 C +ATOM 697 NE ARG C 83 6.777 -14.075 6.963 1.00 0.74 N +ATOM 698 CZ ARG C 83 7.178 -15.326 7.170 1.00 -0.26 C +ATOM 699 NH1 ARG C 83 8.137 -15.594 8.048 1.00 -0.26 N +ATOM 700 NH2 ARG C 83 6.615 -16.317 6.494 1.00 -0.26 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.201 -8.136 5.920 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.026 -7.821 6.594 1.00 0.99 C +ATOM 708 CD2 PHE C 84 1.812 -7.157 5.149 1.00 0.99 C +ATOM 709 CE1 PHE C 84 -0.531 -6.548 6.499 1.00 0.99 C +ATOM 710 CE2 PHE C 84 1.261 -5.882 5.049 1.00 0.99 C +ATOM 711 CZ PHE C 84 0.089 -5.580 5.724 1.00 0.99 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.036 -14.163 11.328 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.868 -11.845 11.824 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.048 8.638 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.416 -16.972 8.242 1.00 0.29 O +ATOM 726 ND2 ASN C 86 -1.506 -15.927 9.906 1.00 0.29 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.62 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.62 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.62 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.62 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.62 C +ATOM 732 CG TYR C 87 0.430 -10.995 1.772 1.00 1.62 C +ATOM 733 CD1 TYR C 87 1.153 -11.574 0.731 1.00 1.24 C +ATOM 734 CD2 TYR C 87 -0.454 -9.967 1.467 1.00 1.24 C +ATOM 735 CE1 TYR C 87 0.999 -11.137 -0.581 1.00 1.24 C +ATOM 736 CE2 TYR C 87 -0.616 -9.522 0.159 1.00 1.24 C +ATOM 737 CZ TYR C 87 0.113 -10.113 -0.856 1.00 1.24 C +ATOM 738 OH TYR C 87 -0.044 -9.676 -2.153 1.00 1.24 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.11 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.11 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.11 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.11 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.11 C +ATOM 744 CG PRO C 88 -2.731 -14.299 -0.305 1.00 2.11 C +ATOM 745 CD PRO C 88 -1.560 -14.893 0.424 1.00 1.99 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.04 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.04 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.04 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.04 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.04 C +ATOM 751 CG GLU C 89 -4.070 -16.984 4.768 1.00 -0.04 C +ATOM 752 CD GLU C 89 -5.185 -17.746 4.070 1.00 0.15 C +ATOM 753 OE1 GLU C 89 -6.306 -17.821 4.621 1.00 -0.22 O +ATOM 754 OE2 GLU C 89 -4.935 -18.274 2.963 1.00 -0.22 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.37 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.37 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.37 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.37 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.37 C +ATOM 760 CG HIS C 90 -3.869 -9.722 5.165 1.00 0.37 C +ATOM 761 ND1 HIS C 90 -2.870 -10.433 4.536 1.00 -0.29 N +ATOM 762 CD2 HIS C 90 -3.790 -8.456 4.692 1.00 -0.29 C +ATOM 763 CE1 HIS C 90 -2.214 -9.628 3.717 1.00 -0.29 C +ATOM 764 NE2 HIS C 90 -2.753 -8.423 3.792 1.00 -0.29 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 1.00 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 1.00 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 1.00 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 1.00 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 1.00 C +ATOM 770 CG LEU C 91 -5.220 -9.161 1.167 1.00 1.00 C +ATOM 771 CD1 LEU C 91 -4.371 -9.093 -0.098 1.00 0.87 C +ATOM 772 CD2 LEU C 91 -5.690 -7.769 1.577 1.00 0.87 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.45 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.45 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.45 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.45 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.45 C +ATOM 778 CG HIS C 92 -8.515 -15.142 1.614 1.00 0.45 C +ATOM 779 ND1 HIS C 92 -8.607 -15.986 2.699 1.00 -0.12 N +ATOM 780 CD2 HIS C 92 -7.233 -15.213 1.185 1.00 -0.12 C +ATOM 781 CE1 HIS C 92 -7.427 -16.544 2.916 1.00 -0.12 C +ATOM 782 NE2 HIS C 92 -6.576 -16.091 2.012 1.00 -0.12 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.43 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.43 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.43 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.43 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.43 C +ATOM 788 CG HIS C 93 -10.925 -10.559 6.381 1.00 -0.43 C +ATOM 789 ND1 HIS C 93 -10.178 -10.973 7.463 1.00 -0.51 N +ATOM 790 CD2 HIS C 93 -10.343 -9.423 5.930 1.00 -0.51 C +ATOM 791 CE1 HIS C 93 -9.186 -10.119 7.658 1.00 -0.51 C +ATOM 792 NE2 HIS C 93 -9.264 -9.170 6.741 1.00 -0.51 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues/seqs/1BC8.fa b/outputs/sc_fixed_residues/seqs/1BC8.fa new file mode 100644 index 0000000..daffaf7 --- /dev/null +++ b/outputs/sc_fixed_residues/seqs/1BC8.fa @@ -0,0 +1,4 @@ +>1BC8, T=0.1, seed=111, num_res=83, num_ligand_res=36, use_ligand_context=True, ligand_cutoff_distance=8.0, batch_size=1, number_of_batches=1, model_path=./model_params/ligandmpnn_v_32_010_25.pt +MDSAITLWQFLLQLLQKPQNKHMICWTSNDGQFKLLQAEEVARLWGIRKNKPNMNYDKLSRALRYYYVKNIIKKVNGQKFVYKFVSYPEILNM +>1BC8, id=1, T=0.1, seed=111, overall_confidence=0.4659, ligand_confidence=0.5278, seq_rec=0.5181 +PRSPITLWQFLLQLLSDPAYAHIIRWTSDDGRFQLVQPEEVARLWGEEKGKPKMNWKNMHRALRGYKKKGIIETVKGKPYQYRFVNYPEHLHH \ No newline at end of file diff --git a/outputs/sc_fixed_residues_full_repack/backbones/1BC8_1.pdb b/outputs/sc_fixed_residues_full_repack/backbones/1BC8_1.pdb new file mode 100644 index 0000000..1bd479b --- /dev/null +++ b/outputs/sc_fixed_residues_full_repack/backbones/1BC8_1.pdb @@ -0,0 +1,782 @@ +REMARK AtomMap (Selection '(backbone) and ...occupancy > 0))') + (Selection '(not protein an...(occupancy > 0)') +ATOM 1 N PRO C 1 -14.358 13.416 9.007 1.00 0.11 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.11 C +ATOM 3 C PRO C 1 -13.362 12.270 7.055 1.00 0.11 C +ATOM 4 O PRO C 1 -13.026 12.659 5.930 1.00 0.11 O +ATOM 5 N ARG C 2 -12.633 11.425 7.779 1.00 0.14 N +ATOM 6 CA ARG C 2 -11.368 10.876 7.296 1.00 0.14 C +ATOM 7 C ARG C 2 -11.590 9.499 6.655 1.00 0.14 C +ATOM 8 O ARG C 2 -12.731 9.052 6.492 1.00 0.14 O +ATOM 9 N SER C 3 -10.499 8.834 6.284 1.00 0.69 N +ATOM 10 CA SER C 3 -10.591 7.502 5.691 1.00 0.69 C +ATOM 11 C SER C 3 -10.700 6.479 6.821 1.00 0.69 C +ATOM 12 O SER C 3 -9.978 6.570 7.826 1.00 0.69 O +ATOM 13 N PRO C 4 -11.609 5.518 6.662 1.00 0.28 N +ATOM 14 CA PRO C 4 -11.808 4.473 7.667 1.00 0.28 C +ATOM 15 C PRO C 4 -10.742 3.401 7.494 1.00 0.28 C +ATOM 16 O PRO C 4 -10.769 2.359 8.155 1.00 0.28 O +ATOM 17 N ILE C 5 -9.810 3.666 6.585 1.00 0.46 N +ATOM 18 CA ILE C 5 -8.735 2.739 6.294 1.00 0.46 C +ATOM 19 C ILE C 5 -7.933 2.403 7.549 1.00 0.46 C +ATOM 20 O ILE C 5 -7.698 3.252 8.412 1.00 0.46 O +ATOM 21 N THR C 6 -7.537 1.141 7.630 1.00 0.00 N +ATOM 22 CA THR C 6 -6.743 0.612 8.726 1.00 0.00 C +ATOM 23 C THR C 6 -5.270 0.853 8.347 1.00 0.00 C +ATOM 24 O THR C 6 -4.983 1.093 7.175 1.00 0.00 O +ATOM 25 N LEU C 7 -4.339 0.805 9.302 1.00 0.00 N +ATOM 26 CA LEU C 7 -2.934 1.042 8.934 1.00 0.00 C +ATOM 27 C LEU C 7 -2.346 -0.105 8.111 1.00 0.00 C +ATOM 28 O LEU C 7 -1.597 0.127 7.163 1.00 0.00 O +ATOM 29 N TRP C 8 -2.672 -1.342 8.456 1.00 0.00 N +ATOM 30 CA TRP C 8 -2.122 -2.445 7.691 1.00 0.00 C +ATOM 31 C TRP C 8 -2.766 -2.496 6.303 1.00 0.00 C +ATOM 32 O TRP C 8 -2.176 -3.028 5.373 1.00 0.00 O +ATOM 33 N GLN C 9 -3.956 -1.915 6.159 1.00 0.00 N +ATOM 34 CA GLN C 9 -4.644 -1.901 4.861 1.00 0.00 C +ATOM 35 C GLN C 9 -4.031 -0.811 3.997 1.00 0.00 C +ATOM 36 O GLN C 9 -3.926 -0.942 2.779 1.00 0.00 O +ATOM 37 N PHE C 10 -3.644 0.277 4.654 1.00 0.00 N +ATOM 38 CA PHE C 10 -3.032 1.420 4.001 1.00 0.00 C +ATOM 39 C PHE C 10 -1.670 1.009 3.451 1.00 0.00 C +ATOM 40 O PHE C 10 -1.290 1.417 2.357 1.00 0.00 O +ATOM 41 N LEU C 11 -0.944 0.193 4.211 1.00 0.00 N +ATOM 42 CA LEU C 11 0.369 -0.277 3.776 1.00 0.00 C +ATOM 43 C LEU C 11 0.181 -1.185 2.575 1.00 0.00 C +ATOM 44 O LEU C 11 0.926 -1.104 1.598 1.00 0.00 O +ATOM 45 N LEU C 12 -0.833 -2.043 2.660 1.00 0.00 N +ATOM 46 CA LEU C 12 -1.168 -2.966 1.583 1.00 0.00 C +ATOM 47 C LEU C 12 -1.523 -2.162 0.331 1.00 0.00 C +ATOM 48 O LEU C 12 -1.217 -2.566 -0.785 1.00 0.00 O +ATOM 49 N GLN C 13 -2.155 -1.015 0.517 1.00 0.00 N +ATOM 50 CA GLN C 13 -2.525 -0.179 -0.615 1.00 0.00 C +ATOM 51 C GLN C 13 -1.292 0.389 -1.324 1.00 0.00 C +ATOM 52 O GLN C 13 -1.210 0.358 -2.554 1.00 0.00 O +ATOM 53 N LEU C 14 -0.335 0.897 -0.549 1.00 0.00 N +ATOM 54 CA LEU C 14 0.901 1.459 -1.108 1.00 0.00 C +ATOM 55 C LEU C 14 1.700 0.372 -1.809 1.00 0.00 C +ATOM 56 O LEU C 14 2.312 0.602 -2.858 1.00 0.00 O +ATOM 57 N LEU C 15 1.689 -0.816 -1.217 1.00 0.00 N +ATOM 58 CA LEU C 15 2.410 -1.956 -1.759 1.00 0.00 C +ATOM 59 C LEU C 15 1.807 -2.461 -3.092 1.00 0.00 C +ATOM 60 O LEU C 15 2.419 -3.262 -3.791 1.00 0.00 O +ATOM 61 N SER C 16 0.615 -1.991 -3.438 1.00 0.39 N +ATOM 62 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.39 C +ATOM 63 C SER C 16 0.300 -1.509 -5.867 1.00 0.39 C +ATOM 64 O SER C 16 0.163 -1.903 -7.024 1.00 0.39 O +ATOM 65 N ASP C 17 0.766 -0.300 -5.581 1.00 0.37 N +ATOM 66 CA ASP C 17 1.094 0.654 -6.628 1.00 0.37 C +ATOM 67 C ASP C 17 2.595 0.875 -6.823 1.00 0.37 C +ATOM 68 O ASP C 17 3.308 1.257 -5.893 1.00 0.37 O +ATOM 69 N PRO C 18 3.088 0.651 -8.056 1.00 0.58 N +ATOM 70 CA PRO C 18 4.506 0.820 -8.397 1.00 0.58 C +ATOM 71 C PRO C 18 5.018 2.202 -8.032 1.00 0.58 C +ATOM 72 O PRO C 18 6.188 2.374 -7.705 1.00 0.58 O +ATOM 73 N ALA C 19 4.128 3.184 -8.093 1.00 0.23 N +ATOM 74 CA ALA C 19 4.476 4.559 -7.780 1.00 0.23 C +ATOM 75 C ALA C 19 5.068 4.718 -6.385 1.00 0.23 C +ATOM 76 O ALA C 19 5.790 5.683 -6.128 1.00 0.23 O +ATOM 77 N TYR C 20 4.756 3.785 -5.489 1.00 0.41 N +ATOM 78 CA TYR C 20 5.246 3.857 -4.110 1.00 0.41 C +ATOM 79 C TYR C 20 6.346 2.871 -3.777 1.00 0.41 C +ATOM 80 O TYR C 20 6.733 2.745 -2.610 1.00 0.41 O +ATOM 81 N ALA C 21 6.839 2.163 -4.791 1.00 0.20 N +ATOM 82 CA ALA C 21 7.899 1.180 -4.591 1.00 0.20 C +ATOM 83 C ALA C 21 9.150 1.832 -4.004 1.00 0.20 C +ATOM 84 O ALA C 21 9.897 1.197 -3.257 1.00 0.20 O +ATOM 85 N HIS C 22 9.378 3.098 -4.334 1.00 0.21 N +ATOM 86 CA HIS C 22 10.550 3.795 -3.815 1.00 0.21 C +ATOM 87 C HIS C 22 10.450 4.075 -2.319 1.00 0.21 C +ATOM 88 O HIS C 22 11.466 4.326 -1.680 1.00 0.21 O +ATOM 89 N ILE C 23 9.241 4.039 -1.756 1.00 0.35 N +ATOM 90 CA ILE C 23 9.090 4.302 -0.325 1.00 0.35 C +ATOM 91 C ILE C 23 8.722 3.068 0.499 1.00 0.35 C +ATOM 92 O ILE C 23 8.972 3.021 1.713 1.00 0.35 O +ATOM 93 N ILE C 24 8.132 2.075 -0.158 1.00 0.81 N +ATOM 94 CA ILE C 24 7.755 0.821 0.492 1.00 0.81 C +ATOM 95 C ILE C 24 7.678 -0.280 -0.570 1.00 0.81 C +ATOM 96 O ILE C 24 6.964 -0.156 -1.564 1.00 0.81 O +ATOM 97 N ARG C 25 8.434 -1.354 -0.367 1.00 0.21 N +ATOM 98 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.21 C +ATOM 99 C ARG C 25 8.447 -3.820 -0.703 1.00 0.21 C +ATOM 100 O ARG C 25 8.791 -3.980 0.470 1.00 0.21 O +ATOM 101 N TRP C 26 8.031 -4.821 -1.474 1.00 0.89 N +ATOM 102 CA TRP C 26 8.006 -6.191 -0.972 1.00 0.89 C +ATOM 103 C TRP C 26 9.446 -6.677 -1.057 1.00 0.89 C +ATOM 104 O TRP C 26 10.159 -6.364 -2.021 1.00 0.89 O +ATOM 105 N THR C 27 9.876 -7.430 -0.052 1.00 0.52 N +ATOM 106 CA THR C 27 11.232 -7.957 -0.026 1.00 0.52 C +ATOM 107 C THR C 27 11.215 -9.474 -0.020 1.00 0.52 C +ATOM 108 O THR C 27 12.252 -10.122 0.112 1.00 0.52 O +ATOM 109 N SER C 28 10.022 -10.040 -0.159 1.00 0.71 N +ATOM 110 CA SER C 28 9.868 -11.486 -0.203 1.00 0.71 C +ATOM 111 C SER C 28 8.556 -11.828 -0.896 1.00 0.71 C +ATOM 112 O SER C 28 7.742 -10.939 -1.162 1.00 0.71 O +ATOM 113 N ASP C 29 8.365 -13.114 -1.195 1.00 0.24 N +ATOM 114 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.24 C +ATOM 115 C ASP C 29 6.224 -14.245 -0.796 1.00 0.24 C +ATOM 116 O ASP C 29 5.378 -15.085 -1.139 1.00 0.24 O +ATOM 117 N ASP C 30 6.406 -13.875 0.475 1.00 0.36 N +ATOM 118 CA ASP C 30 5.564 -14.422 1.534 1.00 0.36 C +ATOM 119 C ASP C 30 5.128 -13.409 2.596 1.00 0.36 C +ATOM 120 O ASP C 30 4.908 -13.765 3.757 1.00 0.36 O +ATOM 121 N GLY C 31 5.001 -12.145 2.190 1.00 0.93 N +ATOM 122 CA GLY C 31 4.542 -11.109 3.104 1.00 0.93 C +ATOM 123 C GLY C 31 5.525 -10.097 3.664 1.00 0.93 C +ATOM 124 O GLY C 31 5.108 -9.128 4.297 1.00 0.93 O +ATOM 125 N ARG C 32 6.816 -10.309 3.436 1.00 0.31 N +ATOM 126 CA ARG C 32 7.860 -9.414 3.937 1.00 0.31 C +ATOM 127 C ARG C 32 7.968 -8.122 3.119 1.00 0.31 C +ATOM 128 O ARG C 32 7.941 -8.145 1.888 1.00 0.31 O +ATOM 129 N PHE C 33 8.091 -6.992 3.803 1.00 0.92 N +ATOM 130 CA PHE C 33 8.195 -5.713 3.119 1.00 0.92 C +ATOM 131 C PHE C 33 9.123 -4.791 3.883 1.00 0.92 C +ATOM 132 O PHE C 33 9.396 -5.025 5.056 1.00 0.92 O +ATOM 133 N GLN C 34 9.606 -3.748 3.211 1.00 0.55 N +ATOM 134 CA GLN C 34 10.522 -2.791 3.819 1.00 0.55 C +ATOM 135 C GLN C 34 10.136 -1.342 3.532 1.00 0.55 C +ATOM 136 O GLN C 34 9.821 -0.972 2.391 1.00 0.55 O +ATOM 137 N LEU C 35 10.147 -0.527 4.587 1.00 0.79 N +ATOM 138 CA LEU C 35 9.837 0.890 4.475 1.00 0.79 C +ATOM 139 C LEU C 35 11.118 1.607 4.045 1.00 0.79 C +ATOM 140 O LEU C 35 11.896 2.086 4.884 1.00 0.79 O +ATOM 141 N VAL C 36 11.337 1.666 2.731 1.00 0.68 N +ATOM 142 CA VAL C 36 12.523 2.307 2.177 1.00 0.68 C +ATOM 143 C VAL C 36 12.591 3.754 2.608 1.00 0.68 C +ATOM 144 O VAL C 36 13.658 4.253 2.933 1.00 0.68 O +ATOM 145 N GLN C 37 11.441 4.422 2.595 1.00 0.18 N +ATOM 146 CA GLN C 37 11.324 5.820 2.996 1.00 0.18 C +ATOM 147 C GLN C 37 10.264 5.872 4.111 1.00 0.18 C +ATOM 148 O GLN C 37 9.114 6.265 3.882 1.00 0.18 O +ATOM 149 N PRO C 38 10.682 5.474 5.314 1.00 0.91 N +ATOM 150 CA PRO C 38 9.828 5.395 6.496 1.00 0.91 C +ATOM 151 C PRO C 38 9.088 6.667 6.895 1.00 0.91 C +ATOM 152 O PRO C 38 7.893 6.616 7.199 1.00 0.91 O +ATOM 153 N GLU C 39 9.785 7.801 6.900 1.00 0.58 N +ATOM 154 CA GLU C 39 9.163 9.073 7.247 1.00 0.58 C +ATOM 155 C GLU C 39 8.218 9.536 6.129 1.00 0.58 C +ATOM 156 O GLU C 39 7.218 10.212 6.385 1.00 0.58 O +ATOM 157 N GLU C 40 8.537 9.187 4.883 1.00 0.41 N +ATOM 158 CA GLU C 40 7.668 9.576 3.785 1.00 0.41 C +ATOM 159 C GLU C 40 6.354 8.786 3.881 1.00 0.41 C +ATOM 160 O GLU C 40 5.276 9.342 3.668 1.00 0.41 O +ATOM 161 N VAL C 41 6.441 7.498 4.213 1.00 0.91 N +ATOM 162 CA VAL C 41 5.245 6.659 4.362 1.00 0.91 C +ATOM 163 C VAL C 41 4.414 7.203 5.534 1.00 0.91 C +ATOM 164 O VAL C 41 3.185 7.242 5.464 1.00 0.91 O +ATOM 165 N ALA C 42 5.091 7.633 6.602 1.00 0.88 N +ATOM 166 CA ALA C 42 4.412 8.161 7.792 1.00 0.88 C +ATOM 167 C ALA C 42 3.652 9.457 7.514 1.00 0.88 C +ATOM 168 O ALA C 42 2.543 9.671 8.025 1.00 0.88 O +ATOM 169 N ARG C 43 4.250 10.330 6.715 1.00 0.20 N +ATOM 170 CA ARG C 43 3.610 11.592 6.367 1.00 0.20 C +ATOM 171 C ARG C 43 2.358 11.292 5.542 1.00 0.20 C +ATOM 172 O ARG C 43 1.308 11.923 5.724 1.00 0.20 O +ATOM 173 N LEU C 44 2.468 10.309 4.653 1.00 0.56 N +ATOM 174 CA LEU C 44 1.354 9.894 3.790 1.00 0.56 C +ATOM 175 C LEU C 44 0.209 9.334 4.630 1.00 0.56 C +ATOM 176 O LEU C 44 -0.964 9.530 4.322 1.00 0.56 O +ATOM 177 N TRP C 45 0.569 8.623 5.692 1.00 0.92 N +ATOM 178 CA TRP C 45 -0.403 8.025 6.606 1.00 0.92 C +ATOM 179 C TRP C 45 -1.100 9.140 7.400 1.00 0.92 C +ATOM 180 O TRP C 45 -2.317 9.114 7.613 1.00 0.92 O +ATOM 181 N GLY C 46 -0.324 10.133 7.818 1.00 0.93 N +ATOM 182 CA GLY C 46 -0.893 11.245 8.559 1.00 0.93 C +ATOM 183 C GLY C 46 -1.851 12.069 7.706 1.00 0.93 C +ATOM 184 O GLY C 46 -2.833 12.613 8.213 1.00 0.93 O +ATOM 185 N GLU C 47 -1.563 12.179 6.411 1.00 0.28 N +ATOM 186 CA GLU C 47 -2.429 12.931 5.512 1.00 0.28 C +ATOM 187 C GLU C 47 -3.747 12.161 5.392 1.00 0.28 C +ATOM 188 O GLU C 47 -4.834 12.741 5.446 1.00 0.28 O +ATOM 189 N GLU C 48 -3.642 10.844 5.257 1.00 0.64 N +ATOM 190 CA GLU C 48 -4.813 9.987 5.133 1.00 0.64 C +ATOM 191 C GLU C 48 -5.712 10.021 6.381 1.00 0.64 C +ATOM 192 O GLU C 48 -6.934 10.081 6.273 1.00 0.64 O +ATOM 193 N LYS C 49 -5.100 9.988 7.562 1.00 0.40 N +ATOM 194 CA LYS C 49 -5.845 9.991 8.817 1.00 0.40 C +ATOM 195 C LYS C 49 -6.034 11.386 9.389 1.00 0.40 C +ATOM 196 O LYS C 49 -6.663 11.553 10.427 1.00 0.40 O +ATOM 197 N GLY C 50 -5.481 12.387 8.716 1.00 0.68 N +ATOM 198 CA GLY C 50 -5.598 13.761 9.178 1.00 0.68 C +ATOM 199 C GLY C 50 -4.805 14.041 10.468 1.00 0.68 C +ATOM 200 O GLY C 50 -5.278 14.755 11.353 1.00 0.68 O +ATOM 201 N LYS C 51 -3.605 13.471 10.567 1.00 0.39 N +ATOM 202 CA LYS C 51 -2.727 13.671 11.730 1.00 0.39 C +ATOM 203 C LYS C 51 -1.411 14.280 11.218 1.00 0.39 C +ATOM 204 O LYS C 51 -0.425 13.570 11.007 1.00 0.39 O +ATOM 205 N PRO C 52 -1.381 15.610 11.033 1.00 0.85 N +ATOM 206 CA PRO C 52 -0.212 16.345 10.537 1.00 0.85 C +ATOM 207 C PRO C 52 1.104 16.112 11.244 1.00 0.85 C +ATOM 208 O PRO C 52 2.155 16.373 10.672 1.00 0.85 O +ATOM 209 N LYS C 53 1.060 15.627 12.479 1.00 0.22 N +ATOM 210 CA LYS C 53 2.297 15.396 13.219 1.00 0.22 C +ATOM 211 C LYS C 53 2.729 13.937 13.211 1.00 0.22 C +ATOM 212 O LYS C 53 3.606 13.539 13.977 1.00 0.22 O +ATOM 213 N MET C 54 2.114 13.144 12.334 1.00 0.76 N +ATOM 214 CA MET C 54 2.438 11.727 12.221 1.00 0.76 C +ATOM 215 C MET C 54 3.869 11.546 11.720 1.00 0.76 C +ATOM 216 O MET C 54 4.325 12.263 10.824 1.00 0.76 O +ATOM 217 N ASN C 55 4.588 10.605 12.317 1.00 0.69 N +ATOM 218 CA ASN C 55 5.947 10.331 11.880 1.00 0.69 C +ATOM 219 C ASN C 55 6.185 8.840 12.036 1.00 0.69 C +ATOM 220 O ASN C 55 5.294 8.108 12.496 1.00 0.69 O +ATOM 221 N TRP C 56 7.368 8.378 11.644 1.00 0.31 N +ATOM 222 CA TRP C 56 7.657 6.957 11.734 1.00 0.31 C +ATOM 223 C TRP C 56 7.709 6.457 13.178 1.00 0.31 C +ATOM 224 O TRP C 56 7.413 5.294 13.448 1.00 0.31 O +ATOM 225 N LYS C 57 8.089 7.333 14.100 1.00 0.24 N +ATOM 226 CA LYS C 57 8.156 6.952 15.508 1.00 0.24 C +ATOM 227 C LYS C 57 6.808 6.390 15.949 1.00 0.24 C +ATOM 228 O LYS C 57 6.719 5.256 16.418 1.00 0.24 O +ATOM 229 N ASN C 58 5.761 7.191 15.778 1.00 0.70 N +ATOM 230 CA ASN C 58 4.413 6.796 16.162 1.00 0.70 C +ATOM 231 C ASN C 58 3.806 5.728 15.251 1.00 0.70 C +ATOM 232 O ASN C 58 3.042 4.896 15.714 1.00 0.70 O +ATOM 233 N MET C 59 4.131 5.745 13.959 1.00 0.43 N +ATOM 234 CA MET C 59 3.596 4.726 13.054 1.00 0.43 C +ATOM 235 C MET C 59 4.143 3.365 13.478 1.00 0.43 C +ATOM 236 O MET C 59 3.419 2.372 13.518 1.00 0.43 O +ATOM 237 N HIS C 60 5.430 3.329 13.806 1.00 0.37 N +ATOM 238 CA HIS C 60 6.062 2.097 14.238 1.00 0.37 C +ATOM 239 C HIS C 60 5.406 1.599 15.537 1.00 0.37 C +ATOM 240 O HIS C 60 5.298 0.392 15.756 1.00 0.37 O +ATOM 241 N ARG C 61 4.961 2.509 16.402 1.00 0.29 N +ATOM 242 CA ARG C 61 4.311 2.062 17.636 1.00 0.29 C +ATOM 243 C ARG C 61 3.026 1.323 17.282 1.00 0.29 C +ATOM 244 O ARG C 61 2.678 0.328 17.920 1.00 0.29 O +ATOM 245 N ALA C 62 2.321 1.818 16.262 1.00 0.71 N +ATOM 246 CA ALA C 62 1.086 1.187 15.794 1.00 0.71 C +ATOM 247 C ALA C 62 1.404 -0.187 15.209 1.00 0.71 C +ATOM 248 O ALA C 62 0.632 -1.138 15.361 1.00 0.71 O +ATOM 249 N LEU C 63 2.544 -0.301 14.529 1.00 0.59 N +ATOM 250 CA LEU C 63 2.934 -1.583 13.961 1.00 0.59 C +ATOM 251 C LEU C 63 3.232 -2.545 15.106 1.00 0.59 C +ATOM 252 O LEU C 63 2.899 -3.727 15.039 1.00 0.59 O +ATOM 253 N ARG C 64 3.853 -2.034 16.162 1.00 0.68 N +ATOM 254 CA ARG C 64 4.197 -2.873 17.304 1.00 0.68 C +ATOM 255 C ARG C 64 2.961 -3.443 17.983 1.00 0.68 C +ATOM 256 O ARG C 64 3.001 -4.522 18.564 1.00 0.68 O +ATOM 257 N GLY C 65 1.852 -2.726 17.888 1.00 0.34 N +ATOM 258 CA GLY C 65 0.602 -3.202 18.471 1.00 0.34 C +ATOM 259 C GLY C 65 0.064 -4.378 17.654 1.00 0.34 C +ATOM 260 O GLY C 65 -0.732 -5.179 18.144 1.00 0.34 O +ATOM 261 N TYR C 66 0.508 -4.485 16.405 1.00 0.75 N +ATOM 262 CA TYR C 66 0.065 -5.565 15.534 1.00 0.75 C +ATOM 263 C TYR C 66 0.768 -6.874 15.891 1.00 0.75 C +ATOM 264 O TYR C 66 0.320 -7.946 15.492 1.00 0.75 O +ATOM 265 N LYS C 67 1.871 -6.792 16.632 1.00 0.77 N +ATOM 266 CA LYS C 67 2.606 -7.999 17.015 1.00 0.77 C +ATOM 267 C LYS C 67 1.705 -8.898 17.852 1.00 0.77 C +ATOM 268 O LYS C 67 1.666 -10.115 17.673 1.00 0.77 O +ATOM 269 N LYS C 68 1.000 -8.272 18.785 1.00 0.49 N +ATOM 270 CA LYS C 68 0.084 -8.964 19.684 1.00 0.49 C +ATOM 271 C LYS C 68 -1.109 -9.530 18.910 1.00 0.49 C +ATOM 272 O LYS C 68 -1.571 -10.649 19.168 1.00 0.49 O +ATOM 273 N LYS C 69 -1.598 -8.736 17.962 1.00 0.57 N +ATOM 274 CA LYS C 69 -2.733 -9.109 17.137 1.00 0.57 C +ATOM 275 C LYS C 69 -2.364 -10.141 16.087 1.00 0.57 C +ATOM 276 O LYS C 69 -3.232 -10.741 15.458 1.00 0.57 O +ATOM 277 N GLY C 70 -1.071 -10.350 15.899 1.00 0.23 N +ATOM 278 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.23 C +ATOM 279 C GLY C 70 -0.943 -10.912 13.490 1.00 0.23 C +ATOM 280 O GLY C 70 -1.236 -11.763 12.661 1.00 0.23 O +ATOM 281 N ILE C 71 -0.916 -9.615 13.215 1.00 0.70 N +ATOM 282 CA ILE C 71 -1.207 -9.113 11.879 1.00 0.70 C +ATOM 283 C ILE C 71 0.127 -8.886 11.176 1.00 0.70 C +ATOM 284 O ILE C 71 0.306 -9.250 10.014 1.00 0.70 O +ATOM 285 N ILE C 72 1.058 -8.290 11.912 1.00 0.79 N +ATOM 286 CA ILE C 72 2.390 -7.989 11.409 1.00 0.79 C +ATOM 287 C ILE C 72 3.421 -8.258 12.508 1.00 0.79 C +ATOM 288 O ILE C 72 3.170 -8.020 13.692 1.00 0.79 O +ATOM 289 N GLU C 73 4.574 -8.777 12.103 1.00 0.18 N +ATOM 290 CA GLU C 73 5.657 -9.043 13.026 1.00 0.18 C +ATOM 291 C GLU C 73 6.886 -8.323 12.487 1.00 0.18 C +ATOM 292 O GLU C 73 6.925 -7.929 11.320 1.00 0.18 O +ATOM 293 N THR C 74 7.876 -8.120 13.343 1.00 0.61 N +ATOM 294 CA THR C 74 9.099 -7.454 12.934 1.00 0.61 C +ATOM 295 C THR C 74 10.081 -8.490 12.388 1.00 0.61 C +ATOM 296 O THR C 74 10.115 -9.625 12.870 1.00 0.61 O +ATOM 297 N VAL C 75 10.838 -8.128 11.350 1.00 0.87 N +ATOM 298 CA VAL C 75 11.859 -9.038 10.829 1.00 0.87 C +ATOM 299 C VAL C 75 13.081 -8.613 11.652 1.00 0.87 C +ATOM 300 O VAL C 75 13.637 -7.535 11.449 1.00 0.87 O +ATOM 301 N LYS C 76 13.467 -9.452 12.608 1.00 0.38 N +ATOM 302 CA LYS C 76 14.576 -9.143 13.503 1.00 0.38 C +ATOM 303 C LYS C 76 15.916 -8.827 12.830 1.00 0.38 C +ATOM 304 O LYS C 76 16.351 -9.525 11.908 1.00 0.38 O +ATOM 305 N GLY C 77 16.560 -7.762 13.306 1.00 0.31 N +ATOM 306 CA GLY C 77 17.860 -7.362 12.789 1.00 0.31 C +ATOM 307 C GLY C 77 17.910 -6.851 11.361 1.00 0.31 C +ATOM 308 O GLY C 77 18.944 -6.946 10.703 1.00 0.31 O +ATOM 309 N LYS C 78 16.796 -6.310 10.882 1.00 0.26 N +ATOM 310 CA LYS C 78 16.718 -5.771 9.526 1.00 0.26 C +ATOM 311 C LYS C 78 15.926 -4.480 9.563 1.00 0.26 C +ATOM 312 O LYS C 78 14.704 -4.496 9.476 1.00 0.26 O +ATOM 313 N PRO C 79 16.639 -3.367 9.695 1.00 0.33 N +ATOM 314 CA PRO C 79 16.029 -2.045 9.769 1.00 0.33 C +ATOM 315 C PRO C 79 14.916 -1.814 8.754 1.00 0.33 C +ATOM 316 O PRO C 79 15.066 -2.109 7.569 1.00 0.33 O +ATOM 317 N TYR C 80 13.795 -1.295 9.254 1.00 0.83 N +ATOM 318 CA TYR C 80 12.615 -0.972 8.454 1.00 0.83 C +ATOM 319 C TYR C 80 11.898 -2.143 7.774 1.00 0.83 C +ATOM 320 O TYR C 80 10.962 -1.936 6.998 1.00 0.83 O +ATOM 321 N GLN C 81 12.325 -3.367 8.079 1.00 0.31 N +ATOM 322 CA GLN C 81 11.723 -4.553 7.489 1.00 0.31 C +ATOM 323 C GLN C 81 10.730 -5.217 8.435 1.00 0.31 C +ATOM 324 O GLN C 81 11.028 -5.455 9.611 1.00 0.31 O +ATOM 325 N TYR C 82 9.552 -5.515 7.899 1.00 0.58 N +ATOM 326 CA TYR C 82 8.475 -6.140 8.649 1.00 0.58 C +ATOM 327 C TYR C 82 7.896 -7.264 7.810 1.00 0.58 C +ATOM 328 O TYR C 82 8.253 -7.438 6.647 1.00 0.58 O +ATOM 329 N ARG C 83 6.977 -8.016 8.397 1.00 0.37 N +ATOM 330 CA ARG C 83 6.372 -9.119 7.685 1.00 0.37 C +ATOM 331 C ARG C 83 4.920 -9.292 8.044 1.00 0.37 C +ATOM 332 O ARG C 83 4.553 -9.245 9.214 1.00 0.37 O +ATOM 333 N PHE C 84 4.089 -9.482 7.030 1.00 0.89 N +ATOM 334 CA PHE C 84 2.678 -9.712 7.264 1.00 0.89 C +ATOM 335 C PHE C 84 2.607 -11.164 7.727 1.00 0.89 C +ATOM 336 O PHE C 84 3.049 -12.067 7.017 1.00 0.89 O +ATOM 337 N VAL C 85 2.071 -11.388 8.925 1.00 0.70 N +ATOM 338 CA VAL C 85 1.985 -12.740 9.467 1.00 0.70 C +ATOM 339 C VAL C 85 1.360 -13.705 8.479 1.00 0.70 C +ATOM 340 O VAL C 85 1.939 -14.754 8.183 1.00 0.70 O +ATOM 341 N ASN C 86 0.183 -13.359 7.967 1.00 0.28 N +ATOM 342 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.28 C +ATOM 343 C ASN C 86 -1.010 -13.449 5.796 1.00 0.28 C +ATOM 344 O ASN C 86 -2.179 -13.051 5.728 1.00 0.28 O +ATOM 345 N TYR C 87 -0.102 -13.221 4.855 1.00 0.75 N +ATOM 346 CA TYR C 87 -0.418 -12.532 3.617 1.00 0.75 C +ATOM 347 C TYR C 87 -0.442 -13.663 2.600 1.00 0.75 C +ATOM 348 O TYR C 87 0.460 -14.490 2.588 1.00 0.75 O +ATOM 349 N PRO C 88 -1.474 -13.726 1.743 1.00 0.91 N +ATOM 350 CA PRO C 88 -2.643 -12.851 1.604 1.00 0.91 C +ATOM 351 C PRO C 88 -3.914 -13.295 2.337 1.00 0.91 C +ATOM 352 O PRO C 88 -5.005 -12.823 2.027 1.00 0.91 O +ATOM 353 N GLU C 89 -3.787 -14.208 3.290 1.00 0.76 N +ATOM 354 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.76 C +ATOM 355 C GLU C 89 -5.803 -13.534 4.586 1.00 0.76 C +ATOM 356 O GLU C 89 -7.038 -13.619 4.636 1.00 0.76 O +ATOM 357 N HIS C 90 -5.140 -12.452 4.982 1.00 0.27 N +ATOM 358 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.27 C +ATOM 359 C HIS C 90 -6.670 -10.532 4.491 1.00 0.27 C +ATOM 360 O HIS C 90 -7.395 -9.588 4.829 1.00 0.27 O +ATOM 361 N LEU C 91 -6.577 -10.948 3.228 1.00 0.60 N +ATOM 362 CA LEU C 91 -7.338 -10.295 2.160 1.00 0.60 C +ATOM 363 C LEU C 91 -8.600 -11.055 1.730 1.00 0.60 C +ATOM 364 O LEU C 91 -9.434 -10.527 1.002 1.00 0.60 O +ATOM 365 N HIS C 92 -8.733 -12.301 2.167 1.00 0.71 N +ATOM 366 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.71 C +ATOM 367 C HIS C 92 -10.546 -13.404 3.247 1.00 0.71 C +ATOM 368 O HIS C 92 -10.434 -14.541 3.724 1.00 0.71 O +ATOM 369 N HIS C 93 -11.152 -12.402 3.878 1.00 0.35 N +ATOM 370 CA HIS C 93 -11.779 -12.611 5.167 1.00 0.35 C +ATOM 371 C HIS C 93 -13.050 -13.403 4.882 1.00 0.35 C +ATOM 372 O HIS C 93 -13.476 -14.188 5.762 1.00 0.35 O +ATOM 373 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 374 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 375 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 376 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 377 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 378 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 379 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 380 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 381 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 382 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 383 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 384 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 385 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 386 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 387 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 388 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 389 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 390 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 391 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 392 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 393 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 394 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 395 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 396 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 397 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 398 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 399 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 400 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 401 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 402 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 403 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 404 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 405 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 406 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 407 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 408 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 409 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 410 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 411 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 412 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 413 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 414 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 415 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 416 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 417 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 418 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 419 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 420 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 421 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 422 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 423 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 424 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 425 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 426 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 427 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 428 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 429 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 430 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 431 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 432 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 433 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 434 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 435 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 436 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 437 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 438 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 439 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 440 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 441 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 442 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 443 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 444 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 445 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 446 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 447 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 448 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 449 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 450 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 451 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 452 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 453 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 454 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 455 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 456 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 457 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 458 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 459 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 460 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 461 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 462 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 463 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 464 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 465 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 466 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 467 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 468 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 469 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 470 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 471 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 472 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 473 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 474 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 475 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 476 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 477 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 478 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 479 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 480 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 481 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 482 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 483 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 484 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 485 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 486 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 487 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 488 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 489 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 490 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 491 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 492 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 493 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 494 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 495 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 496 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 497 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 498 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 499 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 500 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 501 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 502 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 503 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 504 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 505 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 506 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 507 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 508 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 509 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 510 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 511 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 512 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 513 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 514 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 515 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 516 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 517 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 518 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 519 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 520 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 521 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 522 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 523 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 524 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 525 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 526 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 527 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 528 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 529 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 530 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 531 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 532 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 533 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 534 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 535 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 536 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 537 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 538 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 539 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 540 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 541 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 542 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 543 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 544 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 545 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 546 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 547 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 548 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 549 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 550 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 551 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 552 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 553 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 554 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 555 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 556 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 557 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 558 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 559 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 560 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 561 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 562 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 563 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 564 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 565 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 566 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 567 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 568 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 569 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 570 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 571 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 572 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 573 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 574 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 575 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 576 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +TER +ATOM 577 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 578 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 579 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 580 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 581 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 582 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 583 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 584 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 585 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 586 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 587 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 588 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 589 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 590 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 591 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 592 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 593 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 594 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 595 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 596 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 597 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 598 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 599 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 600 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 601 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 602 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 603 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 604 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 605 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 606 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 607 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 608 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 609 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 610 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 611 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 612 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 613 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 614 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 615 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 616 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 617 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 618 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 619 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 620 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 621 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 622 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 623 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 624 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 625 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 626 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 627 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 628 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 629 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 630 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 631 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 632 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 633 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 634 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 635 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 636 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 637 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 638 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 639 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 640 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 641 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 642 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 643 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 644 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 645 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 646 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 647 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 648 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 649 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 650 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 651 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 652 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 653 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 654 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 655 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 656 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 657 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 658 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 659 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 660 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 661 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 662 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 663 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 664 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 665 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 666 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 667 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 668 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 669 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 670 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 671 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 672 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 673 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 674 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 675 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 676 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 677 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 678 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 679 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 680 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 681 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 682 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 683 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 684 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 685 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 686 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 687 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 688 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 689 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 690 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 691 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 692 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 693 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 694 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 695 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 696 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 697 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 698 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 699 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 700 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 701 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 702 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 703 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 704 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 705 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 706 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 707 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 708 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 709 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 710 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 711 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 712 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 713 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 714 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 715 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 716 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 717 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 718 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 719 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 720 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 721 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 722 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 723 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 724 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 725 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 726 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 727 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 728 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 729 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 730 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 731 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 732 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 733 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 734 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 735 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 736 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 737 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 738 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 739 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 740 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 741 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 742 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 743 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 744 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 745 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 746 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 747 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 748 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 749 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 750 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 751 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 752 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 753 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 754 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 755 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 756 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 757 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 758 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 759 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 760 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 761 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 762 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 763 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 764 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 765 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 766 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 767 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 768 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 769 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 770 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 771 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 772 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 773 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 774 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 775 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 776 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +TER +HETATM 777 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 778 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_1.pdb b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_1.pdb new file mode 100644 index 0000000..4247691 --- /dev/null +++ b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_1.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.29 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.29 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.29 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.29 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.29 C +ATOM 6 CG PRO C 1 -14.777 15.114 7.366 1.00 0.29 C +ATOM 7 CD PRO C 1 -14.629 15.015 8.857 1.00 0.37 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.19 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.19 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.19 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.19 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.19 C +ATOM 13 CG ARG C 2 -10.781 9.836 9.557 1.00 -0.19 C +ATOM 14 CD ARG C 2 -9.688 9.672 10.603 1.00 -0.27 C +ATOM 15 NE ARG C 2 -10.095 8.762 11.670 1.00 -0.02 N +ATOM 16 CZ ARG C 2 -9.328 8.407 12.697 1.00 -0.11 C +ATOM 17 NH1 ARG C 2 -8.093 8.881 12.818 1.00 -0.11 N +ATOM 18 NH2 ARG C 2 -9.799 7.571 13.612 1.00 -0.11 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.53 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.53 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.53 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.53 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.53 C +ATOM 24 OG SER C 3 -9.469 5.860 4.301 1.00 0.53 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.83 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.83 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.83 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.83 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.83 C +ATOM 30 CG PRO C 4 -13.386 4.072 5.907 1.00 1.83 C +ATOM 31 CD PRO C 4 -12.835 5.409 5.503 1.00 1.79 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.27 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.27 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.27 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.27 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.27 C +ATOM 37 CG1 ILE C 5 -7.010 2.186 4.531 1.00 1.27 C +ATOM 38 CG2 ILE C 5 -6.867 4.369 5.791 1.00 1.27 C +ATOM 39 CD1 ILE C 5 -6.352 2.589 3.219 1.00 0.78 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 0.36 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 0.36 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 0.36 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 0.36 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 0.36 C +ATOM 45 OG1 THR C 6 -7.877 -1.047 10.083 1.00 0.36 O +ATOM 46 CG2 THR C 6 -5.660 -1.595 9.316 1.00 0.36 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 1.67 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 1.67 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 1.67 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 1.67 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 1.67 C +ATOM 52 CG LEU C 7 -0.586 1.361 10.003 1.00 1.67 C +ATOM 53 CD1 LEU C 7 -0.245 2.561 9.125 1.00 1.47 C +ATOM 54 CD2 LEU C 7 0.123 1.459 11.349 1.00 1.47 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 1.53 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 1.53 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 1.53 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 1.53 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 1.53 C +ATOM 60 CG TRP C 8 -3.778 -4.132 8.623 1.00 1.53 C +ATOM 61 CD1 TRP C 8 -4.543 -3.864 9.724 1.00 1.48 C +ATOM 62 CD2 TRP C 8 -4.627 -4.827 7.704 1.00 1.48 C +ATOM 63 CE2 TRP C 8 -5.895 -4.945 8.315 1.00 1.48 C +ATOM 64 CE3 TRP C 8 -4.438 -5.361 6.423 1.00 1.48 C +ATOM 65 NE1 TRP C 8 -5.817 -4.350 9.545 1.00 1.48 N +ATOM 66 CZ2 TRP C 8 -6.971 -5.576 7.685 1.00 1.48 C +ATOM 67 CZ3 TRP C 8 -5.509 -5.988 5.798 1.00 1.48 C +ATOM 68 CH2 TRP C 8 -6.759 -6.089 6.432 1.00 1.48 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 0.99 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 0.99 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 0.99 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 0.99 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 0.99 C +ATOM 74 CG GLN C 9 -6.909 -2.876 5.536 1.00 0.99 C +ATOM 75 CD GLN C 9 -8.380 -2.588 5.772 1.00 1.01 C +ATOM 76 OE1 GLN C 9 -8.747 -1.503 6.236 1.00 0.18 O +ATOM 77 NE2 GLN C 9 -9.233 -3.556 5.455 1.00 0.18 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 1.49 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 1.49 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 1.49 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 1.49 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 1.49 C +ATOM 83 CG PHE C 10 -2.108 3.759 4.386 1.00 1.49 C +ATOM 84 CD1 PHE C 10 -0.774 3.962 4.715 1.00 1.11 C +ATOM 85 CD2 PHE C 10 -2.723 4.646 3.512 1.00 1.11 C +ATOM 86 CE1 PHE C 10 -0.062 5.033 4.181 1.00 1.11 C +ATOM 87 CE2 PHE C 10 -2.019 5.719 2.973 1.00 1.11 C +ATOM 88 CZ PHE C 10 -0.688 5.911 3.310 1.00 1.11 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 1.90 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 1.90 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 1.90 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 1.90 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 1.90 C +ATOM 94 CG LEU C 11 1.563 -0.193 6.084 1.00 1.90 C +ATOM 95 CD1 LEU C 11 2.186 -1.088 7.150 1.00 1.32 C +ATOM 96 CD2 LEU C 11 2.551 0.879 5.635 1.00 1.32 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 0.28 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 0.28 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 0.28 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 0.28 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 0.28 C +ATOM 102 CG LEU C 12 -2.028 -5.371 2.069 1.00 0.28 C +ATOM 103 CD1 LEU C 12 -0.567 -5.585 2.450 1.00 0.20 C +ATOM 104 CD2 LEU C 12 -2.953 -6.042 3.079 1.00 0.20 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 0.74 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 0.74 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 0.74 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 0.74 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 0.74 C +ATOM 110 CG GLN C 13 -3.929 1.848 -1.293 1.00 0.74 C +ATOM 111 CD GLN C 13 -4.756 3.022 -0.804 1.00 0.66 C +ATOM 112 OE1 GLN C 13 -5.828 2.842 -0.217 1.00 -0.65 O +ATOM 113 NE2 GLN C 13 -4.265 4.234 -1.043 1.00 -0.65 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 1.80 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 1.80 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 1.80 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 1.80 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 1.80 C +ATOM 119 CG LEU C 14 1.143 3.323 0.688 1.00 1.80 C +ATOM 120 CD1 LEU C 14 2.075 3.824 1.786 1.00 1.32 C +ATOM 121 CD2 LEU C 14 0.851 4.430 -0.320 1.00 1.32 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 1.91 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.91 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 1.91 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 1.91 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.91 C +ATOM 127 CG LEU C 15 3.332 -2.890 0.485 1.00 1.91 C +ATOM 128 CD1 LEU C 15 3.010 -3.921 1.562 1.00 1.62 C +ATOM 129 CD2 LEU C 15 4.799 -2.975 0.078 1.00 1.62 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.86 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.86 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.86 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.86 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.86 C +ATOM 135 OG SER C 16 -1.909 -3.364 -3.442 1.00 0.86 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.444 2.957 -7.487 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.392 2.894 -8.300 1.00 0.08 O +ATOM 143 OD2 ASP C 17 -0.477 3.795 -7.591 1.00 0.08 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.03 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.03 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.03 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.03 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.03 C +ATOM 149 CG PRO C 18 3.432 -0.355 -10.189 1.00 2.03 C +ATOM 150 CD PRO C 18 2.228 0.065 -9.397 1.00 2.09 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.41 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.41 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.41 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.41 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.41 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.81 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.81 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.81 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.81 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.81 C +ATOM 161 CG TYR C 20 2.961 4.675 -3.340 1.00 1.81 C +ATOM 162 CD1 TYR C 20 3.113 5.981 -2.881 1.00 1.02 C +ATOM 163 CD2 TYR C 20 1.768 4.333 -3.968 1.00 1.02 C +ATOM 164 CE1 TYR C 20 2.101 6.923 -3.042 1.00 1.02 C +ATOM 165 CE2 TYR C 20 0.750 5.266 -4.134 1.00 1.02 C +ATOM 166 CZ TYR C 20 0.925 6.556 -3.669 1.00 1.02 C +ATOM 167 OH TYR C 20 -0.079 7.484 -3.831 1.00 1.02 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.37 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.37 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.37 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.37 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.37 C +ATOM 178 CG HIS C 22 9.715 6.138 -4.291 1.00 1.37 C +ATOM 179 ND1 HIS C 22 8.388 5.972 -4.623 1.00 1.05 N +ATOM 180 CD2 HIS C 22 9.809 7.350 -3.696 1.00 1.05 C +ATOM 181 CE1 HIS C 22 7.709 7.042 -4.245 1.00 1.05 C +ATOM 182 NE2 HIS C 22 8.548 7.893 -3.680 1.00 1.05 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.642 4.905 -0.502 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.405 6.660 -0.936 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.532 5.925 -0.291 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.71 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.71 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.71 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.71 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.71 C +ATOM 196 CG1 ILE C 24 6.080 -0.375 1.959 1.00 1.71 C +ATOM 197 CG2 ILE C 24 5.286 1.330 0.274 1.00 1.71 C +ATOM 198 CD1 ILE C 24 4.802 -0.325 2.785 1.00 1.57 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.03 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.03 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.03 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.03 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.03 C +ATOM 204 CG ARG C 25 11.024 -2.444 -1.472 1.00 1.03 C +ATOM 205 CD ARG C 25 12.225 -2.265 -2.389 1.00 0.74 C +ATOM 206 NE ARG C 25 13.484 -2.392 -1.660 1.00 0.34 N +ATOM 207 CZ ARG C 25 14.085 -1.401 -1.007 1.00 -0.24 C +ATOM 208 NH1 ARG C 25 13.550 -0.185 -0.979 1.00 -0.24 N +ATOM 209 NH2 ARG C 25 15.228 -1.627 -0.377 1.00 -0.24 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.02 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.02 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.02 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.02 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.02 C +ATOM 215 CG TRP C 26 5.631 -6.833 -1.607 1.00 2.02 C +ATOM 216 CD1 TRP C 26 4.781 -6.301 -2.536 1.00 1.60 C +ATOM 217 CD2 TRP C 26 4.847 -7.060 -0.431 1.00 1.60 C +ATOM 218 CE2 TRP C 26 3.529 -6.642 -0.720 1.00 1.60 C +ATOM 219 CE3 TRP C 26 5.132 -7.577 0.840 1.00 1.60 C +ATOM 220 NE1 TRP C 26 3.516 -6.184 -2.009 1.00 1.60 N +ATOM 221 CZ2 TRP C 26 2.497 -6.726 0.218 1.00 1.60 C +ATOM 222 CZ3 TRP C 26 4.104 -7.660 1.772 1.00 1.60 C +ATOM 223 CH2 TRP C 26 2.803 -7.236 1.453 1.00 1.60 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.69 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.69 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.69 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.69 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.69 C +ATOM 229 OG1 THR C 27 11.278 -7.766 2.391 1.00 1.69 O +ATOM 230 CG2 THR C 27 12.210 -5.934 1.133 1.00 1.69 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.28 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.28 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.28 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.28 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.28 C +ATOM 236 OG SER C 28 9.604 -13.486 1.145 1.00 0.28 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.65 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.65 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.65 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.65 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.65 C +ATOM 242 CG ASP C 29 8.240 -15.778 -2.496 1.00 0.65 C +ATOM 243 OD1 ASP C 29 9.098 -15.636 -1.598 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 8.004 -16.882 -3.032 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.16 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.16 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.16 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.16 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.16 C +ATOM 250 CG ASP C 30 7.517 -15.142 2.993 1.00 1.16 C +ATOM 251 OD1 ASP C 30 7.861 -13.940 2.962 1.00 -0.15 O +ATOM 252 OD2 ASP C 30 8.135 -16.000 3.659 1.00 -0.15 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.53 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.53 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.53 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.53 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.88 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.88 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.88 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.88 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.88 C +ATOM 262 CG ARG C 32 9.338 -11.178 5.051 1.00 0.88 C +ATOM 263 CD ARG C 32 10.687 -11.883 5.006 1.00 0.63 C +ATOM 264 NE ARG C 32 10.809 -12.738 3.829 1.00 -0.34 N +ATOM 265 CZ ARG C 32 11.792 -13.610 3.624 1.00 -0.29 C +ATOM 266 NH1 ARG C 32 12.763 -13.760 4.519 1.00 -0.29 N +ATOM 267 NH2 ARG C 32 11.806 -14.338 2.517 1.00 -0.29 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.96 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.96 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.96 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.96 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.96 C +ATOM 273 CG PHE C 33 6.167 -4.694 4.269 1.00 1.96 C +ATOM 274 CD1 PHE C 33 5.465 -5.643 5.001 1.00 1.53 C +ATOM 275 CD2 PHE C 