From e2f45dfa6887e7b500c01bbda0437825815c9a07 Mon Sep 17 00:00:00 2001 From: juliav Date: Wed, 5 Nov 2025 19:28:13 +0200 Subject: [PATCH 1/7] Add CIF file support with align/tmalign improvements - Added support for writing mmCIF files - Added CIF file support in stack and align modules - Added TMalign functionality and stack operations - Updated tests and documentation --- .gitignore | 4 + biopandas/__init__.py | 2 +- biopandas/align/__init__.py | 15 + biopandas/align/align.py | 71 + biopandas/align/tmalign.py | 218 + biopandas/mmcif/pandas_mmcif.py | 160 +- biopandas/pdb/pandas_pdb.py | 12 +- biopandas/stack/__init__.py | 14 + biopandas/stack/stack.py | 216 + biopandas/test_dir/3eiy.pdb | 2147 ++ biopandas/test_dir/4eiy_anisouchunk.pdb | 10 + biopandas/test_dir/AF-Q5VSL9-F1-model_v4.pdb | 6832 ++++ docs/CHANGELOG.md | 8 + .../biopandas.mmcif/PandasMMCIF.md | 139 +- docs/api_modules/biopandas.mol2/PandasMol2.md | 16 +- .../biopandas.mol2/split_multimol2.md | 2 + docs/api_modules/biopandas.pdb/PandasPdb.md | 212 +- docs/api_subpackages/biopandas.align.md | 173 + docs/api_subpackages/biopandas.mmcif.md | 141 +- docs/api_subpackages/biopandas.mmtf.md | 319 + docs/api_subpackages/biopandas.mol2.md | 20 +- docs/api_subpackages/biopandas.pdb.md | 214 +- docs/api_subpackages/biopandas.stack.md | 143 + docs/api_subpackages/biopandas.testutils.md | 2 +- docs/installation.md | 1 + docs/make_api.py | 9 +- docs/tutorials/Working with Alignments.ipynb | 420 + docs/tutorials/Working with Alignments.md | 203 + ...ng_with_MMTF_Structure_in_DataFrames.ipynb | 5386 ++- ...g_with_MOL2_Structures_in_DataFrames.ipynb | 4 +- ...king_with_MOL2_Structures_in_DataFrames.md | 40 +- ...ng_with_PDB_Structures_in_DataFrames.ipynb | 1585 +- ...rking_with_PDB_Structures_in_DataFrames.md | 1943 +- .../Working_with_Structure_Collections.ipynb | 504 + .../Working_with_Structure_Collections.md | 249 + ..._with_mmCIF_Structures_in_DataFrames.ipynb | 953 +- ...ing_with_mmCIF_Structures_in_DataFrames.md | 120 +- ...th_mmCIF_Structures_in_DataFrames_62_0.png | Bin 29100 -> 15557 bytes ...th_mmCIF_Structures_in_DataFrames_63_0.png | Bin 11340 -> 45326 bytes ...th_mmCIF_Structures_in_DataFrames_64_0.png | Bin 11340 -> 16155 bytes docs/tutorials/data/1ycr.pdb | 1161 + docs/tutorials/data/2d7t.pdb | 1911 ++ docs/tutorials/data/3eiy_stripped.pdb.gz | Bin 37938 -> 38129 bytes docs/tutorials/data/4eiy_anisouchunk.pdb | 10 + docs/tutorials/data/AF-Q5VSL9-F1-model_v3.pdb | 6832 ++++ docs/tutorials/data/AF-Q5VSL9-F1-model_v4.pdb | 6832 ++++ mkdocs.yml | 4 +- setup.py | 107 +- tests/align/__init__.py | 0 tests/align/data/2d7t.pdb | 1911 ++ tests/align/data/2jyf.pdb | 27811 ++++++++++++++++ tests/align/data/3eiy.pdb | 2147 ++ tests/align/data/4eiy_anisouchunk.pdb | 10 + tests/align/data/tmalign_output.txt | 13 + tests/align/test_align.py | 55 + tests/align/test_tmalign.py | 227 + tests/pdb/data/AF-Q5VSL9-F1-model_v6.pdb | 6832 ++++ tests/pdb/test_read_pdb.py | 2 +- tests/stack/__init__.py | 0 tests/stack/data/1ycr.pdb | 1161 + tests/stack/data/2d7t.pdb | 1911 ++ tests/stack/data/3eiy.cif | 3181 ++ tests/stack/data/3eiy.cif.gz | Bin 0 -> 50273 bytes tests/stack/data/3eiy.pdb | 1330 + tests/stack/data/3eiy.pdb.gz | Bin 0 -> 38916 bytes tests/stack/data/4eiy_anisouchunk.pdb | 5 + tests/stack/data/AF-Q5VSL9-F1-model_v6.pdb | 6718 ++++ tests/stack/test_read_stack.py | 137 + tests/stack/test_stack.py | 132 + tests/stack/test_write_stack.py | 63 + 70 files changed, 88827 insertions(+), 4183 deletions(-) create mode 100644 biopandas/align/__init__.py create mode 100644 biopandas/align/align.py create mode 100644 biopandas/align/tmalign.py create mode 100644 biopandas/stack/__init__.py create mode 100644 biopandas/stack/stack.py create mode 100644 biopandas/test_dir/3eiy.pdb create mode 100644 biopandas/test_dir/4eiy_anisouchunk.pdb create mode 100644 biopandas/test_dir/AF-Q5VSL9-F1-model_v4.pdb create mode 100644 docs/api_subpackages/biopandas.align.md create mode 100644 docs/api_subpackages/biopandas.mmtf.md create mode 100644 docs/api_subpackages/biopandas.stack.md create mode 100644 docs/tutorials/Working with Alignments.ipynb create mode 100644 docs/tutorials/Working with Alignments.md create mode 100644 docs/tutorials/Working_with_Structure_Collections.ipynb create mode 100644 docs/tutorials/Working_with_Structure_Collections.md create mode 100644 docs/tutorials/data/1ycr.pdb create mode 100644 docs/tutorials/data/2d7t.pdb create mode 100644 docs/tutorials/data/4eiy_anisouchunk.pdb create mode 100644 docs/tutorials/data/AF-Q5VSL9-F1-model_v3.pdb create mode 100644 docs/tutorials/data/AF-Q5VSL9-F1-model_v4.pdb create mode 100644 tests/align/__init__.py create mode 100644 tests/align/data/2d7t.pdb create mode 100644 tests/align/data/2jyf.pdb create mode 100644 tests/align/data/3eiy.pdb create mode 100644 tests/align/data/4eiy_anisouchunk.pdb create mode 100644 tests/align/data/tmalign_output.txt create mode 100644 tests/align/test_align.py create mode 100644 tests/align/test_tmalign.py create mode 100644 tests/pdb/data/AF-Q5VSL9-F1-model_v6.pdb create mode 100644 tests/stack/__init__.py create mode 100644 tests/stack/data/1ycr.pdb create mode 100644 tests/stack/data/2d7t.pdb create mode 100644 tests/stack/data/3eiy.cif create mode 100644 tests/stack/data/3eiy.cif.gz create mode 100644 tests/stack/data/3eiy.pdb create mode 100644 tests/stack/data/3eiy.pdb.gz create mode 100644 tests/stack/data/4eiy_anisouchunk.pdb create mode 100644 tests/stack/data/AF-Q5VSL9-F1-model_v6.pdb create mode 100644 tests/stack/test_read_stack.py create mode 100644 tests/stack/test_stack.py create mode 100644 tests/stack/test_write_stack.py diff --git a/.gitignore b/.gitignore index 5a606cd..2a1f761 100644 --- a/.gitignore +++ b/.gitignore @@ -4,6 +4,8 @@ docs/tutorials/Working_with_mmCIF_Structures_in_DataFrames_files/* docs/tutorials/Working_with_MOL2_Structures_in_DataFrames_files/* docs/tutorials/Working_with_PDB_Structures_in_DataFrames_files/* docs/tutorials/data/3eiy_stripped.pdb.gz +docs/tutorials/data/*output/ +docs/tutorials/data/aligned_structures/ docs/api_subpackages/ docs/api_modules docs/py-docstring-parser/ @@ -35,3 +37,5 @@ doc/_build *ENV .DS_store .idea +/biopandas/align/USalign.exe +/biopandas/align/USalign diff --git a/biopandas/__init__.py b/biopandas/__init__.py index 0a00907..98bb995 100644 --- a/biopandas/__init__.py +++ b/biopandas/__init__.py @@ -24,5 +24,5 @@ # 'X.Y.dev0' is the canonical version of 'X.Y.dev' # -__version__ = "0.5.1" +__version__ = "0.6.0dev" __author__ = "Sebastian Raschka " diff --git a/biopandas/align/__init__.py b/biopandas/align/__init__.py new file mode 100644 index 0000000..75a4713 --- /dev/null +++ b/biopandas/align/__init__.py @@ -0,0 +1,15 @@ +# BioPandas +# Author: Sebastian Raschka +# License: BSD 3 clause +# Project Website: http://rasbt.github.io/biopandas/ +# Code Repository: https://github.com/rasbt/biopandas + +""" +BioPandas module for working with a collection +Protein Data Bank (PDB) files. +""" + +from .align import Align +from .tmalign import TMAlign + +__all__ = ['Align', 'TMAlign'] \ No newline at end of file diff --git a/biopandas/align/align.py b/biopandas/align/align.py new file mode 100644 index 0000000..624c501 --- /dev/null +++ b/biopandas/align/align.py @@ -0,0 +1,71 @@ +""" Class for aligning PDB structures""" + +# BioPandas +# Author: Sebastian Raschka +# License: BSD 3 clause +# Project Website: http://rasbt.github.io/biopandas/ +# Code Repository: https://github.com/rasbt/biopandas + +import tempfile +from copy import deepcopy + +import numpy as np + + +class Align(): + def __init__(self): + pass + + def write_pdb_to_temp_file(self, pdb): + """Write a PandasPdb/PandasMmcif object's data to a temporary structure file and return the file handle. + :param pdb: the Pandas object to write to the file. + + :return: file handle + """ + # if pdb is PandasPdb object,call to_pdb, if PandasMmcif, call to_mmcif + if hasattr(pdb, 'to_pdb'): + temp_file = tempfile.NamedTemporaryFile(delete=False, suffix='.pdb') + pdb.to_pdb(path=temp_file.name, records=None, gz=False, append_newline=True) + elif hasattr(pdb, 'to_mmcif'): + temp_file = tempfile.NamedTemporaryFile(delete=False, suffix='.cif') + pdb.to_mmcif(path=temp_file.name, records=None, gz=False) + + return temp_file + + def filter_and_validate_chain(self, pdb, chain_id): + """Filter the PandasPdb by chain_id and validate the presence of the chain. + :param pdb: the PandasPdb object to filter. + :param chain_id: the chain ID to filter by. + + :return: filtered_pdb + """ + # need to find if chain is called chain_id, label_asym_id or auth_asym_id. + # order for checking: chain_id, auth_asym_id, label_asym_id + chain_col = None + if 'chain_id' not in pdb.df['ATOM'].columns: + if 'auth_asym_id' in pdb.df['ATOM'].columns: + chain_col = 'auth_asym_id' + elif 'label_asym_id' in pdb.df['ATOM'].columns: + chain_col = 'label_asym_id' + else: + raise ValueError("No recognized chain identifier column found in the ATOM dataframe.") + else: + chain_col = 'chain_id' + + filtered_pdb = deepcopy(pdb) + filtered_atoms = pdb.df['ATOM'][pdb.df['ATOM'][chain_col].isin([chain_id])] + if filtered_atoms.empty: + raise ValueError(f"No such chain '{chain_id}' found in the structure.") + filtered_pdb.df['ATOM'] = filtered_atoms + return filtered_pdb + + def transform(self, coords, matrix, translation): + """Apply the rotation matrix and translation vector to the structure. + :param coords: the coordinates to transform. + :param matrix: the rotation matrix. + :param translation: the translation vector. + + :return: transformed coordinates as a numpy array. + """ + + return np.dot(coords, matrix.T) + translation diff --git a/biopandas/align/tmalign.py b/biopandas/align/tmalign.py new file mode 100644 index 0000000..e1a3280 --- /dev/null +++ b/biopandas/align/tmalign.py @@ -0,0 +1,218 @@ +import os +import subprocess +import tempfile +from copy import deepcopy + +import numpy as np + +from biopandas.align.align import Align +from biopandas.pdb import PandasPdb +from biopandas.stack.stack import PandasPdbStack + + +class TMAlign(Align): + """ + Class to align structures using TMalign and transform the mobile structure(s) while extracting TM-scores. + TODO: extend to handle multiple chains in multiple structures. + """ + def __init__(self, tmalign_path: str=None): + """ + Initialize the TMAlign object with the path to the TMalign executable. + :param tmalign_path: + + return None + """ + super().__init__() + + path_script = os.path.dirname(os.path.abspath(__file__)) + + if tmalign_path is not None: + if os.path.exists(tmalign_path): + self.tmalign_path = tmalign_path + else: + raise FileNotFoundError(f"TMalign executable not found at {tmalign_path}.") + elif os.path.exists(os.path.join(path_script, './USalign')): + self.tmalign_path = os.path.join(path_script, './USalign') + elif os.path.exists(os.path.join(path_script, './USalign.exe')): + self.tmalign_path = os.path.join(path_script, './USalign.exe') + # if our script has 'tests' in it, the path changes to "../../biopandas/align/" + elif os.path.exists(os.path.join(path_script, '../../biopandas/align/USalign')): + self.tmalign_path = os.path.join(path_script, '../../biopandas/align/USalign') + elif os.path.exists(os.path.join(path_script, '../../biopandas/align/USalign.exe')): + self.tmalign_path = os.path.join(path_script, '../../biopandas/align/USalign.exe') + else: + raise ValueError("Please provide the path to the TMalign executable.") + + def parse_tmalign_rotation_matrix(self, file_path: str) -> (np.array, np.array): + """Parse the rotation matrix of TMalign and translation vector from the TMalign output file. + :param file_path: the path to the TMalign output file. + + :return: matrix, translation + """ + matrix = np.zeros((3, 3)) + translation = np.zeros(3) + if os.path.exists(file_path) is False: + raise FileNotFoundError(f"TMalign output file not found at {file_path}.") + + with open(file_path, 'r') as file: + for line in file: + if line.startswith('------ The rotation matrix to rotate'): + next(file) # Skip the header line + for i in range(3): + parts = next(file).split() + translation[i] = float(parts[1]) + matrix[i, :] = list(map(float, parts[2:5])) + return matrix, translation + + + def transform_coords(self, pdb, matrix, translation, type='ATOM'): + """Apply the rotation matrix and translation vector to the structure. + :param pdb: the PandasPdb object to transform. + :param type: the record type to transform. + :param matrix: the rotation matrix. + :param translation: the translation vector. + + :return: transformed_pdb + """ + transformed_pdb = deepcopy(pdb) + + # check if you have x_coord or Cartn_x + if 'x_coord' in pdb.df[type].columns: + coord_cols = ['x_coord', 'y_coord', 'z_coord'] + elif 'Cartn_x' in pdb.df[type].columns: + coord_cols = ['Cartn_x', 'Cartn_y', 'Cartn_z'] + else: + raise ValueError(f"No recognized coordinate columns found in the {type} dataframe.") + + coords = pdb.df[type][coord_cols].values + transformed_coords = self.transform(coords, matrix, translation) + transformed_pdb.df[type][coord_cols] = transformed_coords + return transformed_pdb + + + def process_structure_for_tmalign(self, target_file, mobile_pdb: PandasPdb, mobile_chain: str) -> (PandasPdb, float): + """Handle the TMalign execution and transformation for a given mobile structure and return the transformed mobile structure and TM-score + :param target_file: the target structure's filepath + :param mobile_pdb: the mobile structure + + :return: transformed_mobile, tm_score + + """ + mobile_filtered_pdb = self.filter_and_validate_chain(mobile_pdb, mobile_chain) + + with self.write_pdb_to_temp_file(mobile_filtered_pdb) as mobile_file: + matrix_file_path, tm_score = self.run_tmalign(target_file.name, mobile_file.name) + matrix, translation = self.parse_tmalign_rotation_matrix(matrix_file_path) + transformed_mobile = deepcopy(mobile_pdb) + + """Apply the rotation matrix and translation vector to the structure.""" + transformed_mobile = self.transform_coords(transformed_mobile, type='ATOM', matrix=matrix, translation=translation) + transformed_mobile = self.transform_coords(transformed_mobile, type='HETATM', matrix=matrix, + translation=translation) + + # clean up + os.remove(matrix_file_path) if os.path.exists(matrix_file_path) else None + os.remove(mobile_file.name) if os.path.exists(mobile_file.name) else None + + return transformed_mobile, tm_score + + + def tmalign_to(self, target: PandasPdb, + mobiles: [PandasPdb, PandasPdbStack], + target_chain: str, mobile_chains: [str, dict]) -> ([PandasPdb, PandasPdbStack], [float, dict]): + """Run TMalign and transform the mobile structure(s) while extracting TM-scores, specifying chains to align. + :param target: the target structure to align to, a PandasPdb object. + :param mobiles: the structure(s) to align, either a PandasPdb object or a PandasPdbStack. + :param target_chain: the chain of the target structure to align to. + :param mobile_chains: the chain(s) to align. A dictionary for each structure in the stack or a single chain ID. + + :return: return the transformed structures and the corresponding TM-scores + """ + + filtered_target_pdb = self.filter_and_validate_chain(target, target_chain) + with self.write_pdb_to_temp_file(filtered_target_pdb) as target_file: + if isinstance(mobiles, PandasPdb): + mobile_atoms = self.filter_and_validate_chain(mobiles, mobile_chains) + transformed_mobile, tm_score = self.process_structure_for_tmalign(target_file, mobile_atoms, mobile_chains) + return transformed_mobile, tm_score + elif isinstance(mobiles, PandasPdbStack): + transformed_stack = PandasPdbStack() + tm_scores = {} + for key, mobile_pdb in mobiles.pdbs.items(): + selected_chain = mobile_chains[key] if isinstance(mobile_chains, dict) and key in mobile_chains else mobile_chains + transformed_mobile, tm_score = self.process_structure_for_tmalign(target_file, mobile_pdb, selected_chain) + transformed_stack.pdbs[key] = transformed_mobile + tm_scores[key] = tm_score + return transformed_stack, tm_scores + else: + raise ValueError("Input must be a PandasPdb object or a PandasPdbStack not {type(mobiles)}.") + + def run_tmalign(self, target: str, mobile: str, matrix_file_path: str=None) -> (str, float): + """Function to execute TMalign with a rotation matrix output for one target-mobile pair. + :param target: the structure to align to, a filepath + :param mobile: the structure to align, a filepath + + :return: matrix_file_path, tm_score + """ + + # Verify that the target and mobile structures exist + if not os.path.exists(target): + raise FileNotFoundError(f"Target structure not found at {target}.") + if not os.path.exists(mobile): + raise FileNotFoundError(f"Mobile structure not found at {mobile}.") + + # If no matrix file path is provided, create a temporary file. Create the directory if it does not exist. + if matrix_file_path is None: + matrix_file_path = tempfile.mktemp(suffix='.txt') + else: + base_dir = os.path.dirname(matrix_file_path) + os.makedirs(base_dir, exist_ok=True) + + # Prepare and run the command + command = [self.tmalign_path, mobile, target, '-m', matrix_file_path] + result = subprocess.run(command, capture_output=True, text=True) + + # If the process fails, prove + if result.stderr != '': + raise ValueError(f"TMalign failed with return code {result.returncode}." + f"\nstdout: {result.stdout}" + f"\nstderr: {result.stderr}") + + # Parse the TM-score from stdout + tm_score = None + for line in result.stdout.splitlines(): + if line.strip().startswith('TM-score=') and 'Structure_1' in line: + parts = line.split() + tm_score = float(parts[1]) + break + return matrix_file_path, tm_score + + + def tmalign_in_stack(self, stack: PandasPdbStack, mobile_chains: dict, target: str=None) -> (PandasPdbStack, dict): + """For doing TMalign inside a stack, with one of its entries + :param stack: PandasPdbStack with the structures to align. All of them must have only one chain! + :param target: the target structure to align to. If not provided, the first structure in the stack will be used. + + :return: matrix_file_path, tm_score + """ + + # if target is provided, check if it is in the stack and use it as the target + if target: + if target not in stack.pdbs: + raise ValueError("Target not found in the stack!") + else: + target_pdb_id = target + else: + # get one structure from the stack - this will be the target. sort by alphabet + target_pdb_id = sorted(stack.pdbs.keys())[0] + + target_pdb = stack.pdbs[target_pdb_id] + target_chain_id = target_pdb.df['ATOM']['chain_id'].unique()[0] + + mobile_pdbs = PandasPdbStack() + mobile_pdbs.pdbs = {pdb_id: pdb for pdb_id, pdb in stack.pdbs.items() if pdb_id != target_pdb_id} + + # align the structures + transformed_structures, tm_scores = self.tmalign_to(target_pdb, mobile_pdbs, target_chain_id, mobile_chains) + + return target_pdb_id, transformed_structures, tm_scores \ No newline at end of file diff --git a/biopandas/mmcif/pandas_mmcif.py b/biopandas/mmcif/pandas_mmcif.py index 9f90021..4a70707 100644 --- a/biopandas/mmcif/pandas_mmcif.py +++ b/biopandas/mmcif/pandas_mmcif.py @@ -166,8 +166,9 @@ def fetch_mmcif( uniprot_id is not None and source == "pdb" ) invalid_input_combination_2 = pdb_code is not None and source in { - "alphafold2-v3", - "alphafold2-v4", + "alphafold2-v6", + # "alphafold2-v3", # deprecated + # "alphafold2-v4", # deprecated } if invalid_input_identifier_1 or invalid_input_identifier_2: @@ -196,6 +197,11 @@ def fetch_mmcif( self.mmcif_path, self.mmcif_text = self._fetch_af2( uniprot_id, af2_version ) + elif source == "alphafold2-v6": + af2_version = 6 + self.mmcif_path, self.mmcif_text = self._fetch_af2( + uniprot_id, af2_version + ) else: raise ValueError( f"Invalid source: {source}." @@ -213,7 +219,9 @@ def _construct_df(self, text: str): full_df = pd.DataFrame.from_dict( data["atom_site"], orient="index" ).transpose() - full_df = full_df.astype(mmcif_col_types, errors="ignore") +# full_df = full_df.astype(mmcif_col_types, errors="ignore") + # this allows for some missing columns, as different softwares output slightly different columns + full_df = full_df.astype({col: dtype for col, dtype in mmcif_col_types.items() if col in full_df.columns}, errors="ignore") df["ATOM"] = pd.DataFrame(full_df[full_df.group_PDB == "ATOM"]) df["HETATM"] = pd.DataFrame(full_df[full_df.group_PDB == "HETATM"]) try: @@ -644,4 +652,148 @@ def convert_to_pandas_pdb( pandaspdb.df["HETATM"]["atom_number"] + hetatom_offset ) - return pandaspdb \ No newline at end of file + return pandaspdb + + + def to_mmcif(self, path, records=None, gz=False): + """Write record DataFrames to an mmCIF file or gzipped mmCIF file. + + Parameters + ---------- + path : str + A valid output path for the mmcif file + records : iterable, default: None + A list of record sections in {'ATOM', 'HETATM', 'ANISOU'} + that are to be written. Writes all sections if `records=None`. + gz : bool, default: False + Writes a gzipped mmCIF file if True. + """ + if gz: + openf = gzip.open + w_mode = "wt" + else: + openf = open + w_mode = "w" + + if not records: + records = ['ATOM', 'HETATM', 'ANISOU'] + + # Get non-empty dataframes + dfs = {r: self.df[r].copy() for r in records + if r in self.df and not self.df[r].empty} + + # Combine ATOM and HETATM for atom_site table + atom_dfs = [] + if 'ATOM' in dfs: + atom_dfs.append(dfs['ATOM']) + if 'HETATM' in dfs: + atom_dfs.append(dfs['HETATM']) + + if not atom_dfs: + raise ValueError("No ATOM or HETATM records to write") + + combined_atoms = pd.concat(atom_dfs, ignore_index=True) + + # Sort by model number and atom id + if 'pdbx_PDB_model_num' in combined_atoms.columns: + combined_atoms = combined_atoms.sort_values( + ['pdbx_PDB_model_num', 'id'] + ).reset_index(drop=True) + else: + combined_atoms = combined_atoms.sort_values('id').reset_index(drop=True) + + with openf(path, w_mode) as f: + # Write header + data_block = self.code if self.code else "unknown" + f.write(f"data_{data_block}\n#\n") + + # Write entry information + f.write("_entry.id {}\n#\n".format(data_block.upper())) + + # Write atom_site loop + f.write("loop_\n") + + # Define columns to write (in order) + columns_to_write = [ + 'group_PDB', + 'id', + 'type_symbol', + 'label_atom_id', + 'label_alt_id', + 'label_comp_id', + 'label_asym_id', + 'label_entity_id', + 'label_seq_id', + 'pdbx_PDB_ins_code', + 'Cartn_x', + 'Cartn_y', + 'Cartn_z', + 'occupancy', + 'B_iso_or_equiv', + 'pdbx_formal_charge', + 'auth_seq_id', + 'auth_comp_id', + 'auth_asym_id', + 'auth_atom_id', + 'pdbx_PDB_model_num', + ] + + # Add region column if it exists + if 'region' in combined_atoms.columns: + columns_to_write.append('region') + + # Filter to only existing columns + columns_to_write = [col for col in columns_to_write + if col in combined_atoms.columns] + + # Write column headers + for col in columns_to_write: + f.write(f"_atom_site.{col}\n") + + # Prepare data for writing + output_df = combined_atoms[columns_to_write].copy() + + # Handle missing values - replace NaN with '?' for mmCIF + output_df = output_df.fillna('?') + + # Format specific columns + for col in columns_to_write: + if col in ['Cartn_x', 'Cartn_y', 'Cartn_z']: + # Format coordinates with 3 decimal places + output_df[col] = output_df[col].apply( + lambda x: f"{float(x):.3f}" if x != '?' else '?' + ) + elif col in ['occupancy', 'B_iso_or_equiv']: + # Format with 2 decimal places + output_df[col] = output_df[col].apply( + lambda x: f"{float(x):.2f}" if x != '?' else '?' + ) + elif col in ['id', 'label_seq_id', 'auth_seq_id', + 'pdbx_PDB_model_num', 'label_entity_id']: + # Ensure integers + output_df[col] = output_df[col].apply( + lambda x: str(int(float(x))) if x != '?' else '?' + ) + else: + # Convert everything else to string + output_df[col] = output_df[col].astype(str) + + # Calculate maximum width for each column based on data only + col_widths = {} + for col in columns_to_write: + col_widths[col] = output_df[col].astype(str).str.len().max() + + # Write data rows - padded with single space separation + for idx, row in output_df.iterrows(): + values = [] + for col in columns_to_write: + value = str(row[col]) + # Add quotes if value contains spaces + if ' ' in value and value != '?': + value = f"'{value}'" + # Left-justify and pad to column width + values.append(value.ljust(col_widths[col])) + f.write(' '.join(values) + '\n') + + f.write("#\n") +>>>>>>> 7482f15 (Add CIF file support with align/tmalign improvements) diff --git a/biopandas/pdb/pandas_pdb.py b/biopandas/pdb/pandas_pdb.py index 94c2ca0..3ed31b0 100644 --- a/biopandas/pdb/pandas_pdb.py +++ b/biopandas/pdb/pandas_pdb.py @@ -138,7 +138,8 @@ def fetch_pdb( source : str The source to retrieve the structure from - (`"pdb"`, `"alphafold2-v3"`, `"alphafold2-v4"`(latest)). + # (`"pdb"`, `"alphafold2-v3"`, `"alphafold2-v4"`(latest)). #deprecated + (`"pdb"`, `"alphafold2-v6"`(latest)). Defaults to `"pdb"`. Returns @@ -151,8 +152,9 @@ def fetch_pdb( invalid_input_identifier_2 = pdb_code is not None and uniprot_id is not None invalid_input_combination_1 = uniprot_id is not None and source == "pdb" invalid_input_combination_2 = pdb_code is not None and source in { - "alphafold2-v3", - "alphafold2-v4", + "alphafold2-v6", + # "alphafold2-v3", + # "alphafold2-v4", } if invalid_input_identifier_1 or invalid_input_identifier_2: @@ -173,6 +175,9 @@ def fetch_pdb( elif source == "alphafold2-v4": af2_version = 4 self.pdb_path, self.pdb_text = self._fetch_af2(uniprot_id, af2_version) + elif source == "alphafold2-v6": + af2_version = 6 + self.pdb_path, self.pdb_text = self._fetch_af2(uniprot_id, af2_version) elif source == "pdb": self.pdb_path, self.pdb_text = self._fetch_pdb(pdb_code) else: @@ -454,6 +459,7 @@ def _fetch_af2(uniprot_id: str, af2_version: int = 3): """Load PDB file from https://alphafold.ebi.ac.uk/.""" txt = None url = f"https://alphafold.ebi.ac.uk/files/AF-{uniprot_id.upper()}-F1-model_v{af2_version}.pdb" + print(url) try: response = urlopen(url) txt = response.read() diff --git a/biopandas/stack/__init__.py b/biopandas/stack/__init__.py new file mode 100644 index 0000000..d3d8190 --- /dev/null +++ b/biopandas/stack/__init__.py @@ -0,0 +1,14 @@ +# BioPandas +# Author: Sebastian Raschka +# License: BSD 3 clause +# Project Website: http://rasbt.github.io/biopandas/ +# Code Repository: https://github.com/rasbt/biopandas + +""" +BioPandas module for working with a collection +Protein Data Bank (PDB) files. +""" + +from .stack import PandasPdbStack + +__all__ = ["PandasPdbStack"] diff --git a/biopandas/stack/stack.py b/biopandas/stack/stack.py new file mode 100644 index 0000000..ce0a80f --- /dev/null +++ b/biopandas/stack/stack.py @@ -0,0 +1,216 @@ +""" Class for working with stack of PDB files""" + +# BioPandas +# Author: Sebastian Raschka +# License: BSD 3 clause +# Project Website: http://rasbt.github.io/biopandas/ +# Code Repository: https://github.com/rasbt/biopandas +from __future__ import annotations + +import os +from copy import deepcopy +from typing import List, Union, Dict, Callable + +from biopandas.mmcif import PandasMmcif +from biopandas.pdb import PandasPdb + + +class PandasPdbStack: + def __init__(self): + self.pdbs = {} + + def add_pdb(self, source: Union[str, Dict[str, List[str]]], key=None, convert_mmcif=True): + """Adds a single PDB to the stack with automatic or explicit keying. + :param source: a string which defines a filename, a PDB or UniProt ID or a dictionary with lists of strings. + :param method: a method to process the source. Auto will automatically determine the source type and processes accordingly. + + :return: None + """ + + if isinstance(source, str): + # Construct the key from the filename (strip directory and extension) + if source.endswith(('.pdb', '.ent', '.pdb.gz', '.ent.gz')): + if os.path.exists(source): + self.read_pdb(source, key=key) + else: + raise FileNotFoundError(f"File {source} not found.") + elif source.endswith(('.cif', 'cif.gz')): + if os.path.exists(source): + self.read_mmcif(source, key=key, convert=convert_mmcif) + else: + raise FileNotFoundError(f"File {source} not found.") + elif 'ATOM' in source or 'HETATM' in source: + self.read_pdb_from_list(source, key) + elif len(source) in [4, 8] and source.isalnum(): # Simplistic check for PDB ID, also handles new format + self.fetch_pdb(key, pdb_id=source) + elif len(source) in [6, 10] and source.isalnum(): + self.fetch_pdb(key, uniprot_id=source) + else: + raise ValueError("Unrecognized file format or PDB or UniProt ID.") + else: + raise TypeError("Source must be a string or a dictionary with lists of strings.") + + + def add_pdbs(self, sources: List[Union[str, List[str], Dict[str, List[str]]]]): + """Adds multiple PDBs to the BioPandas collection from a list of sources. + :param sources: a list of multiple PDB files or PDB/UniProt ID-s, that needs to be processed the input types can be mixed. + :param method: a method to process the sources. + + :return: None + """ + filenames = sources if not isinstance(sources, dict) else sources.values() + all_ends_cif = all([isinstance(source, str) and source.endswith(('.cif', '.cif.gz')) for source in filenames]) + print("All ends cif:", all_ends_cif, "converting to PDB:", not all_ends_cif) + + if not isinstance(sources, dict): + for source in sources: + self.add_pdb(source, convert_mmcif=not all_ends_cif) + else: + for key, source in sources.items(): + self.add_pdb(source, key=key, convert_mmcif=not all_ends_cif) + + + def read_pdb(self, file_path: str, key: str=None): + """Reads PDB file from disk or URL. + :param file_path: the path to the PDB file. Reads the file and assigns it to the key of the filename. + :param key: the key to associate the PDB with. + + :return: None + """ + pdb = PandasPdb() + if key is None: + key = os.path.splitext(os.path.basename(file_path).replace('.gz', ''))[0] + pdb.read_pdb(file_path) + self.pdbs[key] = pdb + + + def read_mmcif(self, file_path: str, key: str=None, convert=True): + """Reads mmCIF file from disk or URL. + :param file_path: the path to the mmCIF file. Reads the file and assigns it to the key of the filename. + :param key: the key to associate the PDB with. + + :return: None + """ + mmcif = PandasMmcif() + if key is None: + key = os.path.splitext(os.path.basename(file_path).replace('.gz', ''))[0] + mmcif.read_mmcif(file_path) + + if convert: + self.pdbs[key] = mmcif.convert_to_pandas_pdb() + else: + self.pdbs[key] = mmcif + + + def fetch_pdb(self, key: str=None, pdb_id: str=None, uniprot_id: str=None): + """Fetches a PDB file from the RCSB PDB repository or AF2 database and assigns it to the keyof the same ID. + :param pdb_id: the PDB ID to fetch. + :param uniprot_id: the UniProt ID to fetch from the AF2 database. + + :return: None + """ + pdb = PandasPdb() + + if pdb_id and uniprot_id: + raise ValueError("Only one of PDB or UniProt ID must be provided.") + elif pdb_id: + pdb.fetch_pdb(pdb_id) + if key is None: + key = pdb_id + elif uniprot_id: + pdb.fetch_pdb(uniprot_id=uniprot_id, source="alphafold2-v6") + if key is None: + key = uniprot_id + else: + raise ValueError("PDB or UniProt ID must be provided.") + self.pdbs[key] = pdb + + + def read_pdb_from_list(self, pdb_lines: List[str], key: str): + """Reads PDB data from a list of lines and assigns it to the specified key. + :param pdb_lines: a list of PDB lines. + :param key: a key to associate the PDB with. + + :return: None + """ + pdb = PandasPdb() + pdb.read_pdb_from_list(pdb_lines) + self.pdbs[key] = pdb + + + def apply_filter(self, filter_func: Callable, keep_null=True, **kwargs) -> PandasPdbStack: + """Applies a filter across all PDBs in the stack and returns a new stack with the filtered PDBs. + Mandatory inputs for the filter function are the key and the PandasPdb object. + :param filter_func: a function that processes a pandaspdb objects and returns a modified pandaspdb object. + :param keep_null: a boolean to modify whether to keep empty structures. + + :return: a new stack with the filtered PDBs. + """ + new_stack = PandasPdbStack() + for key, pdb in self.pdbs.items(): + # Apply the filter function which should return a modified PandasPdb object, not just a DataFrame + new_pdb = deepcopy(pdb) + filtered_pdb = filter_func(key=key, pdb=new_pdb, **kwargs) # Ensure that filter_func modifies and returns the entire PandasPdb object + if keep_null or len(filtered_pdb.df['ATOM']) > 0: + new_stack.pdbs[key] = filtered_pdb + return new_stack + + + def apply_calculation(self, calculation_func: Callable) -> dict: + """Applies a calculation across all PDBs in the stack and returns a dictionary with the calculated values. + :param calculation_func: a function that processes a pandaspdb objects and returns objects (values, arrays or dictionaries, etc.) + + :return: a dictionary with the calculated values. + """ + dict_of_values = {} + for key, pdb in self.pdbs.items(): + # Apply the calculation function which should return a modified PandasPdb object, not just a DataFrame + value = calculation_func(key, pdb) # Ensure that calculation_func modifies and returns the entire PandasPdb object + dict_of_values[key] = value + return dict_of_values + + + def delete_entry(self, key: str) -> None: + """Deletes a PDB entry from the stack. + :param key: the key of the PDB entry to delete. + + :return: None + """ + if key in self.pdbs: + del self.pdbs[key] + + + def update_entry(self, key: str, new_pdb: Union[str, Dict[str, List[str]]]) -> None: + """Updates a PDB entry in the stack. + :param key: the key of the PDB entry to update. + :param new_pdb: the new PandasPdb object to associate with the key. + + :return: None + """ + if key not in self.pdbs: + self.delete_entry(key) + self.add_pdb(new_pdb, key=key) + + + def write_entries(self, outdir: str, outfmt='pdb', records=['ATOM']) -> None: + """Writes all PDB entries in the stack to a directory. + :param outdir: the directory to write the PDB files to. + + :return: None + """ + + if not os.path.exists(outdir): + os.makedirs(outdir, exist_ok=True) + + if outfmt.lower() == 'pdb': + for key, pdb in self.pdbs.items(): + pdb.to_pdb(os.path.join(outdir, f"{key}.pdb"), records=records) + elif outfmt.lower() == 'cif': + for key, pdb in self.pdbs.items(): + print(key) + mmcif = PandasMmcif() + mmcif._df = pdb.df + mmcif.to_mmcif(os.path.join(outdir, f"{key}.cif"), records=records) + print(os.path.join(outdir, f"{key}.cif")) + else: + raise ValueError("Unsupported output format. Use 'pdb' or 'cif'.") diff --git a/biopandas/test_dir/3eiy.pdb b/biopandas/test_dir/3eiy.pdb new file mode 100644 index 0000000..efaf615 --- /dev/null +++ b/biopandas/test_dir/3eiy.pdb @@ -0,0 +1,2147 @@ +HEADER HYDROLASE 17-SEP-08 3EIY +TITLE CRYSTAL STRUCTURE OF INORGANIC PYROPHOSPHATASE FROM BURKHOLDERIA +TITLE 2 PSEUDOMALLEI WITH BOUND PYROPHOSPHATE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; +COMPND 3 CHAIN: A; +COMPND 4 EC: 3.6.1.1; +COMPND 5 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA PSEUDOMALLEI 1710B; +SOURCE 3 ORGANISM_TAXID: 320372; +SOURCE 4 GENE: PPA, BURPS1710B_1237; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; +SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); +SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 9 EXPRESSION_SYSTEM_PLASMID: AVA0421 +KEYWDS STRUCTURAL GENOMICS, SSGCID, PYROPHOSPHATASE, HYDROLASE, +KEYWDS 2 BUPSA.00023.A, SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS +KEYWDS 3 DISEASE' +EXPDTA X-RAY DIFFRACTION +AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (SSGCID) +REVDAT 4 23-OCT-13 3EIY 1 REMARK +REVDAT 3 05-OCT-11 3EIY 1 JRNL VERSN +REVDAT 2 24-FEB-09 3EIY 1 VERSN +REVDAT 1 30-SEP-08 3EIY 0 +JRNL AUTH W.C.VAN VOORHIS,W.G.HOL,P.J.MYLER,L.J.STEWART +JRNL TITL THE ROLE OF MEDICAL STRUCTURAL GENOMICS IN DISCOVERING NEW +JRNL TITL 2 DRUGS FOR INFECTIOUS DISEASES. +JRNL REF PLOS COMPUT BIOL V. 5 00530 2009 +JRNL REFN +JRNL PMID 19855826 +JRNL DOI 10.1371/JOURNAL.PCBI.1000530 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH L.BAUGH,L.A.GALLAGHER,R.PATRAPUVICH,M.C.CLIFTON, +REMARK 1 AUTH 2 A.S.GARDBERG,T.E.EDWARDS,B.ARMOUR,D.W.BEGLEY,S.H.DIETERICH, +REMARK 1 AUTH 3 D.M.DRANOW,J.ABENDROTH,J.W.FAIRMAN,D.FOX,B.L.STAKER,I.PHAN, +REMARK 1 AUTH 4 A.GILLESPIE,R.CHOI,S.NAKAZAWA-HEWITT,M.T.NGUYEN,A.NAPULI, +REMARK 1 AUTH 5 L.BARRETT,G.W.BUCHKO,R.STACY,P.J.MYLER,L.J.STEWART,C.MANOIL, +REMARK 1 AUTH 6 W.C.VAN VOORHIS +REMARK 1 TITL COMBINING FUNCTIONAL AND STRUCTURAL GENOMICS TO SAMPLE THE +REMARK 1 TITL 2 ESSENTIAL BURKHOLDERIA STRUCTOME. +REMARK 1 REF PLOS ONE V. 8 53851 2013 +REMARK 1 REFN ESSN 1932-6203 +REMARK 1 PMID 23382856 +REMARK 1 DOI 10.1371/JOURNAL.PONE.0053851 +REMARK 2 +REMARK 2 RESOLUTION. 2.10 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.4.0067 +REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON +REMARK 3 +REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : 19547 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING + TEST SET) : 0.213 +REMARK 3 R VALUE (WORKING SET) : 0.211 +REMARK 3 FREE R VALUE : 0.249 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 +REMARK 3 FREE R VALUE TEST SET COUNT : 991 +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 20 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.10 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.15 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 1250 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 90.60 +REMARK 3 BIN R VALUE (WORKING SET) : 0.3090 +REMARK 3 BIN FREE R VALUE SET COUNT : 71 +REMARK 3 BIN FREE R VALUE : 0.4070 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1330 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 39 +REMARK 3 SOLVENT ATOMS : 112 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 30.12 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : 0.80000 +REMARK 3 B22 (A**2) : 0.80000 +REMARK 3 B33 (A**2) : -1.21000 +REMARK 3 B12 (A**2) : 0.40000 +REMARK 3 B13 (A**2) : 0.00000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.156 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.152 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.110 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.164 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.948 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.929 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1393 ; 0.015 ; 0.022 +REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1886 ; 1.460 ; 1.994 +REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 173 ; 5.857 ; 5.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 56 ;32.570 ;25.357 +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 222 ;15.203 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 4 ;18.890 ;15.000 +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 209 ; 0.092 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1034 ; 0.007 ; 0.021 +REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 870 ; 0.890 ; 1.500 +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1408 ; 1.604 ; 2.000 +REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 523 ; 2.198 ; 3.000 +REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 478 ; 3.551 ; 4.500 +REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS STATISTICS +REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : MASK +REMARK 3 PARAMETERS FOR MASK CALCULATION +REMARK 3 VDW PROBE RADIUS : 1.20 +REMARK 3 ION PROBE RADIUS : 0.80 +REMARK 3 SHRINKAGE RADIUS : 0.80 +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING +REMARK 3 POSITIONS +REMARK 4 +REMARK 4 3EIY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-SEP-08. +REMARK 100 THE RCSB ID CODE IS RCSB049380. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 04-SEP-08 +REMARK 200 TEMPERATURE (KELVIN) : 100.0 +REMARK 200 PH : 6.30 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : ROTATING ANODE +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : RIGAKU MICROMAX-007 HF +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : RIGAKU SATURN 944 +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 +REMARK 200 DATA SCALING SOFTWARE : HKL-2000 +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 19792 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100 +REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 98.7 +REMARK 200 DATA REDUNDANCY : 3.600 +REMARK 200 R MERGE (I) : 0.10300 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 8.9000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.18 +REMARK 200 COMPLETENESS FOR SHELL (%) : 98.5 +REMARK 200 DATA REDUNDANCY IN SHELL : 2.70 +REMARK 200 R MERGE FOR SHELL (I) : 0.66900 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: MOLREP +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 67.71 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.81 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM NA/K PHOSPHATE, PH 6.3, 49.5% +REMARK 280 PEG 200. CRYSTAL 3 MONTHS OLD., PH 6.30, VAPOR DIFFUSION, SITTING +REMARK 280 DROP, TEMPERATURE 289K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63 2 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -Y,X-Y,Z +REMARK 290 3555 -X+Y,-X,Z +REMARK 290 4555 -X,-Y,Z+1/2 +REMARK 290 5555 Y,-X+Y,Z+1/2 +REMARK 290 6555 X-Y,X,Z+1/2 +REMARK 290 7555 Y,X,-Z +REMARK 290 8555 X-Y,-Y,-Z +REMARK 290 9555 -X,-X+Y,-Z +REMARK 290 10555 -Y,-X,-Z+1/2 +REMARK 290 11555 -X+Y,Y,-Z+1/2 +REMARK 290 12555 X,X-Y,-Z+1/2 +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 55.61650 +REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 55.61650 +REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 55.61650 +REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 55.61650 +REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 55.61650 +REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 55.61650 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1, 2, 3 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 20130 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 37680 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -208.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 50.47600 +REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 87.42700 +REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 -50.47600 +REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 87.42700 +REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 4 0.500000 -0.866025 0.000000 50.47600 +REMARK 350 BIOMT2 4 -0.866025 -0.500000 0.000000 87.42700 +REMARK 350 BIOMT3 4 0.000000 0.000000 -1.000000 55.61650 +REMARK 350 BIOMT1 5 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 5 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 5 0.000000 0.000000 -1.000000 55.61650 +REMARK 350 BIOMT1 6 0.500000 0.866025 0.000000 -50.47600 +REMARK 350 BIOMT2 6 0.866025 -0.500000 0.000000 87.42700 +REMARK 350 BIOMT3 6 0.000000 0.000000 -1.000000 55.61650 +REMARK 350 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 7740 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 21160 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -92.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 50.47600 +REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 87.42700 +REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 -50.47600 +REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 87.42700 +REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 +REMARK 350 +REMARK 350 BIOMOLECULE: 3 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 375 +REMARK 375 SPECIAL POSITION +REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS +REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL +REMARK 375 POSITIONS. +REMARK 375 +REMARK 375 ATOM RES CSSEQI +REMARK 375 K K A 176 LIES ON A SPECIAL POSITION. +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 MET A -20 +REMARK 465 ALA A -19 +REMARK 465 HIS A -18 +REMARK 465 HIS A -17 +REMARK 465 HIS A -16 +REMARK 465 HIS A -15 +REMARK 465 HIS A -14 +REMARK 465 HIS A -13 +REMARK 465 MET A -12 +REMARK 465 GLY A -11 +REMARK 465 THR A -10 +REMARK 465 LEU A -9 +REMARK 465 GLU A -8 +REMARK 465 ALA A -7 +REMARK 465 GLN A -6 +REMARK 465 THR A -5 +REMARK 465 GLN A -4 +REMARK 465 GLY A -3 +REMARK 465 PRO A -2 +REMARK 465 GLY A -1 +REMARK 465 SER A 0 +REMARK 465 MET A 1 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 LYS A 113 CG CD CE NZ +REMARK 470 LYS A 147 CG CD CE NZ +REMARK 470 LYS A 152 CG CD CE NZ +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE +REMARK 500 O HOH A 238 O HOH A 281 2.06 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 ASP A 11 81.33 -159.79 +REMARK 500 ASP A 98 -168.63 -122.40 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 K A 176 K +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 11 OD1 +REMARK 620 2 LEU A 12 O 92.8 +REMARK 620 3 GLN A 14 OE1 100.9 87.2 +REMARK 620 N 1 2 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 NA A 178 NA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 71 OD2 +REMARK 620 2 ASP A 103 OD1 94.9 +REMARK 620 3 ALA A 104 O 102.5 85.4 +REMARK 620 4 HOH A 247 O 169.6 95.4 79.9 +REMARK 620 5 HOH A 245 O 72.2 146.6 127.0 98.2 +REMARK 620 6 HOH A 263 O 85.2 155.0 70.3 86.0 56.8 +REMARK 620 N 1 2 3 4 5 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 NA A 177 NA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 98 OD2 +REMARK 620 2 ASP A 103 OD2 91.4 +REMARK 620 3 POP A 179 O6 93.1 172.2 +REMARK 620 4 HOH A 257 O 78.3 74.9 112.2 +REMARK 620 5 POP A 179 O3 165.9 100.0 76.6 96.5 +REMARK 620 6 HOH A 201 O 89.4 88.0 85.7 158.6 99.2 +REMARK 620 N 1 2 3 4 5 +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE K A 176 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 177 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 178 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE POP A 179 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A 180 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC6 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A 181 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC7 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A 182 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: BUPSA.00023.A RELATED DB: TARGETDB +REMARK 900 RELATED ID: 3D63 RELATED DB: PDB +REMARK 900 THE SAME PROTEIN, "OPEN" CONFORMATION, APO FORM, IN SPACE +REMARK 900 GROUP P21212 +REMARK 900 RELATED ID: 3EIZ RELATED DB: PDB +REMARK 900 RELATED ID: 3EJ0 RELATED DB: PDB +REMARK 900 RELATED ID: 3EJ2 RELATED DB: PDB +DBREF 3EIY A 1 175 UNP Q3JUV5 Q3JUV5_BURP1 1 175 +SEQADV 3EIY MET A -20 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY ALA A -19 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY HIS A -18 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY HIS A -17 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY HIS A -16 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY HIS A -15 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY HIS A -14 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY HIS A -13 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY MET A -12 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY GLY A -11 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY THR A -10 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY LEU A -9 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY GLU A -8 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY ALA A -7 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY GLN A -6 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY THR A -5 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY GLN A -4 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY GLY A -3 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY PRO A -2 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY GLY A -1 UNP Q3JUV5 EXPRESSION TAG +SEQADV 3EIY SER A 0 UNP Q3JUV5 EXPRESSION TAG +SEQRES 1 A 196 MET ALA HIS HIS HIS HIS HIS HIS MET GLY THR LEU GLU +SEQRES 2 A 196 ALA GLN THR GLN GLY PRO GLY SER MET SER PHE SER ASN +SEQRES 3 A 196 VAL PRO ALA GLY LYS ASP LEU PRO GLN ASP PHE ASN VAL +SEQRES 4 A 196 ILE ILE GLU ILE PRO ALA GLN SER GLU PRO VAL LYS TYR +SEQRES 5 A 196 GLU ALA ASP LYS ALA LEU GLY LEU LEU VAL VAL ASP ARG +SEQRES 6 A 196 PHE ILE GLY THR GLY MET ARG TYR PRO VAL ASN TYR GLY +SEQRES 7 A 196 PHE ILE PRO GLN THR LEU SER GLY ASP GLY ASP PRO VAL +SEQRES 8 A 196 ASP VAL LEU VAL ILE THR PRO PHE PRO LEU LEU ALA GLY +SEQRES 9 A 196 SER VAL VAL ARG ALA ARG ALA LEU GLY MET LEU LYS MET +SEQRES 10 A 196 THR ASP GLU SER GLY VAL ASP ALA LYS LEU VAL ALA VAL +SEQRES 11 A 196 PRO HIS ASP LYS VAL CYS PRO MET THR ALA ASN LEU LYS +SEQRES 12 A 196 SER ILE ASP ASP VAL PRO ALA TYR LEU LYS ASP GLN ILE +SEQRES 13 A 196 LYS HIS PHE PHE GLU GLN TYR LYS ALA LEU GLU LYS GLY +SEQRES 14 A 196 LYS TRP VAL LYS VAL GLU GLY TRP ASP GLY ILE ASP ALA +SEQRES 15 A 196 ALA HIS LYS GLU ILE THR ASP GLY VAL ALA ASN PHE LYS +SEQRES 16 A 196 LYS +HET K A 176 1 +HET NA A 177 1 +HET NA A 178 1 +HET POP A 179 9 +HET PG4 A 180 13 +HET PEG A 181 7 +HET PEG A 182 7 +HETNAM K POTASSIUM ION +HETNAM NA SODIUM ION +HETNAM POP PYROPHOSPHATE 2- +HETNAM PG4 TETRAETHYLENE GLYCOL +HETNAM PEG DI(HYDROXYETHYL)ETHER +FORMUL 2 K K 1+ +FORMUL 3 NA 2(NA 1+) +FORMUL 5 POP H2 O7 P2 2- +FORMUL 6 PG4 C8 H18 O5 +FORMUL 7 PEG 2(C4 H10 O3) +FORMUL 9 HOH *112(H2 O) +HELIX 1 1 SER A 2 VAL A 6 5 5 +HELIX 2 2 CYS A 115 ALA A 119 5 5 +HELIX 3 3 SER A 123 VAL A 127 5 5 +HELIX 4 4 PRO A 128 TYR A 142 1 15 +HELIX 5 5 GLY A 158 LYS A 175 1 18 +SHEET 1 A 7 VAL A 151 ASP A 157 0 +SHEET 2 A 7 VAL A 85 ASP A 98 -1 N LYS A 95 O GLY A 155 +SHEET 3 A 7 GLY A 101 PRO A 110 -1 O LYS A 105 N LEU A 94 +SHEET 4 A 7 VAL A 70 VAL A 74 1 N LEU A 73 O ALA A 108 +SHEET 5 A 7 ASN A 55 ILE A 59 -1 N GLY A 57 O VAL A 72 +SHEET 6 A 7 PHE A 16 ILE A 22 -1 N ILE A 19 O PHE A 58 +SHEET 7 A 7 VAL A 85 ASP A 98 -1 O ALA A 88 N PHE A 16 +SHEET 1 B 2 VAL A 29 ASP A 34 0 +SHEET 2 B 2 LEU A 39 PHE A 45 -1 O LEU A 39 N ASP A 34 +LINK OD1 ASP A 11 K K A 176 1555 1555 2.73 +LINK O LEU A 12 K K A 176 1555 1555 2.65 +LINK OE1 GLN A 14 K K A 176 1555 1555 2.92 +LINK OD2 ASP A 71 NA NA A 178 1555 1555 2.81 +LINK OD2 ASP A 98 NA NA A 177 1555 1555 2.65 +LINK OD1 ASP A 103 NA NA A 178 1555 1555 2.53 +LINK OD2 ASP A 103 NA NA A 177 1555 1555 2.58 +LINK O ALA A 104 NA NA A 178 1555 1555 2.92 +LINK NA NA A 177 O6 POP A 179 1555 1555 2.56 +LINK NA NA A 177 O HOH A 257 1555 1555 2.65 +LINK NA NA A 177 O3 POP A 179 1555 1555 2.20 +LINK NA NA A 177 O HOH A 201 1555 1555 2.50 +LINK NA NA A 178 O HOH A 247 1555 1555 2.86 +LINK NA NA A 178 O HOH A 245 1555 1555 2.66 +LINK NA NA A 178 O HOH A 263 1555 1555 2.50 +CISPEP 1 LEU A 12 PRO A 13 0 -0.44 +SITE 1 AC1 3 ASP A 11 LEU A 12 GLN A 14 +SITE 1 AC2 6 ASP A 98 ASP A 103 LYS A 143 POP A 179 +SITE 2 AC2 6 HOH A 201 HOH A 257 +SITE 1 AC3 7 ASP A 66 ASP A 71 ASP A 103 ALA A 104 +SITE 2 AC3 7 HOH A 245 HOH A 247 HOH A 263 +SITE 1 AC4 14 LYS A 30 ARG A 44 TYR A 56 ASP A 103 +SITE 2 AC4 14 LYS A 105 TYR A 142 LYS A 143 NA A 177 +SITE 3 AC4 14 HOH A 200 HOH A 221 HOH A 238 HOH A 239 +SITE 4 AC4 14 HOH A 260 HOH A 267 +SITE 1 AC5 7 GLY A 9 LYS A 10 ASP A 11 LEU A 12 +SITE 2 AC5 7 GLN A 14 ASP A 160 HIS A 163 +SITE 1 AC6 4 LYS A 136 VAL A 153 GLU A 154 TRP A 156 +SITE 1 AC7 3 ARG A 87 LYS A 113 VAL A 114 +CRYST1 100.952 100.952 111.233 90.00 90.00 120.00 P 63 2 2 12 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.009906 0.005719 0.000000 0.00000 +SCALE2 0.000000 0.011438 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.008990 0.00000 +ATOM 1 N SER A 2 2.527 54.656 -1.667 1.00 52.73 N +ATOM 2 CA SER A 2 3.259 54.783 -0.368 1.00 52.54 C +ATOM 3 C SER A 2 4.127 53.553 -0.105 1.00 52.03 C +ATOM 4 O SER A 2 5.274 53.451 -0.594 1.00 52.45 O +ATOM 5 CB SER A 2 2.273 54.944 0.792 1.00 52.69 C +ATOM 6 OG SER A 2 2.066 56.306 1.121 1.00 54.37 O +ATOM 7 N PHE A 3 3.563 52.626 0.674 1.00 50.61 N +ATOM 8 CA PHE A 3 4.261 51.413 1.102 1.00 48.73 C +ATOM 9 C PHE A 3 4.881 50.670 -0.064 1.00 48.17 C +ATOM 10 O PHE A 3 6.035 50.257 0.019 1.00 47.56 O +ATOM 11 CB PHE A 3 3.342 50.479 1.896 1.00 47.95 C +ATOM 12 CG PHE A 3 2.747 51.112 3.120 1.00 46.23 C +ATOM 13 CD1 PHE A 3 3.425 52.100 3.804 1.00 43.75 C +ATOM 14 CD2 PHE A 3 1.509 50.701 3.594 1.00 45.77 C +ATOM 15 CE1 PHE A 3 2.893 52.679 4.942 1.00 44.62 C +ATOM 16 CE2 PHE A 3 0.955 51.280 4.728 1.00 45.65 C +ATOM 17 CZ PHE A 3 1.655 52.273 5.409 1.00 45.91 C +ATOM 18 N SER A 4 4.122 50.518 -1.151 1.00 47.69 N +ATOM 19 CA SER A 4 4.593 49.745 -2.323 1.00 47.00 C +ATOM 20 C SER A 4 5.896 50.254 -2.977 1.00 45.29 C +ATOM 21 O SER A 4 6.627 49.479 -3.592 1.00 45.34 O +ATOM 22 CB SER A 4 3.489 49.633 -3.387 1.00 47.47 C +ATOM 23 OG SER A 4 3.169 50.916 -3.908 1.00 49.92 O +ATOM 24 N ASN A 5 6.184 51.544 -2.832 1.00 43.32 N +ATOM 25 CA ASN A 5 7.351 52.145 -3.480 1.00 41.42 C +ATOM 26 C ASN A 5 8.584 52.307 -2.574 1.00 39.00 C +ATOM 27 O ASN A 5 9.629 52.802 -3.000 1.00 38.69 O +ATOM 28 CB ASN A 5 6.958 53.491 -4.094 1.00 42.02 C +ATOM 29 CG ASN A 5 6.108 53.321 -5.366 1.00 45.67 C +ATOM 30 OD1 ASN A 5 4.862 53.286 -5.312 1.00 48.48 O +ATOM 31 ND2 ASN A 5 6.784 53.176 -6.513 1.00 47.35 N +ATOM 32 N VAL A 6 8.466 51.922 -1.312 1.00 35.70 N +ATOM 33 CA VAL A 6 9.636 51.959 -0.457 1.00 32.41 C +ATOM 34 C VAL A 6 10.595 50.807 -0.862 1.00 30.30 C +ATOM 35 O VAL A 6 10.176 49.658 -0.964 1.00 29.28 O +ATOM 36 CB VAL A 6 9.242 51.846 1.038 1.00 32.26 C +ATOM 37 CG1 VAL A 6 10.476 51.902 1.905 1.00 30.72 C +ATOM 38 CG2 VAL A 6 8.257 52.934 1.415 1.00 30.80 C +ATOM 39 N PRO A 7 11.890 51.109 -1.064 1.00 28.73 N +ATOM 40 CA PRO A 7 12.827 50.031 -1.447 1.00 27.85 C +ATOM 41 C PRO A 7 12.952 49.030 -0.321 1.00 26.92 C +ATOM 42 O PRO A 7 12.827 49.397 0.859 1.00 26.32 O +ATOM 43 CB PRO A 7 14.159 50.763 -1.644 1.00 27.56 C +ATOM 44 CG PRO A 7 13.784 52.193 -1.869 1.00 28.99 C +ATOM 45 CD PRO A 7 12.550 52.421 -1.016 1.00 28.59 C +ATOM 46 N ALA A 8 13.208 47.777 -0.660 1.00 26.04 N +ATOM 47 CA ALA A 8 13.463 46.785 0.378 1.00 25.67 C +ATOM 48 C ALA A 8 14.702 47.145 1.205 1.00 25.55 C +ATOM 49 O ALA A 8 14.786 46.804 2.395 1.00 25.75 O +ATOM 50 CB ALA A 8 13.588 45.395 -0.224 1.00 25.25 C +ATOM 51 N GLY A 9 15.668 47.834 0.598 1.00 25.34 N +ATOM 52 CA GLY A 9 16.864 48.237 1.344 1.00 25.46 C +ATOM 53 C GLY A 9 17.905 48.951 0.506 1.00 26.30 C +ATOM 54 O GLY A 9 17.865 48.854 -0.717 1.00 26.99 O +ATOM 55 N LYS A 10 18.834 49.654 1.159 1.00 26.15 N +ATOM 56 CA LYS A 10 19.941 50.322 0.477 1.00 27.63 C +ATOM 57 C LYS A 10 21.104 49.348 0.102 1.00 27.17 C +ATOM 58 O LYS A 10 21.920 49.640 -0.769 1.00 28.04 O +ATOM 59 CB LYS A 10 20.522 51.442 1.352 1.00 27.27 C +ATOM 60 CG LYS A 10 19.619 52.654 1.569 1.00 32.65 C +ATOM 61 CD LYS A 10 20.334 53.690 2.451 1.00 38.46 C +ATOM 62 CE LYS A 10 19.720 55.094 2.319 1.00 42.10 C +ATOM 63 NZ LYS A 10 18.235 55.016 2.421 1.00 42.82 N +ATOM 64 N ASP A 11 21.204 48.221 0.782 1.00 26.40 N +ATOM 65 CA ASP A 11 22.265 47.261 0.452 1.00 25.76 C +ATOM 66 C ASP A 11 21.901 45.893 0.979 1.00 24.71 C +ATOM 67 O ASP A 11 22.369 45.488 2.037 1.00 25.14 O +ATOM 68 CB ASP A 11 23.639 47.723 0.995 1.00 25.24 C +ATOM 69 CG ASP A 11 24.809 47.007 0.321 1.00 26.43 C +ATOM 70 OD1 ASP A 11 24.583 45.956 -0.326 1.00 25.79 O +ATOM 71 OD2 ASP A 11 25.973 47.447 0.460 1.00 27.48 O +ATOM 72 N LEU A 12 21.065 45.188 0.225 1.00 24.00 N +ATOM 73 CA LEU A 12 20.522 43.892 0.629 1.00 24.17 C +ATOM 74 C LEU A 12 21.527 42.731 0.574 1.00 24.26 C +ATOM 75 O LEU A 12 22.415 42.717 -0.279 1.00 23.90 O +ATOM 76 CB LEU A 12 19.327 43.549 -0.255 1.00 23.47 C +ATOM 77 CG LEU A 12 18.183 44.559 -0.124 1.00 24.51 C +ATOM 78 CD1 LEU A 12 17.245 44.405 -1.303 1.00 24.49 C +ATOM 79 CD2 LEU A 12 17.457 44.315 1.204 1.00 21.79 C +ATOM 80 N PRO A 13 21.386 41.743 1.476 1.00 24.36 N +ATOM 81 CA PRO A 13 20.351 41.670 2.533 1.00 24.17 C +ATOM 82 C PRO A 13 20.685 42.375 3.838 1.00 24.39 C +ATOM 83 O PRO A 13 19.834 42.426 4.711 1.00 25.43 O +ATOM 84 CB PRO A 13 20.288 40.158 2.827 1.00 23.15 C +ATOM 85 CG PRO A 13 21.729 39.721 2.577 1.00 24.50 C +ATOM 86 CD PRO A 13 22.089 40.451 1.320 1.00 23.40 C +ATOM 87 N GLN A 14 21.914 42.858 4.024 1.00 24.55 N +ATOM 88 CA GLN A 14 22.326 43.248 5.367 1.00 24.52 C +ATOM 89 C GLN A 14 21.819 44.648 5.828 1.00 24.75 C +ATOM 90 O GLN A 14 21.677 44.894 7.030 1.00 24.93 O +ATOM 91 CB GLN A 14 23.855 43.075 5.569 1.00 24.43 C +ATOM 92 CG GLN A 14 24.713 44.188 5.026 1.00 23.98 C +ATOM 93 CD GLN A 14 25.043 43.985 3.535 1.00 28.20 C +ATOM 94 OE1 GLN A 14 24.581 43.009 2.886 1.00 24.90 O +ATOM 95 NE2 GLN A 14 25.852 44.905 2.978 1.00 26.11 N +ATOM 96 N ASP A 15 21.564 45.534 4.870 1.00 23.84 N +ATOM 97 CA ASP A 15 21.118 46.909 5.116 1.00 24.38 C +ATOM 98 C ASP A 15 19.713 47.043 4.478 1.00 23.69 C +ATOM 99 O ASP A 15 19.595 47.207 3.252 1.00 24.21 O +ATOM 100 CB ASP A 15 22.139 47.858 4.480 1.00 23.38 C +ATOM 101 CG ASP A 15 21.822 49.319 4.698 1.00 26.33 C +ATOM 102 OD1 ASP A 15 20.881 49.684 5.451 1.00 27.50 O +ATOM 103 OD2 ASP A 15 22.525 50.140 4.100 1.00 26.80 O +ATOM 104 N PHE A 16 18.663 46.860 5.294 1.00 23.31 N +ATOM 105 CA PHE A 16 17.273 46.837 4.816 1.00 23.19 C +ATOM 106 C PHE A 16 16.304 47.845 5.526 1.00 23.35 C +ATOM 107 O PHE A 16 16.611 48.396 6.589 1.00 23.52 O +ATOM 108 CB PHE A 16 16.708 45.420 4.913 1.00 22.15 C +ATOM 109 CG PHE A 16 16.755 44.850 6.304 1.00 23.52 C +ATOM 110 CD1 PHE A 16 15.651 44.981 7.178 1.00 21.74 C +ATOM 111 CD2 PHE A 16 17.894 44.177 6.749 1.00 21.69 C +ATOM 112 CE1 PHE A 16 15.692 44.448 8.458 1.00 23.07 C +ATOM 113 CE2 PHE A 16 17.962 43.648 8.041 1.00 21.56 C +ATOM 114 CZ PHE A 16 16.870 43.770 8.903 1.00 22.24 C +ATOM 115 N ASN A 17 15.127 48.049 4.936 1.00 23.34 N +ATOM 116 CA ASN A 17 14.124 48.961 5.479 1.00 22.99 C +ATOM 117 C ASN A 17 12.974 48.168 6.088 1.00 22.52 C +ATOM 118 O ASN A 17 12.615 47.109 5.587 1.00 21.94 O +ATOM 119 CB ASN A 17 13.567 49.872 4.354 1.00 24.37 C +ATOM 120 CG ASN A 17 14.635 50.818 3.792 1.00 24.52 C +ATOM 121 OD1 ASN A 17 15.483 51.296 4.541 1.00 26.24 O +ATOM 122 ND2 ASN A 17 14.609 51.063 2.469 1.00 22.96 N +ATOM 123 N VAL A 18 12.406 48.688 7.175 1.00 22.23 N +ATOM 124 CA VAL A 18 11.233 48.079 7.822 1.00 20.84 C +ATOM 125 C VAL A 18 10.145 49.150 7.953 1.00 20.77 C +ATOM 126 O VAL A 18 10.375 50.259 8.466 1.00 20.23 O +ATOM 127 CB VAL A 18 11.556 47.505 9.264 1.00 21.36 C +ATOM 128 CG1 VAL A 18 10.350 46.768 9.827 1.00 19.07 C +ATOM 129 CG2 VAL A 18 12.803 46.559 9.236 1.00 19.34 C +ATOM 130 N ILE A 19 8.968 48.830 7.446 1.00 20.63 N +ATOM 131 CA ILE A 19 7.808 49.672 7.712 1.00 21.06 C +ATOM 132 C ILE A 19 7.109 49.163 8.967 1.00 20.14 C +ATOM 133 O ILE A 19 6.763 47.954 9.057 1.00 19.42 O +ATOM 134 CB ILE A 19 6.841 49.673 6.498 1.00 22.11 C +ATOM 135 CG1 ILE A 19 7.500 50.469 5.349 1.00 22.28 C +ATOM 136 CG2 ILE A 19 5.467 50.272 6.876 1.00 19.98 C +ATOM 137 CD1 ILE A 19 6.887 50.180 3.973 1.00 24.13 C +ATOM 138 N ILE A 20 6.914 50.062 9.937 1.00 19.07 N +ATOM 139 CA ILE A 20 6.335 49.641 11.228 1.00 18.73 C +ATOM 140 C ILE A 20 4.808 49.541 11.151 1.00 19.01 C +ATOM 141 O ILE A 20 4.148 50.500 10.726 1.00 20.15 O +ATOM 142 CB ILE A 20 6.767 50.609 12.367 1.00 18.68 C +ATOM 143 CG1 ILE A 20 8.310 50.664 12.407 1.00 18.52 C +ATOM 144 CG2 ILE A 20 6.131 50.202 13.761 1.00 17.94 C +ATOM 145 CD1 ILE A 20 8.972 49.240 12.614 1.00 16.95 C +ATOM 146 N GLU A 21 4.251 48.404 11.563 1.00 18.77 N +ATOM 147 CA GLU A 21 2.788 48.243 11.677 1.00 19.87 C +ATOM 148 C GLU A 21 2.290 48.373 13.130 1.00 19.89 C +ATOM 149 O GLU A 21 1.226 48.954 13.377 1.00 20.64 O +ATOM 150 CB GLU A 21 2.343 46.896 11.092 1.00 19.24 C +ATOM 151 CG GLU A 21 2.620 46.756 9.582 1.00 21.01 C +ATOM 152 CD GLU A 21 2.500 45.327 9.118 1.00 22.65 C +ATOM 153 OE1 GLU A 21 3.120 44.447 9.729 1.00 26.58 O +ATOM 154 OE2 GLU A 21 1.771 45.072 8.153 1.00 23.20 O +ATOM 155 N ILE A 22 3.076 47.870 14.079 1.00 19.73 N +ATOM 156 CA ILE A 22 2.667 47.809 15.505 1.00 19.94 C +ATOM 157 C ILE A 22 3.788 48.237 16.456 1.00 19.81 C +ATOM 158 O ILE A 22 4.767 47.517 16.605 1.00 21.37 O +ATOM 159 CB ILE A 22 2.182 46.370 15.899 1.00 20.44 C +ATOM 160 CG1 ILE A 22 1.021 45.935 15.009 1.00 19.03 C +ATOM 161 CG2 ILE A 22 1.789 46.307 17.367 1.00 19.40 C +ATOM 162 CD1 ILE A 22 0.659 44.455 15.118 1.00 19.72 C +ATOM 163 N PRO A 23 3.672 49.434 17.073 1.00 19.24 N +ATOM 164 CA PRO A 23 4.714 49.919 18.016 1.00 18.94 C +ATOM 165 C PRO A 23 4.816 48.987 19.246 1.00 19.28 C +ATOM 166 O PRO A 23 3.819 48.398 19.666 1.00 19.56 O +ATOM 167 CB PRO A 23 4.201 51.308 18.436 1.00 18.92 C +ATOM 168 CG PRO A 23 3.286 51.728 17.295 1.00 17.76 C +ATOM 169 CD PRO A 23 2.608 50.421 16.861 1.00 17.40 C +ATOM 170 N ALA A 24 6.026 48.803 19.761 1.00 18.68 N +ATOM 171 CA ALA A 24 6.227 48.079 21.006 1.00 18.54 C +ATOM 172 C ALA A 24 5.270 48.569 22.090 1.00 18.10 C +ATOM 173 O ALA A 24 5.137 49.785 22.277 1.00 18.29 O +ATOM 174 CB ALA A 24 7.660 48.250 21.486 1.00 17.41 C +ATOM 175 N GLN A 25 4.623 47.639 22.805 1.00 17.44 N +ATOM 176 CA GLN A 25 3.743 48.001 23.972 1.00 18.87 C +ATOM 177 C GLN A 25 2.476 48.811 23.642 1.00 18.88 C +ATOM 178 O GLN A 25 1.787 49.325 24.541 1.00 19.08 O +ATOM 179 CB GLN A 25 4.570 48.733 25.062 1.00 18.70 C +ATOM 180 CG GLN A 25 5.715 47.839 25.644 1.00 19.85 C +ATOM 181 CD GLN A 25 5.192 46.588 26.346 1.00 22.15 C +ATOM 182 OE1 GLN A 25 4.040 46.540 26.806 1.00 25.01 O +ATOM 183 NE2 GLN A 25 6.035 45.573 26.446 1.00 22.42 N +ATOM 184 N SER A 26 2.145 48.938 22.364 1.00 19.33 N +ATOM 185 CA SER A 26 0.912 49.648 21.988 1.00 19.59 C +ATOM 186 C SER A 26 -0.320 48.844 22.464 1.00 20.50 C +ATOM 187 O SER A 26 -0.237 47.623 22.727 1.00 20.29 O +ATOM 188 CB SER A 26 0.884 49.925 20.458 1.00 19.67 C +ATOM 189 OG SER A 26 1.003 48.706 19.704 1.00 19.08 O +ATOM 190 N GLU A 27 -1.464 49.514 22.603 1.00 20.38 N +ATOM 191 CA GLU A 27 -2.696 48.815 22.968 1.00 21.73 C +ATOM 192 C GLU A 27 -2.899 47.630 22.013 1.00 21.32 C +ATOM 193 O GLU A 27 -2.468 47.677 20.875 1.00 21.54 O +ATOM 194 CB GLU A 27 -3.896 49.808 23.027 1.00 21.74 C +ATOM 195 CG GLU A 27 -3.758 50.649 24.300 1.00 23.24 C +ATOM 196 CD GLU A 27 -4.826 51.710 24.535 1.00 25.87 C +ATOM 197 OE1 GLU A 27 -5.477 52.149 23.596 1.00 25.51 O +ATOM 198 OE2 GLU A 27 -5.000 52.130 25.698 1.00 25.72 O +ATOM 199 N PRO A 28 -3.555 46.560 22.480 1.00 21.62 N +ATOM 200 CA PRO A 28 -3.561 45.259 21.771 1.00 21.72 C +ATOM 201 C PRO A 28 -4.457 45.171 20.496 1.00 22.43 C +ATOM 202 O PRO A 28 -5.421 44.391 20.437 1.00 22.00 O +ATOM 203 CB PRO A 28 -4.038 44.271 22.855 1.00 21.26 C +ATOM 204 CG PRO A 28 -4.768 45.110 23.839 1.00 21.70 C +ATOM 205 CD PRO A 28 -4.153 46.479 23.829 1.00 21.25 C +ATOM 206 N VAL A 29 -4.098 45.952 19.485 1.00 23.11 N +ATOM 207 CA VAL A 29 -4.811 46.024 18.207 1.00 23.26 C +ATOM 208 C VAL A 29 -3.804 45.704 17.111 1.00 23.88 C +ATOM 209 O VAL A 29 -2.754 46.345 17.004 1.00 23.18 O +ATOM 210 CB VAL A 29 -5.430 47.448 17.974 1.00 23.27 C +ATOM 211 CG1 VAL A 29 -6.368 47.470 16.769 1.00 21.69 C +ATOM 212 CG2 VAL A 29 -6.114 47.970 19.256 1.00 22.25 C +ATOM 213 N LYS A 30 -4.115 44.681 16.315 1.00 24.89 N +ATOM 214 CA LYS A 30 -3.209 44.200 15.259 1.00 26.06 C +ATOM 215 C LYS A 30 -3.450 44.954 13.937 1.00 26.00 C +ATOM 216 O LYS A 30 -4.425 44.686 13.244 1.00 26.59 O +ATOM 217 CB LYS A 30 -3.467 42.692 15.077 1.00 26.61 C +ATOM 218 CG LYS A 30 -2.248 41.822 14.884 1.00 28.45 C +ATOM 219 CD LYS A 30 -1.999 41.562 13.421 1.00 28.74 C +ATOM 220 CE LYS A 30 -0.999 40.442 13.240 1.00 30.16 C +ATOM 221 NZ LYS A 30 -0.274 40.696 11.977 1.00 28.79 N +ATOM 222 N TYR A 31 -2.613 45.936 13.595 1.00 25.80 N +ATOM 223 CA TYR A 31 -2.729 46.580 12.294 1.00 25.22 C +ATOM 224 C TYR A 31 -1.864 45.867 11.261 1.00 27.00 C +ATOM 225 O TYR A 31 -0.798 45.336 11.598 1.00 26.61 O +ATOM 226 CB TYR A 31 -2.308 48.046 12.361 1.00 25.12 C +ATOM 227 CG TYR A 31 -3.212 48.892 13.226 1.00 23.08 C +ATOM 228 CD1 TYR A 31 -4.287 49.571 12.673 1.00 19.20 C +ATOM 229 CD2 TYR A 31 -3.015 48.958 14.603 1.00 18.39 C +ATOM 230 CE1 TYR A 31 -5.114 50.341 13.448 1.00 19.06 C +ATOM 231 CE2 TYR A 31 -3.845 49.730 15.405 1.00 20.45 C +ATOM 232 CZ TYR A 31 -4.898 50.419 14.815 1.00 18.45 C +ATOM 233 OH TYR A 31 -5.738 51.188 15.591 1.00 21.38 O +ATOM 234 N GLU A 32 -2.333 45.871 10.016 1.00 27.55 N +ATOM 235 CA GLU A 32 -1.576 45.372 8.868 1.00 30.56 C +ATOM 236 C GLU A 32 -1.594 46.427 7.779 1.00 30.42 C +ATOM 237 O GLU A 32 -2.638 46.991 7.484 1.00 30.34 O +ATOM 238 CB GLU A 32 -2.173 44.050 8.322 1.00 31.34 C +ATOM 239 CG GLU A 32 -2.005 42.866 9.281 1.00 36.06 C +ATOM 240 CD GLU A 32 -2.344 41.526 8.649 1.00 43.47 C +ATOM 241 OE1 GLU A 32 -2.926 41.513 7.531 1.00 44.52 O +ATOM 242 OE2 GLU A 32 -2.042 40.483 9.294 1.00 47.61 O +ATOM 243 N ALA A 33 -0.434 46.703 7.200 1.00 31.88 N +ATOM 244 CA ALA A 33 -0.345 47.623 6.073 1.00 33.76 C +ATOM 245 C ALA A 33 -1.055 47.022 4.860 1.00 35.50 C +ATOM 246 O ALA A 33 -0.894 45.835 4.550 1.00 36.09 O +ATOM 247 CB ALA A 33 1.091 47.937 5.747 1.00 33.39 C +ATOM 248 N ASP A 34 -1.890 47.820 4.207 1.00 36.96 N +ATOM 249 CA ASP A 34 -2.438 47.426 2.914 1.00 38.49 C +ATOM 250 C ASP A 34 -1.577 48.087 1.835 1.00 39.63 C +ATOM 251 O ASP A 34 -1.554 49.309 1.686 1.00 38.98 O +ATOM 252 CB ASP A 34 -3.896 47.845 2.800 1.00 38.53 C +ATOM 253 CG ASP A 34 -4.540 47.355 1.528 1.00 39.38 C +ATOM 254 OD1 ASP A 34 -4.180 47.841 0.442 1.00 37.36 O +ATOM 255 OD2 ASP A 34 -5.405 46.469 1.619 1.00 42.57 O +ATOM 256 N LYS A 35 -0.810 47.282 1.120 1.00 41.54 N +ATOM 257 CA LYS A 35 0.108 47.856 0.134 1.00 44.05 C +ATOM 258 C LYS A 35 -0.633 48.369 -1.124 1.00 44.94 C +ATOM 259 O LYS A 35 -0.100 49.187 -1.886 1.00 45.87 O +ATOM 260 CB LYS A 35 1.242 46.868 -0.197 1.00 44.78 C +ATOM 261 CG LYS A 35 2.517 47.072 0.672 1.00 44.98 C +ATOM 262 CD LYS A 35 2.936 45.792 1.403 1.00 45.99 C +ATOM 263 CE LYS A 35 1.747 45.213 2.158 1.00 47.71 C +ATOM 264 NZ LYS A 35 2.070 44.230 3.257 1.00 48.24 N +ATOM 265 N ALA A 36 -1.873 47.914 -1.313 1.00 44.65 N +ATOM 266 CA ALA A 36 -2.707 48.405 -2.391 1.00 44.81 C +ATOM 267 C ALA A 36 -3.519 49.652 -2.006 1.00 44.91 C +ATOM 268 O ALA A 36 -4.046 50.317 -2.886 1.00 45.28 O +ATOM 269 CB ALA A 36 -3.656 47.309 -2.864 1.00 44.78 C +ATOM 270 N LEU A 37 -3.680 49.937 -0.708 1.00 43.77 N +ATOM 271 CA LEU A 37 -4.397 51.142 -0.298 1.00 42.57 C +ATOM 272 C LEU A 37 -3.404 52.197 0.145 1.00 41.06 C +ATOM 273 O LEU A 37 -3.735 53.383 0.193 1.00 41.20 O +ATOM 274 CB LEU A 37 -5.379 50.861 0.844 1.00 42.92 C +ATOM 275 CG LEU A 37 -6.450 49.797 0.612 1.00 43.81 C +ATOM 276 CD1 LEU A 37 -7.367 49.636 1.818 1.00 44.72 C +ATOM 277 CD2 LEU A 37 -7.258 50.154 -0.608 1.00 45.97 C +ATOM 278 N GLY A 38 -2.183 51.759 0.469 1.00 39.85 N +ATOM 279 CA GLY A 38 -1.176 52.617 1.131 1.00 37.63 C +ATOM 280 C GLY A 38 -1.501 53.016 2.583 1.00 36.28 C +ATOM 281 O GLY A 38 -1.003 54.034 3.081 1.00 36.55 O +ATOM 282 N LEU A 39 -2.339 52.234 3.265 1.00 33.68 N +ATOM 283 CA LEU A 39 -2.850 52.621 4.595 1.00 31.37 C +ATOM 284 C LEU A 39 -2.765 51.448 5.548 1.00 29.37 C +ATOM 285 O LEU A 39 -2.761 50.301 5.099 1.00 28.58 O +ATOM 286 CB LEU A 39 -4.311 53.094 4.516 1.00 30.92 C +ATOM 287 CG LEU A 39 -4.593 54.380 3.727 1.00 31.84 C +ATOM 288 CD1 LEU A 39 -6.088 54.592 3.563 1.00 31.37 C +ATOM 289 CD2 LEU A 39 -3.950 55.577 4.413 1.00 30.83 C +ATOM 290 N LEU A 40 -2.685 51.738 6.854 1.00 27.18 N +ATOM 291 CA LEU A 40 -2.802 50.690 7.873 1.00 26.07 C +ATOM 292 C LEU A 40 -4.260 50.295 8.039 1.00 24.63 C +ATOM 293 O LEU A 40 -5.140 51.150 8.125 1.00 23.26 O +ATOM 294 CB LEU A 40 -2.218 51.115 9.238 1.00 25.71 C +ATOM 295 CG LEU A 40 -0.687 51.351 9.263 1.00 25.93 C +ATOM 296 CD1 LEU A 40 -0.250 52.020 10.547 1.00 24.92 C +ATOM 297 CD2 LEU A 40 0.064 50.039 9.032 1.00 24.73 C +ATOM 298 N VAL A 41 -4.486 48.988 8.093 1.00 24.43 N +ATOM 299 CA VAL A 41 -5.822 48.433 8.262 1.00 25.12 C +ATOM 300 C VAL A 41 -5.926 47.622 9.556 1.00 25.36 C +ATOM 301 O VAL A 41 -4.999 46.846 9.885 1.00 24.93 O +ATOM 302 CB VAL A 41 -6.155 47.533 7.039 1.00 25.41 C +ATOM 303 CG1 VAL A 41 -7.438 46.711 7.244 1.00 26.79 C +ATOM 304 CG2 VAL A 41 -6.270 48.406 5.797 1.00 24.02 C +ATOM 305 N VAL A 42 -7.038 47.774 10.285 1.00 24.79 N +ATOM 306 CA VAL A 42 -7.232 46.981 11.515 1.00 25.06 C +ATOM 307 C VAL A 42 -7.535 45.513 11.174 1.00 25.94 C +ATOM 308 O VAL A 42 -8.638 45.197 10.731 1.00 26.93 O +ATOM 309 CB VAL A 42 -8.420 47.451 12.370 1.00 24.99 C +ATOM 310 CG1 VAL A 42 -8.436 46.718 13.688 1.00 24.48 C +ATOM 311 CG2 VAL A 42 -8.400 48.939 12.607 1.00 24.84 C +ATOM 312 N ASP A 43 -6.578 44.619 11.376 1.00 25.33 N +ATOM 313 CA ASP A 43 -6.825 43.221 11.140 1.00 26.20 C +ATOM 314 C ASP A 43 -7.737 42.626 12.210 1.00 25.70 C +ATOM 315 O ASP A 43 -8.787 42.081 11.879 1.00 25.64 O +ATOM 316 CB ASP A 43 -5.524 42.401 11.040 1.00 27.86 C +ATOM 317 CG ASP A 43 -5.814 40.952 10.725 1.00 30.64 C +ATOM 318 OD1 ASP A 43 -6.372 40.686 9.642 1.00 37.20 O +ATOM 319 OD2 ASP A 43 -5.576 40.084 11.564 1.00 33.64 O +ATOM 320 N ARG A 44 -7.345 42.729 13.482 1.00 23.76 N +ATOM 321 CA ARG A 44 -8.190 42.297 14.561 1.00 24.05 C +ATOM 322 C ARG A 44 -7.761 42.917 15.906 1.00 24.08 C +ATOM 323 O ARG A 44 -6.608 43.338 16.065 1.00 24.67 O +ATOM 324 CB ARG A 44 -8.171 40.764 14.678 1.00 24.30 C +ATOM 325 CG ARG A 44 -6.835 40.203 15.246 1.00 24.56 C +ATOM 326 CD ARG A 44 -6.770 38.712 15.056 1.00 28.25 C +ATOM 327 NE ARG A 44 -5.527 38.105 15.527 1.00 30.15 N +ATOM 328 CZ ARG A 44 -4.436 37.938 14.774 1.00 30.95 C +ATOM 329 NH1 ARG A 44 -4.413 38.364 13.500 1.00 29.56 N +ATOM 330 NH2 ARG A 44 -3.363 37.358 15.299 1.00 27.85 N +ATOM 331 N PHE A 45 -8.708 42.999 16.839 1.00 23.14 N +ATOM 332 CA PHE A 45 -8.408 43.175 18.265 1.00 23.01 C +ATOM 333 C PHE A 45 -7.891 41.854 18.809 1.00 23.22 C +ATOM 334 O PHE A 45 -8.571 40.821 18.730 1.00 22.43 O +ATOM 335 CB PHE A 45 -9.621 43.696 19.024 1.00 23.17 C +ATOM 336 CG PHE A 45 -9.904 45.174 18.756 1.00 23.12 C +ATOM 337 CD1 PHE A 45 -9.587 46.141 19.696 1.00 22.31 C +ATOM 338 CD2 PHE A 45 -10.456 45.591 17.546 1.00 22.00 C +ATOM 339 CE1 PHE A 45 -9.815 47.525 19.445 1.00 19.37 C +ATOM 340 CE2 PHE A 45 -10.689 46.946 17.299 1.00 24.14 C +ATOM 341 CZ PHE A 45 -10.363 47.920 18.257 1.00 20.26 C +ATOM 342 N ILE A 46 -6.653 41.870 19.303 1.00 22.58 N +ATOM 343 CA ILE A 46 -6.049 40.660 19.811 1.00 22.68 C +ATOM 344 C ILE A 46 -6.900 40.042 20.937 1.00 22.39 C +ATOM 345 O ILE A 46 -7.174 40.697 21.955 1.00 22.85 O +ATOM 346 CB ILE A 46 -4.573 40.901 20.294 1.00 22.60 C +ATOM 347 CG1 ILE A 46 -3.715 41.434 19.130 1.00 21.33 C +ATOM 348 CG2 ILE A 46 -4.021 39.618 20.954 1.00 19.70 C +ATOM 349 CD1 ILE A 46 -2.327 41.989 19.546 1.00 21.68 C +ATOM 350 N GLY A 47 -7.299 38.783 20.761 1.00 21.82 N +ATOM 351 CA GLY A 47 -8.248 38.135 21.701 1.00 20.72 C +ATOM 352 C GLY A 47 -7.794 38.069 23.156 1.00 20.43 C +ATOM 353 O GLY A 47 -8.593 38.229 24.093 1.00 19.67 O +ATOM 354 N THR A 48 -6.499 37.840 23.355 1.00 19.77 N +ATOM 355 CA THR A 48 -5.932 37.739 24.683 1.00 19.66 C +ATOM 356 C THR A 48 -5.613 39.106 25.314 1.00 20.30 C +ATOM 357 O THR A 48 -5.329 39.200 26.512 1.00 20.72 O +ATOM 358 CB THR A 48 -4.619 36.917 24.634 1.00 20.30 C +ATOM 359 OG1 THR A 48 -3.768 37.491 23.644 1.00 20.44 O +ATOM 360 CG2 THR A 48 -4.860 35.453 24.277 1.00 17.40 C +ATOM 361 N GLY A 49 -5.651 40.181 24.535 1.00 20.99 N +ATOM 362 CA GLY A 49 -5.269 41.493 25.078 1.00 20.69 C +ATOM 363 C GLY A 49 -3.758 41.638 25.240 1.00 20.94 C +ATOM 364 O GLY A 49 -3.299 42.624 25.806 1.00 21.56 O +ATOM 365 N MET A 50 -2.983 40.667 24.749 1.00 19.51 N +ATOM 366 CA MET A 50 -1.499 40.721 24.822 1.00 18.69 C +ATOM 367 C MET A 50 -0.883 41.715 23.837 1.00 18.94 C +ATOM 368 O MET A 50 -1.429 41.916 22.738 1.00 19.06 O +ATOM 369 CB MET A 50 -0.898 39.311 24.595 1.00 18.46 C +ATOM 370 CG MET A 50 -1.205 38.359 25.743 1.00 16.28 C +ATOM 371 SD MET A 50 -0.534 36.732 25.499 1.00 20.35 S +ATOM 372 CE MET A 50 1.161 36.996 26.020 1.00 15.70 C +ATOM 373 N ARG A 51 0.266 42.306 24.221 1.00 18.83 N +ATOM 374 CA ARG A 51 0.901 43.405 23.476 1.00 18.83 C +ATOM 375 C ARG A 51 2.255 42.953 22.927 1.00 19.23 C +ATOM 376 O ARG A 51 3.000 42.203 23.600 1.00 18.63 O +ATOM 377 CB ARG A 51 1.111 44.671 24.362 1.00 18.43 C +ATOM 378 CG ARG A 51 -0.162 45.289 24.984 1.00 17.94 C +ATOM 379 CD ARG A 51 0.141 46.584 25.739 1.00 17.07 C +ATOM 380 NE ARG A 51 -1.057 47.096 26.434 1.00 17.53 N +ATOM 381 CZ ARG A 51 -1.381 48.382 26.591 1.00 17.75 C +ATOM 382 NH1 ARG A 51 -0.616 49.350 26.093 1.00 15.93 N +ATOM 383 NH2 ARG A 51 -2.498 48.705 27.248 1.00 17.88 N +ATOM 384 N TYR A 52 2.587 43.425 21.724 1.00 18.81 N +ATOM 385 CA TYR A 52 3.925 43.167 21.179 1.00 20.17 C +ATOM 386 C TYR A 52 4.969 43.754 22.104 1.00 19.88 C +ATOM 387 O TYR A 52 4.909 44.924 22.419 1.00 19.46 O +ATOM 388 CB TYR A 52 4.063 43.715 19.744 1.00 19.61 C +ATOM 389 CG TYR A 52 3.327 42.878 18.720 1.00 21.97 C +ATOM 390 CD1 TYR A 52 4.031 42.070 17.818 1.00 22.85 C +ATOM 391 CD2 TYR A 52 1.918 42.863 18.667 1.00 21.92 C +ATOM 392 CE1 TYR A 52 3.370 41.301 16.883 1.00 21.48 C +ATOM 393 CE2 TYR A 52 1.241 42.079 17.734 1.00 22.65 C +ATOM 394 CZ TYR A 52 1.964 41.293 16.853 1.00 23.39 C +ATOM 395 OH TYR A 52 1.315 40.519 15.914 1.00 21.36 O +ATOM 396 N PRO A 53 5.919 42.920 22.572 1.00 21.29 N +ATOM 397 CA PRO A 53 7.017 43.398 23.428 1.00 21.87 C +ATOM 398 C PRO A 53 8.071 44.269 22.717 1.00 21.70 C +ATOM 399 O PRO A 53 8.819 44.986 23.394 1.00 21.93 O +ATOM 400 CB PRO A 53 7.642 42.106 23.998 1.00 21.72 C +ATOM 401 CG PRO A 53 7.174 40.998 23.100 1.00 22.80 C +ATOM 402 CD PRO A 53 5.885 41.443 22.446 1.00 22.07 C +ATOM 403 N VAL A 54 8.100 44.236 21.382 1.00 20.85 N +ATOM 404 CA VAL A 54 9.007 45.057 20.582 1.00 21.55 C +ATOM 405 C VAL A 54 8.232 45.490 19.356 1.00 20.83 C +ATOM 406 O VAL A 54 7.140 44.972 19.117 1.00 20.05 O +ATOM 407 CB VAL A 54 10.281 44.275 20.107 1.00 22.98 C +ATOM 408 CG1 VAL A 54 11.079 43.719 21.297 1.00 23.11 C +ATOM 409 CG2 VAL A 54 9.884 43.163 19.151 1.00 24.55 C +ATOM 410 N ASN A 55 8.770 46.452 18.602 1.00 19.90 N +ATOM 411 CA ASN A 55 8.127 46.907 17.367 1.00 21.21 C +ATOM 412 C ASN A 55 7.999 45.819 16.329 1.00 20.69 C +ATOM 413 O ASN A 55 8.869 44.984 16.187 1.00 21.68 O +ATOM 414 CB ASN A 55 8.838 48.129 16.748 1.00 20.69 C +ATOM 415 CG ASN A 55 9.109 49.224 17.771 1.00 20.45 C +ATOM 416 OD1 ASN A 55 8.221 50.008 18.123 1.00 17.26 O +ATOM 417 ND2 ASN A 55 10.351 49.292 18.238 1.00 18.77 N +ATOM 418 N TYR A 56 6.903 45.849 15.596 1.00 20.79 N +ATOM 419 CA TYR A 56 6.622 44.831 14.583 1.00 20.61 C +ATOM 420 C TYR A 56 6.243 45.465 13.238 1.00 20.45 C +ATOM 421 O TYR A 56 5.457 46.410 13.177 1.00 19.77 O +ATOM 422 CB TYR A 56 5.479 43.957 15.068 1.00 20.53 C +ATOM 423 CG TYR A 56 5.162 42.754 14.189 1.00 22.99 C +ATOM 424 CD1 TYR A 56 6.112 41.762 13.982 1.00 23.35 C +ATOM 425 CD2 TYR A 56 3.898 42.608 13.593 1.00 22.26 C +ATOM 426 CE1 TYR A 56 5.834 40.653 13.201 1.00 24.86 C +ATOM 427 CE2 TYR A 56 3.606 41.493 12.825 1.00 25.04 C +ATOM 428 CZ TYR A 56 4.585 40.513 12.637 1.00 26.22 C +ATOM 429 OH TYR A 56 4.338 39.402 11.853 1.00 26.67 O +ATOM 430 N GLY A 57 6.814 44.934 12.167 1.00 20.57 N +ATOM 431 CA GLY A 57 6.543 45.425 10.820 1.00 20.64 C +ATOM 432 C GLY A 57 7.020 44.440 9.773 1.00 20.42 C +ATOM 433 O GLY A 57 7.108 43.230 10.030 1.00 20.25 O +ATOM 434 N PHE A 58 7.317 44.956 8.590 1.00 21.49 N +ATOM 435 CA PHE A 58 7.723 44.098 7.462 1.00 22.42 C +ATOM 436 C PHE A 58 8.739 44.803 6.557 1.00 21.95 C +ATOM 437 O PHE A 58 8.846 46.035 6.548 1.00 21.27 O +ATOM 438 CB PHE A 58 6.473 43.668 6.628 1.00 22.41 C +ATOM 439 CG PHE A 58 5.792 44.818 5.923 1.00 25.13 C +ATOM 440 CD1 PHE A 58 6.084 45.105 4.587 1.00 25.77 C +ATOM 441 CD2 PHE A 58 4.881 45.626 6.598 1.00 22.93 C +ATOM 442 CE1 PHE A 58 5.476 46.166 3.936 1.00 24.40 C +ATOM 443 CE2 PHE A 58 4.289 46.717 5.972 1.00 23.86 C +ATOM 444 CZ PHE A 58 4.575 46.987 4.632 1.00 26.77 C +ATOM 445 N ILE A 59 9.456 44.013 5.766 1.00 22.61 N +ATOM 446 CA ILE A 59 10.300 44.571 4.683 1.00 23.33 C +ATOM 447 C ILE A 59 9.523 44.749 3.371 1.00 23.32 C +ATOM 448 O ILE A 59 9.003 43.779 2.827 1.00 24.29 O +ATOM 449 CB ILE A 59 11.557 43.690 4.429 1.00 22.84 C +ATOM 450 CG1 ILE A 59 12.281 43.398 5.748 1.00 22.43 C +ATOM 451 CG2 ILE A 59 12.476 44.360 3.354 1.00 22.00 C +ATOM 452 CD1 ILE A 59 13.474 42.443 5.622 1.00 19.09 C +ATOM 453 N PRO A 60 9.420 45.985 2.872 1.00 24.84 N +ATOM 454 CA PRO A 60 8.675 46.182 1.622 1.00 26.36 C +ATOM 455 C PRO A 60 9.384 45.522 0.421 1.00 27.39 C +ATOM 456 O PRO A 60 10.605 45.317 0.441 1.00 27.93 O +ATOM 457 CB PRO A 60 8.639 47.712 1.456 1.00 25.61 C +ATOM 458 CG PRO A 60 9.839 48.222 2.254 1.00 25.88 C +ATOM 459 CD PRO A 60 9.955 47.257 3.418 1.00 25.38 C +ATOM 460 N GLN A 61 8.609 45.181 -0.600 1.00 28.29 N +ATOM 461 CA GLN A 61 9.159 44.570 -1.809 1.00 29.22 C +ATOM 462 C GLN A 61 9.810 43.208 -1.540 1.00 29.01 C +ATOM 463 O GLN A 61 10.828 42.854 -2.136 1.00 28.95 O +ATOM 464 CB GLN A 61 10.069 45.568 -2.526 1.00 29.21 C +ATOM 465 CG GLN A 61 9.202 46.671 -3.102 1.00 34.78 C +ATOM 466 CD GLN A 61 9.957 47.810 -3.699 1.00 43.57 C +ATOM 467 OE1 GLN A 61 9.386 48.866 -3.940 1.00 47.87 O +ATOM 468 NE2 GLN A 61 11.245 47.619 -3.948 1.00 46.49 N +ATOM 469 N THR A 62 9.218 42.458 -0.616 1.00 28.00 N +ATOM 470 CA THR A 62 9.631 41.093 -0.365 1.00 28.25 C +ATOM 471 C THR A 62 8.383 40.230 -0.370 1.00 29.87 C +ATOM 472 O THR A 62 7.269 40.730 -0.203 1.00 29.15 O +ATOM 473 CB THR A 62 10.397 40.905 0.989 1.00 28.15 C +ATOM 474 OG1 THR A 62 9.545 41.234 2.104 1.00 27.37 O +ATOM 475 CG2 THR A 62 11.679 41.753 1.027 1.00 26.31 C +ATOM 476 N LEU A 63 8.566 38.932 -0.548 1.00 31.16 N +ATOM 477 CA LEU A 63 7.455 38.007 -0.575 1.00 33.88 C +ATOM 478 C LEU A 63 7.944 36.718 0.039 1.00 35.46 C +ATOM 479 O LEU A 63 8.786 36.019 -0.523 1.00 35.30 O +ATOM 480 CB LEU A 63 6.945 37.808 -2.016 1.00 33.87 C +ATOM 481 CG LEU A 63 5.795 36.841 -2.280 1.00 34.60 C +ATOM 482 CD1 LEU A 63 4.662 37.180 -1.363 1.00 36.93 C +ATOM 483 CD2 LEU A 63 5.340 36.969 -3.724 1.00 36.15 C +ATOM 484 N SER A 64 7.437 36.436 1.230 1.00 38.38 N +ATOM 485 CA SER A 64 7.886 35.307 2.023 1.00 41.11 C +ATOM 486 C SER A 64 7.191 34.036 1.577 1.00 43.10 C +ATOM 487 O SER A 64 6.349 34.064 0.671 1.00 42.92 O +ATOM 488 CB SER A 64 7.564 35.543 3.500 1.00 41.35 C +ATOM 489 OG SER A 64 8.363 34.696 4.315 1.00 42.71 O +ATOM 490 N GLY A 65 7.537 32.927 2.229 1.00 45.14 N +ATOM 491 CA GLY A 65 6.892 31.638 1.968 1.00 47.76 C +ATOM 492 C GLY A 65 5.362 31.636 2.005 1.00 49.24 C +ATOM 493 O GLY A 65 4.723 30.859 1.293 1.00 50.21 O +ATOM 494 N ASP A 66 4.753 32.482 2.832 1.00 50.27 N +ATOM 495 CA ASP A 66 3.284 32.510 2.911 1.00 50.78 C +ATOM 496 C ASP A 66 2.609 33.496 1.940 1.00 50.21 C +ATOM 497 O ASP A 66 1.385 33.600 1.897 1.00 50.77 O +ATOM 498 CB ASP A 66 2.820 32.798 4.342 1.00 51.29 C +ATOM 499 CG ASP A 66 3.509 34.005 4.947 1.00 54.17 C +ATOM 500 OD1 ASP A 66 3.722 35.014 4.219 1.00 55.27 O +ATOM 501 OD2 ASP A 66 3.843 33.936 6.161 1.00 57.76 O +ATOM 502 N GLY A 67 3.379 34.233 1.160 1.00 48.96 N +ATOM 503 CA GLY A 67 2.739 35.181 0.272 1.00 47.16 C +ATOM 504 C GLY A 67 2.604 36.550 0.903 1.00 45.61 C +ATOM 505 O GLY A 67 2.093 37.467 0.266 1.00 46.42 O +ATOM 506 N ASP A 68 3.068 36.690 2.147 1.00 44.01 N +ATOM 507 CA ASP A 68 3.176 37.990 2.828 1.00 41.68 C +ATOM 508 C ASP A 68 4.634 38.442 2.804 1.00 38.69 C +ATOM 509 O ASP A 68 5.530 37.609 2.702 1.00 38.18 O +ATOM 510 CB ASP A 68 2.772 37.862 4.299 1.00 43.06 C +ATOM 511 CG ASP A 68 1.260 37.693 4.501 1.00 47.11 C +ATOM 512 OD1 ASP A 68 0.458 38.106 3.618 1.00 50.50 O +ATOM 513 OD2 ASP A 68 0.885 37.144 5.569 1.00 51.66 O +ATOM 514 N PRO A 69 4.880 39.755 2.945 1.00 35.51 N +ATOM 515 CA PRO A 69 6.253 40.252 3.039 1.00 33.20 C +ATOM 516 C PRO A 69 7.007 39.648 4.217 1.00 31.00 C +ATOM 517 O PRO A 69 6.388 39.081 5.103 1.00 30.18 O +ATOM 518 CB PRO A 69 6.082 41.767 3.260 1.00 33.04 C +ATOM 519 CG PRO A 69 4.739 42.103 2.734 1.00 35.64 C +ATOM 520 CD PRO A 69 3.880 40.839 2.971 1.00 35.76 C +ATOM 521 N VAL A 70 8.336 39.778 4.232 1.00 29.44 N +ATOM 522 CA VAL A 70 9.151 39.250 5.348 1.00 27.95 C +ATOM 523 C VAL A 70 8.837 40.047 6.625 1.00 26.77 C +ATOM 524 O VAL A 70 8.915 41.270 6.619 1.00 26.46 O +ATOM 525 CB VAL A 70 10.703 39.275 5.026 1.00 27.88 C +ATOM 526 CG1 VAL A 70 11.514 38.958 6.258 1.00 27.39 C +ATOM 527 CG2 VAL A 70 11.056 38.280 3.898 1.00 27.44 C +ATOM 528 N ASP A 71 8.452 39.351 7.693 1.00 26.51 N +ATOM 529 CA ASP A 71 8.153 39.968 9.014 1.00 26.25 C +ATOM 530 C ASP A 71 9.381 40.260 9.866 1.00 25.56 C +ATOM 531 O ASP A 71 10.322 39.450 9.926 1.00 25.69 O +ATOM 532 CB ASP A 71 7.284 39.034 9.838 1.00 26.37 C +ATOM 533 CG ASP A 71 5.942 38.790 9.227 1.00 28.24 C +ATOM 534 OD1 ASP A 71 5.331 39.745 8.677 1.00 30.97 O +ATOM 535 OD2 ASP A 71 5.496 37.624 9.306 1.00 28.38 O +ATOM 536 N VAL A 72 9.362 41.410 10.542 1.00 24.69 N +ATOM 537 CA VAL A 72 10.480 41.870 11.382 1.00 22.19 C +ATOM 538 C VAL A 72 10.034 42.475 12.735 1.00 22.12 C +ATOM 539 O VAL A 72 9.148 43.330 12.811 1.00 21.39 O +ATOM 540 CB VAL A 72 11.395 42.879 10.629 1.00 22.97 C +ATOM 541 CG1 VAL A 72 12.704 43.137 11.390 1.00 20.10 C +ATOM 542 CG2 VAL A 72 11.667 42.402 9.171 1.00 21.68 C +ATOM 543 N LEU A 73 10.666 41.984 13.798 1.00 21.86 N +ATOM 544 CA LEU A 73 10.673 42.593 15.127 1.00 21.24 C +ATOM 545 C LEU A 73 11.900 43.511 15.274 1.00 21.59 C +ATOM 546 O LEU A 73 13.030 43.037 15.180 1.00 22.50 O +ATOM 547 CB LEU A 73 10.739 41.468 16.172 1.00 21.37 C +ATOM 548 CG LEU A 73 9.561 40.490 16.014 1.00 21.82 C +ATOM 549 CD1 LEU A 73 9.902 39.045 16.446 1.00 23.52 C +ATOM 550 CD2 LEU A 73 8.331 41.011 16.770 1.00 20.84 C +ATOM 551 N VAL A 74 11.681 44.815 15.494 1.00 20.95 N +ATOM 552 CA VAL A 74 12.752 45.796 15.684 1.00 19.54 C +ATOM 553 C VAL A 74 12.771 46.277 17.140 1.00 20.67 C +ATOM 554 O VAL A 74 11.768 46.843 17.646 1.00 19.81 O +ATOM 555 CB VAL A 74 12.558 47.027 14.796 1.00 19.11 C +ATOM 556 CG1 VAL A 74 13.790 47.916 14.808 1.00 16.39 C +ATOM 557 CG2 VAL A 74 12.228 46.592 13.359 1.00 19.06 C +ATOM 558 N ILE A 75 13.897 46.030 17.812 1.00 20.76 N +ATOM 559 CA ILE A 75 14.131 46.466 19.213 1.00 21.77 C +ATOM 560 C ILE A 75 14.639 47.928 19.210 1.00 22.17 C +ATOM 561 O ILE A 75 15.604 48.245 18.487 1.00 22.78 O +ATOM 562 CB ILE A 75 15.171 45.535 19.898 1.00 21.89 C +ATOM 563 CG1 ILE A 75 14.703 44.087 19.786 1.00 21.31 C +ATOM 564 CG2 ILE A 75 15.461 45.946 21.348 1.00 21.98 C +ATOM 565 CD1 ILE A 75 15.763 43.077 20.206 1.00 21.97 C +ATOM 566 N THR A 76 13.967 48.806 19.964 1.00 21.05 N +ATOM 567 CA THR A 76 14.385 50.220 20.093 1.00 20.95 C +ATOM 568 C THR A 76 14.241 50.718 21.543 1.00 20.55 C +ATOM 569 O THR A 76 13.450 50.161 22.299 1.00 19.88 O +ATOM 570 CB THR A 76 13.551 51.151 19.153 1.00 20.86 C +ATOM 571 OG1 THR A 76 12.167 51.040 19.496 1.00 19.99 O +ATOM 572 CG2 THR A 76 13.745 50.762 17.658 1.00 18.48 C +ATOM 573 N PRO A 77 14.992 51.770 21.934 1.00 20.91 N +ATOM 574 CA PRO A 77 14.763 52.260 23.309 1.00 21.70 C +ATOM 575 C PRO A 77 13.382 52.961 23.583 1.00 21.66 C +ATOM 576 O PRO A 77 12.953 53.016 24.743 1.00 21.57 O +ATOM 577 CB PRO A 77 15.953 53.209 23.563 1.00 21.31 C +ATOM 578 CG PRO A 77 16.481 53.561 22.213 1.00 21.76 C +ATOM 579 CD PRO A 77 16.165 52.408 21.295 1.00 20.66 C +ATOM 580 N PHE A 78 12.709 53.456 22.545 1.00 20.64 N +ATOM 581 CA PHE A 78 11.360 54.051 22.662 1.00 21.02 C +ATOM 582 C PHE A 78 10.529 53.502 21.508 1.00 20.26 C +ATOM 583 O PHE A 78 11.074 53.303 20.404 1.00 20.09 O +ATOM 584 CB PHE A 78 11.409 55.603 22.539 1.00 20.99 C +ATOM 585 CG PHE A 78 12.129 56.296 23.695 1.00 22.97 C +ATOM 586 CD1 PHE A 78 11.482 56.496 24.931 1.00 22.93 C +ATOM 587 CD2 PHE A 78 13.446 56.731 23.549 1.00 20.66 C +ATOM 588 CE1 PHE A 78 12.148 57.089 25.992 1.00 23.48 C +ATOM 589 CE2 PHE A 78 14.113 57.329 24.597 1.00 21.65 C +ATOM 590 CZ PHE A 78 13.472 57.507 25.823 1.00 23.50 C +ATOM 591 N PRO A 79 9.201 53.295 21.718 1.00 20.67 N +ATOM 592 CA PRO A 79 8.431 52.730 20.586 1.00 19.72 C +ATOM 593 C PRO A 79 8.502 53.606 19.329 1.00 19.61 C +ATOM 594 O PRO A 79 8.687 54.817 19.437 1.00 18.61 O +ATOM 595 CB PRO A 79 6.993 52.618 21.137 1.00 20.21 C +ATOM 596 CG PRO A 79 7.184 52.577 22.674 1.00 21.91 C +ATOM 597 CD PRO A 79 8.355 53.522 22.918 1.00 19.80 C +ATOM 598 N LEU A 80 8.406 52.986 18.147 1.00 19.41 N +ATOM 599 CA LEU A 80 8.376 53.710 16.869 1.00 19.62 C +ATOM 600 C LEU A 80 6.920 53.965 16.446 1.00 20.50 C +ATOM 601 O LEU A 80 5.997 53.210 16.777 1.00 19.42 O +ATOM 602 CB LEU A 80 9.054 52.878 15.740 1.00 19.52 C +ATOM 603 CG LEU A 80 10.550 52.569 15.948 1.00 19.77 C +ATOM 604 CD1 LEU A 80 11.033 51.619 14.875 1.00 18.38 C +ATOM 605 CD2 LEU A 80 11.365 53.875 15.950 1.00 18.69 C +ATOM 606 N LEU A 81 6.753 55.018 15.663 1.00 21.45 N +ATOM 607 CA LEU A 81 5.481 55.415 15.076 1.00 21.99 C +ATOM 608 C LEU A 81 4.960 54.399 14.062 1.00 21.60 C +ATOM 609 O LEU A 81 5.681 54.045 13.128 1.00 21.18 O +ATOM 610 CB LEU A 81 5.765 56.717 14.338 1.00 22.29 C +ATOM 611 CG LEU A 81 4.838 57.896 14.175 1.00 28.01 C +ATOM 612 CD1 LEU A 81 3.889 58.076 15.398 1.00 30.54 C +ATOM 613 CD2 LEU A 81 5.729 59.117 13.976 1.00 30.14 C +ATOM 614 N ALA A 82 3.701 53.961 14.200 1.00 20.50 N +ATOM 615 CA ALA A 82 3.095 53.083 13.205 1.00 20.23 C +ATOM 616 C ALA A 82 3.032 53.805 11.851 1.00 20.71 C +ATOM 617 O ALA A 82 2.606 54.969 11.775 1.00 19.92 O +ATOM 618 CB ALA A 82 1.685 52.621 13.648 1.00 19.13 C +ATOM 619 N GLY A 83 3.473 53.115 10.797 1.00 21.09 N +ATOM 620 CA GLY A 83 3.454 53.652 9.450 1.00 21.60 C +ATOM 621 C GLY A 83 4.756 54.354 9.070 1.00 22.41 C +ATOM 622 O GLY A 83 4.908 54.785 7.922 1.00 22.78 O +ATOM 623 N SER A 84 5.675 54.500 10.026 1.00 21.49 N +ATOM 624 CA SER A 84 7.003 55.049 9.743 1.00 22.62 C +ATOM 625 C SER A 84 7.955 53.963 9.176 1.00 23.06 C +ATOM 626 O SER A 84 7.665 52.766 9.271 1.00 23.25 O +ATOM 627 CB SER A 84 7.612 55.745 10.986 1.00 21.55 C +ATOM 628 OG SER A 84 7.949 54.826 12.039 1.00 21.85 O +ATOM 629 N VAL A 85 9.091 54.414 8.626 1.00 23.53 N +ATOM 630 CA VAL A 85 10.136 53.570 8.060 1.00 22.93 C +ATOM 631 C VAL A 85 11.427 53.725 8.856 1.00 22.89 C +ATOM 632 O VAL A 85 11.826 54.860 9.204 1.00 23.40 O +ATOM 633 CB VAL A 85 10.436 53.956 6.572 1.00 23.72 C +ATOM 634 CG1 VAL A 85 11.236 52.843 5.886 1.00 23.82 C +ATOM 635 CG2 VAL A 85 9.154 54.114 5.810 1.00 23.40 C +ATOM 636 N VAL A 86 12.073 52.594 9.143 1.00 21.59 N +ATOM 637 CA VAL A 86 13.346 52.564 9.868 1.00 21.61 C +ATOM 638 C VAL A 86 14.397 51.698 9.102 1.00 22.02 C +ATOM 639 O VAL A 86 14.128 50.570 8.703 1.00 21.87 O +ATOM 640 CB VAL A 86 13.192 52.095 11.360 1.00 21.44 C +ATOM 641 CG1 VAL A 86 12.660 50.635 11.465 1.00 20.11 C +ATOM 642 CG2 VAL A 86 14.521 52.237 12.127 1.00 19.16 C +ATOM 643 N ARG A 87 15.561 52.278 8.859 1.00 21.94 N +ATOM 644 CA ARG A 87 16.701 51.555 8.303 1.00 22.74 C +ATOM 645 C ARG A 87 17.227 50.629 9.390 1.00 22.19 C +ATOM 646 O ARG A 87 17.477 51.113 10.489 1.00 22.02 O +ATOM 647 CB ARG A 87 17.783 52.582 7.935 1.00 23.60 C +ATOM 648 CG ARG A 87 18.974 51.991 7.197 1.00 23.36 C +ATOM 649 CD ARG A 87 19.981 53.075 6.916 1.00 25.35 C +ATOM 650 NE ARG A 87 21.014 52.623 5.994 1.00 26.55 N +ATOM 651 CZ ARG A 87 22.042 53.356 5.581 1.00 30.00 C +ATOM 652 NH1 ARG A 87 22.199 54.589 6.009 1.00 30.00 N +ATOM 653 NH2 ARG A 87 22.922 52.846 4.730 1.00 29.59 N +ATOM 654 N ALA A 88 17.362 49.318 9.097 1.00 21.61 N +ATOM 655 CA ALA A 88 17.679 48.293 10.097 1.00 20.95 C +ATOM 656 C ALA A 88 18.751 47.274 9.647 1.00 21.61 C +ATOM 657 O ALA A 88 19.144 47.220 8.463 1.00 21.00 O +ATOM 658 CB ALA A 88 16.418 47.553 10.513 1.00 21.45 C +ATOM 659 N ARG A 89 19.239 46.501 10.616 1.00 21.20 N +ATOM 660 CA ARG A 89 20.154 45.376 10.373 1.00 21.57 C +ATOM 661 C ARG A 89 19.695 44.194 11.214 1.00 21.96 C +ATOM 662 O ARG A 89 19.012 44.373 12.257 1.00 21.50 O +ATOM 663 CB ARG A 89 21.613 45.764 10.731 1.00 20.98 C +ATOM 664 CG ARG A 89 21.869 45.980 12.223 1.00 19.77 C +ATOM 665 CD ARG A 89 23.319 46.440 12.496 1.00 21.57 C +ATOM 666 NE ARG A 89 23.500 46.936 13.863 1.00 20.57 N +ATOM 667 CZ ARG A 89 23.630 46.151 14.929 1.00 21.84 C +ATOM 668 NH1 ARG A 89 23.633 44.840 14.798 1.00 19.04 N +ATOM 669 NH2 ARG A 89 23.774 46.671 16.132 1.00 24.53 N +ATOM 670 N ALA A 90 20.093 42.985 10.816 1.00 22.44 N +ATOM 671 CA ALA A 90 19.509 41.774 11.382 1.00 23.02 C +ATOM 672 C ALA A 90 20.309 41.265 12.545 1.00 23.69 C +ATOM 673 O ALA A 90 21.524 41.444 12.591 1.00 24.80 O +ATOM 674 CB ALA A 90 19.382 40.685 10.333 1.00 23.51 C +ATOM 675 N LEU A 91 19.625 40.629 13.495 1.00 24.22 N +ATOM 676 CA LEU A 91 20.296 39.970 14.629 1.00 24.39 C +ATOM 677 C LEU A 91 20.118 38.460 14.517 1.00 24.55 C +ATOM 678 O LEU A 91 20.957 37.687 15.007 1.00 25.20 O +ATOM 679 CB LEU A 91 19.727 40.438 15.986 1.00 23.48 C +ATOM 680 CG LEU A 91 19.877 41.904 16.414 1.00 22.92 C +ATOM 681 CD1 LEU A 91 19.353 42.033 17.849 1.00 22.77 C +ATOM 682 CD2 LEU A 91 21.316 42.376 16.328 1.00 23.57 C +ATOM 683 N GLY A 92 19.021 38.032 13.890 1.00 25.11 N +ATOM 684 CA GLY A 92 18.676 36.607 13.886 1.00 24.76 C +ATOM 685 C GLY A 92 17.206 36.405 13.589 1.00 25.72 C +ATOM 686 O GLY A 92 16.566 37.253 12.962 1.00 24.40 O +ATOM 687 N MET A 93 16.646 35.283 14.026 1.00 26.58 N +ATOM 688 CA MET A 93 15.233 35.027 13.722 1.00 28.72 C +ATOM 689 C MET A 93 14.593 34.024 14.653 1.00 28.92 C +ATOM 690 O MET A 93 15.277 33.173 15.231 1.00 29.48 O +ATOM 691 CB MET A 93 15.019 34.623 12.238 1.00 29.18 C +ATOM 692 CG MET A 93 15.660 33.304 11.809 1.00 33.11 C +ATOM 693 SD MET A 93 15.636 33.076 9.990 1.00 40.50 S +ATOM 694 CE MET A 93 13.962 32.560 9.708 1.00 37.67 C +ATOM 695 N LEU A 94 13.278 34.144 14.810 1.00 29.01 N +ATOM 696 CA LEU A 94 12.506 33.156 15.553 1.00 30.00 C +ATOM 697 C LEU A 94 11.801 32.247 14.556 1.00 30.90 C +ATOM 698 O LEU A 94 11.070 32.735 13.699 1.00 30.26 O +ATOM 699 CB LEU A 94 11.484 33.838 16.460 1.00 29.19 C +ATOM 700 CG LEU A 94 10.751 32.998 17.514 1.00 30.25 C +ATOM 701 CD1 LEU A 94 11.717 32.305 18.452 1.00 29.45 C +ATOM 702 CD2 LEU A 94 9.800 33.894 18.320 1.00 28.35 C +ATOM 703 N LYS A 95 12.034 30.934 14.648 1.00 32.44 N +ATOM 704 CA LYS A 95 11.368 29.980 13.755 1.00 34.21 C +ATOM 705 C LYS A 95 10.137 29.384 14.420 1.00 34.50 C +ATOM 706 O LYS A 95 10.183 28.971 15.569 1.00 33.94 O +ATOM 707 CB LYS A 95 12.338 28.865 13.332 1.00 35.22 C +ATOM 708 CG LYS A 95 13.401 29.320 12.297 1.00 38.73 C +ATOM 709 CD LYS A 95 14.737 28.595 12.495 1.00 44.84 C +ATOM 710 CE LYS A 95 14.583 27.069 12.322 1.00 48.49 C +ATOM 711 NZ LYS A 95 15.502 26.237 13.209 1.00 50.26 N +ATOM 712 N MET A 96 9.029 29.351 13.698 1.00 35.87 N +ATOM 713 CA MET A 96 7.770 28.871 14.259 1.00 37.62 C +ATOM 714 C MET A 96 6.990 28.206 13.144 1.00 38.88 C +ATOM 715 O MET A 96 7.303 28.406 11.969 1.00 38.99 O +ATOM 716 CB MET A 96 6.915 30.046 14.783 1.00 36.87 C +ATOM 717 CG MET A 96 7.445 30.766 16.014 1.00 36.05 C +ATOM 718 SD MET A 96 6.661 32.397 16.227 1.00 32.47 S +ATOM 719 CE MET A 96 7.289 33.359 14.839 1.00 33.43 C +ATOM 720 N THR A 97 5.953 27.458 13.519 1.00 40.89 N +ATOM 721 CA THR A 97 4.894 27.078 12.584 1.00 43.05 C +ATOM 722 C THR A 97 3.560 27.461 13.229 1.00 43.77 C +ATOM 723 O THR A 97 3.380 27.280 14.438 1.00 44.35 O +ATOM 724 CB THR A 97 4.920 25.547 12.208 1.00 43.28 C +ATOM 725 OG1 THR A 97 5.127 24.765 13.384 1.00 45.70 O +ATOM 726 CG2 THR A 97 6.061 25.231 11.257 1.00 43.69 C +ATOM 727 N ASP A 98 2.644 28.028 12.446 1.00 44.41 N +ATOM 728 CA ASP A 98 1.321 28.342 12.967 1.00 45.30 C +ATOM 729 C ASP A 98 0.228 27.653 12.151 1.00 46.22 C +ATOM 730 O ASP A 98 0.517 26.775 11.331 1.00 46.61 O +ATOM 731 CB ASP A 98 1.088 29.858 13.021 1.00 45.20 C +ATOM 732 CG ASP A 98 0.949 30.472 11.652 1.00 45.80 C +ATOM 733 OD1 ASP A 98 1.027 29.722 10.662 1.00 45.37 O +ATOM 734 OD2 ASP A 98 0.764 31.704 11.562 1.00 44.84 O +ATOM 735 N GLU A 99 -1.028 28.042 12.377 1.00 46.47 N +ATOM 736 CA GLU A 99 -2.141 27.402 11.687 1.00 46.80 C +ATOM 737 C GLU A 99 -2.006 27.467 10.147 1.00 47.27 C +ATOM 738 O GLU A 99 -2.538 26.623 9.442 1.00 47.92 O +ATOM 739 CB GLU A 99 -3.483 27.973 12.161 1.00 45.98 C +ATOM 740 CG GLU A 99 -3.807 29.333 11.593 1.00 44.99 C +ATOM 741 CD GLU A 99 -3.196 30.497 12.389 1.00 42.89 C +ATOM 742 OE1 GLU A 99 -3.428 31.661 11.987 1.00 42.58 O +ATOM 743 OE2 GLU A 99 -2.503 30.248 13.405 1.00 41.44 O +ATOM 744 N SER A 100 -1.279 28.448 9.624 1.00 47.51 N +ATOM 745 CA SER A 100 -1.091 28.565 8.177 1.00 47.27 C +ATOM 746 C SER A 100 0.262 28.046 7.694 1.00 47.08 C +ATOM 747 O SER A 100 0.694 28.388 6.592 1.00 47.42 O +ATOM 748 CB SER A 100 -1.245 30.025 7.730 1.00 47.15 C +ATOM 749 OG SER A 100 -2.525 30.535 8.068 1.00 48.79 O +ATOM 750 N GLY A 101 0.939 27.237 8.507 1.00 46.73 N +ATOM 751 CA GLY A 101 2.222 26.653 8.110 1.00 45.72 C +ATOM 752 C GLY A 101 3.430 27.411 8.650 1.00 45.34 C +ATOM 753 O GLY A 101 3.320 28.159 9.633 1.00 45.08 O +ATOM 754 N VAL A 102 4.585 27.222 8.008 1.00 44.18 N +ATOM 755 CA VAL A 102 5.851 27.802 8.476 1.00 43.13 C +ATOM 756 C VAL A 102 5.795 29.319 8.668 1.00 42.11 C +ATOM 757 O VAL A 102 5.204 30.039 7.858 1.00 41.60 O +ATOM 758 CB VAL A 102 7.015 27.444 7.524 1.00 43.66 C +ATOM 759 CG1 VAL A 102 8.164 28.428 7.684 1.00 43.30 C +ATOM 760 CG2 VAL A 102 7.488 25.988 7.764 1.00 43.78 C +ATOM 761 N ASP A 103 6.415 29.804 9.744 1.00 41.05 N +ATOM 762 CA ASP A 103 6.375 31.242 10.062 1.00 39.44 C +ATOM 763 C ASP A 103 7.649 31.697 10.761 1.00 37.83 C +ATOM 764 O ASP A 103 7.784 31.562 11.973 1.00 38.58 O +ATOM 765 CB ASP A 103 5.182 31.541 10.962 1.00 39.54 C +ATOM 766 CG ASP A 103 4.926 33.029 11.126 1.00 40.16 C +ATOM 767 OD1 ASP A 103 5.544 33.843 10.396 1.00 42.27 O +ATOM 768 OD2 ASP A 103 4.081 33.379 11.977 1.00 38.14 O +ATOM 769 N ALA A 104 8.591 32.226 9.995 1.00 35.52 N +ATOM 770 CA ALA A 104 9.799 32.789 10.562 1.00 32.80 C +ATOM 771 C ALA A 104 9.611 34.300 10.727 1.00 30.91 C +ATOM 772 O ALA A 104 9.037 34.959 9.857 1.00 30.17 O +ATOM 773 CB ALA A 104 10.955 32.514 9.651 1.00 33.11 C +ATOM 774 N LYS A 105 10.079 34.838 11.847 1.00 29.57 N +ATOM 775 CA LYS A 105 10.147 36.293 12.036 1.00 28.05 C +ATOM 776 C LYS A 105 11.562 36.720 12.391 1.00 27.06 C +ATOM 777 O LYS A 105 12.174 36.150 13.289 1.00 27.14 O +ATOM 778 CB LYS A 105 9.142 36.750 13.090 1.00 27.30 C +ATOM 779 CG LYS A 105 7.712 36.235 12.749 1.00 27.03 C +ATOM 780 CD LYS A 105 6.645 37.016 13.447 1.00 26.83 C +ATOM 781 CE LYS A 105 5.287 36.300 13.367 1.00 24.94 C +ATOM 782 NZ LYS A 105 4.698 36.387 11.996 1.00 23.03 N +ATOM 783 N LEU A 106 12.058 37.734 11.691 1.00 25.68 N +ATOM 784 CA LEU A 106 13.374 38.275 11.962 1.00 25.87 C +ATOM 785 C LEU A 106 13.354 39.143 13.222 1.00 25.22 C +ATOM 786 O LEU A 106 12.314 39.719 13.598 1.00 24.89 O +ATOM 787 CB LEU A 106 13.857 39.118 10.784 1.00 25.38 C +ATOM 788 CG LEU A 106 14.443 38.394 9.564 1.00 27.94 C +ATOM 789 CD1 LEU A 106 13.727 37.094 9.184 1.00 27.95 C +ATOM 790 CD2 LEU A 106 14.567 39.332 8.388 1.00 26.61 C +ATOM 791 N VAL A 107 14.523 39.257 13.838 1.00 23.51 N +ATOM 792 CA VAL A 107 14.716 40.131 14.964 1.00 22.73 C +ATOM 793 C VAL A 107 15.811 41.090 14.512 1.00 22.68 C +ATOM 794 O VAL A 107 16.854 40.661 14.003 1.00 22.46 O +ATOM 795 CB VAL A 107 15.080 39.338 16.238 1.00 22.27 C +ATOM 796 CG1 VAL A 107 15.343 40.270 17.373 1.00 22.46 C +ATOM 797 CG2 VAL A 107 13.939 38.318 16.594 1.00 23.92 C +ATOM 798 N ALA A 108 15.553 42.392 14.645 1.00 21.45 N +ATOM 799 CA ALA A 108 16.439 43.391 14.095 1.00 20.74 C +ATOM 800 C ALA A 108 16.607 44.559 15.068 1.00 21.23 C +ATOM 801 O ALA A 108 15.871 44.634 16.070 1.00 21.11 O +ATOM 802 CB ALA A 108 15.903 43.883 12.721 1.00 19.22 C +ATOM 803 N VAL A 109 17.600 45.423 14.790 1.00 20.09 N +ATOM 804 CA VAL A 109 17.739 46.729 15.426 1.00 21.46 C +ATOM 805 C VAL A 109 17.973 47.762 14.319 1.00 21.87 C +ATOM 806 O VAL A 109 18.314 47.381 13.202 1.00 21.72 O +ATOM 807 CB VAL A 109 18.928 46.784 16.409 1.00 20.91 C +ATOM 808 CG1 VAL A 109 18.614 46.011 17.652 1.00 20.05 C +ATOM 809 CG2 VAL A 109 20.208 46.218 15.733 1.00 22.26 C +ATOM 810 N PRO A 110 17.804 49.068 14.626 1.00 22.19 N +ATOM 811 CA PRO A 110 18.094 50.056 13.594 1.00 22.34 C +ATOM 812 C PRO A 110 19.597 50.067 13.216 1.00 23.74 C +ATOM 813 O PRO A 110 20.435 49.546 13.963 1.00 23.41 O +ATOM 814 CB PRO A 110 17.717 51.405 14.280 1.00 22.83 C +ATOM 815 CG PRO A 110 16.791 51.058 15.399 1.00 21.11 C +ATOM 816 CD PRO A 110 17.289 49.695 15.870 1.00 21.07 C +ATOM 817 N HIS A 111 19.905 50.663 12.062 1.00 24.43 N +ATOM 818 CA HIS A 111 21.269 51.039 11.680 1.00 25.10 C +ATOM 819 C HIS A 111 21.948 51.765 12.839 1.00 25.61 C +ATOM 820 O HIS A 111 21.322 52.588 13.518 1.00 26.10 O +ATOM 821 CB HIS A 111 21.182 51.975 10.450 1.00 24.91 C +ATOM 822 CG HIS A 111 22.509 52.407 9.893 1.00 26.79 C +ATOM 823 ND1 HIS A 111 23.070 51.820 8.770 1.00 29.91 N +ATOM 824 CD2 HIS A 111 23.393 53.348 10.305 1.00 23.68 C +ATOM 825 CE1 HIS A 111 24.235 52.393 8.514 1.00 26.42 C +ATOM 826 NE2 HIS A 111 24.442 53.336 9.416 1.00 26.73 N +ATOM 827 N ASP A 112 23.234 51.504 13.051 1.00 25.54 N +ATOM 828 CA ASP A 112 23.979 52.129 14.147 1.00 25.57 C +ATOM 829 C ASP A 112 23.942 53.667 14.222 1.00 25.64 C +ATOM 830 O ASP A 112 24.009 54.219 15.303 1.00 25.60 O +ATOM 831 CB ASP A 112 25.433 51.655 14.148 1.00 26.15 C +ATOM 832 CG ASP A 112 25.577 50.191 14.586 1.00 25.67 C +ATOM 833 OD1 ASP A 112 24.592 49.558 15.018 1.00 29.82 O +ATOM 834 OD2 ASP A 112 26.687 49.675 14.528 1.00 26.95 O +ATOM 835 N LYS A 113 23.866 54.355 13.095 1.00 25.60 N +ATOM 836 CA LYS A 113 23.786 55.819 13.100 1.00 26.31 C +ATOM 837 C LYS A 113 22.358 56.299 13.405 1.00 26.01 C +ATOM 838 O LYS A 113 22.150 57.398 13.891 1.00 27.30 O +ATOM 839 CB LYS A 113 24.288 56.390 11.768 1.00 26.96 C +ATOM 840 N VAL A 114 21.370 55.453 13.158 1.00 25.69 N +ATOM 841 CA VAL A 114 19.998 55.764 13.562 1.00 24.61 C +ATOM 842 C VAL A 114 19.806 55.525 15.065 1.00 25.10 C +ATOM 843 O VAL A 114 19.249 56.379 15.773 1.00 24.38 O +ATOM 844 CB VAL A 114 19.001 54.950 12.751 1.00 25.32 C +ATOM 845 CG1 VAL A 114 17.528 55.198 13.246 1.00 23.89 C +ATOM 846 CG2 VAL A 114 19.202 55.234 11.260 1.00 22.62 C +ATOM 847 N CYS A 115 20.318 54.395 15.563 1.00 24.30 N +ATOM 848 CA CYS A 115 20.191 54.054 16.978 1.00 24.45 C +ATOM 849 C CYS A 115 21.523 53.611 17.614 1.00 25.28 C +ATOM 850 O CYS A 115 21.821 52.409 17.705 1.00 25.35 O +ATOM 851 CB CYS A 115 19.111 52.977 17.168 1.00 24.20 C +ATOM 852 SG CYS A 115 18.644 52.733 18.908 1.00 23.28 S +ATOM 853 N PRO A 116 22.343 54.583 18.036 1.00 25.64 N +ATOM 854 CA PRO A 116 23.601 54.246 18.715 1.00 25.83 C +ATOM 855 C PRO A 116 23.382 53.386 19.946 1.00 26.76 C +ATOM 856 O PRO A 116 24.274 52.606 20.303 1.00 27.28 O +ATOM 857 CB PRO A 116 24.150 55.613 19.142 1.00 25.73 C +ATOM 858 CG PRO A 116 23.576 56.573 18.005 1.00 26.37 C +ATOM 859 CD PRO A 116 22.177 56.038 17.826 1.00 24.59 C +ATOM 860 N MET A 117 22.213 53.510 20.569 1.00 25.92 N +ATOM 861 CA MET A 117 21.880 52.798 21.806 1.00 25.99 C +ATOM 862 C MET A 117 21.872 51.286 21.630 1.00 26.46 C +ATOM 863 O MET A 117 22.001 50.553 22.613 1.00 25.60 O +ATOM 864 CB MET A 117 20.492 53.211 22.307 1.00 25.61 C +ATOM 865 CG MET A 117 20.329 54.735 22.551 1.00 25.77 C +ATOM 866 SD MET A 117 19.862 55.666 21.073 1.00 23.51 S +ATOM 867 CE MET A 117 20.351 57.314 21.549 1.00 23.67 C +ATOM 868 N THR A 118 21.643 50.816 20.396 1.00 26.44 N +ATOM 869 CA THR A 118 21.572 49.368 20.159 1.00 26.45 C +ATOM 870 C THR A 118 22.833 48.825 19.435 1.00 26.58 C +ATOM 871 O THR A 118 22.882 47.643 19.071 1.00 25.87 O +ATOM 872 CB THR A 118 20.255 48.931 19.388 1.00 26.23 C +ATOM 873 OG1 THR A 118 20.061 49.752 18.255 1.00 25.67 O +ATOM 874 CG2 THR A 118 18.975 49.004 20.277 1.00 24.93 C +ATOM 875 N ALA A 119 23.848 49.673 19.264 1.00 26.81 N +ATOM 876 CA ALA A 119 25.069 49.285 18.509 1.00 27.89 C +ATOM 877 C ALA A 119 25.785 48.057 19.057 1.00 28.60 C +ATOM 878 O ALA A 119 26.365 47.295 18.299 1.00 28.79 O +ATOM 879 CB ALA A 119 26.024 50.442 18.375 1.00 27.47 C +ATOM 880 N ASN A 120 25.712 47.837 20.364 1.00 30.19 N +ATOM 881 CA ASN A 120 26.394 46.697 20.978 1.00 31.83 C +ATOM 882 C ASN A 120 25.633 45.400 20.871 1.00 31.62 C +ATOM 883 O ASN A 120 26.124 44.389 21.335 1.00 30.93 O +ATOM 884 CB ASN A 120 26.733 46.965 22.447 1.00 33.05 C +ATOM 885 CG ASN A 120 27.805 48.055 22.605 1.00 38.99 C +ATOM 886 OD1 ASN A 120 28.787 48.097 21.842 1.00 44.64 O +ATOM 887 ND2 ASN A 120 27.610 48.953 23.578 1.00 43.69 N +ATOM 888 N LEU A 121 24.427 45.424 20.298 1.00 30.32 N +ATOM 889 CA LEU A 121 23.756 44.177 19.945 1.00 30.28 C +ATOM 890 C LEU A 121 24.232 43.750 18.545 1.00 30.14 C +ATOM 891 O LEU A 121 23.838 44.354 17.529 1.00 29.66 O +ATOM 892 CB LEU A 121 22.221 44.314 19.994 1.00 29.43 C +ATOM 893 CG LEU A 121 21.655 44.833 21.312 1.00 29.47 C +ATOM 894 CD1 LEU A 121 20.133 45.148 21.240 1.00 28.60 C +ATOM 895 CD2 LEU A 121 21.981 43.867 22.439 1.00 30.01 C +ATOM 896 N LYS A 122 25.104 42.739 18.514 1.00 30.23 N +ATOM 897 CA LYS A 122 25.692 42.242 17.272 1.00 30.77 C +ATOM 898 C LYS A 122 24.963 41.015 16.720 1.00 30.31 C +ATOM 899 O LYS A 122 24.994 40.748 15.520 1.00 30.97 O +ATOM 900 CB LYS A 122 27.150 41.856 17.492 1.00 31.10 C +ATOM 901 CG LYS A 122 27.932 42.857 18.270 1.00 34.55 C +ATOM 902 CD LYS A 122 28.254 44.068 17.435 1.00 37.21 C +ATOM 903 CE LYS A 122 29.578 44.637 17.921 1.00 41.85 C +ATOM 904 NZ LYS A 122 29.647 46.122 17.779 1.00 45.04 N +ATOM 905 N SER A 123 24.353 40.234 17.590 1.00 28.89 N +ATOM 906 CA SER A 123 23.593 39.080 17.119 1.00 29.25 C +ATOM 907 C SER A 123 22.504 38.756 18.130 1.00 29.01 C +ATOM 908 O SER A 123 22.439 39.361 19.199 1.00 29.07 O +ATOM 909 CB SER A 123 24.514 37.847 16.919 1.00 28.38 C +ATOM 910 OG SER A 123 24.909 37.328 18.187 1.00 30.05 O +ATOM 911 N ILE A 124 21.657 37.797 17.779 1.00 30.11 N +ATOM 912 CA ILE A 124 20.560 37.354 18.616 1.00 30.40 C +ATOM 913 C ILE A 124 21.044 36.980 20.043 1.00 31.66 C +ATOM 914 O ILE A 124 20.308 37.162 21.020 1.00 30.63 O +ATOM 915 CB ILE A 124 19.830 36.168 17.921 1.00 30.97 C +ATOM 916 CG1 ILE A 124 18.526 35.811 18.648 1.00 31.32 C +ATOM 917 CG2 ILE A 124 20.760 34.954 17.775 1.00 29.74 C +ATOM 918 CD1 ILE A 124 17.435 36.836 18.440 1.00 33.00 C +ATOM 919 N ASP A 125 22.286 36.472 20.155 1.00 32.15 N +ATOM 920 CA ASP A 125 22.858 36.041 21.449 1.00 32.32 C +ATOM 921 C ASP A 125 23.117 37.191 22.390 1.00 31.43 C +ATOM 922 O ASP A 125 23.291 36.996 23.591 1.00 30.73 O +ATOM 923 CB ASP A 125 24.180 35.287 21.239 1.00 33.54 C +ATOM 924 CG ASP A 125 24.027 34.128 20.295 1.00 36.42 C +ATOM 925 OD1 ASP A 125 23.000 33.427 20.372 1.00 38.93 O +ATOM 926 OD2 ASP A 125 24.912 33.948 19.440 1.00 41.72 O +ATOM 927 N ASP A 126 23.151 38.402 21.849 1.00 30.57 N +ATOM 928 CA ASP A 126 23.341 39.566 22.696 1.00 29.73 C +ATOM 929 C ASP A 126 22.028 40.092 23.290 1.00 29.14 C +ATOM 930 O ASP A 126 22.059 40.903 24.202 1.00 28.18 O +ATOM 931 CB ASP A 126 24.023 40.693 21.927 1.00 29.86 C +ATOM 932 CG ASP A 126 25.409 40.308 21.440 1.00 31.45 C +ATOM 933 OD1 ASP A 126 26.168 39.758 22.245 1.00 32.98 O +ATOM 934 OD2 ASP A 126 25.732 40.556 20.265 1.00 29.33 O +ATOM 935 N VAL A 127 20.891 39.663 22.750 1.00 28.12 N +ATOM 936 CA VAL A 127 19.600 40.132 23.270 1.00 27.54 C +ATOM 937 C VAL A 127 19.398 39.543 24.680 1.00 27.24 C +ATOM 938 O VAL A 127 19.603 38.361 24.881 1.00 26.18 O +ATOM 939 CB VAL A 127 18.442 39.723 22.332 1.00 27.46 C +ATOM 940 CG1 VAL A 127 17.094 40.157 22.913 1.00 26.88 C +ATOM 941 CG2 VAL A 127 18.645 40.294 20.923 1.00 27.36 C +ATOM 942 N PRO A 128 19.011 40.375 25.658 1.00 27.18 N +ATOM 943 CA PRO A 128 18.809 39.845 26.999 1.00 27.22 C +ATOM 944 C PRO A 128 17.902 38.614 26.998 1.00 27.86 C +ATOM 945 O PRO A 128 16.919 38.562 26.249 1.00 27.80 O +ATOM 946 CB PRO A 128 18.130 41.002 27.724 1.00 26.62 C +ATOM 947 CG PRO A 128 18.769 42.235 27.104 1.00 28.03 C +ATOM 948 CD PRO A 128 18.898 41.850 25.616 1.00 27.41 C +ATOM 949 N ALA A 129 18.221 37.627 27.834 1.00 27.80 N +ATOM 950 CA ALA A 129 17.410 36.415 27.870 1.00 28.35 C +ATOM 951 C ALA A 129 15.934 36.714 28.217 1.00 28.08 C +ATOM 952 O ALA A 129 15.010 36.049 27.696 1.00 27.99 O +ATOM 953 CB ALA A 129 18.005 35.402 28.850 1.00 28.21 C +ATOM 954 N TYR A 130 15.720 37.696 29.098 1.00 27.53 N +ATOM 955 CA TYR A 130 14.362 38.016 29.546 1.00 27.52 C +ATOM 956 C TYR A 130 13.523 38.512 28.358 1.00 27.66 C +ATOM 957 O TYR A 130 12.357 38.146 28.241 1.00 27.90 O +ATOM 958 CB TYR A 130 14.350 39.024 30.720 1.00 27.57 C +ATOM 959 CG TYR A 130 14.359 40.464 30.262 1.00 27.15 C +ATOM 960 CD1 TYR A 130 13.183 41.099 29.871 1.00 29.10 C +ATOM 961 CD2 TYR A 130 15.554 41.175 30.181 1.00 27.46 C +ATOM 962 CE1 TYR A 130 13.203 42.410 29.409 1.00 28.74 C +ATOM 963 CE2 TYR A 130 15.584 42.465 29.730 1.00 28.56 C +ATOM 964 CZ TYR A 130 14.398 43.072 29.348 1.00 29.54 C +ATOM 965 OH TYR A 130 14.443 44.369 28.916 1.00 34.94 O +ATOM 966 N LEU A 131 14.121 39.315 27.477 1.00 27.44 N +ATOM 967 CA LEU A 131 13.440 39.796 26.273 1.00 27.71 C +ATOM 968 C LEU A 131 13.166 38.664 25.271 1.00 27.69 C +ATOM 969 O LEU A 131 12.027 38.483 24.788 1.00 27.08 O +ATOM 970 CB LEU A 131 14.240 40.910 25.608 1.00 27.68 C +ATOM 971 CG LEU A 131 13.453 41.705 24.555 1.00 29.36 C +ATOM 972 CD1 LEU A 131 12.160 42.314 25.137 1.00 28.92 C +ATOM 973 CD2 LEU A 131 14.328 42.790 23.943 1.00 29.57 C +ATOM 974 N LYS A 132 14.211 37.901 24.953 1.00 27.29 N +ATOM 975 CA LYS A 132 14.038 36.681 24.180 1.00 27.37 C +ATOM 976 C LYS A 132 12.846 35.869 24.734 1.00 26.26 C +ATOM 977 O LYS A 132 11.948 35.517 23.986 1.00 26.14 O +ATOM 978 CB LYS A 132 15.336 35.843 24.172 1.00 28.31 C +ATOM 979 CG LYS A 132 16.386 36.314 23.170 1.00 30.56 C +ATOM 980 CD LYS A 132 17.511 35.269 22.990 1.00 33.45 C +ATOM 981 CE LYS A 132 18.727 35.625 23.835 1.00 35.02 C +ATOM 982 NZ LYS A 132 19.939 34.745 23.591 1.00 37.99 N +ATOM 983 N ASP A 133 12.839 35.580 26.034 1.00 25.23 N +ATOM 984 CA ASP A 133 11.757 34.796 26.662 1.00 24.89 C +ATOM 985 C ASP A 133 10.358 35.406 26.531 1.00 24.44 C +ATOM 986 O ASP A 133 9.383 34.687 26.328 1.00 23.26 O +ATOM 987 CB ASP A 133 12.027 34.569 28.159 1.00 24.84 C +ATOM 988 CG ASP A 133 13.166 33.593 28.417 1.00 28.52 C +ATOM 989 OD1 ASP A 133 13.562 32.849 27.490 1.00 31.06 O +ATOM 990 OD2 ASP A 133 13.678 33.593 29.552 1.00 31.64 O +ATOM 991 N GLN A 134 10.272 36.724 26.710 1.00 24.07 N +ATOM 992 CA GLN A 134 9.018 37.455 26.504 1.00 24.53 C +ATOM 993 C GLN A 134 8.504 37.351 25.062 1.00 24.16 C +ATOM 994 O GLN A 134 7.301 37.181 24.843 1.00 23.95 O +ATOM 995 CB GLN A 134 9.182 38.943 26.874 1.00 24.01 C +ATOM 996 CG GLN A 134 9.537 39.176 28.333 1.00 25.53 C +ATOM 997 CD GLN A 134 9.354 40.607 28.741 1.00 25.83 C +ATOM 998 OE1 GLN A 134 9.357 40.934 29.927 1.00 27.07 O +ATOM 999 NE2 GLN A 134 9.165 41.470 27.766 1.00 26.58 N +ATOM 1000 N ILE A 135 9.399 37.479 24.086 1.00 23.99 N +ATOM 1001 CA ILE A 135 8.997 37.405 22.674 1.00 24.11 C +ATOM 1002 C ILE A 135 8.444 36.023 22.366 1.00 25.38 C +ATOM 1003 O ILE A 135 7.381 35.878 21.727 1.00 25.45 O +ATOM 1004 CB ILE A 135 10.163 37.749 21.719 1.00 24.40 C +ATOM 1005 CG1 ILE A 135 10.565 39.216 21.892 1.00 23.65 C +ATOM 1006 CG2 ILE A 135 9.834 37.373 20.230 1.00 20.81 C +ATOM 1007 CD1 ILE A 135 11.932 39.561 21.290 1.00 21.20 C +ATOM 1008 N LYS A 136 9.138 35.006 22.859 1.00 25.73 N +ATOM 1009 CA LYS A 136 8.711 33.639 22.643 1.00 26.35 C +ATOM 1010 C LYS A 136 7.365 33.315 23.315 1.00 25.70 C +ATOM 1011 O LYS A 136 6.482 32.730 22.684 1.00 24.73 O +ATOM 1012 CB LYS A 136 9.839 32.696 23.079 1.00 27.12 C +ATOM 1013 CG LYS A 136 9.491 31.210 23.059 1.00 30.98 C +ATOM 1014 CD LYS A 136 10.754 30.398 23.454 1.00 38.08 C +ATOM 1015 CE LYS A 136 10.456 28.907 23.637 1.00 40.93 C +ATOM 1016 NZ LYS A 136 9.113 28.719 24.265 1.00 44.61 N +ATOM 1017 N HIS A 137 7.192 33.740 24.575 1.00 25.25 N +ATOM 1018 CA HIS A 137 5.900 33.625 25.278 1.00 24.60 C +ATOM 1019 C HIS A 137 4.757 34.338 24.511 1.00 23.92 C +ATOM 1020 O HIS A 137 3.645 33.784 24.345 1.00 23.75 O +ATOM 1021 CB HIS A 137 6.011 34.201 26.735 1.00 24.77 C +ATOM 1022 CG HIS A 137 4.761 34.005 27.551 1.00 25.29 C +ATOM 1023 ND1 HIS A 137 3.872 35.028 27.824 1.00 25.11 N +ATOM 1024 CD2 HIS A 137 4.228 32.888 28.111 1.00 22.39 C +ATOM 1025 CE1 HIS A 137 2.856 34.556 28.526 1.00 22.79 C +ATOM 1026 NE2 HIS A 137 3.047 33.259 28.714 1.00 26.13 N +ATOM 1027 N PHE A 138 5.022 35.573 24.066 1.00 23.23 N +ATOM 1028 CA PHE A 138 4.054 36.330 23.261 1.00 23.01 C +ATOM 1029 C PHE A 138 3.523 35.499 22.087 1.00 23.59 C +ATOM 1030 O PHE A 138 2.313 35.315 21.948 1.00 22.99 O +ATOM 1031 CB PHE A 138 4.588 37.688 22.737 1.00 21.76 C +ATOM 1032 CG PHE A 138 3.581 38.410 21.879 1.00 22.65 C +ATOM 1033 CD1 PHE A 138 2.538 39.114 22.458 1.00 20.19 C +ATOM 1034 CD2 PHE A 138 3.626 38.326 20.481 1.00 22.75 C +ATOM 1035 CE1 PHE A 138 1.566 39.746 21.672 1.00 20.14 C +ATOM 1036 CE2 PHE A 138 2.661 38.960 19.693 1.00 18.78 C +ATOM 1037 CZ PHE A 138 1.624 39.658 20.306 1.00 18.64 C +ATOM 1038 N PHE A 139 4.418 34.995 21.238 1.00 24.32 N +ATOM 1039 CA PHE A 139 3.966 34.206 20.091 1.00 25.35 C +ATOM 1040 C PHE A 139 3.302 32.873 20.431 1.00 26.07 C +ATOM 1041 O PHE A 139 2.369 32.435 19.751 1.00 26.11 O +ATOM 1042 CB PHE A 139 5.084 34.060 19.068 1.00 25.90 C +ATOM 1043 CG PHE A 139 5.393 35.342 18.370 1.00 27.31 C +ATOM 1044 CD1 PHE A 139 4.535 35.827 17.393 1.00 27.14 C +ATOM 1045 CD2 PHE A 139 6.515 36.088 18.718 1.00 26.77 C +ATOM 1046 CE1 PHE A 139 4.796 37.021 16.763 1.00 26.81 C +ATOM 1047 CE2 PHE A 139 6.786 37.279 18.088 1.00 27.38 C +ATOM 1048 CZ PHE A 139 5.915 37.750 17.096 1.00 27.03 C +ATOM 1049 N GLU A 140 3.747 32.247 21.508 1.00 27.11 N +ATOM 1050 CA GLU A 140 3.095 31.047 22.009 1.00 28.38 C +ATOM 1051 C GLU A 140 1.679 31.261 22.518 1.00 27.76 C +ATOM 1052 O GLU A 140 0.889 30.341 22.460 1.00 28.49 O +ATOM 1053 CB GLU A 140 3.937 30.396 23.110 1.00 28.39 C +ATOM 1054 CG GLU A 140 5.150 29.725 22.513 1.00 32.77 C +ATOM 1055 CD GLU A 140 5.926 28.953 23.534 1.00 35.86 C +ATOM 1056 OE1 GLU A 140 5.978 29.397 24.707 1.00 36.53 O +ATOM 1057 OE2 GLU A 140 6.491 27.914 23.149 1.00 38.06 O +ATOM 1058 N GLN A 141 1.358 32.463 22.996 1.00 27.27 N +ATOM 1059 CA GLN A 141 0.098 32.706 23.718 1.00 26.49 C +ATOM 1060 C GLN A 141 -0.891 33.712 23.103 1.00 26.43 C +ATOM 1061 O GLN A 141 -2.081 33.621 23.367 1.00 26.26 O +ATOM 1062 CB GLN A 141 0.390 33.129 25.170 1.00 26.70 C +ATOM 1063 CG GLN A 141 1.054 32.012 26.000 1.00 25.87 C +ATOM 1064 CD GLN A 141 0.143 30.811 26.137 1.00 27.04 C +ATOM 1065 OE1 GLN A 141 -1.078 30.964 26.127 1.00 26.18 O +ATOM 1066 NE2 GLN A 141 0.725 29.604 26.246 1.00 24.08 N +ATOM 1067 N TYR A 142 -0.431 34.650 22.283 1.00 25.24 N +ATOM 1068 CA TYR A 142 -1.324 35.723 21.835 1.00 25.93 C +ATOM 1069 C TYR A 142 -2.589 35.291 21.046 1.00 26.85 C +ATOM 1070 O TYR A 142 -3.600 36.023 21.036 1.00 25.86 O +ATOM 1071 CB TYR A 142 -0.550 36.851 21.122 1.00 24.57 C +ATOM 1072 CG TYR A 142 -0.237 36.657 19.645 1.00 24.88 C +ATOM 1073 CD1 TYR A 142 -0.614 37.636 18.697 1.00 23.74 C +ATOM 1074 CD2 TYR A 142 0.484 35.536 19.189 1.00 23.36 C +ATOM 1075 CE1 TYR A 142 -0.311 37.485 17.323 1.00 24.35 C +ATOM 1076 CE2 TYR A 142 0.795 35.381 17.840 1.00 23.20 C +ATOM 1077 CZ TYR A 142 0.408 36.350 16.908 1.00 24.71 C +ATOM 1078 OH TYR A 142 0.726 36.189 15.570 1.00 23.16 O +ATOM 1079 N LYS A 143 -2.538 34.106 20.425 1.00 27.36 N +ATOM 1080 CA LYS A 143 -3.656 33.620 19.616 1.00 28.59 C +ATOM 1081 C LYS A 143 -4.517 32.628 20.383 1.00 28.24 C +ATOM 1082 O LYS A 143 -5.450 32.069 19.814 1.00 28.26 O +ATOM 1083 CB LYS A 143 -3.179 32.956 18.314 1.00 28.24 C +ATOM 1084 CG LYS A 143 -2.845 33.904 17.177 1.00 30.18 C +ATOM 1085 CD LYS A 143 -2.035 33.123 16.136 1.00 31.30 C +ATOM 1086 CE LYS A 143 -2.057 33.788 14.782 1.00 32.46 C +ATOM 1087 NZ LYS A 143 -1.094 33.108 13.850 1.00 31.69 N +ATOM 1088 N ALA A 144 -4.214 32.446 21.666 1.00 28.11 N +ATOM 1089 CA ALA A 144 -4.911 31.489 22.514 1.00 28.53 C +ATOM 1090 C ALA A 144 -6.436 31.578 22.439 1.00 29.33 C +ATOM 1091 O ALA A 144 -7.109 30.576 22.625 1.00 29.02 O +ATOM 1092 CB ALA A 144 -4.446 31.610 23.979 1.00 27.54 C +ATOM 1093 N LEU A 145 -6.986 32.755 22.160 1.00 30.11 N +ATOM 1094 CA LEU A 145 -8.442 32.926 22.243 1.00 31.34 C +ATOM 1095 C LEU A 145 -9.115 33.091 20.884 1.00 33.19 C +ATOM 1096 O LEU A 145 -10.278 33.527 20.799 1.00 34.02 O +ATOM 1097 CB LEU A 145 -8.836 34.068 23.184 1.00 30.04 C +ATOM 1098 CG LEU A 145 -8.451 33.803 24.646 1.00 29.77 C +ATOM 1099 CD1 LEU A 145 -8.766 35.020 25.539 1.00 27.97 C +ATOM 1100 CD2 LEU A 145 -9.158 32.558 25.178 1.00 28.92 C +ATOM 1101 N GLU A 146 -8.404 32.722 19.826 1.00 34.54 N +ATOM 1102 CA GLU A 146 -9.007 32.685 18.497 1.00 36.61 C +ATOM 1103 C GLU A 146 -9.127 31.241 18.018 1.00 36.98 C +ATOM 1104 O GLU A 146 -8.131 30.520 17.940 1.00 37.28 O +ATOM 1105 CB GLU A 146 -8.198 33.548 17.528 1.00 36.66 C +ATOM 1106 CG GLU A 146 -8.473 35.038 17.752 1.00 39.16 C +ATOM 1107 CD GLU A 146 -7.212 35.867 17.769 1.00 41.76 C +ATOM 1108 OE1 GLU A 146 -6.523 35.925 16.724 1.00 46.57 O +ATOM 1109 OE2 GLU A 146 -6.907 36.480 18.809 1.00 41.40 O +ATOM 1110 N LYS A 147 -10.355 30.810 17.733 1.00 38.45 N +ATOM 1111 CA LYS A 147 -10.597 29.436 17.247 1.00 39.30 C +ATOM 1112 C LYS A 147 -9.881 29.202 15.918 1.00 39.80 C +ATOM 1113 O LYS A 147 -9.942 30.031 15.004 1.00 39.70 O +ATOM 1114 CB LYS A 147 -12.107 29.141 17.099 1.00 39.10 C +ATOM 1115 N GLY A 148 -9.196 28.069 15.813 1.00 40.78 N +ATOM 1116 CA GLY A 148 -8.523 27.724 14.574 1.00 41.89 C +ATOM 1117 C GLY A 148 -7.129 28.302 14.423 1.00 42.81 C +ATOM 1118 O GLY A 148 -6.505 28.152 13.366 1.00 43.25 O +ATOM 1119 N LYS A 149 -6.631 28.970 15.467 1.00 42.74 N +ATOM 1120 CA LYS A 149 -5.309 29.594 15.395 1.00 42.54 C +ATOM 1121 C LYS A 149 -4.401 29.040 16.468 1.00 42.14 C +ATOM 1122 O LYS A 149 -4.838 28.797 17.587 1.00 42.29 O +ATOM 1123 CB LYS A 149 -5.433 31.099 15.551 1.00 42.68 C +ATOM 1124 CG LYS A 149 -6.172 31.762 14.419 1.00 43.87 C +ATOM 1125 CD LYS A 149 -6.153 33.241 14.672 1.00 47.65 C +ATOM 1126 CE LYS A 149 -6.746 34.013 13.534 1.00 49.81 C +ATOM 1127 NZ LYS A 149 -6.712 35.448 13.904 1.00 50.78 N +ATOM 1128 N TRP A 150 -3.132 28.836 16.131 1.00 41.69 N +ATOM 1129 CA TRP A 150 -2.195 28.252 17.077 1.00 41.16 C +ATOM 1130 C TRP A 150 -0.741 28.515 16.617 1.00 40.09 C +ATOM 1131 O TRP A 150 -0.498 28.906 15.467 1.00 39.90 O +ATOM 1132 CB TRP A 150 -2.482 26.751 17.256 1.00 42.09 C +ATOM 1133 CG TRP A 150 -2.424 25.994 15.941 1.00 44.48 C +ATOM 1134 CD1 TRP A 150 -3.473 25.731 15.085 1.00 46.23 C +ATOM 1135 CD2 TRP A 150 -1.253 25.441 15.319 1.00 47.04 C +ATOM 1136 NE1 TRP A 150 -3.018 25.043 13.976 1.00 47.57 N +ATOM 1137 CE2 TRP A 150 -1.664 24.847 14.098 1.00 48.31 C +ATOM 1138 CE3 TRP A 150 0.104 25.389 15.673 1.00 47.74 C +ATOM 1139 CZ2 TRP A 150 -0.759 24.213 13.228 1.00 49.44 C +ATOM 1140 CZ3 TRP A 150 1.004 24.752 14.797 1.00 48.88 C +ATOM 1141 CH2 TRP A 150 0.565 24.178 13.597 1.00 48.25 C +ATOM 1142 N VAL A 151 0.209 28.336 17.527 1.00 38.25 N +ATOM 1143 CA VAL A 151 1.612 28.584 17.228 1.00 37.22 C +ATOM 1144 C VAL A 151 2.497 27.650 18.003 1.00 37.01 C +ATOM 1145 O VAL A 151 2.385 27.567 19.224 1.00 37.18 O +ATOM 1146 CB VAL A 151 2.064 29.984 17.683 1.00 36.92 C +ATOM 1147 CG1 VAL A 151 3.609 30.090 17.614 1.00 36.17 C +ATOM 1148 CG2 VAL A 151 1.374 31.052 16.887 1.00 37.01 C +ATOM 1149 N LYS A 152 3.411 26.983 17.306 1.00 37.00 N +ATOM 1150 CA LYS A 152 4.498 26.276 17.985 1.00 37.07 C +ATOM 1151 C LYS A 152 