33 6.259 -3.400 4.765 1.00 1.53 C +ATOM 276 CE1 PHE C 33 4.861 -5.308 6.211 1.00 1.53 C +ATOM 277 CE2 PHE C 33 5.658 -3.057 5.974 1.00 1.53 C +ATOM 278 CZ PHE C 33 4.959 -4.012 6.694 1.00 1.53 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.13 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.13 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.13 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.13 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.13 C +ATOM 284 CG GLN C 34 12.992 -2.144 3.955 1.00 1.13 C +ATOM 285 CD GLN C 34 14.407 -2.502 3.541 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.700 -2.656 2.351 1.00 -0.32 O +ATOM 287 NE2 GLN C 34 15.295 -2.638 4.520 1.00 -0.32 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.89 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.89 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.89 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.89 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.89 C +ATOM 293 CG LEU C 35 8.030 0.883 6.344 1.00 0.89 C +ATOM 294 CD1 LEU C 35 7.731 1.454 7.727 1.00 -0.01 C +ATOM 295 CD2 LEU C 35 6.871 1.148 5.389 1.00 -0.01 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.836 2.797 0.073 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.375 0.757 0.191 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 0.99 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 0.99 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 0.99 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 0.99 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 0.99 C +ATOM 308 CG GLN C 37 12.002 6.918 0.789 1.00 0.99 C +ATOM 309 CD GLN C 37 13.201 7.692 1.305 1.00 0.40 C +ATOM 310 OE1 GLN C 37 13.056 8.775 1.881 1.00 -0.61 O +ATOM 311 NE2 GLN C 37 14.394 7.142 1.103 1.00 -0.61 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.120 5.642 7.153 1.00 2.03 C +ATOM 318 CD PRO C 38 12.282 5.467 5.670 1.00 2.05 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.19 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.19 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.19 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.19 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.19 C +ATOM 324 CG GLU C 39 11.032 9.903 8.783 1.00 1.19 C +ATOM 325 CD GLU C 39 10.210 10.040 10.054 1.00 1.23 C +ATOM 326 OE1 GLU C 39 10.705 9.662 11.141 1.00 0.41 O +ATOM 327 OE2 GLU C 39 9.061 10.527 9.963 1.00 0.41 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.39 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.39 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.39 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.39 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.39 C +ATOM 333 CG GLU C 40 7.550 9.908 1.252 1.00 0.39 C +ATOM 334 CD GLU C 40 7.349 11.412 1.343 1.00 0.40 C +ATOM 335 OE1 GLU C 40 8.336 12.143 1.583 1.00 -0.35 O +ATOM 336 OE2 GLU C 40 6.194 11.863 1.175 1.00 -0.35 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.85 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.85 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.85 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.85 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.85 C +ATOM 342 CG1 VAL C 41 4.352 4.380 4.993 1.00 1.85 C +ATOM 343 CG2 VAL C 41 6.249 4.573 3.359 1.00 1.85 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.22 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.22 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.22 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.22 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.22 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.71 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.71 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.71 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.71 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.71 C +ATOM 354 CG ARG C 43 3.915 13.828 5.165 1.00 0.71 C +ATOM 355 CD ARG C 43 4.841 14.641 4.271 1.00 0.54 C +ATOM 356 NE ARG C 43 4.989 14.032 2.952 1.00 0.25 N +ATOM 357 CZ ARG C 43 4.058 14.046 2.002 1.00 0.32 C +ATOM 358 NH1 ARG C 43 2.889 14.640 2.208 1.00 0.32 N +ATOM 359 NH2 ARG C 43 4.299 13.461 0.838 1.00 0.32 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.32 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.32 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.32 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.32 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.32 C +ATOM 365 CG LEU C 44 2.475 9.381 1.501 1.00 0.32 C +ATOM 366 CD1 LEU C 44 2.895 8.227 0.597 1.00 0.47 C +ATOM 367 CD2 LEU C 44 1.529 10.326 0.766 1.00 0.47 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.650 6.516 8.636 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.465 6.596 9.988 1.00 1.29 C +ATOM 375 CD2 TRP C 45 -1.890 5.831 8.440 1.00 1.29 C +ATOM 376 CE2 TRP C 45 -2.405 5.524 9.719 1.00 1.29 C +ATOM 377 CE3 TRP C 45 -2.618 5.446 7.305 1.00 1.29 C +ATOM 378 NE1 TRP C 45 -1.517 6.001 10.645 1.00 1.29 N +ATOM 379 CZ2 TRP C 45 -3.616 4.849 9.894 1.00 1.29 C +ATOM 380 CZ3 TRP C 45 -3.822 4.776 7.482 1.00 1.29 C +ATOM 381 CH2 TRP C 45 -4.307 4.485 8.768 1.00 1.29 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.45 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.45 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.45 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.45 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.76 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.76 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.76 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.76 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.76 C +ATOM 391 CG GLU C 47 -0.658 14.125 4.106 1.00 0.76 C +ATOM 392 CD GLU C 47 -0.012 14.268 2.736 1.00 0.77 C +ATOM 393 OE1 GLU C 47 0.958 15.047 2.601 1.00 -0.22 O +ATOM 394 OE2 GLU C 47 -0.482 13.595 1.791 1.00 -0.22 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.04 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.04 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.04 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.04 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.04 C +ATOM 400 CG GLU C 48 -5.520 7.614 4.491 1.00 1.04 C +ATOM 401 CD GLU C 48 -6.087 7.854 3.101 1.00 1.06 C +ATOM 402 OE1 GLU C 48 -7.151 7.282 2.772 1.00 0.21 O +ATOM 403 OE2 GLU C 48 -5.461 8.619 2.333 1.00 0.21 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.19 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.19 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.19 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.19 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.19 C +ATOM 409 CG LYS C 49 -4.995 7.648 9.398 1.00 1.19 C +ATOM 410 CD LYS C 49 -6.354 6.999 9.170 1.00 0.76 C +ATOM 411 CE LYS C 49 -7.080 6.742 10.484 1.00 0.12 C +ATOM 412 NZ LYS C 49 -8.407 6.093 10.266 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.17 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.17 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.17 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.17 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.27 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.27 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.27 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.27 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.27 C +ATOM 422 CG LYS C 51 -3.691 11.681 13.017 1.00 1.27 C +ATOM 423 CD LYS C 51 -4.359 12.509 14.108 1.00 0.93 C +ATOM 424 CE LYS C 51 -5.564 11.789 14.699 1.00 0.57 C +ATOM 425 NZ LYS C 51 -6.164 12.552 15.833 1.00 0.22 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.56 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.56 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.56 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.56 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.56 C +ATOM 431 CG PRO C 52 -1.560 17.764 11.922 1.00 1.56 C +ATOM 432 CD PRO C 52 -2.439 16.549 11.842 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.72 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.72 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.72 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.72 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.72 C +ATOM 438 CG LYS C 53 1.852 17.377 14.777 1.00 0.72 C +ATOM 439 CD LYS C 53 1.689 17.801 16.231 1.00 0.29 C +ATOM 440 CE LYS C 53 1.508 19.308 16.357 1.00 0.15 C +ATOM 441 NZ LYS C 53 1.519 19.749 17.784 1.00 0.09 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.41 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.41 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.41 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.41 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.41 C +ATOM 447 CG MET C 54 1.756 9.539 11.092 1.00 1.41 C +ATOM 448 SD MET C 54 1.787 8.620 12.680 1.00 1.16 S +ATOM 449 CE MET C 54 0.068 8.848 13.215 1.00 0.71 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.782 11.031 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.468 9.963 14.701 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.955 12.152 14.860 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.26 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.26 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.26 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.26 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.26 C +ATOM 463 CG TRP C 56 9.531 5.291 11.321 1.00 1.26 C +ATOM 464 CD1 TRP C 56 10.731 4.994 11.905 1.00 1.09 C +ATOM 465 CD2 TRP C 56 8.901 4.038 11.037 1.00 1.09 C +ATOM 466 CE2 TRP C 56 9.777 3.021 11.477 1.00 1.09 C +ATOM 467 CE3 TRP C 56 7.679 3.676 10.454 1.00 1.09 C +ATOM 468 NE1 TRP C 56 10.885 3.630 12.002 1.00 1.09 N +ATOM 469 CZ2 TRP C 56 9.468 1.665 11.352 1.00 1.09 C +ATOM 470 CZ3 TRP C 56 7.375 2.326 10.330 1.00 1.09 C +ATOM 471 CH2 TRP C 56 8.267 1.338 10.778 1.00 1.09 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.51 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.51 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.51 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.51 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.51 C +ATOM 477 CG LYS C 57 8.642 7.806 17.871 1.00 0.51 C +ATOM 478 CD LYS C 57 9.049 9.022 18.693 1.00 0.18 C +ATOM 479 CE LYS C 57 9.123 8.694 20.178 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.516 9.886 20.989 1.00 -0.00 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.23 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.23 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.23 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.23 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.23 C +ATOM 486 CG ASN C 58 3.961 9.047 17.238 1.00 1.23 C +ATOM 487 OD1 ASN C 58 4.643 8.703 18.207 1.00 0.08 O +ATOM 488 ND2 ASN C 58 3.582 10.303 17.039 1.00 0.08 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 494 CG MET C 59 3.336 4.042 10.607 1.00 0.77 C +ATOM 495 SD MET C 59 3.755 4.446 8.866 1.00 0.74 S +ATOM 496 CE MET C 59 5.329 3.557 8.702 1.00 -0.34 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.36 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.36 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.36 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.36 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.36 C +ATOM 502 CG HIS C 60 8.267 1.062 14.931 1.00 1.36 C +ATOM 503 ND1 HIS C 60 8.250 -0.126 14.232 1.00 0.80 N +ATOM 504 CD2 HIS C 60 9.008 0.838 16.041 1.00 0.80 C +ATOM 505 CE1 HIS C 60 8.953 -1.029 14.895 1.00 0.80 C +ATOM 506 NE2 HIS C 60 9.424 -0.470 15.996 1.00 0.80 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.10 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.10 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.10 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.10 C +ATOM 512 CG ARG C 61 3.169 2.855 19.782 1.00 1.10 C +ATOM 513 CD ARG C 61 3.912 1.891 20.695 1.00 1.14 C +ATOM 514 NE ARG C 61 3.148 1.595 21.904 1.00 0.69 N +ATOM 515 CZ ARG C 61 2.118 0.756 21.963 1.00 0.58 C +ATOM 516 NH1 ARG C 61 1.707 0.109 20.878 1.00 0.58 N +ATOM 517 NH2 ARG C 61 1.493 0.561 23.115 1.00 0.58 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.10 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.10 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.10 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.10 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.10 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.941 -0.757 11.711 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.233 -0.750 10.900 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.820 -1.437 10.933 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.07 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.07 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.07 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.07 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.07 C +ATOM 536 CG ARG C 64 6.467 -1.846 17.880 1.00 1.07 C +ATOM 537 CD ARG C 64 7.347 -1.425 19.048 1.00 0.77 C +ATOM 538 NE ARG C 64 6.932 -0.138 19.598 1.00 0.57 N +ATOM 539 CZ ARG C 64 7.417 1.041 19.216 1.00 0.09 C +ATOM 540 NH1 ARG C 64 8.346 1.118 18.271 1.00 0.09 N +ATOM 541 NH2 ARG C 64 6.968 2.151 19.784 1.00 0.09 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.16 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.16 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.16 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.16 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.70 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.70 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.70 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.70 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.70 C +ATOM 551 CG TYR C 66 -0.623 -4.182 13.510 1.00 1.70 C +ATOM 552 CD1 TYR C 66 -1.940 -4.105 13.957 1.00 0.66 C +ATOM 553 CD2 TYR C 66 -0.205 -3.282 12.535 1.00 0.66 C +ATOM 554 CE1 TYR C 66 -2.818 -3.155 13.446 1.00 0.66 C +ATOM 555 CE2 TYR C 66 -1.075 -2.328 12.017 1.00 0.66 C +ATOM 556 CZ TYR C 66 -2.378 -2.272 12.478 1.00 0.66 C +ATOM 557 OH TYR C 66 -3.243 -1.330 11.969 1.00 0.66 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.42 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.42 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.42 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.42 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.42 C +ATOM 563 CG LYS C 67 5.013 -7.135 16.930 1.00 0.42 C +ATOM 564 CD LYS C 67 6.285 -6.930 17.743 1.00 0.58 C +ATOM 565 CE LYS C 67 7.435 -6.445 16.871 1.00 0.45 C +ATOM 566 NZ LYS C 67 8.688 -6.256 17.660 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.23 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.23 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.23 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.23 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.23 C +ATOM 572 CG LYS C 68 0.714 -7.370 21.584 1.00 -0.23 C +ATOM 573 CD LYS C 68 0.164 -6.458 22.674 1.00 0.24 C +ATOM 574 CE LYS C 68 1.282 -5.839 23.502 1.00 0.48 C +ATOM 575 NZ LYS C 68 0.752 -4.889 24.525 1.00 0.41 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.11 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.11 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.11 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.11 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.11 C +ATOM 581 CG LYS C 69 -3.761 -6.786 17.443 1.00 1.11 C +ATOM 582 CD LYS C 69 -4.378 -5.596 16.720 1.00 0.83 C +ATOM 583 CE LYS C 69 -4.855 -4.531 17.698 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.472 -3.368 16.994 1.00 0.48 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.32 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.32 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.32 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.32 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.391 -8.043 12.566 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.205 -7.255 10.481 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.251 -6.792 12.680 1.00 0.97 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.58 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.58 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.58 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.58 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.58 C +ATOM 602 CG1 ILE C 72 1.668 -6.329 9.646 1.00 1.58 C +ATOM 603 CG2 ILE C 72 3.961 -6.143 10.685 1.00 1.58 C +ATOM 604 CD1 ILE C 72 1.630 -4.890 9.150 1.00 1.40 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.219 -11.253 11.868 1.00 1.11 C +ATOM 611 CD GLU C 73 6.345 -12.761 12.020 1.00 0.91 C +ATOM 612 OE1 GLU C 73 6.663 -13.447 11.022 1.00 -0.04 O +ATOM 613 OE2 GLU C 73 6.123 -13.260 13.146 1.00 -0.04 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.80 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.80 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.80 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.80 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.80 C +ATOM 619 OG1 THR C 74 8.880 -5.629 14.516 1.00 0.80 O +ATOM 620 CG2 THR C 74 11.091 -6.084 13.674 1.00 0.80 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.440 -9.683 8.965 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.986 -9.430 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.25 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.25 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.25 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.25 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.25 C +ATOM 633 CG LYS C 76 13.524 -10.567 15.350 1.00 0.25 C +ATOM 634 CD LYS C 76 13.795 -11.654 16.382 1.00 -0.10 C +ATOM 635 CE LYS C 76 12.596 -11.871 17.295 1.00 0.43 C +ATOM 636 NZ LYS C 76 12.852 -12.947 18.300 1.00 0.34 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.66 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.66 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.66 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.66 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.82 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.82 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.82 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.82 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.82 C +ATOM 646 CG LYS C 78 16.919 -7.980 8.251 1.00 0.82 C +ATOM 647 CD LYS C 78 18.080 -7.635 7.327 1.00 0.12 C +ATOM 648 CE LYS C 78 18.948 -8.852 7.039 1.00 0.64 C +ATOM 649 NZ LYS C 78 20.100 -8.513 6.151 1.00 0.14 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.66 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.66 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.66 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.66 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.66 C +ATOM 655 CG PRO C 79 18.400 -1.836 10.056 1.00 1.66 C +ATOM 656 CD PRO C 79 18.279 -3.292 9.707 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 662 CG TYR C 80 13.783 1.241 7.981 1.00 1.42 C +ATOM 663 CD1 TYR C 80 13.131 2.168 8.791 1.00 1.28 C +ATOM 664 CD2 TYR C 80 15.135 1.434 7.717 1.00 1.28 C +ATOM 665 CE1 TYR C 80 13.808 3.260 9.323 1.00 1.28 C +ATOM 666 CE2 TYR C 80 15.822 2.523 8.244 1.00 1.28 C +ATOM 667 CZ TYR C 80 15.151 3.429 9.045 1.00 1.28 C +ATOM 668 OH TYR C 80 15.827 4.508 9.569 1.00 1.28 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.59 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.59 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.59 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.59 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.59 C +ATOM 674 CG GLN C 81 13.638 -5.105 5.887 1.00 0.59 C +ATOM 675 CD GLN C 81 14.675 -6.133 5.475 1.00 0.47 C +ATOM 676 OE1 GLN C 81 14.366 -7.319 5.324 1.00 -0.19 O +ATOM 677 NE2 GLN C 81 15.913 -5.686 5.292 1.00 -0.19 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.68 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.68 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.68 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.68 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.68 C +ATOM 683 CG TYR C 82 7.841 -4.024 9.916 1.00 1.68 C +ATOM 684 CD1 TYR C 82 7.721 -4.129 11.300 1.00 1.42 C +ATOM 685 CD2 TYR C 82 8.401 -2.865 9.390 1.00 1.42 C +ATOM 686 CE1 TYR C 82 8.148 -3.105 12.139 1.00 1.42 C +ATOM 687 CE2 TYR C 82 8.831 -1.834 10.219 1.00 1.42 C +ATOM 688 CZ TYR C 82 8.701 -1.963 11.590 1.00 1.42 C +ATOM 689 OH TYR C 82 9.125 -0.946 12.415 1.00 1.42 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.13 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.13 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.13 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.13 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.13 C +ATOM 695 CG ARG C 83 6.554 -11.638 7.286 1.00 1.13 C +ATOM 696 CD ARG C 83 7.323 -12.903 7.642 1.00 0.94 C +ATOM 697 NE ARG C 83 6.806 -14.067 6.929 1.00 0.71 N +ATOM 698 CZ ARG C 83 5.728 -14.758 7.287 1.00 -0.30 C +ATOM 699 NH1 ARG C 83 5.028 -14.414 8.363 1.00 -0.30 N +ATOM 700 NH2 ARG C 83 5.345 -15.802 6.566 1.00 -0.30 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.52 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.52 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.52 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.52 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.52 C +ATOM 706 CG PHE C 84 1.196 -8.138 5.923 1.00 1.52 C +ATOM 707 CD1 PHE C 84 0.030 -7.823 6.610 1.00 1.00 C +ATOM 708 CD2 PHE C 84 1.795 -7.160 5.141 1.00 1.00 C +ATOM 709 CE1 PHE C 84 -0.531 -6.552 6.518 1.00 1.00 C +ATOM 710 CE2 PHE C 84 1.240 -5.887 5.044 1.00 1.00 C +ATOM 711 CZ PHE C 84 0.077 -5.585 5.733 1.00 1.00 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.049 -14.161 11.336 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.860 -11.833 11.819 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.065 8.619 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.404 -16.973 8.209 1.00 0.30 O +ATOM 726 ND2 ASN C 86 -1.521 -15.977 9.885 1.00 0.30 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.63 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.63 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.63 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.63 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.63 C +ATOM 732 CG TYR C 87 0.437 -11.003 1.769 1.00 1.63 C +ATOM 733 CD1 TYR C 87 1.154 -11.596 0.732 1.00 1.25 C +ATOM 734 CD2 TYR C 87 -0.436 -9.967 1.456 1.00 1.25 C +ATOM 735 CE1 TYR C 87 1.006 -11.166 -0.582 1.00 1.25 C +ATOM 736 CE2 TYR C 87 -0.593 -9.529 0.145 1.00 1.25 C +ATOM 737 CZ TYR C 87 0.131 -10.134 -0.866 1.00 1.25 C +ATOM 738 OH TYR C 87 -0.020 -9.704 -2.165 1.00 1.25 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.10 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.10 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.10 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.10 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.10 C +ATOM 744 CG PRO C 88 -2.733 -14.299 -0.305 1.00 2.10 C +ATOM 745 CD PRO C 88 -1.559 -14.893 0.420 1.00 1.98 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.04 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.04 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.04 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.04 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.04 C +ATOM 751 CG GLU C 89 -4.068 -16.983 4.768 1.00 -0.04 C +ATOM 752 CD GLU C 89 -5.157 -17.719 4.004 1.00 0.20 C +ATOM 753 OE1 GLU C 89 -6.299 -17.810 4.510 1.00 -0.22 O +ATOM 754 OE2 GLU C 89 -4.866 -18.211 2.890 1.00 -0.22 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.29 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.29 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.29 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.29 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.29 C +ATOM 760 CG HIS C 90 -3.826 -9.775 5.175 1.00 0.29 C +ATOM 761 ND1 HIS C 90 -2.727 -10.475 4.726 1.00 -0.45 N +ATOM 762 CD2 HIS C 90 -3.791 -8.574 4.552 1.00 -0.45 C +ATOM 763 CE1 HIS C 90 -2.055 -9.726 3.868 1.00 -0.45 C +ATOM 764 NE2 HIS C 90 -2.680 -8.567 3.744 1.00 -0.45 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 1.00 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 1.00 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 1.00 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 1.00 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 1.00 C +ATOM 770 CG LEU C 91 -5.199 -9.191 1.178 1.00 1.00 C +ATOM 771 CD1 LEU C 91 -4.385 -9.074 -0.107 1.00 0.90 C +ATOM 772 CD2 LEU C 91 -5.633 -7.815 1.670 1.00 0.90 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.47 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.47 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.47 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.47 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.47 C +ATOM 778 CG HIS C 92 -8.541 -15.162 1.639 1.00 0.47 C +ATOM 779 ND1 HIS C 92 -8.685 -16.048 2.685 1.00 -0.14 N +ATOM 780 CD2 HIS C 92 -7.239 -15.219 1.271 1.00 -0.14 C +ATOM 781 CE1 HIS C 92 -7.517 -16.615 2.938 1.00 -0.14 C +ATOM 782 NE2 HIS C 92 -6.623 -16.129 2.093 1.00 -0.14 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.42 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.42 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.42 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.42 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.42 C +ATOM 788 CG HIS C 93 -10.926 -10.569 6.398 1.00 -0.42 C +ATOM 789 ND1 HIS C 93 -10.224 -10.963 7.517 1.00 -0.53 N +ATOM 790 CD2 HIS C 93 -10.305 -9.460 5.932 1.00 -0.53 C +ATOM 791 CE1 HIS C 93 -9.221 -10.124 7.718 1.00 -0.53 C +ATOM 792 NE2 HIS C 93 -9.248 -9.203 6.770 1.00 -0.53 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_2.pdb b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_2.pdb new file mode 100644 index 0000000..e115ad8 --- /dev/null +++ b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_2.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.08 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.08 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.08 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.08 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.08 C +ATOM 6 CG PRO C 1 -15.943 14.764 7.848 1.00 0.08 C +ATOM 7 CD PRO C 1 -16.453 13.966 9.013 1.00 0.39 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.24 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.24 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.24 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.24 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.24 C +ATOM 13 CG ARG C 2 -10.742 9.773 9.516 1.00 -0.24 C +ATOM 14 CD ARG C 2 -9.592 9.502 10.476 1.00 -0.31 C +ATOM 15 NE ARG C 2 -9.998 8.624 11.569 1.00 -0.06 N +ATOM 16 CZ ARG C 2 -9.203 8.233 12.562 1.00 -0.10 C +ATOM 17 NH1 ARG C 2 -7.939 8.637 12.619 1.00 -0.10 N +ATOM 18 NH2 ARG C 2 -9.676 7.431 13.506 1.00 -0.10 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.52 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.52 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.52 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.52 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.52 C +ATOM 24 OG SER C 3 -9.473 5.863 4.294 1.00 0.52 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.81 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.81 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.81 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.81 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.81 C +ATOM 30 CG PRO C 4 -13.390 4.082 5.909 1.00 1.81 C +ATOM 31 CD PRO C 4 -12.891 5.445 5.522 1.00 1.77 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.30 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.30 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.30 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.30 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.30 C +ATOM 37 CG1 ILE C 5 -6.979 2.191 4.561 1.00 1.30 C +ATOM 38 CG2 ILE C 5 -6.896 4.400 5.782 1.00 1.30 C +ATOM 39 CD1 ILE C 5 -6.299 2.590 3.258 1.00 0.78 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 0.36 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 0.36 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 0.36 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 0.36 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 0.36 C +ATOM 45 OG1 THR C 6 -7.863 -1.047 10.094 1.00 0.36 O +ATOM 46 CG2 THR C 6 -5.657 -1.598 9.298 1.00 0.36 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 1.67 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 1.67 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 1.67 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 1.67 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 1.67 C +ATOM 52 CG LEU C 7 -0.587 1.378 10.001 1.00 1.67 C +ATOM 53 CD1 LEU C 7 -0.260 2.589 9.133 1.00 1.48 C +ATOM 54 CD2 LEU C 7 0.123 1.472 11.347 1.00 1.48 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 1.51 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 1.51 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 1.51 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 1.51 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 1.51 C +ATOM 60 CG TRP C 8 -3.778 -4.147 8.597 1.00 1.51 C +ATOM 61 CD1 TRP C 8 -4.574 -3.860 9.671 1.00 1.45 C +ATOM 62 CD2 TRP C 8 -4.594 -4.877 7.676 1.00 1.45 C +ATOM 63 CE2 TRP C 8 -5.876 -4.996 8.257 1.00 1.45 C +ATOM 64 CE3 TRP C 8 -4.366 -5.441 6.414 1.00 1.45 C +ATOM 65 NE1 TRP C 8 -5.837 -4.369 9.473 1.00 1.45 N +ATOM 66 CZ2 TRP C 8 -6.926 -5.659 7.618 1.00 1.45 C +ATOM 67 CZ3 TRP C 8 -5.413 -6.100 5.779 1.00 1.45 C +ATOM 68 CH2 TRP C 8 -6.676 -6.202 6.384 1.00 1.45 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 0.99 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 0.99 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 0.99 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 0.99 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 0.99 C +ATOM 74 CG GLN C 9 -6.911 -2.881 5.523 1.00 0.99 C +ATOM 75 CD GLN C 9 -8.382 -2.592 5.761 1.00 1.01 C +ATOM 76 OE1 GLN C 9 -8.748 -1.511 6.231 1.00 0.18 O +ATOM 77 NE2 GLN C 9 -9.235 -3.558 5.437 1.00 0.18 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 1.49 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 1.49 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 1.49 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 1.49 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 1.49 C +ATOM 83 CG PHE C 10 -2.107 3.758 4.386 1.00 1.49 C +ATOM 84 CD1 PHE C 10 -0.779 3.972 4.732 1.00 1.10 C +ATOM 85 CD2 PHE C 10 -2.715 4.633 3.496 1.00 1.10 C +ATOM 86 CE1 PHE C 10 -0.066 5.043 4.198 1.00 1.10 C +ATOM 87 CE2 PHE C 10 -2.009 5.706 2.958 1.00 1.10 C +ATOM 88 CZ PHE C 10 -0.685 5.910 3.311 1.00 1.10 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 1.91 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 1.91 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 1.91 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 1.91 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 1.91 C +ATOM 94 CG LEU C 11 1.565 -0.193 6.083 1.00 1.91 C +ATOM 95 CD1 LEU C 11 2.183 -1.089 7.151 1.00 1.33 C +ATOM 96 CD2 LEU C 11 2.558 0.874 5.633 1.00 1.33 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 0.29 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 0.29 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 0.29 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 0.29 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 0.29 C +ATOM 102 CG LEU C 12 -2.039 -5.375 2.026 1.00 0.29 C +ATOM 103 CD1 LEU C 12 -0.555 -5.610 2.290 1.00 0.18 C +ATOM 104 CD2 LEU C 12 -2.891 -6.050 3.095 1.00 0.18 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 0.75 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 0.75 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 0.75 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 0.75 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 0.75 C +ATOM 110 CG GLN C 13 -3.966 1.820 -1.298 1.00 0.75 C +ATOM 111 CD GLN C 13 -4.761 3.017 -0.811 1.00 0.65 C +ATOM 112 OE1 GLN C 13 -5.774 2.867 -0.120 1.00 -0.66 O +ATOM 113 NE2 GLN C 13 -4.308 4.214 -1.167 1.00 -0.66 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 1.79 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 1.79 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 1.79 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 1.79 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 1.79 C +ATOM 119 CG LEU C 14 1.135 3.312 0.701 1.00 1.79 C +ATOM 120 CD1 LEU C 14 2.076 3.824 1.786 1.00 1.34 C +ATOM 121 CD2 LEU C 14 0.811 4.417 -0.299 1.00 1.34 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 1.89 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.89 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 1.89 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 1.89 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.89 C +ATOM 127 CG LEU C 15 3.321 -2.884 0.492 1.00 1.89 C +ATOM 128 CD1 LEU C 15 2.983 -3.903 1.575 1.00 1.61 C +ATOM 129 CD2 LEU C 15 4.792 -2.981 0.101 1.00 1.61 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.87 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.87 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.87 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.87 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.87 C +ATOM 135 OG SER C 16 -1.910 -3.373 -3.450 1.00 0.87 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.428 2.950 -7.493 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.284 2.796 -8.391 1.00 0.00 O +ATOM 143 OD2 ASP C 17 -0.412 3.875 -7.516 1.00 0.00 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.02 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.02 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.02 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.02 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.02 C +ATOM 149 CG PRO C 18 3.425 -0.347 -10.191 1.00 2.02 C +ATOM 150 CD PRO C 18 2.228 0.072 -9.386 1.00 2.13 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.44 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.44 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.44 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.44 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.44 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.82 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.82 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.82 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.82 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.82 C +ATOM 161 CG TYR C 20 2.955 4.667 -3.349 1.00 1.82 C +ATOM 162 CD1 TYR C 20 3.103 5.981 -2.908 1.00 1.02 C +ATOM 163 CD2 TYR C 20 1.761 4.311 -3.966 1.00 1.02 C +ATOM 164 CE1 TYR C 20 2.087 6.915 -3.077 1.00 1.02 C +ATOM 165 CE2 TYR C 20 0.738 5.237 -4.140 1.00 1.02 C +ATOM 166 CZ TYR C 20 0.910 6.535 -3.694 1.00 1.02 C +ATOM 167 OH TYR C 20 -0.100 7.455 -3.863 1.00 1.02 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.37 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.37 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.37 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.37 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.37 C +ATOM 178 CG HIS C 22 9.727 6.145 -4.275 1.00 1.37 C +ATOM 179 ND1 HIS C 22 8.393 5.987 -4.580 1.00 1.06 N +ATOM 180 CD2 HIS C 22 9.840 7.360 -3.687 1.00 1.06 C +ATOM 181 CE1 HIS C 22 7.728 7.062 -4.193 1.00 1.06 C +ATOM 182 NE2 HIS C 22 8.583 7.911 -3.648 1.00 1.06 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.639 4.899 -0.485 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.395 6.653 -0.950 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.529 5.920 -0.273 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.71 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.71 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.71 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.71 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.71 C +ATOM 196 CG1 ILE C 24 6.075 -0.378 1.950 1.00 1.71 C +ATOM 197 CG2 ILE C 24 5.288 1.341 0.276 1.00 1.71 C +ATOM 198 CD1 ILE C 24 4.798 -0.329 2.778 1.00 1.57 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.03 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.03 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.03 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.03 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.03 C +ATOM 204 CG ARG C 25 11.024 -2.421 -1.467 1.00 1.03 C +ATOM 205 CD ARG C 25 12.224 -2.325 -2.399 1.00 0.73 C +ATOM 206 NE ARG C 25 13.483 -2.475 -1.673 1.00 0.32 N +ATOM 207 CZ ARG C 25 14.125 -1.487 -1.057 1.00 -0.25 C +ATOM 208 NH1 ARG C 25 13.638 -0.251 -1.067 1.00 -0.25 N +ATOM 209 NH2 ARG C 25 15.264 -1.735 -0.426 1.00 -0.25 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.02 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.02 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.02 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.02 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.02 C +ATOM 215 CG TRP C 26 5.630 -6.835 -1.605 1.00 2.02 C +ATOM 216 CD1 TRP C 26 4.787 -6.271 -2.521 1.00 1.64 C +ATOM 217 CD2 TRP C 26 4.841 -7.097 -0.440 1.00 1.64 C +ATOM 218 CE2 TRP C 26 3.525 -6.666 -0.722 1.00 1.64 C +ATOM 219 CE3 TRP C 26 5.118 -7.655 0.815 1.00 1.64 C +ATOM 220 NE1 TRP C 26 3.519 -6.167 -1.996 1.00 1.64 N +ATOM 221 CZ2 TRP C 26 2.488 -6.777 0.207 1.00 1.64 C +ATOM 222 CZ3 TRP C 26 4.085 -7.764 1.738 1.00 1.64 C +ATOM 223 CH2 TRP C 26 2.787 -7.327 1.427 1.00 1.64 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.69 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.69 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.69 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.69 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.69 C +ATOM 229 OG1 THR C 27 11.278 -7.766 2.391 1.00 1.69 O +ATOM 230 CG2 THR C 27 12.210 -5.934 1.133 1.00 1.69 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.34 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.34 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.34 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.34 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.34 C +ATOM 236 OG SER C 28 9.599 -13.485 1.146 1.00 0.34 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.65 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.65 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.65 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.65 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.65 C +ATOM 242 CG ASP C 29 8.222 -15.788 -2.492 1.00 0.65 C +ATOM 243 OD1 ASP C 29 9.041 -15.667 -1.555 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 8.011 -16.879 -3.064 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.12 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.12 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.12 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.12 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.12 C +ATOM 250 CG ASP C 30 7.540 -15.146 2.960 1.00 1.12 C +ATOM 251 OD1 ASP C 30 7.848 -13.934 2.976 1.00 -0.18 O +ATOM 252 OD2 ASP C 30 8.213 -16.018 3.551 1.00 -0.18 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.54 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.54 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.54 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.54 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.85 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.85 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.85 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.85 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.85 C +ATOM 262 CG ARG C 32 9.332 -11.190 5.041 1.00 0.85 C +ATOM 263 CD ARG C 32 10.693 -11.871 5.016 1.00 0.64 C +ATOM 264 NE ARG C 32 10.780 -12.938 6.009 1.00 -0.33 N +ATOM 265 CZ ARG C 32 11.910 -13.523 6.396 1.00 -0.42 C +ATOM 266 NH1 ARG C 32 13.076 -13.153 5.880 1.00 -0.42 N +ATOM 267 NH2 ARG C 32 11.874 -14.484 7.307 1.00 -0.42 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.96 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.96 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.96 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.96 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.96 C +ATOM 273 CG PHE C 33 6.168 -4.693 4.269 1.00 1.96 C +ATOM 274 CD1 PHE C 33 5.484 -5.646 5.013 1.00 1.49 C +ATOM 275 CD2 PHE C 33 6.241 -3.393 4.753 1.00 1.49 C +ATOM 276 CE1 PHE C 33 4.882 -5.309 6.223 1.00 1.49 C +ATOM 277 CE2 PHE C 33 5.642 -3.049 5.961 1.00 1.49 C +ATOM 278 CZ PHE C 33 4.962 -4.008 6.694 1.00 1.49 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.13 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.13 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.13 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.13 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.13 C +ATOM 284 CG GLN C 34 12.995 -2.158 3.971 1.00 1.13 C +ATOM 285 CD GLN C 34 14.409 -2.517 3.556 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.710 -2.632 2.363 1.00 -0.34 O +ATOM 287 NE2 GLN C 34 15.288 -2.696 4.536 1.00 -0.34 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.98 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.98 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.98 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.98 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.98 C +ATOM 293 CG LEU C 35 8.036 0.875 6.350 1.00 0.98 C +ATOM 294 CD1 LEU C 35 7.742 1.441 7.736 1.00 0.08 C +ATOM 295 CD2 LEU C 35 6.870 1.136 5.402 1.00 0.08 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.834 2.800 0.073 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.378 0.756 0.192 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 0.99 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 0.99 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 0.99 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 0.99 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 0.99 C +ATOM 308 CG GLN C 37 12.012 6.940 0.803 1.00 0.99 C +ATOM 309 CD GLN C 37 13.158 7.793 1.314 1.00 0.42 C +ATOM 310 OE1 GLN C 37 12.942 8.852 1.913 1.00 -0.59 O +ATOM 311 NE2 GLN C 37 14.385 7.340 1.082 1.00 -0.59 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.120 5.641 7.152 1.00 2.03 C +ATOM 318 CD PRO C 38 12.277 5.473 5.668 1.00 2.07 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.17 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.17 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.17 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.17 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.17 C +ATOM 324 CG GLU C 39 11.041 9.896 8.776 1.00 1.17 C +ATOM 325 CD GLU C 39 10.229 10.031 10.054 1.00 1.22 C +ATOM 326 OE1 GLU C 39 10.712 9.606 11.128 1.00 0.41 O +ATOM 327 OE2 GLU C 39 9.099 10.564 9.981 1.00 0.41 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.42 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.42 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.42 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.42 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.42 C +ATOM 333 CG GLU C 40 7.529 9.869 1.248 1.00 0.42 C +ATOM 334 CD GLU C 40 7.280 11.367 1.324 1.00 0.40 C +ATOM 335 OE1 GLU C 40 8.258 12.140 1.445 1.00 -0.29 O +ATOM 336 OE2 GLU C 40 6.097 11.772 1.262 1.00 -0.29 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.85 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.85 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.85 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.85 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.85 C +ATOM 342 CG1 VAL C 41 4.353 4.381 5.000 1.00 1.85 C +ATOM 343 CG2 VAL C 41 6.243 4.571 3.356 1.00 1.85 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.23 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.23 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.23 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.23 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.23 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.72 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.72 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.72 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.72 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.72 C +ATOM 354 CG ARG C 43 3.917 13.830 5.168 1.00 0.72 C +ATOM 355 CD ARG C 43 4.881 14.689 4.363 1.00 0.51 C +ATOM 356 NE ARG C 43 5.167 14.100 3.058 1.00 0.32 N +ATOM 357 CZ ARG C 43 4.315 14.069 2.037 1.00 0.33 C +ATOM 358 NH1 ARG C 43 3.101 14.595 2.150 1.00 0.33 N +ATOM 359 NH2 ARG C 43 4.679 13.507 0.894 1.00 0.33 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.34 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.34 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.34 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.34 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.34 C +ATOM 365 CG LEU C 44 2.500 9.380 1.514 1.00 0.34 C +ATOM 366 CD1 LEU C 44 2.918 8.226 0.608 1.00 0.48 C +ATOM 367 CD2 LEU C 44 1.579 10.342 0.772 1.00 0.48 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.654 6.503 8.625 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.481 6.576 9.980 1.00 1.29 C +ATOM 375 CD2 TRP C 45 -1.887 5.809 8.415 1.00 1.29 C +ATOM 376 CE2 TRP C 45 -2.410 5.490 9.688 1.00 1.29 C +ATOM 377 CE3 TRP C 45 -2.603 5.425 7.273 1.00 1.29 C +ATOM 378 NE1 TRP C 45 -1.534 5.969 10.624 1.00 1.29 N +ATOM 379 CZ2 TRP C 45 -3.617 4.806 9.850 1.00 1.29 C +ATOM 380 CZ3 TRP C 45 -3.803 4.744 7.436 1.00 1.29 C +ATOM 381 CH2 TRP C 45 -4.296 4.442 8.716 1.00 1.29 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.35 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.35 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.35 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.35 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.76 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.76 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.76 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.76 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.76 C +ATOM 391 CG GLU C 47 -0.658 14.126 4.106 1.00 0.76 C +ATOM 392 CD GLU C 47 0.013 14.239 2.746 1.00 0.76 C +ATOM 393 OE1 GLU C 47 0.972 15.031 2.606 1.00 -0.24 O +ATOM 394 OE2 GLU C 47 -0.425 13.530 1.812 1.00 -0.24 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.04 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.04 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.04 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.04 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.04 C +ATOM 400 CG GLU C 48 -5.522 7.610 4.507 1.00 1.04 C +ATOM 401 CD GLU C 48 -6.077 7.816 3.107 1.00 1.06 C +ATOM 402 OE1 GLU C 48 -7.125 7.217 2.776 1.00 0.21 O +ATOM 403 OE2 GLU C 48 -5.460 8.583 2.335 1.00 0.21 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.19 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.19 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.19 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.19 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.19 C +ATOM 409 CG LYS C 49 -4.994 7.649 9.397 1.00 1.19 C +ATOM 410 CD LYS C 49 -6.349 7.017 9.107 1.00 0.77 C +ATOM 411 CE LYS C 49 -7.115 6.723 10.390 1.00 0.14 C +ATOM 412 NZ LYS C 49 -8.434 6.079 10.112 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.21 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.21 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.21 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.21 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 422 CG LYS C 51 -3.690 11.686 13.026 1.00 1.28 C +ATOM 423 CD LYS C 51 -4.348 12.517 14.120 1.00 0.93 C +ATOM 424 CE LYS C 51 -5.560 11.808 14.710 1.00 0.58 C +ATOM 425 NZ LYS C 51 -6.179 12.597 15.817 1.00 0.24 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.61 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.61 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.61 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.61 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.61 C +ATOM 431 CG PRO C 52 -1.579 17.759 11.908 1.00 1.61 C +ATOM 432 CD PRO C 52 -2.453 16.542 11.813 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.75 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.75 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.75 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.75 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.75 C +ATOM 438 CG LYS C 53 1.935 17.389 14.782 1.00 0.75 C +ATOM 439 CD LYS C 53 1.844 17.824 16.239 1.00 0.33 C +ATOM 440 CE LYS C 53 1.739 19.337 16.367 1.00 0.16 C +ATOM 441 NZ LYS C 53 1.646 19.767 17.794 1.00 0.27 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.41 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.41 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.41 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.41 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.41 C +ATOM 447 CG MET C 54 1.756 9.539 11.093 1.00 1.41 C +ATOM 448 SD MET C 54 1.784 8.620 12.682 1.00 1.16 S +ATOM 449 CE MET C 54 0.060 8.835 13.206 1.00 0.71 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.786 11.026 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.475 9.956 14.698 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.959 12.144 14.864 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.19 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.19 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.19 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.19 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.19 C +ATOM 463 CG TRP C 56 9.532 5.292 11.321 1.00 1.19 C +ATOM 464 CD1 TRP C 56 10.726 4.995 11.917 1.00 1.00 C +ATOM 465 CD2 TRP C 56 8.908 4.038 11.026 1.00 1.00 C +ATOM 466 CE2 TRP C 56 9.782 3.022 11.472 1.00 1.00 C +ATOM 467 CE3 TRP C 56 7.694 3.675 10.428 1.00 1.00 C +ATOM 468 NE1 TRP C 56 10.882 3.632 12.011 1.00 1.00 N +ATOM 469 CZ2 TRP C 56 9.478 1.665 11.338 1.00 1.00 C +ATOM 470 CZ3 TRP C 56 7.394 2.324 10.295 1.00 1.00 C +ATOM 471 CH2 TRP C 56 8.284 1.337 10.749 1.00 1.00 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.51 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.51 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.51 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.51 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.51 C +ATOM 477 CG LYS C 57 8.643 7.805 17.871 1.00 0.51 C +ATOM 478 CD LYS C 57 8.934 9.045 18.706 1.00 0.25 C +ATOM 479 CE LYS C 57 8.995 8.718 20.192 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.312 9.925 21.012 1.00 -0.01 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.23 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.23 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.23 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.23 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.23 C +ATOM 486 CG ASN C 58 3.953 9.041 17.247 1.00 1.23 C +ATOM 487 OD1 ASN C 58 4.618 8.690 18.225 1.00 0.09 O +ATOM 488 ND2 ASN C 58 3.587 10.301 17.045 1.00 0.09 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.79 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.79 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.79 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.79 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.79 C +ATOM 494 CG MET C 59 3.359 4.024 10.609 1.00 0.79 C +ATOM 495 SD MET C 59 3.763 4.438 8.867 1.00 0.74 S +ATOM 496 CE MET C 59 3.053 2.997 8.024 1.00 -0.51 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.36 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.36 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.36 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.36 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.36 C +ATOM 502 CG HIS C 60 8.264 1.066 14.945 1.00 1.36 C +ATOM 503 ND1 HIS C 60 8.269 -0.122 14.247 1.00 0.80 N +ATOM 504 CD2 HIS C 60 8.984 0.847 16.071 1.00 0.80 C +ATOM 505 CE1 HIS C 60 8.964 -1.021 14.924 1.00 0.80 C +ATOM 506 NE2 HIS C 60 9.409 -0.458 16.034 1.00 0.80 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.08 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.08 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.08 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.08 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.08 C +ATOM 512 CG ARG C 61 3.119 2.867 19.750 1.00 1.08 C +ATOM 513 CD ARG C 61 3.790 1.845 20.657 1.00 1.18 C +ATOM 514 NE ARG C 61 2.999 1.587 21.857 1.00 0.68 N +ATOM 515 CZ ARG C 61 1.934 0.792 21.905 1.00 0.56 C +ATOM 516 NH1 ARG C 61 1.509 0.160 20.817 1.00 0.56 N +ATOM 517 NH2 ARG C 61 1.287 0.628 23.050 1.00 0.56 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.943 -0.751 11.714 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.240 -0.724 10.912 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.834 -1.438 10.924 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.07 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.07 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.07 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.07 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.07 C +ATOM 536 CG ARG C 64 6.465 -1.841 17.877 1.00 1.07 C +ATOM 537 CD ARG C 64 7.340 -1.393 19.039 1.00 0.78 C +ATOM 538 NE ARG C 64 6.921 -0.095 19.560 1.00 0.58 N +ATOM 539 CZ ARG C 64 7.392 1.077 19.144 1.00 0.13 C +ATOM 540 NH1 ARG C 64 8.312 1.137 18.187 1.00 0.13 N +ATOM 541 NH2 ARG C 64 6.941 2.198 19.687 1.00 0.13 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.15 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.15 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.15 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.15 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.71 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.71 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.71 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.71 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.71 C +ATOM 551 CG TYR C 66 -0.612 -4.170 13.514 1.00 1.71 C +ATOM 552 CD1 TYR C 66 -1.909 -4.040 14.006 1.00 0.63 C +ATOM 553 CD2 TYR C 66 -0.204 -3.309 12.501 1.00 0.63 C +ATOM 554 CE1 TYR C 66 -2.777 -3.079 13.500 1.00 0.63 C +ATOM 555 CE2 TYR C 66 -1.064 -2.344 11.987 1.00 0.63 C +ATOM 556 CZ TYR C 66 -2.346 -2.237 12.493 1.00 0.63 C +ATOM 557 OH TYR C 66 -3.202 -1.283 11.988 1.00 0.63 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.40 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.40 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.40 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.40 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.40 C +ATOM 563 CG LYS C 67 5.030 -7.183 16.925 1.00 0.40 C +ATOM 564 CD LYS C 67 6.290 -6.946 17.747 1.00 0.57 C +ATOM 565 CE LYS C 67 7.472 -6.569 16.864 1.00 0.41 C +ATOM 566 NZ LYS C 67 8.706 -6.321 17.667 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.21 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.21 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.21 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.21 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.21 C +ATOM 572 CG LYS C 68 0.709 -7.268 21.495 1.00 -0.21 C +ATOM 573 CD LYS C 68 0.164 -6.383 22.609 1.00 0.23 C +ATOM 574 CE LYS C 68 1.278 -5.628 23.321 1.00 0.48 C +ATOM 575 NZ LYS C 68 0.762 -4.843 24.481 1.00 0.27 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.11 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.11 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.11 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.11 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.11 C +ATOM 581 CG LYS C 69 -3.748 -6.780 17.443 1.00 1.11 C +ATOM 582 CD LYS C 69 -4.314 -5.567 16.716 1.00 0.85 C +ATOM 583 CE LYS C 69 -4.782 -4.497 17.693 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.368 -3.319 16.986 1.00 0.47 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.32 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.32 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.32 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.32 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.384 -8.039 12.582 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.220 -7.265 10.480 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.234 -6.783 12.715 1.00 1.02 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.57 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.57 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.57 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.57 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.57 C +ATOM 602 CG1 ILE C 72 1.664 -6.328 9.648 1.00 1.57 C +ATOM 603 CG2 ILE C 72 3.961 -6.144 10.681 1.00 1.57 C +ATOM 604 CD1 ILE C 72 1.647 -4.893 9.139 1.00 1.44 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.229 -11.251 11.869 1.00 1.11 C +ATOM 611 CD GLU C 73 6.366 -12.758 12.022 1.00 0.92 C +ATOM 612 OE1 GLU C 73 6.666 -13.445 11.019 1.00 -0.06 O +ATOM 613 OE2 GLU C 73 6.172 -13.255 13.153 1.00 -0.06 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.79 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.79 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.79 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.79 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.79 C +ATOM 619 OG1 THR C 74 8.874 -5.637 14.524 1.00 0.79 O +ATOM 620 CG2 THR C 74 11.084 -6.072 13.670 1.00 0.79 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.437 -9.688 8.964 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.984 -9.424 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.25 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.25 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.25 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.25 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.25 C +ATOM 633 CG LYS C 76 13.544 -10.535 15.386 1.00 0.25 C +ATOM 634 CD LYS C 76 13.779 -11.694 16.345 1.00 -0.08 C +ATOM 635 CE LYS C 76 12.581 -11.919 17.257 1.00 0.45 C +ATOM 636 NZ LYS C 76 12.813 -13.044 18.211 1.00 0.34 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.67 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.67 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.67 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.67 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.81 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.81 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.81 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.81 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.81 C +ATOM 646 CG LYS C 78 16.897 -8.004 8.289 1.00 0.81 C +ATOM 647 CD LYS C 78 18.078 -7.702 7.376 1.00 0.10 C +ATOM 648 CE LYS C 78 18.924 -8.944 7.125 1.00 0.64 C +ATOM 649 NZ LYS C 78 20.101 -8.645 6.256 1.00 0.14 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.66 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.66 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.66 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.66 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.66 C +ATOM 655 CG PRO C 79 18.399 -1.833 10.063 1.00 1.66 C +ATOM 656 CD PRO C 79 18.280 -3.290 9.720 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.41 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.41 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.41 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.41 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.41 C +ATOM 662 CG TYR C 80 13.771 1.247 7.983 1.00 1.41 C +ATOM 663 CD1 TYR C 80 13.103 2.182 8.772 1.00 1.28 C +ATOM 664 CD2 TYR C 80 15.127 1.440 7.742 1.00 1.28 C +ATOM 665 CE1 TYR C 80 13.769 3.280 9.305 1.00 1.28 C +ATOM 666 CE2 TYR C 80 15.804 2.534 8.270 1.00 1.28 C +ATOM 667 CZ TYR C 80 15.117 3.447 9.050 1.00 1.28 C +ATOM 668 OH TYR C 80 15.782 4.533 9.575 1.00 1.28 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.59 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.59 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.59 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.59 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.59 C +ATOM 674 CG GLN C 81 13.630 -5.110 5.879 1.00 0.59 C +ATOM 675 CD GLN C 81 14.608 -6.174 5.415 1.00 0.53 C +ATOM 676 OE1 GLN C 81 14.229 -7.327 5.186 1.00 -0.20 O +ATOM 677 NE2 GLN C 81 15.874 -5.795 5.274 1.00 -0.20 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 683 CG TYR C 82 7.843 -4.020 9.910 1.00 1.67 C +ATOM 684 CD1 TYR C 82 7.732 -4.121 11.295 1.00 1.41 C +ATOM 685 CD2 TYR C 82 8.396 -2.861 9.377 1.00 1.41 C +ATOM 686 CE1 TYR C 82 8.160 -3.093 12.128 1.00 1.41 C +ATOM 687 CE2 TYR C 82 8.827 -1.826 10.200 1.00 1.41 C +ATOM 688 CZ TYR C 82 8.706 -1.951 11.572 1.00 1.41 C +ATOM 689 OH TYR C 82 9.132 -0.930 12.392 1.00 1.41 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.13 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.13 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.13 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.13 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.13 C +ATOM 695 CG ARG C 83 6.550 -11.639 7.293 1.00 1.13 C +ATOM 696 CD ARG C 83 7.325 -12.902 7.640 1.00 0.94 C +ATOM 697 NE ARG C 83 6.774 -14.076 6.969 1.00 0.74 N +ATOM 698 CZ ARG C 83 7.141 -15.331 7.212 1.00 -0.27 C +ATOM 699 NH1 ARG C 83 8.072 -15.601 8.119 1.00 -0.27 N +ATOM 700 NH2 ARG C 83 6.574 -16.324 6.542 1.00 -0.27 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.176 -8.146 5.936 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.011 -7.852 6.635 1.00 1.00 C +ATOM 708 CD2 PHE C 84 1.754 -7.155 5.154 1.00 1.00 C +ATOM 709 CE1 PHE C 84 -0.569 -6.588 6.555 1.00 1.00 C +ATOM 710 CE2 PHE C 84 1.180 -5.889 5.070 1.00 1.00 C +ATOM 711 CZ PHE C 84 0.018 -5.609 5.770 1.00 1.00 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.036 -14.163 11.328 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.868 -11.845 11.824 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.043 8.644 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.425 -16.974 8.251 1.00 0.28 O +ATOM 726 ND2 ASN C 86 -1.497 -15.908 9.914 1.00 0.28 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.63 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.63 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.63 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.63 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.63 C +ATOM 732 CG TYR C 87 0.437 -11.003 1.769 1.00 1.63 C +ATOM 733 CD1 TYR C 87 1.161 -11.589 0.734 1.00 1.24 C +ATOM 734 CD2 TYR C 87 -0.444 -9.973 1.455 1.00 1.24 C +ATOM 735 CE1 TYR C 87 1.013 -11.159 -0.581 1.00 1.24 C +ATOM 736 CE2 TYR C 87 -0.600 -9.535 0.144 1.00 1.24 C +ATOM 737 CZ TYR C 87 0.131 -10.134 -0.865 1.00 1.24 C +ATOM 738 OH TYR C 87 -0.020 -9.704 -2.165 1.00 1.24 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.10 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.10 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.10 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.10 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.10 C +ATOM 744 CG PRO C 88 -2.731 -14.299 -0.305 1.00 2.10 C +ATOM 745 CD PRO C 88 -1.564 -14.895 0.429 1.00 1.98 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.05 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.05 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.05 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.05 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.05 C +ATOM 751 CG GLU C 89 -4.110 -16.997 4.774 1.00 -0.05 C +ATOM 752 CD GLU C 89 -5.229 -17.713 4.036 1.00 0.19 C +ATOM 753 OE1 GLU C 89 -6.390 -17.667 4.502 1.00 -0.26 O +ATOM 754 OE2 GLU C 89 -4.943 -18.325 2.982 1.00 -0.26 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.20 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.20 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.20 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.20 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.20 C +ATOM 760 CG HIS C 90 -3.914 -9.668 5.159 1.00 0.20 C +ATOM 761 ND1 HIS C 90 -2.888 -10.323 4.513 1.00 -0.38 N +ATOM 762 CD2 HIS C 90 -3.906 -8.397 4.694 1.00 -0.38 C +ATOM 763 CE1 HIS C 90 -2.285 -9.479 3.691 1.00 -0.38 C +ATOM 764 NE2 HIS C 90 -2.884 -8.304 3.782 1.00 -0.38 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 0.92 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 0.92 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 0.92 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 0.92 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 0.92 C +ATOM 770 CG LEU C 91 -5.256 -9.112 1.147 1.00 0.92 C +ATOM 771 CD1 LEU C 91 -4.436 -9.004 -0.134 1.00 0.91 C +ATOM 772 CD2 LEU C 91 -5.776 -7.743 1.572 1.00 0.91 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.44 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.44 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.44 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.44 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.44 C +ATOM 778 CG HIS C 92 -8.505 -15.133 1.604 1.00 0.44 C +ATOM 779 ND1 HIS C 92 -8.582 -15.979 2.689 1.00 -0.12 N +ATOM 780 CD2 HIS C 92 -7.226 -15.195 1.164 1.00 -0.12 C +ATOM 781 CE1 HIS C 92 -7.396 -16.528 2.896 1.00 -0.12 C +ATOM 782 NE2 HIS C 92 -6.556 -16.069 1.985 1.00 -0.12 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.44 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.44 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.44 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.44 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.44 C +ATOM 788 CG HIS C 93 -10.923 -10.540 6.346 1.00 -0.44 C +ATOM 789 ND1 HIS C 93 -10.121 -10.956 7.386 1.00 -0.52 N +ATOM 790 CD2 HIS C 93 -10.390 -9.380 5.896 1.00 -0.52 C +ATOM 791 CE1 HIS C 93 -9.143 -10.082 7.557 1.00 -0.52 C +ATOM 792 NE2 HIS C 93 -9.283 -9.116 6.665 1.00 -0.52 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_3.pdb b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_3.pdb new file mode 100644 index 0000000..90ba28a --- /dev/null +++ b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_3.