5.842 26.914 17.600 1.00 36.86 C +ATOM 1152 O LYS A 152 6.130 27.120 16.424 1.00 36.56 O +ATOM 1153 CB LYS A 152 4.462 24.764 17.671 1.00 37.12 C +ATOM 1154 N VAL A 153 6.626 27.265 18.610 1.00 37.55 N +ATOM 1155 CA VAL A 153 7.952 27.825 18.420 1.00 38.67 C +ATOM 1156 C VAL A 153 8.974 26.699 18.221 1.00 39.79 C +ATOM 1157 O VAL A 153 9.112 25.831 19.090 1.00 40.45 O +ATOM 1158 CB VAL A 153 8.383 28.679 19.647 1.00 38.52 C +ATOM 1159 CG1 VAL A 153 9.857 29.052 19.544 1.00 38.07 C +ATOM 1160 CG2 VAL A 153 7.497 29.925 19.786 1.00 37.74 C +ATOM 1161 N GLU A 154 9.687 26.708 17.090 1.00 40.04 N +ATOM 1162 CA GLU A 154 10.734 25.724 16.843 1.00 40.39 C +ATOM 1163 C GLU A 154 12.069 26.146 17.482 1.00 39.58 C +ATOM 1164 O GLU A 154 12.725 25.346 18.138 1.00 39.63 O +ATOM 1165 CB GLU A 154 10.906 25.461 15.339 1.00 40.95 C +ATOM 1166 CG GLU A 154 9.594 25.360 14.525 1.00 44.59 C +ATOM 1167 CD GLU A 154 8.715 24.132 14.863 1.00 51.27 C +ATOM 1168 OE1 GLU A 154 9.167 23.234 15.624 1.00 52.36 O +ATOM 1169 OE2 GLU A 154 7.557 24.071 14.356 1.00 52.58 O +ATOM 1170 N GLY A 155 12.483 27.394 17.293 1.00 38.48 N +ATOM 1171 CA GLY A 155 13.721 27.866 17.929 1.00 37.24 C +ATOM 1172 C GLY A 155 14.311 29.122 17.304 1.00 36.18 C +ATOM 1173 O GLY A 155 13.750 29.666 16.353 1.00 36.76 O +ATOM 1174 N TRP A 156 15.439 29.571 17.847 1.00 34.89 N +ATOM 1175 CA TRP A 156 16.155 30.742 17.367 1.00 34.38 C +ATOM 1176 C TRP A 156 17.174 30.356 16.302 1.00 34.36 C +ATOM 1177 O TRP A 156 17.674 29.239 16.305 1.00 35.16 O +ATOM 1178 CB TRP A 156 16.906 31.397 18.520 1.00 33.47 C +ATOM 1179 CG TRP A 156 16.018 31.843 19.632 1.00 33.27 C +ATOM 1180 CD1 TRP A 156 15.803 31.203 20.822 1.00 33.92 C +ATOM 1181 CD2 TRP A 156 15.201 33.031 19.662 1.00 30.60 C +ATOM 1182 NE1 TRP A 156 14.910 31.924 21.596 1.00 32.30 N +ATOM 1183 CE2 TRP A 156 14.523 33.044 20.909 1.00 31.40 C +ATOM 1184 CE3 TRP A 156 14.973 34.070 18.760 1.00 31.26 C +ATOM 1185 CZ2 TRP A 156 13.630 34.062 21.273 1.00 30.75 C +ATOM 1186 CZ3 TRP A 156 14.095 35.104 19.135 1.00 32.01 C +ATOM 1187 CH2 TRP A 156 13.444 35.090 20.380 1.00 29.67 C +ATOM 1188 N ASP A 157 17.469 31.272 15.386 1.00 33.86 N +ATOM 1189 CA ASP A 157 18.577 31.106 14.437 1.00 32.34 C +ATOM 1190 C ASP A 157 19.263 32.457 14.275 1.00 31.51 C +ATOM 1191 O ASP A 157 18.729 33.478 14.724 1.00 31.36 O +ATOM 1192 CB ASP A 157 18.063 30.581 13.096 1.00 32.87 C +ATOM 1193 CG ASP A 157 19.050 29.623 12.430 1.00 33.29 C +ATOM 1194 OD1 ASP A 157 20.267 29.756 12.646 1.00 34.65 O +ATOM 1195 OD2 ASP A 157 18.612 28.741 11.682 1.00 34.01 O +ATOM 1196 N GLY A 158 20.444 32.474 13.656 1.00 29.77 N +ATOM 1197 CA GLY A 158 21.324 33.641 13.683 1.00 27.83 C +ATOM 1198 C GLY A 158 21.263 34.514 12.449 1.00 27.09 C +ATOM 1199 O GLY A 158 20.326 34.406 11.659 1.00 26.51 O +ATOM 1200 N ILE A 159 22.272 35.374 12.288 1.00 26.02 N +ATOM 1201 CA ILE A 159 22.293 36.402 11.250 1.00 26.35 C +ATOM 1202 C ILE A 159 22.280 35.847 9.827 1.00 26.41 C +ATOM 1203 O ILE A 159 21.581 36.376 8.946 1.00 25.21 O +ATOM 1204 CB ILE A 159 23.504 37.366 11.418 1.00 26.70 C +ATOM 1205 CG1 ILE A 159 23.361 38.233 12.685 1.00 28.08 C +ATOM 1206 CG2 ILE A 159 23.650 38.301 10.246 1.00 26.01 C +ATOM 1207 CD1 ILE A 159 24.668 39.003 13.012 1.00 28.81 C +ATOM 1208 N ASP A 160 23.038 34.772 9.597 1.00 26.15 N +ATOM 1209 CA ASP A 160 23.112 34.177 8.249 1.00 25.96 C +ATOM 1210 C ASP A 160 21.756 33.642 7.817 1.00 24.88 C +ATOM 1211 O ASP A 160 21.374 33.777 6.665 1.00 24.73 O +ATOM 1212 CB ASP A 160 24.116 33.010 8.205 1.00 26.67 C +ATOM 1213 CG ASP A 160 25.541 33.433 8.520 1.00 29.50 C +ATOM 1214 OD1 ASP A 160 25.934 34.574 8.239 1.00 30.48 O +ATOM 1215 OD2 ASP A 160 26.293 32.584 9.050 1.00 35.45 O +ATOM 1216 N ALA A 161 21.032 32.999 8.728 1.00 23.99 N +ATOM 1217 CA ALA A 161 19.680 32.532 8.392 1.00 23.50 C +ATOM 1218 C ALA A 161 18.751 33.702 8.082 1.00 23.21 C +ATOM 1219 O ALA A 161 17.935 33.606 7.165 1.00 24.21 O +ATOM 1220 CB ALA A 161 19.115 31.701 9.495 1.00 23.26 C +ATOM 1221 N ALA A 162 18.894 34.805 8.824 1.00 23.21 N +ATOM 1222 CA ALA A 162 18.103 36.027 8.571 1.00 23.79 C +ATOM 1223 C ALA A 162 18.362 36.572 7.170 1.00 23.81 C +ATOM 1224 O ALA A 162 17.440 36.955 6.439 1.00 23.83 O +ATOM 1225 CB ALA A 162 18.394 37.118 9.643 1.00 22.09 C +ATOM 1226 N HIS A 163 19.642 36.604 6.796 1.00 24.63 N +ATOM 1227 CA HIS A 163 20.029 37.073 5.475 1.00 24.48 C +ATOM 1228 C HIS A 163 19.483 36.211 4.326 1.00 24.40 C +ATOM 1229 O HIS A 163 19.062 36.754 3.319 1.00 24.93 O +ATOM 1230 CB HIS A 163 21.542 37.247 5.411 1.00 24.71 C +ATOM 1231 CG HIS A 163 22.027 38.433 6.186 1.00 24.48 C +ATOM 1232 ND1 HIS A 163 23.346 38.602 6.556 1.00 25.05 N +ATOM 1233 CD2 HIS A 163 21.361 39.517 6.658 1.00 24.82 C +ATOM 1234 CE1 HIS A 163 23.478 39.748 7.207 1.00 26.44 C +ATOM 1235 NE2 HIS A 163 22.286 40.321 7.286 1.00 25.55 N +ATOM 1236 N LYS A 164 19.483 34.885 4.485 1.00 24.88 N +ATOM 1237 CA LYS A 164 18.856 33.977 3.518 1.00 26.27 C +ATOM 1238 C LYS A 164 17.384 34.322 3.344 1.00 25.61 C +ATOM 1239 O LYS A 164 16.892 34.453 2.231 1.00 25.21 O +ATOM 1240 CB LYS A 164 18.864 32.524 4.009 1.00 25.32 C +ATOM 1241 CG LYS A 164 20.048 31.657 3.721 1.00 30.29 C +ATOM 1242 CD LYS A 164 19.613 30.121 3.720 1.00 34.26 C +ATOM 1243 CE LYS A 164 18.052 29.873 3.503 1.00 36.52 C +ATOM 1244 NZ LYS A 164 17.403 29.714 2.102 1.00 34.41 N +ATOM 1245 N GLU A 165 16.667 34.392 4.472 1.00 25.78 N +ATOM 1246 CA GLU A 165 15.244 34.755 4.441 1.00 25.93 C +ATOM 1247 C GLU A 165 15.002 36.070 3.666 1.00 25.03 C +ATOM 1248 O GLU A 165 14.080 36.172 2.864 1.00 25.31 O +ATOM 1249 CB GLU A 165 14.664 34.826 5.886 1.00 26.24 C +ATOM 1250 CG GLU A 165 13.251 35.378 5.967 1.00 28.43 C +ATOM 1251 CD GLU A 165 12.136 34.349 5.679 1.00 34.26 C +ATOM 1252 OE1 GLU A 165 12.441 33.135 5.549 1.00 30.46 O +ATOM 1253 OE2 GLU A 165 10.938 34.777 5.629 1.00 38.23 O +ATOM 1254 N ILE A 166 15.831 37.076 3.918 1.00 25.30 N +ATOM 1255 CA ILE A 166 15.736 38.343 3.199 1.00 25.03 C +ATOM 1256 C ILE A 166 16.037 38.168 1.671 1.00 26.31 C +ATOM 1257 O ILE A 166 15.225 38.577 0.837 1.00 25.19 O +ATOM 1258 CB ILE A 166 16.663 39.415 3.819 1.00 24.79 C +ATOM 1259 CG1 ILE A 166 16.224 39.786 5.264 1.00 23.32 C +ATOM 1260 CG2 ILE A 166 16.705 40.658 2.942 1.00 23.43 C +ATOM 1261 CD1 ILE A 166 17.231 40.715 6.023 1.00 17.43 C +ATOM 1262 N THR A 167 17.178 37.556 1.314 1.00 26.73 N +ATOM 1263 CA THR A 167 17.499 37.327 -0.131 1.00 27.90 C +ATOM 1264 C THR A 167 16.388 36.528 -0.853 1.00 27.76 C +ATOM 1265 O THR A 167 15.948 36.919 -1.928 1.00 27.97 O +ATOM 1266 CB THR A 167 18.896 36.655 -0.343 1.00 27.77 C +ATOM 1267 OG1 THR A 167 19.912 37.462 0.265 1.00 29.19 O +ATOM 1268 CG2 THR A 167 19.220 36.514 -1.852 1.00 28.06 C +ATOM 1269 N ASP A 168 15.910 35.440 -0.241 1.00 28.23 N +ATOM 1270 CA ASP A 168 14.773 34.697 -0.801 1.00 29.21 C +ATOM 1271 C ASP A 168 13.567 35.601 -1.013 1.00 29.51 C +ATOM 1272 O ASP A 168 12.931 35.580 -2.066 1.00 29.99 O +ATOM 1273 CB ASP A 168 14.390 33.492 0.087 1.00 29.78 C +ATOM 1274 CG ASP A 168 15.502 32.434 0.167 1.00 30.95 C +ATOM 1275 OD1 ASP A 168 16.467 32.528 -0.605 1.00 30.65 O +ATOM 1276 OD2 ASP A 168 15.430 31.526 1.015 1.00 33.38 O +ATOM 1277 N GLY A 169 13.244 36.407 -0.004 1.00 29.89 N +ATOM 1278 CA GLY A 169 12.060 37.272 -0.081 1.00 29.50 C +ATOM 1279 C GLY A 169 12.136 38.287 -1.199 1.00 29.28 C +ATOM 1280 O GLY A 169 11.170 38.520 -1.900 1.00 27.96 O +ATOM 1281 N VAL A 170 13.285 38.927 -1.335 1.00 29.71 N +ATOM 1282 CA VAL A 170 13.504 39.857 -2.440 1.00 31.10 C +ATOM 1283 C VAL A 170 13.337 39.173 -3.832 1.00 33.09 C +ATOM 1284 O VAL A 170 12.599 39.672 -4.699 1.00 33.41 O +ATOM 1285 CB VAL A 170 14.887 40.574 -2.309 1.00 30.44 C +ATOM 1286 CG1 VAL A 170 15.188 41.389 -3.551 1.00 29.32 C +ATOM 1287 CG2 VAL A 170 14.898 41.459 -1.071 1.00 29.13 C +ATOM 1288 N ALA A 171 14.016 38.036 -4.018 1.00 34.61 N +ATOM 1289 CA ALA A 171 13.922 37.243 -5.237 1.00 36.15 C +ATOM 1290 C ALA A 171 12.473 36.854 -5.526 1.00 37.93 C +ATOM 1291 O ALA A 171 11.950 37.182 -6.592 1.00 38.85 O +ATOM 1292 CB ALA A 171 14.792 35.993 -5.116 1.00 35.84 C +ATOM 1293 N ASN A 172 11.819 36.168 -4.583 1.00 38.94 N +ATOM 1294 CA ASN A 172 10.408 35.776 -4.743 1.00 40.34 C +ATOM 1295 C ASN A 172 9.461 36.914 -5.139 1.00 40.57 C +ATOM 1296 O ASN A 172 8.516 36.702 -5.886 1.00 40.25 O +ATOM 1297 CB ASN A 172 9.869 35.131 -3.470 1.00 40.63 C +ATOM 1298 CG ASN A 172 10.583 33.848 -3.112 1.00 44.22 C +ATOM 1299 OD1 ASN A 172 11.398 33.318 -3.886 1.00 46.04 O +ATOM 1300 ND2 ASN A 172 10.284 33.332 -1.914 1.00 48.20 N +ATOM 1301 N PHE A 173 9.695 38.113 -4.617 1.00 41.30 N +ATOM 1302 CA PHE A 173 8.810 39.231 -4.915 1.00 42.45 C +ATOM 1303 C PHE A 173 8.895 39.652 -6.391 1.00 44.05 C +ATOM 1304 O PHE A 173 7.898 40.045 -6.998 1.00 43.32 O +ATOM 1305 CB PHE A 173 9.118 40.424 -4.012 1.00 41.78 C +ATOM 1306 CG PHE A 173 8.245 41.622 -4.272 1.00 39.79 C +ATOM 1307 CD1 PHE A 173 6.955 41.682 -3.765 1.00 39.49 C +ATOM 1308 CD2 PHE A 173 8.711 42.689 -5.021 1.00 37.99 C +ATOM 1309 CE1 PHE A 173 6.150 42.795 -4.005 1.00 38.53 C +ATOM 1310 CE2 PHE A 173 7.911 43.802 -5.262 1.00 36.13 C +ATOM 1311 CZ PHE A 173 6.631 43.850 -4.757 1.00 37.09 C +ATOM 1312 N LYS A 174 10.098 39.581 -6.955 1.00 46.01 N +ATOM 1313 CA LYS A 174 10.321 39.983 -8.344 1.00 48.08 C +ATOM 1314 C LYS A 174 9.802 38.906 -9.300 1.00 49.84 C +ATOM 1315 O LYS A 174 9.753 39.095 -10.511 1.00 50.31 O +ATOM 1316 CB LYS A 174 11.802 40.337 -8.564 1.00 47.73 C +ATOM 1317 CG LYS A 174 12.190 41.554 -7.729 1.00 46.64 C +ATOM 1318 CD LYS A 174 13.657 41.609 -7.418 1.00 45.19 C +ATOM 1319 CE LYS A 174 14.379 42.456 -8.444 1.00 45.69 C +ATOM 1320 NZ LYS A 174 15.857 42.279 -8.351 1.00 44.08 N +ATOM 1321 N LYS A 175 9.382 37.788 -8.715 1.00 52.11 N +ATOM 1322 CA LYS A 175 8.602 36.759 -9.396 1.00 54.14 C +ATOM 1323 C LYS A 175 9.423 35.473 -9.415 1.00 54.68 C +ATOM 1324 O LYS A 175 9.136 34.467 -8.751 1.00 55.07 O +ATOM 1325 CB LYS A 175 8.214 37.214 -10.809 1.00 54.60 C +ATOM 1326 CG LYS A 175 6.957 36.545 -11.369 1.00 57.59 C +ATOM 1327 CD LYS A 175 6.501 37.199 -12.700 1.00 61.87 C +ATOM 1328 CE LYS A 175 7.706 37.673 -13.531 1.00 63.51 C +ATOM 1329 NZ LYS A 175 8.861 36.709 -13.496 1.00 63.20 N +ATOM 1330 OXT LYS A 175 10.451 35.432 -10.086 1.00 55.71 O +TER 1331 LYS A 175 +HETATM 1332 K K A 176 24.990 43.276 0.005 0.50 24.45 K +HETATM 1333 NA NA A 177 1.633 34.181 11.897 1.00 26.73 NA +HETATM 1334 NA NA A 178 6.489 35.143 8.444 1.00 30.89 NA +HETATM 1335 P1 POP A 179 1.233 37.542 11.212 1.00 32.68 P +HETATM 1336 O1 POP A 179 1.910 38.831 11.612 1.00 32.62 O +HETATM 1337 O2 POP A 179 1.288 37.475 9.712 1.00 33.46 O +HETATM 1338 O3 POP A 179 1.948 36.362 11.841 1.00 30.47 O +HETATM 1339 O POP A 179 -0.339 37.641 11.573 1.00 33.48 O +HETATM 1340 P2 POP A 179 -1.193 36.552 12.370 1.00 36.05 P +HETATM 1341 O4 POP A 179 -2.611 36.792 11.954 1.00 33.39 O +HETATM 1342 O5 POP A 179 -1.079 36.873 13.870 1.00 33.69 O +HETATM 1343 O6 POP A 179 -0.735 35.128 12.124 1.00 33.11 O +HETATM 1344 O1 PG4 A 180 25.225 36.156 6.596 1.00 42.63 O +HETATM 1345 C1 PG4 A 180 25.070 35.591 5.302 1.00 44.20 C +HETATM 1346 C2 PG4 A 180 25.728 36.597 4.386 1.00 46.03 C +HETATM 1347 O2 PG4 A 180 24.774 36.857 3.380 1.00 48.37 O +HETATM 1348 C3 PG4 A 180 25.201 37.981 2.614 1.00 47.94 C +HETATM 1349 C4 PG4 A 180 25.268 39.174 3.548 1.00 46.48 C +HETATM 1350 O3 PG4 A 180 26.617 39.507 3.811 1.00 45.59 O +HETATM 1351 C5 PG4 A 180 26.819 40.888 3.597 1.00 45.33 C +HETATM 1352 C6 PG4 A 180 28.266 41.161 3.954 1.00 47.26 C +HETATM 1353 O4 PG4 A 180 28.982 41.378 2.738 1.00 48.16 O +HETATM 1354 C7 PG4 A 180 30.163 40.616 2.604 1.00 47.41 C +HETATM 1355 C8 PG4 A 180 31.331 41.437 3.117 1.00 51.14 C +HETATM 1356 O5 PG4 A 180 32.081 40.607 4.011 1.00 53.41 O +HETATM 1357 C1 PEG A 181 13.856 28.176 23.722 1.00 59.47 C +HETATM 1358 O1 PEG A 181 14.416 29.487 23.735 1.00 59.79 O +HETATM 1359 C2 PEG A 181 13.605 27.741 22.291 1.00 59.20 C +HETATM 1360 O2 PEG A 181 12.908 26.499 22.379 1.00 59.79 O +HETATM 1361 C3 PEG A 181 11.848 26.393 21.440 1.00 59.65 C +HETATM 1362 C4 PEG A 181 10.883 25.309 21.906 1.00 59.90 C +HETATM 1363 O4 PEG A 181 10.045 25.835 22.942 1.00 58.85 O +HETATM 1364 C1 PEG A 182 19.721 56.811 7.363 1.00 56.17 C +HETATM 1365 O1 PEG A 182 18.409 56.724 7.966 1.00 55.97 O +HETATM 1366 C2 PEG A 182 20.835 56.288 8.271 1.00 54.49 C +HETATM 1367 O2 PEG A 182 21.824 57.291 8.516 1.00 56.31 O +HETATM 1368 C3 PEG A 182 23.176 56.838 8.332 1.00 57.82 C +HETATM 1369 C4 PEG A 182 23.815 57.479 7.094 1.00 58.58 C +HETATM 1370 O4 PEG A 182 24.621 56.536 6.357 1.00 59.04 O +HETATM 1371 O HOH A 183 -6.268 35.297 21.123 1.00 22.39 O +HETATM 1372 O HOH A 184 18.291 50.223 3.964 1.00 24.68 O +HETATM 1373 O HOH A 185 22.029 42.728 8.623 1.00 20.47 O +HETATM 1374 O HOH A 186 15.767 55.114 9.164 1.00 20.81 O +HETATM 1375 O HOH A 187 0.754 45.724 20.847 1.00 21.83 O +HETATM 1376 O HOH A 188 11.338 47.709 21.125 1.00 19.21 O +HETATM 1377 O HOH A 189 19.695 33.152 21.711 1.00 38.29 O +HETATM 1378 O HOH A 190 10.491 50.293 22.101 1.00 18.65 O +HETATM 1379 O HOH A 191 4.344 42.176 9.606 1.00 23.68 O +HETATM 1380 O HOH A 192 22.154 49.578 16.234 1.00 24.18 O +HETATM 1381 O HOH A 193 19.540 33.045 0.367 0.50 15.02 O +HETATM 1382 O HOH A 194 -0.281 31.958 19.977 1.00 27.04 O +HETATM 1383 O HOH A 195 0.714 43.186 11.724 1.00 31.86 O +HETATM 1384 O HOH A 196 3.567 51.947 22.586 1.00 23.51 O +HETATM 1385 O HOH A 197 -1.180 48.644 17.742 1.00 15.53 O +HETATM 1386 O HOH A 198 1.948 54.836 16.377 1.00 21.93 O +HETATM 1387 O HOH A 199 2.509 44.733 28.229 1.00 21.51 O +HETATM 1388 O HOH A 200 2.391 38.378 14.597 1.00 23.11 O +HETATM 1389 O HOH A 201 1.535 33.854 14.371 1.00 27.83 O +HETATM 1390 O HOH A 202 -6.330 29.284 19.591 1.00 32.67 O +HETATM 1391 O HOH A 203 -2.980 54.585 7.752 1.00 25.04 O +HETATM 1392 O HOH A 204 -1.529 52.313 21.859 1.00 28.95 O +HETATM 1393 O HOH A 205 -4.219 37.228 18.172 1.00 29.05 O +HETATM 1394 O HOH A 206 -9.725 38.390 17.936 1.00 25.82 O +HETATM 1395 O HOH A 207 -0.251 50.231 15.527 1.00 41.88 O +HETATM 1396 O HOH A 208 -7.548 43.260 22.219 1.00 19.57 O +HETATM 1397 O HOH A 209 24.427 35.212 14.096 1.00 31.41 O +HETATM 1398 O HOH A 210 17.913 38.657 31.156 1.00 36.76 O +HETATM 1399 O HOH A 211 23.606 42.865 12.451 1.00 25.35 O +HETATM 1400 O HOH A 212 -10.993 36.660 20.173 1.00 34.07 O +HETATM 1401 O HOH A 213 12.726 35.081 31.604 1.00 41.53 O +HETATM 1402 O HOH A 214 11.555 34.813 2.535 1.00 32.40 O +HETATM 1403 O HOH A 215 26.985 45.074 13.907 1.00 33.93 O +HETATM 1404 O HOH A 216 22.305 31.774 11.176 1.00 27.99 O +HETATM 1405 O HOH A 217 -5.311 51.156 18.105 1.00 23.06 O +HETATM 1406 O HOH A 218 4.813 38.197 26.560 1.00 30.39 O +HETATM 1407 O HOH A 219 16.429 31.381 6.556 1.00 31.04 O +HETATM 1408 O HOH A 220 2.094 31.244 8.621 1.00 39.67 O +HETATM 1409 O HOH A 221 3.282 37.464 7.811 1.00 36.79 O +HETATM 1410 O HOH A 222 12.081 42.928 -4.465 1.00 35.63 O +HETATM 1411 O HOH A 223 10.457 52.853 26.328 1.00 29.83 O +HETATM 1412 O HOH A 224 -10.834 37.817 15.537 1.00 32.13 O +HETATM 1413 O HOH A 225 11.844 46.500 23.826 1.00 35.48 O +HETATM 1414 O HOH A 226 4.136 40.856 6.472 1.00 40.41 O +HETATM 1415 O HOH A 227 27.046 47.404 15.617 1.00 32.79 O +HETATM 1416 O HOH A 228 27.357 54.793 8.601 1.00 45.22 O +HETATM 1417 O HOH A 229 23.653 47.745 22.742 1.00 50.33 O +HETATM 1418 O HOH A 230 13.464 46.940 -3.502 1.00 32.04 O +HETATM 1419 O HOH A 231 3.976 32.286 14.525 1.00 31.56 O +HETATM 1420 O HOH A 232 20.596 34.827 26.319 1.00 49.91 O +HETATM 1421 O HOH A 233 0.268 53.053 17.314 1.00 42.31 O +HETATM 1422 O HOH A 234 8.635 54.732 26.919 1.00 33.52 O +HETATM 1423 O HOH A 235 8.723 45.643 25.830 1.00 31.33 O +HETATM 1424 O HOH A 236 9.525 50.219 24.646 1.00 32.19 O +HETATM 1425 O HOH A 237 29.165 40.813 21.487 1.00 56.55 O +HETATM 1426 O HOH A 238 2.494 40.055 8.917 1.00 36.15 O +HETATM 1427 O HOH A 239 -0.777 34.809 9.090 1.00 37.11 O +HETATM 1428 O HOH A 240 23.455 48.536 9.084 1.00 28.44 O +HETATM 1429 O HOH A 241 24.600 49.610 11.229 1.00 23.81 O +HETATM 1430 O HOH A 242 21.015 49.121 7.957 1.00 22.66 O +HETATM 1431 O HOH A 243 24.242 43.201 9.915 1.00 27.87 O +HETATM 1432 O HOH A 244 26.271 42.655 13.711 1.00 28.13 O +HETATM 1433 O HOH A 245 5.960 36.600 6.289 1.00 41.50 O +HETATM 1434 O HOH A 246 18.246 32.111 23.785 1.00 56.31 O +HETATM 1435 O HOH A 247 7.627 32.876 7.134 1.00 33.79 O +HETATM 1436 O HOH A 248 1.165 51.316 -0.972 1.00 46.31 O +HETATM 1437 O HOH A 249 1.154 41.748 26.990 1.00 28.03 O +HETATM 1438 O HOH A 250 5.939 26.535 21.149 1.00 44.12 O +HETATM 1439 O HOH A 251 -5.540 43.055 28.186 1.00 26.47 O +HETATM 1440 O HOH A 252 11.949 30.493 27.231 1.00 52.78 O +HETATM 1441 O HOH A 253 13.331 24.495 13.440 1.00 52.00 O +HETATM 1442 O HOH A 254 -1.435 29.723 20.052 1.00 52.22 O +HETATM 1443 O HOH A 255 2.115 43.165 6.250 1.00 34.91 O +HETATM 1444 O HOH A 256 15.992 53.085 0.933 1.00 34.04 O +HETATM 1445 O HOH A 257 2.292 33.719 9.368 1.00 44.24 O +HETATM 1446 O HOH A 258 3.626 29.350 26.403 1.00 42.97 O +HETATM 1447 O HOH A 259 -3.063 50.429 19.160 1.00 33.64 O +HETATM 1448 O HOH A 260 -4.016 34.810 12.023 1.00 43.84 O +HETATM 1449 O HOH A 261 -7.025 43.005 7.425 1.00 50.38 O +HETATM 1450 O HOH A 262 20.664 37.966 29.449 1.00 39.40 O +HETATM 1451 O HOH A 263 8.219 36.489 7.242 1.00 45.22 O +HETATM 1452 O HOH A 264 7.603 30.314 26.808 1.00 49.95 O +HETATM 1453 O HOH A 265 27.192 38.462 19.035 1.00 38.71 O +HETATM 1454 O HOH A 266 -3.725 41.084 29.707 1.00 44.44 O +HETATM 1455 O HOH A 267 -3.184 38.130 9.900 1.00 31.98 O +HETATM 1456 O HOH A 268 -6.968 37.923 11.495 1.00 40.84 O +HETATM 1457 O HOH A 269 15.958 47.852 -2.923 1.00 44.94 O +HETATM 1458 O HOH A 270 13.106 37.129 -9.048 1.00 35.12 O +HETATM 1459 O HOH A 271 23.944 34.080 16.627 1.00 56.20 O +HETATM 1460 O HOH A 272 17.584 52.420 -1.888 1.00 38.11 O +HETATM 1461 O HOH A 273 5.521 45.450 -0.564 1.00 47.04 O +HETATM 1462 O HOH A 274 25.459 49.006 4.506 1.00 54.02 O +HETATM 1463 O HOH A 275 16.595 27.943 19.928 1.00 49.01 O +HETATM 1464 O HOH A 276 22.019 36.726 26.870 1.00 56.59 O +HETATM 1465 O HOH A 277 10.474 36.654 8.412 1.00 45.47 O +HETATM 1466 O HOH A 278 24.611 33.020 11.703 1.00 47.62 O +HETATM 1467 O HOH A 279 26.899 46.740 4.551 1.00 52.92 O +HETATM 1468 O HOH A 280 6.994 29.354 29.500 1.00 59.06 O +HETATM 1469 O HOH A 281 1.016 41.471 9.152 1.00 46.63 O +HETATM 1470 O HOH A 282 -3.738 28.411 20.723 1.00 58.68 O +HETATM 1471 O HOH A 283 14.325 31.639 5.778 1.00 49.26 O +HETATM 1472 O HOH A 284 27.777 37.727 7.983 1.00 49.01 O +HETATM 1473 O HOH A 285 11.301 44.913 29.125 1.00 47.44 O +HETATM 1474 O HOH A 286 -3.722 51.289 27.893 1.00 28.88 O +HETATM 1475 O HOH A 287 5.173 46.827 -3.289 1.00 59.99 O +HETATM 1476 O HOH A 288 -9.268 38.914 11.481 1.00 39.62 O +HETATM 1477 O HOH A 289 9.346 31.934 27.060 1.00 45.27 O +HETATM 1478 O HOH A 290 24.327 46.350 8.439 1.00 39.23 O +HETATM 1479 O HOH A 291 17.766 26.234 14.240 1.00 58.80 O +HETATM 1480 O HOH A 292 14.667 53.897 27.017 1.00 44.45 O +HETATM 1481 O HOH A 293 13.540 30.919 2.872 1.00 48.68 O +HETATM 1482 O HOH A 294 13.812 54.578 29.178 1.00 37.62 O +CONECT 70 1332 +CONECT 75 1332 +CONECT 94 1332 +CONECT 535 1334 +CONECT 734 1333 +CONECT 767 1334 +CONECT 768 1333 +CONECT 772 1334 +CONECT 1332 70 75 94 +CONECT 1333 734 768 1338 1343 +CONECT 1333 1389 1445 +CONECT 1334 535 767 772 1433 +CONECT 1334 1435 1451 +CONECT 1335 1336 1337 1338 1339 +CONECT 1336 1335 +CONECT 1337 1335 +CONECT 1338 1333 1335 +CONECT 1339 1335 1340 +CONECT 1340 1339 1341 1342 1343 +CONECT 1341 1340 +CONECT 1342 1340 +CONECT 1343 1333 1340 +CONECT 1344 1345 +CONECT 1345 1344 1346 +CONECT 1346 1345 1347 +CONECT 1347 1346 1348 +CONECT 1348 1347 1349 +CONECT 1349 1348 1350 +CONECT 1350 1349 1351 +CONECT 1351 1350 1352 +CONECT 1352 1351 1353 +CONECT 1353 1352 1354 +CONECT 1354 1353 1355 +CONECT 1355 1354 1356 +CONECT 1356 1355 +CONECT 1357 1358 1359 +CONECT 1358 1357 +CONECT 1359 1357 1360 +CONECT 1360 1359 1361 +CONECT 1361 1360 1362 +CONECT 1362 1361 1363 +CONECT 1363 1362 +CONECT 1364 1365 1366 +CONECT 1365 1364 +CONECT 1366 1364 1367 +CONECT 1367 1366 1368 +CONECT 1368 1367 1369 +CONECT 1369 1368 1370 +CONECT 1370 1369 +CONECT 1389 1333 +CONECT 1433 1334 +CONECT 1435 1334 +CONECT 1445 1333 +CONECT 1451 1334 +MASTER 470 0 7 5 9 0 13 6 1481 1 54 16 +END diff --git a/biopandas/test_dir/4eiy_anisouchunk.pdb b/biopandas/test_dir/4eiy_anisouchunk.pdb new file mode 100644 index 0000000..4025911 --- /dev/null +++ b/biopandas/test_dir/4eiy_anisouchunk.pdb @@ -0,0 +1,10 @@ +HEADER MEMBRANE PROTEIN 06-APR-12 4EIY +ATOM 101 CG1 VAL A 12 -5.222 2.059 3.696 1.00 17.98 C +ANISOU 101 CG1 VAL A 12 2231 2335 2262 -42 326 285 C +ATOM 102 CG2 VAL A 12 -5.748 3.603 1.839 1.00 16.30 C +ANISOU 102 CG2 VAL A 12 2409 2061 1722 37 584 238 C +ATOM 103 N GLU A 13 -8.338 2.518 5.470 1.00 16.24 N +ANISOU 103 N GLU A 13 2362 2337 1469 -17 0 0 N +ATOM 104 CA GLU A 13 -8.773 1.934 6.759 1.00 15.34 C +ANISOU 104 CA GLU A 13 2354 2186 1285 -33 -18 -33 C +ATOM 105 C GLU A 13 -9.966 1.026 6.560 1.00 16.90 C diff --git a/biopandas/test_dir/AF-Q5VSL9-F1-model_v4.pdb b/biopandas/test_dir/AF-Q5VSL9-F1-model_v4.pdb new file mode 100644 index 0000000..812a959 --- /dev/null +++ b/biopandas/test_dir/AF-Q5VSL9-F1-model_v4.pdb @@ -0,0 +1,6832 @@ +HEADER 01-JUN-22 +TITLE ALPHAFOLD MONOMER V2.0 PREDICTION FOR STRIATIN-INTERACTING PROTEIN 1 +TITLE 2 (Q5VSL9) +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: STRIATIN-INTERACTING PROTEIN 1; +COMPND 3 CHAIN: A +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_TAXID: 9606 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH JOHN JUMPER, RICHARD EVANS, ALEXANDER PRITZEL, TIM GREEN, +REMARK 1 AUTH 2 MICHAEL FIGURNOV, OLAF RONNEBERGER, KATHRYN TUNYASUVUNAKOOL, +REMARK 1 AUTH 3 RUSS BATES, AUGUSTIN ZIDEK, ANNA POTAPENKO, ALEX BRIDGLAND, +REMARK 1 AUTH 4 CLEMENS MEYER, SIMON A A KOHL, ANDREW J BALLARD, +REMARK 1 AUTH 5 ANDREW COWIE, BERNARDINO ROMERA-PAREDES, STANISLAV NIKOLOV, +REMARK 1 AUTH 6 RISHUB JAIN, JONAS ADLER, TREVOR BACK, STIG PETERSEN, +REMARK 1 AUTH 7 DAVID REIMAN, ELLEN CLANCY, MICHAL ZIELINSKI, +REMARK 1 AUTH 8 MARTIN STEINEGGER, MICHALINA PACHOLSKA, TAMAS BERGHAMMER, +REMARK 1 AUTH 9 DAVID SILVER, ORIOL VINYALS, ANDREW W SENIOR, +REMARK 1 AUTH10 KORAY KAVUKCUOGLU, PUSHMEET KOHLI, DEMIS HASSABIS +REMARK 1 TITL HIGHLY ACCURATE PROTEIN STRUCTURE PREDICTION WITH ALPHAFOLD +REMARK 1 REF NATURE V. 596 583 2021 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 PMID 34265844 +REMARK 1 DOI 10.1038/s41586-021-03819-2 +REMARK 1 +REMARK 1 DISCLAIMERS +REMARK 1 ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE +REMARK 1 INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD +REMARK 1 BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY +REMARK 1 OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT +REMARK 1 USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD +REMARK 1 PARTY. THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR +REMARK 1 PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT +REMARK 1 CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR +REMARK 1 ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. +DBREF XXXX A 1 837 UNP Q5VSL9 STRP1_HUMAN 1 837 +SEQRES 1 A 837 MET GLU PRO ALA VAL GLY GLY PRO GLY PRO LEU ILE VAL +SEQRES 2 A 837 ASN ASN LYS GLN PRO GLN PRO PRO PRO PRO PRO PRO PRO +SEQRES 3 A 837 ALA ALA ALA GLN PRO PRO PRO GLY ALA PRO ARG ALA ALA +SEQRES 4 A 837 ALA GLY LEU LEU PRO GLY GLY LYS ALA ARG GLU PHE ASN +SEQRES 5 A 837 ARG ASN GLN ARG LYS ASP SER GLU GLY TYR SER GLU SER +SEQRES 6 A 837 PRO ASP LEU GLU PHE GLU TYR ALA ASP THR ASP LYS TRP +SEQRES 7 A 837 ALA ALA GLU LEU SER GLU LEU TYR SER TYR THR GLU GLY +SEQRES 8 A 837 PRO GLU PHE LEU MET ASN ARG LYS CYS PHE GLU GLU ASP +SEQRES 9 A 837 PHE ARG ILE HIS VAL THR ASP LYS LYS TRP THR GLU LEU +SEQRES 10 A 837 ASP THR ASN GLN HIS ARG THR HIS ALA MET ARG LEU LEU +SEQRES 11 A 837 ASP GLY LEU GLU VAL THR ALA ARG GLU LYS ARG LEU LYS +SEQRES 12 A 837 VAL ALA ARG ALA ILE LEU TYR VAL ALA GLN GLY THR PHE +SEQRES 13 A 837 GLY GLU CYS SER SER GLU ALA GLU VAL GLN SER TRP MET +SEQRES 14 A 837 ARG TYR ASN ILE PHE LEU LEU LEU GLU VAL GLY THR PHE +SEQRES 15 A 837 ASN ALA LEU VAL GLU LEU LEU ASN MET GLU ILE ASP ASN +SEQRES 16 A 837 SER ALA ALA CYS SER SER ALA VAL ARG LYS PRO ALA ILE +SEQRES 17 A 837 SER LEU ALA ASP SER THR ASP LEU ARG VAL LEU LEU ASN +SEQRES 18 A 837 ILE MET TYR LEU ILE VAL GLU THR VAL HIS GLN GLU CYS +SEQRES 19 A 837 GLU GLY ASP LYS ALA GLU TRP ARG THR MET ARG GLN THR +SEQRES 20 A 837 PHE ARG ALA GLU LEU GLY SER PRO LEU TYR ASN ASN GLU +SEQRES 21 A 837 PRO PHE ALA ILE MET LEU PHE GLY MET VAL THR LYS PHE +SEQRES 22 A 837 CYS SER GLY HIS ALA PRO HIS PHE PRO MET LYS LYS VAL +SEQRES 23 A 837 LEU LEU LEU LEU TRP LYS THR VAL LEU CYS THR LEU GLY +SEQRES 24 A 837 GLY PHE GLU GLU LEU GLN SER MET LYS ALA GLU LYS ARG +SEQRES 25 A 837 SER ILE LEU GLY LEU PRO PRO LEU PRO GLU ASP SER ILE +SEQRES 26 A 837 LYS VAL ILE ARG ASN MET ARG ALA ALA SER PRO PRO ALA +SEQRES 27 A 837 SER ALA SER ASP LEU ILE GLU GLN GLN GLN LYS ARG GLY +SEQRES 28 A 837 ARG ARG GLU HIS LYS ALA LEU ILE LYS GLN ASP ASN LEU +SEQRES 29 A 837 ASP ALA PHE ASN GLU ARG ASP PRO TYR LYS ALA ASP ASP +SEQRES 30 A 837 SER ARG GLU GLU GLU GLU GLU ASN ASP ASP ASP ASN SER +SEQRES 31 A 837 LEU GLU GLY GLU THR PHE PRO LEU GLU ARG ASP GLU VAL +SEQRES 32 A 837 MET PRO PRO PRO LEU GLN HIS PRO GLN THR ASP ARG LEU +SEQRES 33 A 837 THR CYS PRO LYS GLY LEU PRO TRP ALA PRO LYS VAL ARG +SEQRES 34 A 837 GLU LYS ASP ILE GLU MET PHE LEU GLU SER SER ARG SER +SEQRES 35 A 837 LYS PHE ILE GLY TYR THR LEU GLY SER ASP THR ASN THR +SEQRES 36 A 837 VAL VAL GLY LEU PRO ARG PRO ILE HIS GLU SER ILE LYS +SEQRES 37 A 837 THR LEU LYS GLN HIS LYS TYR THR SER ILE ALA GLU VAL +SEQRES 38 A 837 GLN ALA GLN MET GLU GLU GLU TYR LEU ARG SER PRO LEU +SEQRES 39 A 837 SER GLY GLY GLU GLU GLU VAL GLU GLN VAL PRO ALA GLU +SEQRES 40 A 837 THR LEU TYR GLN GLY LEU LEU PRO SER LEU PRO GLN TYR +SEQRES 41 A 837 MET ILE ALA LEU LEU LYS ILE LEU LEU ALA ALA ALA PRO +SEQRES 42 A 837 THR SER LYS ALA LYS THR ASP SER ILE ASN ILE LEU ALA +SEQRES 43 A 837 ASP VAL LEU PRO GLU GLU MET PRO THR THR VAL LEU GLN +SEQRES 44 A 837 SER MET LYS LEU GLY VAL ASP VAL ASN ARG HIS LYS GLU +SEQRES 45 A 837 VAL ILE VAL LYS ALA ILE SER ALA VAL LEU LEU LEU LEU +SEQRES 46 A 837 LEU LYS HIS PHE LYS LEU ASN HIS VAL TYR GLN PHE GLU +SEQRES 47 A 837 TYR MET ALA GLN HIS LEU VAL PHE ALA ASN CYS ILE PRO +SEQRES 48 A 837 LEU ILE LEU LYS PHE PHE ASN GLN ASN ILE MET SER TYR +SEQRES 49 A 837 ILE THR ALA LYS ASN SER ILE SER VAL LEU ASP TYR PRO +SEQRES 50 A 837 HIS CYS VAL VAL HIS GLU LEU PRO GLU LEU THR ALA GLU +SEQRES 51 A 837 SER LEU GLU ALA GLY ASP SER ASN GLN PHE CYS TRP ARG +SEQRES 52 A 837 ASN LEU PHE SER CYS ILE ASN LEU LEU ARG ILE LEU ASN +SEQRES 53 A 837 LYS LEU THR LYS TRP LYS HIS SER ARG THR MET MET LEU +SEQRES 54 A 837 VAL VAL PHE LYS SER ALA PRO ILE LEU LYS ARG ALA LEU +SEQRES 55 A 837 LYS VAL LYS GLN ALA MET MET GLN LEU TYR VAL LEU LYS +SEQRES 56 A 837 LEU LEU LYS VAL GLN THR LYS TYR LEU GLY ARG GLN TRP +SEQRES 57 A 837 ARG LYS SER ASN MET LYS THR MET SER ALA ILE TYR GLN +SEQRES 58 A 837 LYS VAL ARG HIS ARG LEU ASN ASP ASP TRP ALA TYR GLY +SEQRES 59 A 837 ASN ASP LEU ASP ALA ARG PRO TRP ASP PHE GLN ALA GLU +SEQRES 60 A 837 GLU CYS ALA LEU ARG ALA ASN ILE GLU ARG PHE ASN ALA +SEQRES 61 A 837 ARG ARG TYR ASP ARG ALA HIS SER ASN PRO ASP PHE LEU +SEQRES 62 A 837 PRO VAL ASP ASN CYS LEU GLN SER VAL LEU GLY GLN ARG +SEQRES 63 A 837 VAL ASP LEU PRO GLU ASP PHE GLN MET ASN TYR ASP LEU +SEQRES 64 A 837 TRP LEU GLU ARG GLU VAL PHE SER LYS PRO ILE SER TRP +SEQRES 65 A 837 GLU GLU LEU LEU GLN +CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 1.000000 0.000000 0.000000 0.00000 +SCALE2 0.000000 1.000000 0.000000 0.00000 +SCALE3 0.000000 0.000000 1.000000 0.00000 +MODEL 1 +ATOM 1 N MET A 1 5.963 65.398 -32.038 1.00 39.15 N +ATOM 2 CA MET A 1 6.670 66.225 -31.038 1.00 39.15 C +ATOM 3 C MET A 1 6.626 65.441 -29.741 1.00 39.15 C +ATOM 4 CB MET A 1 6.024 67.613 -30.879 1.00 39.15 C +ATOM 5 O MET A 1 5.532 65.058 -29.366 1.00 39.15 O +ATOM 6 CG MET A 1 6.645 68.653 -31.821 1.00 39.15 C +ATOM 7 SD MET A 1 5.794 70.253 -31.778 1.00 39.15 S +ATOM 8 CE MET A 1 6.986 71.305 -32.650 1.00 39.15 C +ATOM 9 N GLU A 2 7.807 65.153 -29.182 1.00 37.73 N +ATOM 10 CA GLU A 2 8.103 64.228 -28.065 1.00 37.73 C +ATOM 11 C GLU A 2 7.766 62.739 -28.287 1.00 37.73 C +ATOM 12 CB GLU A 2 7.524 64.736 -26.733 1.00 37.73 C +ATOM 13 O GLU A 2 6.599 62.370 -28.378 1.00 37.73 O +ATOM 14 CG GLU A 2 8.159 66.068 -26.309 1.00 37.73 C +ATOM 15 CD GLU A 2 7.787 66.474 -24.874 1.00 37.73 C +ATOM 16 OE1 GLU A 2 8.610 67.195 -24.267 1.00 37.73 O +ATOM 17 OE2 GLU A 2 6.693 66.086 -24.411 1.00 37.73 O +ATOM 18 N PRO A 3 8.783 61.855 -28.320 1.00 46.58 N +ATOM 19 CA PRO A 3 8.590 60.446 -28.016 1.00 46.58 C +ATOM 20 C PRO A 3 9.336 60.034 -26.739 1.00 46.58 C +ATOM 21 CB PRO A 3 9.074 59.705 -29.257 1.00 46.58 C +ATOM 22 O PRO A 3 10.515 60.332 -26.536 1.00 46.58 O +ATOM 23 CG PRO A 3 10.214 60.589 -29.768 1.00 46.58 C +ATOM 24 CD PRO A 3 9.979 61.976 -29.147 1.00 46.58 C +ATOM 25 N ALA A 4 8.607 59.313 -25.893 1.00 38.07 N +ATOM 26 CA ALA A 4 9.075 58.663 -24.684 1.00 38.07 C +ATOM 27 C ALA A 4 10.080 57.542 -24.998 1.00 38.07 C +ATOM 28 CB ALA A 4 7.835 58.123 -23.961 1.00 38.07 C +ATOM 29 O ALA A 4 9.813 56.650 -25.801 1.00 38.07 O +ATOM 30 N VAL A 5 11.224 57.574 -24.314 1.00 43.19 N +ATOM 31 CA VAL A 5 12.215 56.493 -24.275 1.00 43.19 C +ATOM 32 C VAL A 5 11.962 55.682 -23.005 1.00 43.19 C +ATOM 33 CB VAL A 5 13.648 57.062 -24.341 1.00 43.19 C +ATOM 34 O VAL A 5 12.176 56.169 -21.895 1.00 43.19 O +ATOM 35 CG1 VAL A 5 14.717 55.974 -24.189 1.00 43.19 C +ATOM 36 CG2 VAL A 5 13.887 57.769 -25.684 1.00 43.19 C +ATOM 37 N GLY A 6 11.479 54.450 -23.173 1.00 41.76 N +ATOM 38 CA GLY A 6 11.387 53.450 -22.110 1.00 41.76 C +ATOM 39 C GLY A 6 12.778 52.950 -21.715 1.00 41.76 C +ATOM 40 O GLY A 6 13.580 52.578 -22.571 1.00 41.76 O +ATOM 41 N GLY A 7 13.076 52.988 -20.415 1.00 41.86 N +ATOM 42 CA GLY A 7 14.363 52.590 -19.844 1.00 41.86 C +ATOM 43 C GLY A 7 14.574 51.067 -19.774 1.00 41.86 C +ATOM 44 O GLY A 7 13.602 50.311 -19.733 1.00 41.86 O +ATOM 45 N PRO A 8 15.836 50.600 -19.719 1.00 40.49 N +ATOM 46 CA PRO A 8 16.164 49.190 -19.559 1.00 40.49 C +ATOM 47 C PRO A 8 16.192 48.790 -18.074 1.00 40.49 C +ATOM 48 CB PRO A 8 17.514 49.025 -20.256 1.00 40.49 C +ATOM 49 O PRO A 8 16.643 49.545 -17.211 1.00 40.49 O +ATOM 50 CG PRO A 8 18.203 50.372 -20.028 1.00 40.49 C +ATOM 51 CD PRO A 8 17.063 51.378 -19.845 1.00 40.49 C +ATOM 52 N GLY A 9 15.698 47.582 -17.787 1.00 36.47 N +ATOM 53 CA GLY A 9 15.615 47.003 -16.443 1.00 36.47 C +ATOM 54 C GLY A 9 16.980 46.762 -15.775 1.00 36.47 C +ATOM 55 O GLY A 9 17.994 46.604 -16.460 1.00 36.47 O +ATOM 56 N PRO A 10 17.037 46.731 -14.429 1.00 41.04 N +ATOM 57 CA PRO A 10 18.296 46.666 -13.705 1.00 41.04 C +ATOM 58 C PRO A 10 18.881 45.250 -13.691 1.00 41.04 C +ATOM 59 CB PRO A 10 17.996 47.206 -12.307 1.00 41.04 C +ATOM 60 O PRO A 10 18.241 44.272 -13.302 1.00 41.04 O +ATOM 61 CG PRO A 10 16.534 46.817 -12.094 1.00 41.04 C +ATOM 62 CD PRO A 10 15.927 46.870 -13.497 1.00 41.04 C +ATOM 63 N LEU A 11 20.154 45.186 -14.074 1.00 35.11 N +ATOM 64 CA LEU A 11 21.050 44.048 -13.928 1.00 35.11 C +ATOM 65 C LEU A 11 21.215 43.682 -12.444 1.00 35.11 C +ATOM 66 CB LEU A 11 22.406 44.436 -14.553 1.00 35.11 C +ATOM 67 O LEU A 11 21.646 44.497 -11.627 1.00 35.11 O +ATOM 68 CG LEU A 11 22.383 44.534 -16.091 1.00 35.11 C +ATOM 69 CD1 LEU A 11 23.583 45.337 -16.592 1.00 35.11 C +ATOM 70 CD2 LEU A 11 22.437 43.142 -16.724 1.00 35.11 C +ATOM 71 N ILE A 12 20.917 42.425 -12.113 1.00 37.30 N +ATOM 72 CA ILE A 12 21.209 41.811 -10.816 1.00 37.30 C +ATOM 73 C ILE A 12 22.727 41.614 -10.722 1.00 37.30 C +ATOM 74 CB ILE A 12 20.399 40.500 -10.646 1.00 37.30 C +ATOM 75 O ILE A 12 23.287 40.639 -11.224 1.00 37.30 O +ATOM 76 CG1 ILE A 12 18.884 40.823 -10.623 1.00 37.30 C +ATOM 77 CG2 ILE A 12 20.802 39.743 -9.364 1.00 37.30 C +ATOM 78 CD1 ILE A 12 17.968 39.592 -10.600 1.00 37.30 C +ATOM 79 N VAL A 13 23.406 42.566 -10.083 1.00 36.67 N +ATOM 80 CA VAL A 13 24.822 42.460 -9.720 1.00 36.67 C +ATOM 81 C VAL A 13 24.932 41.646 -8.434 1.00 36.67 C +ATOM 82 CB VAL A 13 25.494 43.841 -9.604 1.00 36.67 C +ATOM 83 O VAL A 13 24.551 42.077 -7.347 1.00 36.67 O +ATOM 84 CG1 VAL A 13 26.977 43.712 -9.227 1.00 36.67 C +ATOM 85 CG2 VAL A 13 25.415 44.592 -10.940 1.00 36.67 C +ATOM 86 N ASN A 14 25.460 40.435 -8.581 1.00 35.43 N +ATOM 87 CA ASN A 14 25.706 39.475 -7.516 1.00 35.43 C +ATOM 88 C ASN A 14 26.942 39.902 -6.701 1.00 35.43 C +ATOM 89 CB ASN A 14 25.831 38.096 -8.199 1.00 35.43 C +ATOM 90 O ASN A 14 28.049 39.418 -6.930 1.00 35.43 O +ATOM 91 CG ASN A 14 25.527 36.912 -7.304 1.00 35.43 C +ATOM 92 ND2 ASN A 14 25.685 35.717 -7.824 1.00 35.43 N +ATOM 93 OD1 ASN A 14 25.106 37.016 -6.166 1.00 35.43 O +ATOM 94 N ASN A 15 26.768 40.846 -5.774 1.00 35.47 N +ATOM 95 CA ASN A 15 27.839 41.321 -4.901 1.00 35.47 C +ATOM 96 C ASN A 15 27.845 40.511 -3.591 1.00 35.47 C +ATOM 97 CB ASN A 15 27.731 42.857 -4.736 1.00 35.47 C +ATOM 98 O ASN A 15 27.213 40.875 -2.599 1.00 35.47 O +ATOM 99 CG ASN A 15 29.074 43.574 -4.791 1.00 35.47 C +ATOM 100 ND2 ASN A 15 29.098 44.856 -4.517 1.00 35.47 N +ATOM 101 OD1 ASN A 15 30.110 43.016 -5.103 1.00 35.47 O +ATOM 102 N LYS A 16 28.548 39.370 -3.591 1.00 38.94 N +ATOM 103 CA LYS A 16 28.867 38.619 -2.367 1.00 38.94 C +ATOM 104 C LYS A 16 29.942 39.370 -1.577 1.00 38.94 C +ATOM 105 CB LYS A 16 29.323 37.184 -2.693 1.00 38.94 C +ATOM 106 O LYS A 16 31.132 39.165 -1.793 1.00 38.94 O +ATOM 107 CG LYS A 16 28.156 36.223 -2.959 1.00 38.94 C +ATOM 108 CD LYS A 16 28.688 34.797 -3.159 1.00 38.94 C +ATOM 109 CE LYS A 16 27.528 33.808 -3.307 1.00 38.94 C +ATOM 110 NZ LYS A 16 28.022 32.420 -3.492 1.00 38.94 N +ATOM 111 N GLN A 17 29.517 40.213 -0.639 1.00 38.36 N +ATOM 112 CA GLN A 17 30.371 40.637 0.471 1.00 38.36 C +ATOM 113 C GLN A 17 30.552 39.472 1.466 1.00 38.36 C +ATOM 114 CB GLN A 17 29.786 41.869 1.174 1.00 38.36 C +ATOM 115 O GLN A 17 29.587 38.755 1.748 1.00 38.36 O +ATOM 116 CG GLN A 17 30.124 43.169 0.431 1.00 38.36 C +ATOM 117 CD GLN A 17 29.551 44.404 1.123 1.00 38.36 C +ATOM 118 NE2 GLN A 17 30.080 45.578 0.859 1.00 38.36 N +ATOM 119 OE1 GLN A 17 28.618 44.346 1.903 1.00 38.36 O +ATOM 120 N PRO A 18 31.767 39.256 2.000 1.00 41.32 N +ATOM 121 CA PRO A 18 32.019 38.219 2.991 1.00 41.32 C +ATOM 122 C PRO A 18 31.359 38.595 4.324 1.00 41.32 C +ATOM 123 CB PRO A 18 33.545 38.105 3.081 1.00 41.32 C +ATOM 124 O PRO A 18 31.622 39.659 4.882 1.00 41.32 O +ATOM 125 CG PRO A 18 34.038 39.499 2.692 1.00 41.32 C +ATOM 126 CD PRO A 18 32.980 40.006 1.715 1.00 41.32 C +ATOM 127 N GLN A 19 30.499 37.711 4.836 1.00 46.34 N +ATOM 128 CA GLN A 19 29.949 37.831 6.186 1.00 46.34 C +ATOM 129 C GLN A 19 31.082 37.742 7.227 1.00 46.34 C +ATOM 130 CB GLN A 19 28.908 36.732 6.457 1.00 46.34 C +ATOM 131 O GLN A 19 31.948 36.870 7.102 1.00 46.34 O +ATOM 132 CG GLN A 19 27.559 37.002 5.776 1.00 46.34 C +ATOM 133 CD GLN A 19 26.496 35.961 6.132 1.00 46.34 C +ATOM 134 NE2 GLN A 19 25.240 36.231 5.853 1.00 46.34 N +ATOM 135 OE1 GLN A 19 26.758 34.888 6.647 1.00 46.34 O +ATOM 136 N PRO A 20 31.085 38.605 8.259 1.00 45.31 N +ATOM 137 CA PRO A 20 32.031 38.505 9.362 1.00 45.31 C +ATOM 138 C PRO A 20 31.761 37.242 10.201 1.00 45.31 C +ATOM 139 CB PRO A 20 31.866 39.802 10.161 1.00 45.31 C +ATOM 140 O PRO A 20 30.620 36.774 10.267 1.00 45.31 O +ATOM 141 CG PRO A 20 30.414 40.197 9.900 1.00 45.31 C +ATOM 142 CD PRO A 20 30.150 39.697 8.482 1.00 45.31 C +ATOM 143 N PRO A 21 32.796 36.667 10.841 1.00 52.54 N +ATOM 144 CA PRO A 21 32.656 35.450 11.629 1.00 52.54 C +ATOM 145 C PRO A 21 31.732 35.674 12.840 1.00 52.54 C +ATOM 146 CB PRO A 21 34.080 35.063 12.044 1.00 52.54 C +ATOM 147 O PRO A 21 31.690 36.780 13.387 1.00 52.54 O +ATOM 148 CG PRO A 21 34.815 36.403 12.067 1.00 52.54 C +ATOM 149 CD PRO A 21 34.150 37.187 10.938 1.00 52.54 C +ATOM 150 N PRO A 22 30.999 34.637 13.285 1.00 53.04 N +ATOM 151 CA PRO A 22 30.141 34.735 14.457 1.00 53.04 C +ATOM 152 C PRO A 22 30.975 35.014 15.722 1.00 53.04 C +ATOM 153 CB PRO A 22 29.388 33.404 14.532 1.00 53.04 C +ATOM 154 O PRO A 22 32.101 34.519 15.835 1.00 53.04 O +ATOM 155 CG PRO A 22 30.332 32.424 13.836 1.00 53.04 C +ATOM 156 CD PRO A 22 31.006 33.279 12.766 1.00 53.04 C +ATOM 157 N PRO A 23 30.439 35.784 16.687 1.00 53.60 N +ATOM 158 CA PRO A 23 31.135 36.073 17.932 1.00 53.60 C +ATOM 159 C PRO A 23 31.346 34.791 18.758 1.00 53.60 C +ATOM 160 CB PRO A 23 30.272 37.110 18.659 1.00 53.60 C +ATOM 161 O PRO A 23 30.531 33.864 18.686 1.00 53.60 O +ATOM 162 CG PRO A 23 28.866 36.831 18.130 1.00 53.60 C +ATOM 163 CD PRO A 23 29.111 36.376 16.693 1.00 53.60 C +ATOM 164 N PRO A 24 32.429 34.719 19.552 1.00 52.07 N +ATOM 165 CA PRO A 24 32.706 33.566 20.396 1.00 52.07 C +ATOM 166 C PRO A 24 31.616 33.399 21.472 1.00 52.07 C +ATOM 167 CB PRO A 24 34.094 33.816 20.994 1.00 52.07 C +ATOM 168 O PRO A 24 31.036 34.391 21.923 1.00 52.07 O +ATOM 169 CG PRO A 24 34.201 35.340 21.011 1.00 52.07 C +ATOM 170 CD PRO A 24 33.412 35.767 19.776 1.00 52.07 C +ATOM 171 N PRO A 25 31.328 32.158 21.902 1.00 51.37 N +ATOM 172 CA PRO A 25 30.351 31.904 22.954 1.00 51.37 C +ATOM 173 C PRO A 25 30.795 32.558 24.275 1.00 51.37 C +ATOM 174 CB PRO A 25 30.245 30.379 23.059 1.00 51.37 C +ATOM 175 O PRO A 25 31.996 32.608 24.558 1.00 51.37 O +ATOM 176 CG PRO A 25 31.609 29.894 22.566 1.00 51.37 C +ATOM 177 CD PRO A 25 31.991 30.927 21.508 1.00 51.37 C +ATOM 178 N PRO A 26 29.852 33.049 25.100 1.00 48.96 N +ATOM 179 CA PRO A 26 30.178 33.697 26.362 1.00 48.96 C +ATOM 180 C PRO A 26 30.901 32.724 27.297 1.00 48.96 C +ATOM 181 CB PRO A 26 28.853 34.212 26.933 1.00 48.96 C +ATOM 182 O PRO A 26 30.482 31.580 27.488 1.00 48.96 O +ATOM 183 CG PRO A 26 27.801 33.324 26.269 1.00 48.96 C +ATOM 184 CD PRO A 26 28.413 32.994 24.910 1.00 48.96 C +ATOM 185 N ALA A 27 32.007 33.205 27.865 1.00 39.22 N +ATOM 186 CA ALA A 27 32.815 32.492 28.837 1.00 39.22 C +ATOM 187 C ALA A 27 31.952 32.058 30.030 1.00 39.22 C +ATOM 188 CB ALA A 27 33.974 33.402 29.265 1.00 39.22 C +ATOM 189 O ALA A 27 31.283 32.874 30.667 1.00 39.22 O +ATOM 190 N ALA A 28 31.980 30.758 30.320 1.00 37.74 N +ATOM 191 CA ALA A 28 31.376 30.189 31.510 1.00 37.74 C +ATOM 192 C ALA A 28 31.970 30.861 32.756 1.00 37.74 C +ATOM 193 CB ALA A 28 31.607 28.674 31.499 1.00 37.74 C +ATOM 194 O ALA A 28 33.187 30.868 32.955 1.00 37.74 O +ATOM 195 N ALA A 29 31.089 31.433 33.575 1.00 38.48 N +ATOM 196 CA ALA A 29 31.429 32.020 34.856 1.00 38.48 C +ATOM 197 C ALA A 29 32.109 30.974 35.752 1.00 38.48 C +ATOM 198 CB ALA A 29 30.150 32.585 35.485 1.00 38.48 C +ATOM 199 O ALA A 29 31.565 29.901 36.021 1.00 38.48 O +ATOM 200 N GLN A 30 33.316 31.311 36.200 1.00 37.78 N +ATOM 201 CA GLN A 30 34.037 30.601 37.247 1.00 37.78 C +ATOM 202 C GLN A 30 33.268 30.730 38.575 1.00 37.78 C +ATOM 203 CB GLN A 30 35.434 31.224 37.396 1.00 37.78 C +ATOM 204 O GLN A 30 32.831 31.834 38.908 1.00 37.78 O +ATOM 205 CG GLN A 30 36.346 30.979 36.183 1.00 37.78 C +ATOM 206 CD GLN A 30 37.693 31.690 36.301 1.00 37.78 C +ATOM 207 NE2 GLN A 30 38.651 31.362 35.464 1.00 37.78 N +ATOM 208 OE1 GLN A 30 37.919 32.557 37.126 1.00 37.78 O +ATOM 209 N PRO A 31 33.107 29.651 39.359 1.00 42.50 N +ATOM 210 CA PRO A 31 32.586 29.756 40.715 1.00 42.50 C +ATOM 211 C PRO A 31 33.674 30.305 41.666 1.00 42.50 C +ATOM 212 CB PRO A 31 32.124 28.344 41.074 1.00 42.50 C +ATOM 213 O PRO A 31 34.855 29.997 41.483 1.00 42.50 O +ATOM 214 CG PRO A 31 33.080 27.452 40.281 1.00 42.50 C +ATOM 215 CD PRO A 31 33.418 28.268 39.032 1.00 42.50 C +ATOM 216 N PRO A 32 33.309 31.110 42.682 1.00 50.28 N +ATOM 217 CA PRO A 32 34.268 31.730 43.597 1.00 50.28 C +ATOM 218 C PRO A 32 34.861 30.714 44.601 1.00 50.28 C +ATOM 219 CB PRO A 32 33.483 32.841 44.300 1.00 50.28 C +ATOM 220 O PRO A 32 34.178 29.751 44.963 1.00 50.28 O +ATOM 221 CG PRO A 32 32.054 32.298 44.324 1.00 50.28 C +ATOM 222 CD PRO A 32 31.951 31.507 43.021 1.00 50.28 C +ATOM 223 N PRO A 33 36.106 30.909 45.088 1.00 37.77 N +ATOM 224 CA PRO A 33 36.749 29.995 46.032 1.00 37.77 C +ATOM 225 C PRO A 33 36.645 30.432 47.511 1.00 37.77 C +ATOM 226 CB PRO A 33 38.206 29.941 45.565 1.00 37.77 C +ATOM 227 O PRO A 33 36.879 31.590 47.843 1.00 37.77 O +ATOM 228 CG PRO A 33 38.463 31.367 45.070 1.00 37.77 C +ATOM 229 CD PRO A 33 37.097 31.848 44.570 1.00 37.77 C +ATOM 230 N GLY A 34 36.420 29.439 48.389 1.00 34.88 N +ATOM 231 CA GLY A 34 36.579 29.477 49.862 1.00 34.88 C +ATOM 232 C GLY A 34 35.295 29.848 50.624 1.00 34.88 C +ATOM 233 O GLY A 34 34.634 30.801 50.246 1.00 34.88 O +ATOM 234 N ALA A 35 34.832 29.218 51.712 1.00 32.78 N +ATOM 235 CA ALA A 35 35.216 28.132 52.636 1.00 32.78 C +ATOM 236 C ALA A 35 33.995 27.938 53.611 1.00 32.78 C +ATOM 237 CB ALA A 35 36.445 28.638 53.411 1.00 32.78 C +ATOM 238 O ALA A 35 33.054 28.724 53.492 1.00 32.78 O +ATOM 239 N PRO A 36 33.958 27.063 54.650 1.00 36.37 N +ATOM 240 CA PRO A 36 34.634 25.792 54.919 1.00 36.37 C +ATOM 241 C PRO A 36 33.674 24.628 55.323 1.00 36.37 C +ATOM 242 CB PRO A 36 35.538 26.121 56.116 1.00 36.37 C +ATOM 243 O PRO A 36 32.478 24.778 55.543 1.00 36.37 O +ATOM 244 CG PRO A 36 34.743 27.175 56.897 1.00 36.37 C +ATOM 245 CD PRO A 36 33.608 27.600 55.961 1.00 36.37 C +ATOM 246 N ARG A 37 34.289 23.445 55.457 1.00 27.57 N +ATOM 247 CA ARG A 37 33.842 22.167 56.052 1.00 27.57 C +ATOM 248 C ARG A 37 32.785 22.240 57.177 1.00 27.57 C +ATOM 249 CB ARG A 37 35.100 21.547 56.696 1.00 27.57 C +ATOM 250 O ARG A 37 33.059 22.791 58.238 1.00 27.57 O +ATOM 251 CG ARG A 37 36.147 20.989 55.720 1.00 27.57 C +ATOM 252 CD ARG A 37 37.491 20.803 56.450 1.00 27.57 C +ATOM 253 NE ARG A 37 38.111 19.491 56.185 1.00 27.57 N +ATOM 254 NH1 ARG A 37 40.199 19.971 57.026 1.00 27.57 N +ATOM 255 NH2 ARG A 37 39.737 17.901 56.341 1.00 27.57 N +ATOM 256 CZ ARG A 37 39.341 19.131 56.515 1.00 27.57 C +ATOM 257 N ALA A 38 31.718 21.453 57.027 1.00 35.13 N +ATOM 258 CA ALA A 38 31.026 20.786 58.133 1.00 35.13 C +ATOM 259 C ALA A 38 30.626 19.364 57.701 1.00 35.13 C +ATOM 260 CB ALA A 38 29.828 21.615 58.604 1.00 35.13 C +ATOM 261 O ALA A 38 30.138 19.150 56.593 1.00 35.13 O +ATOM 262 N ALA A 39 30.918 18.393 58.561 1.00 29.60 N +ATOM 263 CA ALA A 39 30.717 16.968 58.355 1.00 29.60 C +ATOM 264 C ALA A 39 29.460 16.491 59.099 1.00 29.60 C +ATOM 265 CB ALA A 39 31.973 16.255 58.878 1.00 29.60 C +ATOM 266 O ALA A 39 29.333 16.787 60.281 1.00 29.60 O +ATOM 267 N ALA A 40 28.583 15.753 58.408 1.00 33.76 N +ATOM 268 CA ALA A 40 27.597 14.762 58.889 1.00 33.76 C +ATOM 269 C ALA A 40 26.572 14.561 57.751 1.00 33.76 C +ATOM 270 CB ALA A 40 26.842 15.252 60.137 1.00 33.76 C +ATOM 271 O ALA A 40 26.121 15.540 57.179 1.00 33.76 O +ATOM 272 N GLY A 41 26.141 13.384 57.317 1.00 32.46 N +ATOM 273 CA GLY A 41 26.405 12.012 57.703 1.00 32.46 C +ATOM 274 C GLY A 41 25.860 11.090 56.598 1.00 32.46 C +ATOM 275 O GLY A 41 24.920 11.438 55.893 1.00 32.46 O +ATOM 276 N LEU A 42 26.536 9.953 56.434 1.00 29.84 N +ATOM 277 CA LEU A 42 26.055 8.651 55.952 1.00 29.84 C +ATOM 278 C LEU A 42 24.740 8.597 55.145 1.00 29.84 C +ATOM 279 CB LEU A 42 25.886 7.784 57.219 1.00 29.84 C +ATOM 280 O LEU A 42 23.680 8.570 55.751 1.00 29.84 O +ATOM 281 CG LEU A 42 27.210 7.406 57.908 1.00 29.84 C +ATOM 282 CD1 LEU A 42 27.104 7.542 59.425 1.00 29.84 C +ATOM 283 CD2 LEU A 42 27.590 5.968 57.563 1.00 29.84 C +ATOM 284 N LEU A 43 24.831 8.358 53.829 1.00 33.85 N +ATOM 285 CA LEU A 43 24.002 7.371 53.110 1.00 33.85 C +ATOM 286 C LEU A 43 24.789 6.811 51.899 1.00 33.85 C +ATOM 287 CB LEU A 43 22.630 7.936 52.676 1.00 33.85 C +ATOM 288 O LEU A 43 25.555 7.548 51.274 1.00 33.85 O +ATOM 289 CG LEU A 43 21.517 7.972 53.750 1.00 33.85 C +ATOM 290 CD1 LEU A 43 20.211 8.435 53.116 1.00 33.85 C +ATOM 291 CD2 LEU A 43 21.262 6.611 54.414 1.00 33.85 C +ATOM 292 N PRO A 44 24.674 5.504 51.594 1.00 35.13 N +ATOM 293 CA PRO A 44 25.604 4.789 50.729 1.00 35.13 C +ATOM 294 C PRO A 44 25.323 5.029 49.244 1.00 35.13 C +ATOM 295 CB PRO A 44 25.465 3.315 51.116 1.00 35.13 C +ATOM 296 O PRO A 44 24.185 4.989 48.776 1.00 35.13 O +ATOM 297 CG PRO A 44 23.997 3.212 51.524 1.00 35.13 C +ATOM 298 CD PRO A 44 23.697 4.576 52.144 1.00 35.13 C +ATOM 299 N GLY A 45 26.401 5.250 48.496 1.00 26.89 N +ATOM 300 CA GLY A 45 26.375 5.344 47.047 1.00 26.89 C +ATOM 301 C GLY A 45 26.167 3.998 46.352 1.00 26.89 C +ATOM 302 O GLY A 45 26.418 2.935 46.911 1.00 26.89 O +ATOM 303 N GLY A 46 25.794 4.088 45.072 1.00 27.65 N +ATOM 304 CA GLY A 46 26.098 3.045 44.092 1.00 27.65 C +ATOM 305 C GLY A 46 24.931 2.523 43.259 1.00 27.65 C +ATOM 306 O GLY A 46 24.692 1.329 43.298 1.00 27.65 O +ATOM 307 N LYS A 47 24.255 3.361 42.451 1.00 28.74 N +ATOM 308 CA LYS A 47 23.415 2.887 41.316 1.00 28.74 C +ATOM 309 C LYS A 47 23.445 3.772 40.052 1.00 28.74 C +ATOM 310 CB LYS A 47 21.969 2.553 41.764 1.00 28.74 C +ATOM 311 O LYS A 47 22.537 3.720 39.237 1.00 28.74 O +ATOM 312 CG LYS A 47 21.872 1.236 42.554 1.00 28.74 C +ATOM 313 CD LYS A 47 20.452 0.665 42.581 1.00 28.74 C +ATOM 314 CE LYS A 47 20.458 -0.670 43.338 1.00 28.74 C +ATOM 315 NZ LYS A 47 19.119 -1.312 43.331 1.00 28.74 N +ATOM 316 N ALA A 48 24.503 4.560 39.831 1.00 31.97 N +ATOM 317 CA ALA A 48 24.637 5.400 38.624 1.00 31.97 C +ATOM 318 C ALA A 48 25.738 4.939 37.643 1.00 31.97 C +ATOM 319 CB ALA A 48 24.774 6.866 39.049 1.00 31.97 C +ATOM 320 O ALA A 48 26.078 5.655 36.705 1.00 31.97 O +ATOM 321 N ARG A 49 26.316 3.741 37.839 1.00 30.42 N +ATOM 322 CA ARG A 49 27.434 3.233 37.015 1.00 30.42 C +ATOM 323 C ARG A 49 27.171 1.892 36.315 1.00 30.42 C +ATOM 324 CB ARG A 49 28.741 3.282 37.834 1.00 30.42 C +ATOM 325 O ARG A 49 28.072 1.377 35.659 1.00 30.42 O +ATOM 326 CG ARG A 49 29.943 3.721 36.980 1.00 30.42 C +ATOM 327 CD ARG A 49 31.201 3.889 37.841 1.00 30.42 C +ATOM 328 NE ARG A 49 32.391 4.180 37.015 1.00 30.42 N +ATOM 329 NH1 ARG A 49 33.910 4.399 38.727 1.00 30.42 N +ATOM 330 NH2 ARG A 49 34.597 4.595 36.617 1.00 30.42 N +ATOM 331 CZ ARG A 49 33.621 4.389 37.455 1.00 30.42 C +ATOM 332 N GLU A 50 25.947 1.364 36.384 1.00 30.15 N +ATOM 333 CA GLU A 50 25.575 0.090 35.737 1.00 30.15 C +ATOM 334 C GLU A 50 24.879 0.247 34.375 1.00 30.15 C +ATOM 335 CB GLU A 50 24.783 -0.795 36.709 1.00 30.15 C +ATOM 336 O GLU A 50 24.946 -0.664 33.556 1.00 30.15 O +ATOM 337 CG GLU A 50 25.733 -1.346 37.785 1.00 30.15 C +ATOM 338 CD GLU A 50 25.077 -2.386 38.698 1.00 30.15 C +ATOM 339 OE1 GLU A 50 25.823 -3.297 39.118 1.00 30.15 O +ATOM 340 OE2 GLU A 50 23.876 -2.215 38.998 1.00 30.15 O +ATOM 341 N PHE A 51 24.356 1.428 34.030 1.00 33.25 N +ATOM 342 CA PHE A 51 23.689 1.633 32.733 1.00 33.25 C +ATOM 343 C PHE A 51 24.635 1.714 31.520 1.00 33.25 C +ATOM 344 CB PHE A 51 22.750 2.846 32.813 1.00 33.25 C +ATOM 345 O PHE A 51 24.194 1.578 30.385 1.00 33.25 O +ATOM 346 CG PHE A 51 21.296 2.429 32.765 1.00 33.25 C +ATOM 347 CD1 PHE A 51 20.638 2.327 31.524 1.00 33.25 C +ATOM 348 CD2 PHE A 51 20.620 2.076 33.948 1.00 33.25 C +ATOM 349 CE1 PHE A 51 19.304 1.888 31.470 1.00 33.25 C +ATOM 350 CE2 PHE A 51 19.287 1.635 33.890 1.00 33.25 C +ATOM 351 CZ PHE A 51 18.628 1.542 32.652 1.00 33.25 C +ATOM 352 N ASN A 52 25.945 1.892 31.732 1.00 32.01 N +ATOM 353 CA ASN A 52 26.918 2.057 30.640 1.00 32.01 C +ATOM 354 C ASN A 52 27.857 0.847 30.454 1.00 32.01 C +ATOM 355 CB ASN A 52 27.643 3.405 30.825 1.00 32.01 C +ATOM 356 O ASN A 52 28.790 0.891 29.652 1.00 32.01 O +ATOM 357 CG ASN A 52 27.924 4.125 29.513 1.00 32.01 C +ATOM 358 ND2 ASN A 52 28.417 5.339 29.581 1.00 32.01 N +ATOM 359 OD1 ASN A 52 27.693 3.646 28.420 1.00 32.01 O +ATOM 360 N ARG A 53 27.634 -0.247 31.199 1.00 29.87 N +ATOM 361 CA ARG A 53 28.455 -1.471 31.122 1.00 29.87 C +ATOM 362 C ARG A 53 27.771 -2.616 30.362 1.00 29.87 C +ATOM 363 CB ARG A 53 28.945 -1.833 32.534 1.00 29.87 C +ATOM 364 O ARG A 53 28.472 -3.508 29.890 1.00 29.87 O +ATOM 365 CG ARG A 53 30.188 -2.736 32.514 1.00 29.87 C +ATOM 366 CD ARG A 53 30.759 -2.886 33.930 1.00 29.87 C +ATOM 367 NE ARG A 53 31.718 -4.004 34.011 1.00 29.87 N +ATOM 368 NH1 ARG A 53 32.194 -3.829 36.251 1.00 29.87 N +ATOM 369 NH2 ARG A 53 33.054 -5.515 35.079 1.00 29.87 N +ATOM 370 CZ ARG A 53 32.316 -4.440 35.107 1.00 29.87 C +ATOM 371 N ASN A 54 26.459 -2.525 30.125 1.00 30.62 N +ATOM 372 CA ASN A 54 25.704 -3.502 29.329 1.00 30.62 C +ATOM 373 C ASN A 54 25.696 -3.237 27.812 1.00 30.62 C +ATOM 374 CB ASN A 54 24.295 -3.690 29.924 1.00 30.62 C +ATOM 375 O ASN A 54 25.222 -4.079 27.071 1.00 30.62 O +ATOM 376 CG ASN A 54 24.284 -4.660 31.097 1.00 30.62 C +ATOM 377 ND2 ASN A 54 23.118 -5.028 31.572 1.00 30.62 N +ATOM 378 OD1 ASN A 54 25.315 -5.091 31.595 1.00 30.62 O +ATOM 379 N GLN A 55 26.298 -2.149 27.314 1.00 32.68 N +ATOM 380 CA GLN A 55 26.477 -1.935 25.862 1.00 32.68 C +ATOM 381 C GLN A 55 27.815 -2.453 25.302 1.00 32.68 C +ATOM 382 CB GLN A 55 26.233 -0.455 25.510 1.00 32.68 C +ATOM 383 O GLN A 55 28.074 -2.339 24.108 1.00 32.68 O +ATOM 384 CG GLN A 55 24.830 -0.269 24.916 1.00 32.68 C +ATOM 385 CD GLN A 55 24.572 1.179 24.517 1.00 32.68 C +ATOM 386 NE2 GLN A 55 23.544 1.803 25.047 1.00 32.68 N +ATOM 387 OE1 GLN A 55 25.293 1.779 23.735 1.00 32.68 O +ATOM 388 N ARG A 56 28.692 -3.020 26.144 1.00 29.57 N +ATOM 389 CA ARG A 56 30.016 -3.526 25.726 1.00 29.57 C +ATOM 390 C ARG A 56 30.197 -5.040 25.865 1.00 29.57 C +ATOM 391 CB ARG A 56 31.138 -2.720 26.409 1.00 29.57 C +ATOM 392 O ARG A 56 31.293 -5.519 25.598 1.00 29.57 O +ATOM 393 CG ARG A 56 31.418 -1.406 25.666 1.00 29.57 C +ATOM 394 CD ARG A 56 32.615 -0.688 26.299 1.00 29.57 C +ATOM 395 NE ARG A 56 32.995 0.516 25.536 1.00 29.57 N +ATOM 396 NH1 ARG A 56 34.745 1.172 26.870 1.00 29.57 N +ATOM 397 NH2 ARG A 56 34.243 2.361 25.052 1.00 29.57 N +ATOM 398 CZ ARG A 56 33.988 1.341 25.822 1.00 29.57 C +ATOM 399 N LYS A 57 29.159 -5.790 26.252 1.00 28.80 N +ATOM 400 CA LYS A 57 29.235 -7.252 26.432 1.00 28.80 C +ATOM 401 C LYS A 57 28.613 -8.097 25.311 1.00 28.80 C +ATOM 402 CB LYS A 57 28.753 -7.653 27.838 1.00 28.80 C +ATOM 403 O LYS A 57 28.774 -9.307 25.352 1.00 28.80 O +ATOM 404 CG LYS A 57 29.950 -7.877 28.778 1.00 28.80 C +ATOM 405 CD LYS A 57 29.477 -8.429 30.126 1.00 28.80 C +ATOM 406 CE LYS A 57 30.667 -8.865 30.986 1.00 28.80 C +ATOM 407 NZ LYS A 57 30.197 -9.608 32.182 1.00 28.80 N +ATOM 408 N ASP A 58 28.059 -7.484 24.266 1.00 30.81 N +ATOM 409 CA ASP A 58 27.469 -8.209 23.121 1.00 30.81 C +ATOM 410 C ASP A 58 28.440 -8.444 21.944 1.00 30.81 C +ATOM 411 CB ASP A 58 26.174 -7.512 22.671 1.00 30.81 C +ATOM 412 O ASP A 58 28.013 -8.689 20.817 1.00 30.81 O +ATOM 413 CG ASP A 58 25.054 -7.585 23.708 1.00 30.81 C +ATOM 414 OD1 ASP A 58 25.098 -8.494 24.565 1.00 30.81 O +ATOM 415 OD2 ASP A 58 24.185 -6.690 23.640 1.00 30.81 O +ATOM 416 N SER A 59 29.756 -8.371 22.172 1.00 28.91 N +ATOM 417 CA SER A 59 30.765 -8.540 21.106 1.00 28.91 C +ATOM 418 C SER A 59 31.622 -9.804 21.225 1.00 28.91 C +ATOM 419 CB SER A 59 31.636 -7.290 20.972 1.00 28.91 C +ATOM 420 O SER A 59 32.540 -9.977 20.430 1.00 28.91 O +ATOM 421 OG SER A 59 30.873 -6.193 20.497 1.00 28.91 O +ATOM 422 N GLU A 60 31.330 -10.707 22.162 1.00 25.69 N +ATOM 423 CA GLU A 60 32.072 -11.963 22.326 1.00 25.69 C +ATOM 424 C GLU A 60 31.109 -13.149 22.385 1.00 25.69 C +ATOM 425 CB GLU A 60 33.011 -11.902 23.539 1.00 25.69 C +ATOM 426 O GLU A 60 30.706 -13.624 23.441 1.00 25.69 O +ATOM 427 CG GLU A 60 34.190 -10.946 23.292 1.00 25.69 C +ATOM 428 CD GLU A 60 35.271 -11.023 24.380 1.00 25.69 C +ATOM 429 OE1 GLU A 60 36.385 -10.515 24.113 1.00 25.69 O +ATOM 430 OE2 GLU A 60 34.984 -11.539 25.485 1.00 25.69 O +ATOM 431 N GLY A 61 30.704 -13.613 21.209 1.00 27.38 N +ATOM 432 CA GLY A 61 29.898 -14.813 21.057 1.00 27.38 C +ATOM 433 C GLY A 61 29.434 -14.934 19.621 1.00 27.38 C +ATOM 434 O GLY A 61 28.865 -13.994 19.073 1.00 27.38 O +ATOM 435 N TYR A 62 29.701 -16.081 19.002 1.00 32.05 N +ATOM 436 CA TYR A 62 29.103 -16.506 17.740 1.00 32.05 C +ATOM 437 C TYR A 62 27.573 -16.389 17.835 1.00 32.05 C +ATOM 438 CB TYR A 62 29.517 -17.971 17.480 1.00 32.05 C +ATOM 439 O TYR A 62 26.893 -17.335 18.213 1.00 32.05 O +ATOM 440 CG TYR A 62 30.670 -18.182 16.525 1.00 32.05 C +ATOM 441 CD1 TYR A 62 30.395 -18.636 15.220 1.00 32.05 C +ATOM 442 CD2 TYR A 62 32.002 -18.011 16.948 1.00 32.05 C +ATOM 443 CE1 TYR A 62 31.448 -18.931 14.338 1.00 32.05 C +ATOM 444 CE2 TYR A 62 33.060 -18.308 16.067 1.00 32.05 C +ATOM 445 OH TYR A 62 33.801 -19.082 13.918 1.00 32.05 O +ATOM 446 CZ TYR A 62 32.782 -18.775 14.763 1.00 32.05 C +ATOM 447 N SER A 63 27.007 -15.226 17.522 1.00 37.97 N +ATOM 448 CA SER A 63 25.567 -15.099 17.361 1.00 37.97 C +ATOM 449 C SER A 63 25.269 -15.336 15.890 1.00 37.97 C +ATOM 450 CB SER A 63 25.029 -13.791 17.941 1.00 37.97 C +ATOM 451 O SER A 63 25.197 -14.418 15.066 1.00 37.97 O +ATOM 452 OG SER A 63 23.650 -13.944 18.216 1.00 37.97 O +ATOM 453 N GLU A 64 25.163 -16.618 15.538 1.00 51.19 N +ATOM 454 CA GLU A 64 24.359 -17.015 14.393 1.00 51.19 C +ATOM 455 C GLU A 64 22.938 -16.514 14.662 1.00 51.19 C +ATOM 456 CB GLU A 64 24.403 -18.544 14.173 1.00 51.19 C +ATOM 457 O GLU A 64 22.141 -17.169 15.321 1.00 51.19 O +ATOM 458 CG GLU A 64 25.237 -18.899 12.938 1.00 51.19 C +ATOM 459 CD GLU A 64 25.121 -20.376 12.539 1.00 51.19 C +ATOM 460 OE1 GLU A 64 25.225 -20.608 11.311 1.00 51.19 O +ATOM 461 OE2 GLU A 64 24.908 -21.225 13.426 1.00 51.19 O +ATOM 462 N SER A 65 22.630 -15.307 14.186 1.00 60.56 N +ATOM 463 CA SER A 65 21.252 -14.813 14.150 1.00 60.56 C +ATOM 464 C SER A 65 20.394 -15.880 13.457 1.00 60.56 C +ATOM 465 CB SER A 65 21.135 -13.463 13.423 1.00 60.56 C +ATOM 466 O SER A 65 20.802 -16.342 12.386 1.00 60.56 O +ATOM 467 OG SER A 65 22.158 -13.264 12.452 1.00 60.56 O +ATOM 468 N PRO A 66 19.280 -16.335 14.048 1.00 71.01 N +ATOM 469 CA PRO A 66 18.443 -17.353 13.426 1.00 71.01 C +ATOM 470 C PRO A 66 17.842 -16.828 12.114 1.00 71.01 C +ATOM 471 CB PRO A 66 17.398 -17.735 14.479 1.00 71.01 C +ATOM 472 O PRO A 66 17.709 -15.616 11.915 1.00 71.01 O +ATOM 473 CG PRO A 66 17.323 -16.505 15.383 1.00 71.01 C +ATOM 474 CD PRO A 66 18.738 -15.935 15.337 1.00 71.01 C +ATOM 475 N ASP A 67 17.530 -17.742 11.194 1.00 78.45 N +ATOM 476 CA ASP A 67 16.746 -17.403 10.003 1.00 78.45 C +ATOM 477 C ASP A 67 15.349 -16.949 10.474 1.00 78.45 C +ATOM 478 CB ASP A 67 16.686 -18.602 9.021 1.00 78.45 C +ATOM 479 O ASP A 67 14.710 -17.642 11.262 1.00 78.45 O +ATOM 480 CG ASP A 67 17.989 -18.889 8.238 1.00 78.45 C +ATOM 481 OD1 ASP A 67 18.804 -17.953 8.062 1.00 78.45 O +ATOM 482 OD2 ASP A 67 18.182 -20.037 7.746 1.00 78.45 O +ATOM 483 N LEU A 68 14.894 -15.771 10.031 1.00 82.52 N +ATOM 484 CA LEU A 68 13.600 -15.221 10.448 1.00 82.52 C +ATOM 485 C LEU A 68 12.475 -15.858 9.628 1.00 82.52 C +ATOM 486 CB LEU A 68 13.573 -13.685 10.311 1.00 82.52 C +ATOM 487 O LEU A 68 12.416 -15.682 8.405 1.00 82.52 O +ATOM 488 CG LEU A 68 14.610 -12.921 11.153 1.00 82.52 C +ATOM 489 CD1 LEU A 68 14.523 -11.427 10.821 1.00 82.52 C +ATOM 490 CD2 LEU A 68 14.414 -13.071 12.662 1.00 82.52 C +ATOM 491 N GLU A 69 11.561 -16.548 10.304 1.00 83.31 N +ATOM 492 CA GLU A 69 10.362 -17.125 9.696 1.00 83.31 C +ATOM 493 C GLU A 69 9.300 -16.035 9.494 1.00 83.31 C +ATOM 494 CB GLU A 69 9.884 -18.314 10.536 1.00 83.31 C +ATOM 495 O GLU A 69 8.472 -15.759 10.356 1.00 83.31 O +ATOM 496 CG GLU A 69 8.824 -19.134 9.787 1.00 83.31 C +ATOM 497 CD GLU A 69 8.487 -20.457 10.492 1.00 83.31 C +ATOM 498 OE1 GLU A 69 7.888 -21.318 9.811 1.00 83.31 O +ATOM 499 OE2 GLU A 69 8.869 -20.618 11.673 1.00 83.31 O +ATOM 500 N PHE A 70 9.383 -15.349 8.354 1.00 86.83 N +ATOM 501 CA PHE A 70 8.487 -14.254 7.993 1.00 86.83 C +ATOM 502 C PHE A 70 7.791 -14.530 6.664 1.00 86.83 C +ATOM 503 CB PHE A 70 9.272 -12.940 7.942 1.00 86.83 C +ATOM 504 O PHE A 70 8.444 -14.625 5.615 1.00 86.83 O +ATOM 505 CG PHE A 70 8.482 -11.767 7.388 1.00 86.83 C +ATOM 506 CD1 PHE A 70 8.595 -11.418 6.034 1.00 86.83 C +ATOM 507 CD2 PHE A 70 7.628 -11.020 8.214 1.00 86.83 C +ATOM 508 CE1 PHE A 70 7.886 -10.322 5.527 1.00 86.83 C +ATOM 509 CE2 PHE A 70 6.937 -9.905 7.712 1.00 86.83 C +ATOM 510 CZ PHE A 70 7.053 -9.559 6.360 1.00 86.83 C +ATOM 511 N GLU A 71 6.461 -14.559 6.703 1.00 86.21 N +ATOM 512 CA GLU A 71 5.627 -14.599 5.513 1.00 86.21 C +ATOM 513 C GLU A 71 5.270 -13.181 5.056 1.00 86.21 C +ATOM 514 CB GLU A 71 4.393 -15.474 5.742 1.00 86.21 C +ATOM 515 O GLU A 71 4.603 -12.415 5.748 1.00 86.21 O +ATOM 516 CG GLU A 71 3.652 -15.631 4.408 1.00 86.21 C +ATOM 517 CD GLU A 71 2.522 -16.660 4.437 1.00 86.21 C +ATOM 518 OE1 GLU A 71 2.056 -16.950 3.309 1.00 86.21 O +ATOM 519 OE2 GLU A 71 2.186 -17.149 5.535 1.00 86.21 O +ATOM 520 N TYR A 72 5.729 -12.828 3.854 1.00 90.59 N +ATOM 521 CA TYR A 72 5.361 -11.569 3.221 1.00 90.59 C +ATOM 522 C TYR A 72 3.990 -11.704 2.538 1.00 90.59 C +ATOM 523 CB TYR A 72 6.463 -11.150 2.241 1.00 90.59 C +ATOM 524 O TYR A 72 3.845 -12.513 1.609 1.00 90.59 O +ATOM 525 CG TYR A 72 6.243 -9.774 1.649 1.00 90.59 C +ATOM 526 CD1 TYR A 72 5.491 -9.670 0.471 1.00 90.59 C +ATOM 527 CD2 TYR A 72 6.719 -8.607 2.285 1.00 90.59 C +ATOM 528 CE1 TYR A 72 5.227 -8.410 -0.075 1.00 90.59 C +ATOM 529 CE2 TYR A 72 6.447 -7.337 1.746 1.00 90.59 C +ATOM 530 OH TYR A 72 5.432 -6.036 0.003 1.00 90.59 O +ATOM 531 CZ TYR A 72 5.685 -7.242 0.567 1.00 90.59 C +ATOM 532 N ALA A 73 3.042 -10.865 2.951 1.00 92.14 N +ATOM 533 CA ALA A 73 1.685 -10.747 2.417 1.00 92.14 C +ATOM 534 C ALA A 73 1.296 -9.265 2.252 1.00 92.14 C +ATOM 535 CB ALA A 73 0.735 -11.490 3.363 1.00 92.14 C +ATOM 536 O ALA A 73 2.037 -8.384 2.690 1.00 92.14 O +ATOM 537 N ASP A 74 0.173 -8.986 1.583 1.00 92.89 N +ATOM 538 CA ASP A 74 -0.346 -7.619 1.433 1.00 92.89 C +ATOM 539 