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.29 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.29 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.29 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.29 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.29 C +ATOM 6 CG PRO C 1 -14.732 15.109 7.324 1.00 0.29 C +ATOM 7 CD PRO C 1 -14.543 15.035 8.812 1.00 0.37 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.17 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.17 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.17 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.17 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.17 C +ATOM 13 CG ARG C 2 -10.785 9.843 9.561 1.00 -0.17 C +ATOM 14 CD ARG C 2 -9.695 9.685 10.612 1.00 -0.27 C +ATOM 15 NE ARG C 2 -10.107 8.785 11.685 1.00 -0.02 N +ATOM 16 CZ ARG C 2 -9.360 8.470 12.740 1.00 -0.09 C +ATOM 17 NH1 ARG C 2 -8.142 8.979 12.884 1.00 -0.09 N +ATOM 18 NH2 ARG C 2 -9.834 7.639 13.657 1.00 -0.09 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.52 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.52 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.52 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.52 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.52 C +ATOM 24 OG SER C 3 -9.480 5.869 4.282 1.00 0.52 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.84 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.84 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.84 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.84 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.84 C +ATOM 30 CG PRO C 4 -13.385 4.071 5.907 1.00 1.84 C +ATOM 31 CD PRO C 4 -12.849 5.416 5.506 1.00 1.84 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.30 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.30 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.30 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.30 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.30 C +ATOM 37 CG1 ILE C 5 -6.979 2.191 4.560 1.00 1.30 C +ATOM 38 CG2 ILE C 5 -6.896 4.399 5.782 1.00 1.30 C +ATOM 39 CD1 ILE C 5 -6.301 2.590 3.257 1.00 0.78 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 0.36 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 0.36 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 0.36 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 0.36 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 0.36 C +ATOM 45 OG1 THR C 6 -7.852 -1.047 10.103 1.00 0.36 O +ATOM 46 CG2 THR C 6 -5.655 -1.601 9.283 1.00 0.36 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 1.49 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 1.49 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 1.49 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 1.49 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 1.49 C +ATOM 52 CG LEU C 7 -0.592 1.427 9.996 1.00 1.49 C +ATOM 53 CD1 LEU C 7 -0.307 2.665 9.152 1.00 1.48 C +ATOM 54 CD2 LEU C 7 0.122 1.514 11.340 1.00 1.48 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 1.53 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 1.53 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 1.53 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 1.53 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 1.53 C +ATOM 60 CG TRP C 8 -3.778 -4.137 8.614 1.00 1.53 C +ATOM 61 CD1 TRP C 8 -4.557 -3.853 9.701 1.00 1.46 C +ATOM 62 CD2 TRP C 8 -4.612 -4.855 7.699 1.00 1.46 C +ATOM 63 CE2 TRP C 8 -5.886 -4.970 8.297 1.00 1.46 C +ATOM 64 CE3 TRP C 8 -4.405 -5.413 6.430 1.00 1.46 C +ATOM 65 NE1 TRP C 8 -5.826 -4.350 9.516 1.00 1.46 N +ATOM 66 CZ2 TRP C 8 -6.951 -5.620 7.668 1.00 1.46 C +ATOM 67 CZ3 TRP C 8 -5.465 -6.060 5.806 1.00 1.46 C +ATOM 68 CH2 TRP C 8 -6.721 -6.157 6.427 1.00 1.46 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 0.99 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 0.99 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 0.99 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 0.99 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 0.99 C +ATOM 74 CG GLN C 9 -6.911 -2.880 5.525 1.00 0.99 C +ATOM 75 CD GLN C 9 -8.384 -2.594 5.753 1.00 1.01 C +ATOM 76 OE1 GLN C 9 -8.756 -1.505 6.199 1.00 0.19 O +ATOM 77 NE2 GLN C 9 -9.231 -3.572 5.449 1.00 0.19 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 1.48 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 1.48 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 1.48 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 1.48 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 1.48 C +ATOM 83 CG PHE C 10 -2.095 3.753 4.391 1.00 1.48 C +ATOM 84 CD1 PHE C 10 -0.763 3.947 4.732 1.00 1.10 C +ATOM 85 CD2 PHE C 10 -2.697 4.642 3.510 1.00 1.10 C +ATOM 86 CE1 PHE C 10 -0.039 5.013 4.202 1.00 1.10 C +ATOM 87 CE2 PHE C 10 -1.980 5.710 2.977 1.00 1.10 C +ATOM 88 CZ PHE C 10 -0.652 5.894 3.325 1.00 1.10 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 1.91 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 1.91 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 1.91 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 1.91 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 1.91 C +ATOM 94 CG LEU C 11 1.562 -0.193 6.084 1.00 1.91 C +ATOM 95 CD1 LEU C 11 2.201 -1.086 7.142 1.00 1.33 C +ATOM 96 CD2 LEU C 11 2.536 0.891 5.633 1.00 1.33 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 0.23 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 0.23 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 0.23 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 0.23 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 0.23 C +ATOM 102 CG LEU C 12 -2.067 -5.381 1.926 1.00 0.23 C +ATOM 103 CD1 LEU C 12 -3.260 -6.150 2.483 1.00 0.15 C +ATOM 104 CD2 LEU C 12 -1.754 -5.829 0.502 1.00 0.15 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 0.75 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 0.75 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 0.75 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 0.75 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 0.75 C +ATOM 110 CG GLN C 13 -3.909 1.862 -1.290 1.00 0.75 C +ATOM 111 CD GLN C 13 -4.689 3.066 -0.795 1.00 0.65 C +ATOM 112 OE1 GLN C 13 -5.743 2.925 -0.167 1.00 -0.65 O +ATOM 113 NE2 GLN C 13 -4.177 4.260 -1.074 1.00 -0.65 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 1.80 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 1.80 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 1.80 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 1.80 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 1.80 C +ATOM 119 CG LEU C 14 1.139 3.318 0.693 1.00 1.80 C +ATOM 120 CD1 LEU C 14 2.081 3.832 1.777 1.00 1.34 C +ATOM 121 CD2 LEU C 14 0.823 4.420 -0.313 1.00 1.34 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 1.89 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.89 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 1.89 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 1.89 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.89 C +ATOM 127 CG LEU C 15 3.344 -2.897 0.477 1.00 1.89 C +ATOM 128 CD1 LEU C 15 3.020 -3.922 1.559 1.00 1.62 C +ATOM 129 CD2 LEU C 15 4.807 -2.999 0.059 1.00 1.62 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.85 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.85 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.85 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.85 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.85 C +ATOM 135 OG SER C 16 -1.908 -3.349 -3.428 1.00 0.85 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.432 2.952 -7.491 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.363 2.875 -8.323 1.00 0.08 O +ATOM 143 OD2 ASP C 17 -0.481 3.801 -7.581 1.00 0.08 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.00 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.00 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.00 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.00 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.00 C +ATOM 149 CG PRO C 18 3.419 -0.339 -10.192 1.00 2.00 C +ATOM 150 CD PRO C 18 2.224 0.088 -9.388 1.00 2.13 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.46 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.46 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.46 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.46 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.46 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.82 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.82 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.82 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.82 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.82 C +ATOM 161 CG TYR C 20 2.957 4.670 -3.346 1.00 1.82 C +ATOM 162 CD1 TYR C 20 3.104 5.979 -2.893 1.00 1.02 C +ATOM 163 CD2 TYR C 20 1.766 4.321 -3.972 1.00 1.02 C +ATOM 164 CE1 TYR C 20 2.089 6.916 -3.059 1.00 1.02 C +ATOM 165 CE2 TYR C 20 0.744 5.249 -4.144 1.00 1.02 C +ATOM 166 CZ TYR C 20 0.915 6.542 -3.685 1.00 1.02 C +ATOM 167 OH TYR C 20 -0.093 7.466 -3.852 1.00 1.02 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.38 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.38 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.38 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.38 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.38 C +ATOM 178 CG HIS C 22 9.730 6.147 -4.271 1.00 1.38 C +ATOM 179 ND1 HIS C 22 8.392 5.985 -4.559 1.00 1.07 N +ATOM 180 CD2 HIS C 22 9.849 7.366 -3.695 1.00 1.07 C +ATOM 181 CE1 HIS C 22 7.731 7.063 -4.173 1.00 1.07 C +ATOM 182 NE2 HIS C 22 8.592 7.916 -3.645 1.00 1.07 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.638 4.897 -0.477 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.391 6.650 -0.957 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.528 5.915 -0.259 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.67 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.67 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.67 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.67 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.67 C +ATOM 196 CG1 ILE C 24 6.094 -0.365 1.983 1.00 1.67 C +ATOM 197 CG2 ILE C 24 5.281 1.302 0.269 1.00 1.67 C +ATOM 198 CD1 ILE C 24 4.821 -0.311 2.817 1.00 1.57 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.04 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.04 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.04 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.04 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.04 C +ATOM 204 CG ARG C 25 11.024 -2.451 -1.473 1.00 1.04 C +ATOM 205 CD ARG C 25 12.224 -2.343 -2.403 1.00 0.72 C +ATOM 206 NE ARG C 25 13.483 -2.489 -1.678 1.00 0.31 N +ATOM 207 CZ ARG C 25 13.975 -3.644 -1.239 1.00 -0.29 C +ATOM 208 NH1 ARG C 25 13.320 -4.782 -1.443 1.00 -0.29 N +ATOM 209 NH2 ARG C 25 15.130 -3.663 -0.590 1.00 -0.29 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.01 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.01 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.01 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.01 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.01 C +ATOM 215 CG TRP C 26 5.631 -6.830 -1.610 1.00 2.01 C +ATOM 216 CD1 TRP C 26 4.789 -6.279 -2.536 1.00 1.64 C +ATOM 217 CD2 TRP C 26 4.840 -7.073 -0.443 1.00 1.64 C +ATOM 218 CE2 TRP C 26 3.525 -6.646 -0.732 1.00 1.64 C +ATOM 219 CE3 TRP C 26 5.116 -7.613 0.821 1.00 1.64 C +ATOM 220 NE1 TRP C 26 3.521 -6.166 -2.014 1.00 1.64 N +ATOM 221 CZ2 TRP C 26 2.487 -6.741 0.198 1.00 1.64 C +ATOM 222 CZ3 TRP C 26 4.081 -7.707 1.745 1.00 1.64 C +ATOM 223 CH2 TRP C 26 2.784 -7.273 1.427 1.00 1.64 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.67 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.67 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.67 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.67 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.67 C +ATOM 229 OG1 THR C 27 11.287 -7.783 2.392 1.00 1.67 O +ATOM 230 CG2 THR C 27 12.193 -5.932 1.143 1.00 1.67 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.34 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.34 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.34 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.34 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.34 C +ATOM 236 OG SER C 28 9.626 -13.490 1.143 1.00 0.34 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.66 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.66 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.66 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.66 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.66 C +ATOM 242 CG ASP C 29 8.230 -15.783 -2.494 1.00 0.66 C +ATOM 243 OD1 ASP C 29 9.078 -15.650 -1.585 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 7.997 -16.884 -3.039 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.14 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.14 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.14 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.14 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.14 C +ATOM 250 CG ASP C 30 7.527 -15.143 2.979 1.00 1.14 C +ATOM 251 OD1 ASP C 30 7.929 -13.965 2.869 1.00 -0.21 O +ATOM 252 OD2 ASP C 30 8.094 -15.981 3.714 1.00 -0.21 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.53 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.53 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.53 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.53 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.84 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.84 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.84 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.84 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.84 C +ATOM 262 CG ARG C 32 9.316 -11.218 5.015 1.00 0.84 C +ATOM 263 CD ARG C 32 10.668 -11.918 4.973 1.00 0.64 C +ATOM 264 NE ARG C 32 10.739 -13.011 5.938 1.00 -0.32 N +ATOM 265 CZ ARG C 32 11.866 -13.572 6.367 1.00 -0.47 C +ATOM 266 NH1 ARG C 32 13.045 -13.151 5.921 1.00 -0.47 N +ATOM 267 NH2 ARG C 32 11.816 -14.561 7.247 1.00 -0.47 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.96 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.96 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.96 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.96 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.96 C +ATOM 273 CG PHE C 33 6.169 -4.691 4.269 1.00 1.96 C +ATOM 274 CD1 PHE C 33 5.465 -5.638 5.003 1.00 1.53 C +ATOM 275 CD2 PHE C 33 6.263 -3.397 4.763 1.00 1.53 C +ATOM 276 CE1 PHE C 33 4.863 -5.299 6.213 1.00 1.53 C +ATOM 277 CE2 PHE C 33 5.664 -3.051 5.971 1.00 1.53 C +ATOM 278 CZ PHE C 33 4.964 -4.003 6.694 1.00 1.53 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.09 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.09 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.09 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.09 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.09 C +ATOM 284 CG GLN C 34 13.000 -2.185 4.000 1.00 1.09 C +ATOM 285 CD GLN C 34 14.413 -2.542 3.578 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.696 -2.709 2.388 1.00 -0.30 O +ATOM 287 NE2 GLN C 34 15.309 -2.663 4.552 1.00 -0.30 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.90 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.90 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.90 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.90 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.90 C +ATOM 293 CG LEU C 35 8.028 0.885 6.343 1.00 0.90 C +ATOM 294 CD1 LEU C 35 7.728 1.458 7.724 1.00 0.02 C +ATOM 295 CD2 LEU C 35 6.871 1.150 5.385 1.00 0.02 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.826 2.815 0.072 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.396 0.754 0.192 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 1.00 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 1.00 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 1.00 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 1.00 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 1.00 C +ATOM 308 CG GLN C 37 12.015 6.946 0.806 1.00 1.00 C +ATOM 309 CD GLN C 37 13.187 7.744 1.345 1.00 0.42 C +ATOM 310 OE1 GLN C 37 13.005 8.767 2.012 1.00 -0.59 O +ATOM 311 NE2 GLN C 37 14.400 7.283 1.058 1.00 -0.59 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.04 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.04 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.04 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.04 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.04 C +ATOM 317 CG PRO C 38 12.122 5.635 7.148 1.00 2.04 C +ATOM 318 CD PRO C 38 12.279 5.454 5.665 1.00 2.06 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.18 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.18 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.18 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.18 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.18 C +ATOM 324 CG GLU C 39 11.043 9.895 8.774 1.00 1.18 C +ATOM 325 CD GLU C 39 10.217 9.952 10.049 1.00 1.16 C +ATOM 326 OE1 GLU C 39 10.714 9.520 11.114 1.00 0.42 O +ATOM 327 OE2 GLU C 39 9.063 10.431 9.983 1.00 0.42 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.41 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.41 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.41 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.41 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.41 C +ATOM 333 CG GLU C 40 7.519 9.852 1.246 1.00 0.41 C +ATOM 334 CD GLU C 40 7.281 11.353 1.295 1.00 0.38 C +ATOM 335 OE1 GLU C 40 8.264 12.119 1.415 1.00 -0.28 O +ATOM 336 OE2 GLU C 40 6.103 11.765 1.214 1.00 -0.28 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.85 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.85 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.85 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.85 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.85 C +ATOM 342 CG1 VAL C 41 4.352 4.380 4.994 1.00 1.85 C +ATOM 343 CG2 VAL C 41 6.248 4.572 3.358 1.00 1.85 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.23 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.23 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.23 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.23 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.23 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.72 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.72 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.72 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.72 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.72 C +ATOM 354 CG ARG C 43 3.924 13.840 5.189 1.00 0.72 C +ATOM 355 CD ARG C 43 4.856 14.664 4.312 1.00 0.55 C +ATOM 356 NE ARG C 43 5.064 14.039 3.009 1.00 0.32 N +ATOM 357 CZ ARG C 43 4.176 14.038 2.019 1.00 0.32 C +ATOM 358 NH1 ARG C 43 2.997 14.632 2.165 1.00 0.32 N +ATOM 359 NH2 ARG C 43 4.469 13.439 0.874 1.00 0.32 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.33 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.33 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.33 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.33 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.33 C +ATOM 365 CG LEU C 44 2.478 9.381 1.503 1.00 0.33 C +ATOM 366 CD1 LEU C 44 2.920 8.227 0.609 1.00 0.48 C +ATOM 367 CD2 LEU C 44 1.528 10.310 0.755 1.00 0.48 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.653 6.507 8.628 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.486 6.598 9.982 1.00 1.28 C +ATOM 375 CD2 TRP C 45 -1.878 5.798 8.422 1.00 1.28 C +ATOM 376 CE2 TRP C 45 -2.403 5.490 9.697 1.00 1.28 C +ATOM 377 CE3 TRP C 45 -2.585 5.393 7.282 1.00 1.28 C +ATOM 378 NE1 TRP C 45 -1.535 5.989 10.631 1.00 1.28 N +ATOM 379 CZ2 TRP C 45 -3.604 4.795 9.863 1.00 1.28 C +ATOM 380 CZ3 TRP C 45 -3.780 4.702 7.449 1.00 1.28 C +ATOM 381 CH2 TRP C 45 -4.275 4.411 8.731 1.00 1.28 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.55 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.55 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.55 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.55 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.76 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.76 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.76 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.76 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.76 C +ATOM 391 CG GLU C 47 -0.640 14.105 4.111 1.00 0.76 C +ATOM 392 CD GLU C 47 0.014 14.235 2.744 1.00 0.77 C +ATOM 393 OE1 GLU C 47 1.029 14.958 2.624 1.00 -0.20 O +ATOM 394 OE2 GLU C 47 -0.492 13.609 1.787 1.00 -0.20 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.04 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.04 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.04 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.04 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.04 C +ATOM 400 CG GLU C 48 -5.520 7.614 4.490 1.00 1.04 C +ATOM 401 CD GLU C 48 -6.069 7.838 3.090 1.00 1.07 C +ATOM 402 OE1 GLU C 48 -7.135 7.271 2.758 1.00 0.21 O +ATOM 403 OE2 GLU C 48 -5.427 8.585 2.318 1.00 0.21 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.18 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.18 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.18 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.18 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.18 C +ATOM 409 CG LYS C 49 -4.961 7.657 9.381 1.00 1.18 C +ATOM 410 CD LYS C 49 -6.299 7.007 9.054 1.00 0.78 C +ATOM 411 CE LYS C 49 -7.082 6.672 10.316 1.00 0.15 C +ATOM 412 NZ LYS C 49 -8.371 5.985 10.002 1.00 0.49 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.17 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.17 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.17 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.17 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.28 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.28 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.28 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.28 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.28 C +ATOM 422 CG LYS C 51 -3.691 11.685 13.024 1.00 1.28 C +ATOM 423 CD LYS C 51 -4.349 12.513 14.119 1.00 0.93 C +ATOM 424 CE LYS C 51 -5.597 11.831 14.663 1.00 0.55 C +ATOM 425 NZ LYS C 51 -6.215 12.612 15.777 1.00 0.24 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.60 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.60 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.60 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.60 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.60 C +ATOM 431 CG PRO C 52 -1.591 17.756 11.899 1.00 1.60 C +ATOM 432 CD PRO C 52 -2.467 16.542 11.789 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.76 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.76 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.76 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.76 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.76 C +ATOM 438 CG LYS C 53 1.932 17.389 14.782 1.00 0.76 C +ATOM 439 CD LYS C 53 1.866 17.827 16.239 1.00 0.33 C +ATOM 440 CE LYS C 53 1.665 19.331 16.364 1.00 0.19 C +ATOM 441 NZ LYS C 53 1.578 19.762 17.791 1.00 0.27 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.40 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.40 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.40 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.40 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.40 C +ATOM 447 CG MET C 54 1.761 9.541 11.086 1.00 1.40 C +ATOM 448 SD MET C 54 1.816 8.619 12.671 1.00 1.15 S +ATOM 449 CE MET C 54 0.105 8.844 13.232 1.00 0.70 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.779 11.036 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.462 9.970 14.703 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.952 12.158 14.857 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.27 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.27 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.27 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.27 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.27 C +ATOM 463 CG TRP C 56 9.528 5.289 11.315 1.00 1.27 C +ATOM 464 CD1 TRP C 56 10.722 4.987 11.909 1.00 1.10 C +ATOM 465 CD2 TRP C 56 8.900 4.038 11.016 1.00 1.10 C +ATOM 466 CE2 TRP C 56 9.771 3.018 11.457 1.00 1.10 C +ATOM 467 CE3 TRP C 56 7.684 3.681 10.418 1.00 1.10 C +ATOM 468 NE1 TRP C 56 10.874 3.622 11.997 1.00 1.10 N +ATOM 469 CZ2 TRP C 56 9.464 1.662 11.319 1.00 1.10 C +ATOM 470 CZ3 TRP C 56 7.380 2.332 10.281 1.00 1.10 C +ATOM 471 CH2 TRP C 56 8.268 1.340 10.730 1.00 1.10 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.52 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.52 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.52 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.52 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.52 C +ATOM 477 CG LYS C 57 8.657 7.802 17.869 1.00 0.52 C +ATOM 478 CD LYS C 57 8.989 9.035 18.700 1.00 0.25 C +ATOM 479 CE LYS C 57 9.093 8.699 20.182 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.475 9.893 20.994 1.00 -0.03 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.23 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.23 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.23 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.23 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.23 C +ATOM 486 CG ASN C 58 3.952 9.040 17.248 1.00 1.23 C +ATOM 487 OD1 ASN C 58 4.631 8.692 18.217 1.00 0.08 O +ATOM 488 ND2 ASN C 58 3.570 10.297 17.056 1.00 0.08 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 494 CG MET C 59 3.377 4.011 10.611 1.00 0.77 C +ATOM 495 SD MET C 59 3.804 4.408 8.871 1.00 0.74 S +ATOM 496 CE MET C 59 5.419 3.590 8.743 1.00 -0.32 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.34 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.34 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.34 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.34 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.34 C +ATOM 502 CG HIS C 60 8.258 1.077 14.979 1.00 1.34 C +ATOM 503 ND1 HIS C 60 8.250 -0.132 14.317 1.00 0.81 N +ATOM 504 CD2 HIS C 60 8.983 0.887 16.106 1.00 0.81 C +ATOM 505 CE1 HIS C 60 8.942 -1.015 15.018 1.00 0.81 C +ATOM 506 NE2 HIS C 60 9.398 -0.422 16.107 1.00 0.81 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.10 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.10 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.10 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.10 C +ATOM 512 CG ARG C 61 3.166 2.856 19.780 1.00 1.10 C +ATOM 513 CD ARG C 61 3.890 1.857 20.672 1.00 1.18 C +ATOM 514 NE ARG C 61 3.126 1.563 21.882 1.00 0.69 N +ATOM 515 CZ ARG C 61 2.102 0.716 21.944 1.00 0.55 C +ATOM 516 NH1 ARG C 61 1.698 0.060 20.863 1.00 0.55 N +ATOM 517 NH2 ARG C 61 1.478 0.523 23.097 1.00 0.55 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.945 -0.745 11.717 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.237 -0.732 10.908 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.822 -1.414 10.931 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.06 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.06 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.06 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.06 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.06 C +ATOM 536 CG ARG C 64 6.474 -1.869 17.892 1.00 1.06 C +ATOM 537 CD ARG C 64 7.347 -1.444 19.065 1.00 0.78 C +ATOM 538 NE ARG C 64 6.953 -0.137 19.583 1.00 0.58 N +ATOM 539 CZ ARG C 64 7.470 1.023 19.187 1.00 0.07 C +ATOM 540 NH1 ARG C 64 8.416 1.061 18.256 1.00 0.07 N +ATOM 541 NH2 ARG C 64 7.038 2.154 19.726 1.00 0.07 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.16 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.16 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.16 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.16 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.71 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.71 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.71 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.71 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.71 C +ATOM 551 CG TYR C 66 -0.611 -4.168 13.515 1.00 1.71 C +ATOM 552 CD1 TYR C 66 -1.921 -4.065 13.978 1.00 0.65 C +ATOM 553 CD2 TYR C 66 -0.189 -3.281 12.531 1.00 0.65 C +ATOM 554 CE1 TYR C 66 -2.788 -3.102 13.472 1.00 0.65 C +ATOM 555 CE2 TYR C 66 -1.048 -2.315 12.017 1.00 0.65 C +ATOM 556 CZ TYR C 66 -2.343 -2.233 12.494 1.00 0.65 C +ATOM 557 OH TYR C 66 -3.198 -1.279 11.989 1.00 0.65 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.43 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.43 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.43 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.43 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.43 C +ATOM 563 CG LYS C 67 5.015 -7.142 16.930 1.00 0.43 C +ATOM 564 CD LYS C 67 6.291 -6.951 17.740 1.00 0.58 C +ATOM 565 CE LYS C 67 7.407 -6.350 16.895 1.00 0.36 C +ATOM 566 NZ LYS C 67 8.658 -6.157 17.686 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.25 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.25 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.25 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.25 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.25 C +ATOM 572 CG LYS C 68 -1.310 -8.694 21.812 1.00 -0.25 C +ATOM 573 CD LYS C 68 -1.770 -7.708 22.880 1.00 0.24 C +ATOM 574 CE LYS C 68 -2.713 -8.365 23.879 1.00 0.47 C +ATOM 575 NZ LYS C 68 -3.136 -7.412 24.949 1.00 0.43 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.11 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.11 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.11 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.11 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.11 C +ATOM 581 CG LYS C 69 -3.796 -6.802 17.444 1.00 1.11 C +ATOM 582 CD LYS C 69 -4.371 -5.592 16.718 1.00 0.85 C +ATOM 583 CE LYS C 69 -4.892 -4.548 17.696 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.468 -3.365 16.988 1.00 0.48 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.28 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.28 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.28 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.28 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.396 -8.046 12.555 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.194 -7.248 10.483 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.241 -6.788 12.705 1.00 1.01 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.56 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.56 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.56 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.56 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.56 C +ATOM 602 CG1 ILE C 72 1.680 -6.332 9.637 1.00 1.56 C +ATOM 603 CG2 ILE C 72 3.962 -6.138 10.700 1.00 1.56 C +ATOM 604 CD1 ILE C 72 1.681 -4.903 9.114 1.00 1.45 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.228 -11.252 11.869 1.00 1.11 C +ATOM 611 CD GLU C 73 6.366 -12.758 12.022 1.00 0.92 C +ATOM 612 OE1 GLU C 73 6.754 -13.434 11.042 1.00 -0.13 O +ATOM 613 OE2 GLU C 73 6.084 -13.266 13.130 1.00 -0.13 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.76 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.76 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.76 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.76 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.76 C +ATOM 619 OG1 THR C 74 8.902 -5.599 14.483 1.00 0.76 O +ATOM 620 CG2 THR C 74 11.114 -6.128 13.690 1.00 0.76 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.441 -9.682 8.966 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.987 -9.431 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.25 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.25 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.25 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.25 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.25 C +ATOM 633 CG LYS C 76 13.545 -10.533 15.388 1.00 0.25 C +ATOM 634 CD LYS C 76 13.804 -11.654 16.387 1.00 -0.08 C +ATOM 635 CE LYS C 76 12.615 -11.860 17.316 1.00 0.45 C +ATOM 636 NZ LYS C 76 12.859 -12.968 18.288 1.00 0.35 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.68 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.68 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.68 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.68 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.83 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.83 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.83 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.83 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.83 C +ATOM 646 CG LYS C 78 16.913 -7.987 8.261 1.00 0.83 C +ATOM 647 CD LYS C 78 18.048 -7.664 7.297 1.00 0.09 C +ATOM 648 CE LYS C 78 18.875 -8.901 6.971 1.00 0.63 C +ATOM 649 NZ LYS C 78 19.985 -8.590 6.022 1.00 0.13 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.66 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.66 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.66 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.66 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.66 C +ATOM 655 CG PRO C 79 18.399 -1.832 10.063 1.00 1.66 C +ATOM 656 CD PRO C 79 18.279 -3.290 9.723 1.00 1.59 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 662 CG TYR C 80 13.787 1.238 7.981 1.00 1.42 C +ATOM 663 CD1 TYR C 80 13.131 2.187 8.762 1.00 1.26 C +ATOM 664 CD2 TYR C 80 15.147 1.408 7.745 1.00 1.26 C +ATOM 665 CE1 TYR C 80 13.812 3.277 9.294 1.00 1.26 C +ATOM 666 CE2 TYR C 80 15.838 2.495 8.271 1.00 1.26 C +ATOM 667 CZ TYR C 80 15.163 3.422 9.043 1.00 1.26 C +ATOM 668 OH TYR C 80 15.842 4.499 9.567 1.00 1.26 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.57 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.57 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.57 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.57 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.57 C +ATOM 674 CG GLN C 81 13.605 -5.129 5.856 1.00 0.57 C +ATOM 675 CD GLN C 81 14.604 -6.181 5.414 1.00 0.52 C +ATOM 676 OE1 GLN C 81 14.235 -7.325 5.130 1.00 -0.27 O +ATOM 677 NE2 GLN C 81 15.876 -5.803 5.353 1.00 -0.27 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 683 CG TYR C 82 7.840 -4.026 9.919 1.00 1.67 C +ATOM 684 CD1 TYR C 82 7.721 -4.135 11.303 1.00 1.41 C +ATOM 685 CD2 TYR C 82 8.399 -2.865 9.396 1.00 1.41 C +ATOM 686 CE1 TYR C 82 8.147 -3.112 12.144 1.00 1.41 C +ATOM 687 CE2 TYR C 82 8.828 -1.836 10.228 1.00 1.41 C +ATOM 688 CZ TYR C 82 8.699 -1.969 11.598 1.00 1.41 C +ATOM 689 OH TYR C 82 9.122 -0.953 12.426 1.00 1.41 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.16 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.16 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.16 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.16 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.16 C +ATOM 695 CG ARG C 83 6.564 -11.635 7.274 1.00 1.16 C +ATOM 696 CD ARG C 83 7.334 -12.900 7.627 1.00 0.97 C +ATOM 697 NE ARG C 83 6.818 -14.063 6.912 1.00 0.76 N +ATOM 698 CZ ARG C 83 7.267 -15.306 7.061 1.00 -0.25 C +ATOM 699 NH1 ARG C 83 8.256 -15.572 7.907 1.00 -0.25 N +ATOM 700 NH2 ARG C 83 6.725 -16.291 6.360 1.00 -0.25 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.200 -8.136 5.921 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.032 -7.818 6.602 1.00 1.01 C +ATOM 708 CD2 PHE C 84 1.806 -7.160 5.140 1.00 1.01 C +ATOM 709 CE1 PHE C 84 -0.525 -6.545 6.507 1.00 1.01 C +ATOM 710 CE2 PHE C 84 1.255 -5.885 5.041 1.00 1.01 C +ATOM 711 CZ PHE C 84 0.089 -5.580 5.725 1.00 1.01 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.042 -14.162 11.332 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.864 -11.839 11.821 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.043 8.643 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.399 -16.957 8.255 1.00 0.30 O +ATOM 726 ND2 ASN C 86 -1.526 -15.930 9.906 1.00 0.30 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.62 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.62 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.62 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.62 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.62 C +ATOM 732 CG TYR C 87 0.429 -10.993 1.773 1.00 1.62 C +ATOM 733 CD1 TYR C 87 1.145 -11.575 0.729 1.00 1.25 C +ATOM 734 CD2 TYR C 87 -0.451 -9.959 1.472 1.00 1.25 C +ATOM 735 CE1 TYR C 87 0.989 -11.136 -0.582 1.00 1.25 C +ATOM 736 CE2 TYR C 87 -0.615 -9.512 0.165 1.00 1.25 C +ATOM 737 CZ TYR C 87 0.108 -10.106 -0.854 1.00 1.25 C +ATOM 738 OH TYR C 87 -0.051 -9.668 -2.149 1.00 1.25 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.07 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.07 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.07 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.07 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.07 C +ATOM 744 CG PRO C 88 -2.752 -14.301 -0.302 1.00 2.07 C +ATOM 745 CD PRO C 88 -1.583 -14.908 0.420 1.00 1.99 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.04 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.04 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.04 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.04 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.04 C +ATOM 751 CG GLU C 89 -4.070 -16.984 4.768 1.00 -0.04 C +ATOM 752 CD GLU C 89 -5.168 -17.727 4.024 1.00 0.19 C +ATOM 753 OE1 GLU C 89 -6.325 -17.739 4.503 1.00 -0.24 O +ATOM 754 OE2 GLU C 89 -4.869 -18.303 2.954 1.00 -0.24 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.28 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.28 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.28 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.28 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.28 C +ATOM 760 CG HIS C 90 -3.837 -9.761 5.172 1.00 0.28 C +ATOM 761 ND1 HIS C 90 -2.819 -10.496 4.603 1.00 -0.37 N +ATOM 762 CD2 HIS C 90 -3.742 -8.515 4.652 1.00 -0.37 C +ATOM 763 CE1 HIS C 90 -2.137 -9.723 3.774 1.00 -0.37 C +ATOM 764 NE2 HIS C 90 -2.677 -8.516 3.785 1.00 -0.37 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 1.01 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 1.01 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 1.01 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 1.01 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 1.01 C +ATOM 770 CG LEU C 91 -5.209 -9.177 1.173 1.00 1.01 C +ATOM 771 CD1 LEU C 91 -4.386 -9.071 -0.107 1.00 0.91 C +ATOM 772 CD2 LEU C 91 -5.660 -7.797 1.639 1.00 0.91 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.44 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.44 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.44 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.44 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.44 C +ATOM 778 CG HIS C 92 -8.506 -15.134 1.605 1.00 0.44 C +ATOM 779 ND1 HIS C 92 -8.587 -15.989 2.682 1.00 -0.12 N +ATOM 780 CD2 HIS C 92 -7.224 -15.189 1.173 1.00 -0.12 C +ATOM 781 CE1 HIS C 92 -7.402 -16.537 2.893 1.00 -0.12 C +ATOM 782 NE2 HIS C 92 -6.557 -16.068 1.991 1.00 -0.12 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.45 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.45 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.45 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.45 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.45 C +ATOM 788 CG HIS C 93 -10.923 -10.540 6.346 1.00 -0.45 C +ATOM 789 ND1 HIS C 93 -10.127 -10.952 7.393 1.00 -0.52 N +ATOM 790 CD2 HIS C 93 -10.385 -9.384 5.891 1.00 -0.52 C +ATOM 791 CE1 HIS C 93 -9.147 -10.079 7.562 1.00 -0.52 C +ATOM 792 NE2 HIS C 93 -9.281 -9.119 6.664 1.00 -0.52 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_4.pdb b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_4.pdb new file mode 100644 index 0000000..9caf9d6 --- /dev/null +++ b/outputs/sc_fixed_residues_full_repack/packed/1BC8_packed_1_4.pdb @@ -0,0 +1,1200 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N PRO C 1 -14.437 13.414 8.990 1.00 0.30 N +ATOM 2 CA PRO C 1 -14.660 12.744 7.707 1.00 0.30 C +ATOM 3 C PRO C 1 -13.363 12.270 7.055 1.00 0.30 C +ATOM 4 O PRO C 1 -13.049 12.673 5.932 1.00 0.30 O +ATOM 5 CB PRO C 1 -15.335 13.824 6.858 1.00 0.30 C +ATOM 6 CG PRO C 1 -14.762 15.113 7.352 1.00 0.30 C +ATOM 7 CD PRO C 1 -14.542 15.000 8.833 1.00 0.38 C +ATOM 8 N ARG C 2 -12.625 11.436 7.783 1.00 -0.20 N +ATOM 9 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.20 C +ATOM 10 C ARG C 2 -11.589 9.508 6.659 1.00 -0.20 C +ATOM 11 O ARG C 2 -12.729 9.068 6.500 1.00 -0.20 O +ATOM 12 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.20 C +ATOM 13 CG ARG C 2 -10.794 9.860 9.571 1.00 -0.20 C +ATOM 14 CD ARG C 2 -9.697 9.682 10.611 1.00 -0.28 C +ATOM 15 NE ARG C 2 -10.130 8.822 11.710 1.00 -0.03 N +ATOM 16 CZ ARG C 2 -9.359 8.447 12.727 1.00 -0.13 C +ATOM 17 NH1 ARG C 2 -8.097 8.851 12.806 1.00 -0.13 N +ATOM 18 NH2 ARG C 2 -9.855 7.663 13.673 1.00 -0.13 N +ATOM 19 N SER C 3 -10.495 8.861 6.215 1.00 0.43 N +ATOM 20 CA SER C 3 -10.591 7.502 5.691 1.00 0.43 C +ATOM 21 C SER C 3 -10.700 6.481 6.819 1.00 0.43 C +ATOM 22 O SER C 3 -9.982 6.572 7.817 1.00 0.43 O +ATOM 23 CB SER C 3 -9.380 7.179 4.814 1.00 0.43 C +ATOM 24 OG SER C 3 -9.512 5.895 4.229 1.00 0.43 O +ATOM 25 N PRO C 4 -11.679 5.561 6.695 1.00 1.83 N +ATOM 26 CA PRO C 4 -11.808 4.473 7.667 1.00 1.83 C +ATOM 27 C PRO C 4 -10.738 3.397 7.493 1.00 1.83 C +ATOM 28 O PRO C 4 -10.783 2.363 8.164 1.00 1.83 O +ATOM 29 CB PRO C 4 -13.202 3.908 7.381 1.00 1.83 C +ATOM 30 CG PRO C 4 -13.384 4.068 5.907 1.00 1.83 C +ATOM 31 CD PRO C 4 -12.843 5.410 5.502 1.00 1.83 C +ATOM 32 N ILE C 5 -9.805 3.673 6.628 1.00 1.30 N +ATOM 33 CA ILE C 5 -8.735 2.739 6.294 1.00 1.30 C +ATOM 34 C ILE C 5 -7.933 2.403 7.549 1.00 1.30 C +ATOM 35 O ILE C 5 -7.709 3.267 8.400 1.00 1.30 O +ATOM 36 CB ILE C 5 -7.805 3.313 5.201 1.00 1.30 C +ATOM 37 CG1 ILE C 5 -6.985 2.190 4.555 1.00 1.30 C +ATOM 38 CG2 ILE C 5 -6.890 4.394 5.784 1.00 1.30 C +ATOM 39 CD1 ILE C 5 -6.320 2.586 3.244 1.00 0.79 C +ATOM 40 N THR C 6 -7.633 1.111 7.684 1.00 0.36 N +ATOM 41 CA THR C 6 -6.743 0.612 8.726 1.00 0.36 C +ATOM 42 C THR C 6 -5.283 0.851 8.350 1.00 0.36 C +ATOM 43 O THR C 6 -4.969 1.093 7.183 1.00 0.36 O +ATOM 44 CB THR C 6 -6.970 -0.889 8.984 1.00 0.36 C +ATOM 45 OG1 THR C 6 -7.859 -1.047 10.097 1.00 0.36 O +ATOM 46 CG2 THR C 6 -5.657 -1.599 9.292 1.00 0.36 C +ATOM 47 N LEU C 7 -4.325 0.774 9.280 1.00 1.68 N +ATOM 48 CA LEU C 7 -2.934 1.042 8.934 1.00 1.68 C +ATOM 49 C LEU C 7 -2.348 -0.102 8.113 1.00 1.68 C +ATOM 50 O LEU C 7 -1.597 0.131 7.163 1.00 1.68 O +ATOM 51 CB LEU C 7 -2.099 1.259 10.199 1.00 1.68 C +ATOM 52 CG LEU C 7 -0.586 1.367 10.002 1.00 1.68 C +ATOM 53 CD1 LEU C 7 -0.250 2.577 9.137 1.00 1.48 C +ATOM 54 CD2 LEU C 7 0.124 1.453 11.349 1.00 1.48 C +ATOM 55 N TRP C 8 -2.663 -1.341 8.476 1.00 1.53 N +ATOM 56 CA TRP C 8 -2.122 -2.445 7.691 1.00 1.53 C +ATOM 57 C TRP C 8 -2.763 -2.496 6.308 1.00 1.53 C +ATOM 58 O TRP C 8 -2.177 -3.030 5.364 1.00 1.53 O +ATOM 59 CB TRP C 8 -2.336 -3.776 8.416 1.00 1.53 C +ATOM 60 CG TRP C 8 -3.778 -4.124 8.638 1.00 1.53 C +ATOM 61 CD1 TRP C 8 -4.530 -3.851 9.747 1.00 1.48 C +ATOM 62 CD2 TRP C 8 -4.639 -4.815 7.729 1.00 1.48 C +ATOM 63 CE2 TRP C 8 -5.902 -4.925 8.352 1.00 1.48 C +ATOM 64 CE3 TRP C 8 -4.467 -5.351 6.445 1.00 1.48 C +ATOM 65 NE1 TRP C 8 -5.809 -4.330 9.581 1.00 1.48 N +ATOM 66 CZ2 TRP C 8 -6.988 -5.551 7.734 1.00 1.48 C +ATOM 67 CZ3 TRP C 8 -5.548 -5.973 5.832 1.00 1.48 C +ATOM 68 CH2 TRP C 8 -6.791 -6.067 6.479 1.00 1.48 C +ATOM 69 N GLN C 9 -3.998 -1.962 6.168 1.00 0.99 N +ATOM 70 CA GLN C 9 -4.644 -1.901 4.861 1.00 0.99 C +ATOM 71 C GLN C 9 -4.029 -0.807 3.994 1.00 0.99 C +ATOM 72 O GLN C 9 -3.931 -0.955 2.774 1.00 0.99 O +ATOM 73 CB GLN C 9 -6.147 -1.665 5.015 1.00 0.99 C +ATOM 74 CG GLN C 9 -6.907 -2.872 5.549 1.00 0.99 C +ATOM 75 CD GLN C 9 -8.385 -2.593 5.750 1.00 1.00 C +ATOM 76 OE1 GLN C 9 -8.774 -1.488 6.141 1.00 0.19 O +ATOM 77 NE2 GLN C 9 -9.219 -3.593 5.485 1.00 0.19 N +ATOM 78 N PHE C 10 -3.682 0.297 4.667 1.00 1.49 N +ATOM 79 CA PHE C 10 -3.032 1.420 4.001 1.00 1.49 C +ATOM 80 C PHE C 10 -1.671 1.009 3.451 1.00 1.49 C +ATOM 81 O PHE C 10 -1.290 1.419 2.353 1.00 1.49 O +ATOM 82 CB PHE C 10 -2.875 2.600 4.965 1.00 1.49 C +ATOM 83 CG PHE C 10 -2.107 3.758 4.386 1.00 1.49 C +ATOM 84 CD1 PHE C 10 -0.776 3.967 4.724 1.00 1.10 C +ATOM 85 CD2 PHE C 10 -2.718 4.639 3.503 1.00 1.10 C +ATOM 86 CE1 PHE C 10 -0.063 5.038 4.190 1.00 1.10 C +ATOM 87 CE2 PHE C 10 -2.013 5.712 2.966 1.00 1.10 C +ATOM 88 CZ PHE C 10 -0.686 5.910 3.311 1.00 1.10 C +ATOM 89 N LEU C 11 -0.915 0.224 4.255 1.00 1.89 N +ATOM 90 CA LEU C 11 0.369 -0.277 3.776 1.00 1.89 C +ATOM 91 C LEU C 11 0.180 -1.190 2.569 1.00 1.89 C +ATOM 92 O LEU C 11 0.931 -1.101 1.595 1.00 1.89 O +ATOM 93 CB LEU C 11 1.100 -1.030 4.890 1.00 1.89 C +ATOM 94 CG LEU C 11 1.552 -0.195 6.090 1.00 1.89 C +ATOM 95 CD1 LEU C 11 2.194 -1.089 7.146 1.00 1.33 C +ATOM 96 CD2 LEU C 11 2.518 0.898 5.647 1.00 1.33 C +ATOM 97 N LEU C 12 -0.825 -2.080 2.690 1.00 0.29 N +ATOM 98 CA LEU C 12 -1.168 -2.966 1.583 1.00 0.29 C +ATOM 99 C LEU C 12 -1.522 -2.164 0.335 1.00 0.29 C +ATOM 100 O LEU C 12 -1.210 -2.579 -0.784 1.00 0.29 O +ATOM 101 CB LEU C 12 -2.337 -3.876 1.968 1.00 0.29 C +ATOM 102 CG LEU C 12 -2.045 -5.378 2.000 1.00 0.29 C +ATOM 103 CD1 LEU C 12 -0.579 -5.625 2.336 1.00 0.20 C +ATOM 104 CD2 LEU C 12 -2.955 -6.078 3.004 1.00 0.20 C +ATOM 105 N GLN C 13 -2.142 -1.015 0.518 1.00 0.75 N +ATOM 106 CA GLN C 13 -2.525 -0.179 -0.615 1.00 0.75 C +ATOM 107 C GLN C 13 -1.296 0.387 -1.321 1.00 0.75 C +ATOM 108 O GLN C 13 -1.212 0.357 -2.551 1.00 0.75 O +ATOM 109 CB GLN C 13 -3.439 0.959 -0.158 1.00 0.75 C +ATOM 110 CG GLN C 13 -3.949 1.833 -1.296 1.00 0.75 C +ATOM 111 CD GLN C 13 -4.767 3.014 -0.808 1.00 0.66 C +ATOM 112 OE1 GLN C 13 -5.779 2.844 -0.121 1.00 -0.67 O +ATOM 113 NE2 GLN C 13 -4.335 4.220 -1.160 1.00 -0.67 N +ATOM 114 N LEU C 14 -0.332 0.918 -0.546 1.00 1.77 N +ATOM 115 CA LEU C 14 0.901 1.459 -1.108 1.00 1.77 C +ATOM 116 C LEU C 14 1.702 0.369 -1.811 1.00 1.77 C +ATOM 117 O LEU C 14 2.308 0.614 -2.857 1.00 1.77 O +ATOM 118 CB LEU C 14 1.751 2.107 -0.012 1.00 1.77 C +ATOM 119 CG LEU C 14 1.151 3.334 0.675 1.00 1.77 C +ATOM 120 CD1 LEU C 14 2.097 3.856 1.751 1.00 1.34 C +ATOM 121 CD2 LEU C 14 0.844 4.423 -0.348 1.00 1.34 C +ATOM 122 N LEU C 15 1.660 -0.814 -1.249 1.00 1.91 N +ATOM 123 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.91 C +ATOM 124 C LEU C 15 1.816 -2.454 -3.072 1.00 1.91 C +ATOM 125 O LEU C 15 2.434 -3.259 -3.773 1.00 1.91 O +ATOM 126 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.91 C +ATOM 127 CG LEU C 15 3.334 -2.891 0.484 1.00 1.91 C +ATOM 128 CD1 LEU C 15 3.009 -3.920 1.562 1.00 1.62 C +ATOM 129 CD2 LEU C 15 4.800 -2.980 0.076 1.00 1.62 C +ATOM 130 N SER C 16 0.626 -1.969 -3.456 1.00 0.87 N +ATOM 131 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.87 C +ATOM 132 C SER C 16 0.297 -1.518 -5.855 1.00 0.87 C +ATOM 133 O SER C 16 0.155 -1.923 -7.011 1.00 0.87 O +ATOM 134 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.87 C +ATOM 135 OG SER C 16 -1.911 -3.381 -3.457 1.00 0.87 O +ATOM 136 N ASP C 17 0.839 -0.313 -5.564 1.00 1.35 N +ATOM 137 CA ASP C 17 1.094 0.654 -6.628 1.00 1.35 C +ATOM 138 C ASP C 17 2.592 0.875 -6.823 1.00 1.35 C +ATOM 139 O ASP C 17 3.296 1.257 -5.885 1.00 1.35 O +ATOM 140 CB ASP C 17 0.402 1.984 -6.321 1.00 1.35 C +ATOM 141 CG ASP C 17 0.436 2.953 -7.490 1.00 1.35 C +ATOM 142 OD1 ASP C 17 1.377 2.888 -8.310 1.00 0.08 O +ATOM 143 OD2 ASP C 17 -0.486 3.791 -7.591 1.00 0.08 O +ATOM 144 N PRO C 18 3.092 0.634 -8.063 1.00 2.03 N +ATOM 145 CA PRO C 18 4.506 0.820 -8.397 1.00 2.03 C +ATOM 146 C PRO C 18 5.021 2.210 -8.030 1.00 2.03 C +ATOM 147 O PRO C 18 6.200 2.369 -7.703 1.00 2.03 O +ATOM 148 CB PRO C 18 4.542 0.607 -9.912 1.00 2.03 C +ATOM 149 CG PRO C 18 3.430 -0.352 -10.190 1.00 2.03 C +ATOM 150 CD PRO C 18 2.231 0.062 -9.386 1.00 2.13 C +ATOM 151 N ALA C 19 4.141 3.164 -8.052 1.00 -0.40 N +ATOM 152 CA ALA C 19 4.476 4.559 -7.780 1.00 -0.40 C +ATOM 153 C ALA C 19 5.069 4.718 -6.383 1.00 -0.40 C +ATOM 154 O ALA C 19 5.793 5.680 -6.115 1.00 -0.40 O +ATOM 155 CB ALA C 19 3.240 5.443 -7.934 1.00 -0.40 C +ATOM 156 N TYR C 20 4.821 3.715 -5.498 1.00 1.82 N +ATOM 157 CA TYR C 20 5.246 3.857 -4.110 1.00 1.82 C +ATOM 158 C TYR C 20 6.353 2.865 -3.775 1.00 1.82 C +ATOM 159 O TYR C 20 6.746 2.732 -2.613 1.00 1.82 O +ATOM 160 CB TYR C 20 4.061 3.657 -3.161 1.00 1.82 C +ATOM 161 CG TYR C 20 2.957 4.670 -3.346 1.00 1.82 C +ATOM 162 CD1 TYR C 20 3.102 5.978 -2.892 1.00 1.02 C +ATOM 163 CD2 TYR C 20 1.767 4.320 -3.975 1.00 1.02 C +ATOM 164 CE1 TYR C 20 2.087 6.915 -3.058 1.00 1.02 C +ATOM 165 CE2 TYR C 20 0.745 5.248 -4.147 1.00 1.02 C +ATOM 166 CZ TYR C 20 0.914 6.541 -3.687 1.00 1.02 C +ATOM 167 OH TYR C 20 -0.094 7.464 -3.854 1.00 1.02 O +ATOM 168 N ALA C 21 6.839 2.164 -4.791 1.00 0.66 N +ATOM 169 CA ALA C 21 7.899 1.180 -4.591 1.00 0.66 C +ATOM 170 C ALA C 21 9.148 1.831 -4.005 1.00 0.66 C +ATOM 171 O ALA C 21 9.895 1.195 -3.257 1.00 0.66 O +ATOM 172 CB ALA C 21 8.234 0.484 -5.908 1.00 0.66 C +ATOM 173 N HIS C 22 9.364 3.098 -4.301 1.00 1.37 N +ATOM 174 CA HIS C 22 10.550 3.795 -3.815 1.00 1.37 C +ATOM 175 C HIS C 22 10.450 4.075 -2.319 1.00 1.37 C +ATOM 176 O HIS C 22 11.462 4.329 -1.662 1.00 1.37 O +ATOM 177 CB HIS C 22 10.755 5.103 -4.581 1.00 1.37 C +ATOM 178 CG HIS C 22 9.720 6.141 -4.284 1.00 1.37 C +ATOM 179 ND1 HIS C 22 8.381 5.955 -4.553 1.00 1.04 N +ATOM 180 CD2 HIS C 22 9.830 7.375 -3.738 1.00 1.04 C +ATOM 181 CE1 HIS C 22 7.711 7.034 -4.185 1.00 1.04 C +ATOM 182 NE2 HIS C 22 8.566 7.910 -3.687 1.00 1.04 N +ATOM 183 N ILE C 23 9.217 3.936 -1.731 1.00 1.52 N +ATOM 184 CA ILE C 23 9.090 4.302 -0.325 1.00 1.52 C +ATOM 185 C ILE C 23 8.722 3.069 0.498 1.00 1.52 C +ATOM 186 O ILE C 23 8.972 3.024 1.705 1.00 1.52 O +ATOM 187 CB ILE C 23 8.037 5.415 -0.123 1.00 1.52 C +ATOM 188 CG1 ILE C 23 6.640 4.900 -0.487 1.00 1.52 C +ATOM 189 CG2 ILE C 23 8.396 6.654 -0.948 1.00 1.52 C +ATOM 190 CD1 ILE C 23 5.529 5.918 -0.267 1.00 1.44 C +ATOM 191 N ILE C 24 8.130 2.084 -0.134 1.00 1.72 N +ATOM 192 CA ILE C 24 7.755 0.821 0.492 1.00 1.72 C +ATOM 193 C ILE C 24 7.678 -0.277 -0.567 1.00 1.72 C +ATOM 194 O ILE C 24 6.959 -0.141 -1.559 1.00 1.72 O +ATOM 195 CB ILE C 24 6.408 0.939 1.240 1.00 1.72 C +ATOM 196 CG1 ILE C 24 6.075 -0.378 1.952 1.00 1.72 C +ATOM 197 CG2 ILE C 24 5.288 1.339 0.276 1.00 1.72 C +ATOM 198 CD1 ILE C 24 4.795 -0.330 2.774 1.00 1.57 C +ATOM 199 N ARG C 25 8.433 -1.390 -0.328 1.00 1.04 N +ATOM 200 CA ARG C 25 8.470 -2.438 -1.343 1.00 1.04 C +ATOM 201 C ARG C 25 8.447 -3.822 -0.702 1.00 1.04 C +ATOM 202 O ARG C 25 8.792 -3.974 0.471 1.00 1.04 O +ATOM 203 CB ARG C 25 9.712 -2.289 -2.224 1.00 1.04 C +ATOM 204 CG ARG C 25 11.024 -2.437 -1.470 1.00 1.04 C +ATOM 205 CD ARG C 25 12.225 -2.281 -2.392 1.00 0.72 C +ATOM 206 NE ARG C 25 13.484 -2.360 -1.656 1.00 0.30 N +ATOM 207 CZ ARG C 25 14.036 -3.488 -1.218 1.00 -0.28 C +ATOM 208 NH1 ARG C 25 13.448 -4.659 -1.434 1.00 -0.28 N +ATOM 209 NH2 ARG C 25 15.184 -3.445 -0.558 1.00 -0.28 N +ATOM 210 N TRP C 26 7.891 -4.817 -1.450 1.00 2.02 N +ATOM 211 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.02 C +ATOM 212 C TRP C 26 9.449 -6.678 -1.057 1.00 2.02 C +ATOM 213 O TRP C 26 10.160 -6.367 -2.016 1.00 2.02 O +ATOM 214 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.02 C +ATOM 215 CG TRP C 26 5.631 -6.832 -1.608 1.00 2.02 C +ATOM 216 CD1 TRP C 26 4.787 -6.280 -2.532 1.00 1.64 C +ATOM 217 CD2 TRP C 26 4.841 -7.078 -0.440 1.00 1.64 C +ATOM 218 CE2 TRP C 26 3.526 -6.651 -0.728 1.00 1.64 C +ATOM 219 CE3 TRP C 26 5.119 -7.620 0.822 1.00 1.64 C +ATOM 220 NE1 TRP C 26 3.520 -6.168 -2.009 1.00 1.64 N +ATOM 221 CZ2 TRP C 26 2.489 -6.749 0.203 1.00 1.64 C +ATOM 222 CZ3 TRP C 26 4.085 -7.717 1.747 1.00 1.64 C +ATOM 223 CH2 TRP C 26 2.787 -7.283 1.430 1.00 1.64 C +ATOM 224 N THR C 27 9.874 -7.425 -0.052 1.00 1.69 N +ATOM 225 CA THR C 27 11.232 -7.957 -0.026 1.00 1.69 C +ATOM 226 C THR C 27 11.215 -9.483 -0.020 1.00 1.69 C +ATOM 227 O THR C 27 12.262 -10.120 0.113 1.00 1.69 O +ATOM 228 CB THR C 27 12.009 -7.445 1.201 1.00 1.69 C +ATOM 229 OG1 THR C 27 11.280 -7.769 2.391 1.00 1.69 O +ATOM 230 CG2 THR C 27 12.207 -5.934 1.135 1.00 1.69 C +ATOM 231 N SER C 28 10.069 -10.042 -0.134 1.00 0.34 N +ATOM 232 CA SER C 28 9.868 -11.486 -0.203 1.00 0.34 C +ATOM 233 C SER C 28 8.554 -11.829 -0.897 1.00 0.34 C +ATOM 234 O SER C 28 7.738 -10.944 -1.165 1.00 0.34 O +ATOM 235 CB SER C 28 9.889 -12.098 1.198 1.00 0.34 C +ATOM 236 OG SER C 28 9.560 -13.476 1.150 1.00 0.34 O +ATOM 237 N ASP C 29 8.373 -13.106 -1.218 1.00 0.62 N +ATOM 238 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.62 C +ATOM 239 C ASP C 29 6.228 -14.242 -0.800 1.00 0.62 C +ATOM 240 O ASP C 29 5.389 -15.076 -1.146 1.00 0.62 O +ATOM 241 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.62 C +ATOM 242 CG ASP C 29 8.279 -15.755 -2.505 1.00 0.62 C +ATOM 243 OD1 ASP C 29 9.113 -15.598 -1.586 1.00 -0.50 O +ATOM 244 OD2 ASP C 29 8.100 -16.856 -3.069 1.00 -0.50 O +ATOM 245 N ASP C 30 6.400 -13.790 0.518 1.00 1.14 N +ATOM 246 CA ASP C 30 5.564 -14.422 1.534 1.00 1.14 C +ATOM 247 C ASP C 30 5.129 -13.412 2.593 1.00 1.14 C +ATOM 248 O ASP C 30 4.911 -13.774 3.751 1.00 1.14 O +ATOM 249 CB ASP C 30 6.307 -15.587 2.192 1.00 1.14 C +ATOM 250 CG ASP C 30 7.522 -15.142 2.986 1.00 1.14 C +ATOM 251 OD1 ASP C 30 7.826 -13.930 3.009 1.00 -0.17 O +ATOM 252 OD2 ASP C 30 8.183 -16.012 3.593 1.00 -0.17 O +ATOM 253 N GLY C 31 5.161 -12.073 2.209 1.00 0.52 N +ATOM 254 CA GLY C 31 4.542 -11.109 3.104 1.00 0.52 C +ATOM 255 C GLY C 31 5.524 -10.098 3.664 1.00 0.52 C +ATOM 256 O GLY C 31 5.123 -9.121 4.300 1.00 0.52 O +ATOM 257 N ARG C 32 6.811 -10.281 3.411 1.00 0.86 N +ATOM 258 CA ARG C 32 7.860 -9.414 3.937 1.00 0.86 C +ATOM 259 C ARG C 32 7.967 -8.129 3.123 1.00 0.86 C +ATOM 260 O ARG C 32 7.939 -8.164 1.891 1.00 0.86 O +ATOM 261 CB ARG C 32 9.206 -10.142 3.947 1.00 0.86 C +ATOM 262 CG ARG C 32 9.333 -11.187 5.044 1.00 0.86 C +ATOM 263 CD ARG C 32 10.701 -11.855 5.031 1.00 0.64 C +ATOM 264 NE ARG C 32 10.795 -12.912 6.034 1.00 -0.34 N +ATOM 265 CZ ARG C 32 11.922 -13.521 6.390 1.00 -0.39 C +ATOM 266 NH1 ARG C 32 13.079 -13.188 5.829 1.00 -0.39 N +ATOM 267 NH2 ARG C 32 11.893 -14.470 7.315 1.00 -0.39 N +ATOM 268 N PHE C 33 8.078 -7.002 3.790 1.00 1.95 N +ATOM 269 CA PHE C 33 8.195 -5.713 3.119 1.00 1.95 C +ATOM 270 C PHE C 33 9.129 -4.785 3.888 1.00 1.95 C +ATOM 271 O PHE C 33 9.407 -5.014 5.066 1.00 1.95 O +ATOM 272 CB PHE C 33 6.818 -5.060 2.962 1.00 1.95 C +ATOM 273 CG PHE C 33 6.165 -4.699 4.269 1.00 1.95 C +ATOM 274 CD1 PHE C 33 5.426 -5.640 4.976 1.00 1.46 C +ATOM 275 CD2 PHE C 33 6.290 -3.418 4.791 1.00 1.46 C +ATOM 276 CE1 PHE C 33 4.820 -5.309 6.186 1.00 1.46 C +ATOM 277 CE2 PHE C 33 5.688 -3.080 6.000 1.00 1.46 C +ATOM 278 CZ PHE C 33 4.953 -4.027 6.695 1.00 1.46 C +ATOM 279 N GLN C 34 9.584 -3.719 3.196 1.00 1.11 N +ATOM 280 CA GLN C 34 10.522 -2.791 3.819 1.00 1.11 C +ATOM 281 C GLN C 34 10.136 -1.343 3.532 1.00 1.11 C +ATOM 282 O GLN C 34 9.826 -0.992 2.392 1.00 1.11 O +ATOM 283 CB GLN C 34 11.947 -3.061 3.334 1.00 1.11 C +ATOM 284 CG GLN C 34 12.998 -2.173 3.987 1.00 1.11 C +ATOM 285 CD GLN C 34 14.409 -2.514 3.548 1.00 0.79 C +ATOM 286 OE1 GLN C 34 14.671 -2.719 2.359 1.00 -0.31 O +ATOM 287 NE2 GLN C 34 15.329 -2.576 4.505 1.00 -0.31 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.91 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.91 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.91 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.91 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.91 C +ATOM 293 CG LEU C 35 8.035 0.877 6.349 1.00 0.91 C +ATOM 294 CD1 LEU C 35 7.840 1.292 7.803 1.00 -0.14 C +ATOM 295 CD2 LEU C 35 6.839 1.300 5.502 1.00 -0.14 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.49 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.49 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.49 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.49 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.49 C +ATOM 301 CG1 VAL C 36 13.835 2.799 0.073 1.00 1.49 C +ATOM 302 CG2 VAL C 36 12.377 0.756 0.192 1.00 1.49 C +ATOM 303 N GLN C 37 11.520 4.455 2.520 1.00 1.00 N +ATOM 304 CA GLN C 37 11.324 5.820 2.996 1.00 1.00 C +ATOM 305 C GLN C 37 10.273 5.872 4.101 1.00 1.00 C +ATOM 306 O GLN C 37 9.130 6.265 3.860 1.00 1.00 O +ATOM 307 CB GLN C 37 10.918 6.739 1.843 1.00 1.00 C +ATOM 308 CG GLN C 37 12.009 6.932 0.797 1.00 1.00 C +ATOM 309 CD GLN C 37 13.160 7.782 1.301 1.00 0.43 C +ATOM 310 OE1 GLN C 37 12.952 8.834 1.913 1.00 -0.59 O +ATOM 311 NE2 GLN C 37 14.384 7.332 1.045 1.00 -0.59 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.04 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.04 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.04 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.04 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.04 C +ATOM 317 CG PRO C 38 12.122 5.637 7.149 1.00 2.04 C +ATOM 318 CD PRO C 38 12.270 5.477 5.664 1.00 2.07 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.18 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.18 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.18 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.18 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.18 C +ATOM 324 CG GLU C 39 11.038 9.899 8.778 1.00 1.18 C +ATOM 325 CD GLU C 39 10.216 10.009 10.053 1.00 1.23 C +ATOM 326 OE1 GLU C 39 10.697 9.575 11.124 1.00 0.42 O +ATOM 327 OE2 GLU C 39 9.082 10.532 9.979 1.00 0.42 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 0.43 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 0.43 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 0.43 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 0.43 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 0.43 C +ATOM 333 CG GLU C 40 7.524 9.860 1.247 1.00 0.43 C +ATOM 334 CD GLU C 40 7.293 11.362 1.301 1.00 0.39 C +ATOM 335 OE1 GLU C 40 8.281 12.124 1.403 1.00 -0.30 O +ATOM 336 OE2 GLU C 40 6.115 11.779 1.242 1.00 -0.30 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.83 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.83 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.83 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.83 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.83 C +ATOM 342 CG1 VAL C 41 4.356 4.384 5.013 1.00 1.83 C +ATOM 343 CG2 VAL C 41 6.230 4.567 3.352 1.00 1.83 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.23 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.23 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.23 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.23 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.23 C +ATOM 349 N ARG C 43 4.295 10.361 6.746 1.00 0.73 N +ATOM 350 CA ARG C 43 3.610 11.592 6.367 1.00 0.73 C +ATOM 351 C ARG C 43 2.361 11.293 5.544 1.00 0.73 C +ATOM 352 O ARG C 43 1.321 11.926 5.733 1.00 0.73 O +ATOM 353 CB ARG C 43 4.548 12.510 5.580 1.00 0.73 C +ATOM 354 CG ARG C 43 3.925 13.841 5.191 1.00 0.73 C +ATOM 355 CD ARG C 43 4.850 14.658 4.300 1.00 0.54 C +ATOM 356 NE ARG C 43 5.020 14.039 2.989 1.00 0.32 N +ATOM 357 CZ ARG C 43 4.106 14.047 2.022 1.00 0.33 C +ATOM 358 NH1 ARG C 43 2.933 14.644 2.203 1.00 0.33 N +ATOM 359 NH2 ARG C 43 4.365 13.453 0.867 1.00 0.33 N +ATOM 360 N LEU C 44 2.466 10.309 4.638 1.00 0.29 N +ATOM 361 CA LEU C 44 1.354 9.894 3.790 1.00 0.29 C +ATOM 362 C LEU C 44 0.210 9.335 4.629 1.00 0.29 C +ATOM 363 O LEU C 44 -0.962 9.541 4.305 1.00 0.29 O +ATOM 364 CB LEU C 44 1.817 8.847 2.774 1.00 0.29 C +ATOM 365 CG LEU C 44 2.546 9.377 1.538 1.00 0.29 C +ATOM 366 CD1 LEU C 44 2.923 8.226 0.611 1.00 0.45 C +ATOM 367 CD2 LEU C 44 1.685 10.400 0.806 1.00 0.45 C +ATOM 368 N TRP C 45 0.578 8.580 5.679 1.00 1.84 N +ATOM 369 CA TRP C 45 -0.403 8.025 6.606 1.00 1.84 C +ATOM 370 C TRP C 45 -1.095 9.132 7.394 1.00 1.84 C +ATOM 371 O TRP C 45 -2.311 9.091 7.598 1.00 1.84 O +ATOM 372 CB TRP C 45 0.264 7.037 7.567 1.00 1.84 C +ATOM 373 CG TRP C 45 -0.651 6.513 8.633 1.00 1.84 C +ATOM 374 CD1 TRP C 45 -0.478 6.605 9.986 1.00 1.28 C +ATOM 375 CD2 TRP C 45 -1.881 5.809 8.433 1.00 1.28 C +ATOM 376 CE2 TRP C 45 -2.401 5.505 9.710 1.00 1.28 C +ATOM 377 CE3 TRP C 45 -2.594 5.406 7.296 1.00 1.28 C +ATOM 378 NE1 TRP C 45 -1.527 6.001 10.640 1.00 1.28 N +ATOM 379 CZ2 TRP C 45 -3.604 4.816 9.882 1.00 1.28 C +ATOM 380 CZ3 TRP C 45 -3.791 4.721 7.469 1.00 1.28 C +ATOM 381 CH2 TRP C 45 -4.282 4.434 8.753 1.00 1.28 C +ATOM 382 N GLY C 46 -0.308 10.124 7.841 1.00 0.55 N +ATOM 383 CA GLY C 46 -0.893 11.245 8.559 1.00 0.55 C +ATOM 384 C GLY C 46 -1.846 12.065 7.710 1.00 0.55 C +ATOM 385 O GLY C 46 -2.828 12.609 8.220 1.00 0.55 O +ATOM 386 N GLU C 47 -1.495 12.245 6.400 1.00 0.76 N +ATOM 387 CA GLU C 47 -2.429 12.931 5.512 1.00 0.76 C +ATOM 388 C GLU C 47 -3.743 12.164 5.392 1.00 0.76 C +ATOM 389 O GLU C 47 -4.822 12.757 5.448 1.00 0.76 O +ATOM 390 CB GLU C 47 -1.807 13.129 4.127 1.00 0.76 C +ATOM 391 CG GLU C 47 -0.670 14.140 4.102 1.00 0.76 C +ATOM 392 CD GLU C 47 -0.024 14.282 2.733 1.00 0.77 C +ATOM 393 OE1 GLU C 47 0.794 15.210 2.542 1.00 -0.60 O +ATOM 394 OE2 GLU C 47 -0.340 13.460 1.844 1.00 -0.60 O +ATOM 395 N GLU C 48 -3.652 10.857 5.295 1.00 1.04 N +ATOM 396 CA GLU C 48 -4.813 9.987 5.133 1.00 1.04 C +ATOM 397 C GLU C 48 -5.705 10.021 6.371 1.00 1.04 C +ATOM 398 O GLU C 48 -6.931 10.081 6.258 1.00 1.04 O +ATOM 399 CB GLU C 48 -4.372 8.550 4.841 1.00 1.04 C +ATOM 400 CG GLU C 48 -5.519 7.616 4.485 1.00 1.04 C +ATOM 401 CD GLU C 48 -6.064 7.842 3.084 1.00 1.07 C +ATOM 402 OE1 GLU C 48 -7.067 7.191 2.710 1.00 0.16 O +ATOM 403 OE2 GLU C 48 -5.484 8.675 2.353 1.00 0.16 O +ATOM 404 N LYS C 49 -5.096 10.033 7.564 1.00 1.19 N +ATOM 405 CA LYS C 49 -5.845 9.991 8.817 1.00 1.19 C +ATOM 406 C LYS C 49 -6.035 11.392 9.391 1.00 1.19 C +ATOM 407 O LYS C 49 -6.668 11.560 10.436 1.00 1.19 O +ATOM 408 CB LYS C 49 -5.136 9.098 9.836 1.00 1.19 C +ATOM 409 CG LYS C 49 -4.984 7.651 9.392 1.00 1.19 C +ATOM 410 CD LYS C 49 -6.337 7.005 9.122 1.00 0.77 C +ATOM 411 CE LYS C 49 -7.087 6.714 10.415 1.00 0.13 C +ATOM 412 NZ LYS C 49 -8.401 6.052 10.156 1.00 0.50 N +ATOM 413 N GLY C 50 -5.478 12.386 8.720 1.00 0.19 N +ATOM 414 CA GLY C 50 -5.598 13.761 9.178 1.00 0.19 C +ATOM 415 C GLY C 50 -4.817 14.037 10.449 1.00 0.19 C +ATOM 416 O GLY C 50 -5.292 14.752 11.333 1.00 0.19 O +ATOM 417 N LYS C 51 -3.661 13.439 10.632 1.00 1.26 N +ATOM 418 CA LYS C 51 -2.727 13.671 11.730 1.00 1.26 C +ATOM 419 C LYS C 51 -1.421 14.275 11.222 1.00 1.26 C +ATOM 420 O LYS C 51 -0.439 13.559 11.013 1.00 1.26 O +ATOM 421 CB LYS C 51 -2.445 12.368 12.479 1.00 1.26 C +ATOM 422 CG LYS C 51 -3.693 11.673 13.004 1.00 1.26 C +ATOM 423 CD LYS C 51 -4.351 12.474 14.121 1.00 0.91 C +ATOM 424 CE LYS C 51 -5.553 11.741 14.701 1.00 0.57 C +ATOM 425 NZ LYS C 51 -6.197 12.519 15.801 1.00 0.22 N +ATOM 426 N PRO C 52 -1.309 15.563 11.112 1.00 1.61 N +ATOM 427 CA PRO C 52 -0.212 16.345 10.537 1.00 1.61 C +ATOM 428 C PRO C 52 1.117 16.110 11.251 1.00 1.61 C +ATOM 429 O PRO C 52 2.181 16.369 10.684 1.00 1.61 O +ATOM 430 CB PRO C 52 -0.679 17.792 10.715 1.00 1.61 C +ATOM 431 CG PRO C 52 -1.584 17.758 11.903 1.00 1.61 C +ATOM 432 CD PRO C 52 -2.460 16.542 11.801 1.00 1.74 C +ATOM 433 N LYS C 53 1.058 15.582 12.469 1.00 0.75 N +ATOM 434 CA LYS C 53 2.297 15.396 13.219 1.00 0.75 C +ATOM 435 C LYS C 53 2.730 13.933 13.211 1.00 0.75 C +ATOM 436 O LYS C 53 3.609 13.536 13.979 1.00 0.75 O +ATOM 437 CB LYS C 53 2.132 15.886 14.658 1.00 0.75 C +ATOM 438 CG LYS C 53 1.933 17.389 14.782 1.00 0.75 C +ATOM 439 CD LYS C 53 1.806 17.819 16.238 1.00 0.32 C +ATOM 440 CE LYS C 53 1.630 19.326 16.364 1.00 0.19 C +ATOM 441 NZ LYS C 53 1.510 19.752 17.790 1.00 0.27 N +ATOM 442 N MET C 54 2.102 13.143 12.338 1.00 1.40 N +ATOM 443 CA MET C 54 2.438 11.727 12.221 1.00 1.40 C +ATOM 444 C MET C 54 3.867 11.546 11.721 1.00 1.40 C +ATOM 445 O MET C 54 4.312 12.267 10.826 1.00 1.40 O +ATOM 446 CB MET C 54 1.461 11.018 11.281 1.00 1.40 C +ATOM 447 CG MET C 54 1.764 9.542 11.083 1.00 1.40 C +ATOM 448 SD MET C 54 1.798 8.612 12.665 1.00 1.16 S +ATOM 449 CE MET C 54 0.076 8.825 13.198 1.00 0.71 C +ATOM 450 N ASN C 55 4.600 10.705 12.297 1.00 1.34 N +ATOM 451 CA ASN C 55 5.947 10.331 11.880 1.00 1.34 C +ATOM 452 C ASN C 55 6.186 8.832 12.037 1.00 1.34 C +ATOM 453 O ASN C 55 5.304 8.103 12.493 1.00 1.34 O +ATOM 454 CB ASN C 55 6.992 11.121 12.670 1.00 1.34 C +ATOM 455 CG ASN C 55 6.790 11.021 14.169 1.00 1.34 C +ATOM 456 OD1 ASN C 55 6.471 9.951 14.695 1.00 0.34 O +ATOM 457 ND2 ASN C 55 6.974 12.135 14.868 1.00 0.34 N +ATOM 458 N TRP C 56 7.365 8.386 11.688 1.00 1.26 N +ATOM 459 CA TRP C 56 7.657 6.957 11.734 1.00 1.26 C +ATOM 460 C TRP C 56 7.709 6.458 13.174 1.00 1.26 C +ATOM 461 O TRP C 56 7.412 5.292 13.445 1.00 1.26 O +ATOM 462 CB TRP C 56 8.982 6.655 11.028 1.00 1.26 C +ATOM 463 CG TRP C 56 9.523 5.286 11.308 1.00 1.26 C +ATOM 464 CD1 TRP C 56 10.719 4.976 11.894 1.00 1.09 C +ATOM 465 CD2 TRP C 56 8.888 4.039 11.008 1.00 1.09 C +ATOM 466 CE2 TRP C 56 9.757 3.013 11.441 1.00 1.09 C +ATOM 467 CE3 TRP C 56 7.668 3.689 10.415 1.00 1.09 C +ATOM 468 NE1 TRP C 56 10.865 3.610 11.977 1.00 1.09 N +ATOM 469 CZ2 TRP C 56 9.442 1.659 11.299 1.00 1.09 C +ATOM 470 CZ3 TRP C 56 7.357 2.342 10.275 1.00 1.09 C +ATOM 471 CH2 TRP C 56 8.242 1.345 10.716 1.00 1.09 C +ATOM 472 N LYS C 57 8.128 7.345 14.102 1.00 0.52 N +ATOM 473 CA LYS C 57 8.156 6.952 15.508 1.00 0.52 C +ATOM 474 C LYS C 57 6.808 6.390 15.949 1.00 0.52 C +ATOM 475 O LYS C 57 6.727 5.253 16.418 1.00 0.52 O +ATOM 476 CB LYS C 57 8.542 8.140 16.390 1.00 0.52 C +ATOM 477 CG LYS C 57 8.651 7.803 17.870 1.00 0.52 C +ATOM 478 CD LYS C 57 8.912 9.048 18.709 1.00 0.25 C +ATOM 479 CE LYS C 57 8.976 8.719 20.194 1.00 0.24 C +ATOM 480 NZ LYS C 57 9.143 9.947 21.027 1.00 -0.03 N +ATOM 481 N ASN C 58 5.761 7.159 15.738 1.00 1.14 N +ATOM 482 CA ASN C 58 4.413 6.796 16.162 1.00 1.14 C +ATOM 483 C ASN C 58 3.807 5.730 15.253 1.00 1.14 C +ATOM 484 O ASN C 58 3.035 4.885 15.709 1.00 1.14 O +ATOM 485 CB ASN C 58 3.513 8.032 16.204 1.00 1.14 C +ATOM 486 CG ASN C 58 3.994 9.072 17.196 1.00 1.14 C +ATOM 487 OD1 ASN C 58 4.701 8.752 18.155 1.00 0.09 O +ATOM 488 ND2 ASN C 58 3.617 10.326 16.972 1.00 0.09 N +ATOM 489 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 490 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 491 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 492 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 493 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 494 CG MET C 59 3.324 4.051 10.605 1.00 0.77 C +ATOM 495 SD MET C 59 3.729 4.466 8.864 1.00 0.75 S +ATOM 496 CE MET C 59 5.337 3.640 8.704 1.00 -0.35 C +ATOM 497 N HIS C 60 5.446 3.337 13.778 1.00 1.36 N +ATOM 498 CA HIS C 60 6.062 2.097 14.238 1.00 1.36 C +ATOM 499 C HIS C 60 5.412 1.603 15.526 1.00 1.36 C +ATOM 500 O HIS C 60 5.302 0.395 15.748 1.00 1.36 O +ATOM 501 CB HIS C 60 7.565 2.291 14.450 1.00 1.36 C +ATOM 502 CG HIS C 60 8.267 1.061 14.929 1.00 1.36 C +ATOM 503 ND1 HIS C 60 8.263 -0.121 14.221 1.00 0.81 N +ATOM 504 CD2 HIS C 60 8.999 0.832 16.045 1.00 0.81 C +ATOM 505 CE1 HIS C 60 8.963 -1.027 14.884 1.00 0.81 C +ATOM 506 NE2 HIS C 60 9.420 -0.473 15.994 1.00 0.81 N +ATOM 507 N ARG C 61 4.996 2.528 16.434 1.00 1.10 N +ATOM 508 CA ARG C 61 4.311 2.062 17.636 1.00 1.10 C +ATOM 509 C ARG C 61 3.025 1.323 17.282 1.00 1.10 C +ATOM 510 O ARG C 61 2.679 0.327 17.921 1.00 1.10 O +ATOM 511 CB ARG C 61 4.001 3.236 18.568 1.00 1.10 C +ATOM 512 CG ARG C 61 3.151 2.859 19.771 1.00 1.10 C +ATOM 513 CD ARG C 61 3.855 1.846 20.663 1.00 1.18 C +ATOM 514 NE ARG C 61 3.089 1.572 21.876 1.00 0.69 N +ATOM 515 CZ ARG C 61 2.011 0.794 21.931 1.00 0.58 C +ATOM 516 NH1 ARG C 61 1.549 0.196 20.839 1.00 0.58 N +ATOM 517 NH2 ARG C 61 1.390 0.613 23.087 1.00 0.58 N +ATOM 518 N ALA C 62 2.298 1.847 16.272 1.00 1.11 N +ATOM 519 CA ALA C 62 1.086 1.187 15.794 1.00 1.11 C +ATOM 520 C ALA C 62 1.404 -0.186 15.209 1.00 1.11 C +ATOM 521 O ALA C 62 0.626 -1.130 15.367 1.00 1.11 O +ATOM 522 CB ALA C 62 0.382 2.055 14.754 1.00 1.11 C +ATOM 523 N LEU C 63 2.536 -0.275 14.471 1.00 1.67 N +ATOM 524 CA LEU C 63 2.934 -1.583 13.961 1.00 1.67 C +ATOM 525 C LEU C 63 3.232 -2.545 15.106 1.00 1.67 C +ATOM 526 O LEU C 63 2.895 -3.729 15.032 1.00 1.67 O +ATOM 527 CB LEU C 63 4.161 -1.454 13.055 1.00 1.67 C +ATOM 528 CG LEU C 63 3.941 -0.760 11.710 1.00 1.67 C +ATOM 529 CD1 LEU C 63 5.238 -0.731 10.909 1.00 1.26 C +ATOM 530 CD2 LEU C 63 2.836 -1.457 10.923 1.00 1.26 C +ATOM 531 N ARG C 64 3.831 -2.037 16.165 1.00 1.08 N +ATOM 532 CA ARG C 64 4.197 -2.873 17.304 1.00 1.08 C +ATOM 533 C ARG C 64 2.958 -3.444 17.985 1.00 1.08 C +ATOM 534 O ARG C 64 3.008 -4.530 18.567 1.00 1.08 O +ATOM 535 CB ARG C 64 5.027 -2.075 18.312 1.00 1.08 C +ATOM 536 CG ARG C 64 6.469 -1.853 17.883 1.00 1.08 C +ATOM 537 CD ARG C 64 7.337 -1.386 19.043 1.00 0.78 C +ATOM 538 NE ARG C 64 6.929 -0.070 19.526 1.00 0.58 N +ATOM 539 CZ ARG C 64 7.340 1.087 19.012 1.00 0.04 C +ATOM 540 NH1 ARG C 64 8.182 1.112 17.986 1.00 0.04 N +ATOM 541 NH2 ARG C 64 6.906 2.227 19.529 1.00 0.04 N +ATOM 542 N GLY C 65 1.851 -2.669 17.952 1.00 1.16 N +ATOM 543 CA GLY C 65 0.602 -3.202 18.471 1.00 1.16 C +ATOM 544 C GLY C 65 0.068 -4.368 17.661 1.00 1.16 C +ATOM 545 O GLY C 65 -0.728 -5.165 18.160 1.00 1.16 O +ATOM 546 N TYR C 66 0.506 -4.481 16.405 1.00 1.71 N +ATOM 547 CA TYR C 66 0.065 -5.565 15.534 1.00 1.71 C +ATOM 548 C TYR C 66 0.766 -6.870 15.890 1.00 1.71 C +ATOM 549 O TYR C 66 0.321 -7.950 15.492 1.00 1.71 O +ATOM 550 CB TYR C 66 0.326 -5.216 14.066 1.00 1.71 C +ATOM 551 CG TYR C 66 -0.619 -4.177 13.511 1.00 1.71 C +ATOM 552 CD1 TYR C 66 -1.929 -4.082 13.974 1.00 0.65 C +ATOM 553 CD2 TYR C 66 -0.203 -3.290 12.524 1.00 0.65 C +ATOM 554 CE1 TYR C 66 -2.804 -3.128 13.465 1.00 0.65 C +ATOM 555 CE2 TYR C 66 -1.070 -2.332 12.008 1.00 0.65 C +ATOM 556 CZ TYR C 66 -2.366 -2.259 12.484 1.00 0.65 C +ATOM 557 OH TYR C 66 -3.228 -1.312 11.976 1.00 0.65 O +ATOM 558 N LYS C 67 1.907 -6.782 16.613 1.00 0.41 N +ATOM 559 CA LYS C 67 2.606 -7.999 17.015 1.00 0.41 C +ATOM 560 C LYS C 67 1.703 -8.900 17.853 1.00 0.41 C +ATOM 561 O LYS C 67 1.679 -10.117 17.659 1.00 0.41 O +ATOM 562 CB LYS C 67 3.875 -7.656 17.796 1.00 0.41 C +ATOM 563 CG LYS C 67 5.030 -7.184 16.925 1.00 0.41 C +ATOM 564 CD LYS C 67 6.289 -6.944 17.747 1.00 0.57 C +ATOM 565 CE LYS C 67 7.471 -6.564 16.865 1.00 0.41 C +ATOM 566 NZ LYS C 67 8.711 -6.341 17.665 1.00 0.63 N +ATOM 567 N LYS C 68 1.008 -8.269 18.792 1.00 -0.25 N +ATOM 568 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.25 C +ATOM 569 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.25 C +ATOM 570 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.25 O +ATOM 571 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.25 C +ATOM 572 CG LYS C 68 0.702 -7.221 21.452 1.00 -0.25 C +ATOM 573 CD LYS C 68 0.147 -6.266 22.501 1.00 0.23 C +ATOM 574 CE LYS C 68 1.257 -5.476 23.182 1.00 0.48 C +ATOM 575 NZ LYS C 68 0.714 -4.511 24.185 1.00 0.43 N +ATOM 576 N LYS C 69 -1.576 -8.751 17.952 1.00 1.12 N +ATOM 577 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.12 C +ATOM 578 C LYS C 69 -2.362 -10.147 16.081 1.00 1.12 C +ATOM 579 O LYS C 69 -3.240 -10.744 15.455 1.00 1.12 O +ATOM 580 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.12 C +ATOM 581 CG LYS C 69 -3.759 -6.785 17.443 1.00 1.12 C +ATOM 582 CD LYS C 69 -4.344 -5.580 16.718 1.00 0.85 C +ATOM 583 CE LYS C 69 -4.822 -4.515 17.695 1.00 0.82 C +ATOM 584 NZ LYS C 69 -5.403 -3.335 16.989 1.00 0.49 N +ATOM 585 N GLY C 70 -1.068 -10.354 15.906 1.00 0.34 N +ATOM 586 CA GLY C 70 -0.596 -11.309 14.916 1.00 0.34 C +ATOM 587 C GLY C 70 -0.942 -10.913 13.493 1.00 0.34 C +ATOM 588 O GLY C 70 -1.237 -11.771 12.659 1.00 0.34 O +ATOM 589 N ILE C 71 -0.974 -9.618 13.228 1.00 1.41 N +ATOM 590 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.41 C +ATOM 591 C ILE C 71 0.129 -8.886 11.175 1.00 1.41 C +ATOM 592 O ILE C 71 0.295 -9.256 10.010 1.00 1.41 O +ATOM 593 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.41 C +ATOM 594 CG1 ILE C 71 -3.390 -8.042 12.569 1.00 1.41 C +ATOM 595 CG2 ILE C 71 -2.207 -7.256 10.481 1.00 1.41 C +ATOM 596 CD1 ILE C 71 -4.234 -6.784 12.718 1.00 1.00 C +ATOM 597 N ILE C 72 1.051 -8.288 11.905 1.00 1.57 N +ATOM 598 CA ILE C 72 2.390 -7.989 11.409 1.00 1.57 C +ATOM 599 C ILE C 72 3.418 -8.257 12.505 1.00 1.57 C +ATOM 600 O ILE C 72 3.155 -8.015 13.685 1.00 1.57 O +ATOM 601 CB ILE C 72 2.498 -6.527 10.919 1.00 1.57 C +ATOM 602 CG1 ILE C 72 1.659 -6.326 9.652 1.00 1.57 C +ATOM 603 CG2 ILE C 72 3.961 -6.146 10.674 1.00 1.57 C +ATOM 604 CD1 ILE C 72 1.652 -4.894 9.135 1.00 1.45 C +ATOM 605 N GLU C 73 4.501 -8.835 12.159 1.00 1.11 N +ATOM 606 CA GLU C 73 5.657 -9.043 13.026 1.00 1.11 C +ATOM 607 C GLU C 73 6.888 -8.322 12.486 1.00 1.11 C +ATOM 608 O GLU C 73 6.922 -7.930 11.318 1.00 1.11 O +ATOM 609 CB GLU C 73 5.950 -10.537 13.183 1.00 1.11 C +ATOM 610 CG GLU C 73 6.231 -11.251 11.869 1.00 1.11 C +ATOM 611 CD GLU C 73 6.362 -12.758 12.021 1.00 0.92 C +ATOM 612 OE1 GLU C 73 6.628 -13.449 11.011 1.00 -0.08 O +ATOM 613 OE2 GLU C 73 6.197 -13.252 13.158 1.00 -0.08 O +ATOM 614 N THR C 74 7.856 -8.091 13.355 1.00 0.80 N +ATOM 615 CA THR C 74 9.099 -7.454 12.934 1.00 0.80 C +ATOM 616 C THR C 74 10.080 -8.488 12.389 1.00 0.80 C +ATOM 617 O THR C 74 10.120 -9.625 12.865 1.00 0.80 O +ATOM 618 CB THR C 74 9.754 -6.684 14.096 1.00 0.80 C +ATOM 619 OG1 THR C 74 8.873 -5.639 14.526 1.00 0.80 O +ATOM 620 CG2 THR C 74 11.083 -6.070 13.669 1.00 0.80 C +ATOM 621 N VAL C 75 10.704 -8.230 11.207 1.00 1.62 N +ATOM 622 CA VAL C 75 11.859 -9.038 10.829 1.00 1.62 C +ATOM 623 C VAL C 75 13.076 -8.615 11.649 1.00 1.62 C +ATOM 624 O VAL C 75 13.628 -7.532 11.439 1.00 1.62 O +ATOM 625 CB VAL C 75 12.166 -8.919 9.319 1.00 1.62 C +ATOM 626 CG1 VAL C 75 13.439 -9.686 8.965 1.00 1.62 C +ATOM 627 CG2 VAL C 75 10.985 -9.427 8.494 1.00 1.62 C +ATOM 628 N LYS C 76 13.545 -9.435 12.511 1.00 0.18 N +ATOM 629 CA LYS C 76 14.576 -9.143 13.503 1.00 0.18 C +ATOM 630 C LYS C 76 15.910 -8.828 12.833 1.00 0.18 C +ATOM 631 O LYS C 76 16.331 -9.534 11.914 1.00 0.18 O +ATOM 632 CB LYS C 76 14.739 -10.317 14.470 1.00 0.18 C +ATOM 633 CG LYS C 76 13.591 -10.470 15.456 1.00 0.18 C +ATOM 634 CD LYS C 76 13.822 -11.639 16.405 1.00 -0.08 C +ATOM 635 CE LYS C 76 12.682 -11.783 17.404 1.00 0.45 C +ATOM 636 NZ LYS C 76 12.871 -12.968 18.294 1.00 0.32 N +ATOM 637 N GLY C 77 16.521 -7.737 13.216 1.00 0.68 N +ATOM 638 CA GLY C 77 17.860 -7.362 12.789 1.00 0.68 C +ATOM 639 C GLY C 77 17.910 -6.851 11.361 1.00 0.68 C +ATOM 640 O GLY C 77 18.945 -6.945 10.699 1.00 0.68 O +ATOM 641 N LYS C 78 16.830 -6.358 10.858 1.00 0.78 N +ATOM 642 CA LYS C 78 16.718 -5.771 9.526 1.00 0.78 C +ATOM 643 C LYS C 78 15.920 -4.471 9.563 1.00 0.78 C +ATOM 644 O LYS C 78 14.691 -4.488 9.476 1.00 0.78 O +ATOM 645 CB LYS C 78 16.066 -6.758 8.557 1.00 0.78 C +ATOM 646 CG LYS C 78 16.943 -7.950 8.203 1.00 0.78 C +ATOM 647 CD LYS C 78 18.018 -7.572 7.193 1.00 0.08 C +ATOM 648 CE LYS C 78 18.906 -8.760 6.848 1.00 0.65 C +ATOM 649 NZ LYS C 78 20.005 -8.378 5.911 1.00 0.13 N +ATOM 650 N PRO C 79 16.619 -3.382 9.667 1.00 1.65 N +ATOM 651 CA PRO C 79 16.029 -2.045 9.769 1.00 1.65 C +ATOM 652 C PRO C 79 14.914 -1.814 8.752 1.00 1.65 C +ATOM 653 O PRO C 79 15.081 -2.115 7.567 1.00 1.65 O +ATOM 654 CB PRO C 79 17.215 -1.115 9.501 1.00 1.65 C +ATOM 655 CG PRO C 79 18.400 -1.838 10.053 1.00 1.65 C +ATOM 656 CD PRO C 79 18.281 -3.292 9.695 1.00 1.60 C +ATOM 657 N TYR C 80 13.769 -1.437 9.215 1.00 1.42 N +ATOM 658 CA TYR C 80 12.615 -0.972 8.454 1.00 1.42 C +ATOM 659 C TYR C 80 11.902 -2.137 7.778 1.00 1.42 C +ATOM 660 O TYR C 80 10.966 -1.933 7.001 1.00 1.42 O +ATOM 661 CB TYR C 80 13.043 0.058 7.405 1.00 1.42 C +ATOM 662 CG TYR C 80 13.779 1.243 7.982 1.00 1.42 C +ATOM 663 CD1 TYR C 80 13.121 2.174 8.782 1.00 1.29 C +ATOM 664 CD2 TYR C 80 15.133 1.434 7.728 1.00 1.29 C +ATOM 665 CE1 TYR C 80 13.795 3.268 9.315 1.00 1.29 C +ATOM 666 CE2 TYR C 80 15.817 2.524 8.255 1.00 1.29 C +ATOM 667 CZ TYR C 80 15.141 3.434 9.047 1.00 1.29 C +ATOM 668 OH TYR C 80 15.813 4.516 9.571 1.00 1.29 O +ATOM 669 N GLN C 81 12.316 -3.367 8.097 1.00 0.59 N +ATOM 670 CA GLN C 81 11.723 -4.553 7.489 1.00 0.59 C +ATOM 671 C GLN C 81 10.729 -5.218 8.436 1.00 0.59 C +ATOM 672 O GLN C 81 11.038 -5.450 9.607 1.00 0.59 O +ATOM 673 CB GLN C 81 12.810 -5.550 7.085 1.00 0.59 C +ATOM 674 CG GLN C 81 13.636 -5.106 5.885 1.00 0.59 C +ATOM 675 CD GLN C 81 14.586 -6.183 5.396 1.00 0.53 C +ATOM 676 OE1 GLN C 81 14.198 -7.343 5.228 1.00 -0.22 O +ATOM 677 NE2 GLN C 81 15.840 -5.807 5.165 1.00 -0.22 N +ATOM 678 N TYR C 82 9.565 -5.472 7.946 1.00 1.67 N +ATOM 679 CA TYR C 82 8.475 -6.140 8.649 1.00 1.67 C +ATOM 680 C TYR C 82 7.893 -7.269 7.806 1.00 1.67 C +ATOM 681 O TYR C 82 8.260 -7.434 6.640 1.00 1.67 O +ATOM 682 CB TYR C 82 7.374 -5.138 9.011 1.00 1.67 C +ATOM 683 CG TYR C 82 7.838 -4.031 9.926 1.00 1.67 C +ATOM 684 CD1 TYR C 82 7.715 -4.147 11.309 1.00 1.41 C +ATOM 685 CD2 TYR C 82 8.398 -2.867 9.411 1.00 1.41 C +ATOM 686 CE1 TYR C 82 8.139 -3.129 12.156 1.00 1.41 C +ATOM 687 CE2 TYR C 82 8.825 -1.843 10.249 1.00 1.41 C +ATOM 688 CZ TYR C 82 8.693 -1.983 11.618 1.00 1.41 C +ATOM 689 OH TYR C 82 9.114 -0.971 12.452 1.00 1.41 O +ATOM 690 N ARG C 83 6.963 -8.001 8.414 1.00 1.14 N +ATOM 691 CA ARG C 83 6.372 -9.119 7.685 1.00 1.14 C +ATOM 692 C ARG C 83 4.901 -9.294 8.049 1.00 1.14 C +ATOM 693 O ARG C 83 4.537 -9.246 9.225 1.00 1.14 O +ATOM 694 CB ARG C 83 7.140 -10.412 7.969 1.00 1.14 C +ATOM 695 CG ARG C 83 6.559 -11.637 7.279 1.00 1.14 C +ATOM 696 CD ARG C 83 7.320 -12.904 7.646 1.00 0.94 C +ATOM 697 NE ARG C 83 6.777 -14.075 6.963 1.00 0.74 N +ATOM 698 CZ ARG C 83 7.178 -15.326 7.169 1.00 -0.26 C +ATOM 699 NH1 ARG C 83 8.138 -15.594 8.047 1.00 -0.26 N +ATOM 700 NH2 ARG C 83 6.616 -16.317 6.493 1.00 -0.26 N +ATOM 701 N PHE C 84 4.056 -9.324 6.984 1.00 1.51 N +ATOM 702 CA PHE C 84 2.678 -9.712 7.264 1.00 1.51 C +ATOM 703 C PHE C 84 2.607 -11.162 7.726 1.00 1.51 C +ATOM 704 O PHE C 84 3.049 -12.068 7.017 1.00 1.51 O +ATOM 705 CB PHE C 84 1.800 -9.513 6.025 1.00 1.51 C +ATOM 706 CG PHE C 84 1.200 -8.136 5.921 1.00 1.51 C +ATOM 707 CD1 PHE C 84 0.030 -7.820 6.598 1.00 1.00 C +ATOM 708 CD2 PHE C 84 1.808 -7.158 5.144 1.00 1.00 C +ATOM 709 CE1 PHE C 84 -0.528 -6.547 6.504 1.00 1.00 C +ATOM 710 CE2 PHE C 84 1.258 -5.884 5.045 1.00 1.00 C +ATOM 711 CZ PHE C 84 0.089 -5.580 5.725 1.00 1.00 C +ATOM 712 N VAL C 85 2.049 -11.405 8.881 1.00 1.71 N +ATOM 713 CA VAL C 85 1.985 -12.740 9.467 1.00 1.71 C +ATOM 714 C VAL C 85 1.355 -13.712 8.472 1.00 1.71 C +ATOM 715 O VAL C 85 1.929 -14.762 8.172 1.00 1.71 O +ATOM 716 CB VAL C 85 1.187 -12.741 10.790 1.00 1.71 C +ATOM 717 CG1 VAL C 85 1.036 -14.163 11.328 1.00 1.71 C +ATOM 718 CG2 VAL C 85 1.868 -11.845 11.824 1.00 1.71 C +ATOM 719 N ASN C 86 0.180 -13.341 7.955 1.00 0.61 N +ATOM 720 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.61 C +ATOM 721 C ASN C 86 -1.010 -13.448 5.795 1.00 0.61 C +ATOM 722 O ASN C 86 -2.181 -13.066 5.758 1.00 0.61 O +ATOM 723 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.61 C +ATOM 724 CG ASN C 86 -1.132 -16.048 8.638 1.00 0.61 C +ATOM 725 OD1 ASN C 86 -0.417 -16.972 8.241 1.00 0.29 O +ATOM 726 ND2 ASN C 86 -1.506 -15.927 9.906 1.00 0.29 N +ATOM 727 N TYR C 87 -0.111 -13.036 4.951 1.00 1.62 N +ATOM 728 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.62 C +ATOM 729 C TYR C 87 -0.442 -13.665 2.598 1.00 1.62 C +ATOM 730 O TYR C 87 0.460 -14.506 2.574 1.00 1.62 O +ATOM 731 CB TYR C 87 0.603 -11.471 3.194 1.00 1.62 C +ATOM 732 CG TYR C 87 0.432 -10.997 1.772 1.00 1.62 C +ATOM 733 CD1 TYR C 87 1.156 -11.576 0.732 1.00 1.24 C +ATOM 734 CD2 TYR C 87 -0.453 -9.970 1.464 1.00 1.24 C +ATOM 735 CE1 TYR C 87 1.004 -11.141 -0.581 1.00 1.24 C +ATOM 736 CE2 TYR C 87 -0.614 -9.526 0.155 1.00 1.24 C +ATOM 737 CZ TYR C 87 0.117 -10.118 -0.858 1.00 1.24 C +ATOM 738 OH TYR C 87 -0.038 -9.683 -2.156 1.00 1.24 O +ATOM 739 N PRO C 88 -1.526 -13.779 1.795 1.00 2.11 N +ATOM 740 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.11 C +ATOM 741 C PRO C 88 -3.909 -13.293 2.334 1.00 2.11 C +ATOM 742 O PRO C 88 -5.004 -12.818 2.022 1.00 2.11 O +ATOM 743 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.11 C +ATOM 744 CG PRO C 88 -2.731 -14.299 -0.305 1.00 2.11 C +ATOM 745 CD PRO C 88 -1.561 -14.893 0.424 1.00 1.99 C +ATOM 746 N GLU C 89 -3.796 -14.188 3.295 1.00 -0.04 N +ATOM 747 CA GLU C 89 -4.942 -14.690 4.047 1.00 -0.04 C +ATOM 748 C GLU C 89 -5.796 -13.544 4.581 1.00 -0.04 C +ATOM 749 O GLU C 89 -7.024 -13.645 4.624 1.00 -0.04 O +ATOM 750 CB GLU C 89 -4.479 -15.584 5.201 1.00 -0.04 C +ATOM 751 CG GLU C 89 -4.069 -16.984 4.768 1.00 -0.04 C +ATOM 752 CD GLU C 89 -5.184 -17.747 4.070 1.00 0.15 C +ATOM 753 OE1 GLU C 89 -6.305 -17.822 4.621 1.00 -0.22 O +ATOM 754 OE2 GLU C 89 -4.933 -18.274 2.963 1.00 -0.22 O +ATOM 755 N HIS C 90 -5.162 -12.440 4.934 1.00 0.36 N +ATOM 756 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.36 C +ATOM 757 C HIS C 90 -6.663 -10.538 4.499 1.00 0.36 C +ATOM 758 O HIS C 90 -7.384 -9.598 4.843 1.00 0.36 O +ATOM 759 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.36 C +ATOM 760 CG HIS C 90 -3.860 -9.733 5.167 1.00 0.36 C +ATOM 761 ND1 HIS C 90 -2.854 -10.450 4.557 1.00 -0.36 N +ATOM 762 CD2 HIS C 90 -3.779 -8.473 4.679 1.00 -0.36 C +ATOM 763 CE1 HIS C 90 -2.191 -9.654 3.734 1.00 -0.36 C +ATOM 764 NE2 HIS C 90 -2.733 -8.449 3.789 1.00 -0.36 N +ATOM 765 N LEU C 91 -6.639 -11.008 3.223 1.00 1.02 N +ATOM 766 CA LEU C 91 -7.338 -10.295 2.160 1.00 1.02 C +ATOM 767 C LEU C 91 -8.592 -11.050 1.733 1.00 1.02 C +ATOM 768 O LEU C 91 -9.426 -10.513 1.001 1.00 1.02 O +ATOM 769 CB LEU C 91 -6.416 -10.091 0.955 1.00 1.02 C +ATOM 770 CG LEU C 91 -5.215 -9.167 1.169 1.00 1.02 C +ATOM 771 CD1 LEU C 91 -4.404 -9.046 -0.117 1.00 0.91 C +ATOM 772 CD2 LEU C 91 -5.675 -7.795 1.650 1.00 0.91 C +ATOM 773 N HIS C 92 -8.717 -12.295 2.032 1.00 0.45 N +ATOM 774 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.45 C +ATOM 775 C HIS C 92 -10.547 -13.405 3.250 1.00 0.45 C +ATOM 776 O HIS C 92 -10.434 -14.538 3.722 1.00 0.45 O +ATOM 777 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.45 C +ATOM 778 CG HIS C 92 -8.516 -15.142 1.615 1.00 0.45 C +ATOM 779 ND1 HIS C 92 -8.609 -15.987 2.699 1.00 -0.12 N +ATOM 780 CD2 HIS C 92 -7.233 -15.214 1.187 1.00 -0.12 C +ATOM 781 CE1 HIS C 92 -7.430 -16.545 2.917 1.00 -0.12 C +ATOM 782 NE2 HIS C 92 -6.578 -16.093 2.014 1.00 -0.12 N +ATOM 783 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.43 N +ATOM 784 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.43 C +ATOM 785 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.43 C +ATOM 786 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.43 O +ATOM 787 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.43 C +ATOM 788 CG HIS C 93 -10.925 -10.560 6.381 1.00 -0.43 C +ATOM 789 ND1 HIS C 93 -10.178 -10.973 7.464 1.00 -0.51 N +ATOM 790 CD2 HIS C 93 -10.343 -9.423 5.930 1.00 -0.51 C +ATOM 791 CE1 HIS C 93 -9.186 -10.119 7.658 1.00 -0.51 C +ATOM 792 NE2 HIS C 93 -9.264 -9.170 6.741 1.00 -0.51 N +ATOM 793 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 794 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 795 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 796 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 797 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 798 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 799 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 800 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 801 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 802 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 803 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 804 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 805 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 806 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 807 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 808 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 809 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 810 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 811 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 812 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 813 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 814 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 815 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 816 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 817 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 818 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 819 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 820 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 821 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 822 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 823 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 824 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 825 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 826 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 827 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 828 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 829 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 830 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 831 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 832 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 833 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 834 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 835 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 836 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 837 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 838 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 839 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 840 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 841 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 842 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 843 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 844 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 845 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 846 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 847 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 848 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 849 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 850 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 851 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 852 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 853 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 854 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 855 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 856 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 857 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 858 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 859 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 860 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 861 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 862 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 863 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 864 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 865 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 866 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 867 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 868 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 869 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 870 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 871 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 872 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 873 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 874 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 875 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 876 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 877 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 878 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 879 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 880 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 881 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 882 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 883 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 884 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 885 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 886 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 887 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 888 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 889 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 890 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 891 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 892 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 893 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 894 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 895 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 896 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 897 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 898 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 899 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 900 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 901 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 902 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 903 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 904 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 905 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 906 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 907 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 908 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 909 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 910 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 911 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 912 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 913 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 914 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 915 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 916 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 917 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 918 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 919 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 920 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 921 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 922 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 923 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 924 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 925 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 926 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 927 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 928 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 929 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 930 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 931 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 932 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 933 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 934 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 935 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 936 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 937 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 938 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 939 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 940 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 941 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 942 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 943 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 944 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 945 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 946 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 947 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 948 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 949 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 950 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 951 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 952 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 953 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 954 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 955 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 956 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 957 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 958 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 959 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 960 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 961 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 962 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 963 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 964 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 965 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 966 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 967 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 968 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 969 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 970 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 971 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 972 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 973 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 974 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 975 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 976 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 977 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 978 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 979 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 980 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 981 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 982 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 983 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 984 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 985 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 986 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 987 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 988 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 989 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 990 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 991 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 992 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 993 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 994 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 995 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 996 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 997 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 998 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 999 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1000 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1001 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1002 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1003 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1004 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1005 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1006 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1007 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1008 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1009 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1010 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1011 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1012 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1013 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1014 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1015 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1016 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1017 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1018 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1019 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1020 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1021 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1022 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1023 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1024 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1025 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1026 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1027 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1028 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1029 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1030 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1031 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1032 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1033 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1034 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1035 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1036 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1037 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1038 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1039 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1040 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1041 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1042 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1043 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1044 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1045 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1046 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1047 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1048 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1049 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1050 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1051 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1052 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1053 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1054 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1055 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1056 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1057 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1058 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1059 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1060 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1061 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1062 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1063 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1064 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1065 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1066 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1067 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1068 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1069 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1070 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1071 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1072 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1073 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1074 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1075 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1076 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1077 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1078 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1079 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1080 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1081 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1082 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1083 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1084 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1085 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1086 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1087 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1088 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1089 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1090 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1091 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1092 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1093 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1094 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1095 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1096 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1097 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1098 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1099 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1100 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1101 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1102 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1103 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1104 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1105 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1106 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1107 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1108 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1109 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1110 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1111 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1112 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1113 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1114 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1115 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1116 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1117 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1118 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1119 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1120 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1121 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1122 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1123 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1124 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1125 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1126 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1127 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1128 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1129 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1130 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1131 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1132 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1133 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1134 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1135 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1136 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1137 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1138 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1139 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1140 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1141 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1142 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1143 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1144 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1145 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1146 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1147 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1148 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1149 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1150 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1151 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1152 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1153 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1154 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1155 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1156 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1157 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1158 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1159 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1160 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1161 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1162 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1163 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1164 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1165 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1166 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1167 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1168 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1169 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1170 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1171 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1172 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1173 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1174 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1175 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1176 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1177 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1178 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1179 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1180 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1181 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1182 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1183 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1184 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1185 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1186 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1187 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1188 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1189 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1190 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1191 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1192 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1193 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1194 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1195 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1196 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1197 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1198 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_fixed_residues_full_repack/seqs/1BC8.fa b/outputs/sc_fixed_residues_full_repack/seqs/1BC8.fa new file mode 100644 index 0000000..daffaf7 --- /dev/null +++ b/outputs/sc_fixed_residues_full_repack/seqs/1BC8.fa @@ -0,0 +1,4 @@ +>1BC8, T=0.1, seed=111, num_res=83, num_ligand_res=36, use_ligand_context=True, ligand_cutoff_distance=8.0, batch_size=1, number_of_batches=1, model_path=./model_params/ligandmpnn_v_32_010_25.pt +MDSAITLWQFLLQLLQKPQNKHMICWTSNDGQFKLLQAEEVARLWGIRKNKPNMNYDKLSRALRYYYVKNIIKKVNGQKFVYKFVSYPEILNM +>1BC8, id=1, T=0.1, seed=111, overall_confidence=0.4659, ligand_confidence=0.5278, seq_rec=0.5181 +PRSPITLWQFLLQLLSDPAYAHIIRWTSDDGRFQLVQPEEVARLWGEEKGKPKMNWKNMHRALRGYKKKGIIETVKGKPYQYRFVNYPEHLHH \ No newline at end of file diff --git a/outputs/sc_no_context/backbones/1BC8_1.pdb b/outputs/sc_no_context/backbones/1BC8_1.pdb new file mode 100644 index 0000000..3ef9304 --- /dev/null +++ b/outputs/sc_no_context/backbones/1BC8_1.pdb @@ -0,0 +1,782 @@ +REMARK AtomMap (Selection '(backbone) and ...occupancy > 0))') + (Selection '(not protein an...(occupancy > 0)') +ATOM 1 N SER C 1 -14.358 13.416 9.007 1.00 0.11 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 0.11 C +ATOM 3 C SER C 1 -13.362 12.270 7.055 1.00 0.11 C +ATOM 4 O SER C 1 -13.026 12.659 5.930 1.00 0.11 O +ATOM 5 N ARG C 2 -12.633 11.425 7.779 1.00 0.11 N +ATOM 6 CA ARG C 2 -11.368 10.876 7.296 1.00 0.11 C +ATOM 7 C ARG C 2 -11.590 9.499 6.655 1.00 0.11 C +ATOM 8 O ARG C 2 -12.731 9.052 6.492 1.00 0.11 O +ATOM 9 N SER C 3 -10.499 8.834 6.284 1.00 0.72 N +ATOM 10 CA SER C 3 -10.591 7.502 5.691 1.00 0.72 C +ATOM 11 C SER C 3 -10.700 6.479 6.821 1.00 0.72 C +ATOM 12 O SER C 3 -9.978 6.570 7.826 1.00 0.72 O +ATOM 13 N PRO C 4 -11.609 5.518 6.662 1.00 0.18 N +ATOM 14 CA PRO C 4 -11.808 4.473 7.667 1.00 0.18 C +ATOM 15 C PRO C 4 -10.742 3.401 7.494 1.00 0.18 C +ATOM 16 O PRO C 4 -10.769 2.359 8.155 1.00 0.18 O +ATOM 17 N ILE C 5 -9.810 3.666 6.585 1.00 0.57 N +ATOM 18 CA ILE C 5 -8.735 2.739 6.294 1.00 0.57 C +ATOM 19 C ILE C 5 -7.933 2.403 7.549 1.00 0.57 C +ATOM 20 O ILE C 5 -7.698 3.252 8.412 1.00 0.57 O +ATOM 21 N SER C 6 -7.537 1.141 7.630 1.00 0.31 N +ATOM 22 CA SER C 6 -6.743 0.612 8.726 1.00 0.31 C +ATOM 23 C SER C 6 -5.270 0.853 8.347 1.00 0.31 C +ATOM 24 O SER C 6 -4.983 1.093 7.175 1.00 0.31 O +ATOM 25 N LEU C 7 -4.339 0.805 9.302 1.00 0.47 N +ATOM 26 CA LEU C 7 -2.934 1.042 8.934 1.00 0.47 C +ATOM 27 C LEU C 7 -2.346 -0.105 8.111 1.00 0.47 C +ATOM 28 O LEU C 7 -1.597 0.127 7.163 1.00 0.47 O +ATOM 29 N HIS C 8 -2.672 -1.342 8.456 1.00 0.40 N +ATOM 30 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.40 C +ATOM 31 C HIS C 8 -2.766 -2.496 6.303 1.00 0.40 C +ATOM 32 O HIS C 8 -2.176 -3.028 5.373 1.00 0.40 O +ATOM 33 N GLU C 9 -3.956 -1.915 6.159 1.00 0.37 N +ATOM 34 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.37 C +ATOM 35 C GLU C 9 -4.031 -0.811 3.997 1.00 0.37 C +ATOM 36 O GLU C 9 -3.926 -0.942 2.779 1.00 0.37 O +ATOM 37 N PHE C 10 -3.644 0.277 4.654 1.00 0.92 N +ATOM 38 CA PHE C 10 -3.032 1.420 4.001 1.00 0.92 C +ATOM 39 C PHE C 10 -1.670 1.009 3.451 1.00 0.92 C +ATOM 40 O PHE C 10 -1.290 1.417 2.357 1.00 0.92 O +ATOM 41 N ILE C 11 -0.944 0.193 4.211 1.00 0.45 N +ATOM 42 CA ILE C 11 0.369 -0.277 3.776 1.00 0.45 C +ATOM 43 C ILE C 11 0.181 -1.185 2.575 1.00 0.45 C +ATOM 44 O ILE C 11 0.926 -1.104 1.598 1.00 0.45 O +ATOM 45 N ASP C 12 -0.833 -2.043 2.660 1.00 0.30 N +ATOM 46 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.30 C +ATOM 47 C ASP C 12 -1.523 -2.162 0.331 1.00 0.30 C +ATOM 48 O ASP C 12 -1.217 -2.566 -0.785 1.00 0.30 O +ATOM 49 N GLU C 13 -2.155 -1.015 0.517 1.00 0.14 N +ATOM 50 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.14 C +ATOM 51 C GLU C 13 -1.292 0.389 -1.324 1.00 0.14 C +ATOM 52 O GLU C 13 -1.210 0.358 -2.554 1.00 0.14 O +ATOM 53 N LEU C 14 -0.335 0.897 -0.549 1.00 0.91 N +ATOM 54 CA LEU C 14 0.901 1.459 -1.108 1.00 0.91 C +ATOM 55 C LEU C 14 1.700 0.372 -1.809 1.00 0.91 C +ATOM 56 O LEU C 14 2.312 0.602 -2.858 1.00 0.91 O +ATOM 57 N LEU C 15 1.689 -0.816 -1.217 1.00 0.92 N +ATOM 58 CA LEU C 15 2.410 -1.956 -1.759 1.00 0.92 C +ATOM 59 C LEU C 15 1.807 -2.461 -3.092 1.00 0.92 C +ATOM 60 O LEU C 15 2.419 -3.262 -3.791 1.00 0.92 O +ATOM 61 N SER C 16 0.615 -1.991 -3.438 1.00 0.40 N +ATOM 62 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.40 C +ATOM 63 C SER C 16 0.300 -1.509 -5.867 1.00 0.40 C +ATOM 64 O SER C 16 0.163 -1.903 -7.024 1.00 0.40 O +ATOM 65 N ASP C 17 0.766 -0.300 -5.581 1.00 0.30 N +ATOM 66 CA ASP C 17 1.094 0.654 -6.628 1.00 0.30 C +ATOM 67 C ASP C 17 2.595 0.875 -6.823 1.00 0.30 C +ATOM 68 O ASP C 17 3.308 1.257 -5.893 1.00 0.30 O +ATOM 69 N PRO C 18 3.088 0.651 -8.056 1.00 0.52 N +ATOM 70 CA PRO C 18 4.506 0.820 -8.397 1.00 0.52 C +ATOM 71 C PRO C 18 5.018 2.202 -8.032 1.00 0.52 C +ATOM 72 O PRO C 18 6.188 2.374 -7.705 1.00 0.52 O +ATOM 73 N LYS C 19 4.128 3.184 -8.093 1.00 0.27 N +ATOM 74 CA LYS C 19 4.476 4.559 -7.780 1.00 0.27 C +ATOM 75 C LYS C 19 5.068 4.718 -6.385 1.00 0.27 C +ATOM 76 O LYS C 19 5.790 5.683 -6.128 1.00 0.27 O +ATOM 77 N TYR C 20 4.756 3.785 -5.489 1.00 0.60 N +ATOM 78 CA TYR C 20 5.246 3.857 -4.110 1.00 0.60 C +ATOM 79 C TYR C 20 6.346 2.871 -3.777 1.00 0.60 C +ATOM 80 O TYR C 20 6.733 2.745 -2.610 1.00 0.60 O +ATOM 81 N ALA C 21 6.839 2.163 -4.791 1.00 0.17 N +ATOM 82 CA ALA C 21 7.899 1.180 -4.591 1.00 0.17 C +ATOM 83 C ALA C 21 9.150 1.832 -4.004 1.00 0.17 C +ATOM 84 O ALA C 21 9.897 1.197 -3.257 1.00 0.17 O +ATOM 85 N HIS C 22 9.378 3.098 -4.334 1.00 0.20 N +ATOM 86 CA HIS C 22 10.550 3.795 -3.815 1.00 0.20 C +ATOM 87 C HIS C 22 10.450 4.075 -2.319 1.00 0.20 C +ATOM 88 O HIS C 22 11.466 4.326 -1.680 1.00 0.20 O +ATOM 89 N ILE C 23 9.241 4.039 -1.756 1.00 0.48 N +ATOM 90 CA ILE C 23 9.090 4.302 -0.325 1.00 0.48 C +ATOM 91 C ILE C 23 8.722 3.068 0.499 1.00 0.48 C +ATOM 92 O ILE C 23 8.972 3.021 1.713 1.00 0.48 O +ATOM 93 N ILE C 24 8.132 2.075 -0.158 1.00 0.68 N +ATOM 94 CA ILE C 24 7.755 0.821 0.492 1.00 0.68 C +ATOM 95 C ILE C 24 7.678 -0.280 -0.570 1.00 0.68 C +ATOM 96 O ILE C 24 6.964 -0.156 -1.564 1.00 0.68 O +ATOM 97 N ARG C 25 8.434 -1.354 -0.367 1.00 0.19 N +ATOM 98 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.19 C +ATOM 99 C ARG C 25 8.447 -3.820 -0.703 1.00 0.19 C +ATOM 100 O ARG C 25 8.791 -3.980 0.470 1.00 0.19 O +ATOM 101 N TRP C 26 8.031 -4.821 -1.474 1.00 0.87 N +ATOM 102 CA TRP C 26 8.006 -6.191 -0.972 1.00 0.87 C +ATOM 103 C TRP C 26 9.446 -6.677 -1.057 1.00 0.87 C +ATOM 104 O TRP C 26 10.159 -6.364 -2.021 1.00 0.87 O +ATOM 105 N THR C 27 9.876 -7.430 -0.052 1.00 0.63 N +ATOM 106 CA THR C 27 11.232 -7.957 -0.026 1.00 0.63 C +ATOM 107 C THR C 27 11.215 -9.474 -0.020 1.00 0.63 C +ATOM 108 O THR C 27 12.252 -10.122 0.112 1.00 0.63 O +ATOM 109 N SER C 28 10.022 -10.040 -0.159 1.00 0.73 N +ATOM 110 CA SER C 28 9.868 -11.486 -0.203 1.00 0.73 C +ATOM 111 C SER C 28 8.556 -11.828 -0.896 1.00 0.73 C +ATOM 112 O SER C 28 7.742 -10.939 -1.162 1.00 0.73 O +ATOM 113 N ASP C 29 8.365 -13.114 -1.195 1.00 0.25 N +ATOM 114 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.25 C +ATOM 115 C ASP C 29 6.224 -14.245 -0.796 1.00 0.25 C +ATOM 116 O ASP C 29 5.378 -15.085 -1.139 1.00 0.25 O +ATOM 117 N ASP C 30 6.406 -13.875 0.475 1.00 0.36 N +ATOM 118 CA ASP C 30 5.564 -14.422 1.534 1.00 0.36 C +ATOM 119 C ASP C 30 5.128 -13.409 2.596 1.00 0.36 C +ATOM 120 O ASP C 30 4.908 -13.765 3.757 1.00 0.36 O +ATOM 121 N GLY C 31 5.001 -12.145 2.190 1.00 0.93 N +ATOM 122 CA GLY C 31 4.542 -11.109 3.104 1.00 0.93 C +ATOM 123 C GLY C 31 5.525 -10.097 3.664 1.00 0.93 C +ATOM 124 O GLY C 31 5.108 -9.128 4.297 1.00 0.93 O +ATOM 125 N ARG C 32 6.816 -10.309 3.436 1.00 0.73 N +ATOM 126 CA ARG C 32 7.860 -9.414 3.937 1.00 0.73 C +ATOM 127 C ARG C 32 7.968 -8.122 3.119 1.00 0.73 C +ATOM 128 O ARG C 32 7.941 -8.145 1.888 1.00 0.73 O +ATOM 129 N PHE C 33 8.091 -6.992 3.803 1.00 0.92 N +ATOM 130 CA PHE C 33 8.195 -5.713 3.119 1.00 0.92 C +ATOM 131 C PHE C 33 9.123 -4.791 3.883 1.00 0.92 C +ATOM 132 O PHE C 33 9.396 -5.025 5.056 1.00 0.92 O +ATOM 133 N ARG C 34 9.606 -3.748 3.211 1.00 0.45 N +ATOM 134 CA ARG C 34 10.522 -2.791 3.819 1.00 0.45 C +ATOM 135 C ARG C 34 10.136 -1.342 3.532 1.00 0.45 C +ATOM 136 O ARG C 34 9.821 -0.972 2.391 1.00 0.45 O +ATOM 137 N LEU C 35 10.147 -0.527 4.587 1.00 0.67 N +ATOM 138 CA LEU C 35 9.837 0.890 4.475 1.00 0.67 C +ATOM 139 C LEU C 35 11.118 1.607 4.045 1.00 0.67 C +ATOM 140 O LEU C 35 11.896 2.086 4.884 1.00 0.67 O +ATOM 141 N VAL C 36 11.337 1.666 2.731 1.00 0.68 N +ATOM 142 CA VAL C 36 12.523 2.307 2.177 1.00 0.68 C +ATOM 143 C VAL C 36 12.591 3.754 2.608 1.00 0.68 C +ATOM 144 O VAL C 36 13.658 4.253 2.933 1.00 0.68 O +ATOM 145 N LYS C 37 11.441 4.422 2.595 1.00 0.23 N +ATOM 146 CA LYS C 37 11.324 5.820 2.996 1.00 0.23 C +ATOM 147 C LYS C 37 10.264 5.872 4.111 1.00 0.23 C +ATOM 148 O LYS C 37 9.114 6.265 3.882 1.00 0.23 O +ATOM 149 N PRO C 38 10.682 5.474 5.314 1.00 0.91 N +ATOM 150 CA PRO C 38 9.828 5.395 6.496 1.00 0.91 C +ATOM 151 C PRO C 38 9.088 6.667 6.895 1.00 0.91 C +ATOM 152 O PRO C 38 7.893 6.616 7.199 1.00 0.91 O +ATOM 153 N GLU C 39 9.785 7.801 6.900 1.00 0.57 N +ATOM 154 CA GLU C 39 9.163 9.073 7.247 1.00 0.57 C +ATOM 155 C GLU C 39 8.218 9.536 6.129 1.00 0.57 C +ATOM 156 O GLU C 39 7.218 10.212 6.385 1.00 0.57 O +ATOM 157 N GLU C 40 8.537 9.187 4.883 1.00 0.34 N +ATOM 158 CA GLU C 40 7.668 9.576 3.785 1.00 0.34 C +ATOM 159 C GLU C 40 6.354 8.786 3.881 1.00 0.34 C +ATOM 160 O GLU C 40 5.276 9.342 3.668 1.00 0.34 O +ATOM 161 N VAL C 41 6.441 7.498 4.213 1.00 0.88 N +ATOM 162 CA VAL C 41 5.245 6.659 4.362 1.00 0.88 C +ATOM 163 C VAL C 41 4.414 7.203 5.534 1.00 0.88 C +ATOM 164 O VAL C 41 3.185 7.242 5.464 1.00 0.88 O +ATOM 165 N ALA C 42 5.091 7.633 6.602 1.00 0.89 N +ATOM 166 CA ALA C 42 4.412 8.161 7.792 1.00 0.89 C +ATOM 167 C ALA C 42 3.652 9.457 7.514 1.00 0.89 C +ATOM 168 O ALA C 42 2.543 9.671 8.025 1.00 0.89 O +ATOM 169 N LYS C 43 4.250 10.330 6.715 1.00 0.25 N +ATOM 170 CA LYS C 43 3.610 11.592 6.367 1.00 0.25 C +ATOM 171 C LYS C 43 2.358 11.292 5.542 1.00 0.25 C +ATOM 172 O LYS C 43 1.308 11.923 5.724 1.00 0.25 O +ATOM 173 N LEU C 44 2.468 10.309 4.653 1.00 0.54 N +ATOM 174 CA LEU C 44 1.354 9.894 3.790 1.00 0.54 C +ATOM 175 C LEU C 44 0.209 9.334 4.630 1.00 0.54 C +ATOM 176 O LEU C 44 -0.964 9.530 4.322 1.00 0.54 O +ATOM 177 N TRP C 45 0.569 8.623 5.692 1.00 0.92 N +ATOM 178 CA TRP C 45 -0.403 8.025 6.606 1.00 0.92 C +ATOM 179 C TRP C 45 -1.100 9.140 7.400 1.00 0.92 C +ATOM 180 O TRP C 45 -2.317 9.114 7.613 1.00 0.92 O +ATOM 181 N GLY C 46 -0.324 10.133 7.818 1.00 0.93 N +ATOM 182 CA GLY C 46 -0.893 11.245 8.559 1.00 0.93 C +ATOM 183 C GLY C 46 -1.851 12.069 7.706 1.00 0.93 C +ATOM 184 O GLY C 46 -2.833 12.613 8.213 1.00 0.93 O +ATOM 185 N GLU C 47 -1.563 12.179 6.411 1.00 0.27 N +ATOM 186 CA GLU C 47 -2.429 12.931 5.512 1.00 0.27 C +ATOM 187 C GLU C 47 -3.747 12.161 5.392 1.00 0.27 C +ATOM 188 O GLU C 47 -4.834 12.741 5.446 1.00 0.27 O +ATOM 189 N GLU C 48 -3.642 10.844 5.257 1.00 0.26 N +ATOM 190 CA GLU C 48 -4.813 9.987 5.133 1.00 0.26 C +ATOM 191 C GLU C 48 -5.712 10.021 6.381 1.00 0.26 C +ATOM 192 O GLU C 48 -6.934 10.081 6.273 1.00 0.26 O +ATOM 193 N LYS C 49 -5.100 9.988 7.562 1.00 0.55 N +ATOM 194 CA LYS C 49 -5.845 9.991 8.817 1.00 0.55 C +ATOM 195 C LYS C 49 -6.034 11.386 9.389 1.00 0.55 C +ATOM 196 O LYS C 49 -6.663 11.553 10.427 1.00 0.55 O +ATOM 197 N GLY C 50 -5.481 12.387 8.716 1.00 0.60 N +ATOM 198 CA GLY C 50 -5.598 13.761 9.178 1.00 0.60 C +ATOM 199 C GLY C 50 -4.805 14.041 10.468 1.00 0.60 C +ATOM 200 O GLY C 50 -5.278 14.755 11.353 1.00 0.60 O +ATOM 201 N LYS C 51 -3.605 13.471 10.567 1.00 0.52 N +ATOM 202 CA LYS C 51 -2.727 13.671 11.730 1.00 0.52 C +ATOM 203 C LYS C 51 -1.411 14.280 11.218 1.00 0.52 C +ATOM 204 O LYS C 51 -0.425 13.570 11.007 1.00 0.52 O +ATOM 205 N PRO C 52 -1.381 15.610 11.033 1.00 0.82 N +ATOM 206 CA PRO C 52 -0.212 16.345 10.537 1.00 0.82 C +ATOM 207 C PRO C 52 1.104 16.112 11.244 1.00 0.82 C +ATOM 208 O PRO C 52 2.155 16.373 10.672 1.00 0.82 O +ATOM 209 N LYS C 53 1.060 15.627 12.479 1.00 0.33 N +ATOM 210 CA LYS C 53 2.297 15.396 13.219 1.00 0.33 C +ATOM 211 C LYS C 53 2.729 13.937 13.211 1.00 0.33 C +ATOM 212 O LYS C 53 3.606 13.539 13.977 1.00 0.33 O +ATOM 213 N MET C 54 2.114 13.144 12.334 1.00 0.76 N +ATOM 214 CA MET C 54 2.438 11.727 12.221 1.00 0.76 C +ATOM 215 C MET C 54 3.869 11.546 11.720 1.00 0.76 C +ATOM 216 O MET C 54 4.325 12.263 10.824 1.00 0.76 O +ATOM 217 N ASN C 55 4.588 10.605 12.317 1.00 0.75 N +ATOM 218 CA ASN C 55 5.947 10.331 11.880 1.00 0.75 C +ATOM 219 C ASN C 55 6.185 8.840 12.036 1.00 0.75 C +ATOM 220 O ASN C 55 5.294 8.108 12.496 1.00 0.75 O +ATOM 221 N TRP C 56 7.368 8.378 11.644 1.00 0.31 N +ATOM 222 CA TRP C 56 7.657 6.957 11.734 1.00 0.31 C +ATOM 223 C TRP C 56 7.709 6.457 13.178 1.00 0.31 C +ATOM 224 O TRP C 56 7.413 5.294 13.448 1.00 0.31 O +ATOM 225 N LYS C 57 8.089 7.333 14.100 1.00 0.30 N +ATOM 226 CA LYS C 57 8.156 6.952 15.508 1.00 0.30 C +ATOM 227 C LYS C 57 6.808 6.390 15.949 1.00 0.30 C +ATOM 228 O LYS C 57 6.719 5.256 16.418 1.00 0.30 O +ATOM 229 N ASN C 58 5.761 7.191 15.778 1.00 0.70 N +ATOM 230 CA ASN C 58 4.413 6.796 16.162 1.00 0.70 C +ATOM 231 C ASN C 58 3.806 5.728 15.251 1.00 0.70 C +ATOM 232 O ASN C 58 3.042 4.896 15.714 1.00 0.70 O +ATOM 233 N MET C 59 4.131 5.745 13.959 1.00 0.42 N +ATOM 234 CA MET C 59 3.596 4.726 13.054 1.00 0.42 C +ATOM 235 C MET C 59 4.143 3.365 13.478 1.00 0.42 C +ATOM 236 O MET C 59 3.419 2.372 13.518 1.00 0.42 O +ATOM 237 N HIS C 60 5.430 3.329 13.806 1.00 0.34 N +ATOM 238 CA HIS C 60 6.062 2.097 14.238 1.00 0.34 C +ATOM 239 C HIS C 60 5.406 1.599 15.537 1.00 0.34 C +ATOM 240 O HIS C 60 5.298 0.392 15.756 1.00 0.34 O +ATOM 241 N LYS C 61 4.961 2.509 16.402 1.00 0.22 N +ATOM 242 CA LYS C 61 4.311 2.062 17.636 1.00 0.22 C +ATOM 243 C LYS C 61 3.026 1.323 17.282 1.00 0.22 C +ATOM 244 O LYS C 61 2.678 0.328 17.920 1.00 0.22 O +ATOM 245 N ALA C 62 2.321 1.818 16.262 1.00 0.71 N +ATOM 246 CA ALA C 62 1.086 1.187 15.794 1.00 0.71 C +ATOM 247 C ALA C 62 1.404 -0.187 15.209 1.00 0.71 C +ATOM 248 O ALA C 62 0.632 -1.138 15.361 1.00 0.71 O +ATOM 249 N LEU C 63 2.544 -0.301 14.529 1.00 0.58 N +ATOM 250 CA LEU C 63 2.934 -1.583 13.961 1.00 0.58 C +ATOM 251 C LEU C 63 3.232 -2.545 15.106 1.00 0.58 C +ATOM 252 O LEU C 63 2.899 -3.727 15.039 1.00 0.58 O +ATOM 253 N ARG C 64 3.853 -2.034 16.162 1.00 0.75 N +ATOM 254 CA ARG C 64 4.197 -2.873 17.304 1.00 0.75 C +ATOM 255 C ARG C 64 2.961 -3.443 17.983 1.00 0.75 C +ATOM 256 O ARG C 64 3.001 -4.522 18.564 1.00 0.75 O +ATOM 257 N GLY C 65 1.852 -2.726 17.888 1.00 0.33 N +ATOM 258 CA GLY C 65 0.602 -3.202 18.471 1.00 0.33 C +ATOM 259 C GLY C 65 0.064 -4.378 17.654 1.00 0.33 C +ATOM 260 O GLY C 65 -0.732 -5.179 18.144 1.00 0.33 O +ATOM 261 N TYR C 66 0.508 -4.485 16.405 1.00 0.75 N +ATOM 262 CA TYR C 66 0.065 -5.565 15.534 1.00 0.75 C +ATOM 263 C TYR C 66 0.768 -6.874 15.891 1.00 0.75 C +ATOM 264 O TYR C 66 0.320 -7.946 15.492 1.00 0.75 O +ATOM 265 N LYS C 67 1.871 -6.792 16.632 1.00 0.78 N +ATOM 266 CA LYS C 67 2.606 -7.999 17.015 1.00 0.78 C +ATOM 267 C LYS C 67 1.705 -8.898 17.852 1.00 0.78 C +ATOM 268 O LYS C 67 1.666 -10.115 17.673 1.00 0.78 O +ATOM 269 N LYS C 68 1.000 -8.272 18.785 1.00 0.52 N +ATOM 270 CA LYS C 68 0.084 -8.964 19.684 1.00 0.52 C +ATOM 271 C LYS C 68 -1.109 -9.530 18.910 1.00 0.52 C +ATOM 272 O LYS C 68 -1.571 -10.649 19.168 1.00 0.52 O +ATOM 273 N LYS C 69 -1.598 -8.736 17.962 1.00 0.58 N +ATOM 274 CA LYS C 69 -2.733 -9.109 17.137 1.00 0.58 C +ATOM 275 C LYS C 69 -2.364 -10.141 16.087 1.00 0.58 C +ATOM 276 O LYS C 69 -3.232 -10.741 15.458 1.00 0.58 O +ATOM 277 N LYS C 70 -1.071 -10.350 15.899 1.00 0.27 N +ATOM 278 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.27 C +ATOM 279 C LYS C 70 -0.943 -10.912 13.490 1.00 0.27 C +ATOM 280 O LYS C 70 -1.236 -11.763 12.661 1.00 0.27 O +ATOM 281 N ILE C 71 -0.916 -9.615 13.215 1.00 0.72 N +ATOM 282 CA ILE C 71 -1.207 -9.113 11.879 1.00 0.72 C +ATOM 283 C ILE C 71 0.127 -8.886 11.176 1.00 0.72 C +ATOM 284 O ILE C 71 0.306 -9.250 10.014 1.00 0.72 O +ATOM 285 N ILE C 72 1.058 -8.290 11.912 1.00 0.83 N +ATOM 286 CA ILE C 72 2.390 -7.989 11.409 1.00 0.83 C +ATOM 287 C ILE C 72 3.421 -8.258 12.508 1.00 0.83 C +ATOM 288 O ILE C 72 3.170 -8.020 13.692 1.00 0.83 O +ATOM 289 N GLU C 73 4.574 -8.777 12.103 1.00 0.18 N +ATOM 290 CA GLU C 73 5.657 -9.043 13.026 1.00 0.18 C +ATOM 291 C GLU C 73 6.886 -8.323 12.487 1.00 0.18 C +ATOM 292 O GLU C 73 6.925 -7.929 11.320 1.00 0.18 O +ATOM 293 N THR C 74 7.876 -8.120 13.343 1.00 0.61 N +ATOM 294 CA THR C 74 9.099 -7.454 12.934 1.00 0.61 C +ATOM 295 C THR C 74 10.081 -8.490 12.388 1.00 0.61 C +ATOM 296 O THR C 74 10.115 -9.625 12.870 1.00 0.61 O +ATOM 297 N VAL C 75 10.838 -8.128 11.350 1.00 0.87 N +ATOM 298 CA VAL C 75 11.859 -9.038 10.829 1.00 0.87 C +ATOM 299 C VAL C 75 13.081 -8.613 11.652 1.00 0.87 C +ATOM 300 O VAL C 75 13.637 -7.535 11.449 1.00 0.87 O +ATOM 301 N LYS C 76 13.467 -9.452 12.608 1.00 0.38 N +ATOM 302 CA LYS C 76 14.576 -9.143 13.503 1.00 0.38 C +ATOM 303 C LYS C 76 15.916 -8.827 12.830 1.00 0.38 C +ATOM 304 O LYS C 76 16.351 -9.525 11.908 1.00 0.38 O +ATOM 305 N GLY C 77 16.560 -7.762 13.306 1.00 0.30 N +ATOM 306 CA GLY C 77 17.860 -7.362 12.789 1.00 0.30 C +ATOM 307 C GLY C 77 17.910 -6.851 11.361 1.00 0.30 C +ATOM 308 O GLY C 77 18.944 -6.946 10.703 1.00 0.30 O +ATOM 309 N LYS C 78 16.796 -6.310 10.882 1.00 0.49 N +ATOM 310 CA LYS C 78 16.718 -5.771 9.526 1.00 0.49 C +ATOM 311 C LYS C 78 15.926 -4.480 9.563 1.00 0.49 C +ATOM 312 O LYS C 78 14.704 -4.496 9.476 1.00 0.49 O +ATOM 313 N PRO C 79 16.639 -3.367 9.695 1.00 0.27 N +ATOM 314 CA PRO C 79 16.029 -2.045 9.769 1.00 0.27 C +ATOM 315 C PRO C 79 14.916 -1.814 8.754 1.00 0.27 C +ATOM 316 O PRO C 79 15.066 -2.109 7.569 1.00 0.27 O +ATOM 317 N TYR C 80 13.795 -1.295 9.254 1.00 0.83 N +ATOM 318 CA TYR C 80 12.615 -0.972 8.454 1.00 0.83 C +ATOM 319 C TYR C 80 11.898 -2.143 7.774 1.00 0.83 C +ATOM 320 O TYR C 80 10.962 -1.936 6.998 1.00 0.83 O +ATOM 321 N GLU C 81 12.325 -3.367 8.079 1.00 0.41 N +ATOM 322 CA GLU C 81 11.723 -4.553 7.489 1.00 0.41 C +ATOM 323 C GLU C 81 10.730 -5.217 8.435 1.00 0.41 C +ATOM 324 O GLU C 81 11.028 -5.455 9.611 1.00 0.41 O +ATOM 325 N TYR C 82 9.552 -5.515 7.899 1.00 0.59 N +ATOM 326 CA TYR C 82 8.475 -6.140 8.649 1.00 0.59 C +ATOM 327 C TYR C 82 7.896 -7.264 7.810 1.00 0.59 C +ATOM 328 O TYR C 82 8.253 -7.438 6.647 1.00 0.59 O +ATOM 329 N LYS C 83 6.977 -8.016 8.397 1.00 0.42 N +ATOM 330 CA LYS C 83 6.372 -9.119 7.685 1.00 0.42 C +ATOM 331 C LYS C 83 4.920 -9.292 8.044 1.00 0.42 C +ATOM 332 O LYS C 83 4.553 -9.245 9.214 1.00 0.42 O +ATOM 333 N PHE C 84 4.089 -9.482 7.030 1.00 0.90 N +ATOM 334 CA PHE C 84 2.678 -9.712 7.264 1.00 0.90 C +ATOM 335 C PHE C 84 2.607 -11.164 7.727 1.00 0.90 C +ATOM 336 O PHE C 84 3.049 -12.067 7.017 1.00 0.90 O +ATOM 337 N VAL C 85 2.071 -11.388 8.925 1.00 0.74 N +ATOM 338 CA VAL C 85 1.985 -12.740 9.467 1.00 0.74 C +ATOM 339 C VAL C 85 1.360 -13.705 8.479 1.00 0.74 C +ATOM 340 O VAL C 85 1.939 -14.754 8.183 1.00 0.74 O +ATOM 341 N ASN C 86 0.183 -13.359 7.967 1.00 0.31 N +ATOM 342 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.31 C +ATOM 343 C ASN C 86 -1.010 -13.449 5.796 1.00 0.31 C +ATOM 344 O ASN C 86 -2.179 -13.051 5.728 1.00 0.31 O +ATOM 345 N TYR C 87 -0.102 -13.221 4.855 1.00 0.71 N +ATOM 346 CA TYR C 87 -0.418 -12.532 3.617 1.00 0.71 C +ATOM 347 C TYR C 87 -0.442 -13.663 2.600 1.00 0.71 C +ATOM 348 O TYR C 87 0.460 -14.490 2.588 1.00 0.71 O +ATOM 349 N PRO C 88 -1.474 -13.726 1.743 1.00 0.91 N +ATOM 350 CA PRO C 88 -2.643 -12.851 1.604 1.00 0.91 C +ATOM 351 C PRO C 88 -3.914 -13.295 2.337 1.00 0.91 C +ATOM 352 O PRO C 88 -5.005 -12.823 2.027 1.00 0.91 O +ATOM 353 N GLU C 89 -3.787 -14.208 3.290 1.00 0.78 N +ATOM 354 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.78 C +ATOM 355 C GLU C 89 -5.803 -13.534 4.586 1.00 0.78 C +ATOM 356 O GLU C 89 -7.038 -13.619 4.636 1.00 0.78 O +ATOM 357 N HIS C 90 -5.140 -12.452 4.982 1.00 0.30 N +ATOM 358 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.30 C +ATOM 359 C HIS C 90 -6.670 -10.532 4.491 1.00 0.30 C +ATOM 360 O HIS C 90 -7.395 -9.588 4.829 1.00 0.30 O +ATOM 361 N HIS C 91 -6.577 -10.948 3.228 1.00 0.87 N +ATOM 362 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.87 C +ATOM 363 C HIS C 91 -8.600 -11.055 1.730 1.00 0.87 C +ATOM 364 O HIS C 91 -9.434 -10.527 1.002 1.00 0.87 O +ATOM 365 N HIS C 92 -8.733 -12.301 2.167 1.00 0.71 N +ATOM 366 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.71 C +ATOM 367 C HIS C 92 -10.546 -13.404 3.247 1.00 0.71 C +ATOM 368 O HIS C 92 -10.434 -14.541 3.724 1.00 0.71 O +ATOM 369 N HIS C 93 -11.152 -12.402 3.878 1.00 0.46 N +ATOM 370 CA HIS C 93 -11.779 -12.611 5.167 1.00 0.46 C +ATOM 371 C HIS C 93 -13.050 -13.403 4.882 1.00 0.46 C +ATOM 372 O HIS C 93 -13.476 -14.188 5.762 1.00 0.46 O +ATOM 373 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 374 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 375 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 376 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 377 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 378 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 379 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 380 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 381 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 382 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 383 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 384 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 385 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 386 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 387 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 388 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 389 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 390 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 391 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 392 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 393 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 394 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 395 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 396 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 397 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 398 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 399 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 400 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 401 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 402 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 403 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 404 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 405 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 406 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 407 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 408 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 409 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 410 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 411 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 412 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 413 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 414 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 415 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 416 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 417 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 418 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 419 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 420 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 421 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 422 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 423 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 424 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 425 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 426 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 427 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 428 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 429 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 430 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 431 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 432 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 433 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 434 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 435 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 436 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 437 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 438 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 439 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 440 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 441 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 442 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 443 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 444 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 445 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 446 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 447 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 448 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 449 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 450 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 451 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 452 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 453 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 454 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 455 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 456 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 457 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 458 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 459 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 460 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 461 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 462 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 463 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 464 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 465 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 466 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 467 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 468 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 469 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 470 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 471 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 472 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 473 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 474 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 475 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 476 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 477 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 478 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 479 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 480 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 481 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 482 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 483 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 484 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 485 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 486 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 487 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 488 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 489 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 490 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 491 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 492 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 493 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 494 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 495 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 496 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 497 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 498 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 499 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 500 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 501 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 502 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 503 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 504 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 505 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 506 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 507 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 508 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 509 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 510 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 511 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 512 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 513 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 514 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 515 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 516 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 517 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 518 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 519 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 520 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 521 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 522 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 523 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 524 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 525 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 526 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 527 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 528 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 529 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 530 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 531 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 532 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 533 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 534 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 535 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 536 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 537 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 538 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 539 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 540 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 541 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 542 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 543 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 544 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 545 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 546 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 547 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 548 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 549 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 550 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 551 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 552 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 553 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 554 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 555 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 556 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 557 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 558 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 559 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 560 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 561 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 562 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 563 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 564 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 565 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 566 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 567 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 568 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 569 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 570 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 571 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 572 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 573 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 574 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 575 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 576 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +TER +ATOM 577 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 578 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 579 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 580 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 581 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 582 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 583 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 584 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 585 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 586 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 587 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 588 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 589 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 590 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 591 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 592 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 593 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 594 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 595 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 596 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 597 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 598 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 599 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 600 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 601 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 602 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 603 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 604 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 605 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 606 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 607 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 608 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 609 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 610 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 611 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 612 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 613 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 614 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 615 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 616 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 617 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 618 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 619 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 620 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 621 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 622 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 623 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 624 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 625 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 626 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 627 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 628 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 629 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 630 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 631 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 632 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 633 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 634 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 635 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 636 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 637 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 638 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 639 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 640 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 641 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 642 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 643 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 644 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 645 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 646 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 647 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 648 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 649 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 650 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 651 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 652 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 653 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 654 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 655 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 656 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 657 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 658 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 659 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 660 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 661 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 662 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 663 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 664 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 665 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 666 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 667 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 668 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 669 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 670 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 671 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 672 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 673 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 674 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 675 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 676 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 677 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 678 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 679 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 680 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 681 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 682 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 683 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 684 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 685 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 686 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 687 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 688 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 689 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 690 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 691 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 692 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 693 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 694 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 695 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 696 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 697 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 698 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 699 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 700 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 701 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 702 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 703 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 704 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 705 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 706 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 707 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 708 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 709 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 710 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 711 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 712 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 713 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 714 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 715 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 716 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 717 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 718 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 719 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 720 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 721 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 722 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 723 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 724 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 725 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 726 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 727 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 728 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 729 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 730 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 731 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 732 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 733 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 734 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 735 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 736 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 737 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 738 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 739 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 740 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 741 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 742 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 743 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 744 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 745 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 746 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 747 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 748 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 749 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 750 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 751 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 752 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 753 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 754 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 755 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 756 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 757 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 758 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 759 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 760 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 761 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 762 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 763 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 764 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 765 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 766 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 767 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 768 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 769 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 770 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 771 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 772 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 773 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 774 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 775 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 776 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +TER +HETATM 777 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 778 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_no_context/packed/1BC8_packed_1_1.pdb b/outputs/sc_no_context/packed/1BC8_packed_1_1.pdb new file mode 100644 index 0000000..c4496a9 --- /dev/null +++ b/outputs/sc_no_context/packed/1BC8_packed_1_1.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.32 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.32 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.32 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.32 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.32 C +ATOM 6 OG SER C 1 -14.667 14.874 6.546 1.00 -0.32 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.03 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.03 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.03 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.03 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.03 C +ATOM 12 CG ARG C 2 -10.085 12.080 9.151 1.00 -0.03 C +ATOM 13 CD ARG C 2 -9.499 13.126 8.212 1.00 -0.55 C +ATOM 14 NE ARG C 2 -9.235 14.384 8.905 1.00 0.06 N +ATOM 15 CZ ARG C 2 -8.803 15.497 8.318 1.00 0.08 C +ATOM 16 NH1 ARG C 2 -8.576 15.529 7.009 1.00 0.08 N +ATOM 17 NH2 ARG C 2 -8.595 16.586 9.043 1.00 0.08 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.49 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.49 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.49 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.49 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.49 C +ATOM 23 OG SER C 3 -9.458 5.853 4.318 1.00 0.49 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.92 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.92 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.92 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.92 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.92 C +ATOM 29 CG PRO C 4 -13.375 4.046 5.903 1.00 1.92 C +ATOM 30 CD PRO C 4 -12.891 5.407 5.492 1.00 1.93 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.27 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.27 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.27 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.27 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.27 C +ATOM 36 CG1 ILE C 5 -6.986 2.190 4.554 1.00 1.27 C +ATOM 37 CG2 ILE C 5 -6.889 4.393 5.784 1.00 1.27 C +ATOM 38 CD1 ILE C 5 -6.317 2.587 3.245 1.00 0.83 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.18 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.18 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.18 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.18 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.18 C +ATOM 44 OG SER C 6 -6.027 -1.392 9.891 1.00 0.18 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.58 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.58 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.58 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.58 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.58 C +ATOM 50 CG LEU C 7 -0.591 1.412 9.997 1.00 1.58 C +ATOM 51 CD1 LEU C 7 -0.292 2.638 9.141 1.00 1.43 C +ATOM 52 CD2 LEU C 7 0.122 1.507 11.342 1.00 1.43 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.91 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.91 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.91 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.91 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.91 C +ATOM 58 CG HIS C 8 -3.764 -4.199 8.492 1.00 0.91 C +ATOM 59 ND1 HIS C 8 -4.646 -3.676 9.412 1.00 0.51 N +ATOM 60 CD2 HIS C 8 -4.467 -5.094 7.758 1.00 0.51 C +ATOM 61 CE1 HIS C 8 -5.833 -4.233 9.241 1.00 0.51 C +ATOM 62 NE2 HIS C 8 -5.751 -5.097 8.244 1.00 0.51 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.85 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.85 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.85 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.85 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.85 C +ATOM 68 CG GLU C 9 -6.914 -2.885 5.512 1.00 0.85 C +ATOM 69 CD GLU C 9 -8.394 -2.616 5.730 1.00 0.84 C +ATOM 70 OE1 GLU C 9 -9.153 -3.576 5.994 1.00 -0.32 O +ATOM 71 OE2 GLU C 9 -8.799 -1.436 5.635 1.00 -0.32 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.104 3.757 4.388 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.774 3.966 4.734 1.00 1.06 C +ATOM 79 CD2 PHE C 10 -2.709 4.635 3.499 1.00 1.06 C +ATOM 80 CE1 PHE C 10 -0.058 5.035 4.201 1.00 1.06 C +ATOM 81 CE2 PHE C 10 -2.000 5.706 2.962 1.00 1.06 C +ATOM 82 CZ PHE C 10 -0.675 5.905 3.315 1.00 1.06 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.66 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.66 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.66 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.66 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.66 C +ATOM 88 CG1 ILE C 11 1.545 -0.045 6.001 1.00 1.66 C +ATOM 89 CG2 ILE C 11 2.334 -1.769 4.335 1.00 1.66 C +ATOM 90 CD1 ILE C 11 2.138 -0.716 7.232 1.00 1.18 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.44 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.44 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.44 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.44 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.44 C +ATOM 96 CG ASP C 12 -2.642 -4.922 0.904 1.00 0.44 C +ATOM 97 OD1 ASP C 12 -3.714 -4.840 0.266 1.00 -0.02 O +ATOM 98 OD2 ASP C 12 -1.810 -5.833 0.705 1.00 -0.02 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.62 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.62 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.62 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.62 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.62 C +ATOM 104 CG GLU C 13 -4.022 1.777 -1.303 1.00 0.62 C +ATOM 105 CD GLU C 13 -4.917 2.913 -0.834 1.00 0.61 C +ATOM 106 OE1 GLU C 13 -5.956 2.642 -0.190 1.00 -0.32 O +ATOM 107 OE2 GLU C 13 -4.578 4.085 -1.115 1.00 -0.32 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.80 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.80 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.80 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.80 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.80 C +ATOM 113 CG LEU C 14 1.137 3.315 0.697 1.00 1.80 C +ATOM 114 CD1 LEU C 14 2.082 3.833 1.776 1.00 1.35 C +ATOM 115 CD2 LEU C 14 0.809 4.415 -0.307 1.00 1.35 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.77 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.77 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.77 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.77 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.77 C +ATOM 121 CG LEU C 15 3.341 -2.895 0.479 1.00 1.77 C +ATOM 122 CD1 LEU C 15 3.082 -3.979 1.520 1.00 1.49 C +ATOM 123 CD2 LEU C 15 4.804 -2.899 0.049 1.00 1.49 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.62 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.62 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.62 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.62 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.62 C +ATOM 129 OG SER C 16 -2.093 -1.137 -4.439 1.00 0.62 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.33 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.33 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.33 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.33 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.33 C +ATOM 135 CG ASP C 17 0.413 2.943 -7.499 1.00 1.33 C +ATOM 136 OD1 ASP C 17 1.398 2.954 -8.268 1.00 0.19 O +ATOM 137 OD2 ASP C 17 -0.572 3.697 -7.657 1.00 0.19 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.08 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.08 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.08 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.08 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.08 C +ATOM 143 CG PRO C 18 3.429 -0.351 -10.190 1.00 2.08 C +ATOM 144 CD PRO C 18 2.233 0.060 -9.380 1.00 2.16 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.35 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.35 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.35 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.35 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.35 C +ATOM 150 CG LYS C 19 3.496 6.918 -7.635 1.00 0.35 C +ATOM 151 CD LYS C 19 2.226 7.747 -7.781 1.00 0.62 C +ATOM 152 CE LYS C 19 2.478 9.217 -7.476 1.00 0.35 C +ATOM 153 NZ LYS C 19 1.244 10.039 -7.653 1.00 0.58 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.87 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.87 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.87 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.87 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.87 C +ATOM 159 CG TYR C 20 2.945 4.653 -3.364 1.00 1.87 C +ATOM 160 CD1 TYR C 20 3.084 5.977 -2.953 1.00 1.09 C +ATOM 161 CD2 TYR C 20 1.751 4.274 -3.966 1.00 1.09 C +ATOM 162 CE1 TYR C 20 2.059 6.899 -3.136 1.00 1.09 C +ATOM 163 CE2 TYR C 20 0.718 5.187 -4.155 1.00 1.09 C +ATOM 164 CZ TYR C 20 0.881 6.495 -3.737 1.00 1.09 C +ATOM 165 OH TYR C 20 -0.137 7.403 -3.921 1.00 1.09 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.74 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.74 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.74 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.74 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.74 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.43 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.43 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.43 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.43 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.43 C +ATOM 176 CG HIS C 22 9.742 6.154 -4.255 1.00 1.43 C +ATOM 177 ND1 HIS C 22 8.398 5.999 -4.517 1.00 1.04 N +ATOM 178 CD2 HIS C 22 9.880 7.375 -3.686 1.00 1.04 C +ATOM 179 CE1 HIS C 22 7.751 7.083 -4.122 1.00 1.04 C +ATOM 180 NE2 HIS C 22 8.627 7.933 -3.614 1.00 1.04 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.46 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.46 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.46 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.46 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.46 C +ATOM 186 CG1 ILE C 23 6.644 4.909 -0.513 1.00 1.46 C +ATOM 187 CG2 ILE C 23 8.411 6.664 -0.927 1.00 1.46 C +ATOM 188 CD1 ILE C 23 5.531 5.924 -0.290 1.00 1.42 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.56 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.56 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.56 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.56 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.56 C +ATOM 194 CG1 ILE C 24 6.072 -0.380 1.947 1.00 1.56 C +ATOM 195 CG2 ILE C 24 5.289 1.345 0.277 1.00 1.56 C +ATOM 196 CD1 ILE C 24 4.828 -0.314 2.821 1.00 1.38 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.84 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.84 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.84 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.84 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.84 C +ATOM 202 CG ARG C 25 11.023 -2.473 -1.477 1.00 0.84 C +ATOM 203 CD ARG C 25 12.224 -2.346 -2.405 1.00 0.68 C +ATOM 204 NE ARG C 25 13.481 -2.535 -1.688 1.00 0.11 N +ATOM 205 CZ ARG C 25 13.985 -3.716 -1.340 1.00 -0.12 C +ATOM 206 NH1 ARG C 25 13.345 -4.841 -1.638 1.00 -0.12 N +ATOM 207 NH2 ARG C 25 15.138 -3.774 -0.689 1.00 -0.12 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.845 -1.592 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.770 -6.309 -2.509 1.00 1.60 C +ATOM 215 CD2 TRP C 26 4.858 -7.090 -0.413 1.00 1.60 C +ATOM 216 CE2 TRP C 26 3.535 -6.678 -0.687 1.00 1.60 C +ATOM 217 CE3 TRP C 26 5.156 -7.619 0.850 1.00 1.60 C +ATOM 218 NE1 TRP C 26 3.508 -6.206 -1.971 1.00 1.60 N +ATOM 219 CZ2 TRP C 26 2.510 -6.780 0.258 1.00 1.60 C +ATOM 220 CZ3 TRP C 26 4.136 -7.719 1.789 1.00 1.60 C +ATOM 221 CH2 TRP C 26 2.830 -7.301 1.485 1.00 1.60 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.64 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.64 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.64 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.64 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.64 C +ATOM 227 OG1 THR C 27 11.286 -7.779 2.391 1.00 1.64 O +ATOM 228 CG2 THR C 27 12.196 -5.932 1.141 1.00 1.64 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.29 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.29 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.29 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.29 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.29 C +ATOM 234 OG SER C 28 9.595 -13.484 1.146 1.00 0.29 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.47 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.47 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.47 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.47 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.47 C +ATOM 240 CG ASP C 29 8.240 -15.778 -2.496 1.00 0.47 C +ATOM 241 OD1 ASP C 29 9.078 -15.641 -1.578 1.00 -0.43 O +ATOM 242 OD2 ASP C 29 8.025 -16.876 -3.052 1.00 -0.43 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.12 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.12 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.12 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.12 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.12 C +ATOM 248 CG ASP C 30 7.528 -15.143 2.978 1.00 1.12 C +ATOM 249 OD1 ASP C 30 7.949 -13.974 2.842 1.00 -0.23 O +ATOM 250 OD2 ASP C 30 8.075 -15.971 3.739 1.00 -0.23 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.46 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.46 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.46 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.46 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.79 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.79 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.79 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.79 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.79 C +ATOM 260 CG ARG C 32 9.310 -11.231 5.003 1.00 0.79 C +ATOM 261 CD ARG C 32 10.680 -11.893 4.997 1.00 0.62 C +ATOM 262 NE ARG C 32 10.760 -12.975 5.974 1.00 -0.20 N +ATOM 263 CZ ARG C 32 11.889 -13.555 6.373 1.00 -0.70 C +ATOM 264 NH1 ARG C 32 13.061 -13.165 5.884 1.00 -0.70 N +ATOM 265 NH2 ARG C 32 11.846 -14.532 7.267 1.00 -0.70 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.95 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.95 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.95 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.95 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.95 C +ATOM 271 CG PHE C 33 6.157 -4.717 4.270 1.00 1.95 C +ATOM 272 CD1 PHE C 33 5.402 -5.663 4.952 1.00 1.52 C +ATOM 273 CD2 PHE C 33 6.290 -3.447 4.816 1.00 1.52 C +ATOM 274 CE1 PHE C 33 4.789 -5.348 6.163 1.00 1.52 C +ATOM 275 CE2 PHE C 33 5.680 -3.125 6.025 1.00 1.52 C +ATOM 276 CZ PHE C 33 4.929 -4.076 6.696 1.00 1.52 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.87 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.87 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.87 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.87 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.87 C +ATOM 282 CG ARG C 34 12.995 -2.158 3.963 1.00 0.87 C +ATOM 283 CD ARG C 34 14.402 -2.530 3.517 1.00 0.64 C +ATOM 284 NE ARG C 34 15.405 -1.644 4.102 1.00 -0.11 N +ATOM 285 CZ ARG C 34 15.978 -1.826 5.289 1.00 -0.33 C +ATOM 286 NH1 ARG C 34 15.656 -2.870 6.044 1.00 -0.33 N +ATOM 287 NH2 ARG C 34 16.878 -0.957 5.725 1.00 -0.33 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.80 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.80 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.80 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.80 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.80 C +ATOM 293 CG LEU C 35 7.989 0.941 6.302 1.00 0.80 C +ATOM 294 CD1 LEU C 35 7.729 1.427 7.724 1.00 0.13 C +ATOM 295 CD2 LEU C 35 6.854 1.359 5.373 1.00 0.13 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.41 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.41 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.41 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.41 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.41 C +ATOM 301 CG1 VAL C 36 13.833 2.802 0.073 1.00 1.41 C +ATOM 302 CG2 VAL C 36 12.381 0.756 0.192 1.00 1.41 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.06 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.06 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.06 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.06 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.06 C +ATOM 308 CG LYS C 37 11.984 6.894 0.769 1.00 1.06 C +ATOM 309 CD LYS C 37 13.175 7.697 1.278 1.00 0.76 C +ATOM 310 CE LYS C 37 14.230 7.878 0.195 1.00 0.64 C +ATOM 311 NZ LYS C 37 15.400 8.665 0.689 1.00 0.14 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.03 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.03 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.03 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.03 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.03 C +ATOM 317 CG PRO C 38 12.121 5.641 7.152 1.00 2.03 C +ATOM 318 CD PRO C 38 12.276 5.475 5.668 1.00 2.09 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.02 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.02 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.02 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.02 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.02 C +ATOM 324 CG GLU C 39 11.010 9.921 8.800 1.00 1.02 C +ATOM 325 CD GLU C 39 10.160 10.047 10.054 1.00 1.18 C +ATOM 326 OE1 GLU C 39 10.632 9.662 11.148 1.00 0.19 O +ATOM 327 OE2 GLU C 39 9.013 10.534 9.941 1.00 0.19 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.18 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.18 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.18 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.18 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.18 C +ATOM 333 CG GLU C 40 9.436 10.324 2.095 1.00 -0.18 C +ATOM 334 CD GLU C 40 10.109 10.049 0.760 1.00 0.43 C +ATOM 335 OE1 GLU C 40 9.402 9.969 -0.271 1.00 0.05 O +ATOM 336 OE2 GLU C 40 11.352 9.910 0.744 1.00 0.05 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.77 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.77 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.77 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.77 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.77 C +ATOM 342 CG1 VAL C 41 4.350 4.378 4.984 1.00 1.77 C +ATOM 343 CG2 VAL C 41 6.258 4.575 3.362 1.00 1.77 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.18 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.18 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.18 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.18 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.18 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.53 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.53 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.53 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.53 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.53 C +ATOM 354 CG LYS C 43 3.929 13.846 5.199 1.00 0.53 C +ATOM 355 CD LYS C 43 4.909 14.713 4.419 1.00 0.35 C +ATOM 356 CE LYS C 43 4.310 16.072 4.084 1.00 0.35 C +ATOM 357 NZ LYS C 43 5.290 16.950 3.375 1.00 0.23 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.02 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.02 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.02 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.02 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.02 C +ATOM 363 CG LEU C 44 2.575 9.374 1.554 1.00 0.02 C +ATOM 364 CD1 LEU C 44 2.948 8.224 0.625 1.00 0.38 C +ATOM 365 CD2 LEU C 44 1.741 10.416 0.816 1.00 0.38 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.74 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.74 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.74 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.74 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.74 C +ATOM 371 CG TRP C 45 -0.639 6.546 8.659 1.00 1.74 C +ATOM 372 CD1 TRP C 45 -0.463 6.703 10.006 1.00 1.26 C +ATOM 373 CD2 TRP C 45 -1.857 5.814 8.496 1.00 1.26 C +ATOM 374 CE2 TRP C 45 -2.368 5.560 9.788 1.00 1.26 C +ATOM 375 CE3 TRP C 45 -2.567 5.349 7.381 1.00 1.26 C +ATOM 376 NE1 TRP C 45 -1.500 6.112 10.690 1.00 1.26 N +ATOM 377 CZ2 TRP C 45 -3.559 4.860 9.995 1.00 1.26 C +ATOM 378 CZ3 TRP C 45 -3.752 4.652 7.589 1.00 1.26 C +ATOM 379 CH2 TRP C 45 -4.234 4.416 8.887 1.00 1.26 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.62 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.62 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.62 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.62 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.87 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.87 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.87 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.87 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.87 C +ATOM 389 CG GLU C 47 -0.624 14.085 4.115 1.00 0.87 C +ATOM 390 CD GLU C 47 0.048 14.191 2.755 1.00 0.85 C +ATOM 391 OE1 GLU C 47 1.046 14.936 2.628 1.00 -0.12 O +ATOM 392 OE2 GLU C 47 -0.428 13.525 1.810 1.00 -0.12 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.01 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.01 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.01 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.01 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.01 C +ATOM 398 CG GLU C 48 -5.519 7.616 4.483 1.00 1.01 C +ATOM 399 CD GLU C 48 -6.105 7.887 3.106 1.00 1.08 C +ATOM 400 OE1 GLU C 48 -7.171 7.318 2.778 1.00 0.23 O +ATOM 401 OE2 GLU C 48 -5.494 8.673 2.350 1.00 0.23 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.14 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.14 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.14 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.14 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.14 C +ATOM 407 CG LYS C 49 -5.020 7.642 9.409 1.00 1.14 C +ATOM 408 CD LYS C 49 -6.381 7.047 9.075 1.00 0.84 C +ATOM 409 CE LYS C 49 -7.185 6.748 10.333 1.00 0.05 C +ATOM 410 NZ LYS C 49 -8.513 6.144 10.011 1.00 0.67 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.13 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.13 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.13 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.13 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 0.65 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 0.65 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 0.65 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 0.65 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 0.65 C +ATOM 420 CG LYS C 51 -3.669 11.762 13.151 1.00 0.65 C +ATOM 421 CD LYS C 51 -3.321 10.479 13.894 1.00 0.07 C +ATOM 422 CE LYS C 51 -4.536 9.897 14.604 1.00 0.39 C +ATOM 423 NZ LYS C 51 -4.185 8.677 15.392 1.00 0.19 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.72 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.72 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.72 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.72 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.72 C +ATOM 429 CG PRO C 52 -1.570 17.761 11.915 1.00 1.72 C +ATOM 430 CD PRO C 52 -2.466 16.561 11.812 1.00 1.86 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.64 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.64 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.64 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.64 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.64 C +ATOM 436 CG LYS C 53 1.930 17.389 14.782 1.00 0.64 C +ATOM 437 CD LYS C 53 1.873 17.828 16.239 1.00 0.12 C +ATOM 438 CE LYS C 53 1.678 19.333 16.364 1.00 0.35 C +ATOM 439 NZ LYS C 53 1.481 19.750 17.784 1.00 0.19 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.29 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.29 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.29 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.29 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.29 C +ATOM 445 CG MET C 54 1.759 9.540 11.089 1.00 1.29 C +ATOM 446 SD MET C 54 1.740 8.607 12.669 1.00 1.06 S +ATOM 447 CE MET C 54 -0.004 8.802 13.134 1.00 0.52 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.28 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.28 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.28 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.28 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.28 C +ATOM 453 CG ASN C 55 6.785 11.027 14.169 1.00 1.28 C +ATOM 454 OD1 ASN C 55 6.581 9.938 14.713 1.00 0.21 O +ATOM 455 ND2 ASN C 55 6.837 12.167 14.848 1.00 0.21 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.16 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.16 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.16 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.16 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.16 C +ATOM 461 CG TRP C 56 9.488 5.262 11.251 1.00 1.16 C +ATOM 462 CD1 TRP C 56 10.657 4.897 11.859 1.00 0.48 C +ATOM 463 CD2 TRP C 56 8.840 4.046 10.864 1.00 0.48 C +ATOM 464 CE2 TRP C 56 9.674 2.981 11.270 1.00 0.48 C +ATOM 465 CE3 TRP C 56 7.633 3.754 10.214 1.00 0.48 C +ATOM 466 NE1 TRP C 56 10.775 3.526 11.873 1.00 0.48 N +ATOM 467 CZ2 TRP C 56 9.339 1.643 11.045 1.00 0.48 C +ATOM 468 CZ3 TRP C 56 7.302 2.422 9.992 1.00 0.48 C +ATOM 469 CH2 TRP C 56 8.154 1.385 10.407 1.00 0.48 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.18 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.18 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.18 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.18 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.18 C +ATOM 475 CG LYS C 57 8.670 7.799 17.867 1.00 0.18 C +ATOM 476 CD LYS C 57 9.057 9.020 18.692 1.00 -0.02 C +ATOM 477 CE LYS C 57 9.182 8.681 20.171 1.00 0.24 C +ATOM 478 NZ LYS C 57 9.595 9.867 20.978 1.00 -0.00 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.07 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.07 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.07 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.07 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.07 C +ATOM 484 CG ASN C 58 3.960 9.046 17.238 1.00 1.07 C +ATOM 485 OD1 ASN C 58 4.286 8.690 18.374 1.00 0.13 O +ATOM 486 ND2 ASN C 58 3.980 10.317 16.854 1.00 0.13 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.76 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.76 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.76 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.76 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.76 C +ATOM 492 CG MET C 59 3.368 4.018 10.610 1.00 0.76 C +ATOM 493 SD MET C 59 3.794 4.415 8.870 1.00 0.65 S +ATOM 494 CE MET C 59 5.442 3.663 8.765 1.00 -0.58 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.42 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.42 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.42 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.42 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.42 C +ATOM 500 CG HIS C 60 8.256 1.080 14.988 1.00 1.42 C +ATOM 501 ND1 HIS C 60 8.307 -0.114 14.302 1.00 0.77 N +ATOM 502 CD2 HIS C 60 8.928 0.881 16.147 1.00 0.77 C +ATOM 503 CE1 HIS C 60 8.982 -0.998 15.018 1.00 0.77 C +ATOM 504 NE2 HIS C 60 9.370 -0.419 16.142 1.00 0.77 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 0.62 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 0.62 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 0.62 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 0.62 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 0.62 C +ATOM 510 CG LYS C 61 5.226 3.817 19.258 1.00 0.62 C +ATOM 511 CD LYS C 61 4.845 4.926 20.230 1.00 0.62 C +ATOM 512 CE LYS C 61 6.073 5.531 20.898 1.00 0.51 C +ATOM 513 NZ LYS C 61 5.705 6.627 21.844 1.00 0.51 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 0.64 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 0.64 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 0.64 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 0.64 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 0.64 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.53 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.53 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.53 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.53 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.53 C +ATOM 524 CG LEU C 63 3.942 -0.754 11.712 1.00 1.53 C +ATOM 525 CD1 LEU C 63 5.239 -0.727 10.911 1.00 1.12 C +ATOM 526 CD2 LEU C 63 2.835 -1.445 10.923 1.00 1.12 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 0.60 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 0.60 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 0.60 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 0.60 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 0.60 C +ATOM 532 CG ARG C 64 6.477 -1.879 17.897 1.00 0.60 C +ATOM 533 CD ARG C 64 7.301 -1.245 19.009 1.00 -0.16 C +ATOM 534 NE ARG C 64 7.585 -2.198 20.079 1.00 -0.82 N +ATOM 535 CZ ARG C 64 8.288 -1.921 21.174 1.00 -0.51 C +ATOM 536 NH1 ARG C 64 8.793 -0.708 21.366 1.00 -0.51 N +ATOM 537 NH2 ARG C 64 8.487 -2.864 22.083 1.00 -0.51 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.11 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.11 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.11 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.11 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.82 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.82 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.82 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.82 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.82 C +ATOM 547 CG TYR C 66 -0.655 -4.221 13.494 1.00 1.82 C +ATOM 548 CD1 TYR C 66 -1.991 -4.226 13.889 1.00 0.55 C +ATOM 549 CD2 TYR C 66 -0.250 -3.276 12.558 1.00 0.55 C +ATOM 550 CE1 TYR C 66 -2.900 -3.313 13.364 1.00 0.55 C +ATOM 551 CE2 TYR C 66 -1.149 -2.359 12.027 1.00 0.55 C +ATOM 552 CZ TYR C 66 -2.470 -2.384 12.435 1.00 0.55 C +ATOM 553 OH TYR C 66 -3.365 -1.478 11.912 1.00 0.55 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 -0.01 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 -0.01 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 -0.01 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 -0.01 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 -0.01 C +ATOM 559 CG LYS C 67 4.691 -8.870 18.216 1.00 -0.01 C +ATOM 560 CD LYS C 67 5.912 -8.468 19.034 1.00 0.26 C +ATOM 561 CE LYS C 67 6.729 -9.682 19.453 1.00 0.49 C +ATOM 562 NZ LYS C 67 7.950 -9.290 20.220 1.00 0.35 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.21 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.21 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.21 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.21 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.21 C +ATOM 568 CG LYS C 68 0.713 -7.335 21.554 1.00 -0.21 C +ATOM 569 CD LYS C 68 0.164 -6.389 22.615 1.00 0.14 C +ATOM 570 CE LYS C 68 1.282 -5.735 23.415 1.00 0.37 C +ATOM 571 NZ LYS C 68 0.747 -4.811 24.460 1.00 0.34 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.01 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.01 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.01 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.01 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.01 C +ATOM 577 CG LYS C 69 -3.768 -6.789 17.444 1.00 1.01 C +ATOM 578 CD LYS C 69 -4.292 -5.557 16.716 1.00 0.80 C +ATOM 579 CE LYS C 69 -4.754 -4.484 17.693 1.00 0.79 C +ATOM 580 NZ LYS C 69 -5.223 -3.256 16.985 1.00 0.45 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.55 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.55 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.55 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.55 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.55 C +ATOM 586 CG LYS C 70 -0.703 -13.269 16.558 1.00 0.55 C +ATOM 587 CD LYS C 70 -1.273 -14.662 16.793 1.00 -0.08 C +ATOM 588 CE LYS C 70 -0.820 -15.233 18.130 1.00 0.44 C +ATOM 589 NZ LYS C 70 -1.386 -16.594 18.371 1.00 0.32 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.43 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.43 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.43 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.43 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.43 C +ATOM 595 CG1 ILE C 71 -3.388 -8.041 12.574 1.00 1.43 C +ATOM 596 CG2 ILE C 71 -2.213 -7.260 10.480 1.00 1.43 C +ATOM 597 CD1 ILE C 71 -4.222 -6.778 12.743 1.00 1.03 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.55 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.55 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.55 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.55 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.55 C +ATOM 603 CG1 ILE C 72 1.674 -6.331 9.641 1.00 1.55 C +ATOM 604 CG2 ILE C 72 3.962 -6.140 10.692 1.00 1.55 C +ATOM 605 CD1 ILE C 72 1.672 -4.900 9.121 1.00 1.42 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.87 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.87 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.87 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.87 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.87 C +ATOM 611 CG GLU C 73 6.193 -11.259 11.866 1.00 0.87 C +ATOM 612 CD GLU C 73 6.432 -12.751 12.034 1.00 0.83 C +ATOM 613 OE1 GLU C 73 7.284 -13.139 12.864 1.00 -0.23 O +ATOM 614 OE2 GLU C 73 5.762 -13.537 11.328 1.00 -0.23 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.58 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.58 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.58 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.58 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.58 C +ATOM 620 OG1 THR C 74 8.873 -5.639 14.525 1.00 0.58 O +ATOM 621 CG2 THR C 74 11.083 -6.071 13.669 1.00 0.58 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.51 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.51 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.51 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.51 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.51 C +ATOM 627 CG1 VAL C 75 13.440 -9.684 8.965 1.00 1.51 C +ATOM 628 CG2 VAL C 75 10.986 -9.429 8.494 1.00 1.51 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.10 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.10 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.10 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.10 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.10 C +ATOM 634 CG LYS C 76 13.594 -10.466 15.461 1.00 0.10 C +ATOM 635 CD LYS C 76 13.854 -11.597 16.448 1.00 -0.05 C +ATOM 636 CE LYS C 76 12.675 -11.798 17.391 1.00 0.35 C +ATOM 637 NZ LYS C 76 12.911 -12.926 18.341 1.00 0.31 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.55 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.55 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.55 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.55 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.80 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.80 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.80 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.80 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.80 C +ATOM 647 CG LYS C 78 16.912 -7.988 8.264 1.00 0.80 C +ATOM 648 CD LYS C 78 16.339 -8.798 7.108 1.00 -0.25 C +ATOM 649 CE LYS C 78 17.184 -10.031 6.815 1.00 0.63 C +ATOM 650 NZ LYS C 78 16.644 -10.811 5.661 1.00 0.16 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.55 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.55 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.55 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.55 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.55 C +ATOM 656 CG PRO C 79 18.401 -1.841 10.047 1.00 1.55 C +ATOM 657 CD PRO C 79 18.281 -3.293 9.683 1.00 1.56 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.39 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.39 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.39 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.39 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.39 C +ATOM 663 CG TYR C 80 13.833 1.212 7.973 1.00 1.39 C +ATOM 664 CD1 TYR C 80 13.240 2.130 8.836 1.00 1.00 C +ATOM 665 CD2 TYR C 80 15.175 1.386 7.649 1.00 1.00 C +ATOM 666 CE1 TYR C 80 13.963 3.196 9.361 1.00 1.00 C +ATOM 667 CE2 TYR C 80 15.908 2.447 8.168 1.00 1.00 C +ATOM 668 CZ TYR C 80 15.295 3.346 9.022 1.00 1.00 C +ATOM 669 OH TYR C 80 16.016 4.398 9.539 1.00 1.00 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.15 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.15 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.15 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.15 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.15 C +ATOM 675 CG GLU C 81 13.529 -5.186 5.792 1.00 -0.15 C +ATOM 676 CD GLU C 81 14.599 -6.191 5.396 1.00 -0.02 C +ATOM 677 OE1 GLU C 81 15.283 -5.977 4.369 1.00 -0.34 O +ATOM 678 OE2 GLU C 81 14.755 -7.201 6.118 1.00 -0.34 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.73 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.73 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.73 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.73 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.73 C +ATOM 684 CG TYR C 82 7.844 -4.017 9.906 1.00 1.73 C +ATOM 685 CD1 TYR C 82 7.727 -4.111 11.291 1.00 1.43 C +ATOM 686 CD2 TYR C 82 8.404 -2.863 9.369 1.00 1.43 C +ATOM 687 CE1 TYR C 82 8.157 -3.080 12.120 1.00 1.43 C +ATOM 688 CE2 TYR C 82 8.836 -1.826 10.189 1.00 1.43 C +ATOM 689 CZ TYR C 82 8.710 -1.943 11.561 1.00 1.43 C +ATOM 690 OH TYR C 82 9.136 -0.920 12.377 1.00 1.43 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.09 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.09 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.09 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.09 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.09 C +ATOM 696 CG LYS C 83 6.533 -11.646 7.318 1.00 1.09 C +ATOM 697 CD LYS C 83 7.297 -12.909 7.695 1.00 1.04 C +ATOM 698 CE LYS C 83 6.679 -14.148 7.061 1.00 0.94 C +ATOM 699 NZ LYS C 83 7.399 -15.393 7.462 1.00 0.53 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.159 -8.153 5.947 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.066 -7.838 6.745 1.00 0.97 C +ATOM 707 CD2 PHE C 84 1.651 -7.190 5.075 1.00 0.97 C +ATOM 708 CE1 PHE C 84 -0.529 -6.580 6.675 1.00 0.97 C +ATOM 709 CE2 PHE C 84 1.061 -5.931 5.000 1.00 0.97 C +ATOM 710 CZ PHE C 84 -0.029 -5.629 5.800 1.00 0.97 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.61 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.61 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.61 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.61 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.61 C +ATOM 716 CG1 VAL C 85 1.053 -14.161 11.339 1.00 1.61 C +ATOM 717 CG2 VAL C 85 1.857 -11.829 11.817 1.00 1.61 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.45 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.45 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.45 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.45 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.45 C +ATOM 723 CG ASN C 86 -1.132 -16.049 8.637 1.00 0.45 C +ATOM 724 OD1 ASN C 86 -0.409 -16.967 8.241 1.00 0.21 O +ATOM 725 ND2 ASN C 86 -1.515 -15.936 9.903 1.00 0.21 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.24 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.24 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.24 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.24 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.24 C +ATOM 731 CG TYR C 87 0.350 -10.899 1.821 1.00 1.24 C +ATOM 732 CD1 TYR C 87 0.858 -11.520 0.682 1.00 1.03 C +ATOM 733 CD2 TYR C 87 -0.395 -9.736 1.659 1.00 1.03 C +ATOM 734 CE1 TYR C 87 0.629 -10.996 -0.586 1.00 1.03 C +ATOM 735 CE2 TYR C 87 -0.630 -9.202 0.396 1.00 1.03 C +ATOM 736 CZ TYR C 87 -0.115 -9.838 -0.719 1.00 1.03 C +ATOM 737 OH TYR C 87 -0.344 -9.314 -1.971 1.00 1.03 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.07 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.07 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.07 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.07 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.07 C +ATOM 743 CG PRO C 88 -2.738 -14.299 -0.304 1.00 2.07 C +ATOM 744 CD PRO C 88 -1.568 -14.898 0.423 1.00 1.94 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 0.62 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.62 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 0.62 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 0.62 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 0.62 C +ATOM 750 CG GLU C 89 -3.984 -16.953 4.758 1.00 0.62 C +ATOM 751 CD GLU C 89 -2.611 -16.912 4.107 1.00 0.37 C +ATOM 752 OE1 GLU C 89 -2.135 -17.966 3.627 1.00 -0.34 O +ATOM 753 OE2 GLU C 89 -2.005 -15.818 4.078 1.00 -0.34 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.40 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.40 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.40 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.40 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.40 C +ATOM 759 CG HIS C 90 -4.011 -9.561 5.156 1.00 0.40 C +ATOM 760 ND1 HIS C 90 -2.992 -10.117 4.413 1.00 -0.16 N +ATOM 761 CD2 HIS C 90 -4.097 -8.265 4.773 1.00 -0.16 C +ATOM 762 CE1 HIS C 90 -2.484 -9.193 3.615 1.00 -0.16 C +ATOM 763 NE2 HIS C 90 -3.136 -8.061 3.814 1.00 -0.16 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.96 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.96 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.96 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.96 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.96 C +ATOM 769 CG HIS C 91 -5.332 -9.084 1.201 1.00 0.96 C +ATOM 770 ND1 HIS C 91 -4.071 -9.207 0.657 1.00 -0.96 N +ATOM 771 CD2 HIS C 91 -5.321 -7.942 1.929 1.00 -0.96 C +ATOM 772 CE1 HIS C 91 -3.330 -8.182 1.043 1.00 -0.96 C +ATOM 773 NE2 HIS C 91 -4.065 -7.400 1.815 1.00 -0.96 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.18 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.18 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.18 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.18 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.18 C +ATOM 779 CG HIS C 92 -9.029 -14.122 -0.225 1.00 0.18 C +ATOM 780 ND1 HIS C 92 -9.709 -13.605 -1.306 1.00 -0.48 N +ATOM 781 CD2 HIS C 92 -7.759 -14.334 -0.641 1.00 -0.48 C +ATOM 782 CE1 HIS C 92 -8.882 -13.510 -2.334 1.00 -0.48 C +ATOM 783 NE2 HIS C 92 -7.692 -13.946 -1.957 1.00 -0.48 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.36 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.36 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.36 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.36 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.36 C +ATOM 789 CG HIS C 93 -10.924 -10.555 6.374 1.00 -0.36 C +ATOM 790 ND1 HIS C 93 -10.126 -11.004 7.404 1.00 -0.42 N +ATOM 791 CD2 HIS C 93 -10.387 -9.383 5.961 1.00 -0.42 C +ATOM 792 CE1 HIS C 93 -9.148 -10.137 7.604 1.00 -0.42 C +ATOM 793 NE2 HIS C 93 -9.284 -9.144 6.742 1.00 -0.42 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_no_context/packed/1BC8_packed_1_2.pdb b/outputs/sc_no_context/packed/1BC8_packed_1_2.pdb new file mode 100644 index 0000000..ce251fd --- /dev/null +++ b/outputs/sc_no_context/packed/1BC8_packed_1_2.