C ASP A 74 -0.864 -7.035 2.753 1.00 92.89 C +ATOM 540 CB ASP A 74 -1.451 -7.579 0.369 1.00 92.89 C +ATOM 541 O ASP A 74 -0.802 -5.825 2.922 1.00 92.89 O +ATOM 542 CG ASP A 74 -0.876 -7.685 -1.041 1.00 92.89 C +ATOM 543 OD1 ASP A 74 -0.264 -6.701 -1.515 1.00 92.89 O +ATOM 544 OD2 ASP A 74 -0.983 -8.762 -1.667 1.00 92.89 O +ATOM 545 N THR A 75 -1.314 -7.863 3.696 1.00 93.18 N +ATOM 546 CA THR A 75 -1.798 -7.461 5.027 1.00 93.18 C +ATOM 547 C THR A 75 -1.277 -8.419 6.097 1.00 93.18 C +ATOM 548 CB THR A 75 -3.336 -7.417 5.076 1.00 93.18 C +ATOM 549 O THR A 75 -0.878 -9.543 5.786 1.00 93.18 O +ATOM 550 CG2 THR A 75 -3.912 -6.437 4.051 1.00 93.18 C +ATOM 551 OG1 THR A 75 -3.877 -8.683 4.789 1.00 93.18 O +ATOM 552 N ASP A 76 -1.260 -7.975 7.353 1.00 91.82 N +ATOM 553 CA ASP A 76 -1.036 -8.848 8.507 1.00 91.82 C +ATOM 554 C ASP A 76 -2.340 -9.586 8.883 1.00 91.82 C +ATOM 555 CB ASP A 76 -0.460 -8.001 9.663 1.00 91.82 C +ATOM 556 O ASP A 76 -3.365 -9.484 8.200 1.00 91.82 O +ATOM 557 CG ASP A 76 0.432 -8.776 10.644 1.00 91.82 C +ATOM 558 OD1 ASP A 76 0.306 -10.022 10.726 1.00 91.82 O +ATOM 559 OD2 ASP A 76 1.252 -8.104 11.311 1.00 91.82 O +ATOM 560 N LYS A 77 -2.311 -10.348 9.977 1.00 91.48 N +ATOM 561 CA LYS A 77 -3.482 -11.023 10.545 1.00 91.48 C +ATOM 562 C LYS A 77 -4.545 -10.011 10.980 1.00 91.48 C +ATOM 563 CB LYS A 77 -3.054 -11.889 11.737 1.00 91.48 C +ATOM 564 O LYS A 77 -4.220 -8.937 11.481 1.00 91.48 O +ATOM 565 CG LYS A 77 -2.083 -13.008 11.333 1.00 91.48 C +ATOM 566 CD LYS A 77 -1.693 -13.837 12.560 1.00 91.48 C +ATOM 567 CE LYS A 77 -0.703 -14.931 12.152 1.00 91.48 C +ATOM 568 NZ LYS A 77 -0.275 -15.728 13.327 1.00 91.48 N +ATOM 569 N TRP A 78 -5.813 -10.419 10.896 1.00 92.16 N +ATOM 570 CA TRP A 78 -6.983 -9.601 11.243 1.00 92.16 C +ATOM 571 C TRP A 78 -6.834 -8.840 12.574 1.00 92.16 C +ATOM 572 CB TRP A 78 -8.218 -10.512 11.250 1.00 92.16 C +ATOM 573 O TRP A 78 -6.936 -7.616 12.592 1.00 92.16 O +ATOM 574 CG TRP A 78 -9.481 -9.855 11.701 1.00 92.16 C +ATOM 575 CD1 TRP A 78 -10.300 -9.106 10.928 1.00 92.16 C +ATOM 576 CD2 TRP A 78 -10.077 -9.859 13.036 1.00 92.16 C +ATOM 577 CE2 TRP A 78 -11.264 -9.071 12.997 1.00 92.16 C +ATOM 578 CE3 TRP A 78 -9.743 -10.456 14.271 1.00 92.16 C +ATOM 579 NE1 TRP A 78 -11.354 -8.640 11.690 1.00 92.16 N +ATOM 580 CH2 TRP A 78 -11.701 -9.464 15.344 1.00 92.16 C +ATOM 581 CZ2 TRP A 78 -12.070 -8.869 14.127 1.00 92.16 C +ATOM 582 CZ3 TRP A 78 -10.545 -10.261 15.411 1.00 92.16 C +ATOM 583 N ALA A 79 -6.497 -9.532 13.668 1.00 93.12 N +ATOM 584 CA ALA A 79 -6.345 -8.899 14.980 1.00 93.12 C +ATOM 585 C ALA A 79 -5.218 -7.846 15.013 1.00 93.12 C +ATOM 586 CB ALA A 79 -6.114 -9.996 16.026 1.00 93.12 C +ATOM 587 O ALA A 79 -5.377 -6.793 15.623 1.00 93.12 O +ATOM 588 N ALA A 80 -4.102 -8.085 14.315 1.00 93.32 N +ATOM 589 CA ALA A 80 -2.991 -7.135 14.247 1.00 93.32 C +ATOM 590 C ALA A 80 -3.374 -5.871 13.456 1.00 93.32 C +ATOM 591 CB ALA A 80 -1.771 -7.840 13.641 1.00 93.32 C +ATOM 592 O ALA A 80 -3.084 -4.757 13.888 1.00 93.32 O +ATOM 593 N GLU A 81 -4.076 -6.028 12.331 1.00 94.69 N +ATOM 594 CA GLU A 81 -4.552 -4.901 11.517 1.00 94.69 C +ATOM 595 C GLU A 81 -5.560 -4.025 12.275 1.00 94.69 C +ATOM 596 CB GLU A 81 -5.176 -5.432 10.214 1.00 94.69 C +ATOM 597 O GLU A 81 -5.501 -2.796 12.187 1.00 94.69 O +ATOM 598 CG GLU A 81 -4.150 -6.080 9.266 1.00 94.69 C +ATOM 599 CD GLU A 81 -3.123 -5.086 8.701 1.00 94.69 C +ATOM 600 OE1 GLU A 81 -1.944 -5.451 8.478 1.00 94.69 O +ATOM 601 OE2 GLU A 81 -3.502 -3.941 8.382 1.00 94.69 O +ATOM 602 N LEU A 82 -6.456 -4.635 13.059 1.00 94.98 N +ATOM 603 CA LEU A 82 -7.404 -3.892 13.890 1.00 94.98 C +ATOM 604 C LEU A 82 -6.744 -3.241 15.103 1.00 94.98 C +ATOM 605 CB LEU A 82 -8.536 -4.811 14.352 1.00 94.98 C +ATOM 606 O LEU A 82 -7.051 -2.094 15.428 1.00 94.98 O +ATOM 607 CG LEU A 82 -9.436 -5.352 13.234 1.00 94.98 C +ATOM 608 CD1 LEU A 82 -10.657 -5.959 13.901 1.00 94.98 C +ATOM 609 CD2 LEU A 82 -9.919 -4.258 12.283 1.00 94.98 C +ATOM 610 N SER A 83 -5.807 -3.935 15.744 1.00 95.41 N +ATOM 611 CA SER A 83 -4.986 -3.371 16.812 1.00 95.41 C +ATOM 612 C SER A 83 -4.307 -2.080 16.338 1.00 95.41 C +ATOM 613 CB SER A 83 -3.975 -4.435 17.268 1.00 95.41 C +ATOM 614 O SER A 83 -4.337 -1.066 17.039 1.00 95.41 O +ATOM 615 OG SER A 83 -2.814 -3.860 17.835 1.00 95.41 O +ATOM 616 N GLU A 84 -3.706 -2.066 15.143 1.00 95.64 N +ATOM 617 CA GLU A 84 -2.950 -0.920 14.606 1.00 95.64 C +ATOM 618 C GLU A 84 -3.806 0.331 14.353 1.00 95.64 C +ATOM 619 CB GLU A 84 -2.182 -1.361 13.351 1.00 95.64 C +ATOM 620 O GLU A 84 -3.302 1.461 14.466 1.00 95.64 O +ATOM 621 CG GLU A 84 -0.979 -2.232 13.755 1.00 95.64 C +ATOM 622 CD GLU A 84 -0.181 -2.801 12.574 1.00 95.64 C +ATOM 623 OE1 GLU A 84 0.693 -3.662 12.830 1.00 95.64 O +ATOM 624 OE2 GLU A 84 -0.270 -2.298 11.429 1.00 95.64 O +ATOM 625 N LEU A 85 -5.108 0.149 14.110 1.00 97.06 N +ATOM 626 CA LEU A 85 -6.058 1.245 13.948 1.00 97.06 C +ATOM 627 C LEU A 85 -6.121 2.124 15.205 1.00 97.06 C +ATOM 628 CB LEU A 85 -7.438 0.655 13.601 1.00 97.06 C +ATOM 629 O LEU A 85 -6.084 3.357 15.102 1.00 97.06 O +ATOM 630 CG LEU A 85 -8.534 1.703 13.341 1.00 97.06 C +ATOM 631 CD1 LEU A 85 -8.192 2.599 12.148 1.00 97.06 C +ATOM 632 CD2 LEU A 85 -9.862 0.995 13.085 1.00 97.06 C +ATOM 633 N TYR A 86 -6.142 1.514 16.391 1.00 97.41 N +ATOM 634 CA TYR A 86 -6.320 2.213 17.663 1.00 97.41 C +ATOM 635 C TYR A 86 -4.983 2.525 18.347 1.00 97.41 C +ATOM 636 CB TYR A 86 -7.290 1.438 18.563 1.00 97.41 C +ATOM 637 O TYR A 86 -4.030 1.741 18.335 1.00 97.41 O +ATOM 638 CG TYR A 86 -8.644 1.212 17.913 1.00 97.41 C +ATOM 639 CD1 TYR A 86 -9.582 2.262 17.838 1.00 97.41 C +ATOM 640 CD2 TYR A 86 -8.949 -0.043 17.351 1.00 97.41 C +ATOM 641 CE1 TYR A 86 -10.814 2.061 17.185 1.00 97.41 C +ATOM 642 CE2 TYR A 86 -10.185 -0.252 16.715 1.00 97.41 C +ATOM 643 OH TYR A 86 -12.291 0.608 15.976 1.00 97.41 O +ATOM 644 CZ TYR A 86 -11.110 0.804 16.616 1.00 97.41 C +ATOM 645 N SER A 87 -4.881 3.731 18.897 1.00 95.69 N +ATOM 646 CA SER A 87 -3.829 4.098 19.851 1.00 95.69 C +ATOM 647 C SER A 87 -4.240 3.619 21.248 1.00 95.69 C +ATOM 648 CB SER A 87 -3.598 5.615 19.824 1.00 95.69 C +ATOM 649 O SER A 87 -5.424 3.620 21.581 1.00 95.69 O +ATOM 650 OG SER A 87 -3.271 6.076 18.515 1.00 95.69 O +ATOM 651 N TYR A 88 -3.296 3.262 22.116 1.00 94.83 N +ATOM 652 CA TYR A 88 -3.617 2.826 23.483 1.00 94.83 C +ATOM 653 C TYR A 88 -4.195 3.947 24.357 1.00 94.83 C +ATOM 654 CB TYR A 88 -2.378 2.256 24.173 1.00 94.83 C +ATOM 655 O TYR A 88 -4.776 3.673 25.413 1.00 94.83 O +ATOM 656 CG TYR A 88 -1.702 1.096 23.482 1.00 94.83 C +ATOM 657 CD1 TYR A 88 -2.451 0.020 22.963 1.00 94.83 C +ATOM 658 CD2 TYR A 88 -0.299 1.080 23.402 1.00 94.83 C +ATOM 659 CE1 TYR A 88 -1.793 -1.054 22.336 1.00 94.83 C +ATOM 660 CE2 TYR A 88 0.360 0.023 22.759 1.00 94.83 C +ATOM 661 OH TYR A 88 0.275 -2.018 21.566 1.00 94.83 O +ATOM 662 CZ TYR A 88 -0.390 -1.040 22.220 1.00 94.83 C +ATOM 663 N THR A 89 -4.022 5.203 23.939 1.00 93.47 N +ATOM 664 CA THR A 89 -4.682 6.378 24.523 1.00 93.47 C +ATOM 665 C THR A 89 -6.187 6.419 24.209 1.00 93.47 C +ATOM 666 CB THR A 89 -3.994 7.669 24.040 1.00 93.47 C +ATOM 667 O THR A 89 -6.945 6.986 24.987 1.00 93.47 O +ATOM 668 CG2 THR A 89 -4.396 8.883 24.870 1.00 93.47 C +ATOM 669 OG1 THR A 89 -2.591 7.564 24.160 1.00 93.47 O +ATOM 670 N GLU A 90 -6.649 5.765 23.134 1.00 94.91 N +ATOM 671 CA GLU A 90 -8.076 5.681 22.765 1.00 94.91 C +ATOM 672 C GLU A 90 -8.850 4.638 23.598 1.00 94.91 C +ATOM 673 CB GLU A 90 -8.252 5.389 21.253 1.00 94.91 C +ATOM 674 O GLU A 90 -10.064 4.540 23.466 1.00 94.91 O +ATOM 675 CG GLU A 90 -7.728 6.488 20.311 1.00 94.91 C +ATOM 676 CD GLU A 90 -7.890 6.111 18.820 1.00 94.91 C +ATOM 677 OE1 GLU A 90 -8.936 6.394 18.192 1.00 94.91 O +ATOM 678 OE2 GLU A 90 -6.946 5.547 18.215 1.00 94.91 O +ATOM 679 N GLY A 91 -8.192 3.869 24.476 1.00 93.12 N +ATOM 680 CA GLY A 91 -8.822 2.790 25.256 1.00 93.12 C +ATOM 681 C GLY A 91 -10.144 3.165 25.959 1.00 93.12 C +ATOM 682 O GLY A 91 -11.125 2.435 25.813 1.00 93.12 O +ATOM 683 N PRO A 92 -10.237 4.310 26.666 1.00 94.13 N +ATOM 684 CA PRO A 92 -11.490 4.746 27.289 1.00 94.13 C +ATOM 685 C PRO A 92 -12.635 4.992 26.292 1.00 94.13 C +ATOM 686 CB PRO A 92 -11.137 6.036 28.041 1.00 94.13 C +ATOM 687 O PRO A 92 -13.808 4.910 26.660 1.00 94.13 O +ATOM 688 CG PRO A 92 -9.637 5.909 28.301 1.00 94.13 C +ATOM 689 CD PRO A 92 -9.147 5.197 27.045 1.00 94.13 C +ATOM 690 N GLU A 93 -12.319 5.277 25.025 1.00 96.07 N +ATOM 691 CA GLU A 93 -13.322 5.558 24.001 1.00 96.07 C +ATOM 692 C GLU A 93 -14.137 4.319 23.610 1.00 96.07 C +ATOM 693 CB GLU A 93 -12.705 6.206 22.750 1.00 96.07 C +ATOM 694 O GLU A 93 -15.286 4.477 23.204 1.00 96.07 O +ATOM 695 CG GLU A 93 -11.970 7.537 23.020 1.00 96.07 C +ATOM 696 CD GLU A 93 -11.829 8.402 21.753 1.00 96.07 C +ATOM 697 OE1 GLU A 93 -10.822 9.128 21.586 1.00 96.07 O +ATOM 698 OE2 GLU A 93 -12.808 8.443 20.968 1.00 96.07 O +ATOM 699 N PHE A 94 -13.620 3.094 23.787 1.00 97.10 N +ATOM 700 CA PHE A 94 -14.393 1.871 23.525 1.00 97.10 C +ATOM 701 C PHE A 94 -15.659 1.809 24.392 1.00 97.10 C +ATOM 702 CB PHE A 94 -13.519 0.628 23.765 1.00 97.10 C +ATOM 703 O PHE A 94 -16.764 1.606 23.883 1.00 97.10 O +ATOM 704 CG PHE A 94 -12.363 0.455 22.799 1.00 97.10 C +ATOM 705 CD1 PHE A 94 -12.610 0.304 21.422 1.00 97.10 C +ATOM 706 CD2 PHE A 94 -11.042 0.380 23.279 1.00 97.10 C +ATOM 707 CE1 PHE A 94 -11.537 0.122 20.529 1.00 97.10 C +ATOM 708 CE2 PHE A 94 -9.971 0.204 22.387 1.00 97.10 C +ATOM 709 CZ PHE A 94 -10.218 0.084 21.010 1.00 97.10 C +ATOM 710 N LEU A 95 -15.521 2.059 25.698 1.00 96.40 N +ATOM 711 CA LEU A 95 -16.654 2.092 26.628 1.00 96.40 C +ATOM 712 C LEU A 95 -17.584 3.276 26.353 1.00 96.40 C +ATOM 713 CB LEU A 95 -16.136 2.148 28.075 1.00 96.40 C +ATOM 714 O LEU A 95 -18.800 3.147 26.484 1.00 96.40 O +ATOM 715 CG LEU A 95 -15.411 0.877 28.550 1.00 96.40 C +ATOM 716 CD1 LEU A 95 -14.874 1.108 29.962 1.00 96.40 C +ATOM 717 CD2 LEU A 95 -16.338 -0.342 28.578 1.00 96.40 C +ATOM 718 N MET A 96 -17.031 4.416 25.932 1.00 97.16 N +ATOM 719 CA MET A 96 -17.829 5.577 25.539 1.00 97.16 C +ATOM 720 C MET A 96 -18.707 5.271 24.319 1.00 97.16 C +ATOM 721 CB MET A 96 -16.897 6.764 25.268 1.00 97.16 C +ATOM 722 O MET A 96 -19.890 5.604 24.320 1.00 97.16 O +ATOM 723 CG MET A 96 -17.650 8.084 25.093 1.00 97.16 C +ATOM 724 SD MET A 96 -18.531 8.652 26.576 1.00 97.16 S +ATOM 725 CE MET A 96 -18.395 10.440 26.323 1.00 97.16 C +ATOM 726 N ASN A 97 -18.156 4.594 23.306 1.00 98.03 N +ATOM 727 CA ASN A 97 -18.900 4.187 22.113 1.00 98.03 C +ATOM 728 C ASN A 97 -20.050 3.244 22.472 1.00 98.03 C +ATOM 729 CB ASN A 97 -17.948 3.529 21.103 1.00 98.03 C +ATOM 730 O ASN A 97 -21.189 3.469 22.060 1.00 98.03 O +ATOM 731 CG ASN A 97 -16.854 4.433 20.583 1.00 98.03 C +ATOM 732 ND2 ASN A 97 -15.843 3.834 20.000 1.00 98.03 N +ATOM 733 OD1 ASN A 97 -16.894 5.657 20.669 1.00 98.03 O +ATOM 734 N ARG A 98 -19.762 2.241 23.311 1.00 97.52 N +ATOM 735 CA ARG A 98 -20.767 1.322 23.852 1.00 97.52 C +ATOM 736 C ARG A 98 -21.881 2.069 24.579 1.00 97.52 C +ATOM 737 CB ARG A 98 -20.068 0.314 24.771 1.00 97.52 C +ATOM 738 O ARG A 98 -23.052 1.823 24.315 1.00 97.52 O +ATOM 739 CG ARG A 98 -21.078 -0.637 25.416 1.00 97.52 C +ATOM 740 CD ARG A 98 -20.376 -1.668 26.295 1.00 97.52 C +ATOM 741 NE ARG A 98 -21.390 -2.385 27.067 1.00 97.52 N +ATOM 742 NH1 ARG A 98 -20.178 -4.164 27.876 1.00 97.52 N +ATOM 743 NH2 ARG A 98 -22.410 -4.038 28.141 1.00 97.52 N +ATOM 744 CZ ARG A 98 -21.303 -3.527 27.701 1.00 97.52 C +ATOM 745 N LYS A 99 -21.528 3.003 25.465 1.00 97.75 N +ATOM 746 CA LYS A 99 -22.505 3.796 26.219 1.00 97.75 C +ATOM 747 C LYS A 99 -23.423 4.595 25.292 1.00 97.75 C +ATOM 748 CB LYS A 99 -21.761 4.693 27.215 1.00 97.75 C +ATOM 749 O LYS A 99 -24.631 4.587 25.498 1.00 97.75 O +ATOM 750 CG LYS A 99 -22.747 5.524 28.042 1.00 97.75 C +ATOM 751 CD LYS A 99 -22.014 6.384 29.070 1.00 97.75 C +ATOM 752 CE LYS A 99 -23.062 7.291 29.710 1.00 97.75 C +ATOM 753 NZ LYS A 99 -22.491 8.164 30.754 1.00 97.75 N +ATOM 754 N CYS A 100 -22.871 5.252 24.269 1.00 97.43 N +ATOM 755 CA CYS A 100 -23.676 5.987 23.292 1.00 97.43 C +ATOM 756 C CYS A 100 -24.665 5.078 22.551 1.00 97.43 C +ATOM 757 CB CYS A 100 -22.757 6.701 22.290 1.00 97.43 C +ATOM 758 O CYS A 100 -25.807 5.479 22.346 1.00 97.43 O +ATOM 759 SG CYS A 100 -21.863 8.063 23.095 1.00 97.43 S +ATOM 760 N PHE A 101 -24.249 3.860 22.189 1.00 97.53 N +ATOM 761 CA PHE A 101 -25.145 2.876 21.585 1.00 97.53 C +ATOM 762 C PHE A 101 -26.236 2.416 22.553 1.00 97.53 C +ATOM 763 CB PHE A 101 -24.332 1.687 21.067 1.00 97.53 C +ATOM 764 O PHE A 101 -27.405 2.447 22.197 1.00 97.53 O +ATOM 765 CG PHE A 101 -25.197 0.552 20.564 1.00 97.53 C +ATOM 766 CD1 PHE A 101 -25.475 -0.541 21.407 1.00 97.53 C +ATOM 767 CD2 PHE A 101 -25.741 0.599 19.267 1.00 97.53 C +ATOM 768 CE1 PHE A 101 -26.287 -1.591 20.950 1.00 97.53 C +ATOM 769 CE2 PHE A 101 -26.557 -0.452 18.813 1.00 97.53 C +ATOM 770 CZ PHE A 101 -26.824 -1.544 19.655 1.00 97.53 C +ATOM 771 N GLU A 102 -25.887 2.020 23.778 1.00 96.00 N +ATOM 772 CA GLU A 102 -26.863 1.513 24.751 1.00 96.00 C +ATOM 773 C GLU A 102 -27.907 2.571 25.145 1.00 96.00 C +ATOM 774 CB GLU A 102 -26.143 1.010 26.012 1.00 96.00 C +ATOM 775 O GLU A 102 -29.072 2.230 25.349 1.00 96.00 O +ATOM 776 CG GLU A 102 -25.364 -0.304 25.811 1.00 96.00 C +ATOM 777 CD GLU A 102 -24.675 -0.793 27.101 1.00 96.00 C +ATOM 778 OE1 GLU A 102 -24.080 -1.901 27.087 1.00 96.00 O +ATOM 779 OE2 GLU A 102 -24.726 -0.087 28.133 1.00 96.00 O +ATOM 780 N GLU A 103 -27.509 3.845 25.244 1.00 94.76 N +ATOM 781 CA GLU A 103 -28.428 4.961 25.506 1.00 94.76 C +ATOM 782 C GLU A 103 -29.469 5.120 24.388 1.00 94.76 C +ATOM 783 CB GLU A 103 -27.650 6.280 25.704 1.00 94.76 C +ATOM 784 O GLU A 103 -30.647 5.285 24.695 1.00 94.76 O +ATOM 785 CG GLU A 103 -26.992 6.395 27.092 1.00 94.76 C +ATOM 786 CD GLU A 103 -26.176 7.689 27.321 1.00 94.76 C +ATOM 787 OE1 GLU A 103 -25.620 7.829 28.440 1.00 94.76 O +ATOM 788 OE2 GLU A 103 -26.079 8.568 26.426 1.00 94.76 O +ATOM 789 N ASP A 104 -29.059 5.037 23.119 1.00 93.35 N +ATOM 790 CA ASP A 104 -29.968 5.108 21.966 1.00 93.35 C +ATOM 791 C ASP A 104 -30.826 3.839 21.837 1.00 93.35 C +ATOM 792 CB ASP A 104 -29.139 5.350 20.696 1.00 93.35 C +ATOM 793 O ASP A 104 -32.051 3.893 21.716 1.00 93.35 O +ATOM 794 CG ASP A 104 -30.041 5.570 19.479 1.00 93.35 C +ATOM 795 OD1 ASP A 104 -30.525 6.716 19.340 1.00 93.35 O +ATOM 796 OD2 ASP A 104 -30.232 4.602 18.708 1.00 93.35 O +ATOM 797 N PHE A 105 -30.193 2.673 21.965 1.00 95.22 N +ATOM 798 CA PHE A 105 -30.822 1.369 21.794 1.00 95.22 C +ATOM 799 C PHE A 105 -31.966 1.140 22.792 1.00 95.22 C +ATOM 800 CB PHE A 105 -29.730 0.301 21.918 1.00 95.22 C +ATOM 801 O PHE A 105 -33.052 0.698 22.409 1.00 95.22 O +ATOM 802 CG PHE A 105 -30.196 -1.085 21.552 1.00 95.22 C +ATOM 803 CD1 PHE A 105 -30.536 -2.011 22.552 1.00 95.22 C +ATOM 804 CD2 PHE A 105 -30.299 -1.444 20.198 1.00 95.22 C +ATOM 805 CE1 PHE A 105 -30.955 -3.299 22.190 1.00 95.22 C +ATOM 806 CE2 PHE A 105 -30.729 -2.731 19.839 1.00 95.22 C +ATOM 807 CZ PHE A 105 -31.039 -3.669 20.840 1.00 95.22 C +ATOM 808 N ARG A 106 -31.776 1.523 24.064 1.00 93.35 N +ATOM 809 CA ARG A 106 -32.792 1.371 25.123 1.00 93.35 C +ATOM 810 C ARG A 106 -34.042 2.227 24.925 1.00 93.35 C +ATOM 811 CB ARG A 106 -32.172 1.690 26.487 1.00 93.35 C +ATOM 812 O ARG A 106 -35.070 1.921 25.523 1.00 93.35 O +ATOM 813 CG ARG A 106 -31.273 0.555 26.985 1.00 93.35 C +ATOM 814 CD ARG A 106 -30.647 0.973 28.316 1.00 93.35 C +ATOM 815 NE ARG A 106 -29.701 -0.042 28.804 1.00 93.35 N +ATOM 816 NH1 ARG A 106 -29.284 0.908 30.847 1.00 93.35 N +ATOM 817 NH2 ARG A 106 -28.141 -0.905 30.212 1.00 93.35 N +ATOM 818 CZ ARG A 106 -29.052 -0.013 29.951 1.00 93.35 C +ATOM 819 N ILE A 107 -33.983 3.284 24.111 1.00 91.65 N +ATOM 820 CA ILE A 107 -35.162 4.111 23.801 1.00 91.65 C +ATOM 821 C ILE A 107 -36.161 3.320 22.945 1.00 91.65 C +ATOM 822 CB ILE A 107 -34.728 5.427 23.108 1.00 91.65 C +ATOM 823 O ILE A 107 -37.369 3.537 23.031 1.00 91.65 O +ATOM 824 CG1 ILE A 107 -33.868 6.272 24.075 1.00 91.65 C +ATOM 825 CG2 ILE A 107 -35.937 6.257 22.635 1.00 91.65 C +ATOM 826 CD1 ILE A 107 -33.157 7.457 23.409 1.00 91.65 C +ATOM 827 N HIS A 108 -35.664 2.394 22.126 1.00 88.74 N +ATOM 828 CA HIS A 108 -36.454 1.719 21.098 1.00 88.74 C +ATOM 829 C HIS A 108 -36.631 0.223 21.337 1.00 88.74 C +ATOM 830 CB HIS A 108 -35.766 1.975 19.761 1.00 88.74 C +ATOM 831 O HIS A 108 -37.598 -0.361 20.850 1.00 88.74 O +ATOM 832 CG HIS A 108 -35.697 3.440 19.430 1.00 88.74 C +ATOM 833 CD2 HIS A 108 -34.569 4.214 19.335 1.00 88.74 C +ATOM 834 ND1 HIS A 108 -36.781 4.260 19.215 1.00 88.74 N +ATOM 835 CE1 HIS A 108 -36.320 5.496 18.972 1.00 88.74 C +ATOM 836 NE2 HIS A 108 -34.985 5.510 19.015 1.00 88.74 N +ATOM 837 N VAL A 109 -35.706 -0.397 22.066 1.00 88.24 N +ATOM 838 CA VAL A 109 -35.731 -1.817 22.399 1.00 88.24 C +ATOM 839 C VAL A 109 -35.560 -1.952 23.899 1.00 88.24 C +ATOM 840 CB VAL A 109 -34.640 -2.595 21.648 1.00 88.24 C +ATOM 841 O VAL A 109 -34.488 -1.723 24.455 1.00 88.24 O +ATOM 842 CG1 VAL A 109 -34.705 -4.089 21.963 1.00 88.24 C +ATOM 843 CG2 VAL A 109 -34.819 -2.443 20.140 1.00 88.24 C +ATOM 844 N THR A 110 -36.642 -2.340 24.559 1.00 83.33 N +ATOM 845 CA THR A 110 -36.634 -2.675 25.980 1.00 83.33 C +ATOM 846 C THR A 110 -36.302 -4.156 26.152 1.00 83.33 C +ATOM 847 CB THR A 110 -37.980 -2.312 26.624 1.00 83.33 C +ATOM 848 O THR A 110 -36.913 -5.003 25.498 1.00 83.33 O +ATOM 849 CG2 THR A 110 -38.200 -0.796 26.632 1.00 83.33 C +ATOM 850 OG1 THR A 110 -39.036 -2.893 25.889 1.00 83.33 O +ATOM 851 N ASP A 111 -35.352 -4.458 27.038 1.00 85.40 N +ATOM 852 CA ASP A 111 -35.047 -5.806 27.550 1.00 85.40 C +ATOM 853 C ASP A 111 -34.560 -6.855 26.536 1.00 85.40 C +ATOM 854 CB ASP A 111 -36.205 -6.319 28.422 1.00 85.40 C +ATOM 855 O ASP A 111 -34.721 -8.054 26.762 1.00 85.40 O +ATOM 856 CG ASP A 111 -36.604 -5.321 29.506 1.00 85.40 C +ATOM 857 OD1 ASP A 111 -35.688 -4.691 30.086 1.00 85.40 O +ATOM 858 OD2 ASP A 111 -37.825 -5.169 29.728 1.00 85.40 O +ATOM 859 N LYS A 112 -33.924 -6.434 25.440 1.00 92.87 N +ATOM 860 CA LYS A 112 -33.187 -7.343 24.549 1.00 92.87 C +ATOM 861 C LYS A 112 -31.758 -6.883 24.339 1.00 92.87 C +ATOM 862 CB LYS A 112 -33.893 -7.519 23.204 1.00 92.87 C +ATOM 863 O LYS A 112 -31.444 -5.709 24.526 1.00 92.87 O +ATOM 864 CG LYS A 112 -35.259 -8.194 23.349 1.00 92.87 C +ATOM 865 CD LYS A 112 -35.787 -8.520 21.954 1.00 92.87 C +ATOM 866 CE LYS A 112 -37.099 -9.292 22.050 1.00 92.87 C +ATOM 867 NZ LYS A 112 -37.461 -9.821 20.715 1.00 92.87 N +ATOM 868 N LYS A 113 -30.910 -7.814 23.927 1.00 93.27 N +ATOM 869 CA LYS A 113 -29.549 -7.553 23.449 1.00 93.27 C +ATOM 870 C LYS A 113 -29.519 -7.361 21.935 1.00 93.27 C +ATOM 871 CB LYS A 113 -28.676 -8.722 23.885 1.00 93.27 C +ATOM 872 O LYS A 113 -30.430 -7.826 21.249 1.00 93.27 O +ATOM 873 CG LYS A 113 -28.513 -8.778 25.404 1.00 93.27 C +ATOM 874 CD LYS A 113 -27.540 -9.905 25.727 1.00 93.27 C +ATOM 875 CE LYS A 113 -27.409 -10.063 27.236 1.00 93.27 C +ATOM 876 NZ LYS A 113 -26.531 -11.216 27.527 1.00 93.27 N +ATOM 877 N TRP A 114 -28.472 -6.724 21.404 1.00 95.98 N +ATOM 878 CA TRP A 114 -28.266 -6.633 19.951 1.00 95.98 C +ATOM 879 C TRP A 114 -28.260 -8.030 19.330 1.00 95.98 C +ATOM 880 CB TRP A 114 -26.947 -5.909 19.652 1.00 95.98 C +ATOM 881 O TRP A 114 -29.024 -8.314 18.418 1.00 95.98 O +ATOM 882 CG TRP A 114 -26.613 -5.788 18.194 1.00 95.98 C +ATOM 883 CD1 TRP A 114 -25.704 -6.528 17.515 1.00 95.98 C +ATOM 884 CD2 TRP A 114 -27.193 -4.880 17.211 1.00 95.98 C +ATOM 885 CE2 TRP A 114 -26.543 -5.088 15.959 1.00 95.98 C +ATOM 886 CE3 TRP A 114 -28.207 -3.900 17.252 1.00 95.98 C +ATOM 887 NE1 TRP A 114 -25.655 -6.113 16.196 1.00 95.98 N +ATOM 888 CH2 TRP A 114 -27.855 -3.350 14.897 1.00 95.98 C +ATOM 889 CZ2 TRP A 114 -26.859 -4.340 14.815 1.00 95.98 C +ATOM 890 CZ3 TRP A 114 -28.528 -3.136 16.115 1.00 95.98 C +ATOM 891 N THR A 115 -27.504 -8.943 19.934 1.00 94.21 N +ATOM 892 CA THR A 115 -27.373 -10.342 19.500 1.00 94.21 C +ATOM 893 C THR A 115 -28.674 -11.162 19.494 1.00 94.21 C +ATOM 894 CB THR A 115 -26.319 -11.051 20.365 1.00 94.21 C +ATOM 895 O THR A 115 -28.718 -12.225 18.875 1.00 94.21 O +ATOM 896 CG2 THR A 115 -24.905 -10.521 20.109 1.00 94.21 C +ATOM 897 OG1 THR A 115 -26.573 -10.844 21.739 1.00 94.21 O +ATOM 898 N GLU A 116 -29.742 -10.685 20.141 1.00 94.48 N +ATOM 899 CA GLU A 116 -31.052 -11.354 20.229 1.00 94.48 C +ATOM 900 C GLU A 116 -32.073 -10.835 19.201 1.00 94.48 C +ATOM 901 CB GLU A 116 -31.613 -11.166 21.647 1.00 94.48 C +ATOM 902 O GLU A 116 -33.195 -11.350 19.124 1.00 94.48 O +ATOM 903 CG GLU A 116 -30.805 -11.890 22.738 1.00 94.48 C +ATOM 904 CD GLU A 116 -31.163 -11.421 24.159 1.00 94.48 C +ATOM 905 OE1 GLU A 116 -30.547 -11.945 25.118 1.00 94.48 O +ATOM 906 OE2 GLU A 116 -31.995 -10.491 24.295 1.00 94.48 O +ATOM 907 N LEU A 117 -31.725 -9.796 18.437 1.00 95.46 N +ATOM 908 CA LEU A 117 -32.602 -9.220 17.425 1.00 95.46 C +ATOM 909 C LEU A 117 -32.575 -10.017 16.118 1.00 95.46 C +ATOM 910 CB LEU A 117 -32.228 -7.753 17.173 1.00 95.46 C +ATOM 911 O LEU A 117 -31.570 -10.617 15.733 1.00 95.46 O +ATOM 912 CG LEU A 117 -32.371 -6.797 18.366 1.00 95.46 C +ATOM 913 CD1 LEU A 117 -32.126 -5.373 17.862 1.00 95.46 C +ATOM 914 CD2 LEU A 117 -33.758 -6.843 19.015 1.00 95.46 C +ATOM 915 N ASP A 118 -33.690 -9.980 15.388 1.00 95.25 N +ATOM 916 CA ASP A 118 -33.733 -10.508 14.026 1.00 95.25 C +ATOM 917 C ASP A 118 -33.097 -9.537 13.006 1.00 95.25 C +ATOM 918 CB ASP A 118 -35.158 -10.963 13.665 1.00 95.25 C +ATOM 919 O ASP A 118 -32.817 -8.368 13.283 1.00 95.25 O +ATOM 920 CG ASP A 118 -36.153 -9.819 13.464 1.00 95.25 C +ATOM 921 OD1 ASP A 118 -35.829 -8.903 12.675 1.00 95.25 O +ATOM 922 OD2 ASP A 118 -37.265 -9.884 14.030 1.00 95.25 O +ATOM 923 N THR A 119 -32.846 -10.018 11.786 1.00 95.22 N +ATOM 924 CA THR A 119 -32.213 -9.221 10.720 1.00 95.22 C +ATOM 925 C THR A 119 -33.018 -7.976 10.327 1.00 95.22 C +ATOM 926 CB THR A 119 -31.967 -10.102 9.486 1.00 95.22 C +ATOM 927 O THR A 119 -32.420 -6.948 10.006 1.00 95.22 O +ATOM 928 CG2 THR A 119 -31.175 -9.408 8.380 1.00 95.22 C +ATOM 929 OG1 THR A 119 -31.214 -11.234 9.866 1.00 95.22 O +ATOM 930 N ASN A 120 -34.353 -8.013 10.389 1.00 96.09 N +ATOM 931 CA ASN A 120 -35.176 -6.844 10.067 1.00 96.09 C +ATOM 932 C ASN A 120 -35.057 -5.780 11.161 1.00 96.09 C +ATOM 933 CB ASN A 120 -36.639 -7.269 9.865 1.00 96.09 C +ATOM 934 O ASN A 120 -34.906 -4.599 10.858 1.00 96.09 O +ATOM 935 CG ASN A 120 -36.849 -8.088 8.609 1.00 96.09 C +ATOM 936 ND2 ASN A 120 -37.773 -9.019 8.635 1.00 96.09 N +ATOM 937 OD1 ASN A 120 -36.213 -7.895 7.588 1.00 96.09 O +ATOM 938 N GLN A 121 -35.053 -6.195 12.427 1.00 96.09 N +ATOM 939 CA GLN A 121 -34.863 -5.309 13.572 1.00 96.09 C +ATOM 940 C GLN A 121 -33.479 -4.653 13.567 1.00 96.09 C +ATOM 941 CB GLN A 121 -35.068 -6.110 14.860 1.00 96.09 C +ATOM 942 O GLN A 121 -33.377 -3.447 13.816 1.00 96.09 O +ATOM 943 CG GLN A 121 -36.528 -6.532 15.041 1.00 96.09 C +ATOM 944 CD GLN A 121 -36.741 -7.303 16.336 1.00 96.09 C +ATOM 945 NE2 GLN A 121 -37.770 -6.957 17.080 1.00 96.09 N +ATOM 946 OE1 GLN A 121 -35.990 -8.176 16.747 1.00 96.09 O +ATOM 947 N HIS A 122 -32.438 -5.417 13.220 1.00 97.28 N +ATOM 948 CA HIS A 122 -31.094 -4.893 12.985 1.00 97.28 C +ATOM 949 C HIS A 122 -31.092 -3.807 11.903 1.00 97.28 C +ATOM 950 CB HIS A 122 -30.168 -6.042 12.571 1.00 97.28 C +ATOM 951 O HIS A 122 -30.573 -2.713 12.129 1.00 97.28 O +ATOM 952 CG HIS A 122 -29.785 -6.977 13.679 1.00 97.28 C +ATOM 953 CD2 HIS A 122 -29.329 -6.612 14.911 1.00 97.28 C +ATOM 954 ND1 HIS A 122 -29.713 -8.351 13.611 1.00 97.28 N +ATOM 955 CE1 HIS A 122 -29.202 -8.795 14.770 1.00 97.28 C +ATOM 956 NE2 HIS A 122 -28.932 -7.765 15.571 1.00 97.28 N +ATOM 957 N ARG A 123 -31.728 -4.072 10.754 1.00 97.28 N +ATOM 958 CA ARG A 123 -31.847 -3.115 9.646 1.00 97.28 C +ATOM 959 C ARG A 123 -32.564 -1.837 10.063 1.00 97.28 C +ATOM 960 CB ARG A 123 -32.558 -3.806 8.477 1.00 97.28 C +ATOM 961 O ARG A 123 -32.069 -0.750 9.788 1.00 97.28 O +ATOM 962 CG ARG A 123 -32.414 -3.030 7.165 1.00 97.28 C +ATOM 963 CD ARG A 123 -33.325 -3.671 6.111 1.00 97.28 C +ATOM 964 NE ARG A 123 -32.816 -3.441 4.749 1.00 97.28 N +ATOM 965 NH1 ARG A 123 -32.389 -5.630 4.147 1.00 97.28 N +ATOM 966 NH2 ARG A 123 -31.840 -3.996 2.782 1.00 97.28 N +ATOM 967 CZ ARG A 123 -32.371 -4.354 3.908 1.00 97.28 C +ATOM 968 N THR A 124 -33.684 -1.955 10.773 1.00 96.51 N +ATOM 969 CA THR A 124 -34.428 -0.796 11.282 1.00 96.51 C +ATOM 970 C THR A 124 -33.586 0.051 12.235 1.00 96.51 C +ATOM 971 CB THR A 124 -35.711 -1.247 11.994 1.00 96.51 C +ATOM 972 O THR A 124 -33.637 1.275 12.160 1.00 96.51 O +ATOM 973 CG2 THR A 124 -36.576 -0.079 12.466 1.00 96.51 C +ATOM 974 OG1 THR A 124 -36.521 -2.008 11.130 1.00 96.51 O +ATOM 975 N HIS A 125 -32.792 -0.567 13.117 1.00 96.51 N +ATOM 976 CA HIS A 125 -31.891 0.186 13.996 1.00 96.51 C +ATOM 977 C HIS A 125 -30.753 0.854 13.234 1.00 96.51 C +ATOM 978 CB HIS A 125 -31.334 -0.707 15.109 1.00 96.51 C +ATOM 979 O HIS A 125 -30.471 2.021 13.486 1.00 96.51 O +ATOM 980 CG HIS A 125 -32.225 -0.657 16.310 1.00 96.51 C +ATOM 981 CD2 HIS A 125 -31.997 0.025 17.473 1.00 96.51 C +ATOM 982 ND1 HIS A 125 -33.504 -1.147 16.352 1.00 96.51 N +ATOM 983 CE1 HIS A 125 -34.041 -0.783 17.521 1.00 96.51 C +ATOM 984 NE2 HIS A 125 -33.177 -0.037 18.222 1.00 96.51 N +ATOM 985 N ALA A 126 -30.130 0.150 12.288 1.00 96.98 N +ATOM 986 CA ALA A 126 -29.065 0.715 11.467 1.00 96.98 C +ATOM 987 C ALA A 126 -29.559 1.922 10.648 1.00 96.98 C +ATOM 988 CB ALA A 126 -28.489 -0.402 10.590 1.00 96.98 C +ATOM 989 O ALA A 126 -28.891 2.951 10.630 1.00 96.98 O +ATOM 990 N MET A 127 -30.757 1.837 10.056 1.00 96.88 N +ATOM 991 CA MET A 127 -31.397 2.965 9.363 1.00 96.88 C +ATOM 992 C MET A 127 -31.672 4.138 10.308 1.00 96.88 C +ATOM 993 CB MET A 127 -32.706 2.507 8.704 1.00 96.88 C +ATOM 994 O MET A 127 -31.358 5.271 9.976 1.00 96.88 O +ATOM 995 CG MET A 127 -32.448 1.640 7.470 1.00 96.88 C +ATOM 996 SD MET A 127 -33.947 0.897 6.769 1.00 96.88 S +ATOM 997 CE MET A 127 -33.253 0.273 5.219 1.00 96.88 C +ATOM 998 N ARG A 128 -32.166 3.885 11.526 1.00 95.57 N +ATOM 999 CA ARG A 128 -32.406 4.962 12.499 1.00 95.57 C +ATOM 1000 C ARG A 128 -31.118 5.663 12.932 1.00 95.57 C +ATOM 1001 CB ARG A 128 -33.144 4.398 13.713 1.00 95.57 C +ATOM 1002 O ARG A 128 -31.099 6.883 13.077 1.00 95.57 O +ATOM 1003 CG ARG A 128 -33.660 5.542 14.599 1.00 95.57 C +ATOM 1004 CD ARG A 128 -34.273 5.040 15.903 1.00 95.57 C +ATOM 1005 NE ARG A 128 -35.342 4.046 15.666 1.00 95.57 N +ATOM 1006 NH1 ARG A 128 -34.372 2.329 16.818 1.00 95.57 N +ATOM 1007 NH2 ARG A 128 -36.357 2.016 15.822 1.00 95.57 N +ATOM 1008 CZ ARG A 128 -35.355 2.802 16.106 1.00 95.57 C +ATOM 1009 N LEU A 129 -30.046 4.902 13.155 1.00 96.17 N +ATOM 1010 CA LEU A 129 -28.734 5.480 13.445 1.00 96.17 C +ATOM 1011 C LEU A 129 -28.236 6.315 12.258 1.00 96.17 C +ATOM 1012 CB LEU A 129 -27.731 4.367 13.795 1.00 96.17 C +ATOM 1013 O LEU A 129 -27.648 7.371 12.471 1.00 96.17 O +ATOM 1014 CG LEU A 129 -27.949 3.682 15.157 1.00 96.17 C +ATOM 1015 CD1 LEU A 129 -26.965 2.517 15.297 1.00 96.17 C +ATOM 1016 CD2 LEU A 129 -27.713 4.636 16.329 1.00 96.17 C +ATOM 1017 N LEU A 130 -28.503 5.886 11.023 1.00 95.97 N +ATOM 1018 CA LEU A 130 -28.178 6.661 9.828 1.00 95.97 C +ATOM 1019 C LEU A 130 -28.966 7.980 9.772 1.00 95.97 C +ATOM 1020 CB LEU A 130 -28.398 5.779 8.588 1.00 95.97 C +ATOM 1021 O LEU A 130 -28.349 9.030 9.628 1.00 95.97 O +ATOM 1022 CG LEU A 130 -27.833 6.375 7.291 1.00 95.97 C +ATOM 1023 CD1 LEU A 130 -26.317 6.555 7.375 1.00 95.97 C +ATOM 1024 CD2 LEU A 130 -28.129 5.415 6.142 1.00 95.97 C +ATOM 1025 N ASP A 131 -30.277 7.961 10.023 1.00 94.96 N +ATOM 1026 CA ASP A 131 -31.098 9.182 10.115 1.00 94.96 C +ATOM 1027 C ASP A 131 -30.573 10.130 11.216 1.00 94.96 C +ATOM 1028 CB ASP A 131 -32.561 8.820 10.439 1.00 94.96 C +ATOM 1029 O ASP A 131 -30.559 11.355 11.084 1.00 94.96 O +ATOM 1030 CG ASP A 131 -33.287 7.936 9.416 1.00 94.96 C +ATOM 1031 OD1 ASP A 131 -32.867 7.887 8.242 1.00 94.96 O +ATOM 1032 OD2 ASP A 131 -34.295 7.317 9.839 1.00 94.96 O +ATOM 1033 N GLY A 132 -30.082 9.565 12.325 1.00 94.53 N +ATOM 1034 CA GLY A 132 -29.474 10.316 13.422 1.00 94.53 C +ATOM 1035 C GLY A 132 -28.162 11.025 13.055 1.00 94.53 C +ATOM 1036 O GLY A 132 -27.786 11.992 13.728 1.00 94.53 O +ATOM 1037 N LEU A 133 -27.467 10.585 11.998 1.00 94.70 N +ATOM 1038 CA LEU A 133 -26.265 11.250 11.491 1.00 94.70 C +ATOM 1039 C LEU A 133 -26.577 12.550 10.737 1.00 94.70 C +ATOM 1040 CB LEU A 133 -25.456 10.299 10.590 1.00 94.70 C +ATOM 1041 O LEU A 133 -25.728 13.442 10.714 1.00 94.70 O +ATOM 1042 CG LEU A 133 -24.623 9.220 11.299 1.00 94.70 C +ATOM 1043 CD1 LEU A 133 -23.870 8.410 10.238 1.00 94.70 C +ATOM 1044 CD2 LEU A 133 -23.586 9.817 12.258 1.00 94.70 C +ATOM 1045 N GLU A 134 -27.784 12.703 10.190 1.00 91.10 N +ATOM 1046 CA GLU A 134 -28.200 13.896 9.435 1.00 91.10 C +ATOM 1047 C GLU A 134 -28.521 15.102 10.339 1.00 91.10 C +ATOM 1048 CB GLU A 134 -29.402 13.558 8.544 1.00 91.10 C +ATOM 1049 O GLU A 134 -28.725 16.229 9.881 1.00 91.10 O +ATOM 1050 CG GLU A 134 -29.102 12.433 7.539 1.00 91.10 C +ATOM 1051 CD GLU A 134 -30.245 12.217 6.534 1.00 91.10 C +ATOM 1052 OE1 GLU A 134 -30.009 11.474 5.557 1.00 91.10 O +ATOM 1053 OE2 GLU A 134 -31.328 12.824 6.723 1.00 91.10 O +ATOM 1054 N VAL A 135 -28.534 14.904 11.661 1.00 90.58 N +ATOM 1055 CA VAL A 135 -28.820 15.964 12.632 1.00 90.58 C +ATOM 1056 C VAL A 135 -27.757 17.069 12.569 1.00 90.58 C +ATOM 1057 CB VAL A 135 -28.971 15.384 14.051 1.00 90.58 C +ATOM 1058 O VAL A 135 -26.549 16.832 12.656 1.00 90.58 O +ATOM 1059 CG1 VAL A 135 -29.229 16.481 15.098 1.00 90.58 C +ATOM 1060 CG2 VAL A 135 -30.152 14.408 14.127 1.00 90.58 C +ATOM 1061 N THR A 136 -28.210 18.325 12.514 1.00 86.20 N +ATOM 1062 CA THR A 136 -27.334 19.510 12.428 1.00 86.20 C +ATOM 1063 C THR A 136 -26.469 19.714 13.676 1.00 86.20 C +ATOM 1064 CB THR A 136 -28.162 20.781 12.180 1.00 86.20 C +ATOM 1065 O THR A 136 -25.321 20.155 13.575 1.00 86.20 O +ATOM 1066 CG2 THR A 136 -28.864 20.760 10.824 1.00 86.20 C +ATOM 1067 OG1 THR A 136 -29.165 20.922 13.164 1.00 86.20 O +ATOM 1068 N ALA A 137 -26.986 19.363 14.857 1.00 93.36 N +ATOM 1069 CA ALA A 137 -26.291 19.501 16.134 1.00 93.36 C +ATOM 1070 C ALA A 137 -25.096 18.534 16.248 1.00 93.36 C +ATOM 1071 CB ALA A 137 -27.297 19.305 17.276 1.00 93.36 C +ATOM 1072 O ALA A 137 -25.274 17.330 16.444 1.00 93.36 O +ATOM 1073 N ARG A 138 -23.875 19.088 16.213 1.00 91.59 N +ATOM 1074 CA ARG A 138 -22.606 18.336 16.225 1.00 91.59 C +ATOM 1075 C ARG A 138 -22.496 17.320 17.365 1.00 91.59 C +ATOM 1076 CB ARG A 138 -21.429 19.326 16.245 1.00 91.59 C +ATOM 1077 O ARG A 138 -22.147 16.176 17.115 1.00 91.59 O +ATOM 1078 CG ARG A 138 -20.067 18.613 16.190 1.00 91.59 C +ATOM 1079 CD ARG A 138 -18.927 19.630 16.193 1.00 91.59 C +ATOM 1080 NE ARG A 138 -17.625 18.957 16.323 1.00 91.59 N +ATOM 1081 NH1 ARG A 138 -16.394 20.811 16.897 1.00 91.59 N +ATOM 1082 NH2 ARG A 138 -15.403 18.822 16.760 1.00 91.59 N +ATOM 1083 CZ ARG A 138 -16.484 19.529 16.652 1.00 91.59 C +ATOM 1084 N GLU A 139 -22.822 17.702 18.600 1.00 93.96 N +ATOM 1085 CA GLU A 139 -22.707 16.790 19.751 1.00 93.96 C +ATOM 1086 C GLU A 139 -23.638 15.578 19.643 1.00 93.96 C +ATOM 1087 CB GLU A 139 -23.043 17.523 21.052 1.00 93.96 C +ATOM 1088 O GLU A 139 -23.247 14.462 19.983 1.00 93.96 O +ATOM 1089 CG GLU A 139 -22.005 18.583 21.439 1.00 93.96 C +ATOM 1090 CD GLU A 139 -22.323 19.234 22.794 1.00 93.96 C +ATOM 1091 OE1 GLU A 139 -21.499 20.068 23.223 1.00 93.96 O +ATOM 1092 OE2 GLU A 139 -23.387 18.909 23.373 1.00 93.96 O +ATOM 1093 N LYS A 140 -24.866 15.780 19.147 1.00 94.78 N +ATOM 1094 CA LYS A 140 -25.820 14.685 18.931 1.00 94.78 C +ATOM 1095 C LYS A 140 -25.326 13.762 17.824 1.00 94.78 C +ATOM 1096 CB LYS A 140 -27.218 15.221 18.599 1.00 94.78 C +ATOM 1097 O LYS A 140 -25.272 12.554 18.028 1.00 94.78 O +ATOM 1098 CG LYS A 140 -27.865 15.949 19.785 1.00 94.78 C +ATOM 1099 CD LYS A 140 -29.313 16.314 19.437 1.00 94.78 C +ATOM 1100 CE LYS A 140 -30.004 17.000 20.619 1.00 94.78 C +ATOM 1101 NZ LYS A 140 -31.422 17.302 20.298 1.00 94.78 N +ATOM 1102 N ARG A 141 -24.879 14.341 16.708 1.00 95.89 N +ATOM 1103 CA ARG A 141 -24.301 13.598 15.587 1.00 95.89 C +ATOM 1104 C ARG A 141 -23.085 12.772 16.011 1.00 95.89 C +ATOM 1105 CB ARG A 141 -23.975 14.600 14.475 1.00 95.89 C +ATOM 1106 O ARG A 141 -22.990 11.606 15.648 1.00 95.89 O +ATOM 1107 CG ARG A 141 -23.460 13.901 13.213 1.00 95.89 C +ATOM 1108 CD ARG A 141 -23.356 14.885 12.049 1.00 95.89 C +ATOM 1109 NE ARG A 141 -22.405 15.986 12.322 1.00 95.89 N +ATOM 1110 NH1 ARG A 141 -23.885 17.744 12.154 1.00 95.89 N +ATOM 1111 NH2 ARG A 141 -21.716 18.142 12.493 1.00 95.89 N +ATOM 1112 CZ ARG A 141 -22.679 17.277 12.321 1.00 95.89 C +ATOM 1113 N LEU A 142 -22.201 13.322 16.847 1.00 96.29 N +ATOM 1114 CA LEU A 142 -21.049 12.589 17.379 1.00 96.29 C +ATOM 1115 C LEU A 142 -21.470 11.399 18.254 1.00 96.29 C +ATOM 1116 CB LEU A 142 -20.129 13.557 18.145 1.00 96.29 C +ATOM 1117 O LEU A 142 -20.868 10.334 18.146 1.00 96.29 O +ATOM 1118 CG LEU A 142 -18.882 12.885 18.755 1.00 96.29 C +ATOM 1119 CD1 LEU A 142 -17.984 12.234 17.701 1.00 96.29 C +ATOM 1120 CD2 LEU A 142 -18.054 13.922 19.513 1.00 96.29 C +ATOM 1121 N LYS A 143 -22.501 11.541 19.100 1.00 97.41 N +ATOM 1122 CA LYS A 143 -23.030 10.410 19.886 1.00 97.41 C +ATOM 1123 C LYS A 143 -23.546 9.288 18.985 1.00 97.41 C +ATOM 1124 CB LYS A 143 -24.152 10.859 20.830 1.00 97.41 C +ATOM 1125 O LYS A 143 -23.227 8.128 19.229 1.00 97.41 O +ATOM 1126 CG LYS A 143 -23.644 11.669 22.026 1.00 97.41 C +ATOM 1127 CD LYS A 143 -24.825 11.965 22.955 1.00 97.41 C +ATOM 1128 CE LYS A 143 -24.369 12.723 24.202 1.00 97.41 C +ATOM 1129 NZ LYS A 143 -25.431 12.693 25.238 1.00 97.41 N +ATOM 1130 N VAL A 144 -24.275 9.633 17.927 1.00 97.58 N +ATOM 1131 CA VAL A 144 -24.774 8.658 16.947 1.00 97.58 C +ATOM 1132 C VAL A 144 -23.618 8.001 16.186 1.00 97.58 C +ATOM 1133 CB VAL A 144 -25.773 9.326 15.991 1.00 97.58 C +ATOM 1134 O VAL A 144 -23.559 6.778 16.094 1.00 97.58 O +ATOM 1135 CG1 VAL A 144 -26.249 8.342 14.931 1.00 97.58 C +ATOM 1136 CG2 VAL A 144 -27.013 9.827 16.744 1.00 97.58 C +ATOM 1137 N ALA A 145 -22.630 8.775 15.733 1.00 98.16 N +ATOM 1138 CA ALA A 145 -21.433 8.235 15.088 1.00 98.16 C +ATOM 1139 C ALA A 145 -20.661 7.278 16.014 1.00 98.16 C +ATOM 1140 CB ALA A 145 -20.556 9.406 14.626 1.00 98.16 C +ATOM 1141 O ALA A 145 -20.186 6.232 15.577 1.00 98.16 O +ATOM 1142 N ARG A 146 -20.579 7.586 17.315 1.00 98.38 N +ATOM 1143 CA ARG A 146 -20.001 6.685 18.325 1.00 98.38 C +ATOM 1144 C ARG A 146 -20.806 5.396 18.489 1.00 98.38 C +ATOM 1145 CB ARG A 146 -19.874 7.414 19.667 1.00 98.38 C +ATOM 1146 O ARG A 146 -20.202 4.333 18.613 1.00 98.38 O +ATOM 1147 CG ARG A 146 -18.665 8.352 19.707 1.00 98.38 C +ATOM 1148 CD ARG A 146 -18.473 8.867 21.139 1.00 98.38 C +ATOM 1149 NE ARG A 146 -17.285 9.735 21.258 1.00 98.38 N +ATOM 1150 NH1 ARG A 146 -15.631 8.100 21.260 1.00 98.38 N +ATOM 1151 NH2 ARG A 146 -15.043 10.182 21.390 1.00 98.38 N +ATOM 1152 CZ ARG A 146 -16.022 9.337 21.306 1.00 98.38 C +ATOM 1153 N ALA A 147 -22.135 5.472 18.449 1.00 98.27 N +ATOM 1154 CA ALA A 147 -22.991 4.290 18.472 1.00 98.27 C +ATOM 1155 C ALA A 147 -22.763 3.400 17.237 1.00 98.27 C +ATOM 1156 CB ALA A 147 -24.453 4.732 18.603 1.00 98.27 C +ATOM 1157 O ALA A 147 -22.568 2.193 17.376 1.00 98.27 O +ATOM 1158 N ILE A 148 -22.681 3.995 16.041 1.00 98.55 N +ATOM 1159 CA ILE A 148 -22.348 3.276 14.799 1.00 98.55 C +ATOM 1160 C ILE A 148 -20.953 2.653 14.890 1.00 98.55 C +ATOM 1161 CB ILE A 148 -22.467 4.210 13.575 1.00 98.55 C +ATOM 1162 O ILE A 148 -20.771 1.504 14.493 1.00 98.55 O +ATOM 1163 CG1 ILE A 148 -23.944 4.616 13.378 1.00 98.55 C +ATOM 1164 CG2 ILE A 148 -21.934 3.532 12.295 1.00 98.55 C +ATOM 1165 CD1 ILE A 148 -24.138 5.749 12.370 1.00 98.55 C +ATOM 1166 N LEU A 149 -19.970 3.362 15.453 1.00 98.61 N +ATOM 1167 CA LEU A 149 -18.633 2.812 15.663 1.00 98.61 C +ATOM 1168 C LEU A 149 -18.652 1.601 16.601 1.00 98.61 C +ATOM 1169 CB LEU A 149 -17.677 3.919 16.136 1.00 98.61 C +ATOM 1170 O LEU A 149 -17.967 0.628 16.313 1.00 98.61 O +ATOM 1171 CG LEU A 149 -16.241 3.438 16.420 1.00 98.61 C +ATOM 1172 CD1 LEU A 149 -15.566 2.742 15.235 1.00 98.61 C +ATOM 1173 CD2 LEU A 149 -15.363 4.634 16.792 1.00 98.61 C +ATOM 1174 N TYR A 150 -19.450 1.608 17.670 1.00 98.59 N +ATOM 1175 CA TYR A 150 -19.602 0.426 18.526 1.00 98.59 C +ATOM 1176 C TYR A 150 -20.205 -0.772 17.774 1.00 98.59 C +ATOM 1177 CB TYR A 150 -20.460 0.779 19.741 1.00 98.59 C +ATOM 1178 O TYR A 150 -19.730 -1.901 17.917 1.00 98.59 O +ATOM 1179 CG TYR A 150 -20.730 -0.409 20.637 1.00 98.59 C +ATOM 1180 CD1 TYR A 150 -22.021 -0.963 20.699 1.00 98.59 C +ATOM 1181 CD2 TYR A 150 -19.680 -0.987 21.373 1.00 98.59 C +ATOM 1182 CE1 TYR A 150 -22.279 -2.069 21.530 1.00 98.59 C +ATOM 1183 CE2 TYR A 150 -19.928 -2.110 22.185 1.00 98.59 C +ATOM 1184 OH TYR A 150 -21.461 -3.719 23.068 1.00 98.59 O +ATOM 1185 CZ TYR A 150 -21.230 -2.641 22.277 1.00 98.59 C +ATOM 1186 N VAL A 151 -21.208 -0.527 16.924 1.00 98.22 N +ATOM 1187 CA VAL A 151 -21.795 -1.562 16.058 1.00 98.22 C +ATOM 1188 C VAL A 151 -20.747 -2.102 15.079 1.00 98.22 C +ATOM 1189 CB VAL A 151 -23.050 -1.027 15.338 1.00 98.22 C +ATOM 1190 O VAL A 151 -20.551 -3.314 14.988 1.00 98.22 O +ATOM 1191 CG1 VAL A 151 -23.609 -2.017 14.313 1.00 98.22 C +ATOM 1192 CG2 VAL A 151 -24.167 -0.733 16.345 1.00 98.22 C +ATOM 1193 N ALA A 152 -19.998 -1.219 14.415 1.00 98.41 N +ATOM 1194 CA ALA A 152 -18.897 -1.582 13.523 1.00 98.41 C +ATOM 1195 C ALA A 152 -17.762 -2.325 14.252 1.00 98.41 C +ATOM 1196 CB ALA A 152 -18.384 -0.304 12.850 1.00 98.41 C +ATOM 1197 O ALA A 152 -17.121 -3.187 13.664 1.00 98.41 O +ATOM 1198 N GLN A 153 -17.550 -2.057 15.544 1.00 98.07 N +ATOM 1199 CA GLN A 153 -16.643 -2.788 16.440 1.00 98.07 C +ATOM 1200 C GLN A 153 -17.193 -4.170 16.858 1.00 98.07 C +ATOM 1201 CB GLN A 153 -16.287 -1.899 17.649 1.00 98.07 C +ATOM 1202 O GLN A 153 -16.688 -4.799 17.780 1.00 98.07 O +ATOM 1203 CG GLN A 153 -15.317 -0.773 17.266 1.00 98.07 C +ATOM 1204 CD GLN A 153 -15.104 0.268 18.366 1.00 98.07 C +ATOM 1205 NE2 GLN A 153 -13.956 0.905 18.367 1.00 98.07 N +ATOM 1206 OE1 GLN A 153 -15.917 0.558 19.234 1.00 98.07 O +ATOM 1207 N GLY A 154 -18.237 -4.680 16.207 1.00 97.29 N +ATOM 1208 CA GLY A 154 -18.756 -6.022 16.471 1.00 97.29 C +ATOM 1209 C GLY A 154 -19.456 -6.169 17.816 1.00 97.29 C +ATOM 1210 O GLY A 154 -19.511 -7.277 18.339 1.00 97.29 O +ATOM 1211 N THR A 155 -19.982 -5.072 18.382 1.00 96.95 N +ATOM 1212 CA THR A 155 -20.811 -5.103 19.604 1.00 96.95 C +ATOM 1213 C THR A 155 -20.176 -5.922 20.734 1.00 96.95 C +ATOM 1214 CB THR A 155 -22.267 -5.518 19.305 1.00 96.95 C +ATOM 1215 O THR A 155 -20.828 -6.721 21.405 1.00 96.95 O +ATOM 1216 CG2 THR A 155 -22.986 -4.407 18.543 1.00 96.95 C +ATOM 1217 OG1 THR A 155 -22.338 -6.668 18.489 1.00 96.95 O +ATOM 1218 N PHE A 156 -18.870 -5.725 20.931 1.00 96.62 N +ATOM 1219 CA PHE A 156 -18.018 -6.559 21.783 1.00 96.62 C +ATOM 1220 C PHE A 156 -18.510 -6.716 23.227 1.00 96.62 C +ATOM 1221 CB PHE A 156 -16.600 -5.968 21.780 1.00 96.62 C +ATOM 1222 O PHE A 156 -18.182 -7.700 23.877 1.00 96.62 O +ATOM 1223 CG PHE A 156 -16.530 -4.534 22.281 1.00 96.62 C +ATOM 1224 CD1 PHE A 156 -16.404 -3.475 21.364 1.00 96.62 C +ATOM 1225 CD2 PHE A 156 -16.607 -4.255 23.660 1.00 96.62 C +ATOM 1226 CE1 PHE A 156 -16.364 -2.147 21.821 1.00 96.62 C +ATOM 1227 CE2 PHE A 156 -16.580 -2.927 24.118 1.00 96.62 C +ATOM 1228 CZ PHE A 156 -16.465 -1.874 23.196 1.00 96.62 C +ATOM 1229 N GLY A 157 -19.311 -5.776 23.742 1.00 95.31 N +ATOM 1230 CA GLY A 157 -19.845 -5.827 25.102 1.00 95.31 C +ATOM 1231 C GLY A 157 -20.831 -6.971 25.352 1.00 95.31 C +ATOM 1232 O GLY A 157 -21.171 -7.224 26.508 1.00 95.31 O +ATOM 1233 N GLU A 158 -21.285 -7.632 24.287 1.00 94.33 N +ATOM 1234 CA GLU A 158 -22.147 -8.816 24.317 1.00 94.33 C +ATOM 1235 C GLU A 158 -21.407 -10.107 23.921 1.00 94.33 C +ATOM 1236 CB GLU A 158 -23.359 -8.589 23.399 1.00 94.33 C +ATOM 1237 O GLU A 158 -22.013 -11.175 23.926 1.00 94.33 O +ATOM 1238 CG GLU A 158 -24.192 -7.354 23.782 1.00 94.33 C +ATOM 1239 CD GLU A 158 -25.452 -7.192 22.919 1.00 94.33 C +ATOM 1240 OE1 GLU A 158 -26.114 -6.139 23.043 1.00 94.33 O +ATOM 1241 OE2 GLU A 158 -25.818 -8.131 22.173 1.00 94.33 O +ATOM 1242 N CYS A 159 -20.115 -10.020 23.588 1.00 95.63 N +ATOM 1243 CA CYS A 159 -19.302 -11.146 23.131 1.00 95.63 C +ATOM 1244 C CYS A 159 -18.490 -11.760 24.281 1.00 95.63 C +ATOM 1245 CB CYS A 159 -18.382 -10.676 21.996 1.00 95.63 C +ATOM 1246 O CYS A 159 -18.083 -11.073 25.216 1.00 95.63 O +ATOM 1247 SG CYS A 159 -19.350 -10.088 20.574 1.00 95.63 S +ATOM 1248 N SER A 160 -18.213 -13.057 24.179 1.00 93.87 N +ATOM 1249 CA SER A 160 -17.421 -13.840 25.138 1.00 93.87 C +ATOM 1250 C SER A 160 -16.023 -14.209 24.627 1.00 93.87 C +ATOM 1251 CB SER A 160 -18.202 -15.104 25.502 1.00 93.87 C +ATOM 1252 O SER A 160 -15.177 -14.661 25.398 1.00 93.87 O +ATOM 1253 OG SER A 160 -18.334 -15.974 24.392 1.00 93.87 O +ATOM 1254 N SER A 161 -15.766 -14.025 23.329 1.00 95.95 N +ATOM 1255 CA SER A 161 -14.487 -14.341 22.689 1.00 95.95 C +ATOM 1256 C SER A 161 -14.175 -13.394 21.528 1.00 95.95 C +ATOM 1257 CB SER A 161 -14.491 -15.793 22.199 1.00 95.95 C +ATOM 1258 O SER A 161 -15.074 -12.796 20.936 1.00 95.95 O +ATOM 1259 OG SER A 161 -15.394 -15.968 21.124 1.00 95.95 O +ATOM 1260 N GLU A 162 -12.899 -13.298 21.146 1.00 94.86 N +ATOM 1261 CA GLU A 162 -12.477 -12.514 19.975 1.00 94.86 C +ATOM 1262 C GLU A 162 -13.094 -13.029 18.662 1.00 94.86 C +ATOM 1263 CB GLU A 162 -10.947 -12.534 19.846 1.00 94.86 C +ATOM 1264 O GLU A 162 -13.398 -12.239 17.769 1.00 94.86 O +ATOM 1265 CG GLU A 162 -10.216 -11.932 21.059 1.00 94.86 C +ATOM 1266 CD GLU A 162 -8.697 -11.812 20.835 1.00 94.86 C +ATOM 1267 OE1 GLU A 162 -7.969 -11.713 21.845 1.00 94.86 O +ATOM 1268 OE2 GLU A 162 -8.267 -11.776 19.658 1.00 94.86 O +ATOM 1269 N ALA A 163 -13.335 -14.341 18.555 1.00 94.89 N +ATOM 1270 CA ALA A 163 -13.976 -14.948 17.389 1.00 94.89 C +ATOM 1271 C ALA A 163 -15.440 -14.497 17.237 1.00 94.89 C +ATOM 1272 CB ALA A 163 -13.872 -16.473 17.520 1.00 94.89 C +ATOM 1273 O ALA A 163 -15.900 -14.238 16.124 1.00 94.89 O +ATOM 1274 N GLU A 164 -16.165 -14.344 18.351 1.00 95.84 N +ATOM 1275 CA GLU A 164 -17.516 -13.772 18.334 1.00 95.84 C +ATOM 1276 C GLU A 164 -17.493 -12.302 17.915 1.00 95.84 C +ATOM 1277 CB GLU A 164 -18.197 -13.917 19.699 1.00 95.84 C +ATOM 1278 O GLU A 164 -18.288 -11.913 17.058 1.00 95.84 O +ATOM 1279 CG GLU A 164 -18.686 -15.350 19.943 1.00 95.84 C +ATOM 1280 CD GLU A 164 -19.388 -15.509 21.298 1.00 95.84 C +ATOM 1281 OE1 GLU A 164 -20.000 -16.573 21.512 1.00 95.84 O +ATOM 1282 OE2 GLU A 164 -19.248 -14.614 22.165 1.00 95.84 O +ATOM 1283 N VAL A 165 -16.543 -11.509 18.431 1.00 97.08 N +ATOM 1284 CA VAL A 165 -16.361 -10.109 18.007 1.00 97.08 C +ATOM 1285 C VAL A 165 -16.107 -10.032 16.504 1.00 97.08 C +ATOM 1286 CB VAL A 165 -15.211 -9.416 18.769 1.00 97.08 C +ATOM 1287 O VAL A 165 -16.711 -9.206 15.822 1.00 97.08 O +ATOM 1288 CG1 VAL A 165 -14.982 -7.978 18.279 1.00 97.08 C +ATOM 1289 CG2 VAL A 165 -15.506 -9.341 20.268 1.00 97.08 C +ATOM 1290 N GLN A 166 -15.256 -10.906 15.962 1.00 95.35 N +ATOM 1291 CA GLN A 166 -14.978 -10.964 14.528 1.00 95.35 C +ATOM 1292 C GLN A 166 -16.233 -11.294 13.709 1.00 95.35 C +ATOM 1293 CB GLN A 166 -13.870 -11.996 14.274 1.00 95.35 C +ATOM 1294 O GLN A 166 -16.504 -10.638 12.701 1.00 95.35 O +ATOM 1295 CG GLN A 166 -13.419 -11.985 12.807 1.00 95.35 C +ATOM 1296 CD GLN A 166 -12.232 -12.901 12.537 1.00 95.35 C +ATOM 1297 NE2 GLN A 166 -11.606 -12.780 11.387 1.00 95.35 N +ATOM 1298 OE1 GLN A 166 -11.853 -13.760 13.316 1.00 95.35 O +ATOM 1299 N SER A 167 -17.013 -12.287 14.145 1.00 94.75 N +ATOM 1300 CA SER A 167 -18.253 -12.695 13.477 1.00 94.75 C +ATOM 1301 C SER A 167 -19.286 -11.565 13.464 1.00 94.75 C +ATOM 1302 CB SER A 167 -18.815 -13.942 14.166 1.00 94.75 C +ATOM 1303 O SER A 167 -19.834 -11.230 12.409 1.00 94.75 O +ATOM 1304 OG SER A 167 -20.011 -14.360 13.536 1.00 94.75 O +ATOM 1305 N TRP A 168 -19.522 -10.932 14.617 1.00 96.78 N +ATOM 1306 CA TRP A 168 -20.468 -9.823 14.735 1.00 96.78 C +ATOM 1307 C TRP A 168 -19.995 -8.575 14.007 1.00 96.78 C +ATOM 1308 CB TRP A 168 -20.758 -9.526 16.206 1.00 96.78 C +ATOM 1309 O TRP A 168 -20.799 -7.940 13.334 1.00 96.78 O +ATOM 1310 CG TRP A 168 -21.770 -10.459 16.776 1.00 96.78 C +ATOM 1311 CD1 TRP A 168 -21.545 -11.415 17.703 1.00 96.78 C +ATOM 1312 CD2 TRP A 168 -23.186 -10.547 16.435 1.00 96.78 C +ATOM 1313 CE2 TRP A 168 -23.756 -11.628 17.169 1.00 96.78 C +ATOM 1314 CE3 TRP A 168 -24.043 -9.815 15.583 1.00 96.78 C +ATOM 1315 NE1 TRP A 168 -22.716 -12.109 17.940 1.00 96.78 N +ATOM 1316 CH2 TRP A 168 -25.942 -11.215 16.214 1.00 96.78 C +ATOM 1317 CZ2 TRP A 168 -25.112 -11.971 17.060 1.00 96.78 C +ATOM 1318 CZ3 TRP A 168 -25.409 -10.140 15.481 1.00 96.78 C +ATOM 1319 N MET A 169 -18.701 -8.256 14.055 1.00 97.14 N +ATOM 1320 CA MET A 169 -18.119 -7.185 13.246 1.00 97.14 C +ATOM 1321 C MET A 169 -18.408 -7.426 11.769 1.00 97.14 C +ATOM 1322 CB MET A 169 -16.612 -7.094 13.512 1.00 97.14 C +ATOM 1323 O MET A 169 -18.930 -6.541 11.100 1.00 97.14 O +ATOM 1324 CG MET A 169 -15.895 -6.133 12.557 1.00 97.14 C +ATOM 1325 SD MET A 169 -14.143 -5.880 12.936 1.00 97.14 S +ATOM 1326 CE MET A 169 -14.287 -4.976 14.494 1.00 97.14 C +ATOM 1327 N ARG A 170 -18.142 -8.636 11.264 1.00 95.77 N +ATOM 1328 CA ARG A 170 -18.395 -8.969 9.859 1.00 95.77 C +ATOM 1329 C ARG A 170 -19.860 -8.773 9.482 1.00 95.77 C +ATOM 1330 CB ARG A 170 -17.887 -10.386 9.569 1.00 95.77 C +ATOM 1331 O ARG A 170 -20.141 -8.076 8.510 1.00 95.77 O +ATOM 1332 CG ARG A 170 -17.921 -10.676 8.065 1.00 95.77 C +ATOM 1333 CD ARG A 170 -17.239 -12.015 7.750 1.00 95.77 C +ATOM 1334 NE ARG A 170 -16.974 -12.165 6.308 1.00 95.77 N +ATOM 1335 NH1 ARG A 170 -15.274 -10.607 6.110 1.00 95.77 N +ATOM 1336 NH2 ARG A 170 -15.907 -11.738 4.354 1.00 95.77 N +ATOM 1337 CZ ARG A 170 -16.062 -11.514 5.610 1.00 95.77 C +ATOM 1338 N TYR A 171 -20.781 -9.334 10.261 1.00 96.60 N +ATOM 1339 CA TYR A 171 -22.216 -9.168 10.031 1.00 96.60 C +ATOM 1340 C TYR A 171 -22.642 -7.691 10.066 1.00 96.60 C +ATOM 1341 CB TYR A 171 -22.981 -9.997 11.071 1.00 96.60 C +ATOM 1342 O TYR A 171 -23.287 -7.211 9.133 1.00 96.60 O +ATOM 1343 CG TYR A 171 -24.478 -9.761 11.042 1.00 96.60 C +ATOM 1344 CD1 TYR A 171 -25.057 -8.863 11.956 1.00 96.60 C +ATOM 1345 CD2 TYR A 171 -25.283 -10.403 10.082 1.00 96.60 C +ATOM 1346 CE1 TYR A 171 -26.434 -8.588 11.912 1.00 96.60 C +ATOM 1347 CE2 TYR A 171 -26.667 -10.135 10.033 1.00 96.60 C +ATOM 1348 OH TYR A 171 -28.573 -8.971 10.915 1.00 96.60 O +ATOM 1349 CZ TYR A 171 -27.240 -9.226 10.948 1.00 96.60 C +ATOM 1350 N ASN A 172 -22.231 -6.961 11.103 1.00 97.79 N +ATOM 1351 CA ASN A 172 -22.586 -5.561 11.307 1.00 97.79 C +ATOM 1352 C ASN A 172 -22.029 -4.662 10.194 1.00 97.79 C +ATOM 1353 CB ASN A 172 -22.073 -5.109 12.685 1.00 97.79 C +ATOM 1354 O ASN A 172 -22.716 -3.748 9.754 1.00 97.79 O +ATOM 1355 CG ASN A 172 -22.810 -5.713 13.875 1.00 97.79 C +ATOM 1356 ND2 ASN A 172 -22.279 -5.537 15.061 1.00 97.79 N +ATOM 1357 OD1 ASN A 172 -23.870 -6.308 13.776 1.00 97.79 O +ATOM 1358 N ILE A 173 -20.818 -4.921 9.694 1.00 98.02 N +ATOM 1359 CA ILE A 173 -20.242 -4.152 8.585 1.00 98.02 C +ATOM 1360 C ILE A 173 -21.051 -4.335 7.298 1.00 98.02 C +ATOM 1361 CB ILE A 173 -18.753 -4.508 8.390 1.00 98.02 C +ATOM 1362 O ILE A 173 -21.358 -3.343 6.638 1.00 98.02 O +ATOM 1363 CG1 ILE A 173 -17.863 -3.968 9.536 1.00 98.02 C +ATOM 1364 CG2 ILE A 173 -18.247 -4.008 7.028 1.00 98.02 C +ATOM 1365 CD1 ILE A 173 -17.805 -2.446 9.695 1.00 98.02 C +ATOM 1366 N PHE A 174 -21.436 -5.567 6.949 1.00 97.71 N +ATOM 1367 CA PHE A 174 -22.277 -5.793 5.769 1.00 97.71 C +ATOM 1368 C PHE A 174 -23.667 -5.169 5.924 1.00 97.71 C +ATOM 1369 CB PHE A 174 -22.361 -7.288 5.440 1.00 97.71 C +ATOM 1370 O PHE A 174 -24.185 -4.623 4.955 1.00 97.71 O +ATOM 1371 CG PHE A 174 -21.165 -7.795 4.656 1.00 97.71 C +ATOM 1372 CD1 PHE A 174 -20.988 -7.401 3.316 1.00 97.71 C +ATOM 1373 CD2 PHE A 174 -20.222 -8.646 5.257 1.00 97.71 C +ATOM 1374 CE1 PHE A 174 -19.877 -7.854 2.583 1.00 97.71 C +ATOM 1375 CE2 PHE A 174 -19.098 -9.082 4.535 1.00 97.71 C +ATOM 1376 CZ PHE A 174 -18.923 -8.685 3.198 1.00 97.71 C +ATOM 1377 N LEU A 175 -24.233 -5.172 7.133 1.00 97.89 N +ATOM 1378 CA LEU A 175 -25.480 -4.467 7.432 1.00 97.89 C +ATOM 1379 C LEU A 175 -25.345 -2.946 7.248 1.00 97.89 C +ATOM 1380 CB LEU A 175 -25.882 -4.817 8.873 1.00 97.89 C +ATOM 1381 O LEU A 175 -26.195 -2.321 6.621 1.00 97.89 O +ATOM 1382 CG LEU A 175 -27.144 -4.090 9.361 1.00 97.89 C +ATOM 1383 CD1 LEU A 175 -28.388 -4.624 8.655 1.00 97.89 C +ATOM 1384 CD2 LEU A 175 -27.276 -4.299 10.866 1.00 97.89 C +ATOM 1385 N LEU A 176 -24.280 -2.342 7.787 1.00 98.24 N +ATOM 1386 CA LEU A 176 -24.021 -0.903 7.661 1.00 98.24 C +ATOM 1387 C LEU A 176 -23.804 -0.497 6.198 1.00 98.24 C +ATOM 1388 CB LEU A 176 -22.804 -0.517 8.520 1.00 98.24 C +ATOM 1389 O LEU A 176 -24.282 0.554 5.766 1.00 98.24 O +ATOM 1390 CG LEU A 176 -23.055 -0.531 10.041 1.00 98.24 C +ATOM 1391 CD1 LEU A 176 -21.728 -0.295 10.766 1.00 98.24 C +ATOM 1392 CD2 LEU A 176 -24.049 0.539 10.490 1.00 98.24 C +ATOM 1393 N LEU A 177 -23.114 -1.340 5.428 1.00 97.08 N +ATOM 1394 CA LEU A 177 -22.939 -1.142 3.995 1.00 97.08 C +ATOM 1395 C LEU A 177 -24.282 -1.222 3.253 1.00 97.08 C +ATOM 1396 CB LEU A 177 -21.921 -2.170 3.477 1.00 97.08 C +ATOM 1397 O LEU A 177 -24.584 -0.337 2.461 1.00 97.08 O +ATOM 1398 CG LEU A 177 -21.573 -1.991 1.990 1.00 97.08 C +ATOM 1399 CD1 LEU A 177 -20.851 -0.668 1.727 1.00 97.08 C +ATOM 1400 CD2 LEU A 177 -20.671 -3.140 1.539 1.00 97.08 C +ATOM 1401 N GLU A 178 -25.107 -2.226 3.560 1.00 96.53 N +ATOM 1402 CA GLU A 178 -26.423 -2.434 2.945 1.00 96.53 C +ATOM 1403 C GLU A 178 -27.372 -1.242 3.147 1.00 96.53 C +ATOM 1404 CB GLU A 178 -27.036 -3.723 3.525 1.00 96.53 C +ATOM 1405 O GLU A 178 -28.137 -0.907 2.244 1.00 96.53 O +ATOM 1406 CG GLU A 178 -28.395 -4.083 2.908 1.00 96.53 C +ATOM 1407 CD GLU A 178 -29.020 -5.360 3.491 1.00 96.53 C +ATOM 1408 OE1 GLU A 178 -29.984 -5.862 2.861 1.00 96.53 O +ATOM 1409 OE2 GLU A 178 -28.664 -5.783 4.610 1.00 96.53 O +ATOM 1410 N VAL A 179 -27.327 -0.580 4.308 1.00 96.65 N +ATOM 1411 CA VAL A 179 -28.156 0.612 4.571 1.00 96.65 C +ATOM 1412 C VAL A 179 -27.565 1.912 4.011 1.00 96.65 C +ATOM 1413 CB VAL A 179 -28.539 0.758 6.057 1.00 96.65 C +ATOM 1414 O VAL A 179 -28.197 2.953 4.137 1.00 96.65 O +ATOM 1415 CG1 VAL A 179 -29.279 -0.483 6.578 1.00 96.65 C +ATOM 1416 CG2 VAL A 179 -27.333 1.041 6.953 1.00 96.65 C +ATOM 1417 N GLY A 180 -26.375 1.886 3.398 1.00 95.93 N +ATOM 1418 CA GLY A 180 -25.750 3.071 2.794 1.00 95.93 C +ATOM 1419 C GLY A 180 -24.901 3.918 3.749 1.00 95.93 C +ATOM 1420 O GLY A 180 -24.615 5.078 3.454 1.00 95.93 O +ATOM 1421 N THR A 181 -24.442 3.353 4.873 1.00 97.35 N +ATOM 1422 CA THR A 181 -23.662 4.098 5.884 1.00 97.35 C +ATOM 1423 C THR A 181 -22.372 4.686 5.308 1.00 97.35 C +ATOM 1424 CB THR A 181 -23.324 3.207 7.091 1.00 97.35 C +ATOM 1425 O THR A 181 -21.981 5.787 5.685 1.00 97.35 O +ATOM 1426 CG2 THR A 181 -22.510 3.904 8.180 1.00 97.35 C +ATOM 1427 OG1 THR A 181 -24.501 2.772 7.723 1.00 97.35 O +ATOM 1428 N PHE A 182 -21.699 3.993 4.381 1.00 96.98 N +ATOM 1429 CA PHE A 182 -20.427 4.477 3.835 1.00 96.98 C +ATOM 1430 C PHE A 182 -20.576 5.814 3.092 1.00 96.98 C +ATOM 1431 CB PHE A 182 -19.786 3.408 2.943 1.00 96.98 C +ATOM 1432 O PHE A 182 -19.772 6.715 3.319 1.00 96.98 O +ATOM 1433 CG PHE A 182 -18.358 3.751 2.564 1.00 96.98 C +ATOM 1434 CD1 PHE A 182 -18.084 4.435 1.363 1.00 96.98 C +ATOM 1435 CD2 PHE A 182 -17.299 3.407 3.428 1.00 96.98 C +ATOM 1436 CE1 PHE A 182 -16.760 4.770 1.032 1.00 96.98 C +ATOM 1437 CE2 PHE A 182 -15.975 3.742 3.095 1.00 96.98 C +ATOM 1438 CZ PHE A 182 -15.707 4.431 1.900 1.00 96.98 C +ATOM 1439 N ASN A 183 -21.624 5.978 2.279 1.00 94.34 N +ATOM 1440 CA ASN A 183 -21.863 7.215 1.528 1.00 94.34 C +ATOM 1441 C ASN A 183 -22.144 8.396 2.466 1.00 94.34 C +ATOM 1442 CB ASN A 183 -22.998 6.980 0.515 1.00 94.34 C +ATOM 1443 O ASN A 183 -21.516 9.445 2.334 1.00 94.34 O +ATOM 1444 CG ASN A 183 -22.579 6.030 -0.595 1.00 94.34 C +ATOM 1445 ND2 ASN A 183 -23.497 5.280 -1.156 1.00 94.34 N +ATOM 1446 OD1 ASN A 183 -21.416 5.925 -0.945 1.00 94.34 O +ATOM 1447 N ALA A 184 -22.972 8.191 3.494 1.00 95.09 N +ATOM 1448 CA ALA A 184 -23.203 9.208 4.520 1.00 95.09 C +ATOM 1449 C ALA A 184 -21.907 9.596 5.257 1.00 95.09 C +ATOM 1450 CB ALA A 184 -24.251 8.672 5.497 1.00 95.09 C +ATOM 1451 O ALA A 184 -21.660 10.770 5.534 1.00 95.09 O +ATOM 1452 N LEU A 185 -21.029 8.627 5.543 1.00 96.97 N +ATOM 1453 CA LEU A 185 -19.727 8.907 6.155 1.00 96.97 C +ATOM 1454 C LEU A 185 -18.794 9.688 5.224 1.00 96.97 C +ATOM 1455 CB LEU A 185 -19.047 7.604 6.600 1.00 96.97 C +ATOM 1456 O LEU A 185 -18.039 10.519 5.721 1.00 96.97 O +ATOM 1457 CG LEU A 185 -19.733 6.886 7.771 1.00 96.97 C +ATOM 1458 CD1 LEU A 185 -19.066 5.526 7.959 1.00 96.97 C +ATOM 1459 CD2 LEU A 185 -19.618 7.644 9.091 1.00 96.97 C +ATOM 1460 N VAL A 186 -18.835 9.459 3.907 1.00 95.98 N +ATOM 1461 CA VAL A 186 -18.059 10.242 2.928 1.00 95.98 C +ATOM 1462 C VAL A 186 -18.490 11.710 2.958 1.00 95.98 C +ATOM 1463 CB VAL A 186 -18.184 9.652 1.504 1.00 95.98 C +ATOM 1464 O VAL A 186 -17.639 12.598 3.026 1.00 95.98 O +ATOM 1465 CG1 VAL A 186 -17.556 10.561 0.441 1.00 95.98 C +ATOM 1466 CG2 VAL A 186 -17.459 8.305 1.388 1.00 95.98 C +ATOM 1467 N GLU A 187 -19.792 11.987 2.964 1.00 93.46 N +ATOM 1468 CA GLU A 187 -20.317 13.357 3.047 1.00 93.46 C +ATOM 1469 C GLU A 187 -19.923 14.038 4.366 1.00 93.46 C +ATOM 1470 CB GLU A 187 -21.841 13.334 2.897 1.00 93.46 C +ATOM 1471 O GLU A 187 -19.387 15.151 4.369 1.00 93.46 O +ATOM 1472 CG GLU A 187 -22.272 12.900 1.488 1.00 93.46 C +ATOM 1473 CD GLU A 187 -23.797 12.829 1.333 1.00 93.46 C +ATOM 1474 OE1 GLU A 187 -24.234 12.235 0.323 1.00 93.46 O +ATOM 1475 OE2 GLU A 187 -24.504 13.390 2.200 1.00 93.46 O +ATOM 1476 N LEU A 188 -20.092 13.338 5.493 1.00 94.86 N +ATOM 1477 CA LEU A 188 -19.691 13.842 6.808 1.00 94.86 C +ATOM 1478 C LEU A 188 -18.183 14.071 6.919 1.00 94.86 C +ATOM 1479 CB LEU A 188 -20.136 12.859 7.898 1.00 94.86 C +ATOM 1480 O LEU A 188 -17.756 15.059 7.517 1.00 94.86 O +ATOM 1481 CG LEU A 188 -21.648 12.839 8.161 1.00 94.86 C +ATOM 1482 CD1 LEU A 188 -21.908 11.813 9.260 1.00 94.86 C +ATOM 1483 CD2 LEU A 188 -22.172 14.198 8.630 1.00 94.86 C +ATOM 1484 N LEU A 189 -17.371 13.181 6.346 1.00 96.16 N +ATOM 1485 CA LEU A 189 -15.922 13.332 6.344 1.00 96.16 C +ATOM 1486 C LEU A 189 -15.512 14.586 5.569 1.00 96.16 C +ATOM 1487 CB LEU A 189 -15.261 12.057 5.790 1.00 96.16 C +ATOM 1488 O LEU A 189 -14.684 15.341 6.073 1.00 96.16 O +ATOM 1489 CG LEU A 189 -13.724 12.127 5.770 1.00 96.16 C +ATOM 1490 CD1 LEU A 189 -13.120 12.228 7.175 1.00 96.16 C +ATOM 1491 CD2 LEU A 189 -13.136 10.894 5.090 1.00 96.16 C +ATOM 1492 N ASN A 190 -16.106 14.856 4.402 1.00 94.01 N +ATOM 1493 CA ASN A 190 -15.839 16.095 3.660 1.00 94.01 C +ATOM 1494 C ASN A 190 -16.201 17.339 4.471 1.00 94.01 C +ATOM 1495 CB ASN A 190 -16.608 16.112 2.340 1.00 94.01 C +ATOM 1496 O ASN A 190 -15.397 18.266 4.571 1.00 94.01 O +ATOM 1497 CG ASN A 190 -15.926 15.273 1.297 1.00 94.01 C +ATOM 1498 ND2 ASN A 190 -16.523 14.168 0.949 1.00 94.01 N +ATOM 1499 OD1 ASN A 190 -14.861 15.602 0.796 1.00 94.01 O +ATOM 1500 N MET A 191 -17.376 17.339 5.104 1.00 92.61 N +ATOM 1501 CA MET A 191 -17.798 18.449 5.957 1.00 92.61 C +ATOM 1502 C MET A 191 -16.796 18.699 7.099 1.00 92.61 C +ATOM 1503 CB MET A 191 -19.202 18.148 6.490 1.00 92.61 C +ATOM 1504 O MET A 191 -16.442 19.849 7.366 1.00 92.61 O +ATOM 1505 CG MET A 191 -19.745 19.284 7.369 1.00 92.61 C +ATOM 1506 SD MET A 191 -21.261 18.884 8.277 1.00 92.61 S +ATOM 1507 CE MET A 191 -20.597 17.653 9.430 1.00 92.61 C +ATOM 1508 N GLU A 192 -16.299 17.648 7.759 1.00 93.74 N +ATOM 1509 CA GLU A 192 -15.306 17.795 8.831 1.00 93.74 C +ATOM 1510 C GLU A 192 -13.897 18.135 8.309 1.00 93.74 C +ATOM 1511 CB GLU A 192 -15.291 16.556 9.743 1.00 93.74 C +ATOM 1512 O GLU A 192 -13.151 18.845 8.986 1.00 93.74 O +ATOM 1513 CG GLU A 192 -16.572 16.369 10.583 1.00 93.74 C +ATOM 1514 CD GLU A 192 -16.932 17.548 11.517 1.00 93.74 C +ATOM 1515 OE1 GLU A 192 -18.138 17.694 11.846 1.00 93.74 O +ATOM 1516 OE2 GLU A 192 -16.026 18.323 11.923 1.00 93.74 O +ATOM 1517 N ILE A 193 -13.526 17.719 7.091 1.00 94.46 N +ATOM 1518 CA ILE A 193 -12.278 18.146 6.432 1.00 94.46 C +ATOM 1519 C ILE A 193 -12.277 19.663 6.206 1.00 94.46 C +ATOM 1520 CB ILE A 193 -12.058 17.372 5.105 1.00 94.46 C +ATOM 1521 O ILE A 193 -11.233 20.305 6.380 1.00 94.46 O +ATOM 1522 CG1 ILE A 193 -11.606 15.925 5.397 1.00 94.46 C +ATOM 1523 CG2 ILE A 193 -11.016 18.049 4.187 1.00 94.46 C +ATOM 1524 CD1 ILE A 193 -11.723 14.999 4.178 1.00 94.46 C +ATOM 1525 N ASP A 194 -13.419 20.244 5.838 1.00 91.28 N +ATOM 1526 CA ASP A 194 -13.571 21.676 5.547 1.00 91.28 C +ATOM 1527 C ASP A 194 -13.980 22.526 6.760 1.00 91.28 C +ATOM 1528 CB ASP A 194 -14.465 21.855 4.313 1.00 91.28 C +ATOM 1529 O ASP A 194 -14.146 23.748 6.659 1.00 91.28 O +ATOM 1530 CG ASP A 194 -13.751 21.389 3.037 1.00 91.28 C +ATOM 1531 OD1 ASP A 194 -12.484 21.408 3.030 1.00 91.28 O +ATOM 1532 OD2 ASP A 194 -14.470 21.078 2.067 1.00 91.28 O +ATOM 1533 N ASN A 195 -14.026 21.911 7.946 1.00 91.29 N +ATOM 1534 CA ASN A 195 -14.310 22.573 9.212 1.00 91.29 C +ATOM 1535 C ASN A 195 -13.194 23.562 9.613 1.00 91.29 C +ATOM 1536 CB ASN A 195 -14.603 21.501 10.266 1.00 91.29 C +ATOM 1537 O ASN A 195 -12.266 23.276 10.379 1.00 91.29 O +ATOM 1538 CG ASN A 195 -15.133 22.065 11.567 1.00 91.29 C +ATOM 1539 ND2 ASN A 195 -15.664 21.207 12.407 1.00 91.29 N +ATOM 1540 OD1 ASN A 195 -15.068 23.259 11.854 