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.32 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.32 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.32 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.32 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.32 C +ATOM 6 OG SER C 1 -14.668 14.875 6.548 1.00 -0.32 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.06 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.06 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.06 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.06 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.06 C +ATOM 12 CG ARG C 2 -10.097 12.077 9.162 1.00 -0.06 C +ATOM 13 CD ARG C 2 -9.385 13.087 8.272 1.00 -0.57 C +ATOM 14 NE ARG C 2 -9.099 14.327 8.988 1.00 0.07 N +ATOM 15 CZ ARG C 2 -8.475 15.378 8.463 1.00 0.09 C +ATOM 16 NH1 ARG C 2 -8.057 15.359 7.203 1.00 0.09 N +ATOM 17 NH2 ARG C 2 -8.266 16.457 9.204 1.00 0.09 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.49 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.49 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.49 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.49 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.49 C +ATOM 23 OG SER C 3 -9.467 5.859 4.304 1.00 0.49 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.88 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.88 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.88 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.88 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.88 C +ATOM 29 CG PRO C 4 -13.367 4.029 5.901 1.00 1.88 C +ATOM 30 CD PRO C 4 -12.864 5.377 5.473 1.00 1.94 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.27 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.27 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.27 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.27 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.27 C +ATOM 36 CG1 ILE C 5 -6.981 2.191 4.559 1.00 1.27 C +ATOM 37 CG2 ILE C 5 -6.894 4.398 5.782 1.00 1.27 C +ATOM 38 CD1 ILE C 5 -6.350 2.572 3.226 1.00 0.79 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.18 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.18 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.18 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.18 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.18 C +ATOM 44 OG SER C 6 -6.010 -1.398 9.869 1.00 0.18 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.65 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.65 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.65 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.65 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.65 C +ATOM 50 CG LEU C 7 -0.588 1.385 10.000 1.00 1.65 C +ATOM 51 CD1 LEU C 7 -0.265 2.612 9.154 1.00 1.46 C +ATOM 52 CD2 LEU C 7 0.125 1.455 11.346 1.00 1.46 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.91 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.91 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.91 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.91 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.91 C +ATOM 58 CG HIS C 8 -3.763 -4.202 8.487 1.00 0.91 C +ATOM 59 ND1 HIS C 8 -4.664 -3.640 9.365 1.00 0.46 N +ATOM 60 CD2 HIS C 8 -4.449 -5.134 7.784 1.00 0.46 C +ATOM 61 CE1 HIS C 8 -5.846 -4.211 9.200 1.00 0.46 C +ATOM 62 NE2 HIS C 8 -5.742 -5.121 8.246 1.00 0.46 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.86 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.86 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.86 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.86 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.86 C +ATOM 68 CG GLU C 9 -6.912 -2.880 5.526 1.00 0.86 C +ATOM 69 CD GLU C 9 -8.390 -2.607 5.754 1.00 0.84 C +ATOM 70 OE1 GLU C 9 -9.147 -3.564 6.038 1.00 -0.32 O +ATOM 71 OE2 GLU C 9 -8.794 -1.428 5.648 1.00 -0.32 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.54 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.54 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.54 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.54 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.54 C +ATOM 77 CG PHE C 10 -2.107 3.758 4.386 1.00 1.54 C +ATOM 78 CD1 PHE C 10 -0.774 3.963 4.720 1.00 1.06 C +ATOM 79 CD2 PHE C 10 -2.720 4.643 3.508 1.00 1.06 C +ATOM 80 CE1 PHE C 10 -0.062 5.034 4.186 1.00 1.06 C +ATOM 81 CE2 PHE C 10 -2.014 5.715 2.970 1.00 1.06 C +ATOM 82 CZ PHE C 10 -0.686 5.910 3.311 1.00 1.06 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.66 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.66 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.66 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.66 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.66 C +ATOM 88 CG1 ILE C 11 1.558 -0.042 5.994 1.00 1.66 C +ATOM 89 CG2 ILE C 11 2.325 -1.782 4.332 1.00 1.66 C +ATOM 90 CD1 ILE C 11 2.112 -0.714 7.243 1.00 1.12 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.43 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.43 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.43 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.43 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.43 C +ATOM 96 CG ASP C 12 -2.677 -4.888 0.882 1.00 0.43 C +ATOM 97 OD1 ASP C 12 -3.757 -4.771 0.263 1.00 -0.00 O +ATOM 98 OD2 ASP C 12 -1.863 -5.807 0.646 1.00 -0.00 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.62 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.62 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.62 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.62 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.62 C +ATOM 104 CG GLU C 13 -4.003 1.792 -1.302 1.00 0.62 C +ATOM 105 CD GLU C 13 -4.825 2.982 -0.830 1.00 0.56 C +ATOM 106 OE1 GLU C 13 -5.925 2.775 -0.269 1.00 -0.30 O +ATOM 107 OE2 GLU C 13 -4.365 4.129 -1.024 1.00 -0.30 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.81 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.81 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.81 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.81 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.81 C +ATOM 113 CG LEU C 14 1.142 3.322 0.689 1.00 1.81 C +ATOM 114 CD1 LEU C 14 2.080 3.832 1.778 1.00 1.35 C +ATOM 115 CD2 LEU C 14 0.836 4.424 -0.319 1.00 1.35 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.76 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.76 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.76 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.76 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.76 C +ATOM 121 CG LEU C 15 3.344 -2.897 0.477 1.00 1.76 C +ATOM 122 CD1 LEU C 15 3.082 -3.978 1.520 1.00 1.49 C +ATOM 123 CD2 LEU C 15 4.807 -2.908 0.044 1.00 1.49 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.55 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.55 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.55 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.55 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.55 C +ATOM 129 OG SER C 16 -1.912 -3.388 -3.464 1.00 0.55 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.33 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.33 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.33 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.33 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.33 C +ATOM 135 CG ASP C 17 0.410 2.942 -7.500 1.00 1.33 C +ATOM 136 OD1 ASP C 17 1.414 2.988 -8.242 1.00 0.17 O +ATOM 137 OD2 ASP C 17 -0.597 3.659 -7.686 1.00 0.17 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.08 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.08 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.08 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.08 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.08 C +ATOM 143 CG PRO C 18 3.426 -0.348 -10.191 1.00 2.08 C +ATOM 144 CD PRO C 18 2.226 0.075 -9.392 1.00 2.17 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.35 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.35 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.35 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.35 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.35 C +ATOM 150 CG LYS C 19 3.484 6.910 -7.586 1.00 0.35 C +ATOM 151 CD LYS C 19 2.213 7.737 -7.729 1.00 0.62 C +ATOM 152 CE LYS C 19 2.467 9.209 -7.437 1.00 0.33 C +ATOM 153 NZ LYS C 19 1.216 10.019 -7.541 1.00 0.56 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.87 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.87 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.87 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.87 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.87 C +ATOM 159 CG TYR C 20 2.946 4.654 -3.363 1.00 1.87 C +ATOM 160 CD1 TYR C 20 3.086 5.978 -2.950 1.00 1.08 C +ATOM 161 CD2 TYR C 20 1.751 4.276 -3.965 1.00 1.08 C +ATOM 162 CE1 TYR C 20 2.061 6.900 -3.133 1.00 1.08 C +ATOM 163 CE2 TYR C 20 0.719 5.190 -4.153 1.00 1.08 C +ATOM 164 CZ TYR C 20 0.883 6.498 -3.734 1.00 1.08 C +ATOM 165 OH TYR C 20 -0.135 7.406 -3.917 1.00 1.08 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.74 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.74 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.74 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.74 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.74 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.43 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.43 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.43 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.43 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.43 C +ATOM 176 CG HIS C 22 9.729 6.147 -4.272 1.00 1.43 C +ATOM 177 ND1 HIS C 22 8.391 5.981 -4.557 1.00 1.04 N +ATOM 178 CD2 HIS C 22 9.848 7.368 -3.700 1.00 1.04 C +ATOM 179 CE1 HIS C 22 7.729 7.060 -4.172 1.00 1.04 C +ATOM 180 NE2 HIS C 22 8.590 7.916 -3.649 1.00 1.04 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.46 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.46 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.46 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.46 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.46 C +ATOM 186 CG1 ILE C 23 6.642 4.904 -0.499 1.00 1.46 C +ATOM 187 CG2 ILE C 23 8.403 6.659 -0.938 1.00 1.46 C +ATOM 188 CD1 ILE C 23 5.531 5.924 -0.286 1.00 1.42 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.56 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.56 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.56 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.56 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.56 C +ATOM 194 CG1 ILE C 24 6.067 -0.383 1.938 1.00 1.56 C +ATOM 195 CG2 ILE C 24 5.291 1.355 0.279 1.00 1.56 C +ATOM 196 CD1 ILE C 24 4.828 -0.315 2.820 1.00 1.38 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.84 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.84 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.84 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.84 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.84 C +ATOM 202 CG ARG C 25 11.023 -2.478 -1.478 1.00 0.84 C +ATOM 203 CD ARG C 25 12.224 -2.324 -2.401 1.00 0.67 C +ATOM 204 NE ARG C 25 13.479 -2.587 -1.701 1.00 0.06 N +ATOM 205 CZ ARG C 25 13.938 -3.798 -1.396 1.00 -0.12 C +ATOM 206 NH1 ARG C 25 13.251 -4.886 -1.726 1.00 -0.12 N +ATOM 207 NH2 ARG C 25 15.092 -3.922 -0.757 1.00 -0.12 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.841 -1.597 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.777 -6.292 -2.514 1.00 1.61 C +ATOM 215 CD2 TRP C 26 4.851 -7.095 -0.425 1.00 1.61 C +ATOM 216 CE2 TRP C 26 3.531 -6.675 -0.701 1.00 1.61 C +ATOM 217 CE3 TRP C 26 5.140 -7.638 0.834 1.00 1.61 C +ATOM 218 NE1 TRP C 26 3.513 -6.189 -1.981 1.00 1.61 N +ATOM 219 CZ2 TRP C 26 2.501 -6.781 0.237 1.00 1.61 C +ATOM 220 CZ3 TRP C 26 4.114 -7.743 1.766 1.00 1.61 C +ATOM 221 CH2 TRP C 26 2.811 -7.316 1.460 1.00 1.61 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.64 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.64 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.64 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.64 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.64 C +ATOM 227 OG1 THR C 27 11.276 -7.763 2.390 1.00 1.64 O +ATOM 228 CG2 THR C 27 12.213 -5.935 1.131 1.00 1.64 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.29 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.29 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.29 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.29 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.29 C +ATOM 234 OG SER C 28 9.604 -13.486 1.145 1.00 0.29 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.47 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.47 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.47 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.47 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.47 C +ATOM 240 CG ASP C 29 8.212 -15.793 -2.490 1.00 0.47 C +ATOM 241 OD1 ASP C 29 9.139 -15.653 -1.663 1.00 -0.42 O +ATOM 242 OD2 ASP C 29 7.884 -16.909 -2.949 1.00 -0.42 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.10 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.10 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.10 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.10 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.10 C +ATOM 248 CG ASP C 30 7.548 -15.147 2.947 1.00 1.10 C +ATOM 249 OD1 ASP C 30 7.923 -13.958 2.866 1.00 -0.23 O +ATOM 250 OD2 ASP C 30 8.159 -15.999 3.629 1.00 -0.23 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.53 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.53 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.53 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.53 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.86 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.86 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.86 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.86 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.86 C +ATOM 260 CG ARG C 32 9.339 -11.175 5.054 1.00 0.86 C +ATOM 261 CD ARG C 32 10.696 -11.865 5.021 1.00 0.61 C +ATOM 262 NE ARG C 32 10.774 -12.948 5.998 1.00 -0.24 N +ATOM 263 CZ ARG C 32 11.885 -13.609 6.309 1.00 -0.68 C +ATOM 264 NH1 ARG C 32 13.039 -13.310 5.724 1.00 -0.68 N +ATOM 265 NH2 ARG C 32 11.843 -14.578 7.212 1.00 -0.68 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.95 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.95 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.95 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.95 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.95 C +ATOM 271 CG PHE C 33 6.158 -4.714 4.269 1.00 1.95 C +ATOM 272 CD1 PHE C 33 5.400 -5.657 4.952 1.00 1.52 C +ATOM 273 CD2 PHE C 33 6.296 -3.445 4.816 1.00 1.52 C +ATOM 274 CE1 PHE C 33 4.788 -5.340 6.163 1.00 1.52 C +ATOM 275 CE2 PHE C 33 5.687 -3.120 6.025 1.00 1.52 C +ATOM 276 CZ PHE C 33 4.933 -4.068 6.696 1.00 1.52 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.86 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.86 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.86 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.86 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.86 C +ATOM 282 CG ARG C 34 12.992 -2.144 3.947 1.00 0.86 C +ATOM 283 CD ARG C 34 14.399 -2.506 3.492 1.00 0.64 C +ATOM 284 NE ARG C 34 15.395 -1.587 4.036 1.00 -0.08 N +ATOM 285 CZ ARG C 34 15.888 -1.648 5.270 1.00 -0.39 C +ATOM 286 NH1 ARG C 34 15.485 -2.589 6.116 1.00 -0.39 N +ATOM 287 NH2 ARG C 34 16.791 -0.761 5.661 1.00 -0.39 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.96 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.96 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.96 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.96 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.96 C +ATOM 293 CG LEU C 35 8.046 0.863 6.359 1.00 0.96 C +ATOM 294 CD1 LEU C 35 7.719 1.477 7.717 1.00 0.14 C +ATOM 295 CD2 LEU C 35 6.886 1.052 5.388 1.00 0.14 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.41 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.41 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.41 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.41 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.41 C +ATOM 301 CG1 VAL C 36 13.834 2.800 0.073 1.00 1.41 C +ATOM 302 CG2 VAL C 36 12.379 0.756 0.192 1.00 1.41 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.05 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.05 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.05 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.05 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.05 C +ATOM 308 CG LYS C 37 11.980 6.887 0.765 1.00 1.05 C +ATOM 309 CD LYS C 37 13.148 7.739 1.245 1.00 0.72 C +ATOM 310 CE LYS C 37 14.201 7.910 0.159 1.00 0.64 C +ATOM 311 NZ LYS C 37 15.373 8.699 0.643 1.00 0.12 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.05 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.05 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.05 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.05 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.05 C +ATOM 317 CG PRO C 38 12.124 5.629 7.144 1.00 2.05 C +ATOM 318 CD PRO C 38 12.274 5.453 5.661 1.00 2.09 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.02 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.02 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.02 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.02 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.02 C +ATOM 324 CG GLU C 39 11.006 9.924 8.803 1.00 1.02 C +ATOM 325 CD GLU C 39 10.156 10.070 10.055 1.00 1.18 C +ATOM 326 OE1 GLU C 39 10.608 9.657 11.147 1.00 0.18 O +ATOM 327 OE2 GLU C 39 9.028 10.601 9.942 1.00 0.18 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.15 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.15 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.15 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.15 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.15 C +ATOM 333 CG GLU C 40 9.367 10.382 2.051 1.00 -0.15 C +ATOM 334 CD GLU C 40 10.008 10.133 0.695 1.00 0.44 C +ATOM 335 OE1 GLU C 40 9.273 10.019 -0.312 1.00 0.04 O +ATOM 336 OE2 GLU C 40 11.255 10.052 0.639 1.00 0.04 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.77 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.77 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.77 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.77 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.77 C +ATOM 342 CG1 VAL C 41 4.350 4.378 4.986 1.00 1.77 C +ATOM 343 CG2 VAL C 41 6.256 4.575 3.361 1.00 1.77 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.18 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.18 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.18 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.18 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.18 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.53 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.53 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.53 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.53 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.53 C +ATOM 354 CG LYS C 43 3.902 13.809 5.123 1.00 0.53 C +ATOM 355 CD LYS C 43 4.888 14.685 4.362 1.00 0.35 C +ATOM 356 CE LYS C 43 4.246 15.991 3.912 1.00 0.37 C +ATOM 357 NZ LYS C 43 5.218 16.868 3.194 1.00 0.25 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.15 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.15 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.15 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.15 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.15 C +ATOM 363 CG LEU C 44 2.452 9.382 1.490 1.00 0.15 C +ATOM 364 CD1 LEU C 44 2.796 8.232 0.549 1.00 0.30 C +ATOM 365 CD2 LEU C 44 1.520 10.378 0.807 1.00 0.30 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.74 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.74 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.74 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.74 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.74 C +ATOM 371 CG TRP C 45 -0.641 6.540 8.654 1.00 1.74 C +ATOM 372 CD1 TRP C 45 -0.467 6.684 10.002 1.00 1.28 C +ATOM 373 CD2 TRP C 45 -1.861 5.812 8.483 1.00 1.28 C +ATOM 374 CE2 TRP C 45 -2.375 5.548 9.772 1.00 1.28 C +ATOM 375 CE3 TRP C 45 -2.572 5.358 7.364 1.00 1.28 C +ATOM 376 NE1 TRP C 45 -1.506 6.090 10.680 1.00 1.28 N +ATOM 377 CZ2 TRP C 45 -3.568 4.850 9.972 1.00 1.28 C +ATOM 378 CZ3 TRP C 45 -3.759 4.663 7.565 1.00 1.28 C +ATOM 379 CH2 TRP C 45 -4.243 4.417 8.860 1.00 1.28 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.64 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.64 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.64 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.64 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.87 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.87 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.87 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.87 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.87 C +ATOM 389 CG GLU C 47 -0.632 14.096 4.113 1.00 0.87 C +ATOM 390 CD GLU C 47 0.074 14.162 2.768 1.00 0.83 C +ATOM 391 OE1 GLU C 47 1.100 14.870 2.655 1.00 -0.12 O +ATOM 392 OE2 GLU C 47 -0.404 13.501 1.819 1.00 -0.12 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.01 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.01 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.01 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.01 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.01 C +ATOM 398 CG GLU C 48 -5.522 7.609 4.514 1.00 1.01 C +ATOM 399 CD GLU C 48 -6.132 7.860 3.144 1.00 1.08 C +ATOM 400 OE1 GLU C 48 -7.203 7.287 2.842 1.00 0.23 O +ATOM 401 OE2 GLU C 48 -5.532 8.635 2.365 1.00 0.23 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.14 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.14 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.14 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.14 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.14 C +ATOM 407 CG LYS C 49 -4.990 7.649 9.395 1.00 1.14 C +ATOM 408 CD LYS C 49 -6.341 7.028 9.062 1.00 0.84 C +ATOM 409 CE LYS C 49 -7.155 6.750 10.318 1.00 0.06 C +ATOM 410 NZ LYS C 49 -8.480 6.141 9.997 1.00 0.67 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.14 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.14 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.14 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.14 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 0.69 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 0.69 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 0.69 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 0.69 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 0.69 C +ATOM 420 CG LYS C 51 -3.682 11.722 13.085 1.00 0.69 C +ATOM 421 CD LYS C 51 -3.329 10.466 13.871 1.00 0.07 C +ATOM 422 CE LYS C 51 -4.567 9.814 14.472 1.00 0.40 C +ATOM 423 NZ LYS C 51 -4.213 8.681 15.378 1.00 0.03 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.75 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.75 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.75 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.75 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.75 C +ATOM 429 CG PRO C 52 -1.552 17.765 11.928 1.00 1.75 C +ATOM 430 CD PRO C 52 -2.426 16.546 11.859 1.00 1.83 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.64 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.64 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.64 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.64 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.64 C +ATOM 436 CG LYS C 53 1.935 17.389 14.782 1.00 0.64 C +ATOM 437 CD LYS C 53 1.867 17.827 16.240 1.00 0.12 C +ATOM 438 CE LYS C 53 1.636 19.326 16.364 1.00 0.33 C +ATOM 439 NZ LYS C 53 1.587 19.763 17.792 1.00 0.32 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.31 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.31 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.31 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.31 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.31 C +ATOM 445 CG MET C 54 1.754 9.538 11.096 1.00 1.31 C +ATOM 446 SD MET C 54 1.744 8.615 12.682 1.00 1.06 S +ATOM 447 CE MET C 54 -0.003 8.788 13.141 1.00 0.53 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.28 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.28 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.28 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.28 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.28 C +ATOM 453 CG ASN C 55 6.798 11.010 14.170 1.00 1.28 C +ATOM 454 OD1 ASN C 55 6.563 9.920 14.698 1.00 0.22 O +ATOM 455 ND2 ASN C 55 6.896 12.136 14.865 1.00 0.22 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.15 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.15 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.15 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.15 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.15 C +ATOM 461 CG TRP C 56 9.479 5.257 11.238 1.00 1.15 C +ATOM 462 CD1 TRP C 56 10.634 4.878 11.864 1.00 0.46 C +ATOM 463 CD2 TRP C 56 8.838 4.050 10.816 1.00 0.46 C +ATOM 464 CE2 TRP C 56 9.660 2.975 11.221 1.00 0.46 C +ATOM 465 CE3 TRP C 56 7.645 3.772 10.135 1.00 0.46 C +ATOM 466 NE1 TRP C 56 10.749 3.507 11.858 1.00 0.46 N +ATOM 467 CZ2 TRP C 56 9.327 1.643 10.966 1.00 0.46 C +ATOM 468 CZ3 TRP C 56 7.315 2.445 9.882 1.00 0.46 C +ATOM 469 CH2 TRP C 56 8.155 1.399 10.298 1.00 0.46 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.18 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.18 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.18 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.18 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.18 C +ATOM 475 CG LYS C 57 8.672 7.799 17.867 1.00 0.18 C +ATOM 476 CD LYS C 57 8.981 9.035 18.702 1.00 0.01 C +ATOM 477 CE LYS C 57 9.089 8.698 20.183 1.00 0.24 C +ATOM 478 NZ LYS C 57 9.334 9.916 21.011 1.00 -0.03 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.06 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.06 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.06 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.06 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.06 C +ATOM 484 CG ASN C 58 3.942 9.032 17.260 1.00 1.06 C +ATOM 485 OD1 ASN C 58 4.248 8.660 18.396 1.00 0.13 O +ATOM 486 ND2 ASN C 58 3.968 10.308 16.893 1.00 0.13 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.76 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.76 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.76 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.76 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.76 C +ATOM 492 CG MET C 59 3.374 4.014 10.611 1.00 0.76 C +ATOM 493 SD MET C 59 3.816 4.400 8.872 1.00 0.65 S +ATOM 494 CE MET C 59 5.438 3.594 8.768 1.00 -0.57 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.42 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.42 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.42 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.42 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.42 C +ATOM 500 CG HIS C 60 8.255 1.082 14.995 1.00 1.42 C +ATOM 501 ND1 HIS C 60 8.311 -0.114 14.313 1.00 0.77 N +ATOM 502 CD2 HIS C 60 8.921 0.887 16.158 1.00 0.77 C +ATOM 503 CE1 HIS C 60 8.983 -0.995 15.035 1.00 0.77 C +ATOM 504 NE2 HIS C 60 9.364 -0.412 16.159 1.00 0.77 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 0.61 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 0.61 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 0.61 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 0.61 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 0.61 C +ATOM 510 CG LYS C 61 5.222 3.797 19.282 1.00 0.61 C +ATOM 511 CD LYS C 61 4.835 4.878 20.283 1.00 0.62 C +ATOM 512 CE LYS C 61 6.054 5.436 21.004 1.00 0.47 C +ATOM 513 NZ LYS C 61 5.679 6.491 21.992 1.00 0.51 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 0.58 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 0.58 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 0.58 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 0.58 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 0.58 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.52 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.52 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.52 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.52 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.52 C +ATOM 524 CG LEU C 63 3.943 -0.749 11.715 1.00 1.52 C +ATOM 525 CD1 LEU C 63 5.246 -0.700 10.924 1.00 1.11 C +ATOM 526 CD2 LEU C 63 2.851 -1.448 10.913 1.00 1.11 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 0.59 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 0.59 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 0.59 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 0.59 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 0.59 C +ATOM 532 CG ARG C 64 6.484 -1.903 17.911 1.00 0.59 C +ATOM 533 CD ARG C 64 7.312 -1.302 19.038 1.00 -0.17 C +ATOM 534 NE ARG C 64 7.454 -2.229 20.156 1.00 -0.79 N +ATOM 535 CZ ARG C 64 8.082 -1.952 21.296 1.00 -0.51 C +ATOM 536 NH1 ARG C 64 8.640 -0.763 21.491 1.00 -0.51 N +ATOM 537 NH2 ARG C 64 8.152 -2.871 22.248 1.00 -0.51 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.16 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.16 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.16 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.16 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.82 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.82 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.82 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.82 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.82 C +ATOM 547 CG TYR C 66 -0.659 -4.226 13.493 1.00 1.82 C +ATOM 548 CD1 TYR C 66 -2.000 -4.251 13.869 1.00 0.54 C +ATOM 549 CD2 TYR C 66 -0.251 -3.265 12.573 1.00 0.54 C +ATOM 550 CE1 TYR C 66 -2.912 -3.342 13.342 1.00 0.54 C +ATOM 551 CE2 TYR C 66 -1.155 -2.352 12.040 1.00 0.54 C +ATOM 552 CZ TYR C 66 -2.480 -2.397 12.430 1.00 0.54 C +ATOM 553 OH TYR C 66 -3.379 -1.495 11.905 1.00 0.54 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.01 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.01 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.01 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.01 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.01 C +ATOM 559 CG LYS C 67 4.721 -8.866 18.166 1.00 0.01 C +ATOM 560 CD LYS C 67 5.933 -8.468 18.997 1.00 0.26 C +ATOM 561 CE LYS C 67 6.792 -9.675 19.349 1.00 0.49 C +ATOM 562 NZ LYS C 67 7.995 -9.287 20.144 1.00 0.36 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.20 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.20 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.20 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.20 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.20 C +ATOM 568 CG LYS C 68 0.711 -7.294 21.518 1.00 -0.20 C +ATOM 569 CD LYS C 68 0.161 -6.359 22.588 1.00 0.14 C +ATOM 570 CE LYS C 68 1.279 -5.670 23.359 1.00 0.36 C +ATOM 571 NZ LYS C 68 0.744 -4.734 24.392 1.00 0.35 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.01 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.01 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.01 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.01 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.01 C +ATOM 577 CG LYS C 69 -3.765 -6.787 17.443 1.00 1.01 C +ATOM 578 CD LYS C 69 -4.308 -5.564 16.716 1.00 0.81 C +ATOM 579 CE LYS C 69 -4.798 -4.504 17.693 1.00 0.79 C +ATOM 580 NZ LYS C 69 -5.300 -3.288 16.985 1.00 0.45 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.55 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.55 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.55 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.55 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.55 C +ATOM 586 CG LYS C 70 -0.704 -13.268 16.559 1.00 0.55 C +ATOM 587 CD LYS C 70 -1.270 -14.663 16.792 1.00 -0.08 C +ATOM 588 CE LYS C 70 -0.792 -15.247 18.114 1.00 0.45 C +ATOM 589 NZ LYS C 70 -1.286 -16.642 18.314 1.00 0.26 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.44 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.44 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.44 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.44 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.44 C +ATOM 595 CG1 ILE C 71 -3.394 -8.045 12.559 1.00 1.44 C +ATOM 596 CG2 ILE C 71 -2.198 -7.251 10.482 1.00 1.44 C +ATOM 597 CD1 ILE C 71 -4.275 -6.805 12.627 1.00 1.01 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.54 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.54 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.54 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.54 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.54 C +ATOM 603 CG1 ILE C 72 1.678 -6.332 9.638 1.00 1.54 C +ATOM 604 CG2 ILE C 72 3.962 -6.139 10.697 1.00 1.54 C +ATOM 605 CD1 ILE C 72 1.679 -4.902 9.116 1.00 1.42 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.88 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.88 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.88 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.88 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.88 C +ATOM 611 CG GLU C 73 6.224 -11.252 11.868 1.00 0.88 C +ATOM 612 CD GLU C 73 6.431 -12.750 12.031 1.00 0.84 C +ATOM 613 OE1 GLU C 73 7.290 -13.158 12.846 1.00 -0.25 O +ATOM 614 OE2 GLU C 73 5.730 -13.520 11.338 1.00 -0.25 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.59 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.59 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.59 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.59 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.59 C +ATOM 620 OG1 THR C 74 8.855 -5.668 14.555 1.00 0.59 O +ATOM 621 CG2 THR C 74 11.060 -6.031 13.656 1.00 0.59 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.51 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.51 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.51 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.51 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.51 C +ATOM 627 CG1 VAL C 75 13.443 -9.679 8.966 1.00 1.51 C +ATOM 628 CG2 VAL C 75 10.988 -9.435 8.494 1.00 1.51 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.15 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.15 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.15 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.15 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.15 C +ATOM 634 CG LYS C 76 13.549 -10.527 15.395 1.00 0.15 C +ATOM 635 CD LYS C 76 13.785 -11.687 16.354 1.00 -0.04 C +ATOM 636 CE LYS C 76 12.580 -11.921 17.255 1.00 0.38 C +ATOM 637 NZ LYS C 76 12.811 -13.049 18.206 1.00 0.31 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.55 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.55 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.55 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.55 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.80 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.80 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.80 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.80 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.80 C +ATOM 647 CG LYS C 78 16.907 -7.994 8.272 1.00 0.80 C +ATOM 648 CD LYS C 78 16.335 -8.806 7.118 1.00 -0.24 C +ATOM 649 CE LYS C 78 17.208 -10.011 6.794 1.00 0.62 C +ATOM 650 NZ LYS C 78 16.684 -10.775 5.622 1.00 0.15 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.55 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.55 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.55 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.55 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.55 C +ATOM 656 CG PRO C 79 18.399 -1.835 10.059 1.00 1.55 C +ATOM 657 CD PRO C 79 18.285 -3.289 9.703 1.00 1.56 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.38 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.38 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.38 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.38 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.38 C +ATOM 663 CG TYR C 80 13.845 1.204 7.971 1.00 1.38 C +ATOM 664 CD1 TYR C 80 13.258 2.138 8.822 1.00 0.98 C +ATOM 665 CD2 TYR C 80 15.191 1.357 7.656 1.00 0.98 C +ATOM 666 CE1 TYR C 80 13.993 3.197 9.345 1.00 0.98 C +ATOM 667 CE2 TYR C 80 15.936 2.412 8.173 1.00 0.98 C +ATOM 668 CZ TYR C 80 15.329 3.325 9.016 1.00 0.98 C +ATOM 669 OH TYR C 80 16.062 4.371 9.531 1.00 0.98 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.15 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.15 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.15 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.15 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.15 C +ATOM 675 CG GLU C 81 13.519 -5.194 5.784 1.00 -0.15 C +ATOM 676 CD GLU C 81 14.647 -6.150 5.433 1.00 -0.02 C +ATOM 677 OE1 GLU C 81 15.249 -6.006 4.345 1.00 -0.38 O +ATOM 678 OE2 GLU C 81 14.931 -7.052 6.253 1.00 -0.38 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.73 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.73 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.73 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.73 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.73 C +ATOM 684 CG TYR C 82 7.845 -4.015 9.903 1.00 1.73 C +ATOM 685 CD1 TYR C 82 7.718 -4.100 11.288 1.00 1.43 C +ATOM 686 CD2 TYR C 82 8.415 -2.867 9.364 1.00 1.43 C +ATOM 687 CE1 TYR C 82 8.148 -3.067 12.114 1.00 1.43 C +ATOM 688 CE2 TYR C 82 8.849 -1.828 10.181 1.00 1.43 C +ATOM 689 CZ TYR C 82 8.712 -1.937 11.552 1.00 1.43 C +ATOM 690 OH TYR C 82 9.140 -0.912 12.365 1.00 1.43 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.09 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.09 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.09 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.09 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.09 C +ATOM 696 CG LYS C 83 6.526 -11.648 7.328 1.00 1.09 C +ATOM 697 CD LYS C 83 7.305 -12.907 7.686 1.00 1.03 C +ATOM 698 CE LYS C 83 6.699 -14.144 7.036 1.00 0.91 C +ATOM 699 NZ LYS C 83 7.474 -15.378 7.363 1.00 0.50 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.160 -8.153 5.946 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.090 -7.824 6.769 1.00 0.97 C +ATOM 707 CD2 PHE C 84 1.630 -7.202 5.049 1.00 0.97 C +ATOM 708 CE1 PHE C 84 -0.504 -6.566 6.699 1.00 0.97 C +ATOM 709 CE2 PHE C 84 1.041 -5.943 4.973 1.00 0.97 C +ATOM 710 CZ PHE C 84 -0.026 -5.628 5.798 1.00 0.97 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.58 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.58 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.58 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.58 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.58 C +ATOM 716 CG1 VAL C 85 1.026 -14.164 11.322 1.00 1.58 C +ATOM 717 CG2 VAL C 85 1.875 -11.855 11.828 1.00 1.58 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.45 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.45 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.45 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.45 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.45 C +ATOM 723 CG ASN C 86 -1.132 -16.061 8.623 1.00 0.45 C +ATOM 724 OD1 ASN C 86 -0.411 -16.975 8.215 1.00 0.20 O +ATOM 725 ND2 ASN C 86 -1.513 -15.962 9.891 1.00 0.20 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.25 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.25 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.25 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.25 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.25 C +ATOM 731 CG TYR C 87 0.350 -10.899 1.821 1.00 1.25 C +ATOM 732 CD1 TYR C 87 0.834 -11.535 0.680 1.00 1.04 C +ATOM 733 CD2 TYR C 87 -0.371 -9.721 1.661 1.00 1.04 C +ATOM 734 CE1 TYR C 87 0.605 -11.011 -0.588 1.00 1.04 C +ATOM 735 CE2 TYR C 87 -0.606 -9.187 0.398 1.00 1.04 C +ATOM 736 CZ TYR C 87 -0.115 -9.838 -0.719 1.00 1.04 C +ATOM 737 OH TYR C 87 -0.344 -9.314 -1.971 1.00 1.04 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.07 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.07 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.07 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.07 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.07 C +ATOM 743 CG PRO C 88 -2.736 -14.299 -0.304 1.00 2.07 C +ATOM 744 CD PRO C 88 -1.570 -14.898 0.429 1.00 1.94 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 0.57 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.57 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 0.57 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 0.57 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 0.57 C +ATOM 750 CG GLU C 89 -4.034 -16.971 4.763 1.00 0.57 C +ATOM 751 CD GLU C 89 -2.665 -16.981 4.102 1.00 0.35 C +ATOM 752 OE1 GLU C 89 -2.210 -18.062 3.663 1.00 -0.36 O +ATOM 753 OE2 GLU C 89 -2.042 -15.899 4.022 1.00 -0.36 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.37 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.37 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.37 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.37 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.37 C +ATOM 759 CG HIS C 90 -4.001 -9.572 5.156 1.00 0.37 C +ATOM 760 ND1 HIS C 90 -3.017 -10.152 4.384 1.00 -0.11 N +ATOM 761 CD2 HIS C 90 -4.044 -8.267 4.798 1.00 -0.11 C +ATOM 762 CE1 HIS C 90 -2.489 -9.233 3.593 1.00 -0.11 C +ATOM 763 NE2 HIS C 90 -3.094 -8.081 3.825 1.00 -0.11 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.97 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.97 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.97 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.97 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.97 C +ATOM 769 CG HIS C 91 -5.343 -9.070 1.195 1.00 0.97 C +ATOM 770 ND1 HIS C 91 -4.069 -9.203 0.686 1.00 -0.96 N +ATOM 771 CD2 HIS C 91 -5.355 -7.906 1.886 1.00 -0.96 C +ATOM 772 CE1 HIS C 91 -3.343 -8.162 1.056 1.00 -0.96 C +ATOM 773 NE2 HIS C 91 -4.100 -7.360 1.785 1.00 -0.96 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.20 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.20 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.20 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.20 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.20 C +ATOM 779 CG HIS C 92 -8.936 -14.132 -0.176 1.00 0.20 C +ATOM 780 ND1 HIS C 92 -7.562 -14.038 -0.231 1.00 -0.49 N +ATOM 781 CD2 HIS C 92 -9.377 -13.988 -1.448 1.00 -0.49 C +ATOM 782 CE1 HIS C 92 -7.190 -13.845 -1.486 1.00 -0.49 C +ATOM 783 NE2 HIS C 92 -8.272 -13.811 -2.244 1.00 -0.49 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.37 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.37 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.37 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.37 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.37 C +ATOM 789 CG HIS C 93 -10.923 -10.525 6.320 1.00 -0.37 C +ATOM 790 ND1 HIS C 93 -10.110 -10.917 7.361 1.00 -0.43 N +ATOM 791 CD2 HIS C 93 -10.399 -9.372 5.842 1.00 -0.43 C +ATOM 792 CE1 HIS C 93 -9.135 -10.035 7.506 1.00 -0.43 C +ATOM 793 NE2 HIS C 93 -9.287 -9.088 6.596 1.00 -0.43 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_no_context/packed/1BC8_packed_1_3.pdb b/outputs/sc_no_context/packed/1BC8_packed_1_3.pdb new file mode 100644 index 0000000..6f4b8b6 --- /dev/null +++ b/outputs/sc_no_context/packed/1BC8_packed_1_3.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.32 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.32 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.32 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.32 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.32 C +ATOM 6 OG SER C 1 -14.666 14.874 6.545 1.00 -0.32 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.04 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.04 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.04 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.04 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.04 C +ATOM 12 CG ARG C 2 -10.087 12.080 9.153 1.00 -0.04 C +ATOM 13 CD ARG C 2 -9.361 13.076 8.260 1.00 -0.52 C +ATOM 14 NE ARG C 2 -9.076 14.323 8.964 1.00 0.07 N +ATOM 15 CZ ARG C 2 -8.456 15.371 8.428 1.00 0.10 C +ATOM 16 NH1 ARG C 2 -8.042 15.342 7.167 1.00 0.10 N +ATOM 17 NH2 ARG C 2 -8.247 16.456 9.160 1.00 0.10 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.49 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.49 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.49 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.49 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.49 C +ATOM 23 OG SER C 3 -9.461 5.855 4.314 1.00 0.49 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.92 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.92 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.92 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.92 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.92 C +ATOM 29 CG PRO C 4 -13.376 4.050 5.904 1.00 1.92 C +ATOM 30 CD PRO C 4 -12.889 5.410 5.494 1.00 1.94 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.27 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.27 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.27 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.27 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.27 C +ATOM 36 CG1 ILE C 5 -6.975 2.192 4.565 1.00 1.27 C +ATOM 37 CG2 ILE C 5 -6.900 4.404 5.781 1.00 1.27 C +ATOM 38 CD1 ILE C 5 -6.360 2.564 3.222 1.00 0.75 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.18 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.18 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.18 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.18 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.18 C +ATOM 44 OG SER C 6 -6.011 -1.398 9.871 1.00 0.18 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.65 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.65 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.65 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.65 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.65 C +ATOM 50 CG LEU C 7 -0.588 1.384 10.000 1.00 1.65 C +ATOM 51 CD1 LEU C 7 -0.263 2.626 9.176 1.00 1.44 C +ATOM 52 CD2 LEU C 7 0.127 1.427 11.346 1.00 1.44 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.91 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.91 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.91 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.91 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.91 C +ATOM 58 CG HIS C 8 -3.765 -4.193 8.502 1.00 0.91 C +ATOM 59 ND1 HIS C 8 -4.652 -3.629 9.394 1.00 0.47 N +ATOM 60 CD2 HIS C 8 -4.465 -5.117 7.804 1.00 0.47 C +ATOM 61 CE1 HIS C 8 -5.839 -4.192 9.241 1.00 0.47 C +ATOM 62 NE2 HIS C 8 -5.753 -5.098 8.282 1.00 0.47 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.88 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.88 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.88 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.88 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.88 C +ATOM 68 CG GLU C 9 -6.906 -2.868 5.563 1.00 0.88 C +ATOM 69 CD GLU C 9 -8.386 -2.596 5.780 1.00 0.84 C +ATOM 70 OE1 GLU C 9 -9.130 -3.538 6.134 1.00 -0.34 O +ATOM 71 OE2 GLU C 9 -8.805 -1.432 5.593 1.00 -0.34 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.106 3.757 4.387 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.771 3.958 4.718 1.00 1.07 C +ATOM 79 CD2 PHE C 10 -2.718 4.645 3.512 1.00 1.07 C +ATOM 80 CE1 PHE C 10 -0.057 5.028 4.185 1.00 1.07 C +ATOM 81 CE2 PHE C 10 -2.011 5.717 2.975 1.00 1.07 C +ATOM 82 CZ PHE C 10 -0.681 5.908 3.313 1.00 1.07 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.66 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.66 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.66 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.66 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.66 C +ATOM 88 CG1 ILE C 11 1.566 -0.041 5.989 1.00 1.66 C +ATOM 89 CG2 ILE C 11 2.320 -1.789 4.331 1.00 1.66 C +ATOM 90 CD1 ILE C 11 2.177 -0.709 7.214 1.00 1.18 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.43 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.43 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.43 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.43 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.43 C +ATOM 96 CG ASP C 12 -2.668 -4.897 0.887 1.00 0.43 C +ATOM 97 OD1 ASP C 12 -3.759 -4.806 0.284 1.00 -0.02 O +ATOM 98 OD2 ASP C 12 -1.836 -5.796 0.640 1.00 -0.02 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.63 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.63 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.63 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.63 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.63 C +ATOM 104 CG GLU C 13 -4.023 1.776 -1.303 1.00 0.63 C +ATOM 105 CD GLU C 13 -4.858 2.957 -0.833 1.00 0.58 C +ATOM 106 OE1 GLU C 13 -5.901 2.740 -0.176 1.00 -0.29 O +ATOM 107 OE2 GLU C 13 -4.466 4.109 -1.126 1.00 -0.29 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.80 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.80 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.80 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.80 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.80 C +ATOM 113 CG LEU C 14 1.134 3.311 0.701 1.00 1.80 C +ATOM 114 CD1 LEU C 14 2.088 3.842 1.767 1.00 1.33 C +ATOM 115 CD2 LEU C 14 0.783 4.405 -0.302 1.00 1.33 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.76 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.76 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.76 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.76 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.76 C +ATOM 121 CG LEU C 15 3.344 -2.897 0.478 1.00 1.76 C +ATOM 122 CD1 LEU C 15 3.093 -3.988 1.513 1.00 1.50 C +ATOM 123 CD2 LEU C 15 4.805 -2.890 0.043 1.00 1.50 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.63 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.63 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.63 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.63 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.63 C +ATOM 129 OG SER C 16 -2.094 -1.137 -4.445 1.00 0.63 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.33 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.33 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.33 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.33 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.33 C +ATOM 135 CG ASP C 17 0.402 2.938 -7.503 1.00 1.33 C +ATOM 136 OD1 ASP C 17 1.367 2.926 -8.297 1.00 0.18 O +ATOM 137 OD2 ASP C 17 -0.571 3.712 -7.639 1.00 0.18 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.08 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.08 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.08 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.08 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.08 C +ATOM 143 CG PRO C 18 3.433 -0.356 -10.189 1.00 2.08 C +ATOM 144 CD PRO C 18 2.231 0.058 -9.390 1.00 2.17 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.37 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.37 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.37 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.37 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.37 C +ATOM 150 CG LYS C 19 3.492 6.915 -7.618 1.00 0.37 C +ATOM 151 CD LYS C 19 2.223 7.745 -7.770 1.00 0.63 C +ATOM 152 CE LYS C 19 2.484 9.221 -7.504 1.00 0.33 C +ATOM 153 NZ LYS C 19 1.268 10.052 -7.755 1.00 0.50 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.87 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.87 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.87 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.87 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.87 C +ATOM 159 CG TYR C 20 2.945 4.653 -3.364 1.00 1.87 C +ATOM 160 CD1 TYR C 20 3.089 5.980 -2.963 1.00 1.08 C +ATOM 161 CD2 TYR C 20 1.746 4.271 -3.956 1.00 1.08 C +ATOM 162 CE1 TYR C 20 2.063 6.901 -3.146 1.00 1.08 C +ATOM 163 CE2 TYR C 20 0.714 5.184 -4.144 1.00 1.08 C +ATOM 164 CZ TYR C 20 0.882 6.495 -3.737 1.00 1.08 C +ATOM 165 OH TYR C 20 -0.137 7.403 -3.921 1.00 1.08 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.74 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.74 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.74 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.74 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.74 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.43 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.43 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.43 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.43 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.43 C +ATOM 176 CG HIS C 22 9.741 6.153 -4.257 1.00 1.43 C +ATOM 177 ND1 HIS C 22 8.400 6.006 -4.542 1.00 1.05 N +ATOM 178 CD2 HIS C 22 9.873 7.366 -3.670 1.00 1.05 C +ATOM 179 CE1 HIS C 22 7.751 7.087 -4.143 1.00 1.05 C +ATOM 180 NE2 HIS C 22 8.621 7.927 -3.610 1.00 1.05 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.46 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.46 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.46 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.46 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.46 C +ATOM 186 CG1 ILE C 23 6.641 4.902 -0.495 1.00 1.46 C +ATOM 187 CG2 ILE C 23 8.401 6.657 -0.942 1.00 1.46 C +ATOM 188 CD1 ILE C 23 5.530 5.920 -0.276 1.00 1.42 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.54 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.54 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.54 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.54 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.54 C +ATOM 194 CG1 ILE C 24 6.087 -0.370 1.971 1.00 1.54 C +ATOM 195 CG2 ILE C 24 5.284 1.316 0.272 1.00 1.54 C +ATOM 196 CD1 ILE C 24 4.854 -0.295 2.861 1.00 1.37 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.83 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.83 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.83 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.83 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.83 C +ATOM 202 CG ARG C 25 11.024 -2.456 -1.474 1.00 0.83 C +ATOM 203 CD ARG C 25 12.223 -2.369 -2.407 1.00 0.67 C +ATOM 204 NE ARG C 25 13.482 -2.512 -1.682 1.00 0.11 N +ATOM 205 CZ ARG C 25 13.899 -3.635 -1.103 1.00 -0.43 C +ATOM 206 NH1 ARG C 25 13.161 -4.738 -1.152 1.00 -0.43 N +ATOM 207 NH2 ARG C 25 15.062 -3.655 -0.469 1.00 -0.43 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.843 -1.594 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.774 -6.297 -2.509 1.00 1.61 C +ATOM 215 CD2 TRP C 26 4.854 -7.097 -0.419 1.00 1.61 C +ATOM 216 CE2 TRP C 26 3.532 -6.680 -0.694 1.00 1.61 C +ATOM 217 CE3 TRP C 26 5.147 -7.639 0.839 1.00 1.61 C +ATOM 218 NE1 TRP C 26 3.511 -6.196 -1.974 1.00 1.61 N +ATOM 219 CZ2 TRP C 26 2.505 -6.788 0.247 1.00 1.61 C +ATOM 220 CZ3 TRP C 26 4.123 -7.745 1.774 1.00 1.61 C +ATOM 221 CH2 TRP C 26 2.819 -7.321 1.470 1.00 1.61 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.61 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.61 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.61 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.61 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.61 C +ATOM 227 OG1 THR C 27 11.297 -7.799 2.392 1.00 1.61 O +ATOM 228 CG2 THR C 27 12.176 -5.930 1.153 1.00 1.61 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.29 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.29 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.29 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.29 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.29 C +ATOM 234 OG SER C 28 9.598 -13.484 1.146 1.00 0.29 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.46 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.46 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.46 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.46 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.46 C +ATOM 240 CG ASP C 29 8.251 -15.771 -2.498 1.00 0.46 C +ATOM 241 OD1 ASP C 29 9.219 -15.598 -1.727 1.00 -0.45 O +ATOM 242 OD2 ASP C 29 7.912 -16.903 -2.908 1.00 -0.45 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.09 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.09 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.09 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.09 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.09 C +ATOM 248 CG ASP C 30 7.549 -15.148 2.946 1.00 1.09 C +ATOM 249 OD1 ASP C 30 7.936 -13.963 2.847 1.00 -0.23 O +ATOM 250 OD2 ASP C 30 8.148 -15.994 3.644 1.00 -0.23 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.51 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.51 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.51 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.51 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.85 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.85 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.85 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.85 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.85 C +ATOM 260 CG ARG C 32 9.340 -11.174 5.055 1.00 0.85 C +ATOM 261 CD ARG C 32 10.701 -11.855 5.030 1.00 0.61 C +ATOM 262 NE ARG C 32 10.794 -12.912 6.033 1.00 -0.20 N +ATOM 263 CZ ARG C 32 11.900 -13.595 6.315 1.00 -0.74 C +ATOM 264 NH1 ARG C 32 13.035 -13.343 5.672 1.00 -0.74 N +ATOM 265 NH2 ARG C 32 11.872 -14.536 7.247 1.00 -0.74 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.95 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.95 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.95 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.95 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.95 C +ATOM 271 CG PHE C 33 6.157 -4.716 4.270 1.00 1.95 C +ATOM 272 CD1 PHE C 33 5.423 -5.669 4.965 1.00 1.48 C +ATOM 273 CD2 PHE C 33 6.270 -3.439 4.803 1.00 1.48 C +ATOM 274 CE1 PHE C 33 4.810 -5.353 6.175 1.00 1.48 C +ATOM 275 CE2 PHE C 33 5.660 -3.116 6.012 1.00 1.48 C +ATOM 276 CZ PHE C 33 4.930 -4.074 6.696 1.00 1.48 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.86 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.86 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.86 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.86 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.86 C +ATOM 282 CG ARG C 34 13.000 -2.182 3.989 1.00 0.86 C +ATOM 283 CD ARG C 34 14.406 -2.557 3.544 1.00 0.64 C +ATOM 284 NE ARG C 34 15.407 -1.650 4.098 1.00 -0.09 N +ATOM 285 CZ ARG C 34 15.911 -1.735 5.326 1.00 -0.34 C +ATOM 286 NH1 ARG C 34 15.515 -2.693 6.156 1.00 -0.34 N +ATOM 287 NH2 ARG C 34 16.817 -0.856 5.727 1.00 -0.34 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 0.97 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 0.97 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 0.97 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 0.97 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 0.97 C +ATOM 293 CG LEU C 35 8.045 0.865 6.358 1.00 0.97 C +ATOM 294 CD1 LEU C 35 7.757 1.425 7.747 1.00 0.16 C +ATOM 295 CD2 LEU C 35 6.870 1.120 5.419 1.00 0.16 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.41 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.41 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.41 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.41 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.41 C +ATOM 301 CG1 VAL C 36 13.838 2.791 0.073 1.00 1.41 C +ATOM 302 CG2 VAL C 36 12.369 0.757 0.191 1.00 1.41 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.06 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.06 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.06 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.06 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.06 C +ATOM 308 CG LYS C 37 11.980 6.887 0.765 1.00 1.06 C +ATOM 309 CD LYS C 37 13.168 7.701 1.260 1.00 0.76 C +ATOM 310 CE LYS C 37 14.226 7.865 0.177 1.00 0.63 C +ATOM 311 NZ LYS C 37 15.397 8.656 0.661 1.00 0.14 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.05 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.05 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.05 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.05 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.05 C +ATOM 317 CG PRO C 38 12.124 5.630 7.145 1.00 2.05 C +ATOM 318 CD PRO C 38 12.275 5.451 5.661 1.00 2.09 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.02 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.02 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.02 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.02 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.02 C +ATOM 324 CG GLU C 39 11.005 9.925 8.804 1.00 1.02 C +ATOM 325 CD GLU C 39 10.151 10.067 10.054 1.00 1.19 C +ATOM 326 OE1 GLU C 39 10.635 9.735 11.160 1.00 0.17 O +ATOM 327 OE2 GLU C 39 8.989 10.513 9.927 1.00 0.17 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.18 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.18 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.18 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.18 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.18 C +ATOM 333 CG GLU C 40 7.610 10.003 1.264 1.00 -0.18 C +ATOM 334 CD GLU C 40 8.287 9.766 -0.077 1.00 0.44 C +ATOM 335 OE1 GLU C 40 8.560 8.593 -0.420 1.00 0.07 O +ATOM 336 OE2 GLU C 40 8.546 10.761 -0.790 1.00 0.07 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.76 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.76 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.76 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.76 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.76 C +ATOM 342 CG1 VAL C 41 4.352 4.380 4.994 1.00 1.76 C +ATOM 343 CG2 VAL C 41 6.249 4.573 3.359 1.00 1.76 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.18 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.18 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.18 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.18 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.18 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.54 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.54 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.54 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.54 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.54 C +ATOM 354 CG LYS C 43 3.917 13.830 5.165 1.00 0.54 C +ATOM 355 CD LYS C 43 4.855 14.646 4.285 1.00 0.28 C +ATOM 356 CE LYS C 43 4.240 15.985 3.901 1.00 0.36 C +ATOM 357 NZ LYS C 43 5.155 16.786 3.033 1.00 0.25 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.15 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.15 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.15 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.15 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.15 C +ATOM 363 CG LEU C 44 2.450 9.382 1.489 1.00 0.15 C +ATOM 364 CD1 LEU C 44 2.822 8.230 0.561 1.00 0.36 C +ATOM 365 CD2 LEU C 44 1.504 10.353 0.790 1.00 0.36 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.72 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.72 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.72 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.72 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.72 C +ATOM 371 CG TRP C 45 -0.647 6.524 8.642 1.00 1.72 C +ATOM 372 CD1 TRP C 45 -0.478 6.647 9.993 1.00 1.29 C +ATOM 373 CD2 TRP C 45 -1.868 5.802 8.454 1.00 1.29 C +ATOM 374 CE2 TRP C 45 -2.387 5.519 9.737 1.00 1.29 C +ATOM 375 CE3 TRP C 45 -2.574 5.367 7.325 1.00 1.29 C +ATOM 376 NE1 TRP C 45 -1.521 6.044 10.657 1.00 1.29 N +ATOM 377 CZ2 TRP C 45 -3.583 4.819 9.920 1.00 1.29 C +ATOM 378 CZ3 TRP C 45 -3.763 4.671 7.509 1.00 1.29 C +ATOM 379 CH2 TRP C 45 -4.253 4.405 8.799 1.00 1.29 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.64 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.64 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.64 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.64 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.87 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.87 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.87 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.87 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.87 C +ATOM 389 CG GLU C 47 -0.619 14.079 4.117 1.00 0.87 C +ATOM 390 CD GLU C 47 0.054 14.183 2.757 1.00 0.86 C +ATOM 391 OE1 GLU C 47 1.088 14.880 2.643 1.00 -0.12 O +ATOM 392 OE2 GLU C 47 -0.459 13.565 1.797 1.00 -0.12 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.01 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.01 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.01 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.01 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.01 C +ATOM 398 CG GLU C 48 -5.521 7.613 4.497 1.00 1.01 C +ATOM 399 CD GLU C 48 -6.098 7.854 3.112 1.00 1.08 C +ATOM 400 OE1 GLU C 48 -7.152 7.265 2.782 1.00 0.22 O +ATOM 401 OE2 GLU C 48 -5.491 8.639 2.349 1.00 0.22 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.13 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.13 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.13 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.13 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.13 C +ATOM 407 CG LYS C 49 -4.983 7.651 9.392 1.00 1.13 C +ATOM 408 CD LYS C 49 -6.333 7.014 9.086 1.00 0.82 C +ATOM 409 CE LYS C 49 -7.065 6.616 10.361 1.00 -0.03 C +ATOM 410 NZ LYS C 49 -8.372 5.956 10.066 1.00 0.67 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.10 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.10 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.10 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.10 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 0.69 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 0.69 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 0.69 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 0.69 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 0.69 C +ATOM 420 CG LYS C 51 -3.681 11.725 13.091 1.00 0.69 C +ATOM 421 CD LYS C 51 -3.336 10.435 13.824 1.00 0.07 C +ATOM 422 CE LYS C 51 -4.572 9.792 14.437 1.00 0.40 C +ATOM 423 NZ LYS C 51 -4.240 8.522 15.149 1.00 0.23 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.75 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.75 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.75 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.75 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.75 C +ATOM 429 CG PRO C 52 -1.552 17.765 11.928 1.00 1.75 C +ATOM 430 CD PRO C 52 -2.440 16.557 11.850 1.00 1.87 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.64 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.64 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.64 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.64 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.64 C +ATOM 436 CG LYS C 53 1.938 17.390 14.782 1.00 0.64 C +ATOM 437 CD LYS C 53 1.813 17.819 16.238 1.00 0.10 C +ATOM 438 CE LYS C 53 1.643 19.327 16.365 1.00 0.35 C +ATOM 439 NZ LYS C 53 1.450 19.746 17.785 1.00 0.30 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.29 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.29 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.29 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.29 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.29 C +ATOM 445 CG MET C 54 1.726 9.529 11.132 1.00 1.29 C +ATOM 446 SD MET C 54 1.683 8.643 12.739 1.00 1.06 S +ATOM 447 CE MET C 54 -0.057 8.884 13.192 1.00 0.52 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.26 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.26 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.26 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.26 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.26 C +ATOM 453 CG ASN C 55 6.804 11.001 14.170 1.00 1.26 C +ATOM 454 OD1 ASN C 55 6.569 9.909 14.693 1.00 0.22 O +ATOM 455 ND2 ASN C 55 6.907 12.124 14.872 1.00 0.22 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.15 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.15 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.15 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.15 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.15 C +ATOM 461 CG TRP C 56 9.488 5.262 11.253 1.00 1.15 C +ATOM 462 CD1 TRP C 56 10.669 4.899 11.838 1.00 0.43 C +ATOM 463 CD2 TRP C 56 8.829 4.045 10.890 1.00 0.43 C +ATOM 464 CE2 TRP C 56 9.669 2.981 11.287 1.00 0.43 C +ATOM 465 CE3 TRP C 56 7.608 3.751 10.269 1.00 0.43 C +ATOM 466 NE1 TRP C 56 10.784 3.528 11.861 1.00 0.43 N +ATOM 467 CZ2 TRP C 56 9.325 1.642 11.081 1.00 0.43 C +ATOM 468 CZ3 TRP C 56 7.268 2.418 10.066 1.00 0.43 C +ATOM 469 CH2 TRP C 56 8.125 1.382 10.472 1.00 0.43 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.17 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.17 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.17 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.17 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.17 C +ATOM 475 CG LYS C 57 8.724 7.788 17.859 1.00 0.17 C +ATOM 476 CD LYS C 57 9.020 9.024 18.698 1.00 0.02 C +ATOM 477 CE LYS C 57 9.173 8.677 20.173 1.00 0.24 C +ATOM 478 NZ LYS C 57 9.481 9.883 20.997 1.00 0.00 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.08 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.08 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.08 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.08 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.08 C +ATOM 484 CG ASN C 58 3.959 9.045 17.239 1.00 1.08 C +ATOM 485 OD1 ASN C 58 4.181 8.704 18.404 1.00 0.09 O +ATOM 486 ND2 ASN C 58 4.096 10.299 16.823 1.00 0.09 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.77 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.77 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.77 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.77 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.77 C +ATOM 492 CG MET C 59 3.384 4.007 10.612 1.00 0.77 C +ATOM 493 SD MET C 59 3.828 4.391 8.874 1.00 0.65 S +ATOM 494 CE MET C 59 5.488 3.664 8.799 1.00 -0.59 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.42 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.42 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.42 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.42 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.42 C +ATOM 500 CG HIS C 60 8.255 1.082 14.996 1.00 1.42 C +ATOM 501 ND1 HIS C 60 8.352 -0.100 14.294 1.00 0.76 N +ATOM 502 CD2 HIS C 60 8.884 0.875 16.176 1.00 0.76 C +ATOM 503 CE1 HIS C 60 9.013 -0.984 15.022 1.00 0.76 C +ATOM 504 NE2 HIS C 60 9.347 -0.417 16.169 1.00 0.76 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 0.62 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 0.62 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 0.62 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 0.62 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 0.62 C +ATOM 510 CG LYS C 61 5.224 3.807 19.270 1.00 0.62 C +ATOM 511 CD LYS C 61 4.842 4.912 20.246 1.00 0.62 C +ATOM 512 CE LYS C 61 6.071 5.551 20.877 1.00 0.53 C +ATOM 513 NZ LYS C 61 5.702 6.651 21.819 1.00 0.51 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 0.64 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 0.64 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 0.64 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 0.64 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 0.64 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.51 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.51 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.51 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.51 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.51 C +ATOM 524 CG LEU C 63 3.944 -0.745 11.717 1.00 1.51 C +ATOM 525 CD1 LEU C 63 5.245 -0.705 10.921 1.00 1.12 C +ATOM 526 CD2 LEU C 63 2.844 -1.434 10.918 1.00 1.12 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 0.61 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 0.61 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 0.61 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 0.61 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 0.61 C +ATOM 532 CG ARG C 64 6.477 -1.878 17.896 1.00 0.61 C +ATOM 533 CD ARG C 64 7.271 -1.131 18.959 1.00 -0.20 C +ATOM 534 NE ARG C 64 7.415 -1.921 20.178 1.00 -0.79 N +ATOM 535 CZ ARG C 64 8.026 -1.504 21.284 1.00 -0.50 C +ATOM 536 NH1 ARG C 64 8.564 -0.291 21.345 1.00 -0.50 N +ATOM 537 NH2 ARG C 64 8.100 -2.306 22.337 1.00 -0.50 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.15 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.15 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.15 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.15 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.82 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.82 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.82 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.82 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.82 C +ATOM 547 CG TYR C 66 -0.658 -4.225 13.493 1.00 1.82 C +ATOM 548 CD1 TYR C 66 -2.008 -4.279 13.833 1.00 0.54 C +ATOM 549 CD2 TYR C 66 -0.241 -3.235 12.610 1.00 0.54 C +ATOM 550 CE1 TYR C 66 -2.919 -3.370 13.306 1.00 0.54 C +ATOM 551 CE2 TYR C 66 -1.144 -2.320 12.077 1.00 0.54 C +ATOM 552 CZ TYR C 66 -2.478 -2.395 12.431 1.00 0.54 C +ATOM 553 OH TYR C 66 -3.376 -1.492 11.907 1.00 0.54 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.01 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.01 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.01 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.01 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.01 C +ATOM 559 CG LYS C 67 4.718 -8.867 18.170 1.00 0.01 C +ATOM 560 CD LYS C 67 5.932 -8.468 18.999 1.00 0.26 C +ATOM 561 CE LYS C 67 6.780 -9.678 19.368 1.00 0.49 C +ATOM 562 NZ LYS C 67 7.975 -9.291 20.176 1.00 0.35 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.21 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.21 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.21 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.21 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.21 C +ATOM 568 CG LYS C 68 0.710 -7.277 21.503 1.00 -0.21 C +ATOM 569 CD LYS C 68 0.159 -6.338 22.569 1.00 0.14 C +ATOM 570 CE LYS C 68 1.275 -5.602 23.298 1.00 0.37 C +ATOM 571 NZ LYS C 68 0.739 -4.670 24.334 1.00 0.35 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.01 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.01 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.01 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.01 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.01 C +ATOM 577 CG LYS C 69 -3.782 -6.795 17.444 1.00 1.01 C +ATOM 578 CD LYS C 69 -4.323 -5.571 16.717 1.00 0.81 C +ATOM 579 CE LYS C 69 -4.808 -4.509 17.694 1.00 0.79 C +ATOM 580 NZ LYS C 69 -5.271 -3.276 16.989 1.00 0.44 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.56 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.56 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.56 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.56 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.56 C +ATOM 586 CG LYS C 70 -0.707 -13.267 16.560 1.00 0.56 C +ATOM 587 CD LYS C 70 -1.351 -14.618 16.839 1.00 -0.11 C +ATOM 588 CE LYS C 70 -0.909 -15.183 18.182 1.00 0.44 C +ATOM 589 NZ LYS C 70 -1.576 -16.485 18.483 1.00 0.30 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.44 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.44 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.44 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.44 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.44 C +ATOM 595 CG1 ILE C 71 -3.396 -8.046 12.555 1.00 1.44 C +ATOM 596 CG2 ILE C 71 -2.194 -7.248 10.483 1.00 1.44 C +ATOM 597 CD1 ILE C 71 -4.278 -6.807 12.620 1.00 1.00 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.55 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.55 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.55 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.55 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.55 C +ATOM 603 CG1 ILE C 72 1.677 -6.331 9.639 1.00 1.55 C +ATOM 604 CG2 ILE C 72 3.962 -6.139 10.696 1.00 1.55 C +ATOM 605 CD1 ILE C 72 1.677 -4.901 9.117 1.00 1.42 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.88 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.88 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.88 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.88 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.88 C +ATOM 611 CG GLU C 73 6.237 -11.249 11.870 1.00 0.88 C +ATOM 612 CD GLU C 73 6.452 -12.746 12.033 1.00 0.84 C +ATOM 613 OE1 GLU C 73 7.268 -13.152 12.892 1.00 -0.23 O +ATOM 614 OE2 GLU C 73 5.801 -13.518 11.295 1.00 -0.23 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.58 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.58 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.58 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.58 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.58 C +ATOM 620 OG1 THR C 74 8.840 -5.691 14.579 1.00 0.58 O +ATOM 621 CG2 THR C 74 11.040 -6.000 13.646 1.00 0.58 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.51 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.51 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.51 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.51 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.51 C +ATOM 627 CG1 VAL C 75 13.440 -9.684 8.965 1.00 1.51 C +ATOM 628 CG2 VAL C 75 10.986 -9.429 8.494 1.00 1.51 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.15 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.15 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.15 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.15 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.15 C +ATOM 634 CG LYS C 76 13.557 -10.515 15.407 1.00 0.15 C +ATOM 635 CD LYS C 76 13.794 -11.673 16.368 1.00 -0.04 C +ATOM 636 CE LYS C 76 12.594 -11.901 17.278 1.00 0.38 C +ATOM 637 NZ LYS C 76 12.820 -13.038 18.219 1.00 0.31 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.55 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.55 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.55 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.55 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.80 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.80 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.80 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.80 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.80 C +ATOM 647 CG LYS C 78 16.918 -7.982 8.253 1.00 0.80 C +ATOM 648 CD LYS C 78 18.045 -7.652 7.284 1.00 -0.28 C +ATOM 649 CE LYS C 78 18.908 -8.872 6.992 1.00 0.63 C +ATOM 650 NZ LYS C 78 20.000 -8.559 6.022 1.00 0.14 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.56 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.56 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.56 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.56 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.56 C +ATOM 656 CG PRO C 79 18.400 -1.836 10.056 1.00 1.56 C +ATOM 657 CD PRO C 79 18.291 -3.288 9.687 1.00 1.56 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.38 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.38 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.38 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.38 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.38 C +ATOM 663 CG TYR C 80 13.834 1.211 7.973 1.00 1.38 C +ATOM 664 CD1 TYR C 80 13.244 2.125 8.844 1.00 1.00 C +ATOM 665 CD2 TYR C 80 15.173 1.390 7.641 1.00 1.00 C +ATOM 666 CE1 TYR C 80 13.968 3.190 9.369 1.00 1.00 C +ATOM 667 CE2 TYR C 80 15.907 2.451 8.160 1.00 1.00 C +ATOM 668 CZ TYR C 80 15.297 3.344 9.022 1.00 1.00 C +ATOM 669 OH TYR C 80 16.019 4.397 9.539 1.00 1.00 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.14 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.14 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.14 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.14 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.14 C +ATOM 675 CG GLU C 81 13.562 -5.161 5.818 1.00 -0.14 C +ATOM 676 CD GLU C 81 14.619 -6.175 5.411 1.00 -0.03 C +ATOM 677 OE1 GLU C 81 15.299 -5.963 4.382 1.00 -0.35 O +ATOM 678 OE2 GLU C 81 14.767 -7.191 6.127 1.00 -0.35 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.73 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.73 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.73 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.73 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.73 C +ATOM 684 CG TYR C 82 7.843 -4.019 9.908 1.00 1.73 C +ATOM 685 CD1 TYR C 82 7.716 -4.110 11.292 1.00 1.44 C +ATOM 686 CD2 TYR C 82 8.413 -2.868 9.374 1.00 1.44 C +ATOM 687 CE1 TYR C 82 8.145 -3.080 12.123 1.00 1.44 C +ATOM 688 CE2 TYR C 82 8.845 -1.832 10.195 1.00 1.44 C +ATOM 689 CZ TYR C 82 8.708 -1.947 11.566 1.00 1.44 C +ATOM 690 OH TYR C 82 9.134 -0.925 12.384 1.00 1.44 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.09 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.09 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.09 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.09 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.09 C +ATOM 696 CG LYS C 83 6.537 -11.645 7.311 1.00 1.09 C +ATOM 697 CD LYS C 83 7.296 -12.909 7.696 1.00 1.04 C +ATOM 698 CE LYS C 83 6.642 -14.154 7.111 1.00 0.93 C +ATOM 699 NZ LYS C 83 7.365 -15.398 7.509 1.00 0.54 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.63 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.63 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.63 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.63 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.63 C +ATOM 705 CG PHE C 84 1.161 -8.153 5.946 1.00 1.63 C +ATOM 706 CD1 PHE C 84 0.089 -7.825 6.767 1.00 0.97 C +ATOM 707 CD2 PHE C 84 1.632 -7.201 5.051 1.00 0.97 C +ATOM 708 CE1 PHE C 84 -0.505 -6.567 6.697 1.00 0.97 C +ATOM 709 CE2 PHE C 84 1.044 -5.942 4.974 1.00 0.97 C +ATOM 710 CZ PHE C 84 -0.025 -5.627 5.798 1.00 0.97 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.61 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.61 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.61 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.61 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.61 C +ATOM 716 CG1 VAL C 85 1.044 -14.162 11.333 1.00 1.61 C +ATOM 717 CG2 VAL C 85 1.863 -11.838 11.820 1.00 1.61 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.45 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.45 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.45 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.45 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.45 C +ATOM 723 CG ASN C 86 -1.132 -16.078 8.604 1.00 0.45 C +ATOM 724 OD1 ASN C 86 -0.416 -16.988 8.179 1.00 0.20 O +ATOM 725 ND2 ASN C 86 -1.508 -15.998 9.875 1.00 0.20 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.23 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.23 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.23 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.23 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.23 C +ATOM 731 CG TYR C 87 0.369 -10.922 1.808 1.00 1.23 C +ATOM 732 CD1 TYR C 87 0.885 -11.566 0.686 1.00 1.04 C +ATOM 733 CD2 TYR C 87 -0.368 -9.758 1.618 1.00 1.04 C +ATOM 734 CE1 TYR C 87 0.674 -11.062 -0.593 1.00 1.04 C +ATOM 735 CE2 TYR C 87 -0.586 -9.245 0.343 1.00 1.04 C +ATOM 736 CZ TYR C 87 -0.062 -9.903 -0.754 1.00 1.04 C +ATOM 737 OH TYR C 87 -0.275 -9.400 -2.018 1.00 1.04 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.06 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.06 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.06 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.06 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.06 C +ATOM 743 CG PRO C 88 -2.746 -14.300 -0.303 1.00 2.06 C +ATOM 744 CD PRO C 88 -1.571 -14.902 0.415 1.00 1.91 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 0.61 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.61 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 0.61 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 0.61 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 0.61 C +ATOM 750 CG GLU C 89 -3.980 -16.951 4.757 1.00 0.61 C +ATOM 751 CD GLU C 89 -2.551 -16.929 4.240 1.00 0.29 C +ATOM 752 OE1 GLU C 89 -2.047 -17.989 3.802 1.00 -0.35 O +ATOM 753 OE2 GLU C 89 -1.928 -15.844 4.274 1.00 -0.35 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.37 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.37 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.37 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.37 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.37 C +ATOM 759 CG HIS C 90 -4.020 -9.552 5.157 1.00 0.37 C +ATOM 760 ND1 HIS C 90 -3.101 -10.127 4.306 1.00 -0.08 N +ATOM 761 CD2 HIS C 90 -4.027 -8.229 4.869 1.00 -0.08 C +ATOM 762 CE1 HIS C 90 -2.575 -9.189 3.537 1.00 -0.08 C +ATOM 763 NE2 HIS C 90 -3.120 -8.028 3.858 1.00 -0.08 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.95 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.95 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.95 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.95 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.95 C +ATOM 769 CG HIS C 91 -5.329 -9.087 1.202 1.00 0.95 C +ATOM 770 ND1 HIS C 91 -4.090 -9.177 0.606 1.00 -0.95 N +ATOM 771 CD2 HIS C 91 -5.298 -7.978 1.978 1.00 -0.95 C +ATOM 772 CE1 HIS C 91 -3.341 -8.163 1.007 1.00 -0.95 C +ATOM 773 NE2 HIS C 91 -4.050 -7.421 1.840 1.00 -0.95 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.21 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.21 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.21 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.21 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.21 C +ATOM 779 CG HIS C 92 -8.967 -14.128 -0.193 1.00 0.21 C +ATOM 780 ND1 HIS C 92 -9.589 -13.595 -1.301 1.00 -0.49 N +ATOM 781 CD2 HIS C 92 -7.683 -14.362 -0.555 1.00 -0.49 C +ATOM 782 CE1 HIS C 92 -8.716 -13.510 -2.291 1.00 -0.49 C +ATOM 783 NE2 HIS C 92 -7.552 -13.969 -1.864 1.00 -0.49 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.47 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.47 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.47 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.47 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.47 C +ATOM 789 CG HIS C 93 -10.927 -10.479 6.236 1.00 -0.47 C +ATOM 790 ND1 HIS C 93 -9.992 -10.870 7.170 1.00 -0.43 N +ATOM 791 CD2 HIS C 93 -10.514 -9.279 5.764 1.00 -0.43 C +ATOM 792 CE1 HIS C 93 -9.054 -9.942 7.259 1.00 -0.43 C +ATOM 793 NE2 HIS C 93 -9.347 -8.967 6.416 1.00 -0.43 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_no_context/packed/1BC8_packed_1_4.pdb b/outputs/sc_no_context/packed/1BC8_packed_1_4.pdb new file mode 100644 index 0000000..e55d953 --- /dev/null +++ b/outputs/sc_no_context/packed/1BC8_packed_1_4.pdb @@ -0,0 +1,1201 @@ +REMARK AtomGroup Unnamed + Unnamed +ATOM 1 N SER C 1 -14.401 13.406 8.981 1.00 -0.34 N +ATOM 2 CA SER C 1 -14.660 12.744 7.707 1.00 -0.34 C +ATOM 3 C SER C 1 -13.364 12.271 7.056 1.00 -0.34 C +ATOM 4 O SER C 1 -13.046 12.669 5.934 1.00 -0.34 O +ATOM 5 CB SER C 1 -15.404 13.683 6.756 1.00 -0.34 C +ATOM 6 OG SER C 1 -14.657 14.865 6.529 1.00 -0.34 O +ATOM 7 N ARG C 2 -12.625 11.436 7.783 1.00 -0.05 N +ATOM 8 CA ARG C 2 -11.368 10.876 7.296 1.00 -0.05 C +ATOM 9 C ARG C 2 -11.589 9.508 6.659 1.00 -0.05 C +ATOM 10 O ARG C 2 -12.729 9.068 6.500 1.00 -0.05 O +ATOM 11 CB ARG C 2 -10.351 10.766 8.434 1.00 -0.05 C +ATOM 12 CG ARG C 2 -10.043 12.091 9.114 1.00 -0.05 C +ATOM 13 CD ARG C 2 -9.323 13.051 8.178 1.00 -0.35 C +ATOM 14 NE ARG C 2 -9.052 14.332 8.825 1.00 0.05 N +ATOM 15 CZ ARG C 2 -8.400 15.344 8.259 1.00 0.07 C +ATOM 16 NH1 ARG C 2 -7.937 15.243 7.018 1.00 0.07 N +ATOM 17 NH2 ARG C 2 -8.209 16.466 8.938 1.00 0.07 N +ATOM 18 N SER C 3 -10.495 8.861 6.215 1.00 0.49 N +ATOM 19 CA SER C 3 -10.591 7.502 5.691 1.00 0.49 C +ATOM 20 C SER C 3 -10.700 6.481 6.819 1.00 0.49 C +ATOM 21 O SER C 3 -9.982 6.572 7.817 1.00 0.49 O +ATOM 22 CB SER C 3 -9.380 7.179 4.814 1.00 0.49 C +ATOM 23 OG SER C 3 -9.464 5.857 4.310 1.00 0.49 O +ATOM 24 N PRO C 4 -11.679 5.561 6.695 1.00 1.92 N +ATOM 25 CA PRO C 4 -11.808 4.473 7.667 1.00 1.92 C +ATOM 26 C PRO C 4 -10.738 3.397 7.493 1.00 1.92 C +ATOM 27 O PRO C 4 -10.783 2.363 8.164 1.00 1.92 O +ATOM 28 CB PRO C 4 -13.202 3.908 7.381 1.00 1.92 C +ATOM 29 CG PRO C 4 -13.372 4.040 5.902 1.00 1.92 C +ATOM 30 CD PRO C 4 -12.879 5.396 5.485 1.00 1.94 C +ATOM 31 N ILE C 5 -9.805 3.673 6.628 1.00 1.27 N +ATOM 32 CA ILE C 5 -8.735 2.739 6.294 1.00 1.27 C +ATOM 33 C ILE C 5 -7.933 2.403 7.549 1.00 1.27 C +ATOM 34 O ILE C 5 -7.709 3.267 8.400 1.00 1.27 O +ATOM 35 CB ILE C 5 -7.805 3.313 5.201 1.00 1.27 C +ATOM 36 CG1 ILE C 5 -6.974 2.192 4.566 1.00 1.27 C +ATOM 37 CG2 ILE C 5 -6.901 4.405 5.780 1.00 1.27 C +ATOM 38 CD1 ILE C 5 -6.307 2.584 3.254 1.00 0.82 C +ATOM 39 N SER C 6 -7.644 1.107 7.690 1.00 0.17 N +ATOM 40 CA SER C 6 -6.743 0.612 8.726 1.00 0.17 C +ATOM 41 C SER C 6 -5.284 0.851 8.351 1.00 0.17 C +ATOM 42 O SER C 6 -4.970 1.093 7.184 1.00 0.17 O +ATOM 43 CB SER C 6 -6.977 -0.879 8.973 1.00 0.17 C +ATOM 44 OG SER C 6 -6.003 -1.401 9.860 1.00 0.17 O +ATOM 45 N LEU C 7 -4.325 0.774 9.280 1.00 1.65 N +ATOM 46 CA LEU C 7 -2.934 1.042 8.934 1.00 1.65 C +ATOM 47 C LEU C 7 -2.348 -0.102 8.113 1.00 1.65 C +ATOM 48 O LEU C 7 -1.597 0.131 7.163 1.00 1.65 O +ATOM 49 CB LEU C 7 -2.099 1.259 10.199 1.00 1.65 C +ATOM 50 CG LEU C 7 -0.587 1.374 10.001 1.00 1.65 C +ATOM 51 CD1 LEU C 7 -0.254 2.603 9.161 1.00 1.45 C +ATOM 52 CD2 LEU C 7 0.126 1.432 11.348 1.00 1.45 C +ATOM 53 N HIS C 8 -2.659 -1.343 8.481 1.00 0.91 N +ATOM 54 CA HIS C 8 -2.122 -2.445 7.691 1.00 0.91 C +ATOM 55 C HIS C 8 -2.763 -2.496 6.308 1.00 0.91 C +ATOM 56 O HIS C 8 -2.175 -3.030 5.366 1.00 0.91 O +ATOM 57 CB HIS C 8 -2.331 -3.776 8.416 1.00 0.91 C +ATOM 58 CG HIS C 8 -3.766 -4.187 8.513 1.00 0.91 C +ATOM 59 ND1 HIS C 8 -4.634 -3.645 9.436 1.00 0.50 N +ATOM 60 CD2 HIS C 8 -4.484 -5.086 7.799 1.00 0.50 C +ATOM 61 CE1 HIS C 8 -5.827 -4.196 9.285 1.00 0.50 C +ATOM 62 NE2 HIS C 8 -5.763 -5.073 8.298 1.00 0.50 N +ATOM 63 N GLU C 9 -3.999 -1.963 6.169 1.00 0.87 N +ATOM 64 CA GLU C 9 -4.644 -1.901 4.861 1.00 0.87 C +ATOM 65 C GLU C 9 -4.029 -0.807 3.994 1.00 0.87 C +ATOM 66 O GLU C 9 -3.931 -0.955 2.774 1.00 0.87 O +ATOM 67 CB GLU C 9 -6.149 -1.667 5.014 1.00 0.87 C +ATOM 68 CG GLU C 9 -6.908 -2.872 5.550 1.00 0.87 C +ATOM 69 CD GLU C 9 -8.388 -2.602 5.765 1.00 0.85 C +ATOM 70 OE1 GLU C 9 -9.129 -3.541 6.136 1.00 -0.35 O +ATOM 71 OE2 GLU C 9 -8.812 -1.442 5.560 1.00 -0.35 O +ATOM 72 N PHE C 10 -3.682 0.297 4.667 1.00 1.53 N +ATOM 73 CA PHE C 10 -3.032 1.420 4.001 1.00 1.53 C +ATOM 74 C PHE C 10 -1.671 1.009 3.451 1.00 1.53 C +ATOM 75 O PHE C 10 -1.290 1.419 2.353 1.00 1.53 O +ATOM 76 CB PHE C 10 -2.875 2.600 4.965 1.00 1.53 C +ATOM 77 CG PHE C 10 -2.120 3.764 4.381 1.00 1.53 C +ATOM 78 CD1 PHE C 10 -0.783 3.972 4.695 1.00 1.07 C +ATOM 79 CD2 PHE C 10 -2.749 4.652 3.518 1.00 1.07 C +ATOM 80 CE1 PHE C 10 -0.082 5.048 4.156 1.00 1.07 C +ATOM 81 CE2 PHE C 10 -2.056 5.730 2.975 1.00 1.07 C +ATOM 82 CZ PHE C 10 -0.722 5.927 3.297 1.00 1.07 C +ATOM 83 N ILE C 11 -0.928 0.209 4.234 1.00 1.65 N +ATOM 84 CA ILE C 11 0.369 -0.277 3.776 1.00 1.65 C +ATOM 85 C ILE C 11 0.180 -1.191 2.567 1.00 1.65 C +ATOM 86 O ILE C 11 0.930 -1.104 1.592 1.00 1.65 O +ATOM 87 CB ILE C 11 1.122 -1.024 4.900 1.00 1.65 C +ATOM 88 CG1 ILE C 11 1.538 -0.046 6.005 1.00 1.65 C +ATOM 89 CG2 ILE C 11 2.339 -1.763 4.336 1.00 1.65 C +ATOM 90 CD1 ILE C 11 2.188 -0.713 7.209 1.00 1.14 C +ATOM 91 N ASP C 12 -0.824 -2.083 2.694 1.00 0.40 N +ATOM 92 CA ASP C 12 -1.168 -2.966 1.583 1.00 0.40 C +ATOM 93 C ASP C 12 -1.522 -2.163 0.333 1.00 0.40 C +ATOM 94 O ASP C 12 -1.211 -2.577 -0.786 1.00 0.40 O +ATOM 95 CB ASP C 12 -2.331 -3.883 1.967 1.00 0.40 C +ATOM 96 CG ASP C 12 -2.567 -4.995 0.959 1.00 0.40 C +ATOM 97 OD1 ASP C 12 -3.571 -4.941 0.216 1.00 -0.03 O +ATOM 98 OD2 ASP C 12 -1.744 -5.934 0.911 1.00 -0.03 O +ATOM 99 N GLU C 13 -2.143 -1.016 0.519 1.00 0.63 N +ATOM 100 CA GLU C 13 -2.525 -0.179 -0.615 1.00 0.63 C +ATOM 101 C GLU C 13 -1.296 0.387 -1.321 1.00 0.63 C +ATOM 102 O GLU C 13 -1.212 0.357 -2.551 1.00 0.63 O +ATOM 103 CB GLU C 13 -3.441 0.960 -0.159 1.00 0.63 C +ATOM 104 CG GLU C 13 -4.025 1.775 -1.303 1.00 0.63 C +ATOM 105 CD GLU C 13 -4.901 2.926 -0.834 1.00 0.61 C +ATOM 106 OE1 GLU C 13 -6.002 2.671 -0.297 1.00 -0.31 O +ATOM 107 OE2 GLU C 13 -4.482 4.093 -1.005 1.00 -0.31 O +ATOM 108 N LEU C 14 -0.332 0.918 -0.546 1.00 1.74 N +ATOM 109 CA LEU C 14 0.901 1.459 -1.108 1.00 1.74 C +ATOM 110 C LEU C 14 1.702 0.369 -1.811 1.00 1.74 C +ATOM 111 O LEU C 14 2.308 0.614 -2.857 1.00 1.74 O +ATOM 112 CB LEU C 14 1.751 2.107 -0.012 1.00 1.74 C +ATOM 113 CG LEU C 14 1.154 3.340 0.669 1.00 1.74 C +ATOM 114 CD1 LEU C 14 2.098 3.857 1.750 1.00 1.35 C +ATOM 115 CD2 LEU C 14 0.861 4.428 -0.358 1.00 1.35 C +ATOM 116 N LEU C 15 1.660 -0.814 -1.249 1.00 1.77 N +ATOM 117 CA LEU C 15 2.410 -1.956 -1.759 1.00 1.77 C +ATOM 118 C LEU C 15 1.816 -2.454 -3.072 1.00 1.77 C +ATOM 119 O LEU C 15 2.434 -3.259 -3.773 1.00 1.77 O +ATOM 120 CB LEU C 15 2.426 -3.090 -0.730 1.00 1.77 C +ATOM 121 CG LEU C 15 3.338 -2.894 0.481 1.00 1.77 C +ATOM 122 CD1 LEU C 15 3.100 -3.996 1.508 1.00 1.48 C +ATOM 123 CD2 LEU C 15 4.801 -2.864 0.050 1.00 1.48 C +ATOM 124 N SER C 16 0.626 -1.969 -3.456 1.00 0.63 N +ATOM 125 CA SER C 16 -0.045 -2.417 -4.672 1.00 0.63 C +ATOM 126 C SER C 16 0.297 -1.518 -5.855 1.00 0.63 C +ATOM 127 O SER C 16 0.155 -1.923 -7.011 1.00 0.63 O +ATOM 128 CB SER C 16 -1.560 -2.450 -4.467 1.00 0.63 C +ATOM 129 OG SER C 16 -2.093 -1.137 -4.438 1.00 0.63 O +ATOM 130 N ASP C 17 0.839 -0.313 -5.564 1.00 1.32 N +ATOM 131 CA ASP C 17 1.094 0.654 -6.628 1.00 1.32 C +ATOM 132 C ASP C 17 2.592 0.875 -6.823 1.00 1.32 C +ATOM 133 O ASP C 17 3.296 1.257 -5.885 1.00 1.32 O +ATOM 134 CB ASP C 17 0.402 1.984 -6.321 1.00 1.32 C +ATOM 135 CG ASP C 17 0.397 2.936 -7.504 1.00 1.32 C +ATOM 136 OD1 ASP C 17 1.376 2.949 -8.281 1.00 0.18 O +ATOM 137 OD2 ASP C 17 -0.594 3.682 -7.659 1.00 0.18 O +ATOM 138 N PRO C 18 3.092 0.634 -8.063 1.00 2.08 N +ATOM 139 CA PRO C 18 4.506 0.820 -8.397 1.00 2.08 C +ATOM 140 C PRO C 18 5.021 2.210 -8.030 1.00 2.08 C +ATOM 141 O PRO C 18 6.200 2.369 -7.703 1.00 2.08 O +ATOM 142 CB PRO C 18 4.542 0.607 -9.912 1.00 2.08 C +ATOM 143 CG PRO C 18 3.431 -0.353 -10.190 1.00 2.08 C +ATOM 144 CD PRO C 18 2.230 0.062 -9.388 1.00 2.17 C +ATOM 145 N LYS C 19 4.141 3.164 -8.053 1.00 0.36 N +ATOM 146 CA LYS C 19 4.476 4.559 -7.780 1.00 0.36 C +ATOM 147 C LYS C 19 5.069 4.718 -6.383 1.00 0.36 C +ATOM 148 O LYS C 19 5.792 5.680 -6.116 1.00 0.36 O +ATOM 149 CB LYS C 19 3.240 5.447 -7.929 1.00 0.36 C +ATOM 150 CG LYS C 19 3.500 6.921 -7.652 1.00 0.36 C +ATOM 151 CD LYS C 19 2.232 7.751 -7.806 1.00 0.63 C +ATOM 152 CE LYS C 19 2.491 9.226 -7.534 1.00 0.35 C +ATOM 153 NZ LYS C 19 1.244 10.039 -7.652 1.00 0.56 N +ATOM 154 N TYR C 20 4.821 3.715 -5.498 1.00 1.87 N +ATOM 155 CA TYR C 20 5.246 3.857 -4.110 1.00 1.87 C +ATOM 156 C TYR C 20 6.353 2.865 -3.775 1.00 1.87 C +ATOM 157 O TYR C 20 6.746 2.732 -2.613 1.00 1.87 O +ATOM 158 CB TYR C 20 4.061 3.657 -3.161 1.00 1.87 C +ATOM 159 CG TYR C 20 2.947 4.656 -3.361 1.00 1.87 C +ATOM 160 CD1 TYR C 20 3.080 5.973 -2.928 1.00 1.08 C +ATOM 161 CD2 TYR C 20 1.760 4.285 -3.983 1.00 1.08 C +ATOM 162 CE1 TYR C 20 2.056 6.897 -3.109 1.00 1.08 C +ATOM 163 CE2 TYR C 20 0.729 5.200 -4.169 1.00 1.08 C +ATOM 164 CZ TYR C 20 0.886 6.502 -3.730 1.00 1.08 C +ATOM 165 OH TYR C 20 -0.131 7.412 -3.911 1.00 1.08 O +ATOM 166 N ALA C 21 6.839 2.164 -4.791 1.00 0.73 N +ATOM 167 CA ALA C 21 7.899 1.180 -4.591 1.00 0.73 C +ATOM 168 C ALA C 21 9.148 1.831 -4.005 1.00 0.73 C +ATOM 169 O ALA C 21 9.895 1.195 -3.257 1.00 0.73 O +ATOM 170 CB ALA C 21 8.234 0.484 -5.908 1.00 0.73 C +ATOM 171 N HIS C 22 9.364 3.098 -4.301 1.00 1.43 N +ATOM 172 CA HIS C 22 10.550 3.795 -3.815 1.00 1.43 C +ATOM 173 C HIS C 22 10.450 4.075 -2.319 1.00 1.43 C +ATOM 174 O HIS C 22 11.462 4.329 -1.662 1.00 1.43 O +ATOM 175 CB HIS C 22 10.755 5.103 -4.581 1.00 1.43 C +ATOM 176 CG HIS C 22 9.742 6.154 -4.256 1.00 1.43 C +ATOM 177 ND1 HIS C 22 8.400 6.006 -4.534 1.00 1.05 N +ATOM 178 CD2 HIS C 22 9.877 7.368 -3.672 1.00 1.05 C +ATOM 179 CE1 HIS C 22 7.752 7.088 -4.135 1.00 1.05 C +ATOM 180 NE2 HIS C 22 8.625 7.929 -3.609 1.00 1.05 N +ATOM 181 N ILE C 23 9.217 3.936 -1.731 1.00 1.45 N +ATOM 182 CA ILE C 23 9.090 4.302 -0.325 1.00 1.45 C +ATOM 183 C ILE C 23 8.722 3.069 0.498 1.00 1.45 C +ATOM 184 O ILE C 23 8.972 3.024 1.705 1.00 1.45 O +ATOM 185 CB ILE C 23 8.037 5.415 -0.123 1.00 1.45 C +ATOM 186 CG1 ILE C 23 6.639 4.898 -0.479 1.00 1.45 C +ATOM 187 CG2 ILE C 23 8.392 6.651 -0.954 1.00 1.45 C +ATOM 188 CD1 ILE C 23 5.528 5.917 -0.263 1.00 1.42 C +ATOM 189 N ILE C 24 8.130 2.084 -0.134 1.00 1.56 N +ATOM 190 CA ILE C 24 7.755 0.821 0.492 1.00 1.56 C +ATOM 191 C ILE C 24 7.678 -0.277 -0.567 1.00 1.56 C +ATOM 192 O ILE C 24 6.959 -0.141 -1.559 1.00 1.56 O +ATOM 193 CB ILE C 24 6.408 0.939 1.240 1.00 1.56 C +ATOM 194 CG1 ILE C 24 6.079 -0.375 1.957 1.00 1.56 C +ATOM 195 CG2 ILE C 24 5.287 1.333 0.275 1.00 1.56 C +ATOM 196 CD1 ILE C 24 4.828 -0.312 2.822 1.00 1.37 C +ATOM 197 N ARG C 25 8.433 -1.390 -0.328 1.00 0.84 N +ATOM 198 CA ARG C 25 8.470 -2.438 -1.343 1.00 0.84 C +ATOM 199 C ARG C 25 8.447 -3.822 -0.702 1.00 0.84 C +ATOM 200 O ARG C 25 8.792 -3.974 0.471 1.00 0.84 O +ATOM 201 CB ARG C 25 9.712 -2.289 -2.224 1.00 0.84 C +ATOM 202 CG ARG C 25 11.023 -2.488 -1.480 1.00 0.84 C +ATOM 203 CD ARG C 25 12.222 -2.384 -2.412 1.00 0.68 C +ATOM 204 NE ARG C 25 13.481 -2.554 -1.692 1.00 0.11 N +ATOM 205 CZ ARG C 25 13.971 -3.722 -1.287 1.00 -0.12 C +ATOM 206 NH1 ARG C 25 13.315 -4.852 -1.525 1.00 -0.12 N +ATOM 207 NH2 ARG C 25 15.126 -3.761 -0.639 1.00 -0.12 N +ATOM 208 N TRP C 26 7.891 -4.817 -1.450 1.00 2.00 N +ATOM 209 CA TRP C 26 8.006 -6.191 -0.972 1.00 2.00 C +ATOM 210 C TRP C 26 9.449 -6.678 -1.057 1.00 2.00 C +ATOM 211 O TRP C 26 10.160 -6.367 -2.016 1.00 2.00 O +ATOM 212 CB TRP C 26 7.092 -7.119 -1.777 1.00 2.00 C +ATOM 213 CG TRP C 26 5.630 -6.841 -1.597 1.00 2.00 C +ATOM 214 CD1 TRP C 26 4.778 -6.287 -2.511 1.00 1.61 C +ATOM 215 CD2 TRP C 26 4.850 -7.101 -0.426 1.00 1.61 C +ATOM 216 CE2 TRP C 26 3.530 -6.679 -0.702 1.00 1.61 C +ATOM 217 CE3 TRP C 26 5.138 -7.651 0.830 1.00 1.61 C +ATOM 218 NE1 TRP C 26 3.513 -6.186 -1.979 1.00 1.61 N +ATOM 219 CZ2 TRP C 26 2.500 -6.790 0.235 1.00 1.61 C +ATOM 220 CZ3 TRP C 26 4.111 -7.761 1.761 1.00 1.61 C +ATOM 221 CH2 TRP C 26 2.809 -7.332 1.456 1.00 1.61 C +ATOM 222 N THR C 27 9.874 -7.425 -0.052 1.00 1.64 N +ATOM 223 CA THR C 27 11.232 -7.957 -0.026 1.00 1.64 C +ATOM 224 C THR C 27 11.215 -9.483 -0.020 1.00 1.64 C +ATOM 225 O THR C 27 12.262 -10.120 0.113 1.00 1.64 O +ATOM 226 CB THR C 27 12.009 -7.445 1.201 1.00 1.64 C +ATOM 227 OG1 THR C 27 11.277 -7.764 2.390 1.00 1.64 O +ATOM 228 CG2 THR C 27 12.212 -5.935 1.132 1.00 1.64 C +ATOM 229 N SER C 28 10.069 -10.042 -0.134 1.00 0.25 N +ATOM 230 CA SER C 28 9.868 -11.486 -0.203 1.00 0.25 C +ATOM 231 C SER C 28 8.554 -11.829 -0.897 1.00 0.25 C +ATOM 232 O SER C 28 7.738 -10.944 -1.165 1.00 0.25 O +ATOM 233 CB SER C 28 9.889 -12.098 1.198 1.00 0.25 C +ATOM 234 OG SER C 28 9.550 -13.474 1.151 1.00 0.25 O +ATOM 235 N ASP C 29 8.373 -13.106 -1.218 1.00 0.44 N +ATOM 236 CA ASP C 29 7.139 -13.584 -1.834 1.00 0.44 C +ATOM 237 C ASP C 29 6.228 -14.242 -0.800 1.00 0.44 C +ATOM 238 O ASP C 29 5.389 -15.076 -1.146 1.00 0.44 O +ATOM 239 CB ASP C 29 7.450 -14.568 -2.964 1.00 0.44 C +ATOM 240 CG ASP C 29 8.273 -15.759 -2.503 1.00 0.44 C +ATOM 241 OD1 ASP C 29 9.203 -15.578 -1.688 1.00 -0.42 O +ATOM 242 OD2 ASP C 29 7.990 -16.887 -2.962 1.00 -0.42 O +ATOM 243 N ASP C 30 6.400 -13.790 0.518 1.00 1.12 N +ATOM 244 CA ASP C 30 5.564 -14.422 1.534 1.00 1.12 C +ATOM 245 C ASP C 30 5.129 -13.412 2.593 1.00 1.12 C +ATOM 246 O ASP C 30 4.911 -13.774 3.751 1.00 1.12 O +ATOM 247 CB ASP C 30 6.307 -15.587 2.192 1.00 1.12 C +ATOM 248 CG ASP C 30 7.525 -15.143 2.982 1.00 1.12 C +ATOM 249 OD1 ASP C 30 7.913 -13.958 2.890 1.00 -0.21 O +ATOM 250 OD2 ASP C 30 8.104 -15.986 3.701 1.00 -0.21 O +ATOM 251 N GLY C 31 5.161 -12.073 2.209 1.00 0.49 N +ATOM 252 CA GLY C 31 4.542 -11.109 3.104 1.00 0.49 C +ATOM 253 C GLY C 31 5.524 -10.098 3.664 1.00 0.49 C +ATOM 254 O GLY C 31 5.123 -9.121 4.300 1.00 0.49 O +ATOM 255 N ARG C 32 6.811 -10.281 3.411 1.00 0.85 N +ATOM 256 CA ARG C 32 7.860 -9.414 3.937 1.00 0.85 C +ATOM 257 C ARG C 32 7.967 -8.129 3.123 1.00 0.85 C +ATOM 258 O ARG C 32 7.939 -8.164 1.891 1.00 0.85 O +ATOM 259 CB ARG C 32 9.206 -10.142 3.947 1.00 0.85 C +ATOM 260 CG ARG C 32 9.346 -11.163 5.065 1.00 0.85 C +ATOM 261 CD ARG C 32 10.712 -11.834 5.048 1.00 0.61 C +ATOM 262 NE ARG C 32 10.819 -12.865 6.076 1.00 -0.19 N +ATOM 263 CZ ARG C 32 11.958 -13.429 6.468 1.00 -0.83 C +ATOM 264 NH1 ARG C 32 13.115 -13.071 5.923 1.00 -0.83 N +ATOM 265 NH2 ARG C 32 11.941 -14.358 7.413 1.00 -0.83 N +ATOM 266 N PHE C 33 8.078 -7.002 3.790 1.00 1.95 N +ATOM 267 CA PHE C 33 8.195 -5.713 3.119 1.00 1.95 C +ATOM 268 C PHE C 33 9.129 -4.785 3.888 1.00 1.95 C +ATOM 269 O PHE C 33 9.407 -5.014 5.066 1.00 1.95 O +ATOM 270 CB PHE C 33 6.818 -5.060 2.962 1.00 1.95 C +ATOM 271 CG PHE C 33 6.158 -4.714 4.269 1.00 1.95 C +ATOM 272 CD1 PHE C 33 5.404 -5.659 4.955 1.00 1.52 C +ATOM 273 CD2 PHE C 33 6.292 -3.443 4.813 1.00 1.52 C +ATOM 274 CE1 PHE C 33 4.792 -5.341 6.165 1.00 1.52 C +ATOM 275 CE2 PHE C 33 5.683 -3.118 6.022 1.00 1.52 C +ATOM 276 CZ PHE C 33 4.933 -4.069 6.696 1.00 1.52 C +ATOM 277 N ARG C 34 9.583 -3.717 3.195 1.00 0.88 N +ATOM 278 CA ARG C 34 10.522 -2.791 3.819 1.00 0.88 C +ATOM 279 C ARG C 34 10.136 -1.344 3.532 1.00 0.88 C +ATOM 280 O ARG C 34 9.826 -0.993 2.392 1.00 0.88 O +ATOM 281 CB ARG C 34 11.947 -3.060 3.331 1.00 0.88 C +ATOM 282 CG ARG C 34 12.992 -2.143 3.947 1.00 0.88 C +ATOM 283 CD ARG C 34 14.398 -2.502 3.486 1.00 0.63 C +ATOM 284 NE ARG C 34 15.388 -1.553 3.988 1.00 -0.03 N +ATOM 285 CZ ARG C 34 15.730 -0.421 3.380 1.00 -0.44 C +ATOM 286 NH1 ARG C 34 15.165 -0.072 2.229 1.00 -0.44 N +ATOM 287 NH2 ARG C 34 16.643 0.370 3.925 1.00 -0.44 N +ATOM 288 N LEU C 35 10.065 -0.545 4.611 1.00 1.00 N +ATOM 289 CA LEU C 35 9.837 0.890 4.475 1.00 1.00 C +ATOM 290 C LEU C 35 11.114 1.605 4.046 1.00 1.00 C +ATOM 291 O LEU C 35 11.879 2.077 4.890 1.00 1.00 O +ATOM 292 CB LEU C 35 9.326 1.479 5.793 1.00 1.00 C +ATOM 293 CG LEU C 35 8.032 0.880 6.346 1.00 1.00 C +ATOM 294 CD1 LEU C 35 7.736 1.447 7.731 1.00 0.19 C +ATOM 295 CD2 LEU C 35 6.870 1.144 5.395 1.00 0.19 C +ATOM 296 N VAL C 36 11.331 1.680 2.739 1.00 1.40 N +ATOM 297 CA VAL C 36 12.523 2.307 2.177 1.00 1.40 C +ATOM 298 C VAL C 36 12.592 3.769 2.612 1.00 1.40 C +ATOM 299 O VAL C 36 13.667 4.275 2.941 1.00 1.40 O +ATOM 300 CB VAL C 36 12.543 2.209 0.635 1.00 1.40 C +ATOM 301 CG1 VAL C 36 13.829 2.809 0.072 1.00 1.40 C +ATOM 302 CG2 VAL C 36 12.389 0.755 0.192 1.00 1.40 C +ATOM 303 N LYS C 37 11.520 4.454 2.519 1.00 1.05 N +ATOM 304 CA LYS C 37 11.324 5.820 2.996 1.00 1.05 C +ATOM 305 C LYS C 37 10.273 5.872 4.101 1.00 1.05 C +ATOM 306 O LYS C 37 9.130 6.265 3.860 1.00 1.05 O +ATOM 307 CB LYS C 37 10.917 6.738 1.842 1.00 1.05 C +ATOM 308 CG LYS C 37 11.992 6.911 0.779 1.00 1.05 C +ATOM 309 CD LYS C 37 13.162 7.737 1.297 1.00 0.76 C +ATOM 310 CE LYS C 37 14.199 7.982 0.209 1.00 0.62 C +ATOM 311 NZ LYS C 37 15.356 8.779 0.716 1.00 0.14 N +ATOM 312 N PRO C 38 10.657 5.573 5.301 1.00 2.05 N +ATOM 313 CA PRO C 38 9.828 5.395 6.496 1.00 2.05 C +ATOM 314 C PRO C 38 9.087 6.669 6.896 1.00 2.05 C +ATOM 315 O PRO C 38 7.892 6.623 7.200 1.00 2.05 O +ATOM 316 CB PRO C 38 10.841 4.993 7.571 1.00 2.05 C +ATOM 317 CG PRO C 38 12.124 5.630 7.145 1.00 2.05 C +ATOM 318 CD PRO C 38 12.274 5.454 5.661 1.00 2.09 C +ATOM 319 N GLU C 39 9.793 7.799 6.912 1.00 1.02 N +ATOM 320 CA GLU C 39 9.163 9.073 7.247 1.00 1.02 C +ATOM 321 C GLU C 39 8.224 9.533 6.136 1.00 1.02 C +ATOM 322 O GLU C 39 7.226 10.208 6.399 1.00 1.02 O +ATOM 323 CB GLU C 39 10.224 10.143 7.516 1.00 1.02 C +ATOM 324 CG GLU C 39 11.005 9.926 8.804 1.00 1.02 C +ATOM 325 CD GLU C 39 10.153 10.074 10.055 1.00 1.18 C +ATOM 326 OE1 GLU C 39 10.635 9.740 11.161 1.00 0.17 O +ATOM 327 OE2 GLU C 39 8.994 10.528 9.927 1.00 0.17 O +ATOM 328 N GLU C 40 8.578 9.220 4.869 1.00 -0.16 N +ATOM 329 CA GLU C 40 7.668 9.576 3.785 1.00 -0.16 C +ATOM 330 C GLU C 40 6.363 8.791 3.880 1.00 -0.16 C +ATOM 331 O GLU C 40 5.282 9.345 3.668 1.00 -0.16 O +ATOM 332 CB GLU C 40 8.329 9.333 2.426 1.00 -0.16 C +ATOM 333 CG GLU C 40 7.628 10.028 1.268 1.00 -0.16 C +ATOM 334 CD GLU C 40 8.317 9.809 -0.070 1.00 0.44 C +ATOM 335 OE1 GLU C 40 8.617 8.643 -0.414 1.00 0.04 O +ATOM 336 OE2 GLU C 40 8.559 10.811 -0.779 1.00 0.04 O +ATOM 337 N VAL C 41 6.444 7.472 4.187 1.00 1.76 N +ATOM 338 CA VAL C 41 5.245 6.659 4.362 1.00 1.76 C +ATOM 339 C VAL C 41 4.419 7.200 5.527 1.00 1.76 C +ATOM 340 O VAL C 41 3.188 7.239 5.458 1.00 1.76 O +ATOM 341 CB VAL C 41 5.597 5.174 4.602 1.00 1.76 C +ATOM 342 CG1 VAL C 41 4.347 4.375 4.966 1.00 1.76 C +ATOM 343 CG2 VAL C 41 6.275 4.580 3.369 1.00 1.76 C +ATOM 344 N ALA C 42 5.072 7.670 6.585 1.00 1.17 N +ATOM 345 CA ALA C 42 4.412 8.161 7.792 1.00 1.17 C +ATOM 346 C ALA C 42 3.653 9.455 7.514 1.00 1.17 C +ATOM 347 O ALA C 42 2.550 9.658 8.028 1.00 1.17 O +ATOM 348 CB ALA C 42 5.433 8.375 8.907 1.00 1.17 C +ATOM 349 N LYS C 43 4.297 10.361 6.747 1.00 0.54 N +ATOM 350 CA LYS C 43 3.610 11.592 6.367 1.00 0.54 C +ATOM 351 C LYS C 43 2.361 11.293 5.544 1.00 0.54 C +ATOM 352 O LYS C 43 1.320 11.926 5.732 1.00 0.54 O +ATOM 353 CB LYS C 43 4.548 12.510 5.581 1.00 0.54 C +ATOM 354 CG LYS C 43 3.912 13.824 5.152 1.00 0.54 C +ATOM 355 CD LYS C 43 4.885 14.680 4.352 1.00 0.35 C +ATOM 356 CE LYS C 43 4.259 16.008 3.947 1.00 0.37 C +ATOM 357 NZ LYS C 43 5.197 16.837 3.132 1.00 0.23 N +ATOM 358 N LEU C 44 2.466 10.309 4.638 1.00 0.15 N +ATOM 359 CA LEU C 44 1.354 9.894 3.790 1.00 0.15 C +ATOM 360 C LEU C 44 0.210 9.335 4.629 1.00 0.15 C +ATOM 361 O LEU C 44 -0.962 9.541 4.305 1.00 0.15 O +ATOM 362 CB LEU C 44 1.817 8.847 2.774 1.00 0.15 C +ATOM 363 CG LEU C 44 2.459 9.382 1.493 1.00 0.15 C +ATOM 364 CD1 LEU C 44 2.819 8.231 0.559 1.00 0.34 C +ATOM 365 CD2 LEU C 44 1.527 10.369 0.799 1.00 0.34 C +ATOM 366 N TRP C 45 0.578 8.580 5.679 1.00 1.74 N +ATOM 367 CA TRP C 45 -0.403 8.025 6.606 1.00 1.74 C +ATOM 368 C TRP C 45 -1.095 9.132 7.394 1.00 1.74 C +ATOM 369 O TRP C 45 -2.311 9.091 7.598 1.00 1.74 O +ATOM 370 CB TRP C 45 0.264 7.037 7.567 1.00 1.74 C +ATOM 371 CG TRP C 45 -0.638 6.548 8.661 1.00 1.74 C +ATOM 372 CD1 TRP C 45 -0.442 6.674 10.008 1.00 1.29 C +ATOM 373 CD2 TRP C 45 -1.876 5.850 8.498 1.00 1.29 C +ATOM 374 CE2 TRP C 45 -2.379 5.584 9.791 1.00 1.29 C +ATOM 375 CE3 TRP C 45 -2.611 5.424 7.383 1.00 1.29 C +ATOM 376 NE1 TRP C 45 -1.486 6.096 10.693 1.00 1.29 N +ATOM 377 CZ2 TRP C 45 -3.585 4.910 9.999 1.00 1.29 C +ATOM 378 CZ3 TRP C 45 -3.811 4.754 7.593 1.00 1.29 C +ATOM 379 CH2 TRP C 45 -4.284 4.505 8.892 1.00 1.29 C +ATOM 380 N GLY C 46 -0.308 10.124 7.841 1.00 0.64 N +ATOM 381 CA GLY C 46 -0.893 11.245 8.559 1.00 0.64 C +ATOM 382 C GLY C 46 -1.846 12.065 7.710 1.00 0.64 C +ATOM 383 O GLY C 46 -2.828 12.609 8.220 1.00 0.64 O +ATOM 384 N GLU C 47 -1.495 12.245 6.400 1.00 0.87 N +ATOM 385 CA GLU C 47 -2.429 12.931 5.512 1.00 0.87 C +ATOM 386 C GLU C 47 -3.743 12.164 5.392 1.00 0.87 C +ATOM 387 O GLU C 47 -4.822 12.757 5.448 1.00 0.87 O +ATOM 388 CB GLU C 47 -1.807 13.129 4.127 1.00 0.87 C +ATOM 389 CG GLU C 47 -0.641 14.106 4.110 1.00 0.87 C +ATOM 390 CD GLU C 47 0.031 14.215 2.751 1.00 0.85 C +ATOM 391 OE1 GLU C 47 1.013 14.980 2.619 1.00 -0.13 O +ATOM 392 OE2 GLU C 47 -0.430 13.531 1.810 1.00 -0.13 O +ATOM 393 N GLU C 48 -3.652 10.857 5.295 1.00 1.00 N +ATOM 394 CA GLU C 48 -4.813 9.987 5.133 1.00 1.00 C +ATOM 395 C GLU C 48 -5.705 10.021 6.371 1.00 1.00 C +ATOM 396 O GLU C 48 -6.931 10.081 6.258 1.00 1.00 O +ATOM 397 CB GLU C 48 -4.372 8.550 4.841 1.00 1.00 C +ATOM 398 CG GLU C 48 -5.518 7.618 4.476 1.00 1.00 C +ATOM 399 CD GLU C 48 -6.064 7.858 3.077 1.00 1.07 C +ATOM 400 OE1 GLU C 48 -7.128 7.293 2.736 1.00 0.23 O +ATOM 401 OE2 GLU C 48 -5.421 8.615 2.316 1.00 0.23 O +ATOM 402 N LYS C 49 -5.096 10.033 7.564 1.00 1.14 N +ATOM 403 CA LYS C 49 -5.845 9.991 8.817 1.00 1.14 C +ATOM 404 C LYS C 49 -6.035 11.392 9.391 1.00 1.14 C +ATOM 405 O LYS C 49 -6.668 11.560 10.436 1.00 1.14 O +ATOM 406 CB LYS C 49 -5.136 9.098 9.836 1.00 1.14 C +ATOM 407 CG LYS C 49 -5.002 7.647 9.401 1.00 1.14 C +ATOM 408 CD LYS C 49 -6.358 7.034 9.074 1.00 0.84 C +ATOM 409 CE LYS C 49 -7.185 6.802 10.332 1.00 0.05 C +ATOM 410 NZ LYS C 49 -8.506 6.180 10.019 1.00 0.67 N +ATOM 411 N GLY C 50 -5.478 12.386 8.720 1.00 0.14 N +ATOM 412 CA GLY C 50 -5.598 13.761 9.178 1.00 0.14 C +ATOM 413 C GLY C 50 -4.817 14.037 10.449 1.00 0.14 C +ATOM 414 O GLY C 50 -5.292 14.752 11.333 1.00 0.14 O +ATOM 415 N LYS C 51 -3.661 13.439 10.632 1.00 0.68 N +ATOM 416 CA LYS C 51 -2.727 13.671 11.730 1.00 0.68 C +ATOM 417 C LYS C 51 -1.421 14.275 11.222 1.00 0.68 C +ATOM 418 O LYS C 51 -0.439 13.559 11.013 1.00 0.68 O +ATOM 419 CB LYS C 51 -2.445 12.368 12.479 1.00 0.68 C +ATOM 420 CG LYS C 51 -3.683 11.718 13.079 1.00 0.68 C +ATOM 421 CD LYS C 51 -3.342 10.414 13.788 1.00 0.06 C +ATOM 422 CE LYS C 51 -4.581 9.759 14.383 1.00 0.40 C +ATOM 423 NZ LYS C 51 -4.254 8.474 15.070 1.00 0.23 N +ATOM 424 N PRO C 52 -1.309 15.563 11.112 1.00 1.74 N +ATOM 425 CA PRO C 52 -0.212 16.345 10.537 1.00 1.74 C +ATOM 426 C PRO C 52 1.117 16.110 11.251 1.00 1.74 C +ATOM 427 O PRO C 52 2.181 16.369 10.684 1.00 1.74 O +ATOM 428 CB PRO C 52 -0.679 17.792 10.715 1.00 1.74 C +ATOM 429 CG PRO C 52 -1.560 17.763 11.922 1.00 1.74 C +ATOM 430 CD PRO C 52 -2.440 16.549 11.841 1.00 1.85 C +ATOM 431 N LYS C 53 1.058 15.582 12.469 1.00 0.63 N +ATOM 432 CA LYS C 53 2.297 15.396 13.219 1.00 0.63 C +ATOM 433 C LYS C 53 2.730 13.933 13.211 1.00 0.63 C +ATOM 434 O LYS C 53 3.609 13.536 13.979 1.00 0.63 O +ATOM 435 CB LYS C 53 2.132 15.886 14.658 1.00 0.63 C +ATOM 436 CG LYS C 53 1.957 17.392 14.784 1.00 0.63 C +ATOM 437 CD LYS C 53 1.917 17.831 16.242 1.00 0.13 C +ATOM 438 CE LYS C 53 1.769 19.341 16.368 1.00 0.35 C +ATOM 439 NZ LYS C 53 1.717 19.775 17.796 1.00 0.33 N +ATOM 440 N MET C 54 2.102 13.143 12.338 1.00 1.31 N +ATOM 441 CA MET C 54 2.438 11.727 12.221 1.00 1.31 C +ATOM 442 C MET C 54 3.867 11.546 11.721 1.00 1.31 C +ATOM 443 O MET C 54 4.312 12.267 10.826 1.00 1.31 O +ATOM 444 CB MET C 54 1.461 11.018 11.281 1.00 1.31 C +ATOM 445 CG MET C 54 1.746 9.535 11.106 1.00 1.31 C +ATOM 446 SD MET C 54 1.700 8.618 12.694 1.00 1.06 S +ATOM 447 CE MET C 54 -0.052 8.810 13.124 1.00 0.53 C +ATOM 448 N ASN C 55 4.600 10.705 12.297 1.00 1.26 N +ATOM 449 CA ASN C 55 5.947 10.331 11.880 1.00 1.26 C +ATOM 450 C ASN C 55 6.186 8.832 12.037 1.00 1.26 C +ATOM 451 O ASN C 55 5.304 8.103 12.493 1.00 1.26 O +ATOM 452 CB ASN C 55 6.992 11.121 12.670 1.00 1.26 C +ATOM 453 CG ASN C 55 6.806 10.998 14.170 1.00 1.26 C +ATOM 454 OD1 ASN C 55 6.609 9.900 14.695 1.00 0.21 O +ATOM 455 ND2 ASN C 55 6.869 12.125 14.869 1.00 0.21 N +ATOM 456 N TRP C 56 7.365 8.386 11.688 1.00 1.16 N +ATOM 457 CA TRP C 56 7.657 6.957 11.734 1.00 1.16 C +ATOM 458 C TRP C 56 7.709 6.458 13.174 1.00 1.16 C +ATOM 459 O TRP C 56 7.412 5.292 13.445 1.00 1.16 O +ATOM 460 CB TRP C 56 8.982 6.655 11.028 1.00 1.16 C +ATOM 461 CG TRP C 56 9.488 5.262 11.252 1.00 1.16 C +ATOM 462 CD1 TRP C 56 10.681 4.898 11.812 1.00 0.45 C +ATOM 463 CD2 TRP C 56 8.815 4.045 10.915 1.00 0.45 C +ATOM 464 CE2 TRP C 56 9.660 2.980 11.300 1.00 0.45 C +ATOM 465 CE3 TRP C 56 7.579 3.751 10.324 1.00 0.45 C +ATOM 466 NE1 TRP C 56 10.790 3.527 11.844 1.00 0.45 N +ATOM 467 CZ2 TRP C 56 9.306 1.642 11.113 1.00 0.45 C +ATOM 468 CZ3 TRP C 56 7.229 2.418 10.139 1.00 0.45 C +ATOM 469 CH2 TRP C 56 8.091 1.382 10.533 1.00 0.45 C +ATOM 470 N LYS C 57 8.128 7.345 14.102 1.00 0.18 N +ATOM 471 CA LYS C 57 8.156 6.952 15.508 1.00 0.18 C +ATOM 472 C LYS C 57 6.808 6.390 15.949 1.00 0.18 C +ATOM 473 O LYS C 57 6.727 5.253 16.418 1.00 0.18 O +ATOM 474 CB LYS C 57 8.542 8.140 16.390 1.00 0.18 C +ATOM 475 CG LYS C 57 8.705 7.792 17.862 1.00 0.18 C +ATOM 476 CD LYS C 57 8.914 9.038 18.712 1.00 -0.01 C +ATOM 477 CE LYS C 57 9.106 8.688 20.182 1.00 0.23 C +ATOM 478 NZ LYS C 57 9.291 9.909 21.022 1.00 -0.00 N +ATOM 479 N ASN C 58 5.761 7.159 15.738 1.00 1.08 N +ATOM 480 CA ASN C 58 4.413 6.796 16.162 1.00 1.08 C +ATOM 481 C ASN C 58 3.807 5.730 15.253 1.00 1.08 C +ATOM 482 O ASN C 58 3.035 4.885 15.709 1.00 1.08 O +ATOM 483 CB ASN C 58 3.513 8.032 16.204 1.00 1.08 C +ATOM 484 CG ASN C 58 3.958 9.045 17.241 1.00 1.08 C +ATOM 485 OD1 ASN C 58 4.241 8.692 18.389 1.00 0.14 O +ATOM 486 ND2 ASN C 58 4.025 10.310 16.844 1.00 0.14 N +ATOM 487 N MET C 59 4.099 5.784 13.926 1.00 0.76 N +ATOM 488 CA MET C 59 3.596 4.726 13.054 1.00 0.76 C +ATOM 489 C MET C 59 4.142 3.367 13.477 1.00 0.76 C +ATOM 490 O MET C 59 3.405 2.380 13.513 1.00 0.76 O +ATOM 491 CB MET C 59 3.966 5.008 11.597 1.00 0.76 C +ATOM 492 CG MET C 59 3.375 4.013 10.611 1.00 0.76 C +ATOM 493 SD MET C 59 3.780 4.424 8.869 1.00 0.65 S +ATOM 494 CE MET C 59 5.460 3.747 8.763 1.00 -0.60 C +ATOM 495 N HIS C 60 5.446 3.337 13.778 1.00 1.42 N +ATOM 496 CA HIS C 60 6.062 2.097 14.238 1.00 1.42 C +ATOM 497 C HIS C 60 5.412 1.603 15.526 1.00 1.42 C +ATOM 498 O HIS C 60 5.302 0.395 15.748 1.00 1.42 O +ATOM 499 CB HIS C 60 7.565 2.291 14.450 1.00 1.42 C +ATOM 500 CG HIS C 60 8.254 1.084 15.001 1.00 1.42 C +ATOM 501 ND1 HIS C 60 8.328 -0.109 14.314 1.00 0.78 N +ATOM 502 CD2 HIS C 60 8.903 0.888 16.173 1.00 0.78 C +ATOM 503 CE1 HIS C 60 8.994 -0.988 15.043 1.00 0.78 C +ATOM 504 NE2 HIS C 60 9.354 -0.409 16.176 1.00 0.78 N +ATOM 505 N LYS C 61 4.997 2.529 16.435 1.00 0.62 N +ATOM 506 CA LYS C 61 4.311 2.062 17.636 1.00 0.62 C +ATOM 507 C LYS C 61 3.024 1.322 17.282 1.00 0.62 C +ATOM 508 O LYS C 61 2.678 0.327 17.921 1.00 0.62 O +ATOM 509 CB LYS C 61 4.001 3.235 18.567 1.00 0.62 C +ATOM 510 CG LYS C 61 5.221 3.792 19.287 1.00 0.62 C +ATOM 511 CD LYS C 61 4.838 4.904 20.256 1.00 0.62 C +ATOM 512 CE LYS C 61 6.065 5.521 20.913 1.00 0.54 C +ATOM 513 NZ LYS C 61 5.696 6.615 21.860 1.00 0.51 N +ATOM 514 N ALA C 62 2.298 1.847 16.272 1.00 0.64 N +ATOM 515 CA ALA C 62 1.086 1.187 15.794 1.00 0.64 C +ATOM 516 C ALA C 62 1.404 -0.186 15.209 1.00 0.64 C +ATOM 517 O ALA C 62 0.626 -1.130 15.367 1.00 0.64 O +ATOM 518 CB ALA C 62 0.382 2.055 14.754 1.00 0.64 C +ATOM 519 N LEU C 63 2.536 -0.275 14.471 1.00 1.52 N +ATOM 520 CA LEU C 63 2.934 -1.583 13.961 1.00 1.52 C +ATOM 521 C LEU C 63 3.232 -2.545 15.106 1.00 1.52 C +ATOM 522 O LEU C 63 2.895 -3.729 15.032 1.00 1.52 O +ATOM 523 CB LEU C 63 4.161 -1.454 13.055 1.00 1.52 C +ATOM 524 CG LEU C 63 3.941 -0.759 11.710 1.00 1.52 C +ATOM 525 CD1 LEU C 63 5.235 -0.744 10.903 1.00 1.11 C +ATOM 526 CD2 LEU C 63 2.826 -1.447 10.929 1.00 1.11 C +ATOM 527 N ARG C 64 3.831 -2.037 16.165 1.00 0.60 N +ATOM 528 CA ARG C 64 4.197 -2.873 17.304 1.00 0.60 C +ATOM 529 C ARG C 64 2.958 -3.444 17.985 1.00 0.60 C +ATOM 530 O ARG C 64 3.008 -4.530 18.567 1.00 0.60 O +ATOM 531 CB ARG C 64 5.027 -2.075 18.312 1.00 0.60 C +ATOM 532 CG ARG C 64 6.475 -1.872 17.893 1.00 0.60 C +ATOM 533 CD ARG C 64 7.286 -1.186 18.983 1.00 -0.17 C +ATOM 534 NE ARG C 64 7.647 -2.113 20.052 1.00 -0.89 N +ATOM 535 CZ ARG C 64 8.287 -1.773 21.167 1.00 -0.52 C +ATOM 536 NH1 ARG C 64 8.650 -0.514 21.383 1.00 -0.52 N +ATOM 537 NH2 ARG C 64 8.566 -2.698 22.074 1.00 -0.52 N +ATOM 538 N GLY C 65 1.851 -2.669 17.952 1.00 1.16 N +ATOM 539 CA GLY C 65 0.602 -3.202 18.471 1.00 1.16 C +ATOM 540 C GLY C 65 0.068 -4.368 17.661 1.00 1.16 C +ATOM 541 O GLY C 65 -0.728 -5.165 18.160 1.00 1.16 O +ATOM 542 N TYR C 66 0.506 -4.481 16.405 1.00 1.82 N +ATOM 543 CA TYR C 66 0.065 -5.565 15.534 1.00 1.82 C +ATOM 544 C TYR C 66 0.766 -6.870 15.890 1.00 1.82 C +ATOM 545 O TYR C 66 0.321 -7.950 15.492 1.00 1.82 O +ATOM 546 CB TYR C 66 0.326 -5.216 14.066 1.00 1.82 C +ATOM 547 CG TYR C 66 -0.662 -4.230 13.491 1.00 1.82 C +ATOM 548 CD1 TYR C 66 -2.002 -4.256 13.871 1.00 0.54 C +ATOM 549 CD2 TYR C 66 -0.258 -3.272 12.568 1.00 0.54 C +ATOM 550 CE1 TYR C 66 -2.917 -3.351 13.342 1.00 0.54 C +ATOM 551 CE2 TYR C 66 -1.164 -2.362 12.033 1.00 0.54 C +ATOM 552 CZ TYR C 66 -2.489 -2.408 12.426 1.00 0.54 C +ATOM 553 OH TYR C 66 -3.390 -1.510 11.900 1.00 0.54 O +ATOM 554 N LYS C 67 1.907 -6.782 16.613 1.00 0.00 N +ATOM 555 CA LYS C 67 2.606 -7.999 17.015 1.00 0.00 C +ATOM 556 C LYS C 67 1.703 -8.900 17.853 1.00 0.00 C +ATOM 557 O LYS C 67 1.679 -10.117 17.659 1.00 0.00 O +ATOM 558 CB LYS C 67 3.875 -7.656 17.796 1.00 0.00 C +ATOM 559 CG LYS C 67 4.717 -8.867 18.171 1.00 0.00 C +ATOM 560 CD LYS C 67 5.913 -8.472 19.029 1.00 0.25 C +ATOM 561 CE LYS C 67 6.772 -9.679 19.381 1.00 0.48 C +ATOM 562 NZ LYS C 67 7.929 -9.301 20.247 1.00 0.33 N +ATOM 563 N LYS C 68 1.008 -8.269 18.792 1.00 -0.29 N +ATOM 564 CA LYS C 68 0.084 -8.964 19.684 1.00 -0.29 C +ATOM 565 C LYS C 68 -1.105 -9.528 18.912 1.00 -0.29 C +ATOM 566 O LYS C 68 -1.554 -10.645 19.182 1.00 -0.29 O +ATOM 567 CB LYS C 68 -0.405 -8.025 20.788 1.00 -0.29 C +ATOM 568 CG LYS C 68 0.712 -7.416 21.622 1.00 -0.29 C +ATOM 569 CD LYS C 68 0.162 -6.510 22.716 1.00 0.13 C +ATOM 570 CE LYS C 68 1.278 -5.796 23.466 1.00 0.19 C +ATOM 571 NZ LYS C 68 0.743 -4.896 24.531 1.00 0.34 N +ATOM 572 N LYS C 69 -1.576 -8.751 17.952 1.00 1.01 N +ATOM 573 CA LYS C 69 -2.733 -9.109 17.137 1.00 1.01 C +ATOM 574 C LYS C 69 -2.362 -10.147 16.081 1.00 1.01 C +ATOM 575 O LYS C 69 -3.240 -10.744 15.455 1.00 1.01 O +ATOM 576 CB LYS C 69 -3.322 -7.867 16.467 1.00 1.01 C +ATOM 577 CG LYS C 69 -3.780 -6.794 17.444 1.00 1.01 C +ATOM 578 CD LYS C 69 -4.307 -5.564 16.717 1.00 0.80 C +ATOM 579 CE LYS C 69 -4.799 -4.504 17.694 1.00 0.79 C +ATOM 580 NZ LYS C 69 -5.285 -3.282 16.987 1.00 0.45 N +ATOM 581 N LYS C 70 -1.090 -10.322 15.872 1.00 0.54 N +ATOM 582 CA LYS C 70 -0.596 -11.309 14.916 1.00 0.54 C +ATOM 583 C LYS C 70 -0.944 -10.911 13.485 1.00 0.54 C +ATOM 584 O LYS C 70 -1.239 -11.769 12.650 1.00 0.54 O +ATOM 585 CB LYS C 70 -1.168 -12.692 15.229 1.00 0.54 C +ATOM 586 CG LYS C 70 -0.682 -13.280 16.545 1.00 0.54 C +ATOM 587 CD LYS C 70 -1.237 -14.681 16.771 1.00 -0.08 C +ATOM 588 CE LYS C 70 -0.813 -15.240 18.122 1.00 0.38 C +ATOM 589 NZ LYS C 70 -1.364 -16.609 18.353 1.00 0.31 N +ATOM 590 N ILE C 71 -0.974 -9.618 13.228 1.00 1.42 N +ATOM 591 CA ILE C 71 -1.207 -9.113 11.879 1.00 1.42 C +ATOM 592 C ILE C 71 0.129 -8.886 11.175 1.00 1.42 C +ATOM 593 O ILE C 71 0.295 -9.256 10.010 1.00 1.42 O +ATOM 594 CB ILE C 71 -2.031 -7.806 11.900 1.00 1.42 C +ATOM 595 CG1 ILE C 71 -3.386 -8.040 12.579 1.00 1.42 C +ATOM 596 CG2 ILE C 71 -2.217 -7.262 10.480 1.00 1.42 C +ATOM 597 CD1 ILE C 71 -4.251 -6.791 12.679 1.00 1.08 C +ATOM 598 N ILE C 72 1.051 -8.288 11.905 1.00 1.54 N +ATOM 599 CA ILE C 72 2.390 -7.989 11.409 1.00 1.54 C +ATOM 600 C ILE C 72 3.418 -8.257 12.505 1.00 1.54 C +ATOM 601 O ILE C 72 3.155 -8.015 13.685 1.00 1.54 O +ATOM 602 CB ILE C 72 2.498 -6.527 10.919 1.00 1.54 C +ATOM 603 CG1 ILE C 72 1.667 -6.328 9.646 1.00 1.54 C +ATOM 604 CG2 ILE C 72 3.961 -6.143 10.683 1.00 1.54 C +ATOM 605 CD1 ILE C 72 1.658 -4.896 9.131 1.00 1.42 C +ATOM 606 N GLU C 73 4.501 -8.835 12.159 1.00 0.86 N +ATOM 607 CA GLU C 73 5.657 -9.043 13.026 1.00 0.86 C +ATOM 608 C GLU C 73 6.888 -8.322 12.486 1.00 0.86 C +ATOM 609 O GLU C 73 6.922 -7.930 11.318 1.00 0.86 O +ATOM 610 CB GLU C 73 5.950 -10.537 13.183 1.00 0.86 C +ATOM 611 CG GLU C 73 6.253 -11.246 11.871 1.00 0.86 C +ATOM 612 CD GLU C 73 6.437 -12.747 12.029 1.00 0.83 C +ATOM 613 OE1 GLU C 73 7.284 -13.173 12.847 1.00 -0.29 O +ATOM 614 OE2 GLU C 73 5.728 -13.504 11.328 1.00 -0.29 O +ATOM 615 N THR C 74 7.856 -8.091 13.355 1.00 0.59 N +ATOM 616 CA THR C 74 9.099 -7.454 12.934 1.00 0.59 C +ATOM 617 C THR C 74 10.080 -8.488 12.389 1.00 0.59 C +ATOM 618 O THR C 74 10.120 -9.625 12.865 1.00 0.59 O +ATOM 619 CB THR C 74 9.754 -6.684 14.096 1.00 0.59 C +ATOM 620 OG1 THR C 74 8.849 -5.676 14.564 1.00 0.59 O +ATOM 621 CG2 THR C 74 11.053 -6.020 13.653 1.00 0.59 C +ATOM 622 N VAL C 75 10.704 -8.230 11.207 1.00 1.49 N +ATOM 623 CA VAL C 75 11.859 -9.038 10.829 1.00 1.49 C +ATOM 624 C VAL C 75 13.076 -8.615 11.649 1.00 1.49 C +ATOM 625 O VAL C 75 13.628 -7.532 11.439 1.00 1.49 O +ATOM 626 CB VAL C 75 12.166 -8.919 9.319 1.00 1.49 C +ATOM 627 CG1 VAL C 75 13.427 -9.703 8.961 1.00 1.49 C +ATOM 628 CG2 VAL C 75 10.977 -9.408 8.494 1.00 1.49 C +ATOM 629 N LYS C 76 13.545 -9.435 12.511 1.00 0.15 N +ATOM 630 CA LYS C 76 14.576 -9.143 13.503 1.00 0.15 C +ATOM 631 C LYS C 76 15.910 -8.828 12.833 1.00 0.15 C +ATOM 632 O LYS C 76 16.331 -9.534 11.914 1.00 0.15 O +ATOM 633 CB LYS C 76 14.739 -10.317 14.470 1.00 0.15 C +ATOM 634 CG LYS C 76 13.535 -10.549 15.370 1.00 0.15 C +ATOM 635 CD LYS C 76 13.762 -11.721 16.317 1.00 -0.05 C +ATOM 636 CE LYS C 76 12.554 -11.960 17.212 1.00 0.38 C +ATOM 637 NZ LYS C 76 12.773 -13.107 18.144 1.00 0.30 N +ATOM 638 N GLY C 77 16.521 -7.737 13.216 1.00 0.54 N +ATOM 639 CA GLY C 77 17.860 -7.362 12.789 1.00 0.54 C +ATOM 640 C GLY C 77 17.910 -6.851 11.361 1.00 0.54 C +ATOM 641 O GLY C 77 18.945 -6.945 10.699 1.00 0.54 O +ATOM 642 N LYS C 78 16.830 -6.358 10.858 1.00 0.80 N +ATOM 643 CA LYS C 78 16.718 -5.771 9.526 1.00 0.80 C +ATOM 644 C LYS C 78 15.920 -4.471 9.563 1.00 0.80 C +ATOM 645 O LYS C 78 14.691 -4.488 9.476 1.00 0.80 O +ATOM 646 CB LYS C 78 16.066 -6.758 8.557 1.00 0.80 C +ATOM 647 CG LYS C 78 16.914 -7.987 8.261 1.00 0.80 C +ATOM 648 CD LYS C 78 16.387 -8.751 7.053 1.00 -0.26 C +ATOM 649 CE LYS C 78 17.247 -9.969 6.743 1.00 0.62 C +ATOM 650 NZ LYS C 78 16.733 -10.724 5.561 1.00 0.15 N +ATOM 651 N PRO C 79 16.619 -3.382 9.667 1.00 1.55 N +ATOM 652 CA PRO C 79 16.029 -2.045 9.769 1.00 1.55 C +ATOM 653 C PRO C 79 14.914 -1.814 8.752 1.00 1.55 C +ATOM 654 O PRO C 79 15.081 -2.115 7.567 1.00 1.55 O +ATOM 655 CB PRO C 79 17.215 -1.115 9.501 1.00 1.55 C +ATOM 656 CG PRO C 79 18.399 -1.834 10.060 1.00 1.55 C +ATOM 657 CD PRO C 79 18.293 -3.286 9.692 1.00 1.55 C +ATOM 658 N TYR C 80 13.769 -1.437 9.215 1.00 1.39 N +ATOM 659 CA TYR C 80 12.615 -0.972 8.454 1.00 1.39 C +ATOM 660 C TYR C 80 11.902 -2.137 7.778 1.00 1.39 C +ATOM 661 O TYR C 80 10.966 -1.933 7.001 1.00 1.39 O +ATOM 662 CB TYR C 80 13.043 0.058 7.405 1.00 1.39 C +ATOM 663 CG TYR C 80 13.846 1.204 7.971 1.00 1.39 C +ATOM 664 CD1 TYR C 80 13.267 2.120 8.846 1.00 1.00 C +ATOM 665 CD2 TYR C 80 15.184 1.374 7.632 1.00 1.00 C +ATOM 666 CE1 TYR C 80 14.002 3.179 9.369 1.00 1.00 C +ATOM 667 CE2 TYR C 80 15.929 2.429 8.149 1.00 1.00 C +ATOM 668 CZ TYR C 80 15.330 3.324 9.016 1.00 1.00 C +ATOM 669 OH TYR C 80 16.062 4.371 9.531 1.00 1.00 O +ATOM 670 N GLU C 81 12.317 -3.366 8.096 1.00 -0.13 N +ATOM 671 CA GLU C 81 11.723 -4.553 7.489 1.00 -0.13 C +ATOM 672 C GLU C 81 10.729 -5.218 8.436 1.00 -0.13 C +ATOM 673 O GLU C 81 11.038 -5.450 9.607 1.00 -0.13 O +ATOM 674 CB GLU C 81 12.810 -5.551 7.083 1.00 -0.13 C +ATOM 675 CG GLU C 81 13.516 -5.196 5.782 1.00 -0.13 C +ATOM 676 CD GLU C 81 14.636 -6.160 5.425 1.00 -0.01 C +ATOM 677 OE1 GLU C 81 15.287 -5.970 4.372 1.00 -0.36 O +ATOM 678 OE2 GLU C 81 14.864 -7.113 6.203 1.00 -0.36 O +ATOM 679 N TYR C 82 9.565 -5.472 7.946 1.00 1.73 N +ATOM 680 CA TYR C 82 8.475 -6.140 8.649 1.00 1.73 C +ATOM 681 C TYR C 82 7.893 -7.269 7.806 1.00 1.73 C +ATOM 682 O TYR C 82 8.260 -7.434 6.640 1.00 1.73 O +ATOM 683 CB TYR C 82 7.374 -5.138 9.011 1.00 1.73 C +ATOM 684 CG TYR C 82 7.843 -4.020 9.910 1.00 1.73 C +ATOM 685 CD1 TYR C 82 7.715 -4.114 11.294 1.00 1.43 C +ATOM 686 CD2 TYR C 82 8.412 -2.868 9.378 1.00 1.43 C +ATOM 687 CE1 TYR C 82 8.143 -3.085 12.127 1.00 1.43 C +ATOM 688 CE2 TYR C 82 8.844 -1.834 10.202 1.00 1.43 C +ATOM 689 CZ TYR C 82 8.706 -1.951 11.573 1.00 1.43 C +ATOM 690 OH TYR C 82 9.132 -0.930 12.392 1.00 1.43 O +ATOM 691 N LYS C 83 6.964 -8.001 8.414 1.00 1.08 N +ATOM 692 CA LYS C 83 6.372 -9.119 7.685 1.00 1.08 C +ATOM 693 C LYS C 83 4.900 -9.294 8.049 1.00 1.08 C +ATOM 694 O LYS C 83 4.537 -9.246 9.226 1.00 1.08 O +ATOM 695 CB LYS C 83 7.139 -10.411 7.968 1.00 1.08 C +ATOM 696 CG LYS C 83 6.532 -11.646 7.318 1.00 1.08 C +ATOM 697 CD LYS C 83 7.313 -12.905 7.673 1.00 1.02 C +ATOM 698 CE LYS C 83 6.644 -14.155 7.116 1.00 0.91 C +ATOM 699 NZ LYS C 83 7.344 -15.400 7.553 1.00 0.47 N +ATOM 700 N PHE C 84 4.056 -9.324 6.984 1.00 1.64 N +ATOM 701 CA PHE C 84 2.678 -9.712 7.264 1.00 1.64 C +ATOM 702 C PHE C 84 2.607 -11.162 7.726 1.00 1.64 C +ATOM 703 O PHE C 84 3.049 -12.068 7.017 1.00 1.64 O +ATOM 704 CB PHE C 84 1.800 -9.513 6.025 1.00 1.64 C +ATOM 705 CG PHE C 84 1.167 -8.150 5.942 1.00 1.64 C +ATOM 706 CD1 PHE C 84 0.092 -7.817 6.756 1.00 0.98 C +ATOM 707 CD2 PHE C 84 1.648 -7.201 5.049 1.00 0.98 C +ATOM 708 CE1 PHE C 84 -0.496 -6.556 6.682 1.00 0.98 C +ATOM 709 CE2 PHE C 84 1.066 -5.939 4.969 1.00 0.98 C +ATOM 710 CZ PHE C 84 -0.006 -5.619 5.785 1.00 0.98 C +ATOM 711 N VAL C 85 2.049 -11.405 8.881 1.00 1.59 N +ATOM 712 CA VAL C 85 1.985 -12.740 9.467 1.00 1.59 C +ATOM 713 C VAL C 85 1.355 -13.712 8.472 1.00 1.59 C +ATOM 714 O VAL C 85 1.929 -14.762 8.172 1.00 1.59 O +ATOM 715 CB VAL C 85 1.187 -12.741 10.790 1.00 1.59 C +ATOM 716 CG1 VAL C 85 1.064 -14.159 11.345 1.00 1.59 C +ATOM 717 CG2 VAL C 85 1.850 -11.820 11.813 1.00 1.59 C +ATOM 718 N ASN C 86 0.180 -13.341 7.955 1.00 0.44 N +ATOM 719 CA ASN C 86 -0.487 -14.222 7.002 1.00 0.44 C +ATOM 720 C ASN C 86 -1.010 -13.448 5.795 1.00 0.44 C +ATOM 721 O ASN C 86 -2.181 -13.066 5.758 1.00 0.44 O +ATOM 722 CB ASN C 86 -1.628 -14.982 7.681 1.00 0.44 C +ATOM 723 CG ASN C 86 -1.132 -16.052 8.633 1.00 0.44 C +ATOM 724 OD1 ASN C 86 -0.438 -16.988 8.228 1.00 0.18 O +ATOM 725 ND2 ASN C 86 -1.482 -15.921 9.907 1.00 0.18 N +ATOM 726 N TYR C 87 -0.111 -13.036 4.951 1.00 1.25 N +ATOM 727 CA TYR C 87 -0.418 -12.532 3.617 1.00 1.25 C +ATOM 728 C TYR C 87 -0.442 -13.665 2.598 1.00 1.25 C +ATOM 729 O TYR C 87 0.460 -14.506 2.574 1.00 1.25 O +ATOM 730 CB TYR C 87 0.603 -11.471 3.194 1.00 1.25 C +ATOM 731 CG TYR C 87 0.352 -10.901 1.820 1.00 1.25 C +ATOM 732 CD1 TYR C 87 0.854 -11.527 0.681 1.00 1.04 C +ATOM 733 CD2 TYR C 87 -0.388 -9.734 1.657 1.00 1.04 C +ATOM 734 CE1 TYR C 87 0.626 -11.004 -0.587 1.00 1.04 C +ATOM 735 CE2 TYR C 87 -0.621 -9.202 0.393 1.00 1.04 C +ATOM 736 CZ TYR C 87 -0.111 -9.843 -0.721 1.00 1.04 C +ATOM 737 OH TYR C 87 -0.340 -9.320 -1.975 1.00 1.04 O +ATOM 738 N PRO C 88 -1.526 -13.779 1.795 1.00 2.05 N +ATOM 739 CA PRO C 88 -2.643 -12.851 1.604 1.00 2.05 C +ATOM 740 C PRO C 88 -3.909 -13.293 2.334 1.00 2.05 C +ATOM 741 O PRO C 88 -5.004 -12.818 2.022 1.00 2.05 O +ATOM 742 CB PRO C 88 -2.855 -12.862 0.088 1.00 2.05 C +ATOM 743 CG PRO C 88 -2.746 -14.300 -0.303 1.00 2.05 C +ATOM 744 CD PRO C 88 -1.586 -14.908 0.432 1.00 1.94 C +ATOM 745 N GLU C 89 -3.796 -14.188 3.295 1.00 0.61 N +ATOM 746 CA GLU C 89 -4.942 -14.690 4.047 1.00 0.61 C +ATOM 747 C GLU C 89 -5.796 -13.544 4.581 1.00 0.61 C +ATOM 748 O GLU C 89 -7.024 -13.645 4.624 1.00 0.61 O +ATOM 749 CB GLU C 89 -4.479 -15.584 5.201 1.00 0.61 C +ATOM 750 CG GLU C 89 -3.975 -16.949 4.757 1.00 0.61 C +ATOM 751 CD GLU C 89 -2.571 -16.910 4.175 1.00 0.36 C +ATOM 752 OE1 GLU C 89 -2.088 -17.955 3.684 1.00 -0.35 O +ATOM 753 OE2 GLU C 89 -1.948 -15.825 4.212 1.00 -0.35 O +ATOM 754 N HIS C 90 -5.162 -12.440 4.934 1.00 0.38 N +ATOM 755 CA HIS C 90 -5.826 -11.287 5.531 1.00 0.38 C +ATOM 756 C HIS C 90 -6.663 -10.538 4.499 1.00 0.38 C +ATOM 757 O HIS C 90 -7.384 -9.598 4.843 1.00 0.38 O +ATOM 758 CB HIS C 90 -4.799 -10.343 6.159 1.00 0.38 C +ATOM 759 CG HIS C 90 -4.005 -9.568 5.156 1.00 0.38 C +ATOM 760 ND1 HIS C 90 -3.099 -10.162 4.304 1.00 -0.10 N +ATOM 761 CD2 HIS C 90 -3.985 -8.245 4.868 1.00 -0.10 C +ATOM 762 CE1 HIS C 90 -2.554 -9.235 3.535 1.00 -0.10 C +ATOM 763 NE2 HIS C 90 -3.074 -8.063 3.857 1.00 -0.10 N +ATOM 764 N HIS C 91 -6.634 -11.002 3.223 1.00 0.94 N +ATOM 765 CA HIS C 91 -7.338 -10.295 2.160 1.00 0.94 C +ATOM 766 C HIS C 91 -8.592 -11.050 1.733 1.00 0.94 C +ATOM 767 O HIS C 91 -9.426 -10.513 1.001 1.00 0.94 O +ATOM 768 CB HIS C 91 -6.418 -10.083 0.957 1.00 0.94 C +ATOM 769 CG HIS C 91 -5.359 -9.051 1.186 1.00 0.94 C +ATOM 770 ND1 HIS C 91 -4.144 -9.074 0.535 1.00 -0.98 N +ATOM 771 CD2 HIS C 91 -5.337 -7.964 1.993 1.00 -0.98 C +ATOM 772 CE1 HIS C 91 -3.418 -8.043 0.934 1.00 -0.98 C +ATOM 773 NE2 HIS C 91 -4.119 -7.354 1.818 1.00 -0.98 N +ATOM 774 N HIS C 92 -8.717 -12.295 2.032 1.00 0.20 N +ATOM 775 CA HIS C 92 -9.945 -13.070 1.889 1.00 0.20 C +ATOM 776 C HIS C 92 -10.547 -13.405 3.250 1.00 0.20 C +ATOM 777 O HIS C 92 -10.434 -14.538 3.722 1.00 0.20 O +ATOM 778 CB HIS C 92 -9.679 -14.355 1.102 1.00 0.20 C +ATOM 779 CG HIS C 92 -8.978 -14.127 -0.199 1.00 0.20 C +ATOM 780 ND1 HIS C 92 -7.614 -13.951 -0.288 1.00 -0.50 N +ATOM 781 CD2 HIS C 92 -9.454 -14.050 -1.464 1.00 -0.50 C +ATOM 782 CE1 HIS C 92 -7.281 -13.774 -1.556 1.00 -0.50 C +ATOM 783 NE2 HIS C 92 -8.379 -13.830 -2.290 1.00 -0.50 N +ATOM 784 N HIS C 93 -11.046 -12.331 3.938 1.00 -0.37 N +ATOM 785 CA HIS C 93 -11.779 -12.611 5.167 1.00 -0.37 C +ATOM 786 C HIS C 93 -13.050 -13.403 4.882 1.00 -0.37 C +ATOM 787 O HIS C 93 -13.501 -14.185 5.722 1.00 -0.37 O +ATOM 788 CB HIS C 93 -12.123 -11.310 5.894 1.00 -0.37 C +ATOM 789 CG HIS C 93 -10.926 -10.569 6.398 1.00 -0.37 C +ATOM 790 ND1 HIS C 93 -10.160 -11.021 7.450 1.00 -0.43 N +ATOM 791 CD2 HIS C 93 -10.362 -9.408 5.989 1.00 -0.43 C +ATOM 792 CE1 HIS C 93 -9.174 -10.167 7.669 1.00 -0.43 C +ATOM 793 NE2 HIS C 93 -9.274 -9.179 6.796 1.00 -0.43 N +ATOM 794 O5' DT A 1 18.304 10.313 14.820 1.00 0.00 O +ATOM 795 C5' DT A 1 19.094 9.803 13.737 1.00 0.00 C +ATOM 796 C4' DT A 1 18.917 8.315 13.559 1.00 0.00 C +ATOM 797 O4' DT A 1 19.697 7.616 14.562 1.00 0.00 O +ATOM 798 C3' DT A 1 17.470 7.855 13.741 1.00 0.00 C +ATOM 799 O3' DT A 1 17.095 6.863 12.788 1.00 0.00 O +ATOM 800 C2' DT A 1 17.458 7.238 15.125 1.00 0.00 C +ATOM 801 C1' DT A 1 18.865 6.691 15.255 1.00 0.00 C +ATOM 802 N1 DT A 1 19.304 6.626 16.668 1.00 0.00 N +ATOM 803 C2 DT A 1 19.705 5.412 17.182 1.00 0.00 C +ATOM 804 O2 DT A 1 19.791 4.385 16.537 1.00 0.00 O +ATOM 805 N3 DT A 1 20.012 5.437 18.502 1.00 0.00 N +ATOM 806 C4 DT A 1 19.951 6.509 19.368 1.00 0.00 C +ATOM 807 O4 DT A 1 20.205 6.342 20.562 1.00 0.00 O +ATOM 808 C5 DT A 1 19.567 7.762 18.762 1.00 0.00 C +ATOM 809 C7 DT A 1 19.513 8.999 19.602 1.00 0.00 C +ATOM 810 C6 DT A 1 19.273 7.759 17.458 1.00 0.00 C +ATOM 811 P DA A 2 15.599 6.249 12.825 1.00 0.00 P +ATOM 812 OP1 DA A 2 15.051 6.238 11.437 1.00 0.00 O +ATOM 813 OP2 DA A 2 14.829 6.923 13.914 1.00 0.00 O +ATOM 814 O5' DA A 2 15.831 4.747 13.296 1.00 0.00 O +ATOM 815 C5' DA A 2 16.645 3.854 12.539 1.00 0.00 C +ATOM 816 C4' DA A 2 16.501 2.449 13.077 1.00 0.00 C +ATOM 817 O4' DA A 2 17.058 2.395 14.415 1.00 0.00 O +ATOM 818 C3' DA A 2 15.052 1.969 13.198 1.00 0.00 C +ATOM 819 O3' DA A 2 14.977 0.578 12.848 1.00 0.00 O +ATOM 820 C2' DA A 2 14.719 2.214 14.663 1.00 0.00 C +ATOM 821 C1' DA A 2 16.062 2.014 15.360 1.00 0.00 C +ATOM 822 N9 DA A 2 16.254 2.824 16.570 1.00 0.00 N +ATOM 823 C8 DA A 2 16.103 4.182 16.715 1.00 0.00 C +ATOM 824 N7 DA A 2 16.322 4.612 17.935 1.00 0.00 N +ATOM 825 C5 DA A 2 16.643 3.462 18.643 1.00 0.00 C +ATOM 826 C6 DA A 2 16.964 3.235 20.000 1.00 0.00 C +ATOM 827 N6 DA A 2 17.022 4.194 20.924 1.00 0.00 N +ATOM 828 N1 DA A 2 17.226 1.969 20.377 1.00 0.00 N +ATOM 829 C2 DA A 2 17.176 1.003 19.457 1.00 0.00 C +ATOM 830 N3 DA A 2 16.887 1.084 18.163 1.00 0.00 N +ATOM 831 C4 DA A 2 16.619 2.355 17.813 1.00 0.00 C +ATOM 832 P DC A 3 13.558 -0.169 12.821 1.00 0.00 P +ATOM 833 OP1 DC A 3 13.640 -1.321 11.905 1.00 0.00 O +ATOM 834 OP2 DC A 3 12.525 0.871 12.617 1.00 0.00 O +ATOM 835 O5' DC A 3 13.380 -0.737 14.299 1.00 0.00 O +ATOM 836 C5' DC A 3 14.400 -1.524 14.907 1.00 0.00 C +ATOM 837 C4' DC A 3 13.967 -2.001 16.275 1.00 0.00 C +ATOM 838 O4' DC A 3 14.336 -1.015 17.272 1.00 0.00 O +ATOM 839 C3' DC A 3 12.472 -2.279 16.468 1.00 0.00 C +ATOM 840 O3' DC A 3 12.313 -3.566 17.075 1.00 0.00 O +ATOM 841 C2' DC A 3 12.009 -1.161 17.390 1.00 0.00 C +ATOM 842 C1' DC A 3 13.266 -0.839 18.181 1.00 0.00 C +ATOM 843 N1 DC A 3 13.361 0.526 18.749 1.00 0.00 N +ATOM 844 C2 DC A 3 13.811 0.679 20.081 1.00 0.00 C +ATOM 845 O2 DC A 3 14.117 -0.328 20.740 1.00 0.00 O +ATOM 846 N3 DC A 3 13.895 1.920 20.611 1.00 0.00 N +ATOM 847 C4 DC A 3 13.551 2.986 19.881 1.00 0.00 C +ATOM 848 N4 DC A 3 13.648 4.189 20.454 1.00 0.00 N +ATOM 849 C5 DC A 3 13.090 2.863 18.530 1.00 0.00 C +ATOM 850 C6 DC A 3 13.015 1.628 18.010 1.00 0.00 C +ATOM 851 P DC A 4 10.841 -4.169 17.337 1.00 0.00 P +ATOM 852 OP1 DC A 4 10.889 -5.642 17.128 1.00 0.00 O +ATOM 853 OP2 DC A 4 9.841 -3.354 16.599 1.00 0.00 O +ATOM 854 O5' DC A 4 10.610 -3.896 18.887 1.00 0.00 O +ATOM 855 C5' DC A 4 11.624 -4.211 19.840 1.00 0.00 C +ATOM 856 C4' DC A 4 11.077 -4.102 21.242 1.00 0.00 C +ATOM 857 O4' DC A 4 11.519 -2.836 21.796 1.00 0.00 O +ATOM 858 C3' DC A 4 9.548 -4.087 21.270 1.00 0.00 C +ATOM 859 O3' DC A 4 8.983 -5.058 22.133 1.00 0.00 O +ATOM 860 C2' DC A 4 9.174 -2.695 21.730 1.00 0.00 C +ATOM 861 C1' DC A 4 10.429 -2.136 22.378 1.00 0.00 C +ATOM 862 N1 DC A 4 10.556 -0.702 22.049 1.00 0.00 N +ATOM 863 C2 DC A 4 10.557 0.249 23.091 1.00 0.00 C +ATOM 864 O2 DC A 4 10.547 -0.140 24.273 1.00 0.00 O +ATOM 865 N3 DC A 4 10.560 1.564 22.778 1.00 0.00 N +ATOM 866 C4 DC A 4 10.559 1.949 21.496 1.00 0.00 C +ATOM 867 N4 DC A 4 10.505 3.253 21.236 1.00 0.00 N +ATOM 868 C5 DC A 4 10.602 1.011 20.425 1.00 0.00 C +ATOM 869 C6 DC A 4 10.612 -0.291 20.743 1.00 0.00 C +ATOM 870 P DG A 5 7.455 -5.511 21.910 1.00 0.00 P +ATOM 871 OP1 DG A 5 7.431 -6.984 21.812 1.00 0.00 O +ATOM 872 OP2 DG A 5 6.832 -4.697 20.834 1.00 0.00 O +ATOM 873 O5' DG A 5 6.759 -5.086 23.279 1.00 0.00 O +ATOM 874 C5' DG A 5 7.337 -5.436 24.539 1.00 0.00 C +ATOM 875 C4' DG A 5 6.876 -4.472 25.610 1.00 0.00 C +ATOM 876 O4' DG A 5 7.321 -3.132 25.288 1.00 0.00 O +ATOM 877 C3' DG A 5 5.362 -4.373 25.791 1.00 0.00 C +ATOM 878 O3' DG A 5 5.084 -4.149 27.177 1.00 0.00 O +ATOM 879 C2' DG A 5 4.998 -3.139 24.982 1.00 0.00 C +ATOM 880 C1' DG A 5 6.203 -2.256 25.230 1.00 0.00 C +ATOM 881 N9 DG A 5 6.465 -1.239 24.213 1.00 0.00 N +ATOM 882 C8 DG A 5 6.402 -1.381 22.845 1.00 0.00 C +ATOM 883 N7 DG A 5 6.676 -0.276 22.204 1.00 0.00 N +ATOM 884 C5 DG A 5 6.938 0.650 23.208 1.00 0.00 C +ATOM 885 C6 DG A 5 7.280 2.026 23.126 1.00 0.00 C +ATOM 886 O6 DG A 5 7.421 2.721 22.118 1.00 0.00 O +ATOM 887 N1 DG A 5 7.454 2.589 24.393 1.00 0.00 N +ATOM 888 C2 DG A 5 7.313 1.908 25.583 1.00 0.00 C +ATOM 889 N2 DG A 5 7.525 2.605 26.721 1.00 0.00 N +ATOM 890 N3 DG A 5 6.988 0.633 25.665 1.00 0.00 N +ATOM 891 C4 DG A 5 6.816 0.069 24.451 1.00 0.00 C +ATOM 892 P DG A 6 3.574 -4.238 27.728 1.00 0.00 P +ATOM 893 OP1 DG A 6 3.439 -5.516 28.484 1.00 0.00 O +ATOM 894 OP2 DG A 6 2.597 -3.914 26.651 1.00 0.00 O +ATOM 895 O5' DG A 6 3.529 -3.055 28.788 1.00 0.00 O +ATOM 896 C5' DG A 6 4.595 -2.864 29.713 1.00 0.00 C +ATOM 897 C4' DG A 6 4.483 -1.505 30.357 1.00 0.00 C +ATOM 898 O4' DG A 6 4.861 -0.450 29.443 1.00 0.00 O +ATOM 899 C3' DG A 6 3.078 -1.162 30.839 1.00 0.00 C +ATOM 900 O3' DG A 6 3.181 -0.493 32.087 1.00 0.00 O +ATOM 901 C2' DG A 6 2.543 -0.236 29.760 1.00 0.00 C +ATOM 902 C1' DG A 6 3.794 0.483 29.279 1.00 0.00 C +ATOM 903 N9 DG A 6 3.768 0.876 27.870 1.00 0.00 N +ATOM 904 C8 DG A 6 3.526 0.057 26.790 1.00 0.00 C +ATOM 905 N7 DG A 6 3.640 0.671 25.646 1.00 0.00 N +ATOM 906 C5 DG A 6 3.957 1.979 25.985 1.00 0.00 C +ATOM 907 C6 DG A 6 4.211 3.105 25.157 1.00 0.00 C +ATOM 908 O6 DG A 6 4.217 3.166 23.918 1.00 0.00 O +ATOM 909 N1 DG A 6 4.481 4.244 25.909 1.00 0.00 N +ATOM 910 C2 DG A 6 4.495 4.294 27.286 1.00 0.00 C +ATOM 911 N2 DG A 6 4.734 5.494 27.835 1.00 0.00 N +ATOM 912 N3 DG A 6 4.280 3.244 28.067 1.00 0.00 N +ATOM 913 C4 DG A 6 4.019 2.130 27.355 1.00 0.00 C +ATOM 914 P DA A 7 1.858 -0.155 32.916 1.00 0.00 P +ATOM 915 OP1 DA A 7 2.280 -0.017 34.333 1.00 0.00 O +ATOM 916 OP2 DA A 7 0.793 -1.130 32.549 1.00 0.00 O +ATOM 917 O5' DA A 7 1.457 1.274 32.352 1.00 0.00 O +ATOM 918 C5' DA A 7 2.256 2.408 32.638 1.00 0.00 C +ATOM 919 C4' DA A 7 1.571 3.659 32.146 1.00 0.00 C +ATOM 920 O4' DA A 7 1.761 3.835 30.718 1.00 0.00 O +ATOM 921 C3' DA A 7 0.062 3.741 32.403 1.00 0.00 C +ATOM 922 O3' DA A 7 -0.223 5.027 32.953 1.00 0.00 O +ATOM 923 C2' DA A 7 -0.543 3.574 31.013 1.00 0.00 C +ATOM 924 C1' DA A 7 0.526 4.180 30.110 1.00 0.00 C +ATOM 925 N9 DA A 7 0.561 3.700 28.723 1.00 0.00 N +ATOM 926 C8 DA A 7 0.339 2.431 28.248 1.00 0.00 C +ATOM 927 N7 DA A 7 0.472 2.322 26.946 1.00 0.00 N +ATOM 928 C5 DA A 7 0.796 3.608 26.534 1.00 0.00 C +ATOM 929 C6 DA A 7 1.071 4.161 25.263 1.00 0.00 C +ATOM 930 N6 DA A 7 1.055 3.462 24.126 1.00 0.00 N +ATOM 931 N1 DA A 7 1.367 5.481 25.204 1.00 0.00 N +ATOM 932 C2 DA A 7 1.386 6.182 26.342 1.00 0.00 C +ATOM 933 N3 DA A 7 1.145 5.776 27.587 1.00 0.00 N +ATOM 934 C4 DA A 7 0.852 4.467 27.616 1.00 0.00 C +ATOM 935 P DA A 8 -1.702 5.389 33.460 1.00 0.00 P +ATOM 936 OP1 DA A 8 -1.561 6.127 34.742 1.00 0.00 O +ATOM 937 OP2 DA A 8 -2.599 4.209 33.379 1.00 0.00 O +ATOM 938 O5' DA A 8 -2.185 6.443 32.385 1.00 0.00 O +ATOM 939 C5' DA A 8 -1.409 7.602 32.152 1.00 0.00 C +ATOM 940 C4' DA A 8 -1.868 8.288 30.891 1.00 0.00 C +ATOM 941 O4' DA A 8 -1.571 7.465 29.737 1.00 0.00 O +ATOM 942 C3' DA A 8 -3.366 8.586 30.831 1.00 0.00 C +ATOM 943 O3' DA A 8 -3.512 9.915 30.341 1.00 0.00 O +ATOM 944 C2' DA A 8 -3.890 7.566 29.830 1.00 0.00 C +ATOM 945 C1' DA A 8 -2.708 7.462 28.894 1.00 0.00 C +ATOM 946 N9 DA A 8 -2.646 6.287 28.027 1.00 0.00 N +ATOM 947 C8 DA A 8 -2.861 4.961 28.316 1.00 0.00 C +ATOM 948 N7 DA A 8 -2.739 4.168 27.273 1.00 0.00 N +ATOM 949 C5 DA A 8 -2.417 5.031 26.231 1.00 0.00 C +ATOM 950 C6 DA A 8 -2.153 4.819 24.852 1.00 0.00 C +ATOM 951 N6 DA A 8 -2.167 3.618 24.263 1.00 0.00 N +ATOM 952 N1 DA A 8 -1.865 5.902 24.097 1.00 0.00 N +ATOM 953 C2 DA A 8 -1.838 7.105 24.684 1.00 0.00 C +ATOM 954 N3 DA A 8 -2.065 7.431 25.958 1.00 0.00 N +ATOM 955 C4 DA A 8 -2.352 6.337 26.685 1.00 0.00 C +ATOM 956 P DG A 9 -4.956 10.607 30.276 1.00 0.00 P +ATOM 957 OP1 DG A 9 -4.885 11.863 31.061 1.00 0.00 O +ATOM 958 OP2 DG A 9 -6.006 9.603 30.576 1.00 0.00 O +ATOM 959 O5' DG A 9 -5.074 10.984 28.734 1.00 0.00 O +ATOM 960 C5' DG A 9 -4.136 11.869 28.135 1.00 0.00 C +ATOM 961 C4' DG A 9 -4.463 12.060 26.674 1.00 0.00 C +ATOM 962 O4' DG A 9 -4.156 10.846 25.948 1.00 0.00 O +ATOM 963 C3' DG A 9 -5.927 12.387 26.371 1.00 0.00 C +ATOM 964 O3' DG A 9 -5.991 13.394 25.360 1.00 0.00 O +ATOM 965 C2' DG A 9 -6.494 11.069 25.879 1.00 0.00 C +ATOM 966 C1' DG A 9 -5.294 10.411 25.218 1.00 0.00 C +ATOM 967 N9 DG A 9 -5.318 8.951 25.254 1.00 0.00 N +ATOM 968 C8 DG A 9 -5.424 8.148 26.366 1.00 0.00 C +ATOM 969 N7 DG A 9 -5.433 6.876 26.080 1.00 0.00 N +ATOM 970 C5 DG A 9 -5.321 6.831 24.700 1.00 0.00 C +ATOM 971 C6 DG A 9 -5.280 5.728 23.832 1.00 0.00 C +ATOM 972 O6 DG A 9 -5.335 4.529 24.121 1.00 0.00 O +ATOM 973 N1 DG A 9 -5.165 6.122 22.498 1.00 0.00 N +ATOM 974 C2 DG A 9 -5.094 7.428 22.065 1.00 0.00 C +ATOM 975 N2 DG A 9 -4.988 7.619 20.737 1.00 0.00 N +ATOM 976 N3 DG A 9 -5.127 8.474 22.875 1.00 0.00 N +ATOM 977 C4 DG A 9 -5.244 8.103 24.171 1.00 0.00 C +ATOM 978 P DT A 10 -7.414 13.887 24.796 1.00 0.00 P +ATOM 979 OP1 DT A 10 -7.222 15.289 24.332 1.00 0.00 O +ATOM 980 OP2 DT A 10 -8.502 13.575 25.763 1.00 0.00 O +ATOM 981 O5' DT A 10 -7.631 12.962 23.511 1.00 0.00 O +ATOM 982 C5' DT A 10 -6.781 13.101 22.371 1.00 0.00 C +ATOM 983 C4' DT A 10 -7.422 12.481 21.152 1.00 0.00 C +ATOM 984 O4' DT A 10 -7.287 11.044 21.195 1.00 0.00 O +ATOM 985 C3' DT A 10 -8.913 12.766 20.979 1.00 0.00 C +ATOM 986 O3' DT A 10 -9.196 12.942 19.592 1.00 0.00 O +ATOM 987 C2' DT A 10 -9.566 11.479 21.453 1.00 0.00 C +ATOM 988 C1' DT A 10 -8.549 10.431 21.020 1.00 0.00 C +ATOM 989 N1 DT A 10 -8.545 9.162 21.790 1.00 0.00 N +ATOM 990 C2 DT A 10 -8.395 7.963 21.106 1.00 0.00 C +ATOM 991 O2 DT A 10 -8.268 7.885 19.896 1.00 0.00 O +ATOM 992 N3 DT A 10 -8.402 6.847 21.907 1.00 0.00 N +ATOM 993 C4 DT A 10 -8.544 6.798 23.283 1.00 0.00 C +ATOM 994 O4 DT A 10 -8.535 5.711 23.865 1.00 0.00 O +ATOM 995 C5 DT A 10 -8.698 8.081 23.932 1.00 0.00 C +ATOM 996 C7 DT A 10 -8.860 8.129 25.419 1.00 0.00 C +ATOM 997 C6 DT A 10 -8.689 9.183 23.166 1.00 0.00 C +ATOM 998 O5' DA B 11 -11.321 -3.165 21.625 1.00 0.00 O +ATOM 999 C5' DA B 11 -12.292 -3.560 20.649 1.00 0.00 C +ATOM 1000 C4' DA B 11 -12.040 -2.969 19.280 1.00 0.00 C +ATOM 1001 O4' DA B 11 -12.252 -1.543 19.299 1.00 0.00 O +ATOM 1002 C3' DA B 11 -10.634 -3.172 18.721 1.00 0.00 C +ATOM 1003 O3' DA B 11 -10.731 -3.375 17.306 1.00 0.00 O +ATOM 1004 C2' DA B 11 -9.907 -1.883 19.079 1.00 0.00 C +ATOM 1005 C1' DA B 11 -11.009 -0.837 19.267 1.00 0.00 C +ATOM 1006 N9 DA B 11 -10.895 -0.158 20.561 1.00 0.00 N +ATOM 1007 C8 DA B 11 -10.718 -0.787 21.775 1.00 0.00 C +ATOM 1008 N7 DA B 11 -10.705 0.020 22.795 1.00 0.00 N +ATOM 1009 C5 DA B 11 -10.869 1.266 22.226 1.00 0.00 C +ATOM 1010 C6 DA B 11 -10.952 2.518 22.793 1.00 0.00 C +ATOM 1011 N6 DA B 11 -10.919 2.716 24.101 1.00 0.00 N +ATOM 1012 N1 DA B 11 -11.095 3.571 21.975 1.00 0.00 N +ATOM 1013 C2 DA B 11 -11.181 3.342 20.659 1.00 0.00 C +ATOM 1014 N3 DA B 11 -11.138 2.195 19.991 1.00 0.00 N +ATOM 1015 C4 DA B 11 -10.974 1.177 20.848 1.00 0.00 C +ATOM 1016 P DA B 12 -9.435 -3.789 16.458 1.00 0.00 P +ATOM 1017 OP1 DA B 12 -9.943 -4.405 15.206 1.00 0.00 O +ATOM 1018 OP2 DA B 12 -8.497 -4.550 17.314 1.00 0.00 O +ATOM 1019 O5' DA B 12 -8.783 -2.383 16.114 1.00 0.00 O +ATOM 1020 C5' DA B 12 -9.447 -1.484 15.234 1.00 0.00 C +ATOM 1021 C4' DA B 12 -8.656 -0.207 15.093 1.00 0.00 C +ATOM 1022 O4' DA B 12 -8.760 0.577 16.303 1.00 0.00 O +ATOM 1023 C3' DA B 12 -7.159 -0.372 14.821 1.00 0.00 C +ATOM 1024 O3' DA B 12 -6.742 0.602 13.862 1.00 0.00 O +ATOM 1025 C2' DA B 12 -6.528 -0.057 16.164 1.00 0.00 C +ATOM 1026 C1' DA B 12 -7.470 1.013 16.682 1.00 0.00 C +ATOM 1027 N9 DA B 12 -7.470 1.240 18.129 1.00 0.00 N +ATOM 1028 C8 DA B 12 -7.200 0.351 19.140 1.00 0.00 C +ATOM 1029 N7 DA B 12 -7.262 0.878 20.336 1.00 0.00 N +ATOM 1030 C5 DA B 12 -7.602 2.203 20.099 1.00 0.00 C +ATOM 1031 C6 DA B 12 -7.821 3.294 20.961 1.00 0.00 C +ATOM 1032 N6 DA B 12 -7.723 3.223 22.298 1.00 0.00 N +ATOM 1033 N1 DA B 12 -8.148 4.479 20.399 1.00 0.00 N +ATOM 1034 C2 DA B 12 -8.248 4.549 19.063 1.00 0.00 C +ATOM 1035 N3 DA B 12 -8.068 3.597 18.155 1.00 0.00 N +ATOM 1036 C4 DA B 12 -7.741 2.436 18.744 1.00 0.00 C +ATOM 1037 P DC B 13 -5.372 0.389 13.051 1.00 0.00 P +ATOM 1038 OP1 DC B 13 -5.270 1.456 12.022 1.00 0.00 O +ATOM 1039 OP2 DC B 13 -5.353 -1.032 12.637 1.00 0.00 O +ATOM 1040 O5' DC B 13 -4.245 0.619 14.163 1.00 0.00 O +ATOM 1041 C5' DC B 13 -3.370 1.748 14.127 1.00 0.00 C +ATOM 1042 C4' DC B 13 -4.079 2.979 14.641 1.00 0.00 C +ATOM 1043 O4' DC B 13 -4.685 2.724 15.936 1.00 0.00 O +ATOM 1044 C3' DC B 13 -3.171 4.195 14.829 1.00 0.00 C +ATOM 1045 O3' DC B 13 -3.707 5.358 14.202 1.00 0.00 O +ATOM 1046 C2' DC B 13 -3.130 4.401 16.333 1.00 0.00 C +ATOM 1047 C1' DC B 13 -4.457 3.836 16.783 1.00 0.00 C +ATOM 1048 N1 DC B 13 -4.442 3.375 18.189 1.00 0.00 N +ATOM 1049 C2 DC B 13 -4.721 4.309 19.207 1.00 0.00 C +ATOM 1050 O2 DC B 13 -5.002 5.485 18.896 1.00 0.00 O +ATOM 1051 N3 DC B 13 -4.668 3.910 20.503 1.00 0.00 N +ATOM 1052 C4 DC B 13 -4.347 2.649 20.802 1.00 0.00 C +ATOM 1053 N4 DC B 13 -4.276 2.311 22.095 1.00 0.00 N +ATOM 1054 C5 DC B 13 -4.079 1.679 19.790 1.00 0.00 C +ATOM 1055 C6 DC B 13 -4.142 2.080 18.511 1.00 0.00 C +ATOM 1056 P DT B 14 -2.714 6.556 13.795 1.00 0.00 P +ATOM 1057 OP1 DT B 14 -3.371 7.413 12.777 1.00 0.00 O +ATOM 1058 OP2 DT B 14 -1.372 5.981 13.524 1.00 0.00 O +ATOM 1059 O5' DT B 14 -2.575 7.406 15.129 1.00 0.00 O +ATOM 1060 C5' DT B 14 -3.595 8.305 15.516 1.00 0.00 C +ATOM 1061 C4' DT B 14 -3.146 9.115 16.706 1.00 0.00 C +ATOM 1062 O4' DT B 14 -3.105 8.274 17.880 1.00 0.00 O +ATOM 1063 C3' DT B 14 -1.766 9.768 16.586 1.00 0.00 C +ATOM 1064 O3' DT B 14 -1.906 11.127 17.016 1.00 0.00 O +ATOM 1065 C2' DT B 14 -0.890 8.928 17.513 1.00 0.00 C +ATOM 1066 C1' DT B 14 -1.880 8.450 18.567 1.00 0.00 C +ATOM 1067 N1 DT B 14 -1.594 7.183 19.306 1.00 0.00 N +ATOM 1068 C2 DT B 14 -1.690 7.217 20.684 1.00 0.00 C +ATOM 1069 O2 DT B 14 -1.860 8.243 21.323 1.00 0.00 O +ATOM 1070 N3 DT B 14 -1.558 5.999 21.294 1.00 0.00 N +ATOM 1071 C4 DT B 14 -1.306 4.785 20.705 1.00 0.00 C +ATOM 1072 O4 DT B 14 -1.257 3.777 21.393 1.00 0.00 O +ATOM 1073 C5 DT B 14 -1.134 4.822 19.274 1.00 0.00 C +ATOM 1074 C7 DT B 14 -0.793 3.554 18.555 1.00 0.00 C +ATOM 1075 C6 DT B 14 -1.289 6.004 18.650 1.00 0.00 C +ATOM 1076 P DT B 15 -0.725 12.189 16.780 1.00 0.00 P +ATOM 1077 OP1 DT B 15 -1.366 13.512 16.581 1.00 0.00 O +ATOM 1078 OP2 DT B 15 0.236 11.679 15.770 1.00 0.00 O +ATOM 1079 O5' DT B 15 -0.011 12.208 18.204 1.00 0.00 O +ATOM 1080 C5' DT B 15 -0.766 12.517 19.362 1.00 0.00 C +ATOM 1081 C4' DT B 15 0.029 12.250 20.618 1.00 0.00 C +ATOM 1082 O4' DT B 15 0.024 10.847 20.979 1.00 0.00 O +ATOM 1083 C3' DT B 15 1.490 12.705 20.639 1.00 0.00 C +ATOM 1084 O3' DT B 15 1.678 13.512 21.802 1.00 0.00 O +ATOM 1085 C2' DT B 15 2.270 11.401 20.765 1.00 0.00 C +ATOM 1086 C1' DT B 15 1.286 10.537 21.536 1.00 0.00 C +ATOM 1087 N1 DT B 15 1.458 9.060 21.517 1.00 0.00 N +ATOM 1088 C2 DT B 15 1.364 8.409 22.734 1.00 0.00 C +ATOM 1089 O2 DT B 15 1.195 8.992 23.790 1.00 0.00 O +ATOM 1090 N3 DT B 15 1.481 7.044 22.671 1.00 0.00 N +ATOM 1091 C4 DT B 15 1.691 6.275 21.544 1.00 0.00 C +ATOM 1092 O4 DT B 15 1.760 5.055 21.649 1.00 0.00 O +ATOM 1093 C5 DT B 15 1.811 7.017 20.300 1.00 0.00 C +ATOM 1094 C7 DT B 15 2.069 6.265 19.031 1.00 0.00 C +ATOM 1095 C6 DT B 15 1.686 8.354 20.347 1.00 0.00 C +ATOM 1096 P DC B 16 2.846 14.608 21.847 1.00 0.00 P +ATOM 1097 OP1 DC B 16 2.259 15.928 22.192 1.00 0.00 O +ATOM 1098 OP2 DC B 16 3.742 14.475 20.662 1.00 0.00 O +ATOM 1099 O5' DC B 16 3.694 14.128 23.085 1.00 0.00 O +ATOM 1100 C5' DC B 16 4.153 12.811 23.124 1.00 0.00 C +ATOM 1101 C4' DC B 16 4.366 12.395 24.552 1.00 0.00 C +ATOM 1102 O4' DC B 16 3.941 11.024 24.639 1.00 0.00 O +ATOM 1103 C3' DC B 16 5.835 12.424 24.942 1.00 0.00 C +ATOM 1104 O3' DC B 16 5.990 12.882 26.286 1.00 0.00 O +ATOM 1105 C2' DC B 16 6.288 10.992 24.741 1.00 0.00 C +ATOM 1106 C1' DC B 16 5.023 10.184 24.968 1.00 0.00 C +ATOM 1107 N1 DC B 16 4.916 8.977 24.134 1.00 0.00 N +ATOM 1108 C2 DC B 16 4.779 7.746 24.769 1.00 0.00 C +ATOM 1109 O2 DC B 16 4.671 7.719 26.008 1.00 0.00 O +ATOM 1110 N3 DC B 16 4.759 6.617 24.027 1.00 0.00 N +ATOM 1111 C4 DC B 16 4.848 6.688 22.696 1.00 0.00 C +ATOM 1112 N4 DC B 16 4.842 5.546 22.012 1.00 0.00 N +ATOM 1113 C5 DC B 16 4.949 7.933 22.013 1.00 0.00 C +ATOM 1114 C6 DC B 16 4.975 9.047 22.764 1.00 0.00 C +ATOM 1115 P DC B 17 7.458 13.230 26.845 1.00 0.00 P +ATOM 1116 OP1 DC B 17 7.322 14.261 27.894 1.00 0.00 O +ATOM 1117 OP2 DC B 17 8.393 13.457 25.712 1.00 0.00 O +ATOM 1118 O5' DC B 17 7.925 11.870 27.513 1.00 0.00 O +ATOM 1119 C5' DC B 17 6.986 10.967 28.080 1.00 0.00 C +ATOM 1120 C4' DC B 17 7.703 9.812 28.733 1.00 0.00 C +ATOM 1121 O4' DC B 17 7.405 8.604 27.996 1.00 0.00 O +ATOM 1122 C3' DC B 17 9.228 9.932 28.780 1.00 0.00 C +ATOM 1123 O3' DC B 17 9.708 9.565 30.071 1.00 0.00 O +ATOM 1124 C2' DC B 17 9.717 8.960 27.719 1.00 0.00 C +ATOM 1125 C1' DC B 17 8.596 7.933 27.619 1.00 0.00 C +ATOM 1126 N1 DC B 17 8.397 7.391 26.256 1.00 0.00 N +ATOM 1127 C2 DC B 17 8.285 6.003 26.089 1.00 0.00 C +ATOM 1128 O2 DC B 17 8.296 5.273 27.090 1.00 0.00 O +ATOM 1129 N3 DC B 17 8.164 5.492 24.838 1.00 0.00 N +ATOM 1130 C4 DC B 17 8.142 6.310 23.782 1.00 0.00 C +ATOM 1131 N4 DC B 17 8.051 5.758 22.567 1.00 0.00 N +ATOM 1132 C5 DC B 17 8.219 7.727 23.925 1.00 0.00 C +ATOM 1133 C6 DC B 17 8.343 8.220 25.168 1.00 0.00 C +ATOM 1134 P DG B 18 11.166 10.040 30.548 1.00 0.00 P +ATOM 1135 OP1 DG B 18 11.034 10.651 31.899 1.00 0.00 O +ATOM 1136 OP2 DG B 18 11.806 10.821 29.449 1.00 0.00 O +ATOM 1137 O5' DG B 18 11.922 8.656 30.729 1.00 0.00 O +ATOM 1138 C5' DG B 18 11.366 7.651 31.566 1.00 0.00 C +ATOM 1139 C4' DG B 18 11.906 6.297 31.181 1.00 0.00 C +ATOM 1140 O4' DG B 18 11.524 5.980 29.820 1.00 0.00 O +ATOM 1141 C3' DG B 18 13.431 6.181 31.221 1.00 0.00 C +ATOM 1142 O3' DG B 18 13.757 4.851 31.639 1.00 0.00 O +ATOM 1143 C2' DG B 18 13.815 6.355 29.759 1.00 0.00 C +ATOM 1144 C1' DG B 18 12.682 5.594 29.109 1.00 0.00 C +ATOM 1145 N9 DG B 18 12.444 5.808 27.686 1.00 0.00 N +ATOM 1146 C8 DG B 18 12.673 6.938 26.939 1.00 0.00 C +ATOM 1147 N7 DG B 18 12.337 6.794 25.684 1.00 0.00 N +ATOM 1148 C5 DG B 18 11.860 5.493 25.602 1.00 0.00 C +ATOM 1149 C6 DG B 18 11.338 4.759 24.493 1.00 0.00 C +ATOM 1150 O6 DG B 18 11.174 5.136 23.325 1.00 0.00 O +ATOM 1151 N1 DG B 18 10.979 3.465 24.858 1.00 0.00 N +ATOM 1152 C2 DG B 18 11.095 2.943 26.125 1.00 0.00 C +ATOM 1153 N2 DG B 18 10.697 1.673 26.295 1.00 0.00 N +ATOM 1154 N3 DG B 18 11.566 3.616 27.157 1.00 0.00 N +ATOM 1155 C4 DG B 18 11.926 4.872 26.827 1.00 0.00 C +ATOM 1156 P DG B 19 14.934 4.598 32.701 1.00 0.00 P +ATOM 1157 OP1 DG B 19 14.272 4.275 33.993 1.00 0.00 O +ATOM 1158 OP2 DG B 19 15.897 5.721 32.631 1.00 0.00 O +ATOM 1159 O5' DG B 19 15.618 3.277 32.137 1.00 0.00 O +ATOM 1160 C5' DG B 19 14.880 2.066 32.087 1.00 0.00 C +ATOM 1161 C4' DG B 19 15.215 1.267 30.847 1.00 0.00 C +ATOM 1162 O4' DG B 19 14.518 1.761 29.665 1.00 0.00 O +ATOM 1163 C3' DG B 19 16.697 1.151 30.479 1.00 0.00 C +ATOM 1164 O3' DG B 19 17.074 -0.224 30.370 1.00 0.00 O +ATOM 1165 C2' DG B 19 16.768 1.791 29.109 1.00 0.00 C +ATOM 1166 C1' DG B 19 15.369 1.542 28.553 1.00 0.00 C +ATOM 1167 N9 DG B 19 15.053 2.496 27.493 1.00 0.00 N +ATOM 1168 C8 DG B 19 15.207 3.853 27.554 1.00 0.00 C +ATOM 1169 N7 DG B 19 15.039 4.442 26.406 1.00 0.00 N +ATOM 1170 C5 DG B 19 14.704 3.416 25.535 1.00 0.00 C +ATOM 1171 C6 DG B 19 14.429 3.451 24.138 1.00 0.00 C +ATOM 1172 O6 DG B 19 14.446 4.427 23.375 1.00 0.00 O +ATOM 1173 N1 DG B 19 14.123 2.186 23.645 1.00 0.00 N +ATOM 1174 C2 DG B 19 14.091 1.037 24.394 1.00 0.00 C +ATOM 1175 N2 DG B 19 13.773 -0.085 23.737 1.00 0.00 N +ATOM 1176 N3 DG B 19 14.352 0.990 25.697 1.00 0.00 N +ATOM 1177 C4 DG B 19 14.656 2.211 26.198 1.00 0.00 C +ATOM 1178 P DT B 20 18.558 -0.628 29.880 1.00 0.00 P +ATOM 1179 OP1 DT B 20 19.093 -1.612 30.860 1.00 0.00 O +ATOM 1180 OP2 DT B 20 19.359 0.577 29.549 1.00 0.00 O +ATOM 1181 O5' DT B 20 18.278 -1.397 28.509 1.00 0.00 O +ATOM 1182 C5' DT B 20 17.371 -2.500 28.462 1.00 0.00 C +ATOM 1183 C4' DT B 20 17.458 -3.202 27.125 1.00 0.00 C +ATOM 1184 O4' DT B 20 16.921 -2.338 26.091 1.00 0.00 O +ATOM 1185 C3' DT B 20 18.870 -3.588 26.675 1.00 0.00 C +ATOM 1186 O3' DT B 20 18.878 -4.760 25.881 1.00 0.00 O +ATOM 1187 C2' DT B 20 19.255 -2.469 25.727 1.00 0.00 C +ATOM 1188 C1' DT B 20 17.917 -2.075 25.104 1.00 0.00 C +ATOM 1189 N1 DT B 20 17.828 -0.639 24.740 1.00 0.00 N +ATOM 1190 C2 DT B 20 17.473 -0.302 23.449 1.00 0.00 C +ATOM 1191 O2 DT B 20 17.233 -1.129 22.581 1.00 0.00 O +ATOM 1192 N3 DT B 20 17.413 1.050 23.213 1.00 0.00 N +ATOM 1193 C4 DT B 20 17.677 2.071 24.108 1.00 0.00 C +ATOM 1194 O4 DT B 20 17.588 3.243 23.750 1.00 0.00 O +ATOM 1195 C5 DT B 20 18.053 1.644 25.435 1.00 0.00 C +ATOM 1196 C7 DT B 20 18.376 2.676 26.470 1.00 0.00 C +ATOM 1197 C6 DT B 20 18.102 0.333 25.680 1.00 0.00 C +HETATM 1198 ZN ZN B 2 12.870 8.232 24.146 1.00 0.00 ZN +HETATM 1199 ZN ZN C 94 -8.319 -18.103 2.886 1.00 0.00 ZN +END diff --git a/outputs/sc_no_context/seqs/1BC8.fa b/outputs/sc_no_context/seqs/1BC8.fa new file mode 100644 index 0000000..e600ea3 --- /dev/null +++ b/outputs/sc_no_context/seqs/1BC8.fa @@ -0,0 +1,4 @@ +>1BC8, T=0.1, seed=111, num_res=93, num_ligand_res=41, use_ligand_context=True, ligand_cutoff_distance=8.0, batch_size=1, number_of_batches=1, model_path=./model_params/ligandmpnn_v_32_010_25.pt +MDSAITLWQFLLQLLQKPQNKHMICWTSNDGQFKLLQAEEVARLWGIRKNKPNMNYDKLSRALRYYYVKNIIKKVNGQKFVYKFVSYPEILNM +>1BC8, id=1, T=0.1, seed=111, overall_confidence=0.4764, ligand_confidence=0.5422, seq_rec=0.4731 +SRSPISLHEFIDELLSDPKYAHIIRWTSDDGRFRLVKPEEVAKLWGEEKGKPKMNWKNMHKALRGYKKKKIIETVKGKPYEYKFVNYPEHHHH \ No newline at end of file diff --git a/run.py b/run.py index c89c052..66a7843 100644 --- a/run.py +++ b/run.py @@ -1,4 +1,5 @@ import argparse +import copy import json import os.path import random @@ -6,8 +7,6 @@ import numpy as np import torch -from prody import writePDB - from data_utils import ( alphabet, element_dict_rev, @@ -18,8 +17,11 @@ restype_1to3, restype_int_to_str, restype_str_to_int, + write_full_PDB, ) from model_utils import ProteinMPNN +from prody import writePDB +from sc_utils import Packer, pack_side_chains def main(args) -> None: @@ -44,6 +46,8 @@ def main(args) -> None: os.makedirs(base_folder + "seqs", exist_ok=True) if not os.path.exists(base_folder + "backbones"): os.makedirs(base_folder + "backbones", exist_ok=True) + if not os.path.exists(base_folder + "packed"): + os.makedirs(base_folder + "packed", exist_ok=True) if args.save_stats: if not os.path.exists(base_folder + "stats"): os.makedirs(base_folder + "stats", exist_ok=True) @@ -87,6 +91,32 @@ def main(args) -> None: model.to(device) model.eval() + if args.pack_side_chains: + model_sc = Packer( + node_features=128, + edge_features=128, + num_positional_embeddings=16, + num_chain_embeddings=16, + num_rbf=16, + hidden_dim=128, + num_encoder_layers=3, + num_decoder_layers=3, + atom_context_num=16, + lower_bound=0.0, + upper_bound=20.0, + top_k=32, + dropout=0.0, + augment_eps=0.0, + atom37_order=False, + device=device, + num_mix=3, + ) + + checkpoint_sc = torch.load(args.checkpoint_path_sc, map_location=device) + model_sc.load_state_dict(checkpoint_sc["model_state_dict"]) + model_sc.to(device) + model_sc.eval() + if args.pdb_path_multi: with open(args.pdb_path_multi, "r") as fh: pdb_paths = list(json.load(fh)) @@ -156,12 +186,15 @@ def main(args) -> None: print("Designing protein from this path:", pdb) fixed_residues = fixed_residues_multi[pdb] redesigned_residues = redesigned_residues_multi[pdb] + parse_all_atoms_flag = args.ligand_mpnn_use_side_chain_context or ( + args.pack_side_chains and not args.repack_everything + ) protein_dict, backbone, other_atoms, icodes, _ = parse_PDB( pdb, device=device, chains=args.parse_these_chains_only, - parse_all_atoms=args.ligand_mpnn_use_side_chain_context, - parse_atoms_with_zero_occupancy=args.parse_atoms_with_zero_occupancy + parse_all_atoms=parse_all_atoms_flag, + parse_atoms_with_zero_occupancy=args.parse_atoms_with_zero_occupancy, ) # make chain_letter + residue_idx + insertion_code mapping to integers R_idx_list = list(protein_dict["R_idx"].cpu().numpy()) # residue indices @@ -430,6 +463,7 @@ def main(args) -> None: output_fasta = base_folder + "/seqs/" + name + args.file_ending + ".fa" output_backbones = base_folder + "/backbones/" + output_packed = base_folder + "/packed/" output_stats_path = base_folder + "stats/" + name + args.file_ending + ".pt" out_dict = {} @@ -445,6 +479,60 @@ def main(args) -> None: if args.save_stats: torch.save(out_dict, output_stats_path) + if args.pack_side_chains: + if args.verbose: + print("Packing side chains...") + feature_dict_ = featurize( + protein_dict, + cutoff_for_score=8.0, + use_atom_context=args.pack_with_ligand_context, + number_of_ligand_atoms=16, + model_type="ligand_mpnn", + ) + sc_feature_dict = copy.deepcopy(feature_dict_) + B = args.batch_size + for k, v in sc_feature_dict.items(): + if k != "S": + try: + num_dim = len(v.shape) + if num_dim == 2: + sc_feature_dict[k] = v.repeat(B, 1) + elif num_dim == 3: + sc_feature_dict[k] = v.repeat(B, 1, 1) + elif num_dim == 4: + sc_feature_dict[k] = v.repeat(B, 1, 1, 1) + elif num_dim == 5: + sc_feature_dict[k] = v.repeat(B, 1, 1, 1, 1) + except: + pass + X_stack_list = [] + X_m_stack_list = [] + b_factor_stack_list = [] + for _ in range(args.number_of_packs_per_design): + X_list = [] + X_m_list = [] + b_factor_list = [] + for c in range(args.number_of_batches): + sc_feature_dict["S"] = S_list[c] + sc_dict = pack_side_chains( + sc_feature_dict, + model_sc, + args.sc_num_denoising_steps, + args.sc_num_samples, + args.repack_everything, + ) + X_list.append(sc_dict["X"]) + X_m_list.append(sc_dict["X_m"]) + b_factor_list.append(sc_dict["b_factors"]) + + X_stack = torch.cat(X_list, 0) + X_m_stack = torch.cat(X_m_list, 0) + b_factor_stack = torch.cat(b_factor_list, 0) + + X_stack_list.append(X_stack) + X_m_stack_list.append(X_m_stack) + b_factor_stack_list.append(b_factor_stack) + with open(output_fasta, "w") as f: f.write( ">{}, T={}, seed={}, num_res={}, num_ligand_res={}, use_ligand_context={}, ligand_cutoff_distance={}, batch_size={}, number_of_batches={}, model_path={}\n{}\n".format( @@ -512,6 +600,35 @@ def main(args) -> None: + ".pdb", backbone, ) + + # write full PDB files + if args.pack_side_chains: + for c_pack in range(args.number_of_packs_per_design): + X_stack = X_stack_list[c_pack] + X_m_stack = X_m_stack_list[c_pack] + b_factor_stack = b_factor_stack_list[c_pack] + write_full_PDB( + output_packed + + name + + args.packed_suffix + + "_" + + str(ix_suffix) + + "_" + + str(c_pack + 1) + + args.file_ending + + ".pdb", + X_stack[ix].cpu().numpy(), + X_m_stack[ix].cpu().numpy(), + b_factor_stack[ix].cpu().numpy(), + feature_dict["R_idx_original"][0].cpu().numpy(), + protein_dict["chain_letters"], + S_stack[ix].cpu().numpy(), + other_atoms=other_atoms, + icodes=icodes, + force_hetatm=args.force_hetatm, + ) + # ----- + # write fasta lines seq_np = np.array(list(seq)) seq_out_str = [] @@ -797,5 +914,68 @@ def main(args) -> None: help="To parse atoms with zero occupancy in the PDB input files. 0 - do not parse, 1 - parse atoms with zero occupancy", ) + argparser.add_argument( + "--pack_side_chains", + type=int, + default=0, + help="1 - to run side chain packer, 0 - do not run it", + ) + + argparser.add_argument( + "--checkpoint_path_sc", + type=str, + default="./model_params/ligandmpnn_sc_v_32_002_16.pt", + help="Path to model weights.", + ) + + argparser.add_argument( + "--number_of_packs_per_design", + type=int, + default=4, + help="Number of independent side chain packing samples to return per design", + ) + + argparser.add_argument( + "--sc_num_denoising_steps", + type=int, + default=3, + help="Number of denoising/recycling steps to make for side chain packing", + ) + + argparser.add_argument( + "--sc_num_samples", + type=int, + default=16, + help="Number of samples to draw from a mixture distribution and then take a sample with the highest likelihood.", + ) + + argparser.add_argument( + "--repack_everything", + type=int, + default=0, + help="1 - repacks side chains of all residues including the fixed ones; 0 - keeps the side chains fixed for fixed residues", + ) + + argparser.add_argument( + "--force_hetatm", + type=int, + default=0, + help="To force ligand atoms to be written as HETATM to PDB file after packing.", + ) + + argparser.add_argument( + "--packed_suffix", + type=str, + default="_packed", + help="Suffix for packed PDB paths", + ) + + argparser.add_argument( + "--pack_with_ligand_context", + type=int, + default=1, + help="1-pack side chains using ligand context, 0 - do not use it.", + ) + args = argparser.parse_args() main(args) diff --git a/sc_examples.sh b/sc_examples.sh new file mode 100644 index 0000000..bba50d7 --- /dev/null +++ b/sc_examples.sh @@ -0,0 +1,55 @@ +#1 design a new sequence and pack side chains (return 1 side chain packing sample - fast) +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_default_fast" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 0 \ + --pack_with_ligand_context 1 + +#2 design a new sequence and pack side chains (return 4 side chain packing samples) +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_default" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 1 + + +#3 fix specific residues for design and packing +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_fixed_residues" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 1 \ + --fixed_residues "C6 C7 C8 C9 C10 C11 C12 C13 C14 C15" \ + --repack_everything 0 + +#4 fix specific residues for sequence design but repack everything +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_fixed_residues_full_repack" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 1 \ + --fixed_residues "C6 C7 C8 C9 C10 C11 C12 C13 C14 C15" \ + --repack_everything 1 + + +#5 design a new sequence using LigandMPNN but pack side chains without considering ligand/DNA etc atoms +python run.py \ + --model_type "ligand_mpnn" \ + --seed 111 \ + --pdb_path "./inputs/1BC8.pdb" \ + --out_folder "./outputs/sc_no_context" \ + --pack_side_chains 1 \ + --number_of_packs_per_design 4 \ + --pack_with_ligand_context 0 diff --git a/sc_utils.py b/sc_utils.py new file mode 100644 index 0000000..9a688f4 --- /dev/null +++ b/sc_utils.py @@ -0,0 +1,1158 @@ +import sys + +import numpy as np +import torch +import torch.distributions as D +import torch.nn as nn +from model_utils import ( + DecLayer, + DecLayerJ, + EncLayer, + PositionalEncodings, + cat_neighbors_nodes, + gather_edges, + gather_nodes, +) + +from openfold.data.data_transforms import atom37_to_torsion_angles, make_atom14_masks +from openfold.np.residue_constants import ( + restype_atom14_mask, + restype_atom14_rigid_group_positions, + restype_atom14_to_rigid_group, + restype_rigid_group_default_frame, +) +from openfold.utils import feats +from openfold.utils.rigid_utils import Rigid + +torch_pi = torch.tensor(np.pi, device="cpu") + + +map_mpnn_to_af2_seq = torch.tensor( + [ + [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0], + [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], + ], + device="cpu", +) + + +def pack_side_chains( + feature_dict, + model_sc, + num_denoising_steps, + num_samples=10, + repack_everything=True, + num_context_atoms=16, +): + device = feature_dict["X"].device + torsion_dict = make_torsion_features(feature_dict, repack_everything) + feature_dict["X"] = torsion_dict["xyz14_noised"] + feature_dict["X_m"] = torsion_dict["xyz14_m"] + if "Y" not in list(feature_dict): + feature_dict["Y"] = torch.zeros( + [ + feature_dict["X"].shape[0], + feature_dict["X"].shape[1], + num_context_atoms, + 3, + ], + device=device, + ) + feature_dict["Y_t"] = torch.zeros( + [feature_dict["X"].shape[0], feature_dict["X"].shape[1], num_context_atoms], + device=device, + ) + feature_dict["Y_m"] = torch.zeros( + [feature_dict["X"].shape[0], feature_dict["X"].shape[1], num_context_atoms], + device=device, + ) + h_V, h_E, E_idx = model_sc.encode(feature_dict) + feature_dict["h_V"] = h_V + feature_dict["h_E"] = h_E + feature_dict["E_idx"] = E_idx + for step in range(num_denoising_steps): + mean, concentration, mix_logits = model_sc.decode(feature_dict) + mix = D.Categorical(logits=mix_logits) + comp = D.VonMises(mean, concentration) + pred_dist = D.MixtureSameFamily(mix, comp) + predicted_samples = pred_dist.sample([num_samples]) + log_probs_of_samples = pred_dist.log_prob(predicted_samples) + sample = torch.gather( + predicted_samples, dim=0, index=torch.argmax(log_probs_of_samples, 0)[None,] + )[0,] + torsions_pred_unit = torch.cat( + [torch.sin(sample[:, :, :, None]), torch.cos(sample[:, :, :, None])], -1 + ) + torsion_dict["torsions_noised"][:, :, 3:] = torsions_pred_unit * torsion_dict[ + "mask_fix_sc" + ] + torsion_dict["torsions_true"] * (1 - torsion_dict["mask_fix_sc"]) + pred_frames = feats.torsion_angles_to_frames( + torsion_dict["rigids"], + torsion_dict["torsions_noised"], + torsion_dict["aatype"], + torch.tensor(restype_rigid_group_default_frame, device=device), + ) + xyz14_noised = feats.frames_and_literature_positions_to_atom14_pos( + pred_frames, + torsion_dict["aatype"], + torch.tensor(restype_rigid_group_default_frame, device=device), + torch.tensor(restype_atom14_to_rigid_group, device=device), + torch.tensor(restype_atom14_mask, device=device), + torch.tensor(restype_atom14_rigid_group_positions, device=device), + ) + xyz14_noised = xyz14_noised * feature_dict["X_m"][:, :, :, None] + feature_dict["X"] = xyz14_noised + S_af2 = torsion_dict["S_af2"] + + feature_dict["X"] = xyz14_noised + + log_prob = pred_dist.log_prob(sample) * torsion_dict["mask_fix_sc"][ + ..., 0 + ] + 2.0 * (1 - torsion_dict["mask_fix_sc"][..., 0]) + + tmp_types = torch.tensor(restype_atom14_to_rigid_group, device=device)[S_af2] + tmp_types[tmp_types < 4] = 4 + tmp_types -= 4 + atom_types_for_b_factor = torch.nn.functional.one_hot(tmp_types, 4) # [B, L, 14, 4] + + uncertainty = log_prob[:, :, None, :] * atom_types_for_b_factor # [B,L,14,4] + b_factor_pred = uncertainty.sum(-1) # [B, L, 14] + feature_dict["b_factors"] = b_factor_pred + feature_dict["mean"] = mean + feature_dict["concentration"] = concentration + feature_dict["mix_logits"] = mix_logits + feature_dict["log_prob"] = log_prob + feature_dict["sample"] = sample + feature_dict["true_torsion_sin_cos"] = torsion_dict["torsions_true"] + return feature_dict + + +def make_torsion_features(feature_dict, repack_everything=True): + device = feature_dict["mask"].device + + mask = feature_dict["mask"] + B, L = mask.shape + + xyz37 = torch.zeros([B, L, 37, 3], device=device, dtype=torch.float32) + xyz37[:, :, :3] = feature_dict["X"][:, :, :3] + xyz37[:, :, 4] = feature_dict["X"][:, :, 3] + + S_af2 = torch.argmax( + torch.nn.functional.one_hot(feature_dict["S"], 21).float() + @ map_mpnn_to_af2_seq.to(device).float(), + -1, + ) + masks14_37 = make_atom14_masks({"aatype": S_af2}) + temp_dict = { + "aatype": S_af2, + "all_atom_positions": xyz37, + "all_atom_mask": masks14_37["atom37_atom_exists"], + } + torsion_dict = atom37_to_torsion_angles("")(temp_dict) + + rigids = Rigid.make_transform_from_reference( + n_xyz=xyz37[:, :, 0, :], + ca_xyz=xyz37[:, :, 1, :], + c_xyz=xyz37[:, :, 2, :], + eps=1e-9, + ) + + if not repack_everything: + xyz37_true = feature_dict["xyz_37"] + temp_dict_true = { + "aatype": S_af2, + "all_atom_positions": xyz37_true, + "all_atom_mask": masks14_37["atom37_atom_exists"], + } + torsion_dict_true = atom37_to_torsion_angles("")(temp_dict_true) + torsions_true = torch.clone(torsion_dict_true["torsion_angles_sin_cos"])[ + :, :, 3: + ] + mask_fix_sc = feature_dict["chain_mask"][:, :, None, None] + else: + torsions_true = torch.zeros([B, L, 4, 2], device=device) + mask_fix_sc = torch.ones([B, L, 1, 1], device=device) + + random_angle = ( + 2 * torch_pi * torch.rand([S_af2.shape[0], S_af2.shape[1], 4], device=device) + ) + random_sin_cos = torch.cat( + [torch.sin(random_angle)[..., None], torch.cos(random_angle)[..., None]], -1 + ) + torsions_noised = torch.clone(torsion_dict["torsion_angles_sin_cos"]) + torsions_noised[:, :, 3:] = random_sin_cos * mask_fix_sc + torsions_true * ( + 1 - mask_fix_sc + ) + pred_frames = feats.torsion_angles_to_frames( + rigids, + torsions_noised, + S_af2, + torch.tensor(restype_rigid_group_default_frame, device=device), + ) + + xyz14_noised = feats.frames_and_literature_positions_to_atom14_pos( + pred_frames, + S_af2, + torch.tensor(restype_rigid_group_default_frame, device=device), + torch.tensor(restype_atom14_to_rigid_group, device=device), + torch.tensor(restype_atom14_mask, device=device), + torch.tensor(restype_atom14_rigid_group_positions, device=device), + ) + + xyz14_m = masks14_37["atom14_atom_exists"] * mask[:, :, None] + xyz14_noised = xyz14_noised * xyz14_m[:, :, :, None] + torsion_dict["xyz14_m"] = xyz14_m + torsion_dict["xyz14_noised"] = xyz14_noised + torsion_dict["mask_for_loss"] = mask + torsion_dict["rigids"] = rigids + torsion_dict["torsions_noised"] = torsions_noised + torsion_dict["mask_fix_sc"] = mask_fix_sc + torsion_dict["torsions_true"] = torsions_true + torsion_dict["S_af2"] = S_af2 + return torsion_dict + + +class Packer(nn.Module): + def __init__( + self, + edge_features=128, + node_features=128, + num_positional_embeddings=16, + num_chain_embeddings=16, + num_rbf=16, + top_k=30, + augment_eps=0.0, + atom37_order=False, + device=None, + atom_context_num=16, + lower_bound=0.0, + upper_bound=20.0, + hidden_dim=128, + num_encoder_layers=3, + num_decoder_layers=3, + dropout=0.1, + num_mix=3, + ): + super(Packer, self).__init__() + self.edge_features = edge_features + self.node_features = node_features + self.num_positional_embeddings = num_positional_embeddings + self.num_chain_embeddings = num_chain_embeddings + self.num_rbf = num_rbf + self.top_k = top_k + self.augment_eps = augment_eps + self.atom37_order = atom37_order + self.device = device + self.atom_context_num = atom_context_num + self.lower_bound = lower_bound + self.upper_bound = upper_bound + + self.hidden_dim = hidden_dim + self.num_encoder_layers = num_encoder_layers + self.num_decoder_layers = num_decoder_layers + self.dropout = dropout + self.softplus = nn.Softplus(beta=1, threshold=20) + + self.features = ProteinFeatures( + edge_features=edge_features, + node_features=node_features, + num_positional_embeddings=num_positional_embeddings, + num_chain_embeddings=num_chain_embeddings, + num_rbf=num_rbf, + top_k=top_k, + augment_eps=augment_eps, + atom37_order=atom37_order, + device=device, + atom_context_num=atom_context_num, + lower_bound=lower_bound, + upper_bound=upper_bound, + ) + + self.W_e = nn.Linear(edge_features, hidden_dim, bias=True) + self.W_v = nn.Linear(node_features, hidden_dim, bias=True) + self.W_f = nn.Linear(edge_features, hidden_dim, bias=True) + self.W_v_sc = nn.Linear(node_features, hidden_dim, bias=True) + self.linear_down = nn.Linear(2 * hidden_dim, hidden_dim, bias=True) + self.W_torsions = nn.Linear(hidden_dim, 4 * 3 * num_mix, bias=True) + self.num_mix = num_mix + + self.dropout = nn.Dropout(dropout) + + # Encoder layers + self.encoder_layers = nn.ModuleList( + [ + EncLayer(hidden_dim, hidden_dim * 2, dropout=dropout) + for _ in range(num_encoder_layers) + ] + ) + + self.W_c = nn.Linear(hidden_dim, hidden_dim, bias=True) + self.W_e_context = nn.Linear(hidden_dim, hidden_dim, bias=True) + + self.W_nodes_y = nn.Linear(hidden_dim, hidden_dim, bias=True) + self.W_edges_y = nn.Linear(hidden_dim, hidden_dim, bias=True) + + self.context_encoder_layers = nn.ModuleList( + [DecLayer(hidden_dim, hidden_dim * 2, dropout=dropout) for _ in range(2)] + ) + + self.V_C = nn.Linear(hidden_dim, hidden_dim, bias=False) + self.V_C_norm = nn.LayerNorm(hidden_dim) + self.y_context_encoder_layers = nn.ModuleList( + [DecLayerJ(hidden_dim, hidden_dim, dropout=dropout) for _ in range(2)] + ) + + self.h_V_C_dropout = nn.Dropout(dropout) + + # Decoder layers + self.decoder_layers = nn.ModuleList( + [ + DecLayer(hidden_dim, hidden_dim * 3, dropout=dropout) + for _ in range(num_decoder_layers) + ] + ) + + for p in self.parameters(): + if p.dim() > 1: + nn.init.xavier_uniform_(p) + + def encode(self, feature_dict): + mask = feature_dict["mask"] + V, E, E_idx, Y_nodes, Y_edges, E_context, Y_m = self.features.features_encode( + feature_dict + ) + + h_E_context = self.W_e_context(E_context) + h_V = self.W_v(V) + h_E = self.W_e(E) + mask_attend = gather_nodes(mask.unsqueeze(-1), E_idx).squeeze(-1) + mask_attend = mask.unsqueeze(-1) * mask_attend + for layer in self.encoder_layers: + h_V, h_E = layer(h_V, h_E, E_idx, mask, mask_attend) + + h_V_C = self.W_c(h_V) + Y_m_edges = Y_m[:, :, :, None] * Y_m[:, :, None, :] + Y_nodes = self.W_nodes_y(Y_nodes) + Y_edges = self.W_edges_y(Y_edges) + for i in range(len(self.context_encoder_layers)): + Y_nodes = self.y_context_encoder_layers[i](Y_nodes, Y_edges, Y_m, Y_m_edges) + h_E_context_cat = torch.cat([h_E_context, Y_nodes], -1) + h_V_C = self.context_encoder_layers[i](h_V_C, h_E_context_cat, mask, Y_m) + + h_V_C = self.V_C(h_V_C) + h_V = h_V + self.V_C_norm(self.h_V_C_dropout(h_V_C)) + + return h_V, h_E, E_idx + + def decode(self, feature_dict): + h_V = feature_dict["h_V"] + h_E = feature_dict["h_E"] + E_idx = feature_dict["E_idx"] + mask = feature_dict["mask"] + device = h_V.device + V, F = self.features.features_decode(feature_dict) + + h_F = self.W_f(F) + h_EF = torch.cat([h_E, h_F], -1) + + h_V_sc = self.W_v_sc(V) + h_V_combined = torch.cat([h_V, h_V_sc], -1) + h_V = self.linear_down(h_V_combined) + + for layer in self.decoder_layers: + h_EV = cat_neighbors_nodes(h_V, h_EF, E_idx) + h_V = layer(h_V, h_EV, mask) + + torsions = self.W_torsions(h_V) + torsions = torsions.reshape(h_V.shape[0], h_V.shape[1], 4, self.num_mix, 3) + mean = torsions[:, :, :, :, 0].float() + concentration = 0.1 + self.softplus(torsions[:, :, :, :, 1]).float() + mix_logits = torsions[:, :, :, :, 2].float() + return mean, concentration, mix_logits + + +class ProteinFeatures(nn.Module): + def __init__( + self, + edge_features=128, + node_features=128, + num_positional_embeddings=16, + num_chain_embeddings=16, + num_rbf=16, + top_k=30, + augment_eps=0.0, + atom37_order=False, + device=None, + atom_context_num=16, + lower_bound=0.0, + upper_bound=20.0, + ): + """Extract protein features""" + super(ProteinFeatures, self).__init__() + self.edge_features = edge_features + self.node_features = node_features + self.num_positional_embeddings = num_positional_embeddings + self.num_chain_embeddings = num_chain_embeddings + self.num_rbf = num_rbf + self.top_k = top_k + self.augment_eps = augment_eps + self.atom37_order = atom37_order + self.device = device + self.atom_context_num = atom_context_num + self.lower_bound = lower_bound + self.upper_bound = upper_bound + + # deal with oxygen index + # ------ + self.N_idx = 0 + self.CA_idx = 1 + self.C_idx = 2 + + if atom37_order: + self.O_idx = 4 + else: + self.O_idx = 3 + # ------- + self.positional_embeddings = PositionalEncodings(num_positional_embeddings) + + # Features for the encoder + enc_node_in = 21 # alphabet for the sequence + enc_edge_in = ( + num_positional_embeddings + num_rbf * 25 + ) # positional + distance features + + self.enc_node_in = enc_node_in + self.enc_edge_in = enc_edge_in + + self.enc_edge_embedding = nn.Linear(enc_edge_in, edge_features, bias=False) + self.enc_norm_edges = nn.LayerNorm(edge_features) + self.enc_node_embedding = nn.Linear(enc_node_in, node_features, bias=False) + self.enc_norm_nodes = nn.LayerNorm(node_features) + + # Features for the decoder + dec_node_in = 14 * atom_context_num * num_rbf + dec_edge_in = num_rbf * 14 * 14 + 42 + + self.dec_node_in = dec_node_in + self.dec_edge_in = dec_edge_in + + self.W_XY_project_down1 = nn.Linear(num_rbf + 120, num_rbf, bias=True) + self.dec_edge_embedding1 = nn.Linear(dec_edge_in, edge_features, bias=False) + self.dec_norm_edges1 = nn.LayerNorm(edge_features) + self.dec_node_embedding1 = nn.Linear(dec_node_in, node_features, bias=False) + self.dec_norm_nodes1 = nn.LayerNorm(node_features) + + self.node_project_down = nn.Linear( + 5 * num_rbf + 64 + 4, node_features, bias=True + ) + self.norm_nodes = nn.LayerNorm(node_features) + + self.type_linear = nn.Linear(147, 64) + + self.y_nodes = nn.Linear(147, node_features, bias=False) + self.y_edges = nn.Linear(num_rbf, node_features, bias=False) + + self.norm_y_edges = nn.LayerNorm(node_features) + self.norm_y_nodes = nn.LayerNorm(node_features) + + self.periodic_table_features = torch.tensor( + [ + [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 51, + 52, + 53, + 54, + 55, + 56, + 57, + 58, + 59, + 60, + 61, + 62, + 63, + 64, + 65, + 66, + 67, + 68, + 69, + 70, + 71, + 72, + 73, + 74, + 75, + 76, + 77, + 78, + 79, + 80, + 81, + 82, + 83, + 84, + 85, + 86, + 87, + 88, + 89, + 90, + 91, + 92, + 93, + 94, + 95, + 96, + 97, + 98, + 99, + 100, + 101, + 102, + 103, + 104, + 105, + 106, + 107, + 108, + 109, + 110, + 111, + 112, + 113, + 114, + 115, + 116, + 117, + 118, + ], + [ + 0, + 1, + 18, + 1, + 2, + 13, + 14, + 15, + 16, + 17, + 18, + 1, + 2, + 13, + 14, + 15, + 16, + 17, + 18, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 1, + 2, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 1, + 2, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + ], + [ + 0, + 1, + 1, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + ], + ], + dtype=torch.long, + device=device, + ) + + def _dist(self, X, mask, eps=1e-6): + mask_2D = torch.unsqueeze(mask, 1) * torch.unsqueeze(mask, 2) + dX = torch.unsqueeze(X, 1) - torch.unsqueeze(X, 2) + D = mask_2D * torch.sqrt(torch.sum(dX**2, 3) + eps) + D_max, _ = torch.max(D, -1, keepdim=True) + D_adjust = D + (1.0 - mask_2D) * D_max + sampled_top_k = self.top_k + D_neighbors, E_idx = torch.topk( + D_adjust, np.minimum(self.top_k, X.shape[1]), dim=-1, largest=False + ) + return D_neighbors, E_idx + + def _make_angle_features(self, A, B, C, Y): + v1 = A - B + v2 = C - B + e1 = torch.nn.functional.normalize(v1, dim=-1) + e1_v2_dot = torch.einsum("bli, bli -> bl", e1, v2)[..., None] + u2 = v2 - e1 * e1_v2_dot + e2 = torch.nn.functional.normalize(u2, dim=-1) + e3 = torch.cross(e1, e2, dim=-1) + R_residue = torch.cat( + (e1[:, :, :, None], e2[:, :, :, None], e3[:, :, :, None]), dim=-1 + ) + + local_vectors = torch.einsum( + "blqp, blyq -> blyp", R_residue, Y - B[:, :, None, :] + ) + + rxy = torch.sqrt(local_vectors[..., 0] ** 2 + local_vectors[..., 1] ** 2 + 1e-8) + f1 = local_vectors[..., 0] / rxy + f2 = local_vectors[..., 1] / rxy + rxyz = torch.norm(local_vectors, dim=-1) + 1e-8 + f3 = rxy / rxyz + f4 = local_vectors[..., 2] / rxyz + + f = torch.cat([f1[..., None], f2[..., None], f3[..., None], f4[..., None]], -1) + return f + + def _rbf( + self, + D, + D_mu_shape=[1, 1, 1, -1], + lower_bound=0.0, + upper_bound=20.0, + num_bins=16, + ): + device = D.device + D_min, D_max, D_count = lower_bound, upper_bound, num_bins + D_mu = torch.linspace(D_min, D_max, D_count, device=device) + D_mu = D_mu.view(D_mu_shape) + D_sigma = (D_max - D_min) / D_count + D_expand = torch.unsqueeze(D, -1) + RBF = torch.exp(-(((D_expand - D_mu) / D_sigma) ** 2)) + return RBF + + def _get_rbf( + self, + A, + B, + E_idx, + D_mu_shape=[1, 1, 1, -1], + lower_bound=2.0, + upper_bound=22.0, + num_bins=16, + ): + D_A_B = torch.sqrt( + torch.sum((A[:, :, None, :] - B[:, None, :, :]) ** 2, -1) + 1e-6 + ) # [B, L, L] + D_A_B_neighbors = gather_edges(D_A_B[:, :, :, None], E_idx)[ + :, :, :, 0 + ] # [B,L,K] + RBF_A_B = self._rbf( + D_A_B_neighbors, + D_mu_shape=D_mu_shape, + lower_bound=lower_bound, + upper_bound=upper_bound, + num_bins=num_bins, + ) + return RBF_A_B + + def features_encode(self, features): + """ + make protein graph and encode backbone + """ + S = features["S"] + X = features["X"] + Y = features["Y"] + Y_m = features["Y_m"] + Y_t = features["Y_t"] + mask = features["mask"] + R_idx = features["R_idx"] + chain_labels = features["chain_labels"] + + if self.training and self.augment_eps > 0: + X = X + self.augment_eps * torch.randn_like(X) + + Ca = X[:, :, self.CA_idx, :] + N = X[:, :, self.N_idx, :] + C = X[:, :, self.C_idx, :] + O = X[:, :, self.O_idx, :] + + b = Ca - N + c = C - Ca + a = torch.cross(b, c, dim=-1) + Cb = -0.58273431 * a + 0.56802827 * b - 0.54067466 * c + Ca # shift from CA + + _, E_idx = self._dist(Ca, mask) + + backbone_coords_list = [N, Ca, C, O, Cb] + + RBF_all = [] + for atom_1 in backbone_coords_list: + for atom_2 in backbone_coords_list: + RBF_all.append( + self._get_rbf( + atom_1, + atom_2, + E_idx, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + ) + RBF_all = torch.cat(tuple(RBF_all), dim=-1) + + offset = R_idx[:, :, None] - R_idx[:, None, :] + offset = gather_edges(offset[:, :, :, None], E_idx)[:, :, :, 0] # [B, L, K] + + d_chains = ( + (chain_labels[:, :, None] - chain_labels[:, None, :]) == 0 + ).long() # find self vs non-self interaction + E_chains = gather_edges(d_chains[:, :, :, None], E_idx)[:, :, :, 0] + E_positional = self.positional_embeddings(offset.long(), E_chains) + E = torch.cat((E_positional, RBF_all), -1) + E = self.enc_edge_embedding(E) + E = self.enc_norm_edges(E) + + V = torch.nn.functional.one_hot(S, self.enc_node_in).float() + V = self.enc_node_embedding(V) + V = self.enc_norm_nodes(V) + + Y_t = Y_t.long() + Y_t_g = self.periodic_table_features[1][Y_t] # group; 19 categories including 0 + Y_t_p = self.periodic_table_features[2][Y_t] # period; 8 categories including 0 + + Y_t_g_1hot_ = torch.nn.functional.one_hot(Y_t_g, 19) # [B, L, M, 19] + Y_t_p_1hot_ = torch.nn.functional.one_hot(Y_t_p, 8) # [B, L, M, 8] + Y_t_1hot_ = torch.nn.functional.one_hot(Y_t, 120) # [B, L, M, 120] + + Y_t_1hot_ = torch.cat( + [Y_t_1hot_, Y_t_g_1hot_, Y_t_p_1hot_], -1 + ) # [B, L, M, 147] + Y_t_1hot = self.type_linear(Y_t_1hot_.float()) + + D_N_Y = torch.sqrt( + torch.sum((N[:, :, None, :] - Y) ** 2, -1) + 1e-6 + ) # [B, L, M, num_bins] + D_N_Y = self._rbf( + D_N_Y, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + + D_Ca_Y = torch.sqrt( + torch.sum((Ca[:, :, None, :] - Y) ** 2, -1) + 1e-6 + ) # [B, L, M, num_bins] + D_Ca_Y = self._rbf( + D_Ca_Y, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + + D_C_Y = torch.sqrt( + torch.sum((C[:, :, None, :] - Y) ** 2, -1) + 1e-6 + ) # [B, L, M, num_bins] + D_C_Y = self._rbf( + D_C_Y, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + + D_O_Y = torch.sqrt( + torch.sum((O[:, :, None, :] - Y) ** 2, -1) + 1e-6 + ) # [B, L, M, num_bins] + D_O_Y = self._rbf( + D_O_Y, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + + D_Cb_Y = torch.sqrt( + torch.sum((Cb[:, :, None, :] - Y) ** 2, -1) + 1e-6 + ) # [B, L, M, num_bins] + D_Cb_Y = self._rbf( + D_Cb_Y, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + + f_angles = self._make_angle_features(N, Ca, C, Y) + + D_all = torch.cat( + (D_N_Y, D_Ca_Y, D_C_Y, D_O_Y, D_Cb_Y, Y_t_1hot, f_angles), dim=-1 + ) # [B,L,M,5*num_bins+5] + E_context = self.node_project_down(D_all) # [B, L, M, node_features] + E_context = self.norm_nodes(E_context) + + Y_edges = self._rbf( + torch.sqrt( + torch.sum((Y[:, :, :, None, :] - Y[:, :, None, :, :]) ** 2, -1) + 1e-6 + ) + ) # [B, L, M, M, num_bins] + + Y_edges = self.y_edges(Y_edges) + Y_nodes = self.y_nodes(Y_t_1hot_.float()) + + Y_edges = self.norm_y_edges(Y_edges) + Y_nodes = self.norm_y_nodes(Y_nodes) + + return V, E, E_idx, Y_nodes, Y_edges, E_context, Y_m + + def features_decode(self, features): + """ + Make features for decoding. Explicit side chain atom and other atom distances. + """ + + S = features["S"] + X = features["X"] + X_m = features["X_m"] + mask = features["mask"] + E_idx = features["E_idx"] + + Y = features["Y"][:, :, : self.atom_context_num] + Y_m = features["Y_m"][:, :, : self.atom_context_num] + Y_t = features["Y_t"][:, :, : self.atom_context_num] + + X_m = X_m * mask[:, :, None] + device = S.device + + B, L, _, _ = X.shape + + RBF_sidechain = [] + X_m_gathered = gather_nodes(X_m, E_idx) # [B, L, K, 14] + + for i in range(14): + for j in range(14): + rbf_features = self._get_rbf( + X[:, :, i, :], + X[:, :, j, :], + E_idx, + D_mu_shape=[1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) + rbf_features = ( + rbf_features + * X_m[:, :, i, None, None] + * X_m_gathered[:, :, :, j, None] + ) + RBF_sidechain.append(rbf_features) + + D_XY = torch.sqrt( + torch.sum((X[:, :, :, None, :] - Y[:, :, None, :, :]) ** 2, -1) + 1e-6 + ) # [B, L, 14, atom_context_num] + XY_features = self._rbf( + D_XY, + D_mu_shape=[1, 1, 1, 1, -1], + lower_bound=self.lower_bound, + upper_bound=self.upper_bound, + num_bins=self.num_rbf, + ) # [B, L, 14, atom_context_num, num_rbf] + XY_features = XY_features * X_m[:, :, :, None, None] * Y_m[:, :, None, :, None] + + Y_t_1hot = torch.nn.functional.one_hot( + Y_t.long(), 120 + ).float() # [B, L, atom_context_num, 120] + XY_Y_t = torch.cat( + [XY_features, Y_t_1hot[:, :, None, :, :].repeat(1, 1, 14, 1, 1)], -1 + ) # [B, L, 14, atom_context_num, num_rbf+120] + XY_Y_t = self.W_XY_project_down1( + XY_Y_t + ) # [B, L, 14, atom_context_num, num_rbf] + XY_features = XY_Y_t.view([B, L, -1]) + + V = self.dec_node_embedding1(XY_features) + V = self.dec_norm_nodes1(V) + + S_1h = torch.nn.functional.one_hot(S, self.enc_node_in).float() + S_1h_gathered = gather_nodes(S_1h, E_idx) # [B, L, K, 21] + S_features = torch.cat( + [S_1h[:, :, None, :].repeat(1, 1, E_idx.shape[2], 1), S_1h_gathered], -1 + ) # [B, L, K, 42] + + F = torch.cat( + tuple(RBF_sidechain), dim=-1 + ) # [B,L,atom_context_num,14*14*num_rbf] + F = torch.cat([F, S_features], -1) + F = self.dec_edge_embedding1(F) + F = self.dec_norm_edges1(F) + return V, F