1.00 91.29 O +ATOM 1541 N SER A 196 -13.315 24.789 9.106 1.00 83.99 N +ATOM 1542 CA SER A 196 -12.345 25.872 9.306 1.00 83.99 C +ATOM 1543 C SER A 196 -12.187 26.280 10.777 1.00 83.99 C +ATOM 1544 CB SER A 196 -12.771 27.085 8.477 1.00 83.99 C +ATOM 1545 O SER A 196 -11.118 26.752 11.178 1.00 83.99 O +ATOM 1546 OG SER A 196 -12.684 26.789 7.097 1.00 83.99 O +ATOM 1547 N ALA A 197 -13.217 26.072 11.605 1.00 87.12 N +ATOM 1548 CA ALA A 197 -13.166 26.365 13.035 1.00 87.12 C +ATOM 1549 C ALA A 197 -12.244 25.386 13.780 1.00 87.12 C +ATOM 1550 CB ALA A 197 -14.593 26.350 13.594 1.00 87.12 C +ATOM 1551 O ALA A 197 -11.410 25.820 14.580 1.00 87.12 O +ATOM 1552 N ALA A 198 -12.337 24.086 13.474 1.00 85.62 N +ATOM 1553 CA ALA A 198 -11.449 23.067 14.036 1.00 85.62 C +ATOM 1554 C ALA A 198 -9.986 23.328 13.645 1.00 85.62 C +ATOM 1555 CB ALA A 198 -11.921 21.685 13.569 1.00 85.62 C +ATOM 1556 O ALA A 198 -9.102 23.339 14.505 1.00 85.62 O +ATOM 1557 N CYS A 199 -9.745 23.659 12.372 1.00 83.21 N +ATOM 1558 CA CYS A 199 -8.429 24.078 11.894 1.00 83.21 C +ATOM 1559 C CYS A 199 -7.888 25.291 12.667 1.00 83.21 C +ATOM 1560 CB CYS A 199 -8.523 24.355 10.389 1.00 83.21 C +ATOM 1561 O CYS A 199 -6.793 25.232 13.233 1.00 83.21 O +ATOM 1562 SG CYS A 199 -6.978 25.131 9.848 1.00 83.21 S +ATOM 1563 N SER A 200 -8.672 26.368 12.747 1.00 86.18 N +ATOM 1564 CA SER A 200 -8.262 27.609 13.413 1.00 86.18 C +ATOM 1565 C SER A 200 -7.938 27.399 14.894 1.00 86.18 C +ATOM 1566 CB SER A 200 -9.371 28.655 13.303 1.00 86.18 C +ATOM 1567 O SER A 200 -7.019 28.026 15.420 1.00 86.18 O +ATOM 1568 OG SER A 200 -9.597 29.007 11.956 1.00 86.18 O +ATOM 1569 N SER A 201 -8.679 26.514 15.566 1.00 88.14 N +ATOM 1570 CA SER A 201 -8.426 26.136 16.957 1.00 88.14 C +ATOM 1571 C SER A 201 -7.114 25.360 17.096 1.00 88.14 C +ATOM 1572 CB SER A 201 -9.604 25.312 17.478 1.00 88.14 C +ATOM 1573 O SER A 201 -6.257 25.728 17.900 1.00 88.14 O +ATOM 1574 OG SER A 201 -9.480 25.118 18.872 1.00 88.14 O +ATOM 1575 N ALA A 202 -6.908 24.345 16.254 1.00 84.30 N +ATOM 1576 CA ALA A 202 -5.725 23.491 16.293 1.00 84.30 C +ATOM 1577 C ALA A 202 -4.422 24.260 16.030 1.00 84.30 C +ATOM 1578 CB ALA A 202 -5.919 22.374 15.267 1.00 84.30 C +ATOM 1579 O ALA A 202 -3.435 24.048 16.725 1.00 84.30 O +ATOM 1580 N VAL A 203 -4.418 25.187 15.065 1.00 84.83 N +ATOM 1581 CA VAL A 203 -3.225 25.985 14.716 1.00 84.83 C +ATOM 1582 C VAL A 203 -2.791 26.909 15.862 1.00 84.83 C +ATOM 1583 CB VAL A 203 -3.486 26.783 13.420 1.00 84.83 C +ATOM 1584 O VAL A 203 -1.609 27.222 15.988 1.00 84.83 O +ATOM 1585 CG1 VAL A 203 -2.361 27.766 13.068 1.00 84.83 C +ATOM 1586 CG2 VAL A 203 -3.635 25.836 12.219 1.00 84.83 C +ATOM 1587 N ARG A 204 -3.725 27.349 16.716 1.00 84.92 N +ATOM 1588 CA ARG A 204 -3.430 28.243 17.849 1.00 84.92 C +ATOM 1589 C ARG A 204 -2.984 27.501 19.107 1.00 84.92 C +ATOM 1590 CB ARG A 204 -4.658 29.108 18.158 1.00 84.92 C +ATOM 1591 O ARG A 204 -2.407 28.129 19.995 1.00 84.92 O +ATOM 1592 CG ARG A 204 -4.967 30.106 17.036 1.00 84.92 C +ATOM 1593 CD ARG A 204 -6.250 30.864 17.383 1.00 84.92 C +ATOM 1594 NE ARG A 204 -6.744 31.650 16.240 1.00 84.92 N +ATOM 1595 NH1 ARG A 204 -8.657 32.428 17.240 1.00 84.92 N +ATOM 1596 NH2 ARG A 204 -8.261 32.906 15.096 1.00 84.92 N +ATOM 1597 CZ ARG A 204 -7.879 32.324 16.198 1.00 84.92 C +ATOM 1598 N LYS A 205 -3.274 26.202 19.224 1.00 83.27 N +ATOM 1599 CA LYS A 205 -2.933 25.422 20.416 1.00 83.27 C +ATOM 1600 C LYS A 205 -1.425 25.123 20.462 1.00 83.27 C +ATOM 1601 CB LYS A 205 -3.762 24.134 20.497 1.00 83.27 C +ATOM 1602 O LYS A 205 -0.868 24.679 19.462 1.00 83.27 O +ATOM 1603 CG LYS A 205 -5.182 24.401 21.022 1.00 83.27 C +ATOM 1604 CD LYS A 205 -5.926 23.076 21.225 1.00 83.27 C +ATOM 1605 CE LYS A 205 -7.329 23.299 21.798 1.00 83.27 C +ATOM 1606 NZ LYS A 205 -7.965 21.996 22.115 1.00 83.27 N +ATOM 1607 N PRO A 206 -0.762 25.290 21.625 1.00 78.84 N +ATOM 1608 CA PRO A 206 0.657 24.952 21.778 1.00 78.84 C +ATOM 1609 C PRO A 206 0.946 23.459 21.584 1.00 78.84 C +ATOM 1610 CB PRO A 206 1.034 25.375 23.204 1.00 78.84 C +ATOM 1611 O PRO A 206 2.018 23.086 21.114 1.00 78.84 O +ATOM 1612 CG PRO A 206 -0.044 26.377 23.606 1.00 78.84 C +ATOM 1613 CD PRO A 206 -1.272 25.908 22.839 1.00 78.84 C +ATOM 1614 N ALA A 207 -0.010 22.611 21.967 1.00 84.44 N +ATOM 1615 CA ALA A 207 0.044 21.169 21.806 1.00 84.44 C +ATOM 1616 C ALA A 207 -1.321 20.674 21.325 1.00 84.44 C +ATOM 1617 CB ALA A 207 0.457 20.524 23.134 1.00 84.44 C +ATOM 1618 O ALA A 207 -2.352 21.033 21.894 1.00 84.44 O +ATOM 1619 N ILE A 208 -1.299 19.867 20.269 1.00 90.06 N +ATOM 1620 CA ILE A 208 -2.475 19.201 19.715 1.00 90.06 C +ATOM 1621 C ILE A 208 -2.503 17.786 20.285 1.00 90.06 C +ATOM 1622 CB ILE A 208 -2.444 19.212 18.173 1.00 90.06 C +ATOM 1623 O ILE A 208 -1.462 17.126 20.354 1.00 90.06 O +ATOM 1624 CG1 ILE A 208 -2.298 20.654 17.629 1.00 90.06 C +ATOM 1625 CG2 ILE A 208 -3.721 18.568 17.608 1.00 90.06 C +ATOM 1626 CD1 ILE A 208 -2.081 20.715 16.117 1.00 90.06 C +ATOM 1627 N SER A 209 -3.685 17.344 20.690 1.00 91.89 N +ATOM 1628 CA SER A 209 -3.929 16.036 21.295 1.00 91.89 C +ATOM 1629 C SER A 209 -5.010 15.283 20.530 1.00 91.89 C +ATOM 1630 CB SER A 209 -4.350 16.226 22.755 1.00 91.89 C +ATOM 1631 O SER A 209 -5.664 15.834 19.635 1.00 91.89 O +ATOM 1632 OG SER A 209 -5.641 16.805 22.808 1.00 91.89 O +ATOM 1633 N LEU A 210 -5.276 14.039 20.933 1.00 92.58 N +ATOM 1634 CA LEU A 210 -6.395 13.306 20.362 1.00 92.58 C +ATOM 1635 C LEU A 210 -7.740 14.027 20.622 1.00 92.58 C +ATOM 1636 CB LEU A 210 -6.356 11.824 20.790 1.00 92.58 C +ATOM 1637 O LEU A 210 -8.656 13.919 19.820 1.00 92.58 O +ATOM 1638 CG LEU A 210 -6.967 11.494 22.167 1.00 92.58 C +ATOM 1639 CD1 LEU A 210 -7.420 10.040 22.228 1.00 92.58 C +ATOM 1640 CD2 LEU A 210 -5.957 11.691 23.284 1.00 92.58 C +ATOM 1641 N ALA A 211 -7.918 14.853 21.653 1.00 91.60 N +ATOM 1642 CA ALA A 211 -9.204 15.545 21.830 1.00 91.60 C +ATOM 1643 C ALA A 211 -9.600 16.406 20.600 1.00 91.60 C +ATOM 1644 CB ALA A 211 -9.134 16.368 23.117 1.00 91.60 C +ATOM 1645 O ALA A 211 -10.781 16.515 20.262 1.00 91.60 O +ATOM 1646 N ASP A 212 -8.609 16.920 19.859 1.00 92.28 N +ATOM 1647 CA ASP A 212 -8.781 17.842 18.729 1.00 92.28 C +ATOM 1648 C ASP A 212 -9.271 17.190 17.425 1.00 92.28 C +ATOM 1649 CB ASP A 212 -7.447 18.561 18.486 1.00 92.28 C +ATOM 1650 O ASP A 212 -9.654 17.893 16.491 1.00 92.28 O +ATOM 1651 CG ASP A 212 -7.015 19.369 19.709 1.00 92.28 C +ATOM 1652 OD1 ASP A 212 -7.730 20.345 20.035 1.00 92.28 O +ATOM 1653 OD2 ASP A 212 -5.979 19.041 20.333 1.00 92.28 O +ATOM 1654 N SER A 213 -9.265 15.857 17.338 1.00 94.92 N +ATOM 1655 CA SER A 213 -9.634 15.116 16.120 1.00 94.92 C +ATOM 1656 C SER A 213 -10.680 14.035 16.344 1.00 94.92 C +ATOM 1657 CB SER A 213 -8.384 14.591 15.425 1.00 94.92 C +ATOM 1658 O SER A 213 -10.763 13.077 15.581 1.00 94.92 O +ATOM 1659 OG SER A 213 -7.620 13.707 16.229 1.00 94.92 O +ATOM 1660 N THR A 214 -11.479 14.186 17.399 1.00 95.29 N +ATOM 1661 CA THR A 214 -12.453 13.182 17.837 1.00 95.29 C +ATOM 1662 C THR A 214 -13.447 12.796 16.736 1.00 95.29 C +ATOM 1663 CB THR A 214 -13.169 13.673 19.099 1.00 95.29 C +ATOM 1664 O THR A 214 -13.538 11.615 16.410 1.00 95.29 O +ATOM 1665 CG2 THR A 214 -14.108 12.610 19.656 1.00 95.29 C +ATOM 1666 OG1 THR A 214 -12.211 13.926 20.108 1.00 95.29 O +ATOM 1667 N ASP A 215 -14.137 13.761 16.115 1.00 95.25 N +ATOM 1668 CA ASP A 215 -15.108 13.494 15.042 1.00 95.25 C +ATOM 1669 C ASP A 215 -14.439 12.762 13.864 1.00 95.25 C +ATOM 1670 CB ASP A 215 -15.776 14.806 14.572 1.00 95.25 C +ATOM 1671 O ASP A 215 -14.880 11.684 13.470 1.00 95.25 O +ATOM 1672 CG ASP A 215 -16.405 15.637 15.702 1.00 95.25 C +ATOM 1673 OD1 ASP A 215 -17.629 15.887 15.707 1.00 95.25 O +ATOM 1674 OD2 ASP A 215 -15.634 16.114 16.571 1.00 95.25 O +ATOM 1675 N LEU A 216 -13.297 13.273 13.383 1.00 97.13 N +ATOM 1676 CA LEU A 216 -12.521 12.647 12.306 1.00 97.13 C +ATOM 1677 C LEU A 216 -12.086 11.220 12.658 1.00 97.13 C +ATOM 1678 CB LEU A 216 -11.276 13.495 11.985 1.00 97.13 C +ATOM 1679 O LEU A 216 -12.204 10.328 11.822 1.00 97.13 O +ATOM 1680 CG LEU A 216 -11.566 14.835 11.288 1.00 97.13 C +ATOM 1681 CD1 LEU A 216 -10.271 15.644 11.233 1.00 97.13 C +ATOM 1682 CD2 LEU A 216 -12.070 14.640 9.858 1.00 97.13 C +ATOM 1683 N ARG A 217 -11.589 10.973 13.879 1.00 97.26 N +ATOM 1684 CA ARG A 217 -11.178 9.625 14.301 1.00 97.26 C +ATOM 1685 C ARG A 217 -12.351 8.659 14.293 1.00 97.26 C +ATOM 1686 CB ARG A 217 -10.555 9.613 15.703 1.00 97.26 C +ATOM 1687 O ARG A 217 -12.174 7.539 13.825 1.00 97.26 O +ATOM 1688 CG ARG A 217 -9.097 10.083 15.748 1.00 97.26 C +ATOM 1689 CD ARG A 217 -8.385 9.549 17.012 1.00 97.26 C +ATOM 1690 NE ARG A 217 -9.139 9.780 18.260 1.00 97.26 N +ATOM 1691 NH1 ARG A 217 -8.719 11.949 18.214 1.00 97.26 N +ATOM 1692 NH2 ARG A 217 -9.918 11.160 19.927 1.00 97.26 N +ATOM 1693 CZ ARG A 217 -9.267 10.953 18.819 1.00 97.26 C +ATOM 1694 N VAL A 218 -13.516 9.068 14.797 1.00 98.10 N +ATOM 1695 CA VAL A 218 -14.708 8.209 14.819 1.00 98.10 C +ATOM 1696 C VAL A 218 -15.115 7.837 13.394 1.00 98.10 C +ATOM 1697 CB VAL A 218 -15.860 8.861 15.610 1.00 98.10 C +ATOM 1698 O VAL A 218 -15.229 6.648 13.103 1.00 98.10 O +ATOM 1699 CG1 VAL A 218 -17.169 8.070 15.498 1.00 98.10 C +ATOM 1700 CG2 VAL A 218 -15.515 8.931 17.106 1.00 98.10 C +ATOM 1701 N LEU A 219 -15.230 8.818 12.492 1.00 98.32 N +ATOM 1702 CA LEU A 219 -15.588 8.579 11.088 1.00 98.32 C +ATOM 1703 C LEU A 219 -14.566 7.668 10.389 1.00 98.32 C +ATOM 1704 CB LEU A 219 -15.717 9.926 10.347 1.00 98.32 C +ATOM 1705 O LEU A 219 -14.930 6.630 9.837 1.00 98.32 O +ATOM 1706 CG LEU A 219 -16.809 10.879 10.875 1.00 98.32 C +ATOM 1707 CD1 LEU A 219 -16.730 12.206 10.122 1.00 98.32 C +ATOM 1708 CD2 LEU A 219 -18.221 10.325 10.718 1.00 98.32 C +ATOM 1709 N LEU A 220 -13.274 8.002 10.478 1.00 98.54 N +ATOM 1710 CA LEU A 220 -12.197 7.240 9.837 1.00 98.54 C +ATOM 1711 C LEU A 220 -12.080 5.814 10.387 1.00 98.54 C +ATOM 1712 CB LEU A 220 -10.862 7.983 10.013 1.00 98.54 C +ATOM 1713 O LEU A 220 -11.764 4.904 9.625 1.00 98.54 O +ATOM 1714 CG LEU A 220 -10.756 9.295 9.213 1.00 98.54 C +ATOM 1715 CD1 LEU A 220 -9.543 10.077 9.711 1.00 98.54 C +ATOM 1716 CD2 LEU A 220 -10.578 9.050 7.716 1.00 98.54 C +ATOM 1717 N ASN A 221 -12.350 5.598 11.679 1.00 98.42 N +ATOM 1718 CA ASN A 221 -12.386 4.257 12.258 1.00 98.42 C +ATOM 1719 C ASN A 221 -13.501 3.415 11.621 1.00 98.42 C +ATOM 1720 CB ASN A 221 -12.570 4.328 13.786 1.00 98.42 C +ATOM 1721 O ASN A 221 -13.233 2.290 11.212 1.00 98.42 O +ATOM 1722 CG ASN A 221 -11.337 4.726 14.583 1.00 98.42 C +ATOM 1723 ND2 ASN A 221 -11.535 5.230 15.784 1.00 98.42 N +ATOM 1724 OD1 ASN A 221 -10.194 4.538 14.195 1.00 98.42 O +ATOM 1725 N ILE A 222 -14.724 3.950 11.497 1.00 98.69 N +ATOM 1726 CA ILE A 222 -15.843 3.215 10.879 1.00 98.69 C +ATOM 1727 C ILE A 222 -15.510 2.890 9.421 1.00 98.69 C +ATOM 1728 CB ILE A 222 -17.176 3.997 10.956 1.00 98.69 C +ATOM 1729 O ILE A 222 -15.616 1.739 9.004 1.00 98.69 O +ATOM 1730 CG1 ILE A 222 -17.577 4.365 12.397 1.00 98.69 C +ATOM 1731 CG2 ILE A 222 -18.299 3.134 10.347 1.00 98.69 C +ATOM 1732 CD1 ILE A 222 -18.572 5.529 12.462 1.00 98.69 C +ATOM 1733 N MET A 223 -15.044 3.885 8.661 1.00 98.63 N +ATOM 1734 CA MET A 223 -14.691 3.700 7.252 1.00 98.63 C +ATOM 1735 C MET A 223 -13.572 2.669 7.072 1.00 98.63 C +ATOM 1736 CB MET A 223 -14.282 5.038 6.630 1.00 98.63 C +ATOM 1737 O MET A 223 -13.658 1.831 6.179 1.00 98.63 O +ATOM 1738 CG MET A 223 -15.442 6.035 6.599 1.00 98.63 C +ATOM 1739 SD MET A 223 -14.986 7.625 5.875 1.00 98.63 S +ATOM 1740 CE MET A 223 -15.501 7.308 4.169 1.00 98.63 C +ATOM 1741 N TYR A 224 -12.553 2.674 7.939 1.00 98.60 N +ATOM 1742 CA TYR A 224 -11.496 1.660 7.921 1.00 98.60 C +ATOM 1743 C TYR A 224 -12.036 0.260 8.185 1.00 98.60 C +ATOM 1744 CB TYR A 224 -10.399 2.025 8.926 1.00 98.60 C +ATOM 1745 O TYR A 224 -11.711 -0.660 7.437 1.00 98.60 O +ATOM 1746 CG TYR A 224 -9.234 1.055 8.903 1.00 98.60 C +ATOM 1747 CD1 TYR A 224 -9.280 -0.138 9.653 1.00 98.60 C +ATOM 1748 CD2 TYR A 224 -8.119 1.326 8.093 1.00 98.60 C +ATOM 1749 CE1 TYR A 224 -8.189 -1.028 9.647 1.00 98.60 C +ATOM 1750 CE2 TYR A 224 -7.051 0.412 8.045 1.00 98.60 C +ATOM 1751 OH TYR A 224 -5.979 -1.560 8.843 1.00 98.60 O +ATOM 1752 CZ TYR A 224 -7.064 -0.745 8.847 1.00 98.60 C +ATOM 1753 N LEU A 225 -12.881 0.095 9.207 1.00 98.39 N +ATOM 1754 CA LEU A 225 -13.484 -1.199 9.522 1.00 98.39 C +ATOM 1755 C LEU A 225 -14.338 -1.720 8.360 1.00 98.39 C +ATOM 1756 CB LEU A 225 -14.319 -1.091 10.809 1.00 98.39 C +ATOM 1757 O LEU A 225 -14.273 -2.913 8.062 1.00 98.39 O +ATOM 1758 CG LEU A 225 -13.508 -0.853 12.095 1.00 98.39 C +ATOM 1759 CD1 LEU A 225 -14.468 -0.608 13.259 1.00 98.39 C +ATOM 1760 CD2 LEU A 225 -12.618 -2.041 12.443 1.00 98.39 C +ATOM 1761 N ILE A 226 -15.075 -0.840 7.670 1.00 98.30 N +ATOM 1762 CA ILE A 226 -15.834 -1.201 6.465 1.00 98.30 C +ATOM 1763 C ILE A 226 -14.883 -1.685 5.367 1.00 98.30 C +ATOM 1764 CB ILE A 226 -16.760 -0.050 5.995 1.00 98.30 C +ATOM 1765 O ILE A 226 -15.021 -2.814 4.897 1.00 98.30 O +ATOM 1766 CG1 ILE A 226 -17.883 0.211 7.029 1.00 98.30 C +ATOM 1767 CG2 ILE A 226 -17.393 -0.388 4.629 1.00 98.30 C +ATOM 1768 CD1 ILE A 226 -18.700 1.485 6.776 1.00 98.30 C +ATOM 1769 N VAL A 227 -13.893 -0.870 4.987 1.00 97.92 N +ATOM 1770 CA VAL A 227 -12.982 -1.192 3.877 1.00 97.92 C +ATOM 1771 C VAL A 227 -12.194 -2.475 4.148 1.00 97.92 C +ATOM 1772 CB VAL A 227 -12.048 -0.007 3.556 1.00 97.92 C +ATOM 1773 O VAL A 227 -12.141 -3.343 3.280 1.00 97.92 O +ATOM 1774 CG1 VAL A 227 -11.012 -0.350 2.476 1.00 97.92 C +ATOM 1775 CG2 VAL A 227 -12.843 1.191 3.015 1.00 97.92 C +ATOM 1776 N GLU A 228 -11.622 -2.632 5.343 1.00 96.14 N +ATOM 1777 CA GLU A 228 -10.821 -3.809 5.699 1.00 96.14 C +ATOM 1778 C GLU A 228 -11.667 -5.089 5.741 1.00 96.14 C +ATOM 1779 CB GLU A 228 -10.132 -3.559 7.053 1.00 96.14 C +ATOM 1780 O GLU A 228 -11.274 -6.116 5.189 1.00 96.14 O +ATOM 1781 CG GLU A 228 -9.213 -4.708 7.511 1.00 96.14 C +ATOM 1782 CD GLU A 228 -8.030 -4.974 6.566 1.00 96.14 C +ATOM 1783 OE1 GLU A 228 -7.415 -6.060 6.642 1.00 96.14 O +ATOM 1784 OE2 GLU A 228 -7.629 -4.068 5.804 1.00 96.14 O +ATOM 1785 N THR A 229 -12.852 -5.037 6.355 1.00 95.85 N +ATOM 1786 CA THR A 229 -13.695 -6.230 6.533 1.00 95.85 C +ATOM 1787 C THR A 229 -14.314 -6.695 5.217 1.00 95.85 C +ATOM 1788 CB THR A 229 -14.807 -5.955 7.547 1.00 95.85 C +ATOM 1789 O THR A 229 -14.373 -7.900 4.960 1.00 95.85 O +ATOM 1790 CG2 THR A 229 -15.674 -7.169 7.862 1.00 95.85 C +ATOM 1791 OG1 THR A 229 -14.261 -5.526 8.769 1.00 95.85 O +ATOM 1792 N VAL A 230 -14.759 -5.752 4.377 1.00 95.90 N +ATOM 1793 CA VAL A 230 -15.345 -6.053 3.061 1.00 95.90 C +ATOM 1794 C VAL A 230 -14.273 -6.558 2.095 1.00 95.90 C +ATOM 1795 CB VAL A 230 -16.086 -4.824 2.496 1.00 95.90 C +ATOM 1796 O VAL A 230 -14.554 -7.442 1.286 1.00 95.90 O +ATOM 1797 CG1 VAL A 230 -16.629 -5.069 1.083 1.00 95.90 C +ATOM 1798 CG2 VAL A 230 -17.291 -4.462 3.373 1.00 95.90 C +ATOM 1799 N HIS A 231 -13.036 -6.063 2.202 1.00 93.19 N +ATOM 1800 CA HIS A 231 -11.920 -6.543 1.390 1.00 93.19 C +ATOM 1801 C HIS A 231 -11.619 -8.036 1.628 1.00 93.19 C +ATOM 1802 CB HIS A 231 -10.696 -5.656 1.659 1.00 93.19 C +ATOM 1803 O HIS A 231 -11.434 -8.778 0.663 1.00 93.19 O +ATOM 1804 CG HIS A 231 -9.459 -6.087 0.919 1.00 93.19 C +ATOM 1805 CD2 HIS A 231 -8.244 -6.395 1.469 1.00 93.19 C +ATOM 1806 ND1 HIS A 231 -9.352 -6.281 -0.439 1.00 93.19 N +ATOM 1807 CE1 HIS A 231 -8.105 -6.703 -0.701 1.00 93.19 C +ATOM 1808 NE2 HIS A 231 -7.385 -6.772 0.430 1.00 93.19 N +ATOM 1809 N GLN A 232 -11.624 -8.505 2.882 1.00 89.42 N +ATOM 1810 CA GLN A 232 -11.240 -9.881 3.233 1.00 89.42 C +ATOM 1811 C GLN A 232 -12.294 -10.931 2.845 1.00 89.42 C +ATOM 1812 CB GLN A 232 -10.932 -9.981 4.732 1.00 89.42 C +ATOM 1813 O GLN A 232 -13.463 -10.851 3.235 1.00 89.42 O +ATOM 1814 CG GLN A 232 -9.664 -9.208 5.131 1.00 89.42 C +ATOM 1815 CD GLN A 232 -9.272 -9.423 6.591 1.00 89.42 C +ATOM 1816 NE2 GLN A 232 -8.362 -8.643 7.130 1.00 89.42 N +ATOM 1817 OE1 GLN A 232 -9.754 -10.304 7.288 1.00 89.42 O +ATOM 1818 N GLU A 233 -11.916 -11.934 2.046 1.00 88.05 N +ATOM 1819 CA GLU A 233 -12.757 -13.105 1.731 1.00 88.05 C +ATOM 1820 C GLU A 233 -12.732 -14.108 2.886 1.00 88.05 C +ATOM 1821 CB GLU A 233 -12.355 -13.759 0.390 1.00 88.05 C +ATOM 1822 O GLU A 233 -11.669 -14.417 3.420 1.00 88.05 O +ATOM 1823 CG GLU A 233 -12.816 -12.912 -0.810 1.00 88.05 C +ATOM 1824 CD GLU A 233 -12.610 -13.533 -2.195 1.00 88.05 C +ATOM 1825 OE1 GLU A 233 -13.038 -12.865 -3.166 1.00 88.05 O +ATOM 1826 OE2 GLU A 233 -12.107 -14.673 -2.274 1.00 88.05 O +ATOM 1827 N CYS A 234 -13.906 -14.606 3.286 1.00 85.38 N +ATOM 1828 CA CYS A 234 -14.020 -15.636 4.313 1.00 85.38 C +ATOM 1829 C CYS A 234 -14.813 -16.836 3.794 1.00 85.38 C +ATOM 1830 CB CYS A 234 -14.639 -15.062 5.596 1.00 85.38 C +ATOM 1831 O CYS A 234 -15.811 -16.695 3.077 1.00 85.38 O +ATOM 1832 SG CYS A 234 -13.529 -13.833 6.348 1.00 85.38 S +ATOM 1833 N GLU A 235 -14.384 -18.033 4.193 1.00 82.12 N +ATOM 1834 CA GLU A 235 -15.147 -19.253 3.944 1.00 82.12 C +ATOM 1835 C GLU A 235 -16.524 -19.146 4.615 1.00 82.12 C +ATOM 1836 CB GLU A 235 -14.389 -20.496 4.432 1.00 82.12 C +ATOM 1837 O GLU A 235 -16.638 -18.781 5.782 1.00 82.12 O +ATOM 1838 CG GLU A 235 -13.114 -20.764 3.614 1.00 82.12 C +ATOM 1839 CD GLU A 235 -12.479 -22.133 3.919 1.00 82.12 C +ATOM 1840 OE1 GLU A 235 -11.630 -22.561 3.106 1.00 82.12 O +ATOM 1841 OE2 GLU A 235 -12.856 -22.753 4.939 1.00 82.12 O +ATOM 1842 N GLY A 236 -17.586 -19.432 3.858 1.00 84.13 N +ATOM 1843 CA GLY A 236 -18.968 -19.318 4.337 1.00 84.13 C +ATOM 1844 C GLY A 236 -19.659 -17.979 4.054 1.00 84.13 C +ATOM 1845 O GLY A 236 -20.838 -17.841 4.376 1.00 84.13 O +ATOM 1846 N ASP A 237 -18.993 -17.016 3.403 1.00 88.99 N +ATOM 1847 CA ASP A 237 -19.645 -15.768 2.987 1.00 88.99 C +ATOM 1848 C ASP A 237 -20.874 -16.032 2.101 1.00 88.99 C +ATOM 1849 CB ASP A 237 -18.674 -14.859 2.219 1.00 88.99 C +ATOM 1850 O ASP A 237 -20.798 -16.772 1.108 1.00 88.99 O +ATOM 1851 CG ASP A 237 -17.694 -14.084 3.098 1.00 88.99 C +ATOM 1852 OD1 ASP A 237 -17.944 -13.883 4.305 1.00 88.99 O +ATOM 1853 OD2 ASP A 237 -16.717 -13.538 2.536 1.00 88.99 O +ATOM 1854 N LYS A 238 -21.990 -15.365 2.430 1.00 92.00 N +ATOM 1855 CA LYS A 238 -23.242 -15.393 1.659 1.00 92.00 C +ATOM 1856 C LYS A 238 -23.019 -14.863 0.236 1.00 92.00 C +ATOM 1857 CB LYS A 238 -24.331 -14.568 2.374 1.00 92.00 C +ATOM 1858 O LYS A 238 -22.208 -13.963 0.019 1.00 92.00 O +ATOM 1859 CG LYS A 238 -24.690 -15.084 3.780 1.00 92.00 C +ATOM 1860 CD LYS A 238 -25.785 -14.205 4.402 1.00 92.00 C +ATOM 1861 CE LYS A 238 -26.121 -14.650 5.830 1.00 92.00 C +ATOM 1862 NZ LYS A 238 -27.172 -13.780 6.418 1.00 92.00 N +ATOM 1863 N ALA A 239 -23.786 -15.362 -0.735 1.00 93.60 N +ATOM 1864 CA ALA A 239 -23.714 -14.886 -2.124 1.00 93.60 C +ATOM 1865 C ALA A 239 -23.994 -13.372 -2.244 1.00 93.60 C +ATOM 1866 CB ALA A 239 -24.697 -15.706 -2.967 1.00 93.60 C +ATOM 1867 O ALA A 239 -23.319 -12.664 -2.994 1.00 93.60 O +ATOM 1868 N GLU A 240 -24.928 -12.865 -1.437 1.00 94.17 N +ATOM 1869 CA GLU A 240 -25.237 -11.434 -1.318 1.00 94.17 C +ATOM 1870 C GLU A 240 -24.011 -10.620 -0.884 1.00 94.17 C +ATOM 1871 CB GLU A 240 -26.358 -11.256 -0.285 1.00 94.17 C +ATOM 1872 O GLU A 240 -23.715 -9.587 -1.475 1.00 94.17 O +ATOM 1873 CG GLU A 240 -27.693 -11.867 -0.747 1.00 94.17 C +ATOM 1874 CD GLU A 240 -28.740 -11.944 0.375 1.00 94.17 C +ATOM 1875 OE1 GLU A 240 -29.833 -12.474 0.084 1.00 94.17 O +ATOM 1876 OE2 GLU A 240 -28.401 -11.598 1.530 1.00 94.17 O +ATOM 1877 N TRP A 241 -23.231 -11.116 0.082 1.00 95.67 N +ATOM 1878 CA TRP A 241 -22.032 -10.435 0.586 1.00 95.67 C +ATOM 1879 C TRP A 241 -20.906 -10.389 -0.446 1.00 95.67 C +ATOM 1880 CB TRP A 241 -21.551 -11.128 1.865 1.00 95.67 C +ATOM 1881 O TRP A 241 -20.187 -9.394 -0.539 1.00 95.67 O +ATOM 1882 CG TRP A 241 -22.428 -10.993 3.070 1.00 95.67 C +ATOM 1883 CD1 TRP A 241 -23.649 -10.410 3.130 1.00 95.67 C +ATOM 1884 CD2 TRP A 241 -22.127 -11.414 4.433 1.00 95.67 C +ATOM 1885 CE2 TRP A 241 -23.197 -10.994 5.280 1.00 95.67 C +ATOM 1886 CE3 TRP A 241 -21.051 -12.097 5.040 1.00 95.67 C +ATOM 1887 NE1 TRP A 241 -24.094 -10.383 4.433 1.00 95.67 N +ATOM 1888 CH2 TRP A 241 -22.106 -11.902 7.237 1.00 95.67 C +ATOM 1889 CZ2 TRP A 241 -23.190 -11.217 6.662 1.00 95.67 C +ATOM 1890 CZ3 TRP A 241 -21.047 -12.348 6.425 1.00 95.67 C +ATOM 1891 N ARG A 242 -20.765 -11.438 -1.265 1.00 94.91 N +ATOM 1892 CA ARG A 242 -19.819 -11.428 -2.394 1.00 94.91 C +ATOM 1893 C ARG A 242 -20.214 -10.387 -3.436 1.00 94.91 C +ATOM 1894 CB ARG A 242 -19.714 -12.812 -3.042 1.00 94.91 C +ATOM 1895 O ARG A 242 -19.349 -9.671 -3.925 1.00 94.91 O +ATOM 1896 CG ARG A 242 -19.161 -13.856 -2.068 1.00 94.91 C +ATOM 1897 CD ARG A 242 -19.010 -15.202 -2.776 1.00 94.91 C +ATOM 1898 NE ARG A 242 -18.914 -16.284 -1.786 1.00 94.91 N +ATOM 1899 NH1 ARG A 242 -19.616 -18.015 -3.118 1.00 94.91 N +ATOM 1900 NH2 ARG A 242 -19.307 -18.337 -0.928 1.00 94.91 N +ATOM 1901 CZ ARG A 242 -19.269 -17.540 -1.953 1.00 94.91 C +ATOM 1902 N THR A 243 -21.509 -10.269 -3.725 1.00 95.63 N +ATOM 1903 CA THR A 243 -22.032 -9.262 -4.661 1.00 95.63 C +ATOM 1904 C THR A 243 -21.820 -7.852 -4.110 1.00 95.63 C +ATOM 1905 CB THR A 243 -23.516 -9.505 -4.974 1.00 95.63 C +ATOM 1906 O THR A 243 -21.194 -7.036 -4.779 1.00 95.63 O +ATOM 1907 CG2 THR A 243 -24.028 -8.616 -6.113 1.00 95.63 C +ATOM 1908 OG1 THR A 243 -23.701 -10.856 -5.354 1.00 95.63 O +ATOM 1909 N MET A 244 -22.227 -7.592 -2.860 1.00 96.14 N +ATOM 1910 CA MET A 244 -22.027 -6.294 -2.198 1.00 96.14 C +ATOM 1911 C MET A 244 -20.561 -5.868 -2.177 1.00 96.14 C +ATOM 1912 CB MET A 244 -22.533 -6.334 -0.750 1.00 96.14 C +ATOM 1913 O MET A 244 -20.260 -4.703 -2.400 1.00 96.14 O +ATOM 1914 CG MET A 244 -24.056 -6.237 -0.656 1.00 96.14 C +ATOM 1915 SD MET A 244 -24.631 -5.814 1.008 1.00 96.14 S +ATOM 1916 CE MET A 244 -24.397 -7.383 1.866 1.00 96.14 C +ATOM 1917 N ARG A 245 -19.634 -6.803 -1.957 1.00 95.93 N +ATOM 1918 CA ARG A 245 -18.199 -6.517 -2.021 1.00 95.93 C +ATOM 1919 C ARG A 245 -17.755 -6.041 -3.396 1.00 95.93 C +ATOM 1920 CB ARG A 245 -17.446 -7.777 -1.632 1.00 95.93 C +ATOM 1921 O ARG A 245 -17.002 -5.076 -3.473 1.00 95.93 O +ATOM 1922 CG ARG A 245 -15.917 -7.628 -1.720 1.00 95.93 C +ATOM 1923 CD ARG A 245 -15.232 -8.984 -1.590 1.00 95.93 C +ATOM 1924 NE ARG A 245 -15.916 -9.826 -0.595 1.00 95.93 N +ATOM 1925 NH1 ARG A 245 -14.081 -10.519 0.503 1.00 95.93 N +ATOM 1926 NH2 ARG A 245 -16.096 -11.242 1.146 1.00 95.93 N +ATOM 1927 CZ ARG A 245 -15.355 -10.529 0.350 1.00 95.93 C +ATOM 1928 N GLN A 246 -18.172 -6.725 -4.461 1.00 94.74 N +ATOM 1929 CA GLN A 246 -17.787 -6.337 -5.819 1.00 94.74 C +ATOM 1930 C GLN A 246 -18.365 -4.966 -6.176 1.00 94.74 C +ATOM 1931 CB GLN A 246 -18.212 -7.409 -6.837 1.00 94.74 C +ATOM 1932 O GLN A 246 -17.640 -4.122 -6.699 1.00 94.74 O +ATOM 1933 CG GLN A 246 -17.466 -8.745 -6.669 1.00 94.74 C +ATOM 1934 CD GLN A 246 -15.951 -8.660 -6.854 1.00 94.74 C +ATOM 1935 NE2 GLN A 246 -15.222 -9.688 -6.479 1.00 94.74 N +ATOM 1936 OE1 GLN A 246 -15.383 -7.687 -7.319 1.00 94.74 O +ATOM 1937 N THR A 247 -19.622 -4.710 -5.802 1.00 95.82 N +ATOM 1938 CA THR A 247 -20.245 -3.390 -5.943 1.00 95.82 C +ATOM 1939 C THR A 247 -19.467 -2.326 -5.171 1.00 95.82 C +ATOM 1940 CB THR A 247 -21.706 -3.428 -5.477 1.00 95.82 C +ATOM 1941 O THR A 247 -19.050 -1.335 -5.759 1.00 95.82 O +ATOM 1942 CG2 THR A 247 -22.432 -2.110 -5.718 1.00 95.82 C +ATOM 1943 OG1 THR A 247 -22.411 -4.405 -6.207 1.00 95.82 O +ATOM 1944 N PHE A 248 -19.163 -2.565 -3.895 1.00 96.79 N +ATOM 1945 CA PHE A 248 -18.418 -1.622 -3.061 1.00 96.79 C +ATOM 1946 C PHE A 248 -16.999 -1.352 -3.581 1.00 96.79 C +ATOM 1947 CB PHE A 248 -18.364 -2.180 -1.639 1.00 96.79 C +ATOM 1948 O PHE A 248 -16.528 -0.218 -3.566 1.00 96.79 O +ATOM 1949 CG PHE A 248 -17.630 -1.288 -0.665 1.00 96.79 C +ATOM 1950 CD1 PHE A 248 -16.417 -1.698 -0.082 1.00 96.79 C +ATOM 1951 CD2 PHE A 248 -18.159 -0.023 -0.361 1.00 96.79 C +ATOM 1952 CE1 PHE A 248 -15.766 -0.865 0.843 1.00 96.79 C +ATOM 1953 CE2 PHE A 248 -17.498 0.815 0.550 1.00 96.79 C +ATOM 1954 CZ PHE A 248 -16.307 0.394 1.161 1.00 96.79 C +ATOM 1955 N ARG A 249 -16.306 -2.380 -4.086 1.00 95.57 N +ATOM 1956 CA ARG A 249 -14.990 -2.230 -4.723 1.00 95.57 C +ATOM 1957 C ARG A 249 -15.068 -1.324 -5.954 1.00 95.57 C +ATOM 1958 CB ARG A 249 -14.435 -3.621 -5.071 1.00 95.57 C +ATOM 1959 O ARG A 249 -14.191 -0.476 -6.128 1.00 95.57 O +ATOM 1960 CG ARG A 249 -13.081 -3.533 -5.787 1.00 95.57 C +ATOM 1961 CD ARG A 249 -12.486 -4.922 -6.044 1.00 95.57 C +ATOM 1962 NE ARG A 249 -11.193 -4.824 -6.747 1.00 95.57 N +ATOM 1963 NH1 ARG A 249 -10.405 -6.964 -6.358 1.00 95.57 N +ATOM 1964 NH2 ARG A 249 -9.105 -5.467 -7.338 1.00 95.57 N +ATOM 1965 CZ ARG A 249 -10.256 -5.752 -6.813 1.00 95.57 C +ATOM 1966 N ALA A 250 -16.088 -1.507 -6.794 1.00 94.08 N +ATOM 1967 CA ALA A 250 -16.315 -0.667 -7.966 1.00 94.08 C +ATOM 1968 C ALA A 250 -16.659 0.775 -7.561 1.00 94.08 C +ATOM 1969 CB ALA A 250 -17.410 -1.306 -8.830 1.00 94.08 C +ATOM 1970 O ALA A 250 -16.062 1.711 -8.089 1.00 94.08 O +ATOM 1971 N GLU A 251 -17.534 0.948 -6.568 1.00 94.12 N +ATOM 1972 CA GLU A 251 -17.909 2.250 -6.010 1.00 94.12 C +ATOM 1973 C GLU A 251 -16.689 3.012 -5.476 1.00 94.12 C +ATOM 1974 CB GLU A 251 -18.956 2.058 -4.904 1.00 94.12 C +ATOM 1975 O GLU A 251 -16.460 4.145 -5.890 1.00 94.12 O +ATOM 1976 CG GLU A 251 -20.357 1.791 -5.475 1.00 94.12 C +ATOM 1977 CD GLU A 251 -21.410 1.526 -4.387 1.00 94.12 C +ATOM 1978 OE1 GLU A 251 -22.565 1.238 -4.774 1.00 94.12 O +ATOM 1979 OE2 GLU A 251 -21.061 1.569 -3.184 1.00 94.12 O +ATOM 1980 N LEU A 252 -15.836 2.381 -4.658 1.00 95.44 N +ATOM 1981 CA LEU A 252 -14.606 2.995 -4.131 1.00 95.44 C +ATOM 1982 C LEU A 252 -13.632 3.474 -5.218 1.00 95.44 C +ATOM 1983 CB LEU A 252 -13.860 1.978 -3.252 1.00 95.44 C +ATOM 1984 O LEU A 252 -12.887 4.435 -4.998 1.00 95.44 O +ATOM 1985 CG LEU A 252 -14.397 1.766 -1.832 1.00 95.44 C +ATOM 1986 CD1 LEU A 252 -13.509 0.707 -1.169 1.00 95.44 C +ATOM 1987 CD2 LEU A 252 -14.313 3.041 -0.992 1.00 95.44 C +ATOM 1988 N GLY A 253 -13.580 2.763 -6.347 1.00 92.55 N +ATOM 1989 CA GLY A 253 -12.741 3.114 -7.494 1.00 92.55 C +ATOM 1990 C GLY A 253 -13.366 4.175 -8.401 1.00 92.55 C +ATOM 1991 O GLY A 253 -12.646 4.830 -9.153 1.00 92.55 O +ATOM 1992 N SER A 254 -14.684 4.347 -8.321 1.00 91.33 N +ATOM 1993 CA SER A 254 -15.442 5.319 -9.100 1.00 91.33 C +ATOM 1994 C SER A 254 -15.484 6.698 -8.423 1.00 91.33 C +ATOM 1995 CB SER A 254 -16.848 4.778 -9.376 1.00 91.33 C +ATOM 1996 O SER A 254 -15.220 6.815 -7.223 1.00 91.33 O +ATOM 1997 OG SER A 254 -17.676 4.852 -8.237 1.00 91.33 O +ATOM 1998 N PRO A 255 -15.804 7.765 -9.172 1.00 87.36 N +ATOM 1999 CA PRO A 255 -16.070 9.077 -8.597 1.00 87.36 C +ATOM 2000 C PRO A 255 -17.252 9.041 -7.614 1.00 87.36 C +ATOM 2001 CB PRO A 255 -16.336 9.979 -9.807 1.00 87.36 C +ATOM 2002 O PRO A 255 -18.397 8.905 -8.033 1.00 87.36 O +ATOM 2003 CG PRO A 255 -15.622 9.290 -10.962 1.00 87.36 C +ATOM 2004 CD PRO A 255 -15.844 7.824 -10.626 1.00 87.36 C +ATOM 2005 N LEU A 256 -16.976 9.169 -6.312 1.00 83.81 N +ATOM 2006 CA LEU A 256 -17.997 9.093 -5.253 1.00 83.81 C +ATOM 2007 C LEU A 256 -18.487 10.471 -4.811 1.00 83.81 C +ATOM 2008 CB LEU A 256 -17.428 8.328 -4.043 1.00 83.81 C +ATOM 2009 O LEU A 256 -19.676 10.683 -4.604 1.00 83.81 O +ATOM 2010 CG LEU A 256 -17.445 6.802 -4.214 1.00 83.81 C +ATOM 2011 CD1 LEU A 256 -16.595 6.161 -3.117 1.00 83.81 C +ATOM 2012 CD2 LEU A 256 -18.861 6.236 -4.110 1.00 83.81 C +ATOM 2013 N TYR A 257 -17.559 11.413 -4.651 1.00 80.98 N +ATOM 2014 CA TYR A 257 -17.843 12.763 -4.179 1.00 80.98 C +ATOM 2015 C TYR A 257 -16.942 13.748 -4.921 1.00 80.98 C +ATOM 2016 CB TYR A 257 -17.639 12.816 -2.660 1.00 80.98 C +ATOM 2017 O TYR A 257 -15.777 13.444 -5.171 1.00 80.98 O +ATOM 2018 CG TYR A 257 -18.145 14.091 -2.022 1.00 80.98 C +ATOM 2019 CD1 TYR A 257 -17.280 15.189 -1.853 1.00 80.98 C +ATOM 2020 CD2 TYR A 257 -19.485 14.178 -1.596 1.00 80.98 C +ATOM 2021 CE1 TYR A 257 -17.751 16.366 -1.240 1.00 80.98 C +ATOM 2022 CE2 TYR A 257 -19.961 15.361 -0.999 1.00 80.98 C +ATOM 2023 OH TYR A 257 -19.546 17.599 -0.239 1.00 80.98 O +ATOM 2024 CZ TYR A 257 -19.095 16.458 -0.821 1.00 80.98 C +ATOM 2025 N ASN A 258 -17.474 14.912 -5.307 1.00 80.63 N +ATOM 2026 CA ASN A 258 -16.764 15.925 -6.106 1.00 80.63 C +ATOM 2027 C ASN A 258 -16.111 15.392 -7.401 1.00 80.63 C +ATOM 2028 CB ASN A 258 -15.769 16.688 -5.211 1.00 80.63 C +ATOM 2029 O ASN A 258 -15.096 15.919 -7.842 1.00 80.63 O +ATOM 2030 CG ASN A 258 -16.430 17.576 -4.182 1.00 80.63 C +ATOM 2031 ND2 ASN A 258 -15.672 18.023 -3.210 1.00 80.63 N +ATOM 2032 OD1 ASN A 258 -17.599 17.917 -4.253 1.00 80.63 O +ATOM 2033 N ASN A 259 -16.692 14.365 -8.030 1.00 83.80 N +ATOM 2034 CA ASN A 259 -16.136 13.694 -9.212 1.00 83.80 C +ATOM 2035 C ASN A 259 -14.736 13.073 -9.012 1.00 83.80 C +ATOM 2036 CB ASN A 259 -16.219 14.600 -10.457 1.00 83.80 C +ATOM 2037 O ASN A 259 -14.027 12.834 -9.990 1.00 83.80 O +ATOM 2038 CG ASN A 259 -17.633 14.924 -10.880 1.00 83.80 C +ATOM 2039 ND2 ASN A 259 -17.812 15.981 -11.635 1.00 83.80 N +ATOM 2040 OD1 ASN A 259 -18.590 14.237 -10.573 1.00 83.80 O +ATOM 2041 N GLU A 260 -14.356 12.732 -7.778 1.00 87.31 N +ATOM 2042 CA GLU A 260 -13.074 12.087 -7.482 1.00 87.31 C +ATOM 2043 C GLU A 260 -13.253 10.740 -6.752 1.00 87.31 C +ATOM 2044 CB GLU A 260 -12.174 13.035 -6.681 1.00 87.31 C +ATOM 2045 O GLU A 260 -14.164 10.587 -5.927 1.00 87.31 O +ATOM 2046 CG GLU A 260 -11.740 14.271 -7.490 1.00 87.31 C +ATOM 2047 CD GLU A 260 -10.776 15.189 -6.720 1.00 87.31 C +ATOM 2048 OE1 GLU A 260 -10.081 15.988 -7.387 1.00 87.31 O +ATOM 2049 OE2 GLU A 260 -10.700 15.076 -5.472 1.00 87.31 O +ATOM 2050 N PRO A 261 -12.388 9.739 -7.022 1.00 93.88 N +ATOM 2051 CA PRO A 261 -12.333 8.514 -6.229 1.00 93.88 C +ATOM 2052 C PRO A 261 -11.980 8.791 -4.765 1.00 93.88 C +ATOM 2053 CB PRO A 261 -11.277 7.622 -6.891 1.00 93.88 C +ATOM 2054 O PRO A 261 -11.180 9.681 -4.464 1.00 93.88 O +ATOM 2055 CG PRO A 261 -11.216 8.140 -8.325 1.00 93.88 C +ATOM 2056 CD PRO A 261 -11.504 9.632 -8.175 1.00 93.88 C +ATOM 2057 N PHE A 262 -12.471 7.956 -3.844 1.00 96.96 N +ATOM 2058 CA PHE A 262 -12.263 8.148 -2.400 1.00 96.96 C +ATOM 2059 C PHE A 262 -10.779 8.245 -1.998 1.00 96.96 C +ATOM 2060 CB PHE A 262 -12.952 7.004 -1.644 1.00 96.96 C +ATOM 2061 O PHE A 262 -10.404 9.018 -1.115 1.00 96.96 O +ATOM 2062 CG PHE A 262 -12.841 7.115 -0.138 1.00 96.96 C +ATOM 2063 CD1 PHE A 262 -12.276 6.075 0.624 1.00 96.96 C +ATOM 2064 CD2 PHE A 262 -13.308 8.276 0.505 1.00 96.96 C +ATOM 2065 CE1 PHE A 262 -12.164 6.203 2.019 1.00 96.96 C +ATOM 2066 CE2 PHE A 262 -13.174 8.414 1.893 1.00 96.96 C +ATOM 2067 CZ PHE A 262 -12.598 7.383 2.650 1.00 96.96 C +ATOM 2068 N ALA A 263 -9.897 7.517 -2.689 1.00 97.49 N +ATOM 2069 CA ALA A 263 -8.458 7.603 -2.456 1.00 97.49 C +ATOM 2070 C ALA A 263 -7.898 9.025 -2.674 1.00 97.49 C +ATOM 2071 CB ALA A 263 -7.761 6.583 -3.361 1.00 97.49 C +ATOM 2072 O ALA A 263 -6.997 9.431 -1.939 1.00 97.49 O +ATOM 2073 N ILE A 264 -8.427 9.792 -3.635 1.00 97.00 N +ATOM 2074 CA ILE A 264 -7.975 11.162 -3.929 1.00 97.00 C +ATOM 2075 C ILE A 264 -8.310 12.108 -2.776 1.00 97.00 C +ATOM 2076 CB ILE A 264 -8.577 11.682 -5.251 1.00 97.00 C +ATOM 2077 O ILE A 264 -7.455 12.885 -2.356 1.00 97.00 O +ATOM 2078 CG1 ILE A 264 -8.298 10.751 -6.448 1.00 97.00 C +ATOM 2079 CG2 ILE A 264 -8.064 13.098 -5.566 1.00 97.00 C +ATOM 2080 CD1 ILE A 264 -6.818 10.447 -6.696 1.00 97.00 C +ATOM 2081 N MET A 265 -9.490 11.966 -2.171 1.00 96.33 N +ATOM 2082 CA MET A 265 -9.876 12.719 -0.973 1.00 96.33 C +ATOM 2083 C MET A 265 -8.902 12.484 0.190 1.00 96.33 C +ATOM 2084 CB MET A 265 -11.295 12.298 -0.600 1.00 96.33 C +ATOM 2085 O MET A 265 -8.439 13.433 0.829 1.00 96.33 O +ATOM 2086 CG MET A 265 -11.885 13.046 0.598 1.00 96.33 C +ATOM 2087 SD MET A 265 -13.493 12.380 1.098 1.00 96.33 S +ATOM 2088 CE MET A 265 -14.378 12.569 -0.478 1.00 96.33 C +ATOM 2089 N LEU A 266 -8.512 11.228 0.427 1.00 98.20 N +ATOM 2090 CA LEU A 266 -7.529 10.880 1.460 1.00 98.20 C +ATOM 2091 C LEU A 266 -6.137 11.441 1.136 1.00 98.20 C +ATOM 2092 CB LEU A 266 -7.472 9.355 1.616 1.00 98.20 C +ATOM 2093 O LEU A 266 -5.444 11.948 2.021 1.00 98.20 O +ATOM 2094 CG LEU A 266 -8.793 8.709 2.062 1.00 98.20 C +ATOM 2095 CD1 LEU A 266 -8.618 7.196 2.032 1.00 98.20 C +ATOM 2096 CD2 LEU A 266 -9.191 9.123 3.479 1.00 98.20 C +ATOM 2097 N PHE A 267 -5.733 11.417 -0.134 1.00 98.14 N +ATOM 2098 CA PHE A 267 -4.529 12.105 -0.599 1.00 98.14 C +ATOM 2099 C PHE A 267 -4.603 13.625 -0.367 1.00 98.14 C +ATOM 2100 CB PHE A 267 -4.307 11.760 -2.077 1.00 98.14 C +ATOM 2101 O PHE A 267 -3.625 14.229 0.088 1.00 98.14 O +ATOM 2102 CG PHE A 267 -3.438 10.548 -2.299 1.00 98.14 C +ATOM 2103 CD1 PHE A 267 -2.086 10.603 -1.928 1.00 98.14 C +ATOM 2104 CD2 PHE A 267 -3.949 9.393 -2.914 1.00 98.14 C +ATOM 2105 CE1 PHE A 267 -1.248 9.507 -2.170 1.00 98.14 C +ATOM 2106 CE2 PHE A 267 -3.111 8.292 -3.157 1.00 98.14 C +ATOM 2107 CZ PHE A 267 -1.762 8.345 -2.767 1.00 98.14 C +ATOM 2108 N GLY A 268 -5.773 14.229 -0.581 1.00 96.70 N +ATOM 2109 CA GLY A 268 -6.080 15.617 -0.241 1.00 96.70 C +ATOM 2110 C GLY A 268 -5.842 15.910 1.241 1.00 96.70 C +ATOM 2111 O GLY A 268 -5.096 16.839 1.572 1.00 96.70 O +ATOM 2112 N MET A 269 -6.362 15.065 2.141 1.00 97.55 N +ATOM 2113 CA MET A 269 -6.111 15.177 3.586 1.00 97.55 C +ATOM 2114 C MET A 269 -4.615 15.135 3.923 1.00 97.55 C +ATOM 2115 CB MET A 269 -6.812 14.057 4.370 1.00 97.55 C +ATOM 2116 O MET A 269 -4.134 15.957 4.708 1.00 97.55 O +ATOM 2117 CG MET A 269 -8.337 14.098 4.320 1.00 97.55 C +ATOM 2118 SD MET A 269 -9.088 12.808 5.351 1.00 97.55 S +ATOM 2119 CE MET A 269 -8.936 13.550 6.999 1.00 97.55 C +ATOM 2120 N VAL A 270 -3.861 14.221 3.300 1.00 98.04 N +ATOM 2121 CA VAL A 270 -2.403 14.099 3.475 1.00 98.04 C +ATOM 2122 C VAL A 270 -1.693 15.405 3.092 1.00 98.04 C +ATOM 2123 CB VAL A 270 -1.869 12.883 2.685 1.00 98.04 C +ATOM 2124 O VAL A 270 -0.862 15.911 3.851 1.00 98.04 O +ATOM 2125 CG1 VAL A 270 -0.341 12.837 2.642 1.00 98.04 C +ATOM 2126 CG2 VAL A 270 -2.340 11.560 3.298 1.00 98.04 C +ATOM 2127 N THR A 271 -2.050 16.014 1.959 1.00 96.69 N +ATOM 2128 CA THR A 271 -1.469 17.304 1.542 1.00 96.69 C +ATOM 2129 C THR A 271 -1.896 18.485 2.417 1.00 96.69 C +ATOM 2130 CB THR A 271 -1.763 17.617 0.071 1.00 96.69 C +ATOM 2131 O THR A 271 -1.062 19.341 2.738 1.00 96.69 O +ATOM 2132 CG2 THR A 271 -0.902 16.738 -0.830 1.00 96.69 C +ATOM 2133 OG1 THR A 271 -3.108 17.421 -0.294 1.00 96.69 O +ATOM 2134 N LYS A 272 -3.157 18.528 2.869 1.00 95.12 N +ATOM 2135 CA LYS A 272 -3.682 19.578 3.763 1.00 95.12 C +ATOM 2136 C LYS A 272 -2.971 19.554 5.121 1.00 95.12 C +ATOM 2137 CB LYS A 272 -5.210 19.408 3.888 1.00 95.12 C +ATOM 2138 O LYS A 272 -2.579 20.599 5.638 1.00 95.12 O +ATOM 2139 CG LYS A 272 -5.944 20.670 4.387 1.00 95.12 C +ATOM 2140 CD LYS A 272 -7.476 20.466 4.364 1.00 95.12 C +ATOM 2141 CE LYS A 272 -8.277 21.754 4.639 1.00 95.12 C +ATOM 2142 NZ LYS A 272 -9.752 21.570 4.449 1.00 95.12 N +ATOM 2143 N PHE A 273 -2.694 18.363 5.649 1.00 95.01 N +ATOM 2144 CA PHE A 273 -1.882 18.184 6.852 1.00 95.01 C +ATOM 2145 C PHE A 273 -0.428 18.636 6.642 1.00 95.01 C +ATOM 2146 CB PHE A 273 -1.945 16.716 7.263 1.00 95.01 C +ATOM 2147 O PHE A 273 0.085 19.450 7.408 1.00 95.01 O +ATOM 2148 CG PHE A 273 -1.044 16.359 8.430 1.00 95.01 C +ATOM 2149 CD1 PHE A 273 0.251 15.854 8.198 1.00 95.01 C +ATOM 2150 CD2 PHE A 273 -1.508 16.504 9.749 1.00 95.01 C +ATOM 2151 CE1 PHE A 273 1.073 15.501 9.280 1.00 95.01 C +ATOM 2152 CE2 PHE A 273 -0.684 16.163 10.832 1.00 95.01 C +ATOM 2153 CZ PHE A 273 0.605 15.660 10.594 1.00 95.01 C +ATOM 2154 N CYS A 274 0.240 18.174 5.577 1.00 94.15 N +ATOM 2155 CA CYS A 274 1.648 18.509 5.320 1.00 94.15 C +ATOM 2156 C CYS A 274 1.910 19.983 4.987 1.00 94.15 C +ATOM 2157 CB CYS A 274 2.177 17.646 4.172 1.00 94.15 C +ATOM 2158 O CYS A 274 3.057 20.428 5.073 1.00 94.15 O +ATOM 2159 SG CYS A 274 2.517 15.977 4.765 1.00 94.15 S +ATOM 2160 N SER A 275 0.884 20.723 4.572 1.00 91.75 N +ATOM 2161 CA SER A 275 0.957 22.171 4.353 1.00 91.75 C +ATOM 2162 C SER A 275 0.697 22.988 5.624 1.00 91.75 C +ATOM 2163 CB SER A 275 0.029 22.585 3.208 1.00 91.75 C +ATOM 2164 O SER A 275 0.836 24.204 5.590 1.00 91.75 O +ATOM 2165 OG SER A 275 -1.293 22.140 3.429 1.00 91.75 O +ATOM 2166 N GLY A 276 0.361 22.341 6.748 1.00 88.51 N +ATOM 2167 CA GLY A 276 0.079 23.006 8.023 1.00 88.51 C +ATOM 2168 C GLY A 276 -1.344 23.560 8.144 1.00 88.51 C +ATOM 2169 O GLY A 276 -1.684 24.117 9.183 1.00 88.51 O +ATOM 2170 N HIS A 277 -2.196 23.368 7.131 1.00 90.16 N +ATOM 2171 CA HIS A 277 -3.592 23.823 7.138 1.00 90.16 C +ATOM 2172 C HIS A 277 -4.537 22.893 7.907 1.00 90.16 C +ATOM 2173 CB HIS A 277 -4.093 23.984 5.698 1.00 90.16 C +ATOM 2174 O HIS A 277 -5.713 23.206 8.050 1.00 90.16 O +ATOM 2175 CG HIS A 277 -3.337 25.012 4.906 1.00 90.16 C +ATOM 2176 CD2 HIS A 277 -3.432 26.373 5.012 1.00 90.16 C +ATOM 2177 ND1 HIS A 277 -2.425 24.744 3.917 1.00 90.16 N +ATOM 2178 CE1 HIS A 277 -1.976 25.913 3.437 1.00 90.16 C +ATOM 2179 NE2 HIS A 277 -2.560 26.936 4.076 1.00 90.16 N +ATOM 2180 N ALA A 278 -4.071 21.734 8.371 1.00 93.35 N +ATOM 2181 CA ALA A 278 -4.878 20.818 9.173 1.00 93.35 C +ATOM 2182 C ALA A 278 -4.010 19.960 10.111 1.00 93.35 C +ATOM 2183 CB ALA A 278 -5.736 19.973 8.228 1.00 93.35 C +ATOM 2184 O ALA A 278 -3.967 18.740 9.968 1.00 93.35 O +ATOM 2185 N PRO A 279 -3.299 20.563 11.082 1.00 92.41 N +ATOM 2186 CA PRO A 279 -2.336 19.839 11.917 1.00 92.41 C +ATOM 2187 C PRO A 279 -2.987 18.851 12.903 1.00 92.41 C +ATOM 2188 CB PRO A 279 -1.554 20.945 12.630 1.00 92.41 C +ATOM 2189 O PRO A 279 -2.288 18.047 13.508 1.00 92.41 O +ATOM 2190 CG PRO A 279 -2.582 22.067 12.779 1.00 92.41 C +ATOM 2191 CD PRO A 279 -3.355 21.970 11.466 1.00 92.41 C +ATOM 2192 N HIS A 280 -4.313 18.900 13.065 1.00 93.52 N +ATOM 2193 CA HIS A 280 -5.083 17.995 13.919 1.00 93.52 C +ATOM 2194 C HIS A 280 -5.493 16.692 13.223 1.00 93.52 C +ATOM 2195 CB HIS A 280 -6.310 18.738 14.475 1.00 93.52 C +ATOM 2196 O HIS A 280 -5.971 15.786 13.897 1.00 93.52 O +ATOM 2197 CG HIS A 280 -7.264 19.223 13.407 1.00 93.52 C +ATOM 2198 CD2 HIS A 280 -8.460 18.649 13.071 1.00 93.52 C +ATOM 2199 ND1 HIS A 280 -7.085 20.307 12.571 1.00 93.52 N +ATOM 2200 CE1 HIS A 280 -8.134 20.359 11.731 1.00 93.52 C +ATOM 2201 NE2 HIS A 280 -8.991 19.370 12.000 1.00 93.52 N +ATOM 2202 N PHE A 281 -5.333 16.562 11.902 1.00 96.09 N +ATOM 2203 CA PHE A 281 -5.766 15.350 11.203 1.00 96.09 C +ATOM 2204 C PHE A 281 -5.069 14.093 11.757 1.00 96.09 C +ATOM 2205 CB PHE A 281 -5.542 15.488 9.691 1.00 96.09 C +ATOM 2206 O PHE A 281 -3.842 14.090 11.886 1.00 96.09 O +ATOM 2207 CG PHE A 281 -6.529 16.358 8.929 1.00 96.09 C +ATOM 2208 CD1 PHE A 281 -7.603 17.022 9.565 1.00 96.09 C +ATOM 2209 CD2 PHE A 281 -6.395 16.456 7.531 1.00 96.09 C +ATOM 2210 CE1 PHE A 281 -8.541 17.743 8.809 1.00 96.09 C +ATOM 2211 CE2 PHE A 281 -7.331 17.188 6.777 1.00 96.09 C +ATOM 2212 CZ PHE A 281 -8.407 17.826 7.416 1.00 96.09 C +ATOM 2213 N PRO A 282 -5.822 13.012 12.055 1.00 96.60 N +ATOM 2214 CA PRO A 282 -5.272 11.790 12.636 1.00 96.60 C +ATOM 2215 C PRO A 282 -4.561 10.965 11.558 1.00 96.60 C +ATOM 2216 CB PRO A 282 -6.468 11.087 13.284 1.00 96.60 C +ATOM 2217 O PRO A 282 -5.124 10.048 10.952 1.00 96.60 O +ATOM 2218 CG PRO A 282 -7.624 11.476 12.368 1.00 96.60 C +ATOM 2219 CD PRO A 282 -7.274 12.901 11.946 1.00 96.60 C +ATOM 2220 N MET A 283 -3.320 11.350 11.262 1.00 96.77 N +ATOM 2221 CA MET A 283 -2.625 10.939 10.045 1.00 96.77 C +ATOM 2222 C MET A 283 -2.389 9.428 9.960 1.00 96.77 C +ATOM 2223 CB MET A 283 -1.315 11.733 9.924 1.00 96.77 C +ATOM 2224 O MET A 283 -2.458 8.869 8.866 1.00 96.77 O +ATOM 2225 CG MET A 283 -0.646 11.563 8.554 1.00 96.77 C +ATOM 2226 SD MET A 283 -1.724 11.780 7.106 1.00 96.77 S +ATOM 2227 CE MET A 283 -2.228 13.493 7.322 1.00 96.77 C +ATOM 2228 N LYS A 284 -2.194 8.734 11.092 1.00 97.64 N +ATOM 2229 CA LYS A 284 -2.110 7.264 11.096 1.00 97.64 C +ATOM 2230 C LYS A 284 -3.371 6.642 10.499 1.00 97.64 C +ATOM 2231 CB LYS A 284 -1.858 6.766 12.525 1.00 97.64 C +ATOM 2232 O LYS A 284 -3.265 5.775 9.637 1.00 97.64 O +ATOM 2233 CG LYS A 284 -1.716 5.237 12.630 1.00 97.64 C +ATOM 2234 CD LYS A 284 -1.724 4.704 14.073 1.00 97.64 C +ATOM 2235 CE LYS A 284 -3.083 4.937 14.754 1.00 97.64 C +ATOM 2236 NZ LYS A 284 -3.275 4.084 15.954 1.00 97.64 N +ATOM 2237 N LYS A 285 -4.554 7.109 10.908 1.00 98.14 N +ATOM 2238 CA LYS A 285 -5.839 6.576 10.428 1.00 98.14 C +ATOM 2239 C LYS A 285 -6.085 6.913 8.959 1.00 98.14 C +ATOM 2240 CB LYS A 285 -6.993 7.071 11.308 1.00 98.14 C +ATOM 2241 O LYS A 285 -6.497 6.037 8.207 1.00 98.14 O +ATOM 2242 CG LYS A 285 -6.830 6.645 12.776 1.00 98.14 C +ATOM 2243 CD LYS A 285 -8.089 7.025 13.556 1.00 98.14 C +ATOM 2244 CE LYS A 285 -7.933 6.823 15.068 1.00 98.14 C +ATOM 2245 NZ LYS A 285 -7.872 5.414 15.509 1.00 98.14 N +ATOM 2246 N VAL A 286 -5.757 8.137 8.534 1.00 98.61 N +ATOM 2247 CA VAL A 286 -5.851 8.552 7.120 1.00 98.61 C +ATOM 2248 C VAL A 286 -4.969 7.671 6.232 1.00 98.61 C +ATOM 2249 CB VAL A 286 -5.466 10.036 6.946 1.00 98.61 C +ATOM 2250 O VAL A 286 -5.426 7.180 5.204 1.00 98.61 O +ATOM 2251 CG1 VAL A 286 -5.483 10.482 5.477 1.00 98.61 C +ATOM 2252 CG2 VAL A 286 -6.427 10.953 7.713 1.00 98.61 C +ATOM 2253 N LEU A 287 -3.717 7.428 6.630 1.00 98.74 N +ATOM 2254 CA LEU A 287 -2.771 6.628 5.846 1.00 98.74 C +ATOM 2255 C LEU A 287 -3.129 5.143 5.814 1.00 98.74 C +ATOM 2256 CB LEU A 287 -1.361 6.808 6.419 1.00 98.74 C +ATOM 2257 O LEU A 287 -2.983 4.507 4.771 1.00 98.74 O +ATOM 2258 CG LEU A 287 -0.772 8.202 6.171 1.00 98.74 C +ATOM 2259 CD1 LEU A 287 0.512 8.326 6.983 1.00 98.74 C +ATOM 2260 CD2 LEU A 287 -0.436 8.442 4.697 1.00 98.74 C +ATOM 2261 N LEU A 288 -3.601 4.599 6.937 1.00 98.52 N +ATOM 2262 CA LEU A 288 -4.120 3.237 7.005 1.00 98.52 C +ATOM 2263 C LEU A 288 -5.323 3.071 6.069 1.00 98.52 C +ATOM 2264 CB LEU A 288 -4.483 2.917 8.465 1.00 98.52 C +ATOM 2265 O LEU A 288 -5.316 2.180 5.223 1.00 98.52 O +ATOM 2266 CG LEU A 288 -3.317 2.496 9.375 1.00 98.52 C +ATOM 2267 CD1 LEU A 288 -3.878 2.253 10.778 1.00 98.52 C +ATOM 2268 CD2 LEU A 288 -2.644 1.209 8.889 1.00 98.52 C +ATOM 2269 N LEU A 289 -6.307 3.969 6.143 1.00 98.66 N +ATOM 2270 CA LEU A 289 -7.479 3.931 5.269 1.00 98.66 C +ATOM 2271 C LEU A 289 -7.108 4.123 3.795 1.00 98.66 C +ATOM 2272 CB LEU A 289 -8.483 4.987 5.754 1.00 98.66 C +ATOM 2273 O LEU A 289 -7.628 3.408 2.941 1.00 98.66 O +ATOM 2274 CG LEU A 289 -9.801 5.021 4.961 1.00 98.66 C +ATOM 2275 CD1 LEU A 289 -10.526 3.681 4.955 1.00 98.66 C +ATOM 2276 CD2 LEU A 289 -10.729 6.046 5.607 1.00 98.66 C +ATOM 2277 N LEU A 290 -6.170 5.024 3.488 1.00 98.81 N +ATOM 2278 CA LEU A 290 -5.668 5.225 2.128 1.00 98.81 C +ATOM 2279 C LEU A 290 -5.051 3.942 1.580 1.00 98.81 C +ATOM 2280 CB LEU A 290 -4.654 6.384 2.124 1.00 98.81 C +ATOM 2281 O LEU A 290 -5.349 3.534 0.459 1.00 98.81 O +ATOM 2282 CG LEU A 290 -3.942 6.593 0.775 1.00 98.81 C +ATOM 2283 CD1 LEU A 290 -4.913 6.908 -0.362 1.00 98.81 C +ATOM 2284 CD2 LEU A 290 -2.934 7.736 0.896 1.00 98.81 C +ATOM 2285 N TRP A 291 -4.217 3.281 2.379 1.00 98.60 N +ATOM 2286 CA TRP A 291 -3.619 2.014 1.995 1.00 98.60 C +ATOM 2287 C TRP A 291 -4.674 0.950 1.705 1.00 98.60 C +ATOM 2288 CB TRP A 291 -2.657 1.558 3.086 1.00 98.60 C +ATOM 2289 O TRP A 291 -4.637 0.353 0.627 1.00 98.60 O +ATOM 2290 CG TRP A 291 -2.057 0.210 2.875 1.00 98.60 C +ATOM 2291 CD1 TRP A 291 -1.881 -0.436 1.697 1.00 98.60 C +ATOM 2292 CD2 TRP A 291 -1.631 -0.714 3.908 1.00 98.60 C +ATOM 2293 CE2 TRP A 291 -1.132 -1.885 3.277 1.00 98.60 C +ATOM 2294 CE3 TRP A 291 -1.641 -0.687 5.317 1.00 98.60 C +ATOM 2295 NE1 TRP A 291 -1.376 -1.696 1.936 1.00 98.60 N +ATOM 2296 CH2 TRP A 291 -0.634 -2.907 5.406 1.00 98.60 C +ATOM 2297 CZ2 TRP A 291 -0.565 -2.928 4.007 1.00 98.60 C +ATOM 2298 CZ3 TRP A 291 -1.189 -1.791 6.058 1.00 98.60 C +ATOM 2299 N LYS A 292 -5.628 0.741 2.615 1.00 97.97 N +ATOM 2300 CA LYS A 292 -6.665 -0.283 2.431 1.00 97.97 C +ATOM 2301 C LYS A 292 -7.606 0.041 1.280 1.00 97.97 C +ATOM 2302 CB LYS A 292 -7.431 -0.523 3.738 1.00 97.97 C +ATOM 2303 O LYS A 292 -7.977 -0.861 0.541 1.00 97.97 O +ATOM 2304 CG LYS A 292 -6.542 -0.973 4.904 1.00 97.97 C +ATOM 2305 CD LYS A 292 -5.572 -2.108 4.555 1.00 97.97 C +ATOM 2306 CE LYS A 292 -4.834 -2.516 5.829 1.00 97.97 C +ATOM 2307 NZ LYS A 292 -4.894 -3.969 6.045 1.00 97.97 N +ATOM 2308 N THR A 293 -7.898 1.317 1.043 1.00 98.19 N +ATOM 2309 CA THR A 293 -8.680 1.764 -0.120 1.00 98.19 C +ATOM 2310 C THR A 293 -7.955 1.441 -1.426 1.00 98.19 C +ATOM 2311 CB THR A 293 -8.970 3.270 -0.043 1.00 98.19 C +ATOM 2312 O THR A 293 -8.546 0.858 -2.332 1.00 98.19 O +ATOM 2313 CG2 THR A 293 -9.845 3.757 -1.197 1.00 98.19 C +ATOM 2314 OG1 THR A 293 -9.658 3.562 1.149 1.00 98.19 O +ATOM 2315 N VAL A 294 -6.659 1.761 -1.528 1.00 98.12 N +ATOM 2316 CA VAL A 294 -5.842 1.442 -2.715 1.00 98.12 C +ATOM 2317 C VAL A 294 -5.711 -0.072 -2.911 1.00 98.12 C +ATOM 2318 CB VAL A 294 -4.456 2.112 -2.617 1.00 98.12 C +ATOM 2319 O VAL A 294 -5.766 -0.549 -4.042 1.00 98.12 O +ATOM 2320 CG1 VAL A 294 -3.484 1.666 -3.720 1.00 98.12 C +ATOM 2321 CG2 VAL A 294 -4.579 3.637 -2.741 1.00 98.12 C +ATOM 2322 N LEU A 295 -5.555 -0.835 -1.827 1.00 97.22 N +ATOM 2323 CA LEU A 295 -5.478 -2.293 -1.881 1.00 97.22 C +ATOM 2324 C LEU A 295 -6.805 -2.919 -2.332 1.00 97.22 C +ATOM 2325 CB LEU A 295 -5.038 -2.815 -0.502 1.00 97.22 C +ATOM 2326 O LEU A 295 -6.795 -3.790 -3.194 1.00 97.22 O +ATOM 2327 CG LEU A 295 -4.834 -4.339 -0.450 1.00 97.22 C +ATOM 2328 CD1 LEU A 295 -3.682 -4.795 -1.347 1.00 97.22 C +ATOM 2329 CD2 LEU A 295 -4.513 -4.763 0.980 1.00 97.22 C +ATOM 2330 N CYS A 296 -7.932 -2.447 -1.794 1.00 96.50 N +ATOM 2331 CA CYS A 296 -9.264 -2.937 -2.135 1.00 96.50 C +ATOM 2332 C CYS A 296 -9.620 -2.631 -3.597 1.00 96.50 C +ATOM 2333 CB CYS A 296 -10.269 -2.320 -1.149 1.00 96.50 C +ATOM 2334 O CYS A 296 -10.076 -3.513 -4.315 1.00 96.50 O +ATOM 2335 SG CYS A 296 -11.920 -3.028 -1.409 1.00 96.50 S +ATOM 2336 N THR A 297 -9.356 -1.407 -4.064 1.00 96.45 N +ATOM 2337 CA THR A 297 -9.691 -0.977 -5.434 1.00 96.45 C +ATOM 2338 C THR A 297 -8.792 -1.619 -6.489 1.00 96.45 C +ATOM 2339 CB THR A 297 -9.655 0.553 -5.579 1.00 96.45 C +ATOM 2340 O THR A 297 -9.285 -2.241 -7.432 1.00 96.45 O +ATOM 2341 CG2 THR A 297 -10.793 1.204 -4.803 1.00 96.45 C +ATOM 2342 OG1 THR A 297 -8.456 1.091 -5.069 1.00 96.45 O +ATOM 2343 N LEU A 298 -7.469 -1.512 -6.331 1.00 96.55 N +ATOM 2344 CA LEU A 298 -6.511 -1.958 -7.348 1.00 96.55 C +ATOM 2345 C LEU A 298 -6.138 -3.437 -7.228 1.00 96.55 C +ATOM 2346 CB LEU A 298 -5.231 -1.116 -7.277 1.00 96.55 C +ATOM 2347 O LEU A 298 -5.721 -4.039 -8.215 1.00 96.55 O +ATOM 2348 CG LEU A 298 -5.395 0.408 -7.343 1.00 96.55 C +ATOM 2349 CD1 LEU A 298 -3.997 1.021 -7.448 1.00 96.55 C +ATOM 2350 CD2 LEU A 298 -6.213 0.855 -8.552 1.00 96.55 C +ATOM 2351 N GLY A 299 -6.244 -4.010 -6.031 1.00 94.90 N +ATOM 2352 CA GLY A 299 -5.848 -5.382 -5.749 1.00 94.90 C +ATOM 2353 C GLY A 299 -4.468 -5.548 -5.124 1.00 94.90 C +ATOM 2354 O GLY A 299 -3.576 -4.698 -5.247 1.00 94.90 O +ATOM 2355 N GLY A 300 -4.283 -6.695 -4.469 1.00 93.73 N +ATOM 2356 CA GLY A 300 -3.012 -7.123 -3.883 1.00 93.73 C +ATOM 2357 C GLY A 300 -2.009 -7.675 -4.898 1.00 93.73 C +ATOM 2358 O GLY A 300 -2.161 -7.574 -6.119 1.00 93.73 O +ATOM 2359 N PHE A 301 -0.935 -8.283 -4.399 1.00 91.48 N +ATOM 2360 CA PHE A 301 0.126 -8.831 -5.239 1.00 91.48 C +ATOM 2361 C PHE A 301 -0.297 -10.058 -6.045 1.00 91.48 C +ATOM 2362 CB PHE A 301 1.360 -9.160 -4.390 1.00 91.48 C +ATOM 2363 O PHE A 301 0.245 -10.242 -7.138 1.00 91.48 O +ATOM 2364 CG PHE A 301 1.985 -7.980 -3.670 1.00 91.48 C +ATOM 2365 CD1 PHE A 301 2.206 -6.761 -4.340 1.00 91.48 C +ATOM 2366 CD2 PHE A 301 2.233 -8.057 -2.290 1.00 91.48 C +ATOM 2367 CE1 PHE A 301 2.682 -5.639 -3.632 1.00 91.48 C +ATOM 2368 CE2 PHE A 301 2.701 -6.932 -1.590 1.00 91.48 C +ATOM 2369 CZ PHE A 301 2.957 -5.731 -2.262 1.00 91.48 C +ATOM 2370 N GLU A 302 -1.218 -10.874 -5.532 1.00 90.82 N +ATOM 2371 CA GLU A 302 -1.740 -12.038 -6.258 1.00 90.82 C +ATOM 2372 C GLU A 302 -2.618 -11.602 -7.433 1.00 90.82 C +ATOM 2373 CB GLU A 302 -2.486 -12.992 -5.316 1.00 90.82 C +ATOM 2374 O GLU A 302 -2.338 -11.979 -8.571 1.00 90.82 O +ATOM 2375 CG GLU A 302 -1.547 -13.545 -4.230 1.00 90.82 C +ATOM 2376 CD GLU A 302 -2.072 -14.814 -3.545 1.00 90.82 C +ATOM 2377 OE1 GLU A 302 -1.208 -15.525 -2.974 1.00 90.82 O +ATOM 2378 OE2 GLU A 302 -3.279 -15.099 -3.664 1.00 90.82 O +ATOM 2379 N GLU A 303 -3.579 -10.704 -7.195 1.00 93.07 N +ATOM 2380 CA GLU A 303 -4.414 -10.113 -8.250 1.00 93.07 C +ATOM 2381 C GLU A 303 -3.564 -9.410 -9.315 1.00 93.07 C +ATOM 2382 CB GLU A 303 -5.399 -9.104 -7.647 1.00 93.07 C +ATOM 2383 O GLU A 303 -3.725 -9.651 -10.510 1.00 93.07 O +ATOM 2384 CG GLU A 303 -6.434 -9.745 -6.707 1.00 93.07 C +ATOM 2385 CD GLU A 303 -7.476 -8.731 -6.210 1.00 93.07 C +ATOM 2386 OE1 GLU A 303 -8.310 -9.067 -5.353 1.00 93.07 O +ATOM 2387 OE2 GLU A 303 -7.477 -7.577 -6.685 1.00 93.07 O +ATOM 2388 N LEU A 304 -2.570 -8.613 -8.904 1.00 94.34 N +ATOM 2389 CA LEU A 304 -1.632 -7.974 -9.829 1.00 94.34 C +ATOM 2390 C LEU A 304 -0.873 -8.992 -10.694 1.00 94.34 C +ATOM 2391 CB LEU A 304 -0.655 -7.130 -9.001 1.00 94.34 C +ATOM 2392 O LEU A 304 -0.575 -8.724 -11.862 1.00 94.34 O +ATOM 2393 CG LEU A 304 0.404 -6.406 -9.849 1.00 94.34 C +ATOM 2394 CD1 LEU A 304 -0.121 -5.142 -10.517 1.00 94.34 C +ATOM 2395 CD2 LEU A 304 1.580 -6.027 -8.959 1.00 94.34 C +ATOM 2396 N GLN A 305 -0.492 -10.136 -10.127 1.00 92.89 N +ATOM 2397 CA GLN A 305 0.212 -11.178 -10.864 1.00 92.89 C +ATOM 2398 C GLN A 305 -0.714 -11.855 -11.886 1.00 92.89 C +ATOM 2399 CB GLN A 305 0.850 -12.150 -9.862 1.00 92.89 C +ATOM 2400 O GLN A 305 -0.258 -12.112 -13.004 1.00 92.89 O +ATOM 2401 CG GLN A 305 1.647 -13.287 -10.508 1.00 92.89 C +ATOM 2402 CD GLN A 305 2.848 -12.866 -11.356 1.00 92.89 C +ATOM 2403 NE2 GLN A 305 3.260 -13.746 -12.242 1.00 92.89 N +ATOM 2404 OE1 GLN A 305 3.470 -11.807 -11.255 1.00 92.89 O +ATOM 2405 N SER A 306 -1.988 -12.065 -11.543 1.00 94.50 N +ATOM 2406 CA SER A 306 -3.030 -12.552 -12.458 1.00 94.50 C +ATOM 2407 C SER A 306 -3.294 -11.561 -13.594 1.00 94.50 C +ATOM 2408 CB SER A 306 -4.320 -12.853 -11.688 1.00 94.50 C +ATOM 2409 O SER A 306 -3.118 -11.927 -14.755 1.00 94.50 O +ATOM 2410 OG SER A 306 -4.057 -13.864 -10.734 1.00 94.50 O +ATOM 2411 N MET A 307 -3.546 -10.283 -13.283 1.00 95.53 N +ATOM 2412 CA MET A 307 -3.726 -9.218 -14.287 1.00 95.53 C +ATOM 2413 C MET A 307 -2.516 -9.104 -15.221 1.00 95.53 C +ATOM 2414 CB MET A 307 -3.913 -7.861 -13.590 1.00 95.53 C +ATOM 2415 O MET A 307 -2.626 -8.869 -16.423 1.00 95.53 O +ATOM 2416 CG MET A 307 -5.242 -7.713 -12.851 1.00 95.53 C +ATOM 2417 SD MET A 307 -5.565 -6.014 -12.301 1.00 95.53 S +ATOM 2418 CE MET A 307 -4.399 -5.815 -10.937 1.00 95.53 C +ATOM 2419 N LYS A 308 -1.307 -9.300 -14.688 1.00 95.31 N +ATOM 2420 CA LYS A 308 -0.091 -9.304 -15.500 1.00 95.31 C +ATOM 2421 C LYS A 308 0.004 -10.521 -16.418 1.00 95.31 C +ATOM 2422 CB LYS A 308 1.107 -9.188 -14.568 1.00 95.31 C +ATOM 2423 O LYS A 308 0.566 -10.391 -17.505 1.00 95.31 O +ATOM 2424 CG LYS A 308 2.408 -9.061 -15.355 1.00 95.31 C +ATOM 2425 CD LYS A 308 3.551 -8.985 -14.362 1.00 95.31 C +ATOM 2426 CE LYS A 308 4.854 -8.954 -15.143 1.00 95.31 C +ATOM 2427 NZ LYS A 308 5.934 -9.400 -14.247 1.00 95.31 N +ATOM 2428 N ALA A 309 -0.445 -11.695 -15.983 1.00 94.96 N +ATOM 2429 CA ALA A 309 -0.473 -12.887 -16.825 1.00 94.96 C +ATOM 2430 C ALA A 309 -1.478 -12.713 -17.973 1.00 94.96 C +ATOM 2431 CB ALA A 309 -0.779 -14.111 -15.954 1.00 94.96 C +ATOM 2432 O ALA A 309 -1.122 -12.946 -19.127 1.00 94.96 O +ATOM 2433 N GLU A 310 -2.665 -12.195 -17.666 1.00 95.70 N +ATOM 2434 CA GLU A 310 -3.707 -11.863 -18.637 1.00 95.70 C +ATOM 2435 C GLU A 310 -3.231 -10.825 -19.661 1.00 95.70 C +ATOM 2436 CB GLU A 310 -4.915 -11.364 -17.850 1.00 95.70 C +ATOM 2437 O GLU A 310 -3.223 -11.100 -20.861 1.00 95.70 O +ATOM 2438 CG GLU A 310 -6.094 -11.003 -18.756 1.00 95.70 C +ATOM 2439 CD GLU A 310 -7.314 -10.573 -17.938 1.00 95.70 C +ATOM 2440 OE1 GLU A 310 -8.403 -10.551 -18.542 1.00 95.70 O +ATOM 2441 OE2 GLU A 310 -7.131 -10.298 -16.728 1.00 95.70 O +ATOM 2442 N LYS A 311 -2.688 -9.686 -19.208 1.00 95.58 N +ATOM 2443 CA LYS A 311 -2.166 -8.643 -20.108 1.00 95.58 C +ATOM 2444 C LYS A 311 -1.033 -9.147 -21.006 1.00 95.58 C +ATOM 2445 CB LYS A 311 -1.773 -7.406 -19.282 1.00 95.58 C +ATOM 2446 O LYS A 311 -0.872 -8.671 -22.124 1.00 95.58 O +ATOM 2447 CG LYS A 311 -1.519 -6.162 -20.155 1.00 95.58 C +ATOM 2448 CD LYS A 311 -1.583 -4.868 -19.323 1.00 95.58 C +ATOM 2449 CE LYS A 311 -1.563 -3.617 -20.216 1.00 95.58 C +ATOM 2450 NZ LYS A 311 -1.925 -2.392 -19.452 1.00 95.58 N +ATOM 2451 N ARG A 312 -0.237 -10.127 -20.556 1.00 96.32 N +ATOM 2452 CA ARG A 312 0.752 -10.788 -21.430 1.00 96.32 C +ATOM 2453 C ARG A 312 0.089 -11.641 -22.501 1.00 96.32 C +ATOM 2454 CB ARG A 312 1.737 -11.646 -20.634 1.00 96.32 C +ATOM 2455 O ARG A 312 0.562 -11.597 -23.629 1.00 96.32 O +ATOM 2456 CG ARG A 312 2.753 -10.767 -19.914 1.00 96.32 C +ATOM 2457 CD ARG A 312 3.749 -11.618 -19.128 1.00 96.32 C +ATOM 2458 NE ARG A 312 4.715 -12.299 -20.012 1.00 96.32 N +ATOM 2459 NH1 ARG A 312 6.026 -10.497 -20.594 1.00 96.32 N +ATOM 2460 NH2 ARG A 312 6.521 -12.517 -21.367 1.00 96.32 N +ATOM 2461 CZ ARG A 312 5.744 -11.770 -20.647 1.00 96.32 C +ATOM 2462 N SER A 313 -0.970 -12.372 -22.157 1.00 96.65 N +ATOM 2463 CA SER A 313 -1.742 -13.165 -23.115 1.00 96.65 C +ATOM 2464 C SER A 313 -2.361 -12.280 -24.197 1.00 96.65 C +ATOM 2465 CB SER A 313 -2.835 -13.951 -22.384 1.00 96.65 C +ATOM 2466 O SER A 313 -2.206 -12.577 -25.376 1.00 96.65 O +ATOM 2467 OG SER A 313 -3.376 -14.931 -23.242 1.00 96.65 O +ATOM 2468 N ILE A 314 -2.977 -11.158 -23.803 1.00 95.29 N +ATOM 2469 CA ILE A 314 -3.578 -10.180 -24.727 1.00 95.29 C +ATOM 2470 C ILE A 314 -2.526 -9.616 -25.695 1.00 95.29 C +ATOM 2471 CB ILE A 314 -4.285 -9.061 -23.922 1.00 95.29 C +ATOM 2472 O ILE A 314 -2.768 -9.524 -26.892 1.00 95.29 O +ATOM 2473 CG1 ILE A 314 -5.482 -9.640 -23.131 1.00 95.29 C +ATOM 2474 CG2 ILE A 314 -4.758 -7.923 -24.846 1.00 95.29 C +ATOM 2475 CD1 ILE A 314 -6.083 -8.674 -22.101 1.00 95.29 C +ATOM 2476 N LEU A 315 -1.325 -9.304 -25.198 1.00 94.92 N +ATOM 2477 CA LEU A 315 -0.215 -8.784 -26.010 1.00 94.92 C +ATOM 2478 C LEU A 315 0.560 -9.868 -26.789 1.00 94.92 C +ATOM 2479 CB LEU A 315 0.720 -7.958 -25.103 1.00 94.92 C +ATOM 2480 O LEU A 315 1.637 -9.583 -27.313 1.00 94.92 O +ATOM 2481 CG LEU A 315 0.093 -6.683 -24.509 1.00 94.92 C +ATOM 2482 CD1 LEU A 315 1.082 -6.069 -23.511 1.00 94.92 C +ATOM 2483 CD2 LEU A 315 -0.234 -5.640 -25.574 1.00 94.92 C +ATOM 2484 N GLY A 316 0.096 -11.123 -26.810 1.00 95.51 N +ATOM 2485 CA GLY A 316 0.784 -12.224 -27.498 1.00 95.51 C +ATOM 2486 C GLY A 316 2.166 -12.570 -26.921 1.00 95.51 C +ATOM 2487 O GLY A 316 3.008 -13.157 -27.600 1.00 95.51 O +ATOM 2488 N LEU A 317 2.440 -12.194 -25.668 1.00 95.09 N +ATOM 2489 CA LEU A 317 3.717 -12.447 -25.005 1.00 95.09 C +ATOM 2490 C LEU A 317 3.712 -13.815 -24.299 1.00 95.09 C +ATOM 2491 CB LEU A 317 4.039 -11.322 -24.007 1.00 95.09 C +ATOM 2492 O LEU A 317 2.736 -14.152 -23.628 1.00 95.09 O +ATOM 2493 CG LEU A 317 4.194 -9.917 -24.615 1.00 95.09 C +ATOM 2494 CD1 LEU A 317 4.442 -8.924 -23.473 1.00 95.09 C +ATOM 2495 CD2 LEU A 317 5.383 -9.843 -25.574 1.00 95.09 C +ATOM 2496 N PRO A 318 4.836 -14.563 -24.300 1.00 92.56 N +ATOM 2497 CA PRO A 318 4.928 -15.845 -23.598 1.00 92.56 C +ATOM 2498 C PRO A 318 4.593 -15.734 -22.101 1.00 92.56 C +ATOM 2499 CB PRO A 318 6.369 -16.327 -23.802 1.00 92.56 C +ATOM 2500 O PRO A 318 4.886 -14.692 -21.490 1.00 92.56 O +ATOM 2501 CG PRO A 318 6.793 -15.645 -25.101 1.00 92.56 C +ATOM 2502 CD PRO A 318 6.046 -14.315 -25.069 1.00 92.56 C +ATOM 2503 N PRO A 319 4.064 -16.791 -21.458 1.00 90.75 N +ATOM 2504 CA PRO A 319 3.809 -16.782 -20.022 1.00 90.75 C +ATOM 2505 C PRO A 319 5.091 -16.505 -19.229 1.00 90.75 C +ATOM 2506 CB PRO A 319 3.192 -18.145 -19.693 1.00 90.75 C +ATOM 2507 O PRO A 319 6.218 -16.705 -19.694 1.00 90.75 O +ATOM 2508 CG PRO A 319 3.718 -19.049 -20.806 1.00 90.75 C +ATOM 2509 CD PRO A 319 3.785 -18.110 -22.010 1.00 90.75 C +ATOM 2510 N LEU A 320 4.933 -15.979 -18.015 1.00 84.57 N +ATOM 2511 CA LEU A 320 6.084 -15.755 -17.146 1.00 84.57 C +ATOM 2512 C LEU A 320 6.658 -17.110 -16.707 1.00 84.57 C +ATOM 2513 CB LEU A 320 5.693 -14.894 -15.935 1.00 84.57 C +ATOM 2514 O LEU A 320 5.888 -17.952 -16.258 1.00 84.57 O +ATOM 2515 CG LEU A 320 5.349 -13.444 -16.305 1.00 84.57 C +ATOM 2516 CD1 LEU A 320 4.745 -12.732 -15.098 1.00 84.57 C +ATOM 2517 CD2 LEU A 320 6.584 -12.645 -16.746 1.00 84.57 C +ATOM 2518 N PRO A 321 7.988 -17.302 -16.760 1.00 79.32 N +ATOM 2519 CA PRO A 321 8.597 -18.577 -16.385 1.00 79.32 C +ATOM 2520 C PRO A 321 8.427 -18.892 -14.894 1.00 79.32 C +ATOM 2521 CB PRO A 321 10.075 -18.448 -16.774 1.00 79.32 C +ATOM 2522 O PRO A 321 8.387 -20.051 -14.508 1.00 79.32 O +ATOM 2523 CG PRO A 321 10.333 -16.942 -16.777 1.00 79.32 C +ATOM 2524 CD PRO A 321 8.994 -16.364 -17.227 1.00 79.32 C +ATOM 2525 N GLU A 322 8.324 -17.860 -14.050 1.00 84.77 N +ATOM 2526 CA GLU A 322 8.211 -18.024 -12.603 1.00 84.77 C +ATOM 2527 C GLU A 322 7.561 -16.811 -11.919 1.00 84.77 C +ATOM 2528 CB GLU A 322 9.601 -18.325 -12.007 1.00 84.77 C +ATOM 2529 O GLU A 322 7.760 -15.652 -12.321 1.00 84.77 O +ATOM 2530 CG GLU A 322 10.648 -17.212 -12.223 1.00 84.77 C +ATOM 2531 CD GLU A 322 12.032 -17.681 -12.710 1.00 84.77 C +ATOM 2532 OE1 GLU A 322 12.923 -16.803 -12.749 1.00 84.77 O +ATOM 2533 OE2 GLU A 322 12.236 -18.788 -13.221 1.00 84.77 O +ATOM 2534 N ASP A 323 6.835 -17.079 -10.832 1.00 85.01 N +ATOM 2535 CA ASP A 323 6.384 -16.066 -9.881 1.00 85.01 C +ATOM 2536 C ASP A 323 7.519 -15.745 -8.903 1.00 85.01 C +ATOM 2537 CB ASP A 323 5.114 -16.526 -9.160 1.00 85.01 C +ATOM 2538 O ASP A 323 7.985 -16.582 -8.131 1.00 85.01 O +ATOM 2539 CG ASP A 323 4.579 -15.497 -8.154 1.00 85.01 C +ATOM 2540 OD1 ASP A 323 5.313 -14.533 -7.806 1.00 85.01 O +ATOM 2541 OD2 ASP A 323 3.439 -15.713 -7.711 1.00 85.01 O +ATOM 2542 N SER A 324 7.965 -14.489 -8.924 1.00 83.71 N +ATOM 2543 CA SER A 324 9.085 -14.059 -8.092 1.00 83.71 C +ATOM 2544 C SER A 324 8.791 -14.152 -6.597 1.00 83.71 C +ATOM 2545 CB SER A 324 9.494 -12.631 -8.445 1.00 83.71 C +ATOM 2546 O SER A 324 9.727 -14.400 -5.851 1.00 83.71 O +ATOM 2547 OG SER A 324 9.862 -12.569 -9.813 1.00 83.71 O +ATOM 2548 N ILE A 325 7.554 -13.936 -6.140 1.00 82.59 N +ATOM 2549 CA ILE A 325 7.236 -14.007 -4.705 1.00 82.59 C +ATOM 2550 C ILE A 325 7.271 -15.466 -4.250 1.00 82.59 C +ATOM 2551 CB ILE A 325 5.896 -13.302 -4.388 1.00 82.59 C +ATOM 2552 O ILE A 325 7.956 -15.765 -3.272 1.00 82.59 O +ATOM 2553 CG1 ILE A 325 6.034 -11.789 -4.695 1.00 82.59 C +ATOM 2554 CG2 ILE A 325 5.495 -13.528 -2.917 1.00 82.59 C +ATOM 2555 CD1 ILE A 325 4.751 -10.977 -4.481 1.00 82.59 C +ATOM 2556 N LYS A 326 6.645 -16.374 -5.008 1.00 83.31 N +ATOM 2557 CA LYS A 326 6.659 -17.818 -4.717 1.00 83.31 C +ATOM 2558 C LYS A 326 8.074 -18.396 -4.725 1.00 83.31 C +ATOM 2559 CB LYS A 326 5.749 -18.576 -5.699 1.00 83.31 C +ATOM 2560 O LYS A 326 8.449 -19.098 -3.793 1.00 83.31 O +ATOM 2561 CG LYS A 326 4.270 -18.200 -5.508 1.00 83.31 C +ATOM 2562 CD LYS A 326 3.331 -18.975 -6.447 1.00 83.31 C +ATOM 2563 CE LYS A 326 1.900 -18.456 -6.239 1.00 83.31 C +ATOM 2564 NZ LYS A 326 0.877 -19.219 -7.000 1.00 83.31 N +ATOM 2565 N VAL A 327 8.904 -18.025 -5.705 1.00 84.31 N +ATOM 2566 CA VAL A 327 10.315 -18.451 -5.735 1.00 84.31 C +ATOM 2567 C VAL A 327 11.070 -17.971 -4.493 1.00 84.31 C +ATOM 2568 CB VAL A 327 11.019 -17.977 -7.021 1.00 84.31 C +ATOM 2569 O VAL A 327 11.821 -18.739 -3.899 1.00 84.31 O +ATOM 2570 CG1 VAL A 327 12.531 -18.224 -6.967 1.00 84.31 C +ATOM 2571 CG2 VAL A 327 10.485 -18.725 -8.245 1.00 84.31 C +ATOM 2572 N ILE A 328 10.869 -16.716 -4.075 1.00 84.16 N +ATOM 2573 CA ILE A 328 11.552 -16.147 -2.902 1.00 84.16 C +ATOM 2574 C ILE A 328 11.116 -16.823 -1.605 1.00 84.16 C +ATOM 2575 CB ILE A 328 11.318 -14.627 -2.811 1.00 84.16 C +ATOM 2576 O ILE A 328 11.963 -17.013 -0.737 1.00 84.16 O +ATOM 2577 CG1 ILE A 328 12.036 -13.917 -3.966 1.00 84.16 C +ATOM 2578 CG2 ILE A 328 11.853 -14.035 -1.496 1.00 84.16 C +ATOM 2579 CD1 ILE A 328 11.540 -12.483 -4.217 1.00 84.16 C +ATOM 2580 N ARG A 329 9.833 -17.184 -1.465 1.00 78.66 N +ATOM 2581 CA ARG A 329 9.329 -17.894 -0.277 1.00 78.66 C +ATOM 2582 C ARG A 329 10.097 -19.197 -0.024 1.00 78.66 C +ATOM 2583 CB ARG A 329 7.815 -18.157 -0.402 1.00 78.66 C +ATOM 2584 O ARG A 329 10.359 -19.527 1.122 1.00 78.66 O +ATOM 2585 CG ARG A 329 6.961 -16.905 -0.130 1.00 78.66 C +ATOM 2586 CD ARG A 329 5.458 -17.225 -0.211 1.00 78.66 C +ATOM 2587 NE ARG A 329 4.608 -16.053 0.100 1.00 78.66 N +ATOM 2588 NH1 ARG A 329 2.564 -17.001 -0.388 1.00 78.66 N +ATOM 2589 NH2 ARG A 329 2.651 -14.894 0.314 1.00 78.66 N +ATOM 2590 CZ ARG A 329 3.284 -15.991 0.010 1.00 78.66 C +ATOM 2591 N ASN A 330 10.565 -19.853 -1.086 1.00 78.83 N +ATOM 2592 CA ASN A 330 11.334 -21.097 -0.998 1.00 78.83 C +ATOM 2593 C ASN A 330 12.861 -20.881 -0.921 1.00 78.83 C +ATOM 2594 CB ASN A 330 10.909 -21.994 -2.173 1.00 78.83 C +ATOM 2595 O ASN A 330 13.630 -21.844 -0.907 1.00 78.83 O +ATOM 2596 CG ASN A 330 9.434 -22.362 -2.122 1.00 78.83 C +ATOM 2597 ND2 ASN A 330 8.863 -22.794 -3.220 1.00 78.83 N +ATOM 2598 OD1 ASN A 330 8.771 -22.271 -1.107 1.00 78.83 O +ATOM 2599 N MET A 331 13.340 -19.632 -0.893 1.00 81.58 N +ATOM 2600 CA MET A 331 14.767 -19.331 -0.775 1.00 81.58 C +ATOM 2601 C MET A 331 15.218 -19.268 0.682 1.00 81.58 C +ATOM 2602 CB MET A 331 15.121 -17.997 -1.442 1.00 81.58 C +ATOM 2603 O MET A 331 14.635 -18.564 1.498 1.00 81.58 O +ATOM 2604 CG MET A 331 15.110 -18.050 -2.963 1.00 81.58 C +ATOM 2605 SD MET A 331 15.733 -16.503 -3.671 1.00 81.58 S +ATOM 2606 CE MET A 331 16.143 -17.126 -5.300 1.00 81.58 C +ATOM 2607 N ARG A 332 16.373 -19.872 0.978 1.00 80.76 N +ATOM 2608 CA ARG A 332 17.079 -19.634 2.247 1.00 80.76 C +ATOM 2609 C ARG A 332 17.795 -18.281 2.254 1.00 80.76 C +ATOM 2610 CB ARG A 332 18.034 -20.798 2.545 1.00 80.76 C +ATOM 2611 O ARG A 332 18.343 -17.877 1.219 1.00 80.76 O +ATOM 2612 CG ARG A 332 18.389 -20.841 4.037 1.00 80.76 C +ATOM 2613 CD ARG A 332 19.336 -21.997 4.340 1.00 80.76 C +ATOM 2614 NE ARG A 332 19.472 -22.168 5.791 1.00 80.76 N +ATOM 2615 NH1 ARG A 332 20.971 -23.919 5.768 1.00 80.76 N +ATOM 2616 NH2 ARG A 332 20.097 -23.194 7.698 1.00 80.76 N +ATOM 2617 CZ ARG A 332 20.181 -23.094 6.406 1.00 80.76 C +ATOM 2618 N ALA A 333 17.871 -17.628 3.412 1.00 80.12 N +ATOM 2619 CA ALA A 333 18.740 -16.474 3.617 1.00 80.12 C +ATOM 2620 C ALA A 333 20.224 -16.837 3.379 1.00 80.12 C +ATOM 2621 CB ALA A 333 18.486 -15.904 5.017 1.00 80.12 C +ATOM 2622 O ALA A 333 20.658 -17.972 3.574 1.00 80.12 O +ATOM 2623 N ALA A 334 21.001 -15.877 2.887 1.00 76.16 N +ATOM 2624 CA ALA A 334 22.451 -15.952 2.795 1.00 76.16 C +ATOM 2625 C ALA A 334 23.095 -15.607 4.146 1.00 76.16 C +ATOM 2626 CB ALA A 334 22.928 -15.013 1.677 1.00 76.16 C +ATOM 2627 O ALA A 334 22.594 -14.766 4.899 1.00 76.16 O +ATOM 2628 N SER A 335 24.248 -16.213 4.430 1.00 74.44 N +ATOM 2629 CA SER A 335 25.033 -15.888 5.621 1.00 74.44 C +ATOM 2630 C SER A 335 25.491 -14.419 5.584 1.00 74.44 C +ATOM 2631 CB SER A 335 26.250 -16.808 5.742 1.00 74.44 C +ATOM 2632 O SER A 335 25.939 -13.950 4.530 1.00 74.44 O +ATOM 2633 OG SER A 335 25.856 -18.161 5.622 1.00 74.44 O +ATOM 2634 N PRO A 336 25.419 -13.684 6.710 1.00 65.13 N +ATOM 2635 CA PRO A 336 25.861 -12.300 6.776 1.00 65.13 C +ATOM 2636 C PRO A 336 27.319 -12.133 6.318 1.00 65.13 C +ATOM 2637 CB PRO A 336 25.693 -11.873 8.237 1.00 65.13 C +ATOM 2638 O PRO A 336 28.168 -12.986 6.607 1.00 65.13 O +ATOM 2639 CG PRO A 336 24.582 -12.784 8.748 1.00 65.13 C +ATOM 2640 CD PRO A 336 24.797 -14.074 7.962 1.00 65.13 C +ATOM 2641 N PRO A 337 27.659 -11.029 5.630 1.00 62.71 N +ATOM 2642 CA PRO A 337 29.051 -10.707 5.362 1.00 62.71 C +ATOM 2643 C PRO A 337 29.792 -10.452 6.683 1.00 62.71 C +ATOM 2644 CB PRO A 337 29.017 -9.487 4.442 1.00 62.71 C +ATOM 2645 O PRO A 337 29.236 -9.850 7.602 1.00 62.71 O +ATOM 2646 CG PRO A 337 27.683 -8.815 4.773 1.00 62.71 C +ATOM 2647 CD PRO A 337 26.773 -9.978 5.157 1.00 62.71 C +ATOM 2648 N ALA A 338 31.057 -10.885 6.740 1.00 58.92 N +ATOM 2649 CA ALA A 338 31.921 -10.733 7.911 1.00 58.92 C +ATOM 2650 C ALA A 338 31.933 -9.275 8.398 1.00 58.92 C +ATOM 2651 CB ALA A 338 33.328 -11.227 7.547 1.00 58.92 C +ATOM 2652 O ALA A 338 32.054 -8.340 7.592 1.00 58.92 O +ATOM 2653 N SER A 339 31.763 -9.094 9.705 1.00 59.49 N +ATOM 2654 CA SER A 339 31.801 -7.794 10.360 1.00 59.49 C +ATOM 2655 C SER A 339 33.209 -7.184 10.280 1.00 59.49 C +ATOM 2656 CB SER A 339 31.271 -7.922 11.797 1.00 59.49 C +ATOM 2657 O SER A 339 34.190 -7.878 10.012 1.00 59.49 O +ATOM 2658 OG SER A 339 32.291 -8.184 12.727 1.00 59.49 O +ATOM 2659 N ALA A 340 33.329 -5.867 10.488 1.00 57.49 N +ATOM 2660 CA ALA A 340 34.646 -5.229 10.567 1.00 57.49 C +ATOM 2661 C ALA A 340 35.498 -5.837 11.697 1.00 57.49 C +ATOM 2662 CB ALA A 340 34.463 -3.717 10.744 1.00 57.49 C +ATOM 2663 O ALA A 340 36.698 -6.013 11.521 1.00 57.49 O +ATOM 2664 N SER A 341 34.862 -6.228 12.806 1.00 56.29 N +ATOM 2665 CA SER A 341 35.475 -6.971 13.908 1.00 56.29 C +ATOM 2666 C SER A 341 36.015 -8.321 13.433 1.00 56.29 C +ATOM 2667 CB SER A 341 34.456 -7.205 15.039 1.00 56.29 C +ATOM 2668 O SER A 341 37.174 -8.630 13.680 1.00 56.29 O +ATOM 2669 OG SER A 341 33.315 -6.358 14.953 1.00 56.29 O +ATOM 2670 N ASP A 342 35.220 -9.079 12.673 1.00 58.28 N +ATOM 2671 CA ASP A 342 35.595 -10.411 12.173 1.00 58.28 C +ATOM 2672 C ASP A 342 36.794 -10.329 11.212 1.00 58.28 C +ATOM 2673 CB ASP A 342 34.437 -11.067 11.396 1.00 58.28 C +ATOM 2674 O ASP A 342 37.647 -11.215 11.177 1.00 58.28 O +ATOM 2675 CG ASP A 342 33.061 -11.115 12.061 1.00 58.28 C +ATOM 2676 OD1 ASP A 342 32.910 -10.711 13.229 1.00 58.28 O +ATOM 2677 OD2 ASP A 342 32.096 -11.348 11.297 1.00 58.28 O +ATOM 2678 N LEU A 343 36.863 -9.252 10.420 1.00 66.33 N +ATOM 2679 CA LEU A 343 37.980 -8.967 9.516 1.00 66.33 C +ATOM 2680 C LEU A 343 39.260 -8.611 10.287 1.00 66.33 C +ATOM 2681 CB LEU A 343 37.565 -7.835 8.558 1.00 66.33 C +ATOM 2682 O LEU A 343 40.334 -9.099 9.930 1.00 66.33 O +ATOM 2683 CG LEU A 343 36.660 -8.321 7.412 1.00 66.33 C +ATOM 2684 CD1 LEU A 343 35.797 -7.179 6.873 1.00 66.33 C +ATOM 2685 CD2 LEU A 343 37.493 -8.868 6.249 1.00 66.33 C +ATOM 2686 N ILE A 344 39.147 -7.815 11.357 1.00 70.25 N +ATOM 2687 CA ILE A 344 40.272 -7.477 12.243 1.00 70.25 C +ATOM 2688 C ILE A 344 40.773 -8.734 12.968 1.00 70.25 C +ATOM 2689 CB ILE A 344 39.862 -6.353 13.227 1.00 70.25 C +ATOM 2690 O ILE A 344 41.977 -8.975 13.027 1.00 70.25 O +ATOM 2691 CG1 ILE A 344 39.636 -5.024 12.467 1.00 70.25 C +ATOM 2692 CG2 ILE A 344 40.934 -6.139 14.315 1.00 70.25 C +ATOM 2693 CD1 ILE A 344 38.838 -3.984 13.268 1.00 70.25 C +ATOM 2694 N GLU A 345 39.870 -9.584 13.456 1.00 62.04 N +ATOM 2695 CA GLU A 345 40.228 -10.822 14.152 1.00 62.04 C +ATOM 2696 C GLU A 345 40.870 -11.854 13.202 1.00 62.04 C +ATOM 2697 CB GLU A 345 38.978 -11.393 14.838 1.00 62.04 C +ATOM 2698 O GLU A 345 41.823 -12.543 13.573 1.00 62.04 O +ATOM 2699 CG GLU A 345 39.342 -12.143 16.127 1.00 62.04 C +ATOM 2700 CD GLU A 345 38.213 -13.055 16.625 1.00 62.04 C +ATOM 2701 OE1 GLU A 345 38.566 -14.071 17.276 1.00 62.04 O +ATOM 2702 OE2 GLU A 345 37.057 -12.887 16.189 1.00 62.04 O +ATOM 2703 N GLN A 346 40.423 -11.928 11.939 1.00 59.71 N +ATOM 2704 CA GLN A 346 41.082 -12.740 10.907 1.00 59.71 C +ATOM 2705 C GLN A 346 42.476 -12.216 10.538 1.00 59.71 C +ATOM 2706 CB GLN A 346 40.209 -12.847 9.647 1.00 59.71 C +ATOM 2707 O GLN A 346 43.384 -13.023 10.318 1.00 59.71 O +ATOM 2708 CG GLN A 346 39.139 -13.936 9.793 1.00 59.71 C +ATOM 2709 CD GLN A 346 38.358 -14.197 8.507 1.00 59.71 C +ATOM 2710 NE2 GLN A 346 37.595 -15.268 8.460 1.00 59.71 N +ATOM 2711 OE1 GLN A 346 38.427 -13.498 7.508 1.00 59.71 O +ATOM 2712 N GLN A 347 42.680 -10.895 10.506 1.00 61.23 N +ATOM 2713 CA GLN A 347 44.014 -10.310 10.335 1.00 61.23 C +ATOM 2714 C GLN A 347 44.926 -10.616 11.531 1.00 61.23 C +ATOM 2715 CB GLN A 347 43.912 -8.797 10.077 1.00 61.23 C +ATOM 2716 O GLN A 347 46.075 -11.009 11.331 1.00 61.23 O +ATOM 2717 CG GLN A 347 43.856 -8.493 8.573 1.00 61.23 C +ATOM 2718 CD GLN A 347 43.776 -6.999 8.267 1.00 61.23 C +ATOM 2719 NE2 GLN A 347 44.174 -6.576 7.086 1.00 61.23 N +ATOM 2720 OE1 GLN A 347 43.348 -6.181 9.060 1.00 61.23 O +ATOM 2721 N GLN A 348 44.412 -10.548 12.762 1.00 64.12 N +ATOM 2722 CA GLN A 348 45.182 -10.888 13.965 1.00 64.12 C +ATOM 2723 C GLN A 348 45.519 -12.387 14.052 1.00 64.12 C +ATOM 2724 CB GLN A 348 44.420 -10.424 15.212 1.00 64.12 C +ATOM 2725 O GLN A 348 46.621 -12.746 14.468 1.00 64.12 O +ATOM 2726 CG GLN A 348 44.448 -8.894 15.368 1.00 64.12 C +ATOM 2727 CD GLN A 348 43.667 -8.412 16.586 1.00 64.12 C +ATOM 2728 NE2 GLN A 348 43.640 -7.124 16.845 1.00 64.12 N +ATOM 2729 OE1 GLN A 348 43.078 -9.171 17.335 1.00 64.12 O +ATOM 2730 N LYS A 349 44.624 -13.279 13.599 1.00 54.53 N +ATOM 2731 CA LYS A 349 44.900 -14.727 13.521 1.00 54.53 C +ATOM 2732 C LYS A 349 45.920 -15.082 12.435 1.00 54.53 C +ATOM 2733 CB LYS A 349 43.589 -15.520 13.365 1.00 54.53 C +ATOM 2734 O LYS A 349 46.692 -16.018 12.637 1.00 54.53 O +ATOM 2735 CG LYS A 349 42.862 -15.643 14.715 1.00 54.53 C +ATOM 2736 CD LYS A 349 41.475 -16.300 14.612 1.00 54.53 C +ATOM 2737 CE LYS A 349 40.839 -16.280 16.014 1.00 54.53 C +ATOM 2738 NZ LYS A 349 39.358 -16.389 16.015 1.00 54.53 N +ATOM 2739 N ARG A 350 45.983 -14.333 11.323 1.00 51.92 N +ATOM 2740 CA ARG A 350 47.058 -14.482 10.321 1.00 51.92 C +ATOM 2741 C ARG A 350 48.418 -14.031 10.861 1.00 51.92 C +ATOM 2742 CB ARG A 350 46.695 -13.775 9.004 1.00 51.92 C +ATOM 2743 O ARG A 350 49.393 -14.739 10.648 1.00 51.92 O +ATOM 2744 CG ARG A 350 45.785 -14.658 8.136 1.00 51.92 C +ATOM 2745 CD ARG A 350 45.515 -13.998 6.779 1.00 51.92 C +ATOM 2746 NE ARG A 350 44.838 -14.924 5.846 1.00 51.92 N +ATOM 2747 NH1 ARG A 350 44.904 -13.570 3.995 1.00 51.92 N +ATOM 2748 NH2 ARG A 350 44.084 -15.636 3.814 1.00 51.92 N +ATOM 2749 CZ ARG A 350 44.608 -14.706 4.562 1.00 51.92 C +ATOM 2750 N GLY A 351 48.464 -12.970 11.669 1.00 45.13 N +ATOM 2751 CA GLY A 351 49.698 -12.501 12.318 1.00 45.13 C +ATOM 2752 C GLY A 351 50.305 -13.447 13.369 1.00 45.13 C +ATOM 2753 O GLY A 351 51.434 -13.232 13.790 1.00 45.13 O +ATOM 2754 N ARG A 352 49.598 -14.504 13.801 1.00 47.54 N +ATOM 2755 CA ARG A 352 50.104 -15.480 14.792 1.00 47.54 C +ATOM 2756 C ARG A 352 50.657 -16.782 14.203 1.00 47.54 C +ATOM 2757 CB ARG A 352 49.040 -15.748 15.878 1.00 47.54 C +ATOM 2758 O ARG A 352 51.143 -17.609 14.970 1.00 47.54 O +ATOM 2759 CG ARG A 352 49.298 -14.919 17.146 1.00 47.54 C +ATOM 2760 CD ARG A 352 48.398 -15.408 18.289 1.00 47.54 C +ATOM 2761 NE ARG A 352 48.623 -14.640 19.530 1.00 47.54 N +ATOM 2762 NH1 ARG A 352 47.891 -16.222 21.034 1.00 47.54 N +ATOM 2763 NH2 ARG A 352 48.586 -14.238 21.772 1.00 47.54 N +ATOM 2764 CZ ARG A 352 48.367 -15.036 20.766 1.00 47.54 C +ATOM 2765 N ARG A 353 50.579 -17.003 12.884 1.00 40.34 N +ATOM 2766 CA ARG A 353 51.012 -18.268 12.251 1.00 40.34 C +ATOM 2767 C ARG A 353 52.398 -18.241 11.600 1.00 40.34 C +ATOM 2768 CB ARG A 353 49.915 -18.824 11.322 1.00 40.34 C +ATOM 2769 O ARG A 353 52.842 -19.282 11.130 1.00 40.34 O +ATOM 2770 CG ARG A 353 48.965 -19.749 12.101 1.00 40.34 C +ATOM 2771 CD ARG A 353 47.958 -20.420 11.161 1.00 40.34 C +ATOM 2772 NE ARG A 353 47.140 -21.429 11.865 1.00 40.34 N +ATOM 2773 NH1 ARG A 353 45.906 -22.122 10.056 1.00 40.34 N +ATOM 2774 NH2 ARG A 353 45.587 -23.092 12.039 1.00 40.34 N +ATOM 2775 CZ ARG A 353 46.217 -22.205 11.320 1.00 40.34 C +ATOM 2776 N GLU A 354 53.122 -17.129 11.642 1.00 32.04 N +ATOM 2777 CA GLU A 354 54.449 -17.029 11.023 1.00 32.04 C +ATOM 2778 C GLU A 354 55.568 -17.133 12.066 1.00 32.04 C +ATOM 2779 CB GLU A 354 54.527 -15.791 10.124 1.00 32.04 C +ATOM 2780 O GLU A 354 56.180 -16.156 12.476 1.00 32.04 O +ATOM 2781 CG GLU A 354 53.567 -15.961 8.932 1.00 32.04 C +ATOM 2782 CD GLU A 354 53.648 -14.830 7.902 1.00 32.04 C +ATOM 2783 OE1 GLU A 354 52.968 -14.982 6.862 1.00 32.04 O +ATOM 2784 OE2 GLU A 354 54.327 -13.818 8.180 1.00 32.04 O +ATOM 2785 N HIS A 355 55.830 -18.361 12.512 1.00 31.97 N +ATOM 2786 CA HIS A 355 57.094 -18.728 13.156 1.00 31.97 C +ATOM 2787 C HIS A 355 57.480 -20.151 12.729 1.00 31.97 C +ATOM 2788 CB HIS A 355 57.056 -18.494 14.686 1.00 31.97 C +ATOM 2789 O HIS A 355 57.511 -21.080 13.530 1.00 31.97 O +ATOM 2790 CG HIS A 355 58.067 -17.479 15.168 1.00 31.97 C +ATOM 2791 CD2 HIS A 355 57.782 -16.308 15.818 1.00 31.97 C +ATOM 2792 ND1 HIS A 355 59.441 -17.543 15.048 1.00 31.97 N +ATOM 2793 CE1 HIS A 355 59.962 -16.437 15.609 1.00 31.97 C +ATOM 2794 NE2 HIS A 355 58.988 -15.665 16.109 1.00 31.97 N +ATOM 2795 N LYS A 356 57.736 -20.342 11.429 1.00 31.19 N +ATOM 2796 CA LYS A 356 58.611 -21.412 10.923 1.00 31.19 C +ATOM 2797 C LYS A 356 59.053 -21.103 9.490 1.00 31.19 C +ATOM 2798 CB LYS A 356 57.957 -22.808 11.055 1.00 31.19 C +ATOM 2799 O LYS A 356 58.254 -21.147 8.567 1.00 31.19 O +ATOM 2800 CG LYS A 356 58.723 -23.655 12.092 1.00 31.19 C +ATOM 2801 CD LYS A 356 58.003 -24.963 12.433 1.00 31.19 C +ATOM 2802 CE LYS A 356 58.787 -25.710 13.520 1.00 31.19 C +ATOM 2803 NZ LYS A 356 58.174 -27.025 13.835 1.00 31.19 N +ATOM 2804 N ALA A 357 60.332 -20.739 9.404 1.00 29.61 N +ATOM 2805 CA ALA A 357 61.250 -20.700 8.267 1.00 29.61 C +ATOM 2806 C ALA A 357 60.658 -20.814 6.848 1.00 29.61 C +ATOM 2807 CB ALA A 357 62.284 -21.809 8.519 1.00 29.61 C +ATOM 2808 O ALA A 357 60.329 -21.908 6.395 1.00 29.61 O +ATOM 2809 N LEU A 358 60.686 -19.698 6.112 1.00 31.19 N +ATOM 2810 CA LEU A 358 60.727 -19.701 4.652 1.00 31.19 C +ATOM 2811 C LEU A 358 62.002 -18.979 4.201 1.00 31.19 C +ATOM 2812 CB LEU A 358 59.446 -19.088 4.056 1.00 31.19 C +ATOM 2813 O LEU A 358 62.275 -17.847 4.605 1.00 31.19 O +ATOM 2814 CG LEU A 358 59.142 -19.647 2.652 1.00 31.19 C +ATOM 2815 CD1 LEU A 358 58.461 -21.017 2.742 1.00 31.19 C +ATOM 2816 CD2 LEU A 358 58.216 -18.707 1.885 1.00 31.19 C +ATOM 2817 N ILE A 359 62.807 -19.694 3.421 1.00 36.42 N +ATOM 2818 CA ILE A 359 64.026 -19.210 2.780 1.00 36.42 C +ATOM 2819 C ILE A 359 63.646 -18.171 1.720 1.00 36.42 C +ATOM 2820 CB ILE A 359 64.815 -20.419 2.218 1.00 36.42 C +ATOM 2821 O ILE A 359 62.720 -18.369 0.939 1.00 36.42 O +ATOM 2822 CG1 ILE A 359 65.459 -21.183 3.402 1.00 36.42 C +ATOM 2823 CG2 ILE A 359 65.883 -20.016 1.185 1.00 36.42 C +ATOM 2824 CD1 ILE A 359 66.031 -22.557 3.034 1.00 36.42 C +ATOM 2825 N LYS A 360 64.393 -17.066 1.751 1.00 31.21 N +ATOM 2826 CA LYS A 360 64.429 -15.941 0.812 1.00 31.21 C +ATOM 2827 C LYS A 360 64.191 -16.339 -0.650 1.00 31.21 C +ATOM 2828 CB LYS A 360 65.855 -15.355 0.871 1.00 31.21 C +ATOM 2829 O LYS A 360 64.994 -17.087 -1.197 1.00 31.21 O +ATOM 2830 CG LYS A 360 66.180 -14.521 2.114 1.00 31.21 C +ATOM 2831 CD LYS A 360 67.683 -14.201 2.128 1.00 31.21 C +ATOM 2832 CE LYS A 360 67.986 -13.074 3.117 1.00 31.21 C +ATOM 2833 NZ LYS A 360 69.435 -12.759 3.151 1.00 31.21 N +ATOM 2834 N GLN A 361 63.261 -15.653 -1.311 1.00 33.75 N +ATOM 2835 CA GLN A 361 63.634 -14.880 -2.495 1.00 33.75 C +ATOM 2836 C GLN A 361 62.705 -13.671 -2.662 1.00 33.75 C +ATOM 2837 CB GLN A 361 63.740 -15.743 -3.763 1.00 33.75 C +ATOM 2838 O GLN A 361 61.483 -13.789 -2.646 1.00 33.75 O +ATOM 2839 CG GLN A 361 64.918 -15.256 -4.629 1.00 33.75 C +ATOM 2840 CD GLN A 361 65.292 -16.223 -5.748 1.00 33.75 C +ATOM 2841 NE2 GLN A 361 66.147 -15.820 -6.662 1.00 33.75 N +ATOM 2842 OE1 GLN A 361 64.859 -17.358 -5.820 1.00 33.75 O +ATOM 2843 N ASP A 362 63.355 -12.514 -2.715 1.00 30.67 N +ATOM 2844 CA ASP A 362 62.817 -11.162 -2.685 1.00 30.67 C +ATOM 2845 C ASP A 362 62.194 -10.702 -4.013 1.00 30.67 C +ATOM 2846 CB ASP A 362 63.985 -10.208 -2.333 1.00 30.67 C +ATOM 2847 O ASP A 362 62.614 -11.108 -5.096 1.00 30.67 O +ATOM 2848 CG ASP A 362 64.146 -9.930 -0.839 1.00 30.67 C +ATOM 2849 OD1 ASP A 362 63.112 -9.668 -0.189 1.00 30.67 O +ATOM 2850 OD2 ASP A 362 65.300 -10.007 -0.354 1.00 30.67 O +ATOM 2851 N ASN A 363 61.319 -9.705 -3.842 1.00 32.75 N +ATOM 2852 CA ASN A 363 60.979 -8.591 -4.733 1.00 32.75 C +ATOM 2853 C ASN A 363 59.797 -8.719 -5.702 1.00 32.75 C +ATOM 2854 CB ASN A 363 62.232 -7.949 -5.356 1.00 32.75 C +ATOM 2855 O ASN A 363 59.931 -9.052 -6.877 1.00 32.75 O +ATOM 2856 CG ASN A 363 63.065 -7.186 -4.343 1.00 32.75 C +ATOM 2857 ND2 ASN A 363 64.247 -6.766 -4.718 1.00 32.75 N +ATOM 2858 OD1 ASN A 363 62.671 -6.926 -3.220 1.00 32.75 O +ATOM 2859 N LEU A 364 58.666 -8.190 -5.227 1.00 28.49 N +ATOM 2860 CA LEU A 364 57.806 -7.321 -6.020 1.00 28.49 C +ATOM 2861 C LEU A 364 57.501 -6.068 -5.186 1.00 28.49 C +ATOM 2862 CB LEU A 364 56.515 -8.072 -6.414 1.00 28.49 C +ATOM 2863 O LEU A 364 56.846 -6.188 -4.157 1.00 28.49 O +ATOM 2864 CG LEU A 364 55.994 -7.640 -7.795 1.00 28.49 C +ATOM 2865 CD1 LEU A 364 56.652 -8.483 -8.890 1.00 28.49 C +ATOM 2866 CD2 LEU A 364 54.479 -7.821 -7.899 1.00 28.49 C +ATOM 2867 N ASP A 365 57.998 -4.902 -5.605 1.00 29.19 N +ATOM 2868 CA ASP A 365 57.253 -3.638 -5.555 1.00 29.19 C +ATOM 2869 C ASP A 365 58.008 -2.505 -6.276 1.00 29.19 C +ATOM 2870 CB ASP A 365 56.862 -3.202 -4.120 1.00 29.19 C +ATOM 2871 O ASP A 365 59.233 -2.417 -6.225 1.00 29.19 O +ATOM 2872 CG ASP A 365 55.433 -3.619 -3.716 1.00 29.19 C +ATOM 2873 OD1 ASP A 365 54.593 -3.824 -4.629 1.00 29.19 O +ATOM 2874 OD2 ASP A 365 55.139 -3.603 -2.499 1.00 29.19 O +ATOM 2875 N ALA A 366 57.209 -1.618 -6.881 1.00 29.68 N +ATOM 2876 CA ALA A 366 57.536 -0.339 -7.525 1.00 29.68 C +ATOM 2877 C ALA A 366 58.020 -0.385 -8.994 1.00 29.68 C +ATOM 2878 CB ALA A 366 58.444 0.494 -6.603 1.00 29.68 C +ATOM 2879 O ALA A 366 59.175 -0.673 -9.276 1.00 29.68 O +ATOM 2880 N PHE A 367 57.162 0.012 -9.945 1.00 33.04 N +ATOM 2881 CA PHE A 367 57.179 1.380 -10.498 1.00 33.04 C +ATOM 2882 C PHE A 367 56.133 1.597 -11.613 1.00 33.04 C +ATOM 2883 CB PHE A 367 58.566 1.851 -10.992 1.00 33.04 C +ATOM 2884 O PHE A 367 56.045 0.861 -12.588 1.00 33.04 O +ATOM 2885 CG PHE A 367 59.165 2.939 -10.110 1.00 33.04 C +ATOM 2886 CD1 PHE A 367 58.951 4.295 -10.425 1.00 33.04 C +ATOM 2887 CD2 PHE A 367 59.914 2.608 -8.965 1.00 33.04 C +ATOM 2888 CE1 PHE A 367 59.474 5.307 -9.599 1.00 33.04 C +ATOM 2889 CE2 PHE A 367 60.419 3.618 -8.126 1.00 33.04 C +ATOM 2890 CZ PHE A 367 60.202 4.970 -8.444 1.00 33.04 C +ATOM 2891 N ASN A 368 55.348 2.647 -11.382 1.00 29.64 N +ATOM 2892 CA ASN A 368 54.753 3.639 -12.279 1.00 29.64 C +ATOM 2893 C ASN A 368 55.070 3.635 -13.796 1.00 29.64 C +ATOM 2894 CB ASN A 368 55.204 5.003 -11.690 1.00 29.64 C +ATOM 2895 O ASN A 368 56.218 3.511 -14.201 1.00 29.64 O +ATOM 2896 CG ASN A 368 54.061 5.902 -11.273 1.00 29.64 C +ATOM 2897 ND2 ASN A 368 54.296 7.187 -11.220 1.00 29.64 N +ATOM 2898 OD1 ASN A 368 52.968 5.458 -10.965 1.00 29.64 O +ATOM 2899 N GLU A 369 54.015 3.957 -14.562 1.00 30.83 N +ATOM 2900 CA GLU A 369 53.953 4.807 -15.773 1.00 30.83 C +ATOM 2901 C GLU A 369 55.042 4.699 -16.860 1.00 30.83 C +ATOM 2902 CB GLU A 369 53.836 6.284 -15.345 1.00 30.83 C +ATOM 2903 O GLU A 369 56.183 5.114 -16.663 1.00 30.83 O +ATOM 2904 CG GLU A 369 52.468 6.635 -14.742 1.00 30.83 C +ATOM 2905 CD GLU A 369 52.380 8.100 -14.280 1.00 30.83 C +ATOM 2906 OE1 GLU A 369 51.260 8.652 -14.334 1.00 30.83 O +ATOM 2907 OE2 GLU A 369 53.411 8.632 -13.807 1.00 30.83 O +ATOM 2908 N ARG A 370 54.626 4.356 -18.095 1.00 31.99 N +ATOM 2909 CA ARG A 370 55.231 4.927 -19.315 1.00 31.99 C +ATOM 2910 C ARG A 370 54.297 4.937 -20.536 1.00 31.99 C +ATOM 2911 CB ARG A 370 56.586 4.261 -19.631 1.00 31.99 C +ATOM 2912 O ARG A 370 54.026 3.908 -21.142 1.00 31.99 O +ATOM 2913 CG ARG A 370 57.699 5.318 -19.569 1.00 31.99 C +ATOM 2914 CD ARG A 370 59.073 4.681 -19.762 1.00 31.99 C +ATOM 2915 NE ARG A 370 60.145 5.648 -19.463 1.00 31.99 N +ATOM 2916 NH1 ARG A 370 61.907 4.239 -19.856 1.00 31.99 N +ATOM 2917 NH2 ARG A 370 62.293 6.314 -19.120 1.00 31.99 N +ATOM 2918 CZ ARG A 370 61.439 5.398 -19.482 1.00 31.99 C +ATOM 2919 N ASP A 371 53.776 6.136 -20.790 1.00 36.01 N +ATOM 2920 CA ASP A 371 53.782 6.931 -22.035 1.00 36.01 C +ATOM 2921 C ASP A 371 53.878 6.221 -23.416 1.00 36.01 C +ATOM 2922 CB ASP A 371 54.918 7.958 -21.879 1.00 36.01 C +ATOM 2923 O ASP A 371 54.896 5.585 -23.708 1.00 36.01 O +ATOM 2924 CG ASP A 371 54.793 9.184 -22.789 1.00 36.01 C +ATOM 2925 OD1 ASP A 371 53.876 9.210 -23.638 1.00 36.01 O +ATOM 2926 OD2 ASP A 371 55.614 10.101 -22.584 1.00 36.01 O +ATOM 2927 N PRO A 372 52.877 6.395 -24.308 1.00 37.22 N +ATOM 2928 CA PRO A 372 52.854 5.854 -25.662 1.00 37.22 C +ATOM 2929 C PRO A 372 53.377 6.852 -26.716 1.00 37.22 C +ATOM 2930 CB PRO A 372 51.379 5.483 -25.870 1.00 37.22 C +ATOM 2931 O PRO A 372 52.624 7.252 -27.593 1.00 37.22 O +ATOM 2932 CG PRO A 372 50.650 6.638 -25.184 1.00 37.22 C +ATOM 2933 CD PRO A 372 51.581 7.011 -24.030 1.00 37.22 C +ATOM 2934 N TYR A 373 54.657 7.235 -26.687 1.00 31.14 N +ATOM 2935 CA TYR A 373 55.309 7.903 -27.829 1.00 31.14 C +ATOM 2936 C TYR A 373 56.811 7.598 -27.894 1.00 31.14 C +ATOM 2937 CB TYR A 373 55.067 9.430 -27.819 1.00 31.14 C +ATOM 2938 O TYR A 373 57.633 8.385 -27.431 1.00 31.14 O +ATOM 2939 CG TYR A 373 53.700 9.870 -28.309 1.00 31.14 C +ATOM 2940 CD1 TYR A 373 53.415 9.902 -29.690 1.00 31.14 C +ATOM 2941 CD2 TYR A 373 52.701 10.208 -27.375 1.00 31.14 C +ATOM 2942 CE1 TYR A 373 52.127 10.259 -30.137 1.00 31.14 C +ATOM 2943 CE2 TYR A 373 51.410 10.552 -27.818 1.00 31.14 C +ATOM 2944 OH TYR A 373 49.874 10.904 -29.626 1.00 31.14 O +ATOM 2945 CZ TYR A 373 51.122 10.574 -29.199 1.00 31.14 C +ATOM 2946 N LYS A 374 57.184 6.485 -28.539 1.00 34.55 N +ATOM 2947 CA LYS A 374 58.435 6.381 -29.310 1.00 34.55 C +ATOM 2948 C LYS A 374 58.252 5.430 -30.489 1.00 34.55 C +ATOM 2949 CB LYS A 374 59.648 5.957 -28.463 1.00 34.55 C +ATOM 2950 O LYS A 374 57.813 4.299 -30.314 1.00 34.55 O +ATOM 2951 CG LYS A 374 60.259 7.149 -27.709 1.00 34.55 C +ATOM 2952 CD LYS A 374 61.747 6.960 -27.426 1.00 34.55 C +ATOM 2953 CE LYS A 374 62.282 8.239 -26.777 1.00 34.55 C +ATOM 2954 NZ LYS A 374 63.749 8.157 -26.598 1.00 34.55 N +ATOM 2955 N ALA A 375 58.578 5.950 -31.666 1.00 33.76 N +ATOM 2956 CA ALA A 375 58.553 5.276 -32.947 1.00 33.76 C +ATOM 2957 C ALA A 375 59.935 4.696 -33.297 1.00 33.76 C +ATOM 2958 CB ALA A 375 58.082 6.292 -33.998 1.00 33.76 C +ATOM 2959 O ALA A 375 60.948 5.358 -33.080 1.00 33.76 O +ATOM 2960 N ASP A 376 59.857 3.485 -33.844 1.00 32.47 N +ATOM 2961 CA ASP A 376 60.559 2.886 -34.987 1.00 32.47 C +ATOM 2962 C ASP A 376 62.066 2.569 -35.037 1.00 32.47 C +ATOM 2963 CB ASP A 376 60.087 3.532 -36.311 1.00 32.47 C +ATOM 2964 O ASP A 376 62.914 3.238 -34.451 1.00 32.47 O +ATOM 2965 CG ASP A 376 59.495 2.527 -37.312 1.00 32.47 C +ATOM 2966 OD1 ASP A 376 59.698 1.305 -37.119 1.00 32.47 O +ATOM 2967 OD2 ASP A 376 58.767 2.999 -38.212 1.00 32.47 O +ATOM 2968 N ASP A 377 62.283 1.553 -35.888 1.00 32.97 N +ATOM 2969 CA ASP A 377 63.472 0.924 -36.479 1.00 32.97 C +ATOM 2970 C ASP A 377 64.226 -0.157 -35.678 1.00 32.97 C +ATOM 2971 CB ASP A 377 64.429 1.972 -37.091 1.00 32.97 C +ATOM 2972 O ASP A 377 64.666 0.083 -34.558 1.00 32.97 O +ATOM 2973 CG ASP A 377 64.059 2.391 -38.517 1.00 32.97 C +ATOM 2974 OD1 ASP A 377 63.585 1.506 -39.269 1.00 32.97 O +ATOM 2975 OD2 ASP A 377 64.387 3.536 -38.898 1.00 32.97 O +ATOM 2976 N SER A 378 64.578 -1.338 -36.214 1.00 32.55 N +ATOM 2977 CA SER A 378 64.065 -2.268 -37.255 1.00 32.55 C +ATOM 2978 C SER A 378 65.036 -3.481 -37.322 1.00 32.55 C +ATOM 2979 CB SER A 378 63.936 -1.654 -38.668 1.00 32.55 C +ATOM 2980 O SER A 378 66.180 -3.345 -36.887 1.00 32.55 O +ATOM 2981 OG SER A 378 64.973 -0.760 -39.009 1.00 32.55 O +ATOM 2982 N ARG A 379 64.585 -4.603 -37.937 1.00 31.77 N +ATOM 2983 CA ARG A 379 65.337 -5.794 -38.463 1.00 31.77 C +ATOM 2984 C ARG A 379 65.687 -6.910 -37.457 1.00 31.77 C +ATOM 2985 CB ARG A 379 66.575 -5.305 -39.233 1.00 31.77 C +ATOM 2986 O ARG A 379 66.054 -6.597 -36.334 1.00 31.77 O +ATOM 2987 CG ARG A 379 66.167 -4.498 -40.469 1.00 31.77 C +ATOM 2988 CD ARG A 379 67.392 -3.856 -41.095 1.00 31.77 C +ATOM 2989 NE ARG A 379 67.009 -3.068 -42.279 1.00 31.77 N +ATOM 2990 NH1 ARG A 379 68.948 -3.407 -43.434 1.00 31.77 N +ATOM 2991 NH2 ARG A 379 67.294 -2.219 -44.366 1.00 31.77 N +ATOM 2992 CZ ARG A 379 67.751 -2.899 -43.351 1.00 31.77 C +ATOM 2993 N GLU A 380 65.589 -8.222 -37.724 1.00 33.47 N +ATOM 2994 CA GLU A 380 65.477 -9.110 -38.917 1.00 33.47 C +ATOM 2995 C GLU A 380 64.873 -10.476 -38.435 1.00 33.47 C +ATOM 2996 CB GLU A 380 66.909 -9.329 -39.473 1.00 33.47 C +ATOM 2997 O GLU A 380 65.109 -10.845 -37.286 1.00 33.47 O +ATOM 2998 CG GLU A 380 67.222 -8.543 -40.763 1.00 33.47 C +ATOM 2999 CD GLU A 380 68.687 -8.054 -40.882 1.00 33.47 C +ATOM 3000 OE1 GLU A 380 68.893 -6.977 -41.506 1.00 33.47 O +ATOM 3001 OE2 GLU A 380 69.600 -8.693 -40.312 1.00 33.47 O +ATOM 3002 N GLU A 381 63.863 -11.052 -39.116 1.00 30.70 N +ATOM 3003 CA GLU A 381 63.864 -12.306 -39.941 1.00 30.70 C +ATOM 3004 C GLU A 381 63.974 -13.652 -39.164 1.00 30.70 C +ATOM 3005 CB GLU A 381 64.811 -12.219 -41.154 1.00 30.70 C +ATOM 3006 O GLU A 381 64.926 -13.857 -38.424 1.00 30.70 O +ATOM 3007 CG GLU A 381 64.318 -11.166 -42.167 1.00 30.70 C +ATOM 3008 CD GLU A 381 65.188 -11.018 -43.429 1.00 30.70 C +ATOM 3009 OE1 GLU A 381 64.835 -10.134 -44.249 1.00 30.70 O +ATOM 3010 OE2 GLU A 381 66.230 -11.701 -43.547 1.00 30.70 O +ATOM 3011 N GLU A 382 62.887 -14.457 -39.131 1.00 28.80 N +ATOM 3012 CA GLU A 382 62.704 -15.813 -39.753 1.00 28.80 C +ATOM 3013 C GLU A 382 63.332 -16.957 -38.893 1.00 28.80 C +ATOM 3014 CB GLU A 382 63.072 -15.833 -41.255 1.00 28.80 C +ATOM 3015 O GLU A 382 64.380 -16.767 -38.298 1.00 28.80 O +ATOM 3016 CG GLU A 382 62.174 -14.923 -42.120 1.00 28.80 C +ATOM 3017 CD GLU A 382 62.398 -15.040 -43.643 1.00 28.80 C +ATOM 3018 OE1 GLU A 382 61.626 -14.373 -44.374 1.00 28.80 O +ATOM 3019 OE2 GLU A 382 63.289 -15.800 -44.077 1.00 28.80 O +ATOM 3020 N GLU A 383 62.750 -18.129 -38.591 1.00 33.19 N +ATOM 3021 CA GLU A 383 61.994 -19.129 -39.363 1.00 33.19 C +ATOM 3022 C GLU A 383 61.130 -20.053 -38.451 1.00 33.19 C +ATOM 3023 CB GLU A 383 63.003 -20.060 -40.078 1.00 33.19 C +ATOM 3024 O GLU A 383 61.219 -20.051 -37.221 1.00 33.19 O +ATOM 3025 CG GLU A 383 63.706 -19.443 -41.292 1.00 33.19 C +ATOM 3026 CD GLU A 383 64.655 -20.434 -41.989 1.00 33.19 C +ATOM 3027 OE1 GLU A 383 64.815 -20.332 -43.227 1.00 33.19 O +ATOM 3028 OE2 GLU A 383 65.237 -21.298 -41.292 1.00 33.19 O +ATOM 3029 N GLU A 384 60.299 -20.854 -39.120 1.00 28.00 N +ATOM 3030 CA GLU A 384 59.351 -21.884 -38.678 1.00 28.00 C +ATOM 3031 C GLU A 384 59.990 -23.198 -38.162 1.00 28.00 C +ATOM 3032 CB GLU A 384 58.530 -22.276 -39.929 1.00 28.00 C +ATOM 3033 O GLU A 384 61.008 -23.639 -38.689 1.00 28.00 O +ATOM 3034 CG GLU A 384 57.819 -21.128 -40.670 1.00 28.00 C +ATOM 3035 CD GLU A 384 57.231 -21.555 -42.030 1.00 28.00 C +ATOM 3036 OE1 GLU A 384 56.155 -21.015 -42.383 1.00 28.00 O +ATOM 3037 OE2 GLU A 384 57.859 -22.386 -42.726 1.00 28.00 O +ATOM 3038 N ASN A 385 59.320 -23.882 -37.219 1.00 28.25 N +ATOM 3039 CA ASN A 385 58.752 -25.248 -37.347 1.00 28.25 C +ATOM 3040 C ASN A 385 58.727 -26.063 -36.038 1.00 28.25 C +ATOM 3041 CB ASN A 385 59.332 -26.120 -38.486 1.00 28.25 C +ATOM 3042 O ASN A 385 59.720 -26.170 -35.325 1.00 28.25 O +ATOM 3043 CG ASN A 385 58.608 -25.884 -39.800 1.00 28.25 C +ATOM 3044 ND2 ASN A 385 59.312 -25.731 -40.893 1.00 28.25 N +ATOM 3045 OD1 ASN A 385 57.393 -25.799 -39.858 1.00 28.25 O +ATOM 3046 N ASP A 386 57.533 -26.616 -35.795 1.00 29.62 N +ATOM 3047 CA ASP A 386 57.158 -27.922 -35.236 1.00 29.62 C +ATOM 3048 C ASP A 386 58.088 -28.650 -34.250 1.00 29.62 C +ATOM 3049 CB ASP A 386 56.813 -28.853 -36.419 1.00 29.62 C +ATOM 3050 O ASP A 386 59.184 -29.068 -34.600 1.00 29.62 O +ATOM 3051 CG ASP A 386 55.580 -28.401 -37.218 1.00 29.62 C +ATOM 3052 OD1 ASP A 386 54.781 -27.606 -36.666 1.00 29.62 O +ATOM 3053 OD2 ASP A 386 55.409 -28.883 -38.360 1.00 29.62 O +ATOM 3054 N ASP A 387 57.542 -28.965 -33.066 1.00 33.68 N +ATOM 3055 CA ASP A 387 57.502 -30.365 -32.624 1.00 33.68 C +ATOM 3056 C ASP A 387 56.461 -30.631 -31.512 1.00 33.68 C +ATOM 3057 CB ASP A 387 58.889 -30.932 -32.239 1.00 33.68 C +ATOM 3058 O ASP A 387 56.474 -30.061 -30.421 1.00 33.68 O +ATOM 3059 CG ASP A 387 59.489 -31.896 -33.287 1.00 33.68 C +ATOM 3060 OD1 ASP A 387 58.722 -32.452 -34.111 1.00 33.68 O +ATOM 3061 OD2 ASP A 387 60.711 -32.160 -33.184 1.00 33.68 O +ATOM 3062 N ASP A 388 55.580 -31.560 -31.872 1.00 32.69 N +ATOM 3063 CA ASP A 388 55.191 -32.768 -31.147 1.00 32.69 C +ATOM 3064 C ASP A 388 54.164 -32.769 -29.994 1.00 32.69 C +ATOM 3065 CB ASP A 388 56.404 -33.693 -30.910 1.00 32.69 C +ATOM 3066 O ASP A 388 54.081 -31.946 -29.084 1.00 32.69 O +ATOM 3067 CG ASP A 388 56.106 -35.182 -31.154 1.00 32.69 C +ATOM 3068 OD1 ASP A 388 54.985 -35.501 -31.625 1.00 32.69 O +ATOM 3069 OD2 ASP A 388 56.982 -36.012 -30.828 1.00 32.69 O +ATOM 3070 N ASN A 389 53.347 -33.810 -30.090 1.00 28.52 N +ATOM 3071 CA ASN A 389 52.112 -34.110 -29.408 1.00 28.52 C +ATOM 3072 C ASN A 389 52.325 -35.466 -28.725 1.00 28.52 C +ATOM 3073 CB ASN A 389 51.073 -34.180 -30.556 1.00 28.52 C +ATOM 3074 O ASN A 389 52.402 -36.463 -29.434 1.00 28.52 O +ATOM 3075 CG ASN A 389 49.611 -34.215 -30.176 1.00 28.52 C +ATOM 3076 ND2 ASN A 389 48.761 -34.519 -31.132 1.00 28.52 N +ATOM 3077 OD1 ASN A 389 49.188 -33.927 -29.070 1.00 28.52 O +ATOM 3078 N SER A 390 52.395 -35.550 -27.390 1.00 32.42 N +ATOM 3079 CA SER A 390 52.110 -36.795 -26.644 1.00 32.42 C +ATOM 3080 C SER A 390 52.072 -36.615 -25.121 1.00 32.42 C +ATOM 3081 CB SER A 390 53.103 -37.928 -26.959 1.00 32.42 C +ATOM 3082 O SER A 390 53.068 -36.301 -24.486 1.00 32.42 O +ATOM 3083 OG SER A 390 52.638 -38.645 -28.086 1.00 32.42 O +ATOM 3084 N LEU A 391 50.879 -36.883 -24.579 1.00 29.38 N +ATOM 3085 CA LEU A 391 50.572 -37.701 -23.396 1.00 29.38 C +ATOM 3086 C LEU A 391 51.451 -37.592 -22.127 1.00 29.38 C +ATOM 3087 CB LEU A 391 50.480 -39.181 -23.861 1.00 29.38 C +ATOM 3088 O LEU A 391 52.531 -38.154 -22.068 1.00 29.38 O +ATOM 3089 CG LEU A 391 49.112 -39.827 -23.603 1.00 29.38 C +ATOM 3090 CD1 LEU A 391 48.145 -39.519 -24.751 1.00 29.38 C +ATOM 3091 CD2 LEU A 391 49.248 -41.344 -23.477 1.00 29.38 C +ATOM 3092 N GLU A 392 50.861 -37.046 -21.060 1.00 31.87 N +ATOM 3093 CA GLU A 392 50.802 -37.584 -19.682 1.00 31.87 C +ATOM 3094 C GLU A 392 49.798 -36.677 -18.922 1.00 31.87 C +ATOM 3095 CB GLU A 392 52.193 -37.646 -19.005 1.00 31.87 C +ATOM 3096 O GLU A 392 49.826 -35.461 -19.049 1.00 31.87 O +ATOM 3097 CG GLU A 392 52.765 -39.082 -19.044 1.00 31.87 C +ATOM 3098 CD GLU A 392 54.185 -39.236 -18.470 1.00 31.87 C +ATOM 3099 OE1 GLU A 392 54.805 -40.291 -18.745 1.00 31.87 O +ATOM 3100 OE2 GLU A 392 54.606 -38.362 -17.679 1.00 31.87 O +ATOM 3101 N GLY A 393 48.757 -37.141 -18.233 1.00 26.18 N +ATOM 3102 CA GLY A 393 48.675 -38.349 -17.430 1.00 26.18 C +ATOM 3103 C GLY A 393 48.558 -38.052 -15.928 1.00 26.18 C +ATOM 3104 O GLY A 393 48.888 -38.932 -15.149 1.00 26.18 O +ATOM 3105 N GLU A 394 48.106 -36.867 -15.483 1.00 30.10 N +ATOM 3106 CA GLU A 394 47.902 -36.600 -14.047 1.00 30.10 C +ATOM 3107 C GLU A 394 46.443 -36.793 -13.602 1.00 30.10 C +ATOM 3108 CB GLU A 394 48.488 -35.257 -13.596 1.00 30.10 C +ATOM 3109 O GLU A 394 45.550 -35.968 -13.802 1.00 30.10 O +ATOM 3110 CG GLU A 394 50.029 -35.287 -13.567 1.00 30.10 C +ATOM 3111 CD GLU A 394 50.629 -34.291 -12.558 1.00 30.10 C +ATOM 3112 OE1 GLU A 394 51.745 -34.565 -12.063 1.00 30.10 O +ATOM 3113 OE2 GLU A 394 49.955 -33.282 -12.240 1.00 30.10 O +ATOM 3114 N THR A 395 46.219 -37.938 -12.964 1.00 25.44 N +ATOM 3115 CA THR A 395 45.027 -38.293 -12.196 1.00 25.44 C +ATOM 3116 C THR A 395 44.979 -37.534 -10.868 1.00 25.44 C +ATOM 3117 CB THR A 395 45.041 -39.802 -11.899 1.00 25.44 C +ATOM 3118 O THR A 395 45.879 -37.667 -10.039 1.00 25.44 O +ATOM 3119 CG2 THR A 395 44.693 -40.634 -13.132 1.00 25.44 C +ATOM 3120 OG1 THR A 395 46.326 -40.201 -11.472 1.00 25.44 O +ATOM 3121 N PHE A 396 43.888 -36.803 -10.626 1.00 26.76 N +ATOM 3122 CA PHE A 396 43.557 -36.245 -9.312 1.00 26.76 C +ATOM 3123 C PHE A 396 43.231 -37.361 -8.295 1.00 26.76 C +ATOM 3124 CB PHE A 396 42.372 -35.275 -9.434 1.00 26.76 C +ATOM 3125 O PHE A 396 42.567 -38.334 -8.665 1.00 26.76 O +ATOM 3126 CG PHE A 396 42.760 -33.881 -9.887 1.00 26.76 C +ATOM 3127 CD1 PHE A 396 43.066 -32.899 -8.926 1.00 26.76 C +ATOM 3128 CD2 PHE A 396 42.840 -33.566 -11.257 1.00 26.76 C +ATOM 3129 CE1 PHE A 396 43.447 -31.608 -9.330 1.00 26.76 C +ATOM 3130 CE2 PHE A 396 43.221 -32.274 -11.660 1.00 26.76 C +ATOM 3131 CZ PHE A 396 43.525 -31.296 -10.698 1.00 26.76 C +ATOM 3132 N PRO A 397 43.626 -37.236 -7.012 1.00 33.33 N +ATOM 3133 CA PRO A 397 43.329 -38.243 -5.998 1.00 33.33 C +ATOM 3134 C PRO A 397 41.843 -38.233 -5.621 1.00 33.33 C +ATOM 3135 CB PRO A 397 44.217 -37.924 -4.786 1.00 33.33 C +ATOM 3136 O PRO A 397 41.286 -37.193 -5.270 1.00 33.33 O +ATOM 3137 CG PRO A 397 45.192 -36.860 -5.287 1.00 33.33 C +ATOM 3138 CD PRO A 397 44.441 -36.185 -6.428 1.00 33.33 C +ATOM 3139 N LEU A 398 41.222 -39.412 -5.647 1.00 28.19 N +ATOM 3140 CA LEU A 398 39.907 -39.673 -5.064 1.00 28.19 C +ATOM 3141 C LEU A 398 40.000 -39.568 -3.533 1.00 28.19 C +ATOM 3142 CB LEU A 398 39.439 -41.074 -5.513 1.00 28.19 C +ATOM 3143 O LEU A 398 40.633 -40.402 -2.881 1.00 28.19 O +ATOM 3144 CG LEU A 398 38.955 -41.133 -6.975 1.00 28.19 C +ATOM 3145 CD1 LEU A 398 38.981 -42.571 -7.496 1.00 28.19 C +ATOM 3146 CD2 LEU A 398 37.522 -40.610 -7.102 1.00 28.19 C +ATOM 3147 N GLU A 399 39.378 -38.536 -2.961 1.00 32.88 N +ATOM 3148 CA GLU A 399 39.125 -38.452 -1.523 1.00 32.88 C +ATOM 3149 C GLU A 399 38.047 -39.458 -1.093 1.00 32.88 C +ATOM 3150 CB GLU A 399 38.781 -37.022 -1.067 1.00 32.88 C +ATOM 3151 O GLU A 399 37.108 -39.771 -1.823 1.00 32.88 O +ATOM 3152 CG GLU A 399 40.035 -36.140 -0.934 1.00 32.88 C +ATOM 3153 CD GLU A 399 39.758 -34.788 -0.249 1.00 32.88 C +ATOM 3154 OE1 GLU A 399 40.690 -34.279 0.418 1.00 32.88 O +ATOM 3155 OE2 GLU A 399 38.629 -34.265 -0.382 1.00 32.88 O +ATOM 3156 N ARG A 400 38.268 -39.984 0.114 1.00 29.13 N +ATOM 3157 CA ARG A 400 37.579 -41.095 0.773 1.00 29.13 C +ATOM 3158 C ARG A 400 36.094 -40.853 1.032 1.00 29.13 C +ATOM 3159 CB ARG A 400 38.249 -41.333 2.133 1.00 29.13 C +ATOM 3160 O ARG A 400 35.687 -39.753 1.393 1.00 29.13 O +ATOM 3161 CG ARG A 400 39.589 -42.064 2.048 1.00 29.13 C +ATOM 3162 CD ARG A 400 40.199 -42.119 3.451 1.00 29.13 C +ATOM 3163 NE ARG A 400 41.393 -42.980 3.488 1.00 29.13 N +ATOM 3164 NH1 ARG A 400 41.896 -42.661 5.701 1.00 29.13 N +ATOM 3165 NH2 ARG A 400 43.125 -44.074 4.480 1.00 29.13 N +ATOM 3166 CZ ARG A 400 42.132 -43.233 4.551 1.00 29.13 C +ATOM 3167 N ASP A 401 35.375 -41.972 0.990 1.00 27.06 N +ATOM 3168 CA ASP A 401 34.013 -42.192 1.470 1.00 27.06 C +ATOM 3169 C ASP A 401 33.680 -41.492 2.797 1.00 27.06 C +ATOM 3170 CB ASP A 401 33.787 -43.704 1.649 1.00 27.06 C +ATOM 3171 O ASP A 401 34.393 -41.591 3.801 1.00 27.06 O +ATOM 3172 CG ASP A 401 33.499 -44.431 0.336 1.00 27.06 C +ATOM 3173 OD1 ASP A 401 32.672 -43.909 -0.442 1.00 27.06 O +ATOM 3174 OD2 ASP A 401 34.111 -45.503 0.131 1.00 27.06 O +ATOM 3175 N GLU A 402 32.525 -40.831 2.774 1.00 26.99 N +ATOM 3176 CA GLU A 402 31.834 -40.231 3.905 1.00 26.99 C +ATOM 3177 C GLU A 402 31.321 -41.288 4.898 1.00 26.99 C +ATOM 3178 CB GLU A 402 30.609 -39.442 3.397 1.00 26.99 C +ATOM 3179 O GLU A 402 30.731 -42.298 4.519 1.00 26.99 O +ATOM 3180 CG GLU A 402 30.919 -38.243 2.485 1.00 26.99 C +ATOM 3181 CD GLU A 402 29.648 -37.451 2.112 1.00 26.99 C +ATOM 3182 OE1 GLU A 402 29.745 -36.206 1.996 1.00 26.99 O +ATOM 3183 OE2 GLU A 402 28.571 -38.073 1.968 1.00 26.99 O +ATOM 3184 N VAL A 403 31.397 -40.970 6.193 1.00 29.19 N +ATOM 3185 CA VAL A 403 30.378 -41.396 7.164 1.00 29.19 C +ATOM 3186 C VAL A 403 29.898 -40.140 7.886 1.00 29.19 C +ATOM 3187 CB VAL A 403 30.870 -42.493 8.134 1.00 29.19 C +ATOM 3188 O VAL A 403 30.472 -39.722 8.891 1.00 29.19 O +ATOM 3189 CG1 VAL A 403 29.709 -42.987 9.012 1.00 29.19 C +ATOM 3190 CG2 VAL A 403 31.436 -43.716 7.401 1.00 29.19 C +ATOM 3191 N MET A 404 28.864 -39.498 7.339 1.00 27.25 N +ATOM 3192 CA MET A 404 28.116 -38.432 8.010 1.00 27.25 C +ATOM 3193 C MET A 404 26.841 -39.038 8.636 1.00 27.25 C +ATOM 3194 CB MET A 404 27.856 -37.276 7.024 1.00 27.25 C +ATOM 3195 O MET A 404 26.260 -39.948 8.039 1.00 27.25 O +ATOM 3196 CG MET A 404 27.586 -35.952 7.753 1.00 27.25 C +ATOM 3197 SD MET A 404 27.634 -34.455 6.730 1.00 27.25 S +ATOM 3198 CE MET A 404 26.063 -34.631 5.850 1.00 27.25 C +ATOM 3199 N PRO A 405 26.397 -38.607 9.836 1.00 30.61 N +ATOM 3200 CA PRO A 405 25.255 -39.219 10.514 1.00 30.61 C +ATOM 3201 C PRO A 405 23.941 -38.898 9.780 1.00 30.61 C +ATOM 3202 CB PRO A 405 25.251 -38.680 11.951 1.00 30.61 C +ATOM 3203 O PRO A 405 23.860 -37.878 9.088 1.00 30.61 O +ATOM 3204 CG PRO A 405 26.456 -37.744 12.046 1.00 30.61 C +ATOM 3205 CD PRO A 405 26.863 -37.468 10.605 1.00 30.61 C +ATOM 3206 N PRO A 406 22.891 -39.725 9.935 1.00 29.39 N +ATOM 3207 CA PRO A 406 21.641 -39.534 9.213 1.00 29.39 C +ATOM 3208 C PRO A 406 20.930 -38.253 9.688 1.00 29.39 C +ATOM 3209 CB PRO A 406 20.818 -40.797 9.482 1.00 29.39 C +ATOM 3210 O PRO A 406 20.889 -37.986 10.893 1.00 29.39 O +ATOM 3211 CG PRO A 406 21.311 -41.253 10.856 1.00 29.39 C +ATOM 3212 CD PRO A 406 22.781 -40.834 10.869 1.00 29.39 C +ATOM 3213 N PRO A 407 20.346 -37.452 8.779 1.00 28.42 N +ATOM 3214 CA PRO A 407 19.578 -36.279 9.163 1.00 28.42 C +ATOM 3215 C PRO A 407 18.227 -36.704 9.752 1.00 28.42 C +ATOM 3216 CB PRO A 407 19.451 -35.439 7.891 1.00 28.42 C +ATOM 3217 O PRO A 407 17.554 -37.596 9.235 1.00 28.42 O +ATOM 3218 CG PRO A 407 19.478 -36.485 6.775 1.00 28.42 C +ATOM 3219 CD PRO A 407 20.353 -37.608 7.333 1.00 28.42 C +ATOM 3220 N LEU A 408 17.832 -36.031 10.834 1.00 32.08 N +ATOM 3221 CA LEU A 408 16.518 -36.149 11.463 1.00 32.08 C +ATOM 3222 C LEU A 408 15.406 -35.956 10.418 1.00 32.08 C +ATOM 3223 CB LEU A 408 16.420 -35.100 12.590 1.00 32.08 C +ATOM 3224 O LEU A 408 15.397 -34.972 9.673 1.00 32.08 O +ATOM 3225 CG LEU A 408 17.295 -35.420 13.819 1.00 32.08 C +ATOM 3226 CD1 LEU A 408 17.522 -34.163 14.660 1.00 32.08 C +ATOM 3227 CD2 LEU A 408 16.638 -36.479 14.706 1.00 32.08 C +ATOM 3228 N GLN A 409 14.478 -36.914 10.365 1.00 27.06 N +ATOM 3229 CA GLN A 409 13.309 -36.884 9.491 1.00 27.06 C +ATOM 3230 C GLN A 409 12.379 -35.741 9.915 1.00 27.06 C +ATOM 3231 CB GLN A 409 12.576 -38.238 9.551 1.00 27.06 C +ATOM 3232 O GLN A 409 11.686 -35.832 10.925 1.00 27.06 O +ATOM 3233 CG GLN A 409 13.345 -39.386 8.875 1.00 27.06 C +ATOM 3234 CD GLN A 409 12.612 -40.726 8.960 1.00 27.06 C +ATOM 3235 NE2 GLN A 409 13.070 -41.740 8.260 1.00 27.06 N +ATOM 3236 OE1 GLN A 409 11.628 -40.902 9.654 1.00 27.06 O +ATOM 3237 N HIS A 410 12.360 -34.661 9.135 1.00 28.53 N +ATOM 3238 CA HIS A 410 11.273 -33.685 9.169 1.00 28.53 C +ATOM 3239 C HIS A 410 10.171 -34.093 8.175 1.00 28.53 C +ATOM 3240 CB HIS A 410 11.810 -32.268 8.930 1.00 28.53 C +ATOM 3241 O HIS A 410 10.477 -34.753 7.177 1.00 28.53 O +ATOM 3242 CG HIS A 410 12.450 -31.682 10.163 1.00 28.53 C +ATOM 3243 CD2 HIS A 410 13.776 -31.401 10.349 1.00 28.53 C +ATOM 3244 ND1 HIS A 410 11.799 -31.339 11.329 1.00 28.53 N +ATOM 3245 CE1 HIS A 410 12.710 -30.858 12.190 1.00 28.53 C +ATOM 3246 NE2 HIS A 410 13.930 -30.865 11.631 1.00 28.53 N +ATOM 3247 N PRO A 411 8.899 -33.724 8.429 1.00 31.77 N +ATOM 3248 CA PRO A 411 7.759 -34.181 7.640 1.00 31.77 C +ATOM 3249 C PRO A 411 7.902 -33.792 6.168 1.00 31.77 C +ATOM 3250 CB PRO A 411 6.511 -33.542 8.265 1.00 31.77 C +ATOM 3251 O PRO A 411 8.341 -32.683 5.853 1.00 31.77 O +ATOM 3252 CG PRO A 411 6.968 -33.114 9.657 1.00 31.77 C +ATOM 3253 CD PRO A 411 8.450 -32.819 9.474 1.00 31.77 C +ATOM 3254 N GLN A 412 7.514 -34.707 5.277 1.00 26.79 N +ATOM 3255 CA GLN A 412 7.468 -34.495 3.833 1.00 26.79 C +ATOM 3256 C GLN A 412 6.517 -33.336 3.511 1.00 26.79 C +ATOM 3257 CB GLN A 412 7.011 -35.787 3.134 1.00 26.79 C +ATOM 3258 O GLN A 412 5.306 -33.500 3.437 1.00 26.79 O +ATOM 3259 CG GLN A 412 8.044 -36.923 3.218 1.00 26.79 C +ATOM 3260 CD GLN A 412 7.582 -38.190 2.498 1.00 26.79 C +ATOM 3261 NE2 GLN A 412 8.486 -39.063 2.112 1.00 26.79 N +ATOM 3262 OE1 GLN A 412 6.413 -38.438 2.275 1.00 26.79 O +ATOM 3263 N THR A 413 7.076 -32.146 3.343 1.00 28.24 N +ATOM 3264 CA THR A 413 6.443 -31.050 2.610 1.00 28.24 C +ATOM 3265 C THR A 413 7.034 -31.067 1.211 1.00 28.24 C +ATOM 3266 CB THR A 413 6.647 -29.680 3.288 1.00 28.24 C +ATOM 3267 O THR A 413 8.249 -31.236 1.079 1.00 28.24 O +ATOM 3268 CG2 THR A 413 5.341 -29.171 3.890 1.00 28.24 C +ATOM 3269 OG1 THR A 413 7.604 -29.730 4.330 1.00 28.24 O +ATOM 3270 N ASP A 414 6.181 -30.928 0.193 1.00 32.23 N +ATOM 3271 CA ASP A 414 6.502 -30.923 -1.239 1.00 32.23 C +ATOM 3272 C ASP A 414 7.710 -30.032 -1.570 1.00 32.23 C +ATOM 3273 CB ASP A 414 5.270 -30.453 -2.035 1.00 32.23 C +ATOM 3274 O ASP A 414 7.601 -28.862 -1.946 1.00 32.23 O +ATOM 3275 CG ASP A 414 4.184 -31.518 -2.158 1.00 32.23 C +ATOM 3276 OD1 ASP A 414 4.563 -32.678 -2.431 1.00 32.23 O +ATOM 3277 OD2 ASP A 414 3.004 -31.146 -1.995 1.00 32.23 O +ATOM 3278 N ARG A 415 8.918 -30.584 -1.441 1.00 30.39 N +ATOM 3279 CA ARG A 415 10.136 -29.941 -1.914 1.00 30.39 C +ATOM 3280 C ARG A 415 10.214 -30.200 -3.403 1.00 30.39 C +ATOM 3281 CB ARG A 415 11.376 -30.411 -1.140 1.00 30.39 C +ATOM 3282 O ARG A 415 10.825 -31.172 -3.839 1.00 30.39 O +ATOM 3283 CG ARG A 415 11.498 -29.688 0.209 1.00 30.39 C +ATOM 3284 CD ARG A 415 12.841 -30.022 0.865 1.00 30.39 C +ATOM 3285 NE ARG A 415 13.045 -29.245 2.102 1.00 30.39 N +ATOM 3286 NH1 ARG A 415 15.029 -30.210 2.730 1.00 30.39 N +ATOM 3287 NH2 ARG A 415 14.101 -28.643 4.026 1.00 30.39 N +ATOM 3288 CZ ARG A 415 14.056 -29.366 2.942 1.00 30.39 C +ATOM 3289 N LEU A 416 9.613 -29.289 -4.168 1.00 36.85 N +ATOM 3290 CA LEU A 416 9.970 -29.046 -5.563 1.00 36.85 C +ATOM 3291 C LEU A 416 11.498 -29.125 -5.670 1.00 36.85 C +ATOM 3292 CB LEU A 416 9.461 -27.652 -5.978 1.00 36.85 C +ATOM 3293 O LEU A 416 12.212 -28.314 -5.075 1.00 36.85 O +ATOM 3294 CG LEU A 416 7.955 -27.617 -6.298 1.00 36.85 C +ATOM 3295 CD1 LEU A 416 7.418 -26.193 -6.151 1.00 36.85 C +ATOM 3296 CD2 LEU A 416 7.692 -28.083 -7.732 1.00 36.85 C +ATOM 3297 N THR A 417 11.989 -30.148 -6.367 1.00 32.40 N +ATOM 3298 CA THR A 417 13.408 -30.384 -6.625 1.00 32.40 C +ATOM 3299 C THR A 417 13.996 -29.129 -7.255 1.00 32.40 C +ATOM 3300 CB THR A 417 13.585 -31.585 -7.571 1.00 32.40 C +ATOM 3301 O THR A 417 13.794 -28.869 -8.440 1.00 32.40 O +ATOM 3302 CG2 THR A 417 13.355 -32.916 -6.859 1.00 32.40 C +ATOM 3303 OG1 THR A 417 12.658 -31.505 -8.630 1.00 32.40 O +ATOM 3304 N CYS A 418 14.678 -28.308 -6.456 1.00 36.81 N +ATOM 3305 CA CYS A 418 15.345 -27.123 -6.969 1.00 36.81 C +ATOM 3306 C CYS A 418 16.482 -27.617 -7.879 1.00 36.81 C +ATOM 3307 CB CYS A 418 15.832 -26.258 -5.802 1.00 36.81 C +ATOM 3308 O CYS A 418 17.327 -28.384 -7.400 1.00 36.81 O +ATOM 3309 SG CYS A 418 16.125 -24.561 -6.379 1.00 36.81 S +ATOM 3310 N PRO A 419 16.510 -27.259 -9.175 1.00 44.29 N +ATOM 3311 CA PRO A 419 17.572 -27.701 -10.071 1.00 44.29 C +ATOM 3312 C PRO A 419 18.932 -27.281 -9.504 1.00 44.29 C +ATOM 3313 CB PRO A 419 17.288 -27.036 -11.425 1.00 44.29 C +ATOM 3314 O PRO A 419 19.023 -26.261 -8.820 1.00 44.29 O +ATOM 3315 CG PRO A 419 15.819 -26.622 -11.345 1.00 44.29 C +ATOM 3316 CD PRO A 419 15.593 -26.366 -9.861 1.00 44.29 C +ATOM 3317 N LYS A 420 20.005 -28.027 -9.804 1.00 51.80 N +ATOM 3318 CA LYS A 420 21.387 -27.587 -9.540 1.00 51.80 C +ATOM 3319 C LYS A 420 21.629 -26.255 -10.272 1.00 51.80 C +ATOM 3320 CB LYS A 420 22.402 -28.660 -9.999 1.00 51.80 C +ATOM 3321 O LYS A 420 22.006 -26.250 -11.437 1.00 51.80 O +ATOM 3322 CG LYS A 420 22.507 -29.890 -9.080 1.00 51.80 C +ATOM 3323 CD LYS A 420 23.580 -30.866 -9.603 1.00 51.80 C +ATOM 3324 CE LYS A 420 23.759 -32.072 -8.666 1.00 51.80 C +ATOM 3325 NZ LYS A 420 24.789 -33.026 -9.162 1.00 51.80 N +ATOM 3326 N GLY A 421 21.351 -25.128 -9.620 1.00 66.56 N +ATOM 3327 CA GLY A 421 21.386 -23.810 -10.245 1.00 66.56 C +ATOM 3328 C GLY A 421 20.565 -22.762 -9.498 1.00 66.56 C +ATOM 3329 O GLY A 421 19.940 -23.024 -8.472 1.00 66.56 O +ATOM 3330 N LEU A 422 20.590 -21.535 -10.013 1.00 76.73 N +ATOM 3331 CA LEU A 422 19.691 -20.487 -9.543 1.00 76.73 C +ATOM 3332 C LEU A 422 18.239 -20.890 -9.827 1.00 76.73 C +ATOM 3333 CB LEU A 422 20.010 -19.175 -10.274 1.00 76.73 C +ATOM 3334 O LEU A 422 17.965 -21.384 -10.919 1.00 76.73 O +ATOM 3335 CG LEU A 422 21.260 -18.465 -9.746 1.00 76.73 C +ATOM 3336 CD1 LEU A 422 21.647 -17.353 -10.708 1.00 76.73 C +ATOM 3337 CD2 LEU A 422 20.997 -17.818 -8.392 1.00 76.73 C +ATOM 3338 N PRO A 423 17.280 -20.570 -8.943 1.00 80.72 N +ATOM 3339 CA PRO A 423 15.860 -20.811 -9.198 1.00 80.72 C +ATOM 3340 C PRO A 423 15.274 -19.750 -10.146 1.00 80.72 C +ATOM 3341 CB PRO A 423 15.226 -20.800 -7.810 1.00 80.72 C +ATOM 3342 O PRO A 423 14.118 -19.355 -10.017 1.00 80.72 O +ATOM 3343 CG PRO A 423 16.030 -19.704 -7.127 1.00 80.72 C +ATOM 3344 CD PRO A 423 17.450 -19.919 -7.652 1.00 80.72 C +ATOM 3345 N TRP A 424 16.107 -19.208 -11.037 1.00 85.61 N +ATOM 3346 CA TRP A 424 15.740 -18.155 -11.962 1.00 85.61 C +ATOM 3347 C TRP A 424 16.052 -18.574 -13.388 1.00 85.61 C +ATOM 3348 CB TRP A 424 16.487 -16.851 -11.655 1.00 85.61 C +ATOM 3349 O TRP A 424 17.220 -18.792 -13.717 1.00 85.61 O +ATOM 3350 CG TRP A 424 16.462 -16.333 -10.254 1.00 85.61 C +ATOM 3351 CD1 TRP A 424 17.548 -16.160 -9.472 1.00 85.61 C +ATOM 3352 CD2 TRP A 424 15.324 -15.884 -9.462 1.00 85.61 C +ATOM 3353 CE2 TRP A 424 15.806 -15.420 -8.206 1.00 85.61 C +ATOM 3354 CE3 TRP A 424 13.933 -15.822 -9.671 1.00 85.61 C +ATOM 3355 NE1 TRP A 424 17.164 -15.631 -8.261 1.00 85.61 N +ATOM 3356 CH2 TRP A 424 13.577 -14.848 -7.468 1.00 85.61 C +ATOM 3357 CZ2 TRP A 424 14.958 -14.895 -7.222 1.00 85.61 C +ATOM 3358 CZ3 TRP A 424 13.067 -15.310 -8.691 1.00 85.61 C +ATOM 3359 N ALA A 425 15.053 -18.535 -14.265 1.00 83.08 N +ATOM 3360 CA ALA A 425 15.319 -18.559 -15.696 1.00 83.08 C +ATOM 3361 C ALA A 425 16.144 -17.313 -16.110 1.00 83.08 C +ATOM 3362 CB ALA A 425 13.994 -18.656 -16.454 1.00 83.08 C +ATOM 3363 O ALA A 425 15.798 -16.185 -15.703 1.00 83.08 O +ATOM 3364 N PRO A 426 17.216 -17.472 -16.918 1.00 86.85 N +ATOM 3365 CA PRO A 426 17.935 -16.353 -17.519 1.00 86.85 C +ATOM 3366 C PRO A 426 17.009 -15.477 -18.368 1.00 86.85 C +ATOM 3367 CB PRO A 426 19.056 -16.964 -18.370 1.00 86.85 C +ATOM 3368 O PRO A 426 15.997 -15.937 -18.895 1.00 86.85 O +ATOM 3369 CG PRO A 426 19.267 -18.341 -17.748 1.00 86.85 C +ATOM 3370 CD PRO A 426 17.865 -18.726 -17.282 1.00 86.85 C +ATOM 3371 N LYS A 427 17.355 -14.192 -18.497 1.00 89.16 N +ATOM 3372 CA LYS A 427 16.618 -13.231 -19.332 1.00 89.16 C +ATOM 3373 C LYS A 427 17.571 -12.453 -20.222 1.00 89.16 C +ATOM 3374 CB LYS A 427 15.795 -12.267 -18.466 1.00 89.16 C +ATOM 3375 O LYS A 427 18.539 -11.893 -19.711 1.00 89.16 O +ATOM 3376 CG LYS A 427 14.648 -13.000 -17.769 1.00 89.16 C +ATOM 3377 CD LYS A 427 13.723 -12.034 -17.029 1.00 89.16 C +ATOM 3378 CE LYS A 427 12.550 -12.875 -16.524 1.00 89.16 C +ATOM 3379 NZ LYS A 427 11.370 -12.052 -16.191 1.00 89.16 N +ATOM 3380 N VAL A 428 17.236 -12.356 -21.501 1.00 90.02 N +ATOM 3381 CA VAL A 428 17.970 -11.607 -22.529 1.00 90.02 C +ATOM 3382 C VAL A 428 17.042 -10.544 -23.115 1.00 90.02 C +ATOM 3383 CB VAL A 428 18.462 -12.575 -23.620 1.00 90.02 C +ATOM 3384 O VAL A 428 15.870 -10.831 -23.357 1.00 90.02 O +ATOM 3385 CG1 VAL A 428 19.272 -11.858 -24.698 1.00 90.02 C +ATOM 3386 CG2 VAL A 428 19.360 -13.665 -23.029 1.00 90.02 C +ATOM 3387 N ARG A 429 17.520 -9.309 -23.303 1.00 86.86 N +ATOM 3388 CA ARG A 429 16.761 -8.276 -24.032 1.00 86.86 C +ATOM 3389 C ARG A 429 17.087 -8.325 -25.513 1.00 86.86 C +ATOM 3390 CB ARG A 429 17.098 -6.871 -23.535 1.00 86.86 C +ATOM 3391 O ARG A 429 18.191 -8.703 -25.878 1.00 86.86 O +ATOM 3392 CG ARG A 429 16.735 -6.641 -22.068 1.00 86.86 C +ATOM 3393 CD ARG A 429 17.184 -5.232 -21.670 1.00 86.86 C +ATOM 3394 NE ARG A 429 18.658 -5.112 -21.689 1.00 86.86 N +ATOM 3395 NH1 ARG A 429 18.799 -2.901 -21.094 1.00 86.86 N +ATOM 3396 NH2 ARG A 429 20.644 -4.040 -21.671 1.00 86.86 N +ATOM 3397 CZ ARG A 429 19.360 -4.015 -21.483 1.00 86.86 C +ATOM 3398 N GLU A 430 16.179 -7.808 -26.328 1.00 88.48 N +ATOM 3399 CA GLU A 430 16.405 -7.553 -27.757 1.00 88.48 C +ATOM 3400 C GLU A 430 17.721 -6.811 -28.016 1.00 88.48 C +ATOM 3401 CB GLU A 430 15.209 -6.741 -28.250 1.00 88.48 C +ATOM 3402 O GLU A 430 18.593 -7.340 -28.695 1.00 88.48 O +ATOM 3403 CG GLU A 430 15.169 -6.542 -29.775 1.00 88.48 C +ATOM 3404 CD GLU A 430 13.878 -7.108 -30.368 1.00 88.48 C +ATOM 3405 OE1 GLU A 430 13.982 -7.961 -31.277 1.00 88.48 O +ATOM 3406 OE2 GLU A 430 12.810 -7.031 -29.716 1.00 88.48 O +ATOM 3407 N LYS A 431 17.937 -5.682 -27.331 1.00 86.98 N +ATOM 3408 CA LYS A 431 19.178 -4.901 -27.426 1.00 86.98 C +ATOM 3409 C LYS A 431 20.443 -5.703 -27.093 1.00 86.98 C +ATOM 3410 CB LYS A 431 19.043 -3.656 -26.533 1.00 86.98 C +ATOM 3411 O LYS A 431 21.502 -5.450 -27.651 1.00 86.98 O +ATOM 3412 CG LYS A 431 20.178 -2.654 -26.793 1.00 86.98 C +ATOM 3413 CD LYS A 431 19.962 -1.325 -26.059 1.00 86.98 C +ATOM 3414 CE LYS A 431 21.090 -0.371 -26.471 1.00 86.98 C +ATOM 3415 NZ LYS A 431 20.878 1.018 -25.990 1.00 86.98 N +ATOM 3416 N ASP A 432 20.354 -6.680 -26.185 1.00 87.68 N +ATOM 3417 CA ASP A 432 21.505 -7.525 -25.838 1.00 87.68 C +ATOM 3418 C ASP A 432 21.839 -8.507 -26.984 1.00 87.68 C +ATOM 3419 CB ASP A 432 21.269 -8.269 -24.502 1.00 87.68 C +ATOM 3420 O ASP A 432 23.002 -8.876 -27.148 1.00 87.68 O +ATOM 3421 CG ASP A 432 20.900 -7.393 -23.285 1.00 87.68 C +ATOM 3422 OD1 ASP A 432 21.370 -6.242 -23.143 1.00 87.68 O +ATOM 3423 OD2 ASP A 432 20.078 -7.834 -22.437 1.00 87.68 O +ATOM 3424 N ILE A 433 20.838 -8.904 -27.783 1.00 91.34 N +ATOM 3425 CA ILE A 433 20.998 -9.709 -29.006 1.00 91.34 C +ATOM 3426 C ILE A 433 21.568 -8.843 -30.131 1.00 91.34 C +ATOM 3427 CB ILE A 433 19.658 -10.358 -29.446 1.00 91.34 C +ATOM 3428 O ILE A 433 22.509 -9.269 -30.796 1.00 91.34 O +ATOM 3429 CG1 ILE A 433 19.033 -11.155 -28.283 1.00 91.34 C +ATOM 3430 CG2 ILE A 433 19.867 -11.266 -30.674 1.00 91.34 C +ATOM 3431 CD1 ILE A 433 17.700 -11.853 -28.577 1.00 91.34 C +ATOM 3432 N GLU A 434 21.035 -7.633 -30.311 1.00 90.59 N +ATOM 3433 CA GLU A 434 21.509 -6.664 -31.307 1.00 90.59 C +ATOM 3434 C GLU A 434 22.988 -6.337 -31.102 1.00 90.59 C +ATOM 3435 CB GLU A 434 20.690 -5.372 -31.224 1.00 90.59 C +ATOM 3436 O GLU A 434 23.778 -6.536 -32.017 1.00 90.59 O +ATOM 3437 CG GLU A 434 19.239 -5.552 -31.688 1.00 90.59 C +ATOM 3438 CD GLU A 434 18.365 -4.324 -31.395 1.00 90.59 C +ATOM 3439 OE1 GLU A 434 17.199 -4.346 -31.837 1.00 90.59 O +ATOM 3440 OE2 GLU A 434 18.829 -3.410 -30.672 1.00 90.59 O +ATOM 3441 N MET A 435 23.393 -5.952 -29.885 1.00 88.90 N +ATOM 3442 CA MET A 435 24.796 -5.637 -29.579 1.00 88.90 C +ATOM 3443 C MET A 435 25.728 -6.834 -29.814 1.00 88.90 C +ATOM 3444 CB MET A 435 24.927 -5.187 -28.116 1.00 88.90 C +ATOM 3445 O MET A 435 26.840 -6.672 -30.316 1.00 88.90 O +ATOM 3446 CG MET A 435 24.315 -3.806 -27.845 1.00 88.90 C +ATOM 3447 SD MET A 435 24.522 -3.182 -26.144 1.00 88.90 S +ATOM 3448 CE MET A 435 23.804 -4.524 -25.160 1.00 88.90 C +ATOM 3449 N PHE A 436 25.285 -8.049 -29.469 1.00 90.71 N +ATOM 3450 CA PHE A 436 26.067 -9.264 -29.708 1.00 90.71 C +ATOM 3451 C PHE A 436 26.252 -9.533 -31.207 1.00 90.71 C +ATOM 3452 CB PHE A 436 25.387 -10.452 -29.017 1.00 90.71 C +ATOM 3453 O PHE A 436 27.356 -9.855 -31.655 1.00 90.71 O +ATOM 3454 CG PHE A 436 26.112 -11.763 -29.246 1.00 90.71 C +ATOM 3455 CD1 PHE A 436 25.698 -12.640 -30.268 1.00 90.71 C +ATOM 3456 CD2 PHE A 436 27.241 -12.079 -28.469 1.00 90.71 C +ATOM 3457 CE1 PHE A 436 26.413 -13.828 -30.502 1.00 90.71 C +ATOM 3458 CE2 PHE A 436 27.951 -13.269 -28.706 1.00 90.71 C +ATOM 3459 CZ PHE A 436 27.538 -14.143 -29.724 1.00 90.71 C +ATOM 3460 N LEU A 437 25.179 -9.382 -31.987 1.00 91.32 N +ATOM 3461 CA LEU A 437 25.203 -9.532 -33.437 1.00 91.32 C +ATOM 3462 C LEU A 437 26.052 -8.461 -34.105 1.00 91.32 C +ATOM 3463 CB LEU A 437 23.766 -9.470 -33.975 1.00 91.32 C +ATOM 3464 O LEU A 437 26.849 -8.785 -34.974 1.00 91.32 O +ATOM 3465 CG LEU A 437 23.115 -10.852 -34.055 1.00 91.32 C +ATOM 3466 CD1 LEU A 437 21.630 -10.701 -34.348 1.00 91.32 C +ATOM 3467 CD2 LEU A 437 23.736 -11.651 -35.201 1.00 91.32 C +ATOM 3468 N GLU A 438 25.914 -7.209 -33.690 1.00 90.28 N +ATOM 3469 CA GLU A 438 26.656 -6.086 -34.245 1.00 90.28 C +ATOM 3470 C GLU A 438 28.160 -6.237 -33.999 1.00 90.28 C +ATOM 3471 CB GLU A 438 26.077 -4.797 -33.656 1.00 90.28 C +ATOM 3472 O GLU A 438 28.947 -6.158 -34.941 1.00 90.28 O +ATOM 3473 CG GLU A 438 26.583 -3.572 -34.413 1.00 90.28 C +ATOM 3474 CD GLU A 438 25.750 -2.316 -34.130 1.00 90.28 C +ATOM 3475 OE1 GLU A 438 25.756 -1.438 -35.021 1.00 90.28 O +ATOM 3476 OE2 GLU A 438 25.114 -2.256 -33.052 1.00 90.28 O +ATOM 3477 N SER A 439 28.556 -6.598 -32.773 1.00 90.03 N +ATOM 3478 CA SER A 439 29.951 -6.918 -32.448 1.00 90.03 C +ATOM 3479 C SER A 439 30.471 -8.115 -33.254 1.00 90.03 C +ATOM 3480 CB SER A 439 30.070 -7.190 -30.947 1.00 90.03 C +ATOM 3481 O SER A 439 31.583 -8.074 -33.783 1.00 90.03 O +ATOM 3482 OG SER A 439 31.412 -7.464 -30.593 1.00 90.03 O +ATOM 3483 N SER A 440 29.659 -9.164 -33.416 1.00 91.52 N +ATOM 3484 CA SER A 440 30.045 -10.351 -34.188 1.00 91.52 C +ATOM 3485 C SER A 440 30.187 -10.050 -35.683 1.00 91.52 C +ATOM 3486 CB SER A 440 29.037 -11.484 -33.985 1.00 91.52 C +ATOM 3487 O SER A 440 31.169 -10.452 -36.300 1.00 91.52 O +ATOM 3488 OG SER A 440 28.973 -11.867 -32.626 1.00 91.52 O +ATOM 3489 N ARG A 441 29.239 -9.322 -36.282 1.00 92.65 N +ATOM 3490 CA ARG A 441 29.274 -8.940 -37.702 1.00 92.65 C +ATOM 3491 C ARG A 441 30.417 -7.975 -37.985 1.00 92.65 C +ATOM 3492 CB ARG A 441 27.943 -8.309 -38.124 1.00 92.65 C +ATOM 3493 O ARG A 441 31.144 -8.184 -38.949 1.00 92.65 O +ATOM 3494 CG ARG A 441 26.742 -9.261 -38.132 1.00 92.65 C +ATOM 3495 CD ARG A 441 25.472 -8.418 -38.285 1.00 92.65 C +ATOM 3496 NE ARG A 441 24.257 -9.248 -38.311 1.00 92.65 N +ATOM 3497 NH1 ARG A 441 22.736 -7.677 -37.531 1.00 92.65 N +ATOM 3498 NH2 ARG A 441 22.063 -9.694 -38.056 1.00 92.65 N +ATOM 3499 CZ ARG A 441 23.041 -8.862 -37.967 1.00 92.65 C +ATOM 3500 N SER A 442 30.648 -7.002 -37.106 1.00 90.69 N +ATOM 3501 CA SER A 442 31.813 -6.121 -37.196 1.00 90.69 C +ATOM 3502 C SER A 442 33.119 -6.924 -37.159 1.00 90.69 C +ATOM 3503 CB SER A 442 31.759 -5.091 -36.066 1.00 90.69 C +ATOM 3504 O SER A 442 33.977 -6.722 -38.012 1.00 90.69 O +ATOM 3505 OG SER A 442 32.873 -4.228 -36.125 1.00 90.69 O +ATOM 3506 N LYS A 443 33.235 -7.909 -36.257 1.00 92.08 N +ATOM 3507 CA LYS A 443 34.435 -8.748 -36.130 1.00 92.08 C +ATOM 3508 C LYS A 443 34.684 -9.678 -37.324 1.00 92.08 C +ATOM 3509 CB LYS A 443 34.353 -9.531 -34.810 1.00 92.08 C +ATOM 3510 O LYS A 443 35.832 -9.841 -37.717 1.00 92.08 O +ATOM 3511 CG LYS A 443 35.607 -10.384 -34.575 1.00 92.08 C +ATOM 3512 CD LYS A 443 35.556 -11.101 -33.225 1.00 92.08 C +ATOM 3513 CE LYS A 443 36.816 -11.963 -33.104 1.00 92.08 C +ATOM 3514 NZ LYS A 443 36.881 -12.668 -31.803 1.00 92.08 N +ATOM 3515 N PHE A 444 33.651 -10.344 -37.845 1.00 91.86 N +ATOM 3516 CA PHE A 444 33.817 -11.406 -38.853 1.00 91.86 C +ATOM 3517 C PHE A 444 33.554 -10.959 -40.295 1.00 91.86 C +ATOM 3518 CB PHE A 444 32.927 -12.605 -38.488 1.00 91.86 C +ATOM 3519 O PHE A 444 34.070 -11.579 -41.218 1.00 91.86 O +ATOM 3520 CG PHE A 444 33.385 -13.369 -37.259 1.00 91.86 C +ATOM 3521 CD1 PHE A 444 34.543 -14.165 -37.323 1.00 91.86 C +ATOM 3522 CD2 PHE A 444 32.659 -13.303 -36.055 1.00 91.86 C +ATOM 3523 CE1 PHE A 444 34.979 -14.874 -36.189 1.00 91.86 C +ATOM 3524 CE2 PHE A 444 33.098 -14.001 -34.916 1.00 91.86 C +ATOM 3525 CZ PHE A 444 34.259 -14.790 -34.984 1.00 91.86 C +ATOM 3526 N ILE A 445 32.742 -9.921 -40.496 1.00 89.56 N +ATOM 3527 CA ILE A 445 32.280 -9.467 -41.819 1.00 89.56 C +ATOM 3528 C ILE A 445 32.740 -8.026 -42.095 1.00 89.56 C +ATOM 3529 CB ILE A 445 30.737 -9.622 -41.929 1.00 89.56 C +ATOM 3530 O ILE A 445 32.881 -7.638 -43.249 1.00 89.56 O +ATOM 3531 CG1 ILE A 445 30.265 -11.039 -41.508 1.00 89.56 C +ATOM 3532 CG2 ILE A 445 30.252 -9.308 -43.358 1.00 89.56 C +ATOM 3533 CD1 ILE A 445 28.743 -11.211 -41.454 1.00 89.56 C +ATOM 3534 N GLY A 446 32.984 -7.221 -41.053 1.00 87.70 N +ATOM 3535 CA GLY A 446 33.361 -5.811 -41.189 1.00 87.70 C +ATOM 3536 C GLY A 446 32.189 -4.870 -41.495 1.00 87.70 C +ATOM 3537 O GLY A 446 32.415 -3.709 -41.815 1.00 87.70 O +ATOM 3538 N TYR A 447 30.941 -5.341 -41.389 1.00 83.64 N +ATOM 3539 CA TYR A 447 29.737 -4.540 -41.640 1.00 83.64 C +ATOM 3540 C TYR A 447 28.716 -4.690 -40.509 1.00 83.64 C +ATOM 3541 CB TYR A 447 29.135 -4.923 -43.000 1.00 83.64 C +ATOM 3542 O TYR A 447 28.641 -5.742 -39.872 1.00 83.64 O +ATOM 3543 CG TYR A 447 28.039 -3.979 -43.457 1.00 83.64 C +ATOM 3544 CD1 TYR A 447 26.684 -4.323 -43.289 1.00 83.64 C +ATOM 3545 CD2 TYR A 447 28.382 -2.735 -44.021 1.00 83.64 C +ATOM 3546 CE1 TYR A 447 25.678 -3.420 -43.683 1.00 83.64 C +ATOM 3547 CE2 TYR A 447 27.376 -1.830 -44.412 1.00 83.64 C +ATOM 3548 OH TYR A 447 25.036 -1.309 -44.608 1.00 83.64 O +ATOM 3549 CZ TYR A 447 26.018 -2.171 -44.237 1.00 83.64 C +ATOM 3550 N THR A 448 27.909 -3.658 -40.264 1.00 79.25 N +ATOM 3551 CA THR A 448 26.844 -3.664 -39.255 1.00 79.25 C +ATOM 3552 C THR A 448 25.484 -3.434 -39.909 1.00 79.25 C +ATOM 3553 CB THR A 448 27.104 -2.659 -38.121 1.00 79.25 C +ATOM 3554 O THR A 448 25.305 -2.555 -40.744 1.00 79.25 O +ATOM 3555 CG2 THR A 448 28.388 -2.995 -37.358 1.00 79.25 C +ATOM 3556 OG1 THR A 448 27.254 -1.351 -38.607 1.00 79.25 O +ATOM 3557 N LEU A 449 24.507 -4.260 -39.536 1.00 76.59 N +ATOM 3558 CA LEU A 449 23.108 -4.114 -39.939 1.00 76.59 C +ATOM 3559 C LEU A 449 22.332 -3.656 -38.705 1.00 76.59 C +ATOM 3560 CB LEU A 449 22.581 -5.450 -40.498 1.00 76.59 C +ATOM 3561 O LEU A 449 22.136 -4.450 -37.780 1.00 76.59 O +ATOM 3562 CG LEU A 449 23.122 -5.820 -41.889 1.00 76.59 C +ATOM 3563 CD1 LEU A 449 22.954 -7.322 -42.129 1.00 76.59 C +ATOM 3564 CD2 LEU A 449 22.376 -5.071 -42.995 1.00 76.59 C +ATOM 3565 N GLY A 450 21.950 -2.378 -38.674 1.00 77.91 N +ATOM 3566 CA GLY A 450 21.199 -1.793 -37.563 1.00 77.91 C +ATOM 3567 C GLY A 450 19.827 -2.450 -37.401 1.00 77.91 C +ATOM 3568 O GLY A 450 19.141 -2.702 -38.389 1.00 77.91 O +ATOM 3569 N SER A 451 19.444 -2.747 -36.156 1.00 78.05 N +ATOM 3570 CA SER A 451 18.140 -3.323 -35.770 1.00 78.05 C +ATOM 3571 C SER A 451 17.790 -4.701 -36.360 1.00 78.05 C +ATOM 3572 CB SER A 451 17.014 -2.313 -36.028 1.00 78.05 C +ATOM 3573 O SER A 451 16.707 -5.220 -36.098 1.00 78.05 O +ATOM 3574 OG SER A 451 17.294 -1.091 -35.368 1.00 78.05 O +ATOM 3575 N ASP A 452 18.689 -5.344 -37.110 1.00 86.16 N +ATOM 3576 CA ASP A 452 18.456 -6.698 -37.607 1.00 86.16 C +ATOM 3577 C ASP A 452 18.970 -7.755 -36.623 1.00 86.16 C +ATOM 3578 CB ASP A 452 19.053 -6.897 -39.001 1.00 86.16 C +ATOM 3579 O ASP A 452 20.176 -7.886 -36.396 1.00 86.16 O +ATOM 3580 CG ASP A 452 18.911 -8.368 -39.390 1.00 86.16 C +ATOM 3581 OD1 ASP A 452 17.806 -8.942 -39.314 1.00 86.16 O +ATOM 3582 OD2 ASP A 452 19.949 -9.030 -39.582 1.00 86.16 O +ATOM 3583 N THR A 453 18.057 -8.579 -36.106 1.00 87.17 N +ATOM 3584 CA THR A 453 18.381 -9.704 -35.216 1.00 87.17 C +ATOM 3585 C THR A 453 18.352 -11.070 -35.909 1.00 87.17 C +ATOM 3586 CB THR A 453 17.510 -9.706 -33.951 1.00 87.17 C +ATOM 3587 O THR A 453 18.562 -12.099 -35.255 1.00 87.17 O +ATOM 3588 CG2 THR A 453 17.685 -8.444 -33.112 1.00 87.17 C +ATOM 3589 OG1 THR A 453 16.147 -9.830 -34.275 1.00 87.17 O +ATOM 3590 N ASN A 454 18.082 -11.134 -37.219 1.00 88.15 N +ATOM 3591 CA ASN A 454 17.840 -12.395 -37.928 1.00 88.15 C +ATOM 3592 C ASN A 454 18.975 -12.823 -38.860 1.00 88.15 C +ATOM 3593 CB ASN A 454 16.487 -12.300 -38.644 1.00 88.15 C +ATOM 3594 O ASN A 454 19.244 -14.022 -38.952 1.00 88.15 O +ATOM 3595 CG ASN A 454 15.330 -12.276 -37.661 1.00 88.15 C +ATOM 3596 ND2 ASN A 454 14.335 -11.461 -37.913 1.00 88.15 N +ATOM 3597 OD1 ASN A 454 15.319 -12.995 -36.663 1.00 88.15 O +ATOM 3598 N THR A 455 19.672 -11.893 -39.511 1.00 88.56 N +ATOM 3599 CA THR A 455 20.676 -12.240 -40.527 1.00 88.56 C +ATOM 3600 C THR A 455 21.959 -12.765 -39.888 1.00 88.56 C +ATOM 3601 CB THR A 455 20.986 -11.054 -41.451 1.00 88.56 C +ATOM 3602 O THR A 455 22.720 -12.020 -39.273 1.00 88.56 O +ATOM 3603 CG2 THR A 455 21.791 -11.476 -42.676 1.00 88.56 C +ATOM 3604 OG1 THR A 455 19.780 -10.498 -41.903 1.00 88.56 O +ATOM 3605 N VAL A 456 22.237 -14.057 -40.049 1.00 89.39 N +ATOM 3606 CA VAL A 456 23.455 -14.705 -39.516 1.00 89.39 C +ATOM 3607 C VAL A 456 24.423 -15.174 -40.603 1.00 89.39 C +ATOM 3608 CB VAL A 456 23.105 -15.828 -38.525 1.00 89.39 C +ATOM 3609 O VAL A 456 25.402 -15.867 -40.320 1.00 89.39 O +ATOM 3610 CG1 VAL A 456 22.300 -15.276 -37.348 1.00 89.39 C +ATOM 3611 CG2 VAL A 456 22.316 -16.970 -39.175 1.00 89.39 C +ATOM 3612 N VAL A 457 24.151 -14.805 -41.856 1.00 87.95 N +ATOM 3613 CA VAL A 457 24.987 -15.139 -43.014 1.00 87.95 C +ATOM 3614 C VAL A 457 26.402 -14.593 -42.805 1.00 87.95 C +ATOM 3615 CB VAL A 457 24.357 -14.597 -44.312 1.00 87.95 C +ATOM 3616 O VAL A 457 26.572 -13.468 -42.349 1.00 87.95 O +ATOM 3617 CG1 VAL A 457 25.242 -14.854 -45.536 1.00 87.95 C +ATOM 3618 CG2 VAL A 457 22.999 -15.270 -44.567 1.00 87.95 C +ATOM 3619 N GLY A 458 27.412 -15.413 -43.103 1.00 87.67 N +ATOM 3620 CA GLY A 458 28.829 -15.067 -42.936 1.00 87.67 C +ATOM 3621 C GLY A 458 29.377 -15.229 -41.513 1.00 87.67 C +ATOM 3622 O GLY A 458 30.587 -15.170 -41.323 1.00 87.67 O +ATOM 3623 N LEU A 459 28.526 -15.479 -40.511 1.00 92.30 N +ATOM 3624 CA LEU A 459 28.982 -15.704 -39.137 1.00 92.30 C +ATOM 3625 C LEU A 459 29.347 -17.184 -38.890 1.00 92.30 C +ATOM 3626 CB LEU A 459 27.941 -15.191 -38.127 1.00 92.30 C +ATOM 3627 O LEU A 459 28.667 -18.071 -39.411 1.00 92.30 O +ATOM 3628 CG LEU A 459 27.624 -13.689 -38.253 1.00 92.30 C +ATOM 3629 CD1 LEU A 459 26.529 -13.298 -37.258 1.00 92.30 C +ATOM 3630 CD2 LEU A 459 28.849 -12.818 -37.968 1.00 92.30 C +ATOM 3631 N PRO A 460 30.370 -17.481 -38.063 1.00 94.06 N +ATOM 3632 CA PRO A 460 30.730 -18.854 -37.696 1.00 94.06 C +ATOM 3633 C PRO A 460 29.623 -19.610 -36.942 1.00 94.06 C +ATOM 3634 CB PRO A 460 31.989 -18.726 -36.830 1.00 94.06 C +ATOM 3635 O PRO A 460 28.852 -19.012 -36.189 1.00 94.06 O +ATOM 3636 CG PRO A 460 32.602 -17.401 -37.268 1.00 94.06 C +ATOM 3637 CD PRO A 460 31.380 -16.547 -37.579 1.00 94.06 C +ATOM 3638 N ARG A 461 29.608 -20.949 -37.042 1.00 93.42 N +ATOM 3639 CA ARG A 461 28.626 -21.820 -36.353 1.00 93.42 C +ATOM 3640 C ARG A 461 28.486 -21.564 -34.839 1.00 93.42 C +ATOM 3641 CB ARG A 461 28.920 -23.312 -36.596 1.00 93.42 C +ATOM 3642 O ARG A 461 27.346 -21.479 -34.386 1.00 93.42 O +ATOM 3643 CG ARG A 461 28.596 -23.777 -38.021 1.00 93.42 C +ATOM 3644 CD ARG A 461 28.825 -25.292 -38.116 1.00 93.42 C +ATOM 3645 NE ARG A 461 28.501 -25.820 -39.455 1.00 93.42 N +ATOM 3646 NH1 ARG A 461 28.925 -28.033 -38.997 1.00 93.42 N +ATOM 3647 NH2 ARG A 461 28.261 -27.439 -41.042 1.00 93.42 N +ATOM 3648 CZ ARG A 461 28.563 -27.090 -39.822 1.00 93.42 C +ATOM 3649 N PRO A 462 29.563 -21.354 -34.053 1.00 94.33 N +ATOM 3650 CA PRO A 462 29.416 -21.038 -32.626 1.00 94.33 C +ATOM 3651 C PRO A 462 28.615 -19.753 -32.350 1.00 94.33 C +ATOM 3652 CB PRO A 462 30.846 -20.907 -32.096 1.00 94.33 C +ATOM 3653 O PRO A 462 27.919 -19.641 -31.339 1.00 94.33 O +ATOM 3654 CG PRO A 462 31.665 -21.790 -33.034 1.00 94.33 C +ATOM 3655 CD PRO A 462 30.971 -21.569 -34.373 1.00 94.33 C +ATOM 3656 N ILE A 463 28.674 -18.774 -33.261 1.00 92.56 N +ATOM 3657 CA ILE A 463 27.881 -17.542 -33.164 1.00 92.56 C +ATOM 3658 C ILE A 463 26.404 -17.839 -33.440 1.00 92.56 C +ATOM 3659 CB ILE A 463 28.451 -16.451 -34.101 1.00 92.56 C +ATOM 3660 O ILE A 463 25.541 -17.309 -32.742 1.00 92.56 O +ATOM 3661 CG1 ILE A 463 29.924 -16.103 -33.788 1.00 92.56 C +ATOM 3662 CG2 ILE A 463 27.605 -15.171 -34.074 1.00 92.56 C +ATOM 3663 CD1 ILE A 463 30.189 -15.578 -32.368 1.00 92.56 C +ATOM 3664 N HIS A 464 26.095 -18.735 -34.383 1.00 93.52 N +ATOM 3665 CA HIS A 464 24.717 -19.180 -34.634 1.00 93.52 C +ATOM 3666 C HIS A 464 24.116 -19.851 -33.395 1.00 93.52 C +ATOM 3667 CB HIS A 464 24.656 -20.149 -35.826 1.00 93.52 C +ATOM 3668 O HIS A 464 22.994 -19.528 -33.002 1.00 93.52 O +ATOM 3669 CG HIS A 464 25.074 -19.609 -37.171 1.00 93.52 C +ATOM 3670 CD2 HIS A 464 25.632 -18.394 -37.450 1.00 93.52 C +ATOM 3671 ND1 HIS A 464 24.907 -20.311 -38.365 1.00 93.52 N +ATOM 3672 CE1 HIS A 464 25.362 -19.505 -39.334 1.00 93.52 C +ATOM 3673 NE2 HIS A 464 25.797 -18.348 -38.815 1.00 93.52 N +ATOM 3674 N GLU A 465 24.872 -20.735 -32.741 1.00 93.21 N +ATOM 3675 CA GLU A 465 24.455 -21.398 -31.496 1.00 93.21 C +ATOM 3676 C GLU A 465 24.240 -20.398 -30.351 1.00 93.21 C +ATOM 3677 CB GLU A 465 25.504 -22.435 -31.079 1.00 93.21 C +ATOM 3678 O GLU A 465 23.240 -20.468 -29.626 1.00 93.21 O +ATOM 3679 CG GLU A 465 25.528 -23.641 -32.028 1.00 93.21 C +ATOM 3680 CD GLU A 465 26.601 -24.675 -31.659 1.00 93.21 C +ATOM 3681 OE1 GLU A 465 26.719 -25.650 -32.434 1.00 93.21 O +ATOM 3682 OE2 GLU A 465 27.288 -24.483 -30.632 1.00 93.21 O +ATOM 3683 N SER A 466 25.133 -19.413 -30.235 1.00 92.12 N +ATOM 3684 CA SER A 466 25.022 -18.334 -29.248 1.00 92.12 C +ATOM 3685 C SER A 466 23.754 -17.505 -29.473 1.00 92.12 C +ATOM 3686 CB SER A 466 26.255 -17.428 -29.301 1.00 92.12 C +ATOM 3687 O SER A 466 22.984 -17.287 -28.539 1.00 92.12 O +ATOM 3688 OG SER A 466 27.433 -18.155 -29.012 1.00 92.12 O +ATOM 3689 N ILE A 467 23.465 -17.112 -30.718 1.00 91.75 N +ATOM 3690 CA ILE A 467 22.249 -16.360 -31.074 1.00 91.75 C +ATOM 3691 C ILE A 467 20.995 -17.186 -30.800 1.00 91.75 C +ATOM 3692 CB ILE A 467 22.290 -15.916 -32.549 1.00 91.75 C +ATOM 3693 O ILE A 467 20.026 -16.658 -30.254 1.00 91.75 O +ATOM 3694 CG1 ILE A 467 23.418 -14.886 -32.744 1.00 91.75 C +ATOM 3695 CG2 ILE A 467 20.947 -15.302 -33.002 1.00 91.75 C +ATOM 3696 CD1 ILE A 467 23.865 -14.826 -34.199 1.00 91.75 C +ATOM 3697 N LYS A 468 21.003 -18.481 -31.137 1.00 93.43 N +ATOM 3698 CA LYS A 468 19.886 -19.388 -30.844 1.00 93.43 C +ATOM 3699 C LYS A 468 19.589 -19.425 -29.342 1.00 93.43 C +ATOM 3700 CB LYS A 468 20.213 -20.777 -31.412 1.00 93.43 C +ATOM 3701 O LYS A 468 18.433 -19.274 -28.948 1.00 93.43 O +ATOM 3702 CG LYS A 468 19.049 -21.763 -31.241 1.00 93.43 C +ATOM 3703 CD LYS A 468 19.426 -23.135 -31.810 1.00 93.43 C +ATOM 3704 CE LYS A 468 18.283 -24.130 -31.586 1.00 93.43 C +ATOM 3705 NZ LYS A 468 18.641 -25.484 -32.080 1.00 93.43 N +ATOM 3706 N THR A 469 20.625 -19.540 -28.513 1.00 91.82 N +ATOM 3707 CA THR A 469 20.507 -19.531 -27.044 1.00 91.82 C +ATOM 3708 C THR A 469 19.992 -18.187 -26.523 1.00 91.82 C +ATOM 3709 CB THR A 469 21.863 -19.853 -26.399 1.00 91.82 C +ATOM 3710 O THR A 469 19.085 -18.137 -25.690 1.00 91.82 O +ATOM 3711 CG2 THR A 469 21.758 -19.996 -24.881 1.00 91.82 C +ATOM 3712 OG1 THR A 469 22.348 -21.075 -26.903 1.00 91.82 O +ATOM 3713 N LEU A 470 20.517 -17.075 -27.046 1.00 91.83 N +ATOM 3714 CA LEU A 470 20.067 -15.732 -26.679 1.00 91.83 C +ATOM 3715 C LEU A 470 18.585 -15.513 -27.026 1.00 91.83 C +ATOM 3716 CB LEU A 470 20.953 -14.685 -27.375 1.00 91.83 C +ATOM 3717 O LEU A 470 17.835 -15.001 -26.193 1.00 91.83 O +ATOM 3718 CG LEU A 470 22.392 -14.536 -26.846 1.00 91.83 C +ATOM 3719 CD1 LEU A 470 23.176 -13.594 -27.762 1.00 91.83 C +ATOM 3720 CD2 LEU A 470 22.439 -13.950 -25.435 1.00 91.83 C +ATOM 3721 N LYS A 471 18.144 -15.950 -28.215 1.00 91.94 N +ATOM 3722 CA LYS A 471 16.740 -15.878 -28.652 1.00 91.94 C +ATOM 3723 C LYS A 471 15.822 -16.752 -27.799 1.00 91.94 C +ATOM 3724 CB LYS A 471 16.612 -16.243 -30.143 1.00 91.94 C +ATOM 3725 O LYS A 471 14.736 -16.302 -27.446 1.00 91.94 O +ATOM 3726 CG LYS A 471 17.102 -15.114 -31.064 1.00 91.94 C +ATOM 3727 CD LYS A 471 16.836 -15.420 -32.548 1.00 91.94 C +ATOM 3728 CE LYS A 471 17.314 -14.230 -33.391 1.00 91.94 C +ATOM 3729 NZ LYS A 471 16.987 -14.339 -34.834 1.00 91.94 N +ATOM 3730 N GLN A 472 16.261 -17.949 -27.401 1.00 90.80 N +ATOM 3731 CA GLN A 472 15.488 -18.835 -26.519 1.00 90.80 C +ATOM 3732 C GLN A 472 15.184 -18.190 -25.155 1.00 90.80 C +ATOM 3733 CB GLN A 472 16.262 -20.150 -26.344 1.00 90.80 C +ATOM 3734 O GLN A 472 14.115 -18.409 -24.590 1.00 90.80 O +ATOM 3735 CG GLN A 472 15.485 -21.188 -25.518 1.00 90.80 C +ATOM 3736 CD GLN A 472 16.230 -22.509 -25.369 1.00 90.80 C +ATOM 3737 NE2 GLN A 472 15.642 -23.485 -24.714 1.00 90.80 N +ATOM 3738 OE1 GLN A 472 17.337 -22.704 -25.840 1.00 90.80 O +ATOM 3739 N HIS A 473 16.099 -17.366 -24.639 1.00 90.25 N +ATOM 3740 CA HIS A 473 15.927 -16.639 -23.378 1.00 90.25 C +ATOM 3741 C HIS A 473 15.482 -15.177 -23.560 1.00 90.25 C +ATOM 3742 CB HIS A 473 17.201 -16.788 -22.535 1.00 90.25 C +ATOM 3743 O HIS A 473 15.539 -14.397 -22.595 1.00 90.25 O +ATOM 3744 CG HIS A 473 17.430 -18.202 -22.069 1.00 90.25 C +ATOM 3745 CD2 HIS A 473 18.421 -19.052 -22.479 1.00 90.25 C +ATOM 3746 ND1 HIS A 473 16.656 -18.886 -21.158 1.00 90.25 N +ATOM 3747 CE1 HIS A 473 17.168 -20.121 -21.025 1.00 90.25 C +ATOM 3748 NE2 HIS A 473 18.257 -20.257 -21.791 1.00 90.25 N +ATOM 3749 N LYS A 474 15.028 -14.784 -24.763 1.00 91.23 N +ATOM 3750 CA LYS A 474 14.494 -13.441 -25.025 1.00 91.23 C +ATOM 3751 C LYS A 474 13.287 -13.195 -24.120 1.00 91.23 C +ATOM 3752 CB LYS A 474 14.160 -13.247 -26.522 1.00 91.23 C +ATOM 3753 O LYS A 474 12.304 -13.930 -24.135 1.00 91.23 O +ATOM 3754 CG LYS A 474 13.689 -11.809 -26.840 1.00 91.23 C +ATOM 3755 CD LYS A 474 13.363 -11.562 -28.330 1.00 91.23 C +ATOM 3756 CE LYS A 474 12.780 -10.143 -28.505 1.00 91.23 C +ATOM 3757 NZ LYS A 474 12.480 -9.742 -29.909 1.00 91.23 N +ATOM 3758 N TYR A 475 13.357 -12.141 -23.315 1.00 91.35 N +ATOM 3759 CA TYR A 475 12.266 -11.698 -22.458 1.00 91.35 C +ATOM 3760 C TYR A 475 11.859 -10.284 -22.850 1.00 91.35 C +ATOM 3761 CB TYR A 475 12.677 -11.789 -20.980 1.00 91.35 C +ATOM 3762 O TYR A 475 12.572 -9.333 -22.534 1.00 91.35 O +ATOM 3763 CG TYR A 475 11.674 -11.154 -20.025 1.00 91.35 C +ATOM 3764 CD1 TYR A 475 11.866 -9.829 -19.588 1.00 91.35 C +ATOM 3765 CD2 TYR A 475 10.514 -11.852 -19.640 1.00 91.35 C +ATOM 3766 CE1 TYR A 475 10.906 -9.198 -18.777 1.00 91.35 C +ATOM 3767 CE2 TYR A 475 9.547 -11.226 -18.826 1.00 91.35 C +ATOM 3768 OH TYR A 475 8.809 -9.272 -17.630 1.00 91.35 O +ATOM 3769 CZ TYR A 475 9.733 -9.890 -18.412 1.00 91.35 C +ATOM 3770 N THR A 476 10.674 -10.163 -23.445 1.00 93.06 N +ATOM 3771 CA THR A 476 10.020 -8.876 -23.693 1.00 93.06 C +ATOM 3772 C THR A 476 9.089 -8.540 -22.531 1.00 93.06 C +ATOM 3773 CB THR A 476 9.270 -8.873 -25.031 1.00 93.06 C +ATOM 3774 O THR A 476 8.225 -9.334 -22.119 1.00 93.06 O +ATOM 3775 CG2 THR A 476 8.826 -7.470 -25.432 1.00 93.06 C +ATOM 3776 OG1 THR A 476 10.114 -9.353 -26.050 1.00 93.06 O +ATOM 3777 N SER A 477 9.294 -7.367 -21.941 1.00 93.33 N +ATOM 3778 CA SER A 477 8.456 -6.852 -20.864 1.00 93.33 C +ATOM 3779 C SER A 477 7.271 -6.053 -21.405 1.00 93.33 C +ATOM 3780 CB SER A 477 9.308 -6.039 -19.890 1.00 93.33 C +ATOM 3781 O SER A 477 7.395 -5.391 -22.424 1.00 93.33 O +ATOM 3782 OG SER A 477 9.609 -4.750 -20.349 1.00 93.33 O +ATOM 3783 N ILE A 478 6.148 -6.042 -20.675 1.00 96.20 N +ATOM 3784 CA ILE A 478 4.988 -5.190 -21.013 1.00 96.20 C +ATOM 3785 C ILE A 478 5.416 -3.719 -21.150 1.00 96.20 C +ATOM 3786 CB ILE A 478 3.874 -5.336 -19.945 1.00 96.20 C +ATOM 3787 O ILE A 478 4.968 -3.029 -22.048 1.00 96.20 O +ATOM 3788 CG1 ILE A 478 3.362 -6.794 -19.862 1.00 96.20 C +ATOM 3789 CG2 ILE A 478 2.707 -4.371 -20.215 1.00 96.20 C +ATOM 3790 CD1 ILE A 478 2.367 -7.012 -18.714 1.00 96.20 C +ATOM 3791 N ALA A 479 6.345 -3.266 -20.303 1.00 95.39 N +ATOM 3792 CA ALA A 479 6.864 -1.903 -20.344 1.00 95.39 C +ATOM 3793 C ALA A 479 7.654 -1.578 -21.626 1.00 95.39 C +ATOM 3794 CB ALA A 479 7.738 -1.712 -19.098 1.00 95.39 C +ATOM 3795 O ALA A 479 7.670 -0.426 -22.034 1.00 95.39 O +ATOM 3796 N GLU A 480 8.325 -2.564 -22.233 1.00 93.93 N +ATOM 3797 CA GLU A 480 9.013 -2.379 -23.522 1.00 93.93 C +ATOM 3798 C GLU A 480 7.991 -2.294 -24.658 1.00 93.93 C +ATOM 3799 CB GLU A 480 10.023 -3.517 -23.767 1.00 93.93 C +ATOM 3800 O GLU A 480 8.105 -1.398 -25.482 1.00 93.93 O +ATOM 3801 CG GLU A 480 11.302 -3.381 -22.907 1.00 93.93 C +ATOM 3802 CD GLU A 480 12.073 -4.698 -22.692 1.00 93.93 C +ATOM 3803 OE1 GLU A 480 13.209 -4.649 -22.155 1.00 93.93 O +ATOM 3804 OE2 GLU A 480 11.442 -5.775 -22.799 1.00 93.93 O +ATOM 3805 N VAL A 481 6.955 -3.144 -24.640 1.00 96.00 N +ATOM 3806 CA VAL A 481 5.847 -3.072 -25.612 1.00 96.00 C +ATOM 3807 C VAL A 481 5.146 -1.717 -25.535 1.00 96.00 C +ATOM 3808 CB VAL A 481 4.833 -4.216 -25.403 1.00 96.00 C +ATOM 3809 O VAL A 481 4.978 -1.057 -26.548 1.00 96.00 O +ATOM 3810 CG1 VAL A 481 3.683 -4.159 -26.412 1.00 96.00 C +ATOM 3811 CG2 VAL A 481 5.512 -5.585 -25.547 1.00 96.00 C +ATOM 3812 N GLN A 482 4.816 -1.258 -24.327 1.00 95.70 N +ATOM 3813 CA GLN A 482 4.187 0.047 -24.110 1.00 95.70 C +ATOM 3814 C GLN A 482 5.060 1.205 -24.603 1.00 95.70 C +ATOM 3815 CB GLN A 482 3.900 0.212 -22.615 1.00 95.70 C +ATOM 3816 O GLN A 482 4.575 2.070 -25.314 1.00 95.70 O +ATOM 3817 CG GLN A 482 2.712 -0.652 -22.186 1.00 95.70 C +ATOM 3818 CD GLN A 482 2.508 -0.679 -20.680 1.00 95.70 C +ATOM 3819 NE2 GLN A 482 1.303 -0.986 -20.260 1.00 95.70 N +ATOM 3820 OE1 GLN A 482 3.399 -0.460 -19.865 1.00 95.70 O +ATOM 3821 N ALA A 483 6.356 1.211 -24.275 1.00 93.88 N +ATOM 3822 CA ALA A 483 7.258 2.255 -24.761 1.00 93.88 C +ATOM 3823 C ALA A 483 7.365 2.262 -26.296 1.00 93.88 C +ATOM 3824 CB ALA A 483 8.629 2.067 -24.101 1.00 93.88 C +ATOM 3825 O ALA A 483 7.413 3.332 -26.892 1.00 93.88 O +ATOM 3826 N GLN A 484 7.361 1.086 -26.930 1.00 93.13 N +ATOM 3827 CA GLN A 484 7.389 0.967 -28.386 1.00 93.13 C +ATOM 3828 C GLN A 484 6.091 1.467 -29.038 1.00 93.13 C +ATOM 3829 CB GLN A 484 7.687 -0.493 -28.747 1.00 93.13 C +ATOM 3830 O GLN A 484 6.160 2.149 -30.055 1.00 93.13 O +ATOM 3831 CG GLN A 484 7.904 -0.677 -30.253 1.00 93.13 C +ATOM 3832 CD GLN A 484 8.318 -2.096 -30.624 1.00 93.13 C +ATOM 3833 NE2 GLN A 484 8.614 -2.333 -31.883 1.00 93.13 N +ATOM 3834 OE1 GLN A 484 8.394 -3.013 -29.817 1.00 93.13 O +ATOM 3835 N MET A 485 4.928 1.189 -28.439 1.00 91.93 N +ATOM 3836 CA MET A 485 3.645 1.738 -28.902 1.00 91.93 C +ATOM 3837 C MET A 485 3.645 3.272 -28.857 1.00 91.93 C +ATOM 3838 CB MET A 485 2.491 1.199 -28.043 1.00 91.93 C +ATOM 3839 O MET A 485 3.193 3.919 -29.793 1.00 91.93 O +ATOM 3840 CG MET A 485 2.219 -0.292 -28.269 1.00 91.93 C +ATOM 3841 SD MET A 485 0.975 -0.999 -27.147 1.00 91.93 S +ATOM 3842 CE MET A 485 -0.509 -0.177 -27.801 1.00 91.93 C +ATOM 3843 N GLU A 486 4.217 3.873 -27.812 1.00 92.05 N +ATOM 3844 CA GLU A 486 4.349 5.334 -27.724 1.00 92.05 C +ATOM 3845 C GLU A 486 5.297 5.908 -28.784 1.00 92.05 C +ATOM 3846 CB GLU A 486 4.819 5.730 -26.321 1.00 92.05 C +ATOM 3847 O GLU A 486 5.038 6.974 -29.338 1.00 92.05 O +ATOM 3848 CG GLU A 486 3.786 5.382 -25.241 1.00 92.05 C +ATOM 3849 CD GLU A 486 2.469 6.148 -25.371 1.00 92.05 C +ATOM 3850 OE1 GLU A 486 1.448 5.615 -24.902 1.00 92.05 O +ATOM 3851 OE2 GLU A 486 2.454 7.307 -25.848 1.00 92.05 O +ATOM 3852 N GLU A 487 6.379 5.201 -29.119 1.00 90.62 N +ATOM 3853 CA GLU A 487 7.242 5.585 -30.240 1.00 90.62 C +ATOM 3854 C GLU A 487 6.511 5.500 -31.590 1.00 90.62 C +ATOM 3855 CB GLU A 487 8.509 4.714 -30.270 1.00 90.62 C +ATOM 3856 O GLU A 487 6.754 6.329 -32.467 1.00 90.62 O +ATOM 3857 CG GLU A 487 9.489 5.043 -29.132 1.00 90.62 C +ATOM 3858 CD GLU A 487 10.724 4.123 -29.110 1.00 90.62 C +ATOM 3859 OE1 GLU A 487 11.424 4.121 -28.066 1.00 90.62 O +ATOM 3860 OE2 GLU A 487 11.011 3.465 -30.139 1.00 90.62 O +ATOM 3861 N GLU A 488 5.607 4.536 -31.762 1.00 88.73 N +ATOM 3862 CA GLU A 488 4.787 4.387 -32.967 1.00 88.73 C +ATOM 3863 C GLU A 488 3.735 5.496 -33.094 1.00 88.73 C +ATOM 3864 CB GLU A 488 4.171 2.983 -32.979 1.00 88.73 C +ATOM 3865 O GLU A 488 3.638 6.115 -34.157 1.00 88.73 O +ATOM 3866 CG GLU A 488 3.433 2.681 -34.290 1.00 88.73 C +ATOM 3867 CD GLU A 488 3.030 1.203 -34.416 1.00 88.73 C +ATOM 3868 OE1 GLU A 488 2.685 0.811 -35.552 1.00 88.73 O +ATOM 3869 OE2 GLU A 488 3.142 0.455 -33.415 1.00 88.73 O +ATOM 3870 N TYR A 489 3.041 5.838 -32.002 1.00 84.36 N +ATOM 3871 CA TYR A 489 2.126 6.985 -31.964 1.00 84.36 C +ATOM 3872 C TYR A 489 2.824 8.291 -32.357 1.00 84.36 C +ATOM 3873 CB TYR A 489 1.511 7.132 -30.563 1.00 84.36 C +ATOM 3874 O TYR A 489 2.260 9.108 -33.080 1.00 84.36 O +ATOM 3875 CG TYR A 489 0.401 6.151 -30.247 1.00 84.36 C +ATOM 3876 CD1 TYR A 489 -0.738 6.097 -31.075 1.00 84.36 C +ATOM 3877 CD2 TYR A 489 0.471 5.333 -29.101 1.00 84.36 C +ATOM 3878 CE1 TYR A 489 -1.787 5.207 -30.777 1.00 84.36 C +ATOM 3879 CE2 TYR A 489 -0.581 4.452 -28.792 1.00 84.36 C +ATOM 3880 OH TYR A 489 -2.735 3.547 -29.339 1.00 84.36 O +ATOM 3881 CZ TYR A 489 -1.709 4.383 -29.637 1.00 84.36 C +ATOM 3882 N LEU A 490 4.079 8.476 -31.936 1.00 82.47 N +ATOM 3883 CA LEU A 490 4.870 9.648 -32.316 1.00 82.47 C +ATOM 3884 C LEU A 490 5.273 9.657 -33.796 1.00 82.47 C +ATOM 3885 CB LEU A 490 6.122 9.726 -31.428 1.00 82.47 C +ATOM 3886 O LEU A 490 5.474 10.734 -34.355 1.00 82.47 O +ATOM 3887 CG LEU A 490 5.839 10.107 -29.966 1.00 82.47 C +ATOM 3888 CD1 LEU A 490 7.128 9.956 -29.153 1.00 82.47 C +ATOM 3889 CD2 LEU A 490 5.363 11.554 -29.822 1.00 82.47 C +ATOM 3890 N ARG A 491 5.421 8.489 -34.432 1.00 85.09 N +ATOM 3891 CA ARG A 491 5.761 8.397 -35.861 1.00 85.09 C +ATOM 3892 C ARG A 491 4.565 8.678 -36.765 1.00 85.09 C +ATOM 3893 CB ARG A 491 6.353 7.021 -36.187 1.00 85.09 C +ATOM 3894 O ARG A 491 4.769 9.218 -37.847 1.00 85.09 O +ATOM 3895 CG ARG A 491 7.786 6.872 -35.666 1.00 85.09 C +ATOM 3896 CD ARG A 491 8.284 5.457 -35.965 1.00 85.09 C +ATOM 3897 NE ARG A 491 9.584 5.195 -35.324 1.00 85.09 N +ATOM 3898 NH1 ARG A 491 9.989 3.176 -36.331 1.00 85.09 N +ATOM 3899 NH2 ARG A 491 11.405 3.942 -34.782 1.00 85.09 N +ATOM 3900 CZ ARG A 491 10.321 4.113 -35.486 1.00 85.09 C +ATOM 3901 N SER A 492 3.354 8.327 -36.330 1.00 81.30 N +ATOM 3902 CA SER A 492 2.135 8.430 -37.146 1.00 81.30 C +ATOM 3903 C SER A 492 0.989 9.129 -36.397 1.00 81.30 C +ATOM 3904 CB SER A 492 1.710 7.043 -37.642 1.00 81.30 C +ATOM 3905 O SER A 492 -0.052 8.512 -36.169 1.00 81.30 O +ATOM 3906 OG SER A 492 2.777 6.389 -38.303 1.00 81.30 O +ATOM 3907 N PRO A 493 1.139 10.416 -36.023 1.00 71.11 N +ATOM 3908 CA PRO A 493 0.166 11.111 -35.176 1.00 71.11 C +ATOM 3909 C PRO A 493 -1.221 11.258 -35.822 1.00 71.11 C +ATOM 3910 CB PRO A 493 0.799 12.475 -34.873 1.00 71.11 C +ATOM 3911 O PRO A 493 -2.218 11.276 -35.113 1.00 71.11 O +ATOM 3912 CG PRO A 493 1.759 12.706 -36.041 1.00 71.11 C +ATOM 3913 CD PRO A 493 2.249 11.296 -36.358 1.00 71.11 C +ATOM 3914 N LEU A 494 -1.293 11.336 -37.157 1.00 67.71 N +ATOM 3915 CA LEU A 494 -2.547 11.519 -37.903 1.00 67.71 C +ATOM 3916 C LEU A 494 -3.270 10.196 -38.208 1.00 67.71 C +ATOM 3917 CB LEU A 494 -2.239 12.277 -39.208 1.00 67.71 C +ATOM 3918 O LEU A 494 -4.480 10.186 -38.407 1.00 67.71 O +ATOM 3919 CG LEU A 494 -1.700 13.708 -39.014 1.00 67.71 C +ATOM 3920 CD1 LEU A 494 -1.227 14.266 -40.355 1.00 67.71 C +ATOM 3921 CD2 LEU A 494 -2.757 14.652 -38.441 1.00 67.71 C +ATOM 3922 N SER A 495 -2.539 9.081 -38.256 1.00 68.69 N +ATOM 3923 CA SER A 495 -3.056 7.792 -38.740 1.00 68.69 C +ATOM 3924 C SER A 495 -3.631 6.908 -37.630 1.00 68.69 C +ATOM 3925 CB SER A 495 -1.952 7.006 -39.462 1.00 68.69 C +ATOM 3926 O SER A 495 -4.310 5.930 -37.926 1.00 68.69 O +ATOM 3927 OG SER A 495 -1.047 7.851 -40.157 1.00 68.69 O +ATOM 3928 N GLY A 496 -3.312 7.205 -36.365 1.00 63.19 N +ATOM 3929 CA GLY A 496 -3.617 6.336 -35.222 1.00 63.19 C +ATOM 3930 C GLY A 496 -5.043 6.435 -34.672 1.00 63.19 C +ATOM 3931 O GLY A 496 -5.442 5.553 -33.919 1.00 63.19 O +ATOM 3932 N GLY A 497 -5.806 7.470 -35.044 1.00 66.78 N +ATOM 3933 CA GLY A 497 -7.111 7.763 -34.437 1.00 66.78 C +ATOM 3934 C GLY A 497 -7.019 8.179 -32.961 1.00 66.78 C +ATOM 3935 O GLY A 497 -5.927 8.347 -32.411 1.00 66.78 O +ATOM 3936 N GLU A 498 -8.174 8.370 -32.317 1.00 70.02 N +ATOM 3937 CA GLU A 498 -8.229 8.527 -30.859 1.00 70.02 C +ATOM 3938 C GLU A 498 -7.856 7.202 -30.180 1.00 70.02 C +ATOM 3939 CB GLU A 498 -9.611 9.009 -30.379 1.00 70.02 C +ATOM 3940 O GLU A 498 -8.351 6.137 -30.548 1.00 70.02 O +ATOM 3941 CG GLU A 498 -9.876 10.486 -30.720 1.00 70.02 C +ATOM 3942 CD GLU A 498 -11.148 11.052 -30.058 1.00 70.02 C +ATOM 3943 OE1 GLU A 498 -11.249 12.298 -29.986 1.00 70.02 O +ATOM 3944 OE2 GLU A 498 -12.011 10.257 -29.623 1.00 70.02 O +ATOM 3945 N GLU A 499 -6.970 7.257 -29.182 1.00 78.48 N +ATOM 3946 CA GLU A 499 -6.603 6.068 -28.414 1.00 78.48 C +ATOM 3947 C GLU A 499 -7.791 5.610 -27.554 1.00 78.48 C +ATOM 3948 CB GLU A 499 -5.352 6.343 -27.552 1.00 78.48 C +ATOM 3949 O GLU A 499 -8.223 6.324 -26.647 1.00 78.48 O +ATOM 3950 CG GLU A 499 -4.917 5.093 -26.764 1.00 78.48 C +ATOM 3951 CD GLU A 499 -3.703 5.293 -25.843 1.00 78.48 C +ATOM 3952 OE1 GLU A 499 -3.288 4.299 -25.202 1.00 78.48 O +ATOM 3953 OE2 GLU A 499 -3.157 6.417 -25.721 1.00 78.48 O +ATOM 3954 N GLU A 500 -8.274 4.385 -27.775 1.00 81.11 N +ATOM 3955 CA GLU A 500 -9.248 3.760 -26.880 1.00 81.11 C +ATOM 3956 C GLU A 500 -8.578 3.348 -25.563 1.00 81.11 C +ATOM 3957 CB GLU A 500 -9.957 2.568 -27.535 1.00 81.11 C +ATOM 3958 O GLU A 500 -7.854 2.354 -25.465 1.00 81.11 O +ATOM 3959 CG GLU A 500 -10.956 3.005 -28.620 1.00 81.11 C +ATOM 3960 CD GLU A 500 -11.865 1.857 -29.097 1.00 81.11 C +ATOM 3961 OE1 GLU A 500 -12.794 2.144 -29.886 1.00 81.11 O +ATOM 3962 OE2 GLU A 500 -11.655 0.699 -28.664 1.00 81.11 O +ATOM 3963 N VAL A 501 -8.824 4.140 -24.521 1.00 87.70 N +ATOM 3964 CA VAL A 501 -8.299 3.899 -23.178 1.00 87.70 C +ATOM 3965 C VAL A 501 -9.333 3.194 -22.308 1.00 87.70 C +ATOM 3966 CB VAL A 501 -7.817 5.208 -22.539 1.00 87.70 C +ATOM 3967 O VAL A 501 -10.312 3.801 -21.865 1.00 87.70 O +ATOM 3968 CG1 VAL A 501 -7.408 4.965 -21.082 1.00 87.70 C +ATOM 3969 CG2 VAL A 501 -6.645 5.790 -23.338 1.00 87.70 C +ATOM 3970 N GLU A 502 -9.065 1.928 -21.990 1.00 88.52 N +ATOM 3971 CA GLU A 502 -9.854 1.162 -21.024 1.00 88.52 C +ATOM 3972 C GLU A 502 -9.823 1.828 -19.634 1.00 88.52 C +ATOM 3973 CB GLU A 502 -9.338 -0.284 -20.966 1.00 88.52 C +ATOM 3974 O GLU A 502 -8.757 2.037 -19.044 1.00 88.52 O +ATOM 3975 CG GLU A 502 -10.318 -1.212 -20.229 1.00 88.52 C +ATOM 3976 CD GLU A 502 -9.772 -2.635 -20.017 1.00 88.52 C +ATOM 3977 OE1 GLU A 502 -10.502 -3.429 -19.384 1.00 88.52 O +ATOM 3978 OE2 GLU A 502 -8.619 -2.913 -20.428 1.00 88.52 O +ATOM 3979 N GLN A 503 -11.001 2.153 -19.093 1.00 90.48 N +ATOM 3980 CA GLN A 503 -11.153 2.792 -17.780 1.00 90.48 C +ATOM 3981 C GLN A 503 -11.075 1.766 -16.644 1.00 90.48 C +ATOM 3982 CB GLN A 503 -12.437 3.638 -17.718 1.00 90.48 C +ATOM 3983 O GLN A 503 -12.052 1.477 -15.956 1.00 90.48 O +ATOM 3984 CG GLN A 503 -12.441 4.808 -18.711 1.00 90.48 C +ATOM 3985 CD GLN A 503 -11.256 5.758 -18.542 1.00 90.48 C +ATOM 3986 NE2 GLN A 503 -10.615 6.137 -19.625 1.00 90.48 N +ATOM 3987 OE1 GLN A 503 -10.878 6.171 -17.453 1.00 90.48 O +ATOM 3988 N VAL A 504 -9.884 1.202 -16.451 1.00 93.60 N +ATOM 3989 CA VAL A 504 -9.589 0.323 -15.313 1.00 93.60 C +ATOM 3990 C VAL A 504 -9.351 1.139 -14.031 1.00 93.60 C +ATOM 3991 CB VAL A 504 -8.409 -0.618 -15.613 1.00 93.60 C +ATOM 3992 O VAL A 504 -8.894 2.280 -14.113 1.00 93.60 O +ATOM 3993 CG1 VAL A 504 -8.724 -1.537 -16.794 1.00 93.60 C +ATOM 3994 CG2 VAL A 504 -7.097 0.121 -15.903 1.00 93.60 C +ATOM 3995 N PRO A 505 -9.531 0.566 -12.823 1.00 94.85 N +ATOM 3996 CA PRO A 505 -9.350 1.300 -11.563 1.00 94.85 C +ATOM 3997 C PRO A 505 -7.992 2.010 -11.421 1.00 94.85 C +ATOM 3998 CB PRO A 505 -9.535 0.243 -10.468 1.00 94.85 C +ATOM 3999 O PRO A 505 -7.901 3.098 -10.853 1.00 94.85 O +ATOM 4000 CG PRO A 505 -10.504 -0.753 -11.100 1.00 94.85 C +ATOM 4001 CD PRO A 505 -10.078 -0.762 -12.566 1.00 94.85 C +ATOM 4002 N ALA A 506 -6.920 1.418 -11.962 1.00 96.64 N +ATOM 4003 CA ALA A 506 -5.592 2.032 -11.962 1.00 96.64 C +ATOM 4004 C ALA A 506 -5.510 3.280 -12.860 1.00 96.64 C +ATOM 4005 CB ALA A 506 -4.564 0.975 -12.385 1.00 96.64 C +ATOM 4006 O ALA A 506 -4.790 4.217 -12.520 1.00 96.64 O +ATOM 4007 N GLU A 507 -6.240 3.298 -13.977 1.00 95.77 N +ATOM 4008 CA GLU A 507 -6.328 4.436 -14.892 1.00 95.77 C +ATOM 4009 C GLU A 507 -7.111 5.577 -14.237 1.00 95.77 C +ATOM 4010 CB GLU A 507 -6.992 3.977 -16.204 1.00 95.77 C +ATOM 4011 O GLU A 507 -6.603 6.695 -14.155 1.00 95.77 O +ATOM 4012 CG GLU A 507 -7.030 5.068 -17.280 1.00 95.77 C +ATOM 4013 CD GLU A 507 -5.665 5.399 -17.890 1.00 95.77 C +ATOM 4014 OE1 GLU A 507 -5.552 6.420 -18.595 1.00 95.77 O +ATOM 4015 OE2 GLU A 507 -4.703 4.617 -17.721 1.00 95.77 O +ATOM 4016 N THR A 508 -8.289 5.283 -13.679 1.00 94.83 N +ATOM 4017 CA THR A 508 -9.126 6.266 -12.974 1.00 94.83 C +ATOM 4018 C THR A 508 -8.378 6.900 -11.802 1.00 94.83 C +ATOM 4019 CB THR A 508 -10.408 5.597 -12.455 1.00 94.83 C +ATOM 4020 O THR A 508 -8.375 8.121 -11.640 1.00 94.83 O +ATOM 4021 CG2 THR A 508 -11.433 6.608 -11.947 1.00 94.83 C +ATOM 4022 OG1 THR A 508 -11.012 4.853 -13.486 1.00 94.83 O +ATOM 4023 N LEU A 509 -7.663 6.090 -11.012 1.00 96.82 N +ATOM 4024 CA LEU A 509 -6.850 6.611 -9.918 1.00 96.82 C +ATOM 4025 C LEU A 509 -5.681 7.466 -10.424 1.00 96.82 C +ATOM 4026 CB LEU A 509 -6.351 5.445 -9.051 1.00 96.82 C +ATOM 4027 O LEU A 509 -5.373 8.491 -9.818 1.00 96.82 O +ATOM 4028 CG LEU A 509 -5.558 5.913 -7.816 1.00 96.82 C +ATOM 4029 CD1 LEU A 509 -6.414 6.707 -6.833 1.00 96.82 C +ATOM 4030 CD2 LEU A 509 -4.997 4.703 -7.081 1.00 96.82 C +ATOM 4031 N TYR A 510 -5.015 7.066 -11.512 1.00 97.51 N +ATOM 4032 CA TYR A 510 -3.930 7.865 -12.080 1.00 97.51 C +ATOM 4033 C TYR A 510 -4.433 9.230 -12.559 1.00 97.51 C +ATOM 4034 CB TYR A 510 -3.228 7.119 -13.220 1.00 97.51 C +ATOM 4035 O TYR A 510 -3.809 10.237 -12.235 1.00 97.51 O +ATOM 4036 CG TYR A 510 -2.053 7.904 -13.770 1.00 97.51 C +ATOM 4037 CD1 TYR A 510 -2.223 8.749 -14.884 1.00 97.51 C +ATOM 4038 CD2 TYR A 510 -0.806 7.844 -13.117 1.00 97.51 C +ATOM 4039 CE1 TYR A 510 -1.140 9.516 -15.356 1.00 97.51 C +ATOM 4040 CE2 TYR A 510 0.283 8.597 -13.597 1.00 97.51 C +ATOM 4041 OH TYR A 510 1.182 10.104 -15.228 1.00 97.51 O +ATOM 4042 CZ TYR A 510 0.117 9.425 -14.729 1.00 97.51 C +ATOM 4043 N GLN A 511 -5.569 9.268 -13.262 1.00 94.72 N +ATOM 4044 CA GLN A 511 -6.205 10.507 -13.719 1.00 94.72 C +ATOM 4045 C GLN A 511 -6.513 11.446 -12.549 1.00 94.72 C +ATOM 4046 CB GLN A 511 -7.504 10.182 -14.468 1.00 94.72 C +ATOM 4047 O GLN A 511 -6.140 12.614 -12.598 1.00 94.72 O +ATOM 4048 CG GLN A 511 -7.275 9.542 -15.845 1.00 94.72 C +ATOM 4049 CD GLN A 511 -8.589 9.117 -16.497 1.00 94.72 C +ATOM 4050 NE2 GLN A 511 -8.584 8.142 -17.377 1.00 94.72 N +ATOM 4051 OE1 GLN A 511 -9.651 9.645 -16.219 1.00 94.72 O +ATOM 4052 N GLY A 512 -7.111 10.927 -11.470 1.00 94.31 N +ATOM 4053 CA GLY A 512 -7.403 11.724 -10.275 1.00 94.31 C +ATOM 4054 C GLY A 512 -6.148 12.221 -9.551 1.00 94.31 C +ATOM 4055 O GLY A 512 -6.132 13.321 -9.008 1.00 94.31 O +ATOM 4056 N LEU A 513 -5.058 11.445 -9.557 1.00 96.62 N +ATOM 4057 CA LEU A 513 -3.804 11.873 -8.932 1.00 96.62 C +ATOM 4058 C LEU A 513 -3.014 12.865 -9.783 1.00 96.62 C +ATOM 4059 CB LEU A 513 -2.915 10.663 -8.624 1.00 96.62 C +ATOM 4060 O LEU A 513 -2.262 13.658 -9.220 1.00 96.62 O +ATOM 4061 CG LEU A 513 -3.409 9.770 -7.482 1.00 96.62 C +ATOM 4062 CD1 LEU A 513 -2.504 8.544 -7.390 1.00 96.62 C +ATOM 4063 CD2 LEU A 513 -3.357 10.463 -6.126 1.00 96.62 C +ATOM 4064 N LEU A 514 -3.131 12.798 -11.111 1.00 95.47 N +ATOM 4065 CA LEU A 514 -2.268 13.505 -12.058 1.00 95.47 C +ATOM 4066 C LEU A 514 -2.102 15.009 -11.753 1.00 95.47 C +ATOM 4067 CB LEU A 514 -2.765 13.220 -13.492 1.00 95.47 C +ATOM 4068 O LEU A 514 -0.947 15.442 -11.709 1.00 95.47 O +ATOM 4069 CG LEU A 514 -1.951 13.889 -14.611 1.00 95.47 C +ATOM 4070 CD1 LEU A 514 -0.512 13.376 -14.647 1.00 95.47 C +ATOM 4071 CD2 LEU A 514 -2.595 13.590 -15.961 1.00 95.47 C +ATOM 4072 N PRO A 515 -3.162 15.794 -11.455 1.00 94.05 N +ATOM 4073 CA PRO A 515 -3.038 17.240 -11.242 1.00 94.05 C +ATOM 4074 C PRO A 515 -2.143 17.629 -10.058 1.00 94.05 C +ATOM 4075 CB PRO A 515 -4.470 17.746 -11.016 1.00 94.05 C +ATOM 4076 O PRO A 515 -1.512 18.684 -10.077 1.00 94.05 O +ATOM 4077 CG PRO A 515 -5.346 16.701 -11.700 1.00 94.05 C +ATOM 4078 CD PRO A 515 -4.573 15.417 -11.437 1.00 94.05 C +ATOM 4079 N SER A 516 -2.085 16.785 -9.023 1.00 96.19 N +ATOM 4080 CA SER A 516 -1.367 17.054 -7.765 1.00 96.19 C +ATOM 4081 C SER A 516 -0.390 15.938 -7.371 1.00 96.19 C +ATOM 4082 CB SER A 516 -2.361 17.372 -6.644 1.00 96.19 C +ATOM 4083 O SER A 516 0.064 15.863 -6.224 1.00 96.19 O +ATOM 4084 OG SER A 516 -2.962 18.629 -6.876 1.00 96.19 O +ATOM 4085 N LEU A 517 -0.021 15.065 -8.317 1.00 97.02 N +ATOM 4086 CA LEU A 517 0.855 13.919 -8.064 1.00 97.02 C +ATOM 4087 C LEU A 517 2.184 14.321 -7.399 1.00 97.02 C +ATOM 4088 CB LEU A 517 1.076 13.108 -9.358 1.00 97.02 C +ATOM 4089 O LEU A 517 2.566 13.658 -6.428 1.00 97.02 O +ATOM 4090 CG LEU A 517 1.771 11.756 -9.106 1.00 97.02 C +ATOM 4091 CD1 LEU A 517 0.832 10.704 -8.520 1.00 97.02 C +ATOM 4092 CD2 LEU A 517 2.302 11.185 -10.411 1.00 97.02 C +ATOM 4093 N PRO A 518 2.889 15.391 -7.832 1.00 97.05 N +ATOM 4094 CA PRO A 518 4.120 15.822 -7.170 1.00 97.05 C +ATOM 4095 C PRO A 518 3.903 16.140 -5.684 1.00 97.05 C +ATOM 4096 CB PRO A 518 4.599 17.063 -7.935 1.00 97.05 C +ATOM 4097 O PRO A 518 4.682 15.710 -4.830 1.00 97.05 O +ATOM 4098 CG PRO A 518 3.901 16.973 -9.289 1.00 97.05 C +ATOM 4099 CD PRO A 518 2.601 16.252 -8.977 1.00 97.05 C +ATOM 4100 N GLN A 519 2.824 16.853 -5.358 1.00 97.61 N +ATOM 4101 CA GLN A 519 2.474 17.265 -4.003 1.00 97.61 C +ATOM 4102 C GLN A 519 2.132 16.051 -3.136 1.00 97.61 C +ATOM 4103 CB GLN A 519 1.300 18.265 -4.012 1.00 97.61 C +ATOM 4104 O GLN A 519 2.627 15.961 -2.010 1.00 97.61 O +ATOM 4105 CG GLN A 519 1.600 19.630 -4.664 1.00 97.61 C +ATOM 4106 CD GLN A 519 1.567 19.648 -6.194 1.00 97.61 C +ATOM 4107 NE2 GLN A 519 1.746 20.787 -6.820 1.00 97.61 N +ATOM 4108 OE1 GLN A 519 1.420 18.646 -6.867 1.00 97.61 O +ATOM 4109 N TYR A 520 1.373 15.087 -3.667 1.00 98.29 N +ATOM 4110 CA TYR A 520 1.064 13.837 -2.970 1.00 98.29 C +ATOM 4111 C TYR A 520 2.328 13.035 -2.649 1.00 98.29 C +ATOM 4112 CB TYR A 520 0.089 12.995 -3.809 1.00 98.29 C +ATOM 4113 O TYR A 520 2.510 12.587 -1.513 1.00 98.29 O +ATOM 4114 CG TYR A 520 -1.265 13.634 -4.068 1.00 98.29 C +ATOM 4115 CD1 TYR A 520 -1.935 14.332 -3.044 1.00 98.29 C +ATOM 4116 CD2 TYR A 520 -1.874 13.515 -5.331 1.00 98.29 C +ATOM 4117 CE1 TYR A 520 -3.172 14.957 -3.287 1.00 98.29 C +ATOM 4118 CE2 TYR A 520 -3.126 14.106 -5.570 1.00 98.29 C +ATOM 4119 OH TYR A 520 -4.990 15.375 -4.811 1.00 98.29 O +ATOM 4120 CZ TYR A 520 -3.779 14.826 -4.552 1.00 98.29 C +ATOM 4121 N MET A 521 3.245 12.900 -3.613 1.00 98.33 N +ATOM 4122 CA MET A 521 4.509 12.190 -3.398 1.00 98.33 C +ATOM 4123 C MET A 521 5.381 12.893 -2.350 1.00 98.33 C +ATOM 4124 CB MET A 521 5.271 12.030 -4.723 1.00 98.33 C +ATOM 4125 O MET A 521 5.904 12.240 -1.446 1.00 98.33 O +ATOM 4126 CG MET A 521 4.578 11.113 -5.741 1.00 98.33 C +ATOM 4127 SD MET A 521 4.104 9.466 -5.144 1.00 98.33 S +ATOM 4128 CE MET A 521 2.328 9.723 -4.847 1.00 98.33 C +ATOM 4129 N ILE A 522 5.504 14.223 -2.416 1.00 97.35 N +ATOM 4130 CA ILE A 522 6.253 15.011 -1.425 1.00 97.35 C +ATOM 4131 C ILE A 522 5.634 14.868 -0.030 1.00 97.35 C +ATOM 4132 CB ILE A 522 6.333 16.493 -1.862 1.00 97.35 C +ATOM 4133 O ILE A 522 6.367 14.692 0.943 1.00 97.35 O +ATOM 4134 CG1 ILE A 522 7.261 16.636 -3.089 1.00 97.35 C +ATOM 4135 CG2 ILE A 522 6.849 17.396 -0.720 1.00 97.35 C +ATOM 4136 CD1 ILE A 522 7.120 17.978 -3.819 1.00 97.35 C +ATOM 4137 N ALA A 523 4.307 14.936 0.086 1.00 97.31 N +ATOM 4138 CA ALA A 523 3.612 14.841 1.364 1.00 97.31 C +ATOM 4139 C ALA A 523 3.827 13.470 2.029 1.00 97.31 C +ATOM 4140 CB ALA A 523 2.136 15.175 1.133 1.00 97.31 C +ATOM 4141 O ALA A 523 4.255 13.412 3.184 1.00 97.31 O +ATOM 4142 N LEU A 524 3.667 12.371 1.279 1.00 98.28 N +ATOM 4143 CA LEU A 524 3.968 11.024 1.776 1.00 98.28 C +ATOM 4144 C LEU A 524 5.424 10.897 2.253 1.00 98.28 C +ATOM 4145 CB LEU A 524 3.684 9.982 0.679 1.00 98.28 C +ATOM 4146 O LEU A 524 5.682 10.346 3.322 1.00 98.28 O +ATOM 4147 CG LEU A 524 2.200 9.702 0.370 1.00 98.28 C +ATOM 4148 CD1 LEU A 524 2.145 8.642 -0.733 1.00 98.28 C +ATOM 4149 CD2 LEU A 524 1.434 9.151 1.574 1.00 98.28 C +ATOM 4150 N LEU A 525 6.392 11.431 1.502 1.00 97.14 N +ATOM 4151 CA LEU A 525 7.807 11.355 1.883 1.00 97.14 C +ATOM 4152 C LEU A 525 8.153 12.241 3.090 1.00 97.14 C +ATOM 4153 CB LEU A 525 8.690 11.697 0.676 1.00 97.14 C +ATOM 4154 O LEU A 525 8.992 11.848 3.902 1.00 97.14 O +ATOM 4155 CG LEU A 525 8.597 10.693 -0.487 1.00 97.14 C +ATOM 4156 CD1 LEU A 525 9.391 11.257 -1.658 1.00 97.14 C +ATOM 4157 CD2 LEU A 525 9.147 9.303 -0.168 1.00 97.14 C +ATOM 4158 N LYS A 526 7.502 13.401 3.251 1.00 95.15 N +ATOM 4159 CA LYS A 526 7.645 14.246 4.449 1.00 95.15 C +ATOM 4160 C LYS A 526 7.172 13.509 5.700 1.00 95.15 C +ATOM 4161 CB LYS A 526 6.866 15.561 4.287 1.00 95.15 C +ATOM 4162 O LYS A 526 7.897 13.492 6.694 1.00 95.15 O +ATOM 4163 CG LYS A 526 7.603 16.603 3.433 1.00 95.15 C +ATOM 4164 CD LYS A 526 6.742 17.869 3.324 1.00 95.15 C +ATOM 4165 CE LYS A 526 7.473 18.992 2.580 1.00 95.15 C +ATOM 4166 NZ LYS A 526 6.638 20.222 2.526 1.00 95.15 N +ATOM 4167 N ILE A 527 6.008 12.859 5.640 1.00 95.95 N +ATOM 4168 CA ILE A 527 5.484 12.066 6.762 1.00 95.95 C +ATOM 4169 C ILE A 527 6.389 10.864 7.041 1.00 95.95 C +ATOM 4170 CB ILE A 527 4.018 11.651 6.523 1.00 95.95 C +ATOM 4171 O ILE A 527 6.731 10.611 8.195 1.00 95.95 O +ATOM 4172 CG1 ILE A 527 3.101 12.880 6.371 1.00 95.95 C +ATOM 4173 CG2 ILE A 527 3.534 10.822 7.723 1.00 95.95 C +ATOM 4174 CD1 ILE A 527 1.742 12.536 5.756 1.00 95.95 C +ATOM 4175 N LEU A 528 6.859 10.172 5.998 1.00 95.95 N +ATOM 4176 CA LEU A 528 7.806 9.065 6.143 1.00 95.95 C +ATOM 4177 C LEU A 528 9.110 9.503 6.830 1.00 95.95 C +ATOM 4178 CB LEU A 528 8.079 8.472 4.751 1.00 95.95 C +ATOM 4179 O LEU A 528 9.658 8.755 7.637 1.00 95.95 O +ATOM 4180 CG LEU A 528 9.018 7.254 4.740 1.00 95.95 C +ATOM 4181 CD1 LEU A 528 8.437 6.075 5.514 1.00 95.95 C +ATOM 4182 CD2 LEU A 528 9.262 6.793 3.302 1.00 95.95 C +ATOM 4183 N LEU A 529 9.606 10.709 6.535 1.00 94.51 N +ATOM 4184 CA LEU A 529 10.780 11.277 7.197 1.00 94.51 C +ATOM 4185 C LEU A 529 10.520 11.567 8.681 1.00 94.51 C +ATOM 4186 CB LEU A 529 11.243 12.526 6.425 1.00 94.51 C +ATOM 4187 O LEU A 529 11.365 11.213 9.500 1.00 94.51 O +ATOM 4188 CG LEU A 529 12.420 13.281 7.072 1.00 94.51 C +ATOM 4189 CD1 LEU A 529 13.711 12.460 7.188 1.00 94.51 C +ATOM 4190 CD2 LEU A 529 12.744 14.527 6.247 1.00 94.51 C +ATOM 4191 N ALA A 530 9.372 12.153 9.029 1.00 93.52 N +ATOM 4192 CA ALA A 530 8.998 12.427 10.421 1.00 93.52 C +ATOM 4193 C ALA A 530 8.786 11.136 11.239 1.00 93.52 C +ATOM 4194 CB ALA A 530 7.738 13.300 10.408 1.00 93.52 C +ATOM 4195 O ALA A 530 9.121 11.068 12.423 1.00 93.52 O +ATOM 4196 N ALA A 531 8.277 10.080 10.597 1.00 94.54 N +ATOM 4197 CA ALA A 531 8.091 8.768 11.212 1.00 94.54 C +ATOM 4198 C ALA A 531 9.375 7.925 11.248 1.00 94.54 C +ATOM 4199 CB ALA A 531 6.955 8.054 10.477 1.00 94.54 C +ATOM 4200 O ALA A 531 9.418 6.890 11.914 1.00 94.54 O +ATOM 4201 N ALA A 532 10.440 8.344 10.557 1.00 91.23 N +ATOM 4202 CA ALA A 532 11.675 7.582 10.535 1.00 91.23 C +ATOM 4203 C ALA A 532 12.289 7.510 11.950 1.00 91.23 C +ATOM 4204 CB ALA A 532 12.653 8.171 9.511 1.00 91.23 C +ATOM 4205 O ALA A 532 12.436 8.537 12.616 1.00 91.23 O +ATOM 4206 N PRO A 533 12.755 6.333 12.399 1.00 85.03 N +ATOM 4207 CA PRO A 533 13.361 6.149 13.726 1.00 85.03 C +ATOM 4208 C PRO A 533 14.637 6.979 13.949 1.00 85.03 C +ATOM 4209 CB PRO A 533 13.647 4.646 13.825 1.00 85.03 C +ATOM 4210 O PRO A 533 15.042 7.217 15.082 1.00 85.03 O +ATOM 4211 CG PRO A 533 13.718 4.205 12.366 1.00 85.03 C +ATOM 4212 CD PRO A 533 12.694 5.077 11.679 1.00 85.03 C +ATOM 4213 N THR A 534 15.267 7.454 12.871 1.00 79.75 N +ATOM 4214 CA THR A 534 16.435 8.346 12.929 1.00 79.75 C +ATOM 4215 C THR A 534 16.070 9.830 13.022 1.00 79.75 C +ATOM 4216 CB THR A 534 17.381 8.116 11.740 1.00 79.75 C +ATOM 4217 O THR A 534 16.978 10.666 13.100 1.00 79.75 O +ATOM 4218 CG2 THR A 534 17.900 6.682 11.667 1.00 79.75 C +ATOM 4219 OG1 THR A 534 16.743 8.380 10.508 1.00 79.75 O +ATOM 4220 N SER A 535 14.779 10.186 12.981 1.00 80.10 N +ATOM 4221 CA SER A 535 14.362 11.584 13.069 1.00 80.10 C +ATOM 4222 C SER A 535 14.524 12.131 14.484 1.00 80.10 C +ATOM 4223 CB SER A 535 12.944 11.852 12.553 1.00 80.10 C +ATOM 4224 O SER A 535 14.237 11.458 15.476 1.00 80.10 O +ATOM 4225 OG SER A 535 13.007 13.211 12.172 1.00 80.10 O +ATOM 4226 N LYS A 536 15.018 13.368 14.581 1.00 68.84 N +ATOM 4227 CA LYS A 536 15.148 14.094 15.848 1.00 68.84 C +ATOM 4228 C LYS A 536 13.968 15.054 15.965 1.00 68.84 C +ATOM 4229 CB LYS A 536 16.492 14.843 15.913 1.00 68.84 C +ATOM 4230 O LYS A 536 13.735 15.825 15.044 1.00 68.84 O +ATOM 4231 CG LYS A 536 17.712 13.907 15.954 1.00 68.84 C +ATOM 4232 CD LYS A 536 19.009 14.714 16.118 1.00 68.84 C +ATOM 4233 CE LYS A 536 20.223 13.778 16.163 1.00 68.84 C +ATOM 4234 NZ LYS A 536 21.488 14.531 16.359 1.00 68.84 N +ATOM 4235 N ALA A 537 13.334 15.120 17.136 1.00 59.66 N +ATOM 4236 CA ALA A 537 12.150 15.959 17.375 1.00 59.66 C +ATOM 4237 C ALA A 537 12.315 17.452 17.004 1.00 59.66 C +ATOM 4238 CB ALA A 537 11.779 15.815 18.858 1.00 59.66 C +ATOM 4239 O ALA A 537 11.339 18.126 16.710 1.00 59.66 O +ATOM 4240 N LYS A 538 13.546 17.991 16.992 1.00 50.91 N +ATOM 4241 CA LYS A 538 13.822 19.390 16.603 1.00 50.91 C +ATOM 4242 C LYS A 538 13.857 19.637 15.087 1.00 50.91 C +ATOM 4243 CB LYS A 538 15.119 19.894 17.259 1.00 50.91 C +ATOM 4244 O LYS A 538 13.967 20.787 14.682 1.00 50.91 O +ATOM 4245 CG LYS A 538 14.969 20.097 18.773 1.00 50.91 C +ATOM 4246 CD LYS A 538 16.198 20.813 19.353 1.00 50.91 C +ATOM 4247 CE LYS A 538 15.993 21.058 20.853 1.00 50.91 C +ATOM 4248 NZ LYS A 538 17.085 21.876 21.440 1.00 50.91 N +ATOM 4249 N THR A 539 13.841 18.593 14.259 1.00 50.27 N +ATOM 4250 CA THR A 539 13.946 18.714 12.793 1.00 50.27 C +ATOM 4251 C THR A 539 12.638 18.440 12.059 1.00 50.27 C +ATOM 4252 CB THR A 539 15.075 17.839 12.220 1.00 50.27 C +ATOM 4253 O THR A 539 12.600 18.575 10.838 1.00 50.27 O +ATOM 4254 CG2 THR A 539 16.444 18.321 12.704 1.00 50.27 C +ATOM 4255 OG1 THR A 539 14.993 16.479 12.596 1.00 50.27 O +ATOM 4256 N ASP A 540 11.584 18.056 12.776 1.00 60.19 N +ATOM 4257 CA ASP A 540 10.318 17.668 12.166 1.00 60.19 C +ATOM 4258 C ASP A 540 9.467 18.916 11.903 1.00 60.19 C +ATOM 4259 CB ASP A 540 9.619 16.611 13.040 1.00 60.19 C +ATOM 4260 O ASP A 540 9.014 19.589 12.824 1.00 60.19 O +ATOM 4261 CG ASP A 540 10.450 15.325 13.171 1.00 60.19 C +ATOM 4262 OD1 ASP A 540 11.070 14.916 12.161 1.00 60.19 O +ATOM 4263 OD2 ASP A 540 10.521 14.754 14.282 1.00 60.19 O +ATOM 4264 N SER A 541 9.258 19.246 10.627 1.00 72.26 N +ATOM 4265 CA SER A 541 8.382 20.353 10.215 1.00 72.26 C +ATOM 4266 C SER A 541 6.890 20.039 10.371 1.00 72.26 C +ATOM 4267 CB SER A 541 8.688 20.754 8.770 1.00 72.26 C +ATOM 4268 O SER A 541 6.058 20.912 10.141 1.00 72.26 O +ATOM 4269 OG SER A 541 8.609 19.641 7.892 1.00 72.26 O +ATOM 4270 N ILE A 542 6.550 18.799 10.737 1.00 87.62 N +ATOM 4271 CA ILE A 542 5.183 18.296 10.876 1.00 87.62 C +ATOM 4272 C ILE A 542 5.057 17.452 12.149 1.00 87.62 C +ATOM 4273 CB ILE A 542 4.745 17.506 9.619 1.00 87.62 C +ATOM 4274 O ILE A 542 5.905 16.606 12.432 1.00 87.62 O +ATOM 4275 CG1 ILE A 542 5.738 16.381 9.247 1.00 87.62 C +ATOM 4276 CG2 ILE A 542 4.556 18.469 8.432 1.00 87.62 C +ATOM 4277 CD1 ILE A 542 5.225 15.434 8.165 1.00 87.62 C +ATOM 4278 N ASN A 543 3.983 17.662 12.912 1.00 88.74 N +ATOM 4279 CA ASN A 543 3.702 16.893 14.122 1.00 88.74 C +ATOM 4280 C ASN A 543 2.791 15.701 13.805 1.00 88.74 C +ATOM 4281 CB ASN A 543 3.097 17.808 15.201 1.00 88.74 C +ATOM 4282 O ASN A 543 1.573 15.835 13.782 1.00 88.74 O +ATOM 4283 CG ASN A 543 2.805 17.039 16.482 1.00 88.74 C +ATOM 4284 ND2 ASN A 543 2.099 17.639 17.410 1.00 88.74 N +ATOM 4285 OD1 ASN A 543 3.212 15.900 16.667 1.00 88.74 O +ATOM 4286 N ILE A 544 3.388 14.530 13.593 1.00 92.92 N +ATOM 4287 CA ILE A 544 2.659 13.286 13.295 1.00 92.92 C +ATOM 4288 C ILE A 544 2.076 12.595 14.537 1.00 92.92 C +ATOM 4289 CB ILE A 544 3.545 12.312 12.484 1.00 92.92 C +ATOM 4290 O ILE A 544 1.584 11.487 14.411 1.00 92.92 O +ATOM 4291 CG1 ILE A 544 4.777 11.863 13.303 1.00 92.92 C +ATOM 4292 CG2 ILE A 544 3.957 12.959 11.148 1.00 92.92 C +ATOM 4293 CD1 ILE A 544 5.492 10.650 12.708 1.00 92.92 C +ATOM 4294 N LEU A 545 2.190 13.184 15.733 1.00 92.22 N +ATOM 4295 CA LEU A 545 1.801 12.542 16.997 1.00 92.22 C +ATOM 4296 C LEU A 545 0.480 13.079 17.572 1.00 92.22 C +ATOM 4297 CB LEU A 545 2.958 12.651 18.011 1.00 92.22 C +ATOM 4298 O LEU A 545 0.093 12.700 18.676 1.00 92.22 O +ATOM 4299 CG LEU A 545 4.299 12.062 17.539 1.00 92.22 C +ATOM 4300 CD1 LEU A 545 5.352 12.240 18.636 1.00 92.22 C +ATOM 4301 CD2 LEU A 545 4.202 10.571 17.204 1.00 92.22 C +ATOM 4302 N ALA A 546 -0.213 13.959 16.846 1.00 89.56 N +ATOM 4303 CA ALA A 546 -1.443 14.596 17.315 1.00 89.56 C +ATOM 4304 C ALA A 546 -2.524 13.584 17.748 1.00 89.56 C +ATOM 4305 CB ALA A 546 -1.951 15.515 16.197 1.00 89.56 C +ATOM 4306 O ALA A 546 -3.249 13.844 18.697 1.00 89.56 O +ATOM 4307 N ASP A 547 -2.608 12.411 17.118 1.00 89.16 N +ATOM 4308 CA ASP A 547 -3.615 11.372 17.384 1.00 89.16 C +ATOM 4309 C ASP A 547 -3.142 10.230 18.304 1.00 89.16 C +ATOM 4310 CB ASP A 547 -4.188 10.866 16.053 1.00 89.16 C +ATOM 4311 O ASP A 547 -3.815 9.204 18.430 1.00 89.16 O +ATOM 4312 CG ASP A 547 -3.161 10.178 15.148 1.00 89.16 C +ATOM 4313 OD1 ASP A 547 -2.018 10.679 15.076 1.00 89.16 O +ATOM 4314 OD2 ASP A 547 -3.530 9.185 14.476 1.00 89.16 O +ATOM 4315 N VAL A 548 -2.002 10.399 18.979 1.00 93.36 N +ATOM 4316 CA VAL A 548 -1.554 9.501 20.063 1.00 93.36 C +ATOM 4317 C VAL A 548 -1.396 10.228 21.401 1.00 93.36 C +ATOM 4318 CB VAL A 548 -0.288 8.727 19.640 1.00 93.36 C +ATOM 4319 O VAL A 548 -1.534 9.609 22.459 1.00 93.36 O +ATOM 4320 CG1 VAL A 548 0.943 9.612 19.422 1.00 93.36 C +ATOM 4321 CG2 VAL A 548 0.088 7.627 20.634 1.00 93.36 C +ATOM 4322 N LEU A 549 -1.141 11.540 21.373 1.00 93.11 N +ATOM 4323 CA LEU A 549 -0.919 12.330 22.581 1.00 93.11 C +ATOM 4324 C LEU A 549 -2.219 12.527 23.383 1.00 93.11 C +ATOM 4325 CB LEU A 549 -0.289 13.684 22.218 1.00 93.11 C +ATOM 4326 O LEU A 549 -3.209 12.983 22.803 1.00 93.11 O +ATOM 4327 CG LEU A 549 1.152 13.590 21.686 1.00 93.11 C +ATOM 4328 CD1 LEU A 549 1.619 14.974 21.235 1.00 93.11 C +ATOM 4329 CD2 LEU A 549 2.140 13.055 22.726 1.00 93.11 C +ATOM 4330 N PRO A 550 -2.219 12.223 24.697 1.00 92.31 N +ATOM 4331 CA PRO A 550 -3.357 12.472 25.578 1.00 92.31 C +ATOM 4332 C PRO A 550 -3.594 13.971 25.794 1.00 92.31 C +ATOM 4333 CB PRO A 550 -3.029 11.750 26.887 1.00 92.31 C +ATOM 4334 O PRO A 550 -2.694 14.788 25.600 1.00 92.31 O +ATOM 4335 CG PRO A 550 -1.505 11.819 26.941 1.00 92.31 C +ATOM 4336 CD PRO A 550 -1.107 11.683 25.475 1.00 92.31 C +ATOM 4337 N GLU A 551 -4.809 14.319 26.220 1.00 87.09 N +ATOM 4338 CA GLU A 551 -5.157 15.691 26.612 1.00 87.09 C +ATOM 4339 C GLU A 551 -4.420 16.104 27.896 1.00 87.09 C +ATOM 4340 CB GLU A 551 -6.684 15.779 26.759 1.00 87.09 C +ATOM 4341 O GLU A 551 -3.819 17.176 27.960 1.00 87.09 O +ATOM 4342 CG GLU A 551 -7.180 17.216 26.976 1.00 87.09 C +ATOM 4343 CD GLU A 551 -8.709 17.350 26.865 1.00 87.09 C +ATOM 4344 OE1 GLU A 551 -9.165 18.507 26.704 1.00 87.09 O +ATOM 4345 OE2 GLU A 551 -9.407 16.310 26.885 1.00 87.09 O +ATOM 4346 N GLU A 552 -4.379 15.206 28.883 1.00 87.56 N +ATOM 4347 CA GLU A 552 -3.583 15.369 30.098 1.00 87.56 C +ATOM 4348 C GLU A 552 -2.258 14.609 29.994 1.00 87.56 C +ATOM 4349 CB GLU A 552 -4.370 14.933 31.338 1.00 87.56 C +ATOM 4350 O GLU A 552 -2.214 13.421 29.664 1.00 87.56 O +ATOM 4351 CG GLU A 552 -5.590 15.833 31.592 1.00 87.56 C +ATOM 4352 CD GLU A 552 -6.282 15.537 32.933 1.00 87.56 C +ATOM 4353 OE1 GLU A 552 -7.163 16.341 33.309 1.00 87.56 O +ATOM 4354 OE2 GLU A 552 -5.912 14.537 33.591 1.00 87.56 O +ATOM 4355 N MET A 553 -1.153 15.298 30.289 1.00 85.48 N +ATOM 4356 CA MET A 553 0.178 14.697 30.230 1.00 85.48 C +ATOM 4357 C MET A 553 0.348 13.620 31.311 1.00 85.48 C +ATOM 4358 CB MET A 553 1.275 15.767 30.338 1.00 85.48 C +ATOM 4359 O MET A 553 -0.127 13.794 32.435 1.00 85.48 O +ATOM 4360 CG MET A 553 1.336 16.622 29.070 1.00 85.48 C +ATOM 4361 SD MET A 553 1.900 15.734 27.588 1.00 85.48 S +ATOM 4362 CE MET A 553 0.871 16.558 26.342 1.00 85.48 C +ATOM 4363 N PRO A 554 1.060 12.520 31.004 1.00 87.95 N +ATOM 4364 CA PRO A 554 1.250 11.429 31.948 1.00 87.95 C +ATOM 4365 C PRO A 554 1.979 11.914 33.206 1.00 87.95 C +ATOM 4366 CB PRO A 554 2.027 10.359 31.177 1.00 87.95 C +ATOM 4367 O PRO A 554 3.045 12.525 33.129 1.00 87.95 O +ATOM 4368 CG PRO A 554 2.749 11.135 30.080 1.00 87.95 C +ATOM 4369 CD PRO A 554 1.772 12.262 29.762 1.00 87.95 C +ATOM 4370 N THR A 555 1.411 11.618 34.375 1.00 91.45 N +ATOM 4371 CA THR A 555 1.952 12.043 35.679 1.00 91.45 C +ATOM 4372 C THR A 555 2.837 10.978 36.317 1.00 91.45 C +ATOM 4373 CB THR A 555 0.818 12.406 36.646 1.00 91.45 C +ATOM 4374 O THR A 555 3.664 11.281 37.176 1.00 91.45 O +ATOM 4375 CG2 THR A 555 0.022 13.619 36.170 1.00 91.45 C +ATOM 4376 OG1 THR A 555 -0.082 11.328 36.761 1.00 91.45 O +ATOM 4377 N THR A 556 2.695 9.723 35.884 1.00 93.43 N +ATOM 4378 CA THR A 556 3.465 8.588 36.403 1.00 93.43 C +ATOM 4379 C THR A 556 4.494 8.087 35.393 1.00 93.43 C +ATOM 4380 CB THR A 556 2.557 7.442 36.869 1.00 93.43 C +ATOM 4381 O THR A 556 4.339 8.224 34.173 1.00 93.43 O +ATOM 4382 CG2 THR A 556 1.495 7.883 37.875 1.00 93.43 C +ATOM 4383 OG1 THR A 556 1.890 6.882 35.771 1.00 93.43 O +ATOM 4384 N VAL A 557 5.549 7.444 35.906 1.00 91.23 N +ATOM 4385 CA VAL A 557 6.573 6.785 35.078 1.00 91.23 C +ATOM 4386 C VAL A 557 5.938 5.709 34.197 1.00 91.23 C +ATOM 4387 CB VAL A 557 7.691 6.178 35.951 1.00 91.23 C +ATOM 4388 O VAL A 557 6.215 5.665 33.004 1.00 91.23 O +ATOM 4389 CG1 VAL A 557 8.755 5.462 35.112 1.00 91.23 C +ATOM 4390 CG2 VAL A 557 8.395 7.268 36.772 1.00 91.23 C +ATOM 4391 N LEU A 558 5.025 4.905 34.751 1.00 91.74 N +ATOM 4392 CA LEU A 558 4.338 3.841 34.018 1.00 91.74 C +ATOM 4393 C LEU A 558 3.514 4.385 32.842 1.00 91.74 C +ATOM 4394 CB LEU A 558 3.448 3.067 35.006 1.00 91.74 C +ATOM 4395 O LEU A 558 3.629 3.883 31.725 1.00 91.74 O +ATOM 4396 CG LEU A 558 2.748 1.849 34.375 1.00 91.74 C +ATOM 4397 CD1 LEU A 558 3.742 0.726 34.091 1.00 91.74 C +ATOM 4398 CD2 LEU A 558 1.678 1.326 35.322 1.00 91.74 C +ATOM 4399 N GLN A 559 2.723 5.442 33.063 1.00 91.75 N +ATOM 4400 CA GLN A 559 1.966 6.086 31.984 1.00 91.75 C +ATOM 4401 C GLN A 559 2.896 6.676 30.917 1.00 91.75 C +ATOM 4402 CB GLN A 559 1.090 7.203 32.555 1.00 91.75 C +ATOM 4403 O GLN A 559 2.615 6.562 29.725 1.00 91.75 O +ATOM 4404 CG GLN A 559 -0.133 6.710 33.343 1.00 91.75 C +ATOM 4405 CD GLN A 559 -0.817 7.857 34.085 1.00 91.75 C +ATOM 4406 NE2 GLN A 559 -2.003 7.657 34.609 1.00 91.75 N +ATOM 4407 OE1 GLN A 559 -0.266 8.936 34.250 1.00 91.75 O +ATOM 4408 N SER A 560 4.025 7.255 31.332 1.00 93.69 N +ATOM 4409 CA SER A 560 5.031 7.796 30.411 1.00 93.69 C +ATOM 4410 C SER A 560 5.694 6.697 29.574 1.00 93.69 C +ATOM 4411 CB SER A 560 6.099 8.574 31.183 1.00 93.69 C +ATOM 4412 O SER A 560 5.887 6.873 28.372 1.00 93.69 O +ATOM 4413 OG SER A 560 5.525 9.647 31.901 1.00 93.69 O +ATOM 4414 N MET A 561 5.996 5.540 30.175 1.00 93.32 N +ATOM 4415 CA MET A 561 6.519 4.365 29.468 1.00 93.32 C +ATOM 4416 C MET A 561 5.498 3.820 28.464 1.00 93.32 C +ATOM 4417 CB MET A 561 6.917 3.265 30.465 1.00 93.32 C +ATOM 4418 O MET A 561 5.846 3.627 27.299 1.00 93.32 O +ATOM 4419 CG MET A 561 8.179 3.616 31.257 1.00 93.32 C +ATOM 4420 SD MET A 561 8.599 2.406 32.541 1.00 93.32 S +ATOM 4421 CE MET A 561 9.278 1.051 31.537 1.00 93.32 C +ATOM 4422 N LYS A 562 4.232 3.651 28.877 1.00 93.96 N +ATOM 4423 CA LYS A 562 3.130 3.237 27.990 1.00 93.96 C +ATOM 4424 C LYS A 562 3.010 4.174 26.784 1.00 93.96 C +ATOM 4425 CB LYS A 562 1.815 3.159 28.794 1.00 93.96 C +ATOM 4426 O LYS A 562 2.945 3.701 25.651 1.00 93.96 O +ATOM 4427 CG LYS A 562 0.608 2.807 27.904 1.00 93.96 C +ATOM 4428 CD LYS A 562 -0.735 2.808 28.654 1.00 93.96 C +ATOM 4429 CE LYS A 562 -1.848 2.742 27.596 1.00 93.96 C +ATOM 4430 NZ LYS A 562 -3.228 2.764 28.149 1.00 93.96 N +ATOM 4431 N LEU A 563 3.022 5.489 27.014 1.00 94.24 N +ATOM 4432 CA LEU A 563 2.954 6.481 25.939 1.00 94.24 C +ATOM 4433 C LEU A 563 4.176 6.403 25.013 1.00 94.24 C +ATOM 4434 CB LEU A 563 2.790 7.884 26.553 1.00 94.24 C +ATOM 4435 O LEU A 563 4.025 6.483 23.799 1.00 94.24 O +ATOM 4436 CG LEU A 563 2.658 9.012 25.508 1.00 94.24 C +ATOM 4437 CD1 LEU A 563 1.428 8.840 24.615 1.00 94.24 C +ATOM 4438 CD2 LEU A 563 2.555 10.361 26.218 1.00 94.24 C +ATOM 4439 N GLY A 564 5.380 6.207 25.557 1.00 93.27 N +ATOM 4440 CA GLY A 564 6.599 6.045 24.758 1.00 93.27 C +ATOM 4441 C GLY A 564 6.545 4.833 23.821 1.00 93.27 C +ATOM 4442 O GLY A 564 6.922 4.941 22.652 1.00 93.27 O +ATOM 4443 N VAL A 565 6.027 3.703 24.312 1.00 93.99 N +ATOM 4444 CA VAL A 565 5.784 2.497 23.504 1.00 93.99 C +ATOM 4445 C VAL A 565 4.784 2.787 22.384 1.00 93.99 C +ATOM 4446 CB VAL A 565 5.308 1.332 24.399 1.00 93.99 C +ATOM 4447 O VAL A 565 5.060 2.469 21.225 1.00 93.99 O +ATOM 4448 CG1 VAL A 565 4.825 0.132 23.580 1.00 93.99 C +ATOM 4449 CG2 VAL A 565 6.450 0.847 25.302 1.00 93.99 C +ATOM 4450 N ASP A 566 3.662 3.437 22.699 1.00 94.66 N +ATOM 4451 CA ASP A 566 2.623 3.746 21.710 1.00 94.66 C +ATOM 4452 C ASP A 566 3.101 4.753 20.655 1.00 94.66 C +ATOM 4453 CB ASP A 566 1.363 4.267 22.416 1.00 94.66 C +ATOM 4454 O ASP A 566 2.849 4.578 19.470 1.00 94.66 O +ATOM 4455 CG ASP A 566 0.077 4.064 21.598 1.00 94.66 C +ATOM 4456 OD1 ASP A 566 0.072 3.278 20.621 1.00 94.66 O +ATOM 4457 OD2 ASP A 566 -0.945 4.659 22.000 1.00 94.66 O +ATOM 4458 N VAL A 567 3.882 5.768 21.041 1.00 94.62 N +ATOM 4459 CA VAL A 567 4.484 6.733 20.103 1.00 94.62 C +ATOM 4460 C VAL A 567 5.417 6.039 19.109 1.00 94.62 C +ATOM 4461 CB VAL A 567 5.231 7.839 20.875 1.00 94.62 C +ATOM 4462 O VAL A 567 5.407 6.363 17.919 1.00 94.62 O +ATOM 4463 CG1 VAL A 567 6.194 8.657 19.998 1.00 94.62 C +ATOM 4464 CG2 VAL A 567 4.231 8.824 21.494 1.00 94.62 C +ATOM 4465 N ASN A 568 6.227 5.081 19.563 1.00 94.84 N +ATOM 4466 CA ASN A 568 7.085 4.323 18.655 1.00 94.84 C +ATOM 4467 C ASN A 568 6.253 3.426 17.736 1.00 94.84 C +ATOM 4468 CB ASN A 568 8.107 3.517 19.457 1.00 94.84 C +ATOM 4469 O ASN A 568 6.449 3.462 16.523 1.00 94.84 O +ATOM 4470 CG ASN A 568 9.181 4.376 20.089 1.00 94.84 C +ATOM 4471 ND2 ASN A 568 9.694 3.940 21.213 1.00 94.84 N +ATOM 4472 OD1 ASN A 568 9.602 5.402 19.568 1.00 94.84 O +ATOM 4473 N ARG A 569 5.279 2.698 18.290 1.00 95.38 N +ATOM 4474 CA ARG A 569 4.331 1.876 17.526 1.00 95.38 C +ATOM 4475 C ARG A 569 3.612 2.689 16.453 1.00 95.38 C +ATOM 4476 CB ARG A 569 3.324 1.291 18.520 1.00 95.38 C +ATOM 4477 O ARG A 569 3.538 2.276 15.301 1.00 95.38 O +ATOM 4478 CG ARG A 569 2.388 0.269 17.872 1.00 95.38 C +ATOM 4479 CD ARG A 569 1.462 -0.287 18.954 1.00 95.38 C +ATOM 4480 NE ARG A 569 0.382 -1.080 18.367 1.00 95.38 N +ATOM 4481 NH1 ARG A 569 -1.228 0.592 18.275 1.00 95.38 N +ATOM 4482 NH2 ARG A 569 -1.666 -1.440 17.562 1.00 95.38 N +ATOM 4483 CZ ARG A 569 -0.819 -0.633 18.074 1.00 95.38 C +ATOM 4484 N HIS A 570 3.153 3.882 16.808 1.00 96.57 N +ATOM 4485 CA HIS A 570 2.488 4.820 15.918 1.00 96.57 C +ATOM 4486 C HIS A 570 3.358 5.162 14.698 1.00 96.57 C +ATOM 4487 CB HIS A 570 2.143 6.062 16.750 1.00 96.57 C +ATOM 4488 O HIS A 570 2.904 5.079 13.555 1.00 96.57 O +ATOM 4489 CG HIS A 570 1.344 7.056 15.982 1.00 96.57 C +ATOM 4490 CD2 HIS A 570 1.809 7.911 15.024 1.00 96.57 C +ATOM 4491 ND1 HIS A 570 -0.014 7.219 16.069 1.00 96.57 N +ATOM 4492 CE1 HIS A 570 -0.361 8.139 15.164 1.00 96.57 C +ATOM 4493 NE2 HIS A 570 0.712 8.564 14.486 1.00 96.57 N +ATOM 4494 N LYS A 571 4.641 5.472 14.923 1.00 96.02 N +ATOM 4495 CA LYS A 571 5.604 5.719 13.840 1.00 96.02 C +ATOM 4496 C LYS A 571 5.793 4.492 12.948 1.00 96.02 C +ATOM 4497 CB LYS A 571 6.949 6.164 14.426 1.00 96.02 C +ATOM 4498 O LYS A 571 5.811 4.631 11.728 1.00 96.02 O +ATOM 4499 CG LYS A 571 6.875 7.564 15.041 1.00 96.02 C +ATOM 4500 CD LYS A 571 8.234 7.950 15.631 1.00 96.02 C +ATOM 4501 CE LYS A 571 8.135 9.344 16.251 1.00 96.02 C +ATOM 4502 NZ LYS A 571 9.460 9.819 16.706 1.00 96.02 N +ATOM 4503 N GLU A 572 5.901 3.296 13.526 1.00 96.53 N +ATOM 4504 CA GLU A 572 6.030 2.043 12.766 1.00 96.53 C +ATOM 4505 C GLU A 572 4.834 1.799 11.839 1.00 96.53 C +ATOM 4506 CB GLU A 572 6.162 0.842 13.712 1.00 96.53 C +ATOM 4507 O GLU A 572 5.023 1.450 10.673 1.00 96.53 O +ATOM 4508 CG GLU A 572 7.416 0.881 14.591 1.00 96.53 C +ATOM 4509 CD GLU A 572 7.454 -0.267 15.611 1.00 96.53 C +ATOM 4510 OE1 GLU A 572 8.550 -0.461 16.188 1.00 96.53 O +ATOM 4511 OE2 GLU A 572 6.433 -0.974 15.820 1.00 96.53 O +ATOM 4512 N VAL A 573 3.612 2.028 12.331 1.00 97.85 N +ATOM 4513 CA VAL A 573 2.372 1.878 11.553 1.00 97.85 C +ATOM 4514 C VAL A 573 2.328 2.868 10.386 1.00 97.85 C +ATOM 4515 CB VAL A 573 1.140 2.034 12.466 1.00 97.85 C +ATOM 4516 O VAL A 573 2.011 2.481 9.260 1.00 97.85 O +ATOM 4517 CG1 VAL A 573 -0.166 1.966 11.671 1.00 97.85 C +ATOM 4518 CG2 VAL A 573 1.066 0.904 13.500 1.00 97.85 C +ATOM 4519 N ILE A 574 2.727 4.125 10.608 1.00 97.86 N +ATOM 4520 CA ILE A 574 2.827 5.132 9.539 1.00 97.86 C +ATOM 4521 C ILE A 574 3.822 4.694 8.454 1.00 97.86 C +ATOM 4522 CB ILE A 574 3.189 6.511 10.140 1.00 97.86 C +ATOM 4523 O ILE A 574 3.515 4.765 7.261 1.00 97.86 O +ATOM 4524 CG1 ILE A 574 1.942 7.100 10.835 1.00 97.86 C +ATOM 4525 CG2 ILE A 574 3.716 7.480 9.066 1.00 97.86 C +ATOM 4526 CD1 ILE A 574 2.166 8.457 11.511 1.00 97.86 C +ATOM 4527 N VAL A 575 5.010 4.220 8.846 1.00 98.04 N +ATOM 4528 CA VAL A 575 6.025 3.736 7.895 1.00 98.04 C +ATOM 4529 C VAL A 575 5.484 2.538 7.101 1.00 98.04 C +ATOM 4530 CB VAL A 575 7.340 3.381 8.619 1.00 98.04 C +ATOM 4531 O VAL A 575 5.635 2.508 5.873 1.00 98.04 O +ATOM 4532 CG1 VAL A 575 8.389 2.804 7.663 1.00 98.04 C +ATOM 4533 CG2 VAL A 575 8.003 4.602 9.274 1.00 98.04 C +ATOM 4534 N LYS A 576 4.807 1.592 7.770 1.00 97.95 N +ATOM 4535 CA LYS A 576 4.142 0.437 7.144 1.00 97.95 C +ATOM 4536 C LYS A 576 3.155 0.897 6.074 1.00 97.95 C +ATOM 4537 CB LYS A 576 3.516 -0.460 8.239 1.00 97.95 C +ATOM 4538 O LYS A 576 3.339 0.528 4.911 1.00 97.95 O +ATOM 4539 CG LYS A 576 2.516 -1.516 7.727 1.00 97.95 C +ATOM 4540 CD LYS A 576 2.049 -2.471 8.843 1.00 97.95 C +ATOM 4541 CE LYS A 576 0.817 -3.294 8.431 1.00 97.95 C +ATOM 4542 NZ LYS A 576 0.290 -4.186 9.499 1.00 97.95 N +ATOM 4543 N ALA A 577 2.208 1.766 6.426 1.00 98.59 N +ATOM 4544 CA ALA A 577 1.177 2.259 5.516 1.00 98.59 C +ATOM 4545 C ALA A 577 1.766 2.995 4.297 1.00 98.59 C +ATOM 4546 CB ALA A 577 0.221 3.153 6.313 1.00 98.59 C +ATOM 4547 O ALA A 577 1.469 2.642 3.154 1.00 98.59 O +ATOM 4548 N ILE A 578 2.672 3.960 4.507 1.00 98.72 N +ATOM 4549 CA ILE A 578 3.270 4.738 3.404 1.00 98.72 C +ATOM 4550 C ILE A 578 4.073 3.833 2.467 1.00 98.72 C +ATOM 4551 CB ILE A 578 4.156 5.886 3.939 1.00 98.72 C +ATOM 4552 O ILE A 578 3.969 3.943 1.242 1.00 98.72 O +ATOM 4553 CG1 ILE A 578 3.285 6.916 4.684 1.00 98.72 C +ATOM 4554 CG2 ILE A 578 4.913 6.565 2.776 1.00 98.72 C +ATOM 4555 CD1 ILE A 578 4.090 7.946 5.479 1.00 98.72 C +ATOM 4556 N SER A 579 4.876 2.924 3.027 1.00 98.64 N +ATOM 4557 CA SER A 579 5.685 2.008 2.221 1.00 98.64 C +ATOM 4558 C SER A 579 4.820 1.085 1.355 1.00 98.64 C +ATOM 4559 CB SER A 579 6.631 1.207 3.119 1.00 98.64 C +ATOM 4560 O SER A 579 5.207 0.763 0.229 1.00 98.64 O +ATOM 4561 OG SER A 579 5.960 0.160 3.795 1.00 98.64 O +ATOM 4562 N ALA A 580 3.643 0.690 1.847 1.00 98.61 N +ATOM 4563 CA ALA A 580 2.711 -0.151 1.116 1.00 98.61 C +ATOM 4564 C ALA A 580 1.994 0.618 -0.003 1.00 98.61 C +ATOM 4565 CB ALA A 580 1.739 -0.768 2.112 1.00 98.61 C +ATOM 4566 O ALA A 580 2.026 0.164 -1.148 1.00 98.61 O +ATOM 4567 N VAL A 581 1.457 1.813 0.287 1.00 98.77 N +ATOM 4568 CA VAL A 581 0.820 2.699 -0.711 1.00 98.77 C +ATOM 4569 C VAL A 581 1.767 2.964 -1.876 1.00 98.77 C +ATOM 4570 CB VAL A 581 0.388 4.041 -0.076 1.00 98.77 C +ATOM 4571 O VAL A 581 1.437 2.689 -3.030 1.00 98.77 O +ATOM 4572 CG1 VAL A 581 -0.070 5.080 -1.112 1.00 98.77 C +ATOM 4573 CG2 VAL A 581 -0.781 3.833 0.884 1.00 98.77 C +ATOM 4574 N LEU A 582 2.985 3.431 -1.585 1.00 98.80 N +ATOM 4575 CA LEU A 582 3.969 3.746 -2.620 1.00 98.80 C +ATOM 4576 C LEU A 582 4.310 2.519 -3.473 1.00 98.80 C +ATOM 4577 CB LEU A 582 5.243 4.300 -1.960 1.00 98.80 C +ATOM 4578 O LEU A 582 4.438 2.619 -4.695 1.00 98.80 O +ATOM 4579 CG LEU A 582 5.109 5.706 -1.351 1.00 98.80 C +ATOM 4580 CD1 LEU A 582 6.449 6.100 -0.724 1.00 98.80 C +ATOM 4581 CD2 LEU A 582 4.739 6.746 -2.408 1.00 98.80 C +ATOM 4582 N LEU A 583 4.461 1.349 -2.849 1.00 98.56 N +ATOM 4583 CA LEU A 583 4.806 0.133 -3.572 1.00 98.56 C +ATOM 4584 C LEU A 583 3.657 -0.380 -4.451 1.00 98.56 C +ATOM 4585 CB LEU A 583 5.279 -0.929 -2.572 1.00 98.56 C +ATOM 4586 O LEU A 583 3.936 -0.849 -5.560 1.00 98.56 O +ATOM 4587 CG LEU A 583 5.724 -2.234 -3.248 1.00 98.56 C +ATOM 4588 CD1 LEU A 583 6.900 -2.042 -4.219 1.00 98.56 C +ATOM 4589 CD2 LEU A 583 6.170 -3.229 -2.190 1.00 98.56 C +ATOM 4590 N LEU A 584 2.412 -0.314 -3.969 1.00 98.22 N +ATOM 4591 CA LEU A 584 1.215 -0.706 -4.717 1.00 98.22 C +ATOM 4592 C LEU A 584 1.030 0.191 -5.943 1.00 98.22 C +ATOM 4593 CB LEU A 584 -0.022 -0.665 -3.797 1.00 98.22 C +ATOM 4594 O LEU A 584 0.974 -0.324 -7.060 1.00 98.22 O +ATOM 4595 CG LEU A 584 -0.132 -1.853 -2.821 1.00 98.22 C +ATOM 4596 CD1 LEU A 584 -1.223 -1.573 -1.790 1.00 98.22 C +ATOM 4597 CD2 LEU A 584 -0.470 -3.162 -3.542 1.00 98.22 C +ATOM 4598 N LEU A 585 1.077 1.515 -5.772 1.00 98.70 N +ATOM 4599 CA LEU A 585 0.939 2.465 -6.882 1.00 98.70 C +ATOM 4600 C LEU A 585 2.036 2.279 -7.941 1.00 98.70 C +ATOM 4601 CB LEU A 585 0.948 3.896 -6.328 1.00 98.70 C +ATOM 4602 O LEU A 585 1.744 2.095 -9.121 1.00 98.70 O +ATOM 4603 CG LEU A 585 -0.251 4.259 -5.437 1.00 98.70 C +ATOM 4604 CD1 LEU A 585 -0.081 5.694 -4.948 1.00 98.70 C +ATOM 4605 CD2 LEU A 585 -1.590 4.152 -6.158 1.00 98.70 C +ATOM 4606 N LEU A 586 3.309 2.170 -7.533 1.00 98.71 N +ATOM 4607 CA LEU A 586 4.423 1.903 -8.460 1.00 98.71 C +ATOM 4608 C LEU A 586 4.326 0.542 -9.173 1.00 98.71 C +ATOM 4609 CB LEU A 586 5.756 1.936 -7.691 1.00 98.71 C +ATOM 4610 O LEU A 586 5.126 0.236 -10.067 1.00 98.71 O +ATOM 4611 CG LEU A 586 6.248 3.322 -7.250 1.00 98.71 C +ATOM 4612 CD1 LEU A 586 7.461 3.118 -6.339 1.00 98.71 C +ATOM 4613 CD2 LEU A 586 6.689 4.186 -8.433 1.00 98.71 C +ATOM 4614 N LYS A 587 3.471 -0.371 -8.717 1.00 97.92 N +ATOM 4615 CA LYS A 587 3.237 -1.660 -9.373 1.00 97.92 C +ATOM 4616 C LYS A 587 2.065 -1.590 -10.331 1.00 97.92 C +ATOM 4617 CB LYS A 587 2.998 -2.740 -8.327 1.00 97.92 C +ATOM 4618 O LYS A 587 2.262 -1.963 -11.485 1.00 97.92 O +ATOM 4619 CG LYS A 587 4.309 -3.272 -7.759 1.00 97.92 C +ATOM 4620 CD LYS A 587 3.997 -4.336 -6.720 1.00 97.92 C +ATOM 4621 CE LYS A 587 5.251 -5.049 -6.231 1.00 97.92 C +ATOM 4622 NZ LYS A 587 4.844 -6.269 -5.507 1.00 97.92 N +ATOM 4623 N HIS A 588 0.928 -1.098 -9.859 1.00 98.31 N +ATOM 4624 CA HIS A 588 -0.293 -0.981 -10.644 1.00 98.31 C +ATOM 4625 C HIS A 588 -0.125 -0.003 -11.795 1.00 98.31 C +ATOM 4626 CB HIS A 588 -1.448 -0.623 -9.710 1.00 98.31 C +ATOM 4627 O HIS A 588 -0.335 -0.400 -12.934 1.00 98.31 O +ATOM 4628 CG HIS A 588 -1.889 -1.835 -8.935 1.00 98.31 C +ATOM 4629 CD2 HIS A 588 -1.869 -2.009 -7.581 1.00 98.31 C +ATOM 4630 ND1 HIS A 588 -2.431 -2.968 -9.531 1.00 98.31 N +ATOM 4631 CE1 HIS A 588 -2.790 -3.777 -8.524 1.00 98.31 C +ATOM 4632 NE2 HIS A 588 -2.445 -3.239 -7.346 1.00 98.31 N +ATOM 4633 N PHE A 589 0.442 1.185 -11.563 1.00 98.50 N +ATOM 4634 CA PHE A 589 0.738 2.116 -12.657 1.00 98.50 C +ATOM 4635 C PHE A 589 1.724 1.535 -13.656 1.00 98.50 C +ATOM 4636 CB PHE A 589 1.240 3.456 -12.108 1.00 98.50 C +ATOM 4637 O PHE A 589 1.571 1.743 -14.844 1.00 98.50 O +ATOM 4638 CG PHE A 589 0.234 4.228 -11.276 1.00 98.50 C +ATOM 4639 CD1 PHE A 589 -1.151 3.970 -11.377 1.00 98.50 C +ATOM 4640 CD2 PHE A 589 0.687 5.240 -10.407 1.00 98.50 C +ATOM 4641 CE1 PHE A 589 -2.061 4.674 -10.582 1.00 98.50 C +ATOM 4642 CE2 PHE A 589 -0.233 5.963 -9.627 1.00 98.50 C +ATOM 4643 CZ PHE A 589 -1.604 5.664 -9.709 1.00 98.50 C +ATOM 4644 N LYS A 590 2.690 0.714 -13.225 1.00 98.01 N +ATOM 4645 CA LYS A 590 3.617 0.076 -14.172 1.00 98.01 C +ATOM 4646 C LYS A 590 2.937 -0.975 -15.047 1.00 98.01 C +ATOM 4647 CB LYS A 590 4.817 -0.511 -13.425 1.00 98.01 C +ATOM 4648 O LYS A 590 3.387 -1.198 -16.167 1.00 98.01 O +ATOM 4649 CG LYS A 590 5.862 -1.013 -14.429 1.00 98.01 C +ATOM 4650 CD LYS A 590 7.183 -1.360 -13.753 1.00 98.01 C +ATOM 4651 CE LYS A 590 8.187 -1.695 -14.862 1.00 98.01 C +ATOM 4652 NZ LYS A 590 9.338 -0.763 -14.831 1.00 98.01 N +ATOM 4653 N LEU A 591 1.952 -1.689 -14.507 1.00 97.11 N +ATOM 4654 CA LEU A 591 1.181 -2.660 -15.277 1.00 97.11 C +ATOM 4655 C LEU A 591 0.197 -1.948 -16.210 1.00 97.11 C +ATOM 4656 CB LEU A 591 0.466 -3.617 -14.308 1.00 97.11 C +ATOM 4657 O LEU A 591 0.038 -2.366 -17.358 1.00 97.11 O +ATOM 4658 CG LEU A 591 -0.386 -4.681 -15.025 1.00 97.11 C +ATOM 4659 CD1 LEU A 591 0.460 -5.579 -15.932 1.00 97.11 C +ATOM 4660 CD2 LEU A 591 -1.073 -5.572 -13.998 1.00 97.11 C +ATOM 4661 N ASN A 592 -0.415 -0.869 -15.725 1.00 97.01 N +ATOM 4662 CA ASN A 592 -1.338 -0.061 -16.494 1.00 97.01 C +ATOM 4663 C ASN A 592 -0.612 0.641 -17.649 1.00 97.01 C +ATOM 4664 CB ASN A 592 -2.096 0.878 -15.553 1.00 97.01 C +ATOM 4665 O ASN A 592 -0.820 0.247 -18.796 1.00 97.01 O +ATOM 4666 CG ASN A 592 -3.282 1.460 -16.288 1.00 97.01 C +ATOM 4667 ND2 ASN A 592 -3.442 2.748 -16.260 1.00 97.01 N +ATOM 4668 OD1 ASN A 592 -4.027 0.732 -16.911 1.00 97.01 O +ATOM 4669 N HIS A 593 0.356 1.519 -17.354 1.00 97.38 N +ATOM 4670 CA HIS A 593 1.252 2.107 -18.349 1.00 97.38 C +ATOM 4671 C HIS A 593 2.650 2.493 -17.817 1.00 97.38 C +ATOM 4672 CB HIS A 593 0.565 3.318 -18.986 1.00 97.38 C +ATOM 4673 O HIS A 593 2.808 3.165 -16.796 1.00 97.38 O +ATOM 4674 CG HIS A 593 1.218 3.648 -20.293 1.00 97.38 C +ATOM 4675 CD2 HIS A 593 1.108 2.893 -21.423 1.00 97.38 C +ATOM 4676 ND1 HIS A 593 2.109 4.667 -20.550 1.00 97.38 N +ATOM 4677 CE1 HIS A 593 2.533 4.506 -21.816 1.00 97.38 C +ATOM 4678 NE2 HIS A 593 2.002 3.404 -22.350 1.00 97.38 N +ATOM 4679 N VAL A 594 3.716 2.141 -18.547 1.00 97.54 N +ATOM 4680 CA VAL A 594 5.104 2.425 -18.133 1.00 97.54 C +ATOM 4681 C VAL A 594 5.366 3.906 -17.834 1.00 97.54 C +ATOM 4682 CB VAL A 594 6.114 1.880 -19.161 1.00 97.54 C +ATOM 4683 O VAL A 594 6.084 4.196 -16.874 1.00 97.54 O +ATOM 4684 CG1 VAL A 594 6.043 2.574 -20.525 1.00 97.54 C +ATOM 4685 CG2 VAL A 594 7.554 1.972 -18.633 1.00 97.54 C +ATOM 4686 N TYR A 595 4.769 4.835 -18.586 1.00 97.74 N +ATOM 4687 CA TYR A 595 4.961 6.272 -18.362 1.00 97.74 C +ATOM 4688 C TYR A 595 4.163 6.827 -17.181 1.00 97.74 C +ATOM 4689 CB TYR A 595 4.730 7.062 -19.655 1.00 97.74 C +ATOM 4690 O TYR A 595 4.662 7.732 -16.519 1.00 97.74 O +ATOM 4691 CG TYR A 595 5.734 6.810 -20.772 1.00 97.74 C +ATOM 4692 CD1 TYR A 595 7.081 6.471 -20.506 1.00 97.74 C +ATOM 4693 CD2 TYR A 595 5.326 6.989 -22.105 1.00 97.74 C +ATOM 4694 CE1 TYR A 595 7.987 6.260 -21.563 1.00 97.74 C +ATOM 4695 CE2 TYR A 595 6.248 6.850 -23.157 1.00 97.74 C +ATOM 4696 OH TYR A 595 8.444 6.276 -23.921 1.00 97.74 O +ATOM 4697 CZ TYR A 595 7.569 6.450 -22.896 1.00 97.74 C +ATOM 4698 N GLN A 596 3.038 6.215 -16.792 1.00 98.39 N +ATOM 4699 CA GLN A 596 2.395 6.528 -15.507 1.00 98.39 C +ATOM 4700 C GLN A 596 3.320 6.169 -14.335 1.00 98.39 C +ATOM 4701 CB GLN A 596 1.093 5.738 -15.359 1.00 98.39 C +ATOM 4702 O GLN A 596 3.523 6.958 -13.408 1.00 98.39 O +ATOM 4703 CG GLN A 596 -0.019 6.144 -16.334 1.00 98.39 C +ATOM 4704 CD GLN A 596 -1.220 5.214 -16.208 1.00 98.39 C +ATOM 4705 NE2 GLN A 596 -2.395 5.640 -16.596 1.00 98.39 N +ATOM 4706 OE1 GLN A 596 -1.087 4.077 -15.774 1.00 98.39 O +ATOM 4707 N PHE A 597 3.946 4.986 -14.403 1.00 98.50 N +ATOM 4708 CA PHE A 597 4.951 4.565 -13.427 1.00 98.50 C +ATOM 4709 C PHE A 597 6.170 5.489 -13.406 1.00 98.50 C +ATOM 4710 CB PHE A 597 5.372 3.113 -13.694 1.00 98.50 C +ATOM 4711 O PHE A 597 6.613 5.867 -12.322 1.00 98.50 O +ATOM 4712 CG PHE A 597 6.714 2.709 -13.101 1.00 98.50 C +ATOM 4713 CD1 PHE A 597 7.872 2.713 -13.900 1.00 98.50 C +ATOM 4714 CD2 PHE A 597 6.820 2.407 -11.733 1.00 98.50 C +ATOM 4715 CE1 PHE A 597 9.131 2.450 -13.328 1.00 98.50 C +ATOM 4716 CE2 PHE A 597 8.073 2.109 -11.166 1.00 98.50 C +ATOM 4717 CZ PHE A 597 9.232 2.151 -11.960 1.00 98.50 C +ATOM 4718 N GLU A 598 6.736 5.831 -14.566 1.00 97.92 N +ATOM 4719 CA GLU A 598 7.925 6.686 -14.614 1.00 97.92 C +ATOM 4720 C GLU A 598 7.622 8.125 -14.184 1.00 97.92 C +ATOM 4721 CB GLU A 598 8.613 6.652 -15.984 1.00 97.92 C +ATOM 4722 O GLU A 598 8.476 8.723 -13.534 1.00 97.92 O +ATOM 4723 CG GLU A 598 9.314 5.325 -16.316 1.00 97.92 C +ATOM 4724 CD GLU A 598 10.580 5.007 -15.490 1.00 97.92 C +ATOM 4725 OE1 GLU A 598 11.118 3.889 -15.685 1.00 97.92 O +ATOM 4726 OE2 GLU A 598 11.096 5.844 -14.701 1.00 97.92 O +ATOM 4727 N TYR A 599 6.416 8.649 -14.434 1.00 98.10 N +ATOM 4728 CA TYR A 599 5.999 9.959 -13.926 1.00 98.10 C +ATOM 4729 C TYR A 599 6.014 9.990 -12.392 1.00 98.10 C +ATOM 4730 CB TYR A 599 4.601 10.309 -14.459 1.00 98.10 C +ATOM 4731 O TYR A 599 6.691 10.820 -11.782 1.00 98.10 O +ATOM 4732 CG TYR A 599 4.210 11.760 -14.244 1.00 98.10 C +ATOM 4733 CD1 TYR A 599 3.076 12.070 -13.475 1.00 98.10 C +ATOM 4734 CD2 TYR A 599 4.967 12.807 -14.810 1.00 98.10 C +ATOM 4735 CE1 TYR A 599 2.728 13.411 -13.235 1.00 98.10 C +ATOM 4736 CE2 TYR A 599 4.569 14.146 -14.651 1.00 98.10 C +ATOM 4737 OH TYR A 599 3.119 15.739 -13.606 1.00 98.10 O +ATOM 4738 CZ TYR A 599 3.450 14.449 -13.852 1.00 98.10 C +ATOM 4739 N MET A 600 5.358 9.015 -11.749 1.00 98.43 N +ATOM 4740 CA MET A 600 5.385 8.873 -10.288 1.00 98.43 C +ATOM 4741 C MET A 600 6.815 8.652 -9.770 1.00 98.43 C +ATOM 4742 CB MET A 600 4.472 7.705 -9.879 1.00 98.43 C +ATOM 4743 O MET A 600 7.225 9.248 -8.773 1.00 98.43 O +ATOM 4744 CG MET A 600 4.328 7.579 -8.357 1.00 98.43 C +ATOM 4745 SD MET A 600 3.593 6.008 -7.830 1.00 98.43 S +ATOM 4746 CE MET A 600 3.691 6.216 -6.035 1.00 98.43 C +ATOM 4747 N ALA A 601 7.598 7.806 -10.446 1.00 98.46 N +ATOM 4748 CA ALA A 601 8.969 7.505 -10.054 1.00 98.46 C +ATOM 4749 C ALA A 601 9.888 8.734 -10.133 1.00 98.46 C +ATOM 4750 CB ALA A 601 9.503 6.357 -10.917 1.00 98.46 C +ATOM 4751 O ALA A 601 10.691 8.930 -9.220 1.00 98.46 O +ATOM 4752 N GLN A 602 9.775 9.568 -11.174 1.00 96.21 N +ATOM 4753 CA GLN A 602 10.544 10.809 -11.292 1.00 96.21 C +ATOM 4754 C GLN A 602 10.220 11.761 -10.142 1.00 96.21 C +ATOM 4755 CB GLN A 602 10.304 11.493 -12.649 1.00 96.21 C +ATOM 4756 O GLN A 602 11.144 12.234 -9.482 1.00 96.21 O +ATOM 4757 CG GLN A 602 11.160 10.870 -13.765 1.00 96.21 C +ATOM 4758 CD GLN A 602 11.145 11.684 -15.057 1.00 96.21 C +ATOM 4759 NE2 GLN A 602 12.186 11.601 -15.863 1.00 96.21 N +ATOM 4760 OE1 GLN A 602 10.238 12.440 -15.350 1.00 96.21 O +ATOM 4761 N HIS A 603 8.939 11.957 -9.820 1.00 97.73 N +ATOM 4762 CA HIS A 603 8.539 12.808 -8.693 1.00 97.73 C +ATOM 4763 C HIS A 603 9.029 12.284 -7.343 1.00 97.73 C +ATOM 4764 CB HIS A 603 7.023 13.016 -8.715 1.00 97.73 C +ATOM 4765 O HIS A 603 9.501 13.067 -6.522 1.00 97.73 O +ATOM 4766 CG HIS A 603 6.622 13.927 -9.843 1.00 97.73 C +ATOM 4767 CD2 HIS A 603 5.704 13.657 -10.812 1.00 97.73 C +ATOM 4768 ND1 HIS A 603 7.198 15.173 -10.095 1.00 97.73 N +ATOM 4769 CE1 HIS A 603 6.613 15.626 -11.214 1.00 97.73 C +ATOM 4770 NE2 HIS A 603 5.706 14.740 -11.658 1.00 97.73 N +ATOM 4771 N LEU A 604 9.031 10.965 -7.124 1.00 98.49 N +ATOM 4772 CA LEU A 604 9.650 10.375 -5.931 1.00 98.49 C +ATOM 4773 C LEU A 604 11.162 10.637 -5.870 1.00 98.49 C +ATOM 4774 CB LEU A 604 9.383 8.861 -5.898 1.00 98.49 C +ATOM 4775 O LEU A 604 11.693 10.973 -4.811 1.00 98.49 O +ATOM 4776 CG LEU A 604 7.945 8.468 -5.523 1.00 98.49 C +ATOM 4777 CD1 LEU A 604 7.807 6.957 -5.708 1.00 98.49 C +ATOM 4778 CD2 LEU A 604 7.628 8.795 -4.065 1.00 98.49 C +ATOM 4779 N VAL A 605 11.874 10.474 -6.987 1.00 96.50 N +ATOM 4780 CA VAL A 605 13.323 10.720 -7.049 1.00 96.50 C +ATOM 4781 C VAL A 605 13.631 12.197 -6.795 1.00 96.50 C +ATOM 4782 CB VAL A 605 13.910 10.221 -8.383 1.00 96.50 C +ATOM 4783 O VAL A 605 14.496 12.488 -5.969 1.00 96.50 O +ATOM 4784 CG1 VAL A 605 15.376 10.632 -8.574 1.00 96.50 C +ATOM 4785 CG2 VAL A 605 13.875 8.686 -8.437 1.00 96.50 C +ATOM 4786 N PHE A 606 12.889 13.116 -7.419 1.00 94.61 N +ATOM 4787 CA PHE A 606 13.024 14.559 -7.209 1.00 94.61 C +ATOM 4788 C PHE A 606 12.706 14.989 -5.780 1.00 94.61 C +ATOM 4789 CB PHE A 606 12.102 15.304 -8.180 1.00 94.61 C +ATOM 4790 O PHE A 606 13.410 15.820 -5.211 1.00 94.61 O +ATOM 4791 CG PHE A 606 12.531 15.267 -9.629 1.00 94.61 C +ATOM 4792 CD1 PHE A 606 13.874 15.524 -9.971 1.00 94.61 C +ATOM 4793 CD2 PHE A 606 11.570 15.081 -10.640 1.00 94.61 C +ATOM 4794 CE1 PHE A 606 14.248 15.630 -11.315 1.00 94.61 C +ATOM 4795 CE2 PHE A 606 11.941 15.193 -11.988 1.00 94.61 C +ATOM 4796 CZ PHE A 606 13.271 15.502 -12.310 1.00 94.61 C +ATOM 4797 N ALA A 607 11.712 14.362 -5.156 1.00 96.19 N +ATOM 4798 CA ALA A 607 11.365 14.575 -3.758 1.00 96.19 C +ATOM 4799 C ALA A 607 12.326 13.877 -2.768 1.00 96.19 C +ATOM 4800 CB ALA A 607 9.902 14.174 -3.578 1.00 96.19 C +ATOM 4801 O ALA A 607 12.004 13.728 -1.591 1.00 96.19 O +ATOM 4802 N ASN A 608 13.522 13.467 -3.212 1.00 95.97 N +ATOM 4803 CA ASN A 608 14.575 12.875 -2.383 1.00 95.97 C +ATOM 4804 C ASN A 608 14.203 11.523 -1.736 1.00 95.97 C +ATOM 4805 CB ASN A 608 15.115 13.938 -1.400 1.00 95.97 C +ATOM 4806 O ASN A 608 14.714 11.171 -0.670 1.00 95.97 O +ATOM 4807 CG ASN A 608 15.853 15.049 -2.115 1.00 95.97 C +ATOM 4808 ND2 ASN A 608 15.435 16.281 -1.953 1.00 95.97 N +ATOM 4809 OD1 ASN A 608 16.828 14.812 -2.806 1.00 95.97 O +ATOM 4810 N CYS A 609 13.380 10.702 -2.401 1.00 98.06 N +ATOM 4811 CA CYS A 609 13.020 9.366 -1.907 1.00 98.06 C +ATOM 4812 C CYS A 609 14.241 8.440 -1.735 1.00 98.06 C +ATOM 4813 CB CYS A 609 11.996 8.751 -2.871 1.00 98.06 C +ATOM 4814 O CYS A 609 14.358 7.747 -0.725 1.00 98.06 O +ATOM 4815 SG CYS A 609 11.403 7.146 -2.270 1.00 98.06 S +ATOM 4816 N ILE A 610 15.187 8.454 -2.686 1.00 97.30 N +ATOM 4817 CA ILE A 610 16.409 7.629 -2.626 1.00 97.30 C +ATOM 4818 C ILE A 610 17.221 7.914 -1.349 1.00 97.30 C +ATOM 4819 CB ILE A 610 17.251 7.753 -3.923 1.00 97.30 C +ATOM 4820 O ILE A 610 17.405 6.987 -0.555 1.00 97.30 O +ATOM 4821 CG1 ILE A 610 16.485 7.121 -5.108 1.00 97.30 C +ATOM 4822 CG2 ILE A 610 18.646 7.117 -3.743 1.00 97.30 C +ATOM 4823 CD1 ILE A 610 17.199 7.224 -6.463 1.00 97.30 C +ATOM 4824 N PRO A 611 17.697 9.151 -1.094 1.00 96.02 N +ATOM 4825 CA PRO A 611 18.453 9.436 0.122 1.00 96.02 C +ATOM 4826 C PRO A 611 17.623 9.246 1.397 1.00 96.02 C +ATOM 4827 CB PRO A 611 18.972 10.867 -0.030 1.00 96.02 C +ATOM 4828 O PRO A 611 18.187 8.833 2.409 1.00 96.02 O +ATOM 4829 CG PRO A 611 17.992 11.503 -1.007 1.00 96.02 C +ATOM 4830 CD PRO A 611 17.634 10.344 -1.930 1.00 96.02 C +ATOM 4831 N LEU A 612 16.302 9.463 1.364 1.00 95.88 N +ATOM 4832 CA LEU A 612 15.424 9.184 2.505 1.00 95.88 C +ATOM 4833 C LEU A 612 15.441 7.698 2.894 1.00 95.88 C +ATOM 4834 CB LEU A 612 14.000 9.669 2.182 1.00 95.88 C +ATOM 4835 O LEU A 612 15.681 7.373 4.057 1.00 95.88 O +ATOM 4836 CG LEU A 612 12.963 9.340 3.273 1.00 95.88 C +ATOM 4837 CD1 LEU A 612 13.320 9.989 4.604 1.00 95.88 C +ATOM 4838 CD2 LEU A 612 11.593 9.849 2.847 1.00 95.88 C +ATOM 4839 N ILE A 613 15.252 6.791 1.930 1.00 97.72 N +ATOM 4840 CA ILE A 613 15.304 5.343 2.182 1.00 97.72 C +ATOM 4841 C ILE A 613 16.696 4.942 2.687 1.00 97.72 C +ATOM 4842 CB ILE A 613 14.897 4.548 0.918 1.00 97.72 C +ATOM 4843 O ILE A 613 16.820 4.169 3.635 1.00 97.72 O +ATOM 4844 CG1 ILE A 613 13.400 4.782 0.613 1.00 97.72 C +ATOM 4845 CG2 ILE A 613 15.170 3.043 1.121 1.00 97.72 C +ATOM 4846 CD1 ILE A 613 12.924 4.222 -0.734 1.00 97.72 C +ATOM 4847 N LEU A 614 17.764 5.493 2.106 1.00 96.33 N +ATOM 4848 CA LEU A 614 19.123 5.211 2.574 1.00 96.33 C +ATOM 4849 C LEU A 614 19.359 5.699 4.006 1.00 96.33 C +ATOM 4850 CB LEU A 614 20.145 5.826 1.610 1.00 96.33 C +ATOM 4851 O LEU A 614 19.960 4.973 4.797 1.00 96.33 O +ATOM 4852 CG LEU A 614 20.140 5.201 0.205 1.00 96.33 C +ATOM 4853 CD1 LEU A 614 21.186 5.914 -0.647 1.00 96.33 C +ATOM 4854 CD2 LEU A 614 20.432 3.700 0.240 1.00 96.33 C +ATOM 4855 N LYS A 615 18.849 6.882 4.368 1.00 94.15 N +ATOM 4856 CA LYS A 615 18.887 7.398 5.742 1.00 94.15 C +ATOM 4857 C LYS A 615 18.122 6.480 6.696 1.00 94.15 C +ATOM 4858 CB LYS A 615 18.344 8.836 5.766 1.00 94.15 C +ATOM 4859 O LYS A 615 18.634 6.188 7.773 1.00 94.15 O +ATOM 4860 CG LYS A 615 18.473 9.479 7.156 1.00 94.15 C +ATOM 4861 CD LYS A 615 17.884 10.895 7.170 1.00 94.15 C +ATOM 4862 CE LYS A 615 17.957 11.475 8.588 1.00 94.15 C +ATOM 4863 NZ LYS A 615 17.235 12.769 8.692 1.00 94.15 N +ATOM 4864 N PHE A 616 16.960 5.972 6.283 1.00 95.63 N +ATOM 4865 CA PHE A 616 16.178 5.002 7.053 1.00 95.63 C +ATOM 4866 C PHE A 616 16.969 3.715 7.345 1.00 95.63 C +ATOM 4867 CB PHE A 616 14.873 4.705 6.302 1.00 95.63 C +ATOM 4868 O PHE A 616 16.944 3.218 8.466 1.00 95.63 O +ATOM 4869 CG PHE A 616 13.924 3.809 7.064 1.00 95.63 C +ATOM 4870 CD1 PHE A 616 14.094 2.409 7.038 1.00 95.63 C +ATOM 4871 CD2 PHE A 616 12.867 4.377 7.797 1.00 95.63 C +ATOM 4872 CE1 PHE A 616 13.212 1.583 7.753 1.00 95.63 C +ATOM 4873 CE2 PHE A 616 11.979 3.548 8.500 1.00 95.63 C +ATOM 4874 CZ PHE A 616 12.151 2.155 8.471 1.00 95.63 C +ATOM 4875 N PHE A 617 17.730 3.196 6.375 1.00 96.51 N +ATOM 4876 CA PHE A 617 18.589 2.019 6.574 1.00 96.51 C +ATOM 4877 C PHE A 617 19.926 2.321 7.266 1.00 96.51 C +ATOM 4878 CB PHE A 617 18.814 1.306 5.234 1.00 96.51 C +ATOM 4879 O PHE A 617 20.623 1.395 7.689 1.00 96.51 O +ATOM 4880 CG PHE A 617 17.652 0.422 4.850 1.00 96.51 C +ATOM 4881 CD1 PHE A 617 17.497 -0.820 5.491 1.00 96.51 C +ATOM 4882 CD2 PHE A 617 16.697 0.853 3.914 1.00 96.51 C +ATOM 4883 CE1 PHE A 617 16.368 -1.606 5.225 1.00 96.51 C +ATOM 4884 CE2 PHE A 617 15.570 0.063 3.643 1.00 96.51 C +ATOM 4885 CZ PHE A 617 15.404 -1.159 4.311 1.00 96.51 C +ATOM 4886 N ASN A 618 20.317 3.590 7.403 1.00 94.40 N +ATOM 4887 CA ASN A 618 21.573 3.999 8.033 1.00 94.40 C +ATOM 4888 C ASN A 618 21.482 4.017 9.570 1.00 94.40 C +ATOM 4889 CB ASN A 618 22.057 5.323 7.428 1.00 94.40 C +ATOM 4890 O ASN A 618 21.849 4.988 10.226 1.00 94.40 O +ATOM 4891 CG ASN A 618 23.500 5.628 7.795 1.00 94.40 C +ATOM 4892 ND2 ASN A 618 23.863 6.884 7.858 1.00 94.40 N +ATOM 4893 OD1 ASN A 618 24.338 4.752 7.977 1.00 94.40 O +ATOM 4894 N GLN A 619 20.997 2.919 10.136 1.00 92.84 N +ATOM 4895 CA GLN A 619 20.852 2.676 11.568 1.00 92.84 C +ATOM 4896 C GLN A 619 21.109 1.195 11.872 1.00 92.84 C +ATOM 4897 CB GLN A 619 19.453 3.123 12.018 1.00 92.84 C +ATOM 4898 O GLN A 619 21.402 0.406 10.966 1.00 92.84 O +ATOM 4899 CG GLN A 619 18.324 2.308 11.368 1.00 92.84 C +ATOM 4900 CD GLN A 619 16.944 2.760 11.817 1.00 92.84 C +ATOM 4901 NE2 GLN A 619 15.908 2.286 11.163 1.00 92.84 N +ATOM 4902 OE1 GLN A 619 16.788 3.509 12.767 1.00 92.84 O +ATOM 4903 N ASN A 620 20.988 0.789 13.139 1.00 93.42 N +ATOM 4904 CA ASN A 620 20.985 -0.631 13.473 1.00 93.42 C +ATOM 4905 C ASN A 620 19.654 -1.263 13.042 1.00 93.42 C +ATOM 4906 CB ASN A 620 21.314 -0.852 14.956 1.00 93.42 C +ATOM 4907 O ASN A 620 18.680 -1.277 13.791 1.00 93.42 O +ATOM 4908 CG ASN A 620 21.569 -2.325 15.241 1.00 93.42 C +ATOM 4909 ND2 ASN A 620 22.256 -2.630 16.313 1.00 93.42 N +ATOM 4910 OD1 ASN A 620 21.219 -3.211 14.470 1.00 93.42 O +ATOM 4911 N ILE A 621 19.622 -1.771 11.809 1.00 94.58 N +ATOM 4912 CA ILE A 621 18.403 -2.335 11.230 1.00 94.58 C +ATOM 4913 C ILE A 621 17.916 -3.582 11.977 1.00 94.58 C +ATOM 4914 CB ILE A 621 18.609 -2.602 9.725 1.00 94.58 C +ATOM 4915 O ILE A 621 16.719 -3.837 11.995 1.00 94.58 O +ATOM 4916 CG1 ILE A 621 17.286 -2.668 8.940 1.00 94.58 C +ATOM 4917 CG2 ILE A 621 19.418 -3.883 9.468 1.00 94.58 C +ATOM 4918 CD1 ILE A 621 16.527 -1.335 8.960 1.00 94.58 C +ATOM 4919 N MET A 622 18.826 -4.337 12.609 1.00 92.16 N +ATOM 4920 CA MET A 622 18.448 -5.506 13.401 1.00 92.16 C +ATOM 4921 C MET A 622 17.640 -5.055 14.616 1.00 92.16 C +ATOM 4922 CB MET A 622 19.689 -6.318 13.804 1.00 92.16 C +ATOM 4923 O MET A 622 16.525 -5.518 14.795 1.00 92.16 O +ATOM 4924 CG MET A 622 19.299 -7.633 14.489 1.00 92.16 C +ATOM 4925 SD MET A 622 18.383 -8.795 13.438 1.00 92.16 S +ATOM 4926 CE MET A 622 19.721 -9.464 12.421 1.00 92.16 C +ATOM 4927 N SER A 623 18.139 -4.064 15.363 1.00 92.95 N +ATOM 4928 CA SER A 623 17.411 -3.492 16.502 1.00 92.95 C +ATOM 4929 C SER A 623 16.061 -2.893 16.109 1.00 92.95 C +ATOM 4930 CB SER A 623 18.240 -2.396 17.172 1.00 92.95 C +ATOM 4931 O SER A 623 15.115 -2.990 16.879 1.00 92.95 O +ATOM 4932 OG SER A 623 19.489 -2.907 17.596 1.00 92.95 O +ATOM 4933 N TYR A 624 15.954 -2.289 14.919 1.00 94.88 N +ATOM 4934 CA TYR A 624 14.672 -1.789 14.417 1.00 94.88 C +ATOM 4935 C TYR A 624 13.686 -2.934 14.144 1.00 94.88 C +ATOM 4936 CB TYR A 624 14.905 -0.937 13.161 1.00 94.88 C +ATOM 4937 O TYR A 624 12.533 -2.872 14.556 1.00 94.88 O +ATOM 4938 CG TYR A 624 13.623 -0.415 12.540 1.00 94.88 C +ATOM 4939 CD1 TYR A 624 13.172 -0.928 11.307 1.00 94.88 C +ATOM 4940 CD2 TYR A 624 12.849 0.538 13.230 1.00 94.88 C +ATOM 4941 CE1 TYR A 624 11.954 -0.479 10.764 1.00 94.88 C +ATOM 4942 CE2 TYR A 624 11.616 0.967 12.701 1.00 94.88 C +ATOM 4943 OH TYR A 624 9.971 0.836 10.950 1.00 94.88 O +ATOM 4944 CZ TYR A 624 11.167 0.456 11.466 1.00 94.88 C +ATOM 4945 N ILE A 625 14.131 -4.007 13.490 1.00 94.33 N +ATOM 4946 CA ILE A 625 13.268 -5.150 13.166 1.00 94.33 C +ATOM 4947 C ILE A 625 12.895 -5.953 14.413 1.00 94.33 C +ATOM 4948 CB ILE A 625 13.923 -6.008 12.066 1.00 94.33 C +ATOM 4949 O ILE A 625 11.800 -6.490 14.453 1.00 94.33 O +ATOM 4950 CG1 ILE A 625 13.876 -5.212 10.742 1.00 94.33 C +ATOM 4951 CG2 ILE A 625 13.224 -7.368 11.887 1.00 94.33 C +ATOM 4952 CD1 ILE A 625 14.834 -5.762 9.691 1.00 94.33 C +ATOM 4953 N THR A 626 13.738 -6.007 15.443 1.00 92.92 N +ATOM 4954 CA THR A 626 13.443 -6.700 16.710 1.00 92.92 C +ATOM 4955 C THR A 626 12.841 -5.779 17.777 1.00 92.92 C +ATOM 4956 CB THR A 626 14.686 -7.421 17.255 1.00 92.92 C +ATOM 4957 O THR A 626 12.808 -6.145 18.951 1.00 92.92 O +ATOM 4958 CG2 THR A 626 15.313 -8.375 16.237 1.00 92.92 C +ATOM 4959 OG1 THR A 626 15.661 -6.474 17.638 1.00 92.92 O +ATOM 4960 N ALA A 627 12.429 -4.559 17.415 1.00 92.51 N +ATOM 4961 CA ALA A 627 11.858 -3.613 18.366 1.00 92.51 C +ATOM 4962 C ALA A 627 10.524 -4.133 18.925 1.00 92.51 C +ATOM 4963 CB ALA A 627 11.698 -2.242 17.699 1.00 92.51 C +ATOM 4964 O ALA A 627 9.667 -4.600 18.175 1.00 92.51 O +ATOM 4965 N LYS A 628 10.339 -4.018 20.244 1.00 91.65 N +ATOM 4966 CA LYS A 628 9.124 -4.441 20.947 1.00 91.65 C +ATOM 4967 C LYS A 628 8.284 -3.226 21.322 1.00 91.65 C +ATOM 4968 CB LYS A 628 9.477 -5.285 22.178 1.00 91.65 C +ATOM 4969 O LYS A 628 8.383 -2.714 22.429 1.00 91.65 O +ATOM 4970 CG LYS A 628 10.257 -6.567 21.849 1.00 91.65 C +ATOM 4971 CD LYS A 628 10.195 -7.479 23.076 1.00 91.65 C +ATOM 4972 CE LYS A 628 11.022 -8.754 22.938 1.00 91.65 C +ATOM 4973 NZ LYS A 628 10.615 -9.704 24.000 1.00 91.65 N +ATOM 4974 N ASN A 629 7.474 -2.756 20.379 1.00 92.52 N +ATOM 4975 CA ASN A 629 6.573 -1.624 20.591 1.00 92.52 C +ATOM 4976 C ASN A 629 5.105 -2.076 20.552 1.00 92.52 C +ATOM 4977 CB ASN A 629 6.906 -0.491 19.607 1.00 92.52 C +ATOM 4978 O ASN A 629 4.299 -1.539 19.801 1.00 92.52 O +ATOM 4979 CG ASN A 629 8.289 0.088 19.830 1.00 92.52 C +ATOM 4980 ND2 ASN A 629 9.101 0.172 18.807 1.00 92.52 N +ATOM 4981 OD1 ASN A 629 8.666 0.502 20.914 1.00 92.52 O +ATOM 4982 N SER A 630 4.741 -3.136 21.272 1.00 91.92 N +ATOM 4983 CA SER A 630 3.361 -3.645 21.317 1.00 91.92 C +ATOM 4984 C SER A 630 3.039 -4.160 22.717 1.00 91.92 C +ATOM 4985 CB SER A 630 3.112 -4.697 20.225 1.00 91.92 C +ATOM 4986 O SER A 630 3.913 -4.715 23.379 1.00 91.92 O +ATOM 4987 OG SER A 630 3.379 -4.077 18.969 1.00 91.92 O +ATOM 4988 N ILE A 631 1.815 -3.903 23.176 1.00 92.70 N +ATOM 4989 CA ILE A 631 1.319 -4.247 24.508 1.00 92.70 C +ATOM 4990 C ILE A 631 0.080 -5.103 24.270 1.00 92.70 C +ATOM 4991 CB ILE A 631 1.004 -2.987 25.360 1.00 92.70 C +ATOM 4992 O ILE A 631 -1.030 -4.581 24.232 1.00 92.70 O +ATOM 4993 CG1 ILE A 631 2.196 -2.008 25.453 1.00 92.70 C +ATOM 4994 CG2 ILE A 631 0.584 -3.438 26.774 1.00 92.70 C +ATOM 4995 CD1 ILE A 631 1.833 -0.652 26.075 1.00 92.70 C +ATOM 4996 N SER A 632 0.279 -6.408 24.082 1.00 90.12 N +ATOM 4997 CA SER A 632 -0.747 -7.321 23.559 1.00 90.12 C +ATOM 4998 C SER A 632 -2.049 -7.305 24.364 1.00 90.12 C +ATOM 4999 CB SER A 632 -0.189 -8.747 23.483 1.00 90.12 C +ATOM 5000 O SER A 632 -3.130 -7.395 23.801 1.00 90.12 O +ATOM 5001 OG SER A 632 1.137 -8.737 22.968 1.00 90.12 O +ATOM 5002 N VAL A 633 -1.970 -7.096 25.683 1.00 91.46 N +ATOM 5003 CA VAL A 633 -3.163 -7.011 26.545 1.00 91.46 C +ATOM 5004 C VAL A 633 -4.045 -5.791 26.251 1.00 91.46 C +ATOM 5005 CB VAL A 633 -2.796 -7.059 28.041 1.00 91.46 C +ATOM 5006 O VAL A 633 -5.235 -5.826 26.544 1.00 91.46 O +ATOM 5007 CG1 VAL A 633 -2.104 -8.383 28.384 1.00 91.46 C +ATOM 5008 CG2 VAL A 633 -1.883 -5.908 28.486 1.00 91.46 C +ATOM 5009 N LEU A 634 -3.479 -4.725 25.674 1.00 93.76 N +ATOM 5010 CA LEU A 634 -4.183 -3.498 25.284 1.00 93.76 C +ATOM 5011 C LEU A 634 -4.631 -3.498 23.818 1.00 93.76 C +ATOM 5012 CB LEU A 634 -3.291 -2.272 25.545 1.00 93.76 C +ATOM 5013 O LEU A 634 -5.321 -2.565 23.399 1.00 93.76 O +ATOM 5014 CG LEU A 634 -2.891 -2.030 27.006 1.00 93.76 C +ATOM 5015 CD1 LEU A 634 -2.114 -0.715 27.082 1.00 93.76 C +ATOM 5016 CD2 LEU A 634 -4.106 -1.911 27.924 1.00 93.76 C +ATOM 5017 N ASP A 635 -4.241 -4.506 23.042 1.00 94.40 N +ATOM 5018 CA ASP A 635 -4.607 -4.603 21.638 1.00 94.40 C +ATOM 5019 C ASP A 635 -6.096 -4.921 21.490 1.00 94.40 C +ATOM 5020 CB ASP A 635 -3.704 -5.623 20.922 1.00 94.40 C +ATOM 5021 O ASP A 635 -6.660 -5.741 22.209 1.00 94.40 O +ATOM 5022 CG ASP A 635 -2.302 -5.070 20.635 1.00 94.40 C +ATOM 5023 OD1 ASP A 635 -2.207 -3.850 20.363 1.00 94.40 O +ATOM 5024 OD2 ASP A 635 -1.332 -5.849 20.537 1.00 94.40 O +ATOM 5025 N TYR A 636 -6.759 -4.253 20.552 1.00 95.72 N +ATOM 5026 CA TYR A 636 -8.130 -4.583 20.182 1.00 95.72 C +ATOM 5027 C TYR A 636 -8.124 -5.784 19.211 1.00 95.72 C +ATOM 5028 CB TYR A 636 -8.775 -3.331 19.581 1.00 95.72 C +ATOM 5029 O TYR A 636 -7.326 -5.755 18.270 1.00 95.72 O +ATOM 5030 CG TYR A 636 -10.187 -3.568 19.111 1.00 95.72 C +ATOM 5031 CD1 TYR A 636 -10.396 -4.107 17.830 1.00 95.72 C +ATOM 5032 CD2 TYR A 636 -11.272 -3.338 19.978 1.00 95.72 C +ATOM 5033 CE1 TYR A 636 -11.692 -4.445 17.417 1.00 95.72 C +ATOM 5034 CE2 TYR A 636 -12.575 -3.645 19.553 1.00 95.72 C +ATOM 5035 OH TYR A 636 -14.020 -4.540 17.900 1.00 95.72 O +ATOM 5036 CZ TYR A 636 -12.775 -4.208 18.280 1.00 95.72 C +ATOM 5037 N PRO A 637 -8.998 -6.804 19.374 1.00 95.69 N +ATOM 5038 CA PRO A 637 -10.140 -6.873 20.302 1.00 95.69 C +ATOM 5039 C PRO A 637 -9.842 -7.470 21.690 1.00 95.69 C +ATOM 5040 CB PRO A 637 -11.177 -7.721 19.562 1.00 95.69 C +ATOM 5041 O PRO A 637 -10.733 -7.475 22.539 1.00 95.69 O +ATOM 5042 CG PRO A 637 -10.296 -8.737 18.843 1.00 95.69 C +ATOM 5043 CD PRO A 637 -9.079 -7.912 18.428 1.00 95.69 C +ATOM 5044 N HIS A 638 -8.623 -7.943 21.958 1.00 94.25 N +ATOM 5045 CA HIS A 638 -8.267 -8.582 23.232 1.00 94.25 C +ATOM 5046 C HIS A 638 -8.672 -7.737 24.457 1.00 94.25 C +ATOM 5047 CB HIS A 638 -6.757 -8.871 23.235 1.00 94.25 C +ATOM 5048 O HIS A 638 -9.294 -8.239 25.393 1.00 94.25 O +ATOM 5049 CG HIS A 638 -6.285 -9.562 24.484 1.00 94.25 C +ATOM 5050 CD2 HIS A 638 -5.994 -10.893 24.613 1.00 94.25 C +ATOM 5051 ND1 HIS A 638 -6.108 -8.980 25.719 1.00 94.25 N +ATOM 5052 CE1 HIS A 638 -5.734 -9.942 26.577 1.00 94.25 C +ATOM 5053 NE2 HIS A 638 -5.622 -11.120 25.946 1.00 94.25 N +ATOM 5054 N CYS A 639 -8.382 -6.433 24.436 1.00 94.42 N +ATOM 5055 CA CYS A 639 -8.609 -5.520 25.560 1.00 94.42 C +ATOM 5056 C CYS A 639 -10.078 -5.235 25.902 1.00 94.42 C +ATOM 5057 CB CYS A 639 -7.851 -4.220 25.273 1.00 94.42 C +ATOM 5058 O CYS A 639 -10.346 -4.661 26.957 1.00 94.42 O +ATOM 5059 SG CYS A 639 -8.551 -3.303 23.865 1.00 94.42 S +ATOM 5060 N VAL A 640 -11.018 -5.593 25.022 1.00 94.94 N +ATOM 5061 CA VAL A 640 -12.458 -5.400 25.259 1.00 94.94 C +ATOM 5062 C VAL A 640 -13.191 -6.693 25.611 1.00 94.94 C +ATOM 5063 CB VAL A 640 -13.144 -4.683 24.085 1.00 94.94 C +ATOM 5064 O VAL A 640 -14.301 -6.629 26.132 1.00 94.94 O +ATOM 5065 CG1 VAL A 640 -12.606 -3.262 23.883 1.00 94.94 C +ATOM 5066 CG2 VAL A 640 -13.054 -5.424 22.748 1.00 94.94 C +ATOM 5067 N VAL A 641 -12.576 -7.847 25.341 1.00 93.64 N +ATOM 5068 CA VAL A 641 -13.124 -9.174 25.656 1.00 93.64 C +ATOM 5069 C VAL A 641 -12.594 -9.683 26.996 1.00 93.64 C +ATOM 5070 CB VAL A 641 -12.781 -10.164 24.524 1.00 93.64 C +ATOM 5071 O VAL A 641 -13.339 -10.271 27.777 1.00 93.64 O +ATOM 5072 CG1 VAL A 641 -13.261 -11.587 24.821 1.00 93.64 C +ATOM 5073 CG2 VAL A 641 -13.425 -9.736 23.198 1.00 93.64 C +ATOM 5074 N HIS A 642 -11.308 -9.460 27.270 1.00 91.69 N +ATOM 5075 CA HIS A 642 -10.633 -9.993 28.448 1.00 91.69 C +ATOM 5076 C HIS A 642 -10.476 -8.943 29.546 1.00 91.69 C +ATOM 5077 CB HIS A 642 -9.293 -10.611 28.032 1.00 91.69 C +ATOM 5078 O HIS A 642 -10.295 -7.753 29.283 1.00 91.69 O +ATOM 5079 CG HIS A 642 -9.478 -11.765 27.079 1.00 91.69 C +ATOM 5080 CD2 HIS A 642 -9.196 -11.783 25.739 1.00 91.69 C +ATOM 5081 ND1 HIS A 642 -10.057 -12.974 27.387 1.00 91.69 N +ATOM 5082 CE1 HIS A 642 -10.121 -13.703 26.262 1.00 91.69 C +ATOM 5083 NE2 HIS A 642 -9.613 -13.019 25.231 1.00 91.69 N +ATOM 5084 N GLU A 643 -10.501 -9.400 30.798 1.00 85.95 N +ATOM 5085 CA GLU A 643 -10.191 -8.548 31.940 1.00 85.95 C +ATOM 5086 C GLU A 643 -8.718 -8.119 31.882 1.00 85.95 C +ATOM 5087 CB GLU A 643 -10.566 -9.264 33.244 1.00 85.95 C +ATOM 5088 O GLU A 643 -7.810 -8.937 31.707 1.00 85.95 O +ATOM 5089 CG GLU A 643 -10.569 -8.305 34.445 1.00 85.95 C +ATOM 5090 CD GLU A 643 -11.175 -8.930 35.715 1.00 85.95 C +ATOM 5091 OE1 GLU A 643 -11.450 -8.152 36.656 1.00 85.95 O +ATOM 5092 OE2 GLU A 643 -11.377 -10.167 35.742 1.00 85.95 O +ATOM 5093 N LEU A 644 -8.487 -6.809 31.976 1.00 86.84 N +ATOM 5094 CA LEU A 644 -7.162 -6.224 31.829 1.00 86.84 C +ATOM 5095 C LEU A 644 -6.325 -6.475 33.091 1.00 86.84 C +ATOM 5096 CB LEU A 644 -7.301 -4.720 31.538 1.00 86.84 C +ATOM 5097 O LEU A 644 -6.726 -6.035 34.171 1.00 86.84 O +ATOM 5098 CG LEU A 644 -7.677 -4.425 30.075 1.00 86.84 C +ATOM 5099 CD1 LEU A 644 -8.200 -2.995 29.945 1.00 86.84 C +ATOM 5100 CD2 LEU A 644 -6.449 -4.565 29.176 1.00 86.84 C +ATOM 5101 N PRO A 645 -5.146 -7.116 32.983 1.00 85.67 N +ATOM 5102 CA PRO A 645 -4.254 -7.260 34.124 1.00 85.67 C +ATOM 5103 C PRO A 645 -3.677 -5.901 34.541 1.00 85.67 C +ATOM 5104 CB PRO A 645 -3.170 -8.241 33.669 1.00 85.67 C +ATOM 5105 O PRO A 645 -3.556 -4.979 33.727 1.00 85.67 O +ATOM 5106 CG PRO A 645 -3.098 -8.012 32.160 1.00 85.67 C +ATOM 5107 CD PRO A 645 -4.540 -7.676 31.782 1.00 85.67 C +ATOM 5108 N GLU A 646 -3.259 -5.785 35.805 1.00 83.97 N +ATOM 5109 CA GLU A 646 -2.505 -4.617 36.257 1.00 83.97 C +ATOM 5110 C GLU A 646 -1.190 -4.506 35.478 1.00 83.97 C +ATOM 5111 CB GLU A 646 -2.225 -4.647 37.767 1.00 83.97 C +ATOM 5112 O GLU A 646 -0.341 -5.400 35.493 1.00 83.97 O +ATOM 5113 CG GLU A 646 -3.468 -4.306 38.604 1.00 83.97 C +ATOM 5114 CD GLU A 646 -3.153 -4.111 40.099 1.00 83.97 C +ATOM 5115 OE1 GLU A 646 -4.064 -3.642 40.818 1.00 83.97 O +ATOM 5116 OE2 GLU A 646 -2.007 -4.396 40.518 1.00 83.97 O +ATOM 5117 N LEU A 647 -1.019 -3.384 34.779 1.00 87.55 N +ATOM 5118 CA LEU A 647 0.209 -3.102 34.049 1.00 87.55 C +ATOM 5119 C LEU A 647 1.330 -2.766 35.031 1.00 87.55 C +ATOM 5120 CB LEU A 647 -0.021 -1.958 33.049 1.00 87.55 C +ATOM 5121 O LEU A 647 1.228 -1.828 35.820 1.00 87.55 O +ATOM 5122 CG LEU A 647 -0.864 -2.365 31.829 1.00 87.55 C +ATOM 5123 CD1 LEU A 647 -1.314 -1.103 31.091 1.00 87.55 C +ATOM 5124 CD2 LEU A 647 -0.068 -3.224 30.842 1.00 87.55 C +ATOM 5125 N THR A 648 2.444 -3.479 34.914 1.00 87.75 N +ATOM 5126 CA THR A 648 3.690 -3.178 35.628 1.00 87.75 C +ATOM 5127 C THR A 648 4.760 -2.701 34.648 1.00 87.75 C +ATOM 5128 CB THR A 648 4.183 -4.380 36.447 1.00 87.75 C +ATOM 5129 O THR A 648 4.705 -3.003 33.453 1.00 87.75 O +ATOM 5130 CG2 THR A 648 3.112 -4.934 37.386 1.00 87.75 C +ATOM 5131 OG1 THR A 648 4.613 -5.412 35.590 1.00 87.75 O +ATOM 5132 N ALA A 649 5.769 -1.971 35.134 1.00 85.33 N +ATOM 5133 CA ALA A 649 6.899 -1.562 34.292 1.00 85.33 C +ATOM 5134 C ALA A 649 7.608 -2.782 33.670 1.00 85.33 C +ATOM 5135 CB ALA A 649 7.857 -0.717 35.138 1.00 85.33 C +ATOM 5136 O ALA A 649 7.958 -2.765 32.495 1.00 85.33 O +ATOM 5137 N GLU A 650 7.713 -3.871 34.431 1.00 83.64 N +ATOM 5138 CA GLU A 650 8.295 -5.145 33.999 1.00 83.64 C +ATOM 5139 C GLU A 650 7.493 -5.782 32.854 1.00 83.64 C +ATOM 5140 CB GLU A 650 8.319 -6.088 35.210 1.00 83.64 C +ATOM 5141 O GLU A 650 8.078 -6.251 31.879 1.00 83.64 O +ATOM 5142 CG GLU A 650 9.266 -5.595 36.324 1.00 83.64 C +ATOM 5143 CD GLU A 650 8.908 -6.111 37.728 1.00 83.64 C +ATOM 5144 OE1 GLU A 650 9.617 -5.697 38.674 1.00 83.64 O +ATOM 5145 OE2 GLU A 650 7.912 -6.856 37.862 1.00 83.64 O +ATOM 5146 N SER A 651 6.155 -5.741 32.924 1.00 83.40 N +ATOM 5147 CA SER A 651 5.290 -6.259 31.854 1.00 83.40 C +ATOM 5148 C SER A 651 5.446 -5.482 30.539 1.00 83.40 C +ATOM 5149 CB SER A 651 3.825 -6.286 32.309 1.00 83.40 C +ATOM 5150 O SER A 651 5.409 -6.078 29.463 1.00 83.40 O +ATOM 5151 OG SER A 651 3.257 -4.991 32.403 1.00 83.40 O +ATOM 5152 N LEU A 652 5.688 -4.167 30.614 1.00 83.35 N +ATOM 5153 CA LEU A 652 5.940 -3.324 29.441 1.00 83.35 C +ATOM 5154 C LEU A 652 7.326 -3.578 28.835 1.00 83.35 C +ATOM 5155 CB LEU A 652 5.802 -1.841 29.827 1.00 83.35 C +ATOM 5156 O LEU A 652 7.475 -3.536 27.616 1.00 83.35 O +ATOM 5157 CG LEU A 652 4.379 -1.388 30.191 1.00 83.35 C +ATOM 5158 CD1 LEU A 652 4.429 0.055 30.692 1.00 83.35 C +ATOM 5159 CD2 LEU A 652 3.443 -1.415 28.984 1.00 83.35 C +ATOM 5160 N GLU A 653 8.336 -3.838 29.668 1.00 78.59 N +ATOM 5161 CA GLU A 653 9.707 -4.100 29.217 1.00 78.59 C +ATOM 5162 C GLU A 653 9.885 -5.502 28.623 1.00 78.59 C +ATOM 5163 CB GLU A 653 10.690 -3.899 30.379 1.00 78.59 C +ATOM 5164 O GLU A 653 10.661 -5.674 27.679 1.00 78.59 O +ATOM 5165 CG GLU A 653 10.884 -2.413 30.717 1.00 78.59 C +ATOM 5166 CD GLU A 653 11.904 -2.165 31.841 1.00 78.59 C +ATOM 5167 OE1 GLU A 653 12.095 -0.971 32.175 1.00 78.59 O +ATOM 5168 OE2 GLU A 653 12.535 -3.133 32.324 1.00 78.59 O +ATOM 5169 N ALA A 654 9.160 -6.502 29.136 1.00 74.10 N +ATOM 5170 CA ALA A 654 9.217 -7.867 28.617 1.00 74.10 C +ATOM 5171 C ALA A 654 8.812 -7.926 27.130 1.00 74.10 C +ATOM 5172 CB ALA A 654 8.326 -8.752 29.498 1.00 74.10 C +ATOM 5173 O ALA A 654 9.472 -8.604 26.326 1.00 74.10 O +ATOM 5174 N GLY A 655 7.779 -7.155 26.762 1.00 70.85 N +ATOM 5175 CA GLY A 655 7.195 -7.099 25.423 1.00 70.85 C +ATOM 5176 C GLY A 655 6.764 -8.473 24.895 1.00 70.85 C +ATOM 5177 O GLY A 655 6.763 -9.470 25.614 1.00 70.85 O +ATOM 5178 N ASP A 656 6.419 -8.546 23.610 1.00 74.09 N +ATOM 5179 CA ASP A 656 5.987 -9.808 23.001 1.00 74.09 C +ATOM 5180 C ASP A 656 7.160 -10.790 22.781 1.00 74.09 C +ATOM 5181 CB ASP A 656 5.201 -9.508 21.715 1.00 74.09 C +ATOM 5182 O ASP A 656 8.320 -10.384 22.641 1.00 74.09 O +ATOM 5183 CG ASP A 656 4.215 -10.617 21.337 1.00 74.09 C +ATOM 5184 OD1 ASP A 656 4.251 -11.685 21.986 1.00 74.09 O +ATOM 5185 OD2 ASP A 656 3.488 -10.394 20.349 1.00 74.09 O +ATOM 5186 N SER A 657 6.875 -12.093 22.729 1.00 76.64 N +ATOM 5187 CA SER A 657 7.872 -13.169 22.554 1.00 76.64 C +ATOM 5188 C SER A 657 8.354 -13.324 21.102 1.00 76.64 C +ATOM 5189 CB SER A 657 7.319 -14.500 23.069 1.00 76.64 C +ATOM 5190 O SER A 657 9.187 -14.180 20.803 1.00 76.64 O +ATOM 5191 OG SER A 657 6.944 -14.381 24.426 1.00 76.64 O +ATOM 5192 N ASN A 658 7.842 -12.492 20.193 1.00 83.24 N +ATOM 5193 CA ASN A 658 8.155 -12.540 18.771 1.00 83.24 C +ATOM 5194 C ASN A 658 9.624 -12.197 18.484 1.00 83.24 C +ATOM 5195 CB ASN A 658 7.174 -11.630 18.009 1.00 83.24 C +ATOM 5196 O ASN A 658 10.193 -11.255 19.037 1.00 83.24 O +ATOM 5197 CG ASN A 658 5.768 -12.204 17.999 1.00 83.24 C +ATOM 5198 ND2 ASN A 658 4.754 -11.378 18.006 1.00 83.24 N +ATOM 5199 OD1 ASN A 658 5.578 -13.407 17.976 1.00 83.24 O +ATOM 5200 N GLN A 659 10.229 -12.942 17.553 1.00 85.55 N +ATOM 5201 CA GLN A 659 11.618 -12.723 17.127 1.00 85.55 C +ATOM 5202 C GLN A 659 11.801 -11.403 16.366 1.00 85.55 C +ATOM 5203 CB GLN A 659 12.077 -13.877 16.224 1.00 85.55 C +ATOM 5204 O GLN A 659 12.905 -10.865 16.308 1.00 85.55 O +ATOM 5205 CG GLN A 659 12.120 -15.238 16.933 1.00 85.55 C +ATOM 5206 CD GLN A 659 12.636 -16.345 16.016 1.00 85.55 C +ATOM 5207 NE2 GLN A 659 12.365 -17.592 16.327 1.00 85.55 N +ATOM 5208 OE1 GLN A 659 13.291 -16.114 15.012 1.00 85.55 O +ATOM 5209 N PHE A 660 10.733 -10.893 15.754 1.00 91.19 N +ATOM 5210 CA PHE A 660 10.730 -9.669 14.967 1.00 91.19 C +ATOM 5211 C PHE A 660 9.362 -8.977 15.036 1.00 91.19 C +ATOM 5212 CB PHE A 660 11.125 -9.993 13.514 1.00 91.19 C +ATOM 5213 O PHE A 660 8.333 -9.605 15.274 1.00 91.19 O +ATOM 5214 CG PHE A 660 10.197 -10.966 12.810 1.00 91.19 C +ATOM 5215 CD1 PHE A 660 10.480 -12.346 12.791 1.00 91.19 C +ATOM 5216 CD2 PHE A 660 9.004 -10.496 12.234 1.00 91.19 C +ATOM 5217 CE1 PHE A 660 9.582 -13.245 12.192 1.00 91.19 C +ATOM 5218 CE2 PHE A 660 8.078 -11.401 11.694 1.00 91.19 C +ATOM 5219 CZ PHE A 660 8.375 -12.773 11.653 1.00 91.19 C +ATOM 5220 N CYS A 661 9.353 -7.678 14.760 1.00 93.44 N +ATOM 5221 CA CYS A 661 8.168 -6.871 14.522 1.00 93.44 C +ATOM 5222 C CYS A 661 7.784 -6.960 13.039 1.00 93.44 C +ATOM 5223 CB CYS A 661 8.466 -5.436 14.980 1.00 93.44 C +ATOM 5224 O CYS A 661 8.535 -6.513 12.160 1.00 93.44 O +ATOM 5225 SG CYS A 661 7.085 -4.339 14.550 1.00 93.44 S +ATOM 5226 N TRP A 662 6.608 -7.532 12.761 1.00 94.57 N +ATOM 5227 CA TRP A 662 6.102 -7.732 11.399 1.00 94.57 C +ATOM 5228 C TRP A 662 6.049 -6.412 10.620 1.00 94.57 C +ATOM 5229 CB TRP A 662 4.731 -8.422 11.455 1.00 94.57 C +ATOM 5230 O TRP A 662 6.597 -6.335 9.518 1.00 94.57 O +ATOM 5231 CG TRP A 662 4.206 -8.881 10.128 1.00 94.57 C +ATOM 5232 CD1 TRP A 662 4.186 -10.159 9.686 1.00 94.57 C +ATOM 5233 CD2 TRP A 662 3.558 -8.093 9.080 1.00 94.57 C +ATOM 5234 CE2 TRP A 662 3.207 -8.967 8.009 1.00 94.57 C +ATOM 5235 CE3 TRP A 662 3.215 -6.731 8.930 1.00 94.57 C +ATOM 5236 NE1 TRP A 662 3.626 -10.211 8.423 1.00 94.57 N +ATOM 5237 CH2 TRP A 662 2.257 -7.154 6.722 1.00 94.57 C +ATOM 5238 CZ2 TRP A 662 2.555 -8.519 6.852 1.00 94.57 C +ATOM 5239 CZ3 TRP A 662 2.607 -6.264 7.751 1.00 94.57 C +ATOM 5240 N ARG A 663 5.518 -5.335 11.229 1.00 95.39 N +ATOM 5241 CA ARG A 663 5.444 -3.987 10.625 1.00 95.39 C +ATOM 5242 C ARG A 663 6.795 -3.494 10.130 1.00 95.39 C +ATOM 5243 CB ARG A 663 4.952 -2.943 11.640 1.00 95.39 C +ATOM 5244 O ARG A 663 6.904 -2.983 9.013 1.00 95.39 O +ATOM 5245 CG ARG A 663 3.539 -3.148 12.186 1.00 95.39 C +ATOM 5246 CD ARG A 663 3.216 -1.981 13.136 1.00 95.39 C +ATOM 5247 NE ARG A 663 3.926 -2.105 14.418 1.00 95.39 N +ATOM 5248 NH1 ARG A 663 2.592 -3.751 15.332 1.00 95.39 N +ATOM 5249 NH2 ARG A 663 4.367 -2.916 16.449 1.00 95.39 N +ATOM 5250 CZ ARG A 663 3.611 -2.931 15.392 1.00 95.39 C +ATOM 5251 N ASN A 664 7.825 -3.647 10.957 1.00 96.32 N +ATOM 5252 CA ASN A 664 9.156 -3.113 10.689 1.00 96.32 C +ATOM 5253 C ASN A 664 9.845 -3.908 9.579 1.00 96.32 C +ATOM 5254 CB ASN A 664 9.959 -3.088 12.005 1.00 96.32 C +ATOM 5255 O ASN A 664 10.445 -3.316 8.677 1.00 96.32 O +ATOM 5256 CG ASN A 664 9.417 -2.055 12.982 1.00 96.32 C +ATOM 5257 ND2 ASN A 664 9.911 -2.015 14.194 1.00 96.32 N +ATOM 5258 OD1 ASN A 664 8.550 -1.267 12.650 1.00 96.32 O +ATOM 5259 N LEU A 665 9.715 -5.236 9.594 1.00 96.04 N +ATOM 5260 CA LEU A 665 10.262 -6.100 8.550 1.00 96.04 C +ATOM 5261 C LEU A 665 9.545 -5.897 7.206 1.00 96.04 C +ATOM 5262 CB LEU A 665 10.199 -7.548 9.050 1.00 96.04 C +ATOM 5263 O LEU A 665 10.208 -5.706 6.182 1.00 96.04 O +ATOM 5264 CG LEU A 665 10.830 -8.594 8.116 1.00 96.04 C +ATOM 5265 CD1 LEU A 665 12.252 -8.244 7.660 1.00 96.04 C +ATOM 5266 CD2 LEU A 665 10.908 -9.908 8.886 1.00 96.04 C +ATOM 5267 N PHE A 666 8.211 -5.843 7.216 1.00 97.03 N +ATOM 5268 CA PHE A 666 7.387 -5.524 6.049 1.00 97.03 C +ATOM 5269 C PHE A 666 7.762 -4.163 5.445 1.00 97.03 C +ATOM 5270 CB PHE A 666 5.913 -5.561 6.468 1.00 97.03 C +ATOM 5271 O PHE A 666 8.047 -4.069 4.247 1.00 97.03 O +ATOM 5272 CG PHE A 666 4.956 -5.133 5.377 1.00 97.03 C +ATOM 5273 CD1 PHE A 666 4.445 -3.825 5.374 1.00 97.03 C +ATOM 5274 CD2 PHE A 666 4.547 -6.046 4.389 1.00 97.03 C +ATOM 5275 CE1 PHE A 666 3.470 -3.452 4.435 1.00 97.03 C +ATOM 5276 CE2 PHE A 666 3.622 -5.648 3.409 1.00 97.03 C +ATOM 5277 CZ PHE A 666 3.058 -4.363 3.447 1.00 97.03 C +ATOM 5278 N SER A 667 7.875 -3.129 6.285 1.00 97.93 N +ATOM 5279 CA SER A 667 8.309 -1.786 5.884 1.00 97.93 C +ATOM 5280 C SER A 667 9.691 -1.796 5.236 1.00 97.93 C +ATOM 5281 CB SER A 667 8.372 -0.865 7.100 1.00 97.93 C +ATOM 5282 O SER A 667 9.880 -1.241 4.153 1.00 97.93 O +ATOM 5283 OG SER A 667 7.086 -0.668 7.628 1.00 97.93 O +ATOM 5284 N CYS A 668 10.666 -2.473 5.852 1.00 97.98 N +ATOM 5285 CA CYS A 668 12.016 -2.585 5.302 1.00 97.98 C +ATOM 5286 C CYS A 668 12.004 -3.238 3.914 1.00 97.98 C +ATOM 5287 CB CYS A 668 12.898 -3.401 6.257 1.00 97.98 C +ATOM 5288 O CYS A 668 12.629 -2.732 2.977 1.00 97.98 O +ATOM 5289 SG CYS A 668 13.273 -2.434 7.738 1.00 97.98 S +ATOM 5290 N ILE A 669 11.271 -4.342 3.761 1.00 97.47 N +ATOM 5291 CA ILE A 669 11.130 -5.028 2.476 1.00 97.47 C +ATOM 5292 C ILE A 669 10.498 -4.088 1.444 1.00 97.47 C +ATOM 5293 CB ILE A 669 10.342 -6.344 2.662 1.00 97.47 C +ATOM 5294 O ILE A 669 11.024 -3.967 0.336 1.00 97.47 O +ATOM 5295 CG1 ILE A 669 11.212 -7.366 3.427 1.00 97.47 C +ATOM 5296 CG2 ILE A 669 9.916 -6.925 1.302 1.00 97.47 C +ATOM 5297 CD1 ILE A 669 10.424 -8.567 3.958 1.00 97.47 C +ATOM 5298 N ASN A 670 9.427 -3.375 1.791 1.00 98.32 N +ATOM 5299 CA ASN A 670 8.758 -2.448 0.879 1.00 98.32 C +ATOM 5300 C ASN A 670 9.665 -1.308 0.428 1.00 98.32 C +ATOM 5301 CB ASN A 670 7.497 -1.891 1.545 1.00 98.32 C +ATOM 5302 O ASN A 670 9.782 -1.063 -0.773 1.00 98.32 O +ATOM 5303 CG ASN A 670 6.389 -2.906 1.640 1.00 98.32 C +ATOM 5304 ND2 ASN A 670 5.323 -2.555 2.302 1.00 98.32 N +ATOM 5305 OD1 ASN A 670 6.475 -3.991 1.086 1.00 98.32 O +ATOM 5306 N LEU A 671 10.369 -0.661 1.357 1.00 98.49 N +ATOM 5307 CA LEU A 671 11.297 0.424 1.041 1.00 98.49 C +ATOM 5308 C LEU A 671 12.435 -0.061 0.128 1.00 98.49 C +ATOM 5309 CB LEU A 671 11.826 1.037 2.348 1.00 98.49 C +ATOM 5310 O LEU A 671 12.765 0.602 -0.856 1.00 98.49 O +ATOM 5311 CG LEU A 671 10.769 1.755 3.214 1.00 98.49 C +ATOM 5312 CD1 LEU A 671 11.418 2.189 4.528 1.00 98.49 C +ATOM 5313 CD2 LEU A 671 10.164 2.987 2.542 1.00 98.49 C +ATOM 5314 N LEU A 672 12.983 -1.258 0.363 1.00 98.41 N +ATOM 5315 CA LEU A 672 13.978 -1.858 -0.536 1.00 98.41 C +ATOM 5316 C LEU A 672 13.399 -2.162 -1.922 1.00 98.41 C +ATOM 5317 CB LEU A 672 14.533 -3.145 0.088 1.00 98.41 C +ATOM 5318 O LEU A 672 14.085 -1.976 -2.929 1.00 98.41 O +ATOM 5319 CG LEU A 672 15.469 -2.893 1.275 1.00 98.41 C +ATOM 5320 CD1 LEU A 672 15.640 -4.196 2.046 1.00 98.41 C +ATOM 5321 CD2 LEU A 672 16.845 -2.391 0.830 1.00 98.41 C +ATOM 5322 N ARG A 673 12.140 -2.610 -2.001 1.00 98.07 N +ATOM 5323 CA ARG A 673 11.435 -2.866 -3.268 1.00 98.07 C +ATOM 5324 C ARG A 673 11.179 -1.585 -4.052 1.00 98.07 C +ATOM 5325 CB ARG A 673 10.105 -3.587 -2.998 1.00 98.07 C +ATOM 5326 O ARG A 673 11.372 -1.595 -5.270 1.00 98.07 O +ATOM 5327 CG ARG A 673 10.334 -5.033 -2.569 1.00 98.07 C +ATOM 5328 CD ARG A 673 9.041 -5.755 -2.169 1.00 98.07 C +ATOM 5329 NE ARG A 673 8.443 -6.473 -3.313 1.00 98.07 N +ATOM 5330 NH1 ARG A 673 6.279 -6.706 -2.520 1.00 98.07 N +ATOM 5331 NH2 ARG A 673 6.927 -7.885 -4.247 1.00 98.07 N +ATOM 5332 CZ ARG A 673 7.232 -7.001 -3.341 1.00 98.07 C +ATOM 5333 N ILE A 674 10.781 -0.510 -3.374 1.00 98.75 N +ATOM 5334 CA ILE A 674 10.627 0.830 -3.955 1.00 98.75 C +ATOM 5335 C ILE A 674 11.976 1.287 -4.508 1.00 98.75 C +ATOM 5336 CB ILE A 674 10.060 1.821 -2.911 1.00 98.75 C +ATOM 5337 O ILE A 674 12.079 1.562 -5.701 1.00 98.75 O +ATOM 5338 CG1 ILE A 674 8.598 1.460 -2.570 1.00 98.75 C +ATOM 5339 CG2 ILE A 674 10.136 3.270 -3.431 1.00 98.75 C +ATOM 5340 CD1 ILE A 674 8.107 2.097 -1.267 1.00 98.75 C +ATOM 5341 N LEU A 675 13.037 1.244 -3.697 1.00 98.34 N +ATOM 5342 CA LEU A 675 14.378 1.648 -4.121 1.00 98.34 C +ATOM 5343 C LEU A 675 14.869 0.847 -5.339 1.00 98.34 C +ATOM 5344 CB LEU A 675 15.323 1.504 -2.914 1.00 98.34 C +ATOM 5345 O LEU A 675 15.450 1.406 -6.270 1.00 98.34 O +ATOM 5346 CG LEU A 675 16.707 2.140 -3.118 1.00 98.34 C +ATOM 5347 CD1 LEU A 675 16.579 3.632 -3.421 1.00 98.34 C +ATOM 5348 CD2 LEU A 675 17.551 1.985 -1.853 1.00 98.34 C +ATOM 5349 N ASN A 676 14.578 -0.458 -5.378 1.00 98.02 N +ATOM 5350 CA ASN A 676 14.883 -1.309 -6.528 1.00 98.02 C +ATOM 5351 C ASN A 676 14.100 -0.880 -7.776 1.00 98.02 C +ATOM 5352 CB ASN A 676 14.588 -2.779 -6.173 1.00 98.02 C +ATOM 5353 O ASN A 676 14.664 -0.818 -8.861 1.00 98.02 O +ATOM 5354 CG ASN A 676 15.627 -3.719 -6.740 1.00 98.02 C +ATOM 5355 ND2 ASN A 676 16.644 -4.008 -5.971 1.00 98.02 N +ATOM 5356 OD1 ASN A 676 15.520 -4.252 -7.834 1.00 98.02 O +ATOM 5357 N LYS A 677 12.804 -0.572 -7.644 1.00 97.87 N +ATOM 5358 CA LYS A 677 11.970 -0.102 -8.759 1.00 97.87 C +ATOM 5359 C LYS A 677 12.448 1.230 -9.323 1.00 97.87 C +ATOM 5360 CB LYS A 677 10.513 0.029 -8.308 1.00 97.87 C +ATOM 5361 O LYS A 677 12.467 1.355 -10.542 1.00 97.87 O +ATOM 5362 CG LYS A 677 9.784 -1.310 -8.391 1.00 97.87 C +ATOM 5363 CD LYS A 677 8.419 -1.167 -7.718 1.00 97.87 C +ATOM 5364 CE LYS A 677 7.479 -2.292 -8.133 1.00 97.87 C +ATOM 5365 NZ LYS A 677 6.841 -1.993 -9.441 1.00 97.87 N +ATOM 5366 N LEU A 678 12.843 2.168 -8.463 1.00 97.92 N +ATOM 5367 CA LEU A 678 13.321 3.485 -8.882 1.00 97.92 C +ATOM 5368 C LEU A 678 14.641 3.395 -9.655 1.00 97.92 C +ATOM 5369 CB LEU A 678 13.478 4.403 -7.654 1.00 97.92 C +ATOM 5370 O LEU A 678 14.823 4.125 -10.620 1.00 97.92 O +ATOM 5371 CG LEU A 678 12.175 4.746 -6.903 1.00 97.92 C +ATOM 5372 CD1 LEU A 678 12.493 5.671 -5.730 1.00 97.92 C +ATOM 5373 CD2 LEU A 678 11.132 5.415 -7.795 1.00 97.92 C +ATOM 5374 N THR A 679 15.550 2.503 -9.253 1.00 96.08 N +ATOM 5375 CA THR A 679 16.925 2.443 -9.792 1.00 96.08 C +ATOM 5376 C THR A 679 17.124 1.427 -10.914 1.00 96.08 C +ATOM 5377 CB THR A 679 17.927 2.167 -8.665 1.00 96.08 C +ATOM 5378 O THR A 679 18.067 1.537 -11.698 1.00 96.08 O +ATOM 5379 CG2 THR A 679 17.961 3.329 -7.664 1.00 96.08 C +ATOM 5380 OG1 THR A 679 17.572 0.986 -7.969 1.00 96.08 O +ATOM 5381 N LYS A 680 16.242 0.431 -11.027 1.00 92.74 N +ATOM 5382 CA LYS A 680 16.378 -0.656 -11.998 1.00 92.74 C +ATOM 5383 C LYS A 680 16.445 -0.122 -13.434 1.00 92.74 C +ATOM 5384 CB LYS A 680 15.221 -1.639 -11.786 1.00 92.74 C +ATOM 5385 O LYS A 680 15.461 0.403 -13.942 1.00 92.74 O +ATOM 5386 CG LYS A 680 15.248 -2.784 -12.790 1.00 92.74 C +ATOM 5387 CD LYS A 680 14.067 -3.723 -12.567 1.00 92.74 C +ATOM 5388 CE LYS A 680 14.187 -4.874 -13.563 1.00 92.74 C +ATOM 5389 NZ LYS A 680 12.950 -5.685 -13.589 1.00 92.74 N +ATOM 5390 N TRP A 681 17.574 -0.378 -14.100 1.00 84.67 N +ATOM 5391 CA TRP A 681 17.866 0.049 -15.480 1.00 84.67 C +ATOM 5392 C TRP A 681 17.880 1.564 -15.687 1.00 84.67 C +ATOM 5393 CB TRP A 681 16.979 -0.687 -16.502 1.00 84.67 C +ATOM 5394 O TRP A 681 17.659 2.032 -16.797 1.00 84.67 O +ATOM 5395 CG TRP A 681 17.133 -2.167 -16.453 1.00 84.67 C +ATOM 5396 CD1 TRP A 681 16.196 -3.060 -16.074 1.00 84.67 C +ATOM 5397 CD2 TRP A 681 18.309 -2.940 -16.813 1.00 84.67 C +ATOM 5398 CE2 TRP A 681 18.086 -4.286 -16.414 1.00 84.67 C +ATOM 5399 CE3 TRP A 681 19.546 -2.638 -17.417 1.00 84.67 C +ATOM 5400 NE1 TRP A 681 16.768 -4.318 -16.012 1.00 84.67 N +ATOM 5401 CH2 TRP A 681 20.303 -4.938 -17.121 1.00 84.67 C +ATOM 5402 CZ2 TRP A 681 19.092 -5.255 -16.484 1.00 84.67 C +ATOM 5403 CZ3 TRP A 681 20.517 -3.637 -17.604 1.00 84.67 C +ATOM 5404 N LYS A 682 18.155 2.328 -14.629 1.00 91.66 N +ATOM 5405 CA LYS A 682 18.348 3.773 -14.706 1.00 91.66 C +ATOM 5406 C LYS A 682 19.750 4.088 -14.208 1.00 91.66 C +ATOM 5407 CB LYS A 682 17.240 4.477 -13.906 1.00 91.66 C +ATOM 5408 O LYS A 682 20.007 4.045 -13.002 1.00 91.66 O +ATOM 5409 CG LYS A 682 15.816 4.216 -14.433 1.00 91.66 C +ATOM 5410 CD LYS A 682 15.558 4.778 -15.839 1.00 91.66 C +ATOM 5411 CE LYS A 682 14.089 4.548 -16.214 1.00 91.66 C +ATOM 5412 NZ LYS A 682 13.782 4.973 -17.600 1.00 91.66 N +ATOM 5413 N HIS A 683 20.668 4.349 -15.136 1.00 90.61 N +ATOM 5414 CA HIS A 683 22.070 4.609 -14.811 1.00 90.61 C +ATOM 5415 C HIS A 683 22.218 5.849 -13.932 1.00 90.61 C +ATOM 5416 CB HIS A 683 22.873 4.751 -16.099 1.00 90.61 C +ATOM 5417 O HIS A 683 22.834 5.754 -12.875 1.00 90.61 O +ATOM 5418 CG HIS A 683 22.975 3.467 -16.868 1.00 90.61 C +ATOM 5419 CD2 HIS A 683 23.633 2.344 -16.462 1.00 90.61 C +ATOM 5420 ND1 HIS A 683 22.450 3.214 -18.111 1.00 90.61 N +ATOM 5421 CE1 HIS A 683 22.818 1.966 -18.454 1.00 90.61 C +ATOM 5422 NE2 HIS A 683 23.536 1.383 -17.471 1.00 90.61 N +ATOM 5423 N SER A 684 21.537 6.948 -14.279 1.00 91.40 N +ATOM 5424 CA SER A 684 21.505 8.176 -13.470 1.00 91.40 C +ATOM 5425 C SER A 684 21.104 7.898 -12.013 1.00 91.40 C +ATOM 5426 CB SER A 684 20.531 9.182 -14.099 1.00 91.40 C +ATOM 5427 O SER A 684 21.831 8.213 -11.070 1.00 91.40 O +ATOM 5428 OG SER A 684 20.596 10.391 -13.380 1.00 91.40 O +ATOM 5429 N ARG A 685 19.992 7.182 -11.807 1.00 94.27 N +ATOM 5430 CA ARG A 685 19.472 6.854 -10.467 1.00 94.27 C +ATOM 5431 C ARG A 685 20.339 5.828 -9.728 1.00 94.27 C +ATOM 5432 CB ARG A 685 18.018 6.375 -10.582 1.00 94.27 C +ATOM 5433 O ARG A 685 20.425 5.862 -8.503 1.00 94.27 O +ATOM 5434 CG ARG A 685 17.099 7.393 -11.285 1.00 94.27 C +ATOM 5435 CD ARG A 685 15.708 6.792 -11.500 1.00 94.27 C +ATOM 5436 NE ARG A 685 14.908 7.570 -12.455 1.00 94.27 N +ATOM 5437 NH1 ARG A 685 13.021 6.230 -12.550 1.00 94.27 N +ATOM 5438 NH2 ARG A 685 13.180 8.027 -13.833 1.00 94.27 N +ATOM 5439 CZ ARG A 685 13.705 7.280 -12.915 1.00 94.27 C +ATOM 5440 N THR A 686 21.008 4.926 -10.446 1.00 94.32 N +ATOM 5441 CA THR A 686 21.998 4.011 -9.854 1.00 94.32 C +ATOM 5442 C THR A 686 23.253 4.769 -9.421 1.00 94.32 C +ATOM 5443 CB THR A 686 22.374 2.881 -10.818 1.00 94.32 C +ATOM 5444 O THR A 686 23.759 4.526 -8.328 1.00 94.32 O +ATOM 5445 CG2 THR A 686 23.287 1.855 -10.152 1.00 94.32 C +ATOM 5446 OG1 THR A 686 21.212 2.180 -11.204 1.00 94.32 O +ATOM 5447 N MET A 687 23.711 5.744 -10.208 1.00 91.56 N +ATOM 5448 CA MET A 687 24.803 6.640 -9.827 1.00 91.56 C +ATOM 5449 C MET A 687 24.457 7.465 -8.590 1.00 91.56 C +ATOM 5450 CB MET A 687 25.198 7.555 -10.998 1.00 91.56 C +ATOM 5451 O MET A 687 25.314 7.630 -7.725 1.00 91.56 O +ATOM 5452 CG MET A 687 26.053 6.814 -12.027 1.00 91.56 C +ATOM 5453 SD MET A 687 27.563 6.077 -11.347 1.00 91.56 S +ATOM 5454 CE MET A 687 28.484 7.557 -10.859 1.00 91.56 C +ATOM 5455 N MET A 688 23.198 7.884 -8.413 1.00 93.04 N +ATOM 5456 CA MET A 688 22.768 8.505 -7.154 1.00 93.04 C +ATOM 5457 C MET A 688 23.021 7.589 -5.944 1.00 93.04 C +ATOM 5458 CB MET A 688 21.288 8.912 -7.191 1.00 93.04 C +ATOM 5459 O MET A 688 23.503 8.064 -4.919 1.00 93.04 O +ATOM 5460 CG MET A 688 20.974 10.015 -8.205 1.00 93.04 C +ATOM 5461 SD MET A 688 19.214 10.448 -8.268 1.00 93.04 S +ATOM 5462 CE MET A 688 19.031 11.384 -6.725 1.00 93.04 C +ATOM 5463 N LEU A 689 22.772 6.273 -6.044 1.00 94.99 N +ATOM 5464 CA LEU A 689 23.080 5.327 -4.955 1.00 94.99 C +ATOM 5465 C LEU A 689 24.574 5.296 -4.607 1.00 94.99 C +ATOM 5466 CB LEU A 689 22.652 3.894 -5.325 1.00 94.99 C +ATOM 5467 O LEU A 689 24.929 5.173 -3.430 1.00 94.99 O +ATOM 5468 CG LEU A 689 21.151 3.640 -5.470 1.00 94.99 C +ATOM 5469 CD1 LEU A 689 20.936 2.200 -5.948 1.00 94.99 C +ATOM 5470 CD2 LEU A 689 20.438 3.797 -4.130 1.00 94.99 C +ATOM 5471 N VAL A 690 25.436 5.392 -5.620 1.00 93.18 N +ATOM 5472 CA VAL A 690 26.895 5.410 -5.456 1.00 93.18 C +ATOM 5473 C VAL A 690 27.333 6.717 -4.796 1.00 93.18 C +ATOM 5474 CB VAL A 690 27.605 5.194 -6.808 1.00 93.18 C +ATOM 5475 O VAL A 690 28.049 6.681 -3.795 1.00 93.18 O +ATOM 5476 CG1 VAL A 690 29.130 5.187 -6.648 1.00 93.18 C +ATOM 5477 CG2 VAL A 690 27.196 3.859 -7.445 1.00 93.18 C +ATOM 5478 N VAL A 691 26.825 7.858 -5.277 1.00 91.75 N +ATOM 5479 CA VAL A 691 27.082 9.196 -4.712 1.00 91.75 C +ATOM 5480 C VAL A 691 26.657 9.270 -3.242 1.00 91.75 C +ATOM 5481 CB VAL A 691 26.369 10.278 -5.551 1.00 91.75 C +ATOM 5482 O VAL A 691 27.415 9.752 -2.402 1.00 91.75 O +ATOM 5483 CG1 VAL A 691 26.417 11.666 -4.900 1.00 91.75 C +ATOM 5484 CG2 VAL A 691 27.016 10.409 -6.935 1.00 91.75 C +ATOM 5485 N PHE A 692 25.499 8.703 -2.892 1.00 94.21 N +ATOM 5486 CA PHE A 692 25.030 8.614 -1.504 1.00 94.21 C +ATOM 5487 C PHE A 692 25.718 7.519 -0.672 1.00 94.21 C +ATOM 5488 CB PHE A 692 23.497 8.493 -1.471 1.00 94.21 C +ATOM 5489 O PHE A 692 25.287 7.241 0.448 1.00 94.21 O +ATOM 5490 CG PHE A 692 22.772 9.779 -1.809 1.00 94.21 C +ATOM 5491 CD1 PHE A 692 22.945 10.913 -0.991 1.00 94.21 C +ATOM 5492 CD2 PHE A 692 21.915 9.852 -2.922 1.00 94.21 C +ATOM 5493 CE1 PHE A 692 22.298 12.120 -1.309 1.00 94.21 C +ATOM 5494 CE2 PHE A 692 21.278 11.061 -3.247 1.00 94.21 C +ATOM 5495 CZ PHE A 692 21.472 12.197 -2.443 1.00 94.21 C +ATOM 5496 N LYS A 693 26.786 6.888 -1.182 1.00 95.18 N +ATOM 5497 CA LYS A 693 27.553 5.834 -0.497 1.00 95.18 C +ATOM 5498 C LYS A 693 26.640 4.738 0.063 1.00 95.18 C +ATOM 5499 CB LYS A 693 28.484 6.443 0.571 1.00 95.18 C +ATOM 5500 O LYS A 693 26.770 4.327 1.217 1.00 95.18 O +ATOM 5501 CG LYS A 693 29.502 7.429 -0.018 1.00 95.18 C +ATOM 5502 CD LYS A 693 30.432 7.979 1.073 1.00 95.18 C +ATOM 5503 CE LYS A 693 31.441 8.937 0.429 1.00 95.18 C +ATOM 5504 NZ LYS A 693 32.354 9.555 1.425 1.00 95.18 N +ATOM 5505 N SER A 694 25.697 4.259 -0.749 1.00 96.94 N +ATOM 5506 CA SER A 694 24.684 3.312 -0.276 1.00 96.94 C +ATOM 5507 C SER A 694 25.235 1.911 0.015 1.00 96.94 C +ATOM 5508 CB SER A 694 23.520 3.232 -1.258 1.00 96.94 C +ATOM 5509 O SER A 694 24.694 1.205 0.866 1.00 96.94 O +ATOM 5510 OG SER A 694 23.822 2.401 -2.345 1.00 96.94 O +ATOM 5511 N ALA A 695 26.326 1.495 -0.640 1.00 96.37 N +ATOM 5512 CA ALA A 695 26.826 0.122 -0.552 1.00 96.37 C +ATOM 5513 C ALA A 695 27.169 -0.339 0.887 1.00 96.37 C +ATOM 5514 CB ALA A 695 27.966 -0.073 -1.562 1.00 96.37 C +ATOM 5515 O ALA A 695 26.715 -1.418 1.271 1.00 96.37 O +ATOM 5516 N PRO A 696 27.879 0.436 1.736 1.00 95.58 N +ATOM 5517 CA PRO A 696 28.069 0.084 3.146 1.00 95.58 C +ATOM 5518 C PRO A 696 26.764 -0.016 3.948 1.00 95.58 C +ATOM 5519 CB PRO A 696 28.975 1.176 3.727 1.00 95.58 C +ATOM 5520 O PRO A 696 26.632 -0.910 4.784 1.00 95.58 O +ATOM 5521 CG PRO A 696 29.738 1.696 2.513 1.00 95.58 C +ATOM 5522 CD PRO A 696 28.705 1.584 1.398 1.00 95.58 C +ATOM 5523 N ILE A 697 25.797 0.873 3.689 1.00 96.61 N +ATOM 5524 CA ILE A 697 24.489 0.887 4.364 1.00 96.61 C +ATOM 5525 C ILE A 697 23.739 -0.410 4.041 1.00 96.61 C +ATOM 5526 CB ILE A 697 23.672 2.142 3.958 1.00 96.61 C +ATOM 5527 O ILE A 697 23.345 -1.154 4.939 1.00 96.61 O +ATOM 5528 CG1 ILE A 697 24.421 3.448 4.315 1.00 96.61 C +ATOM 5529 CG2 ILE A 697 22.290 2.107 4.630 1.00 96.61 C +ATOM 5530 CD1 ILE A 697 23.779 4.717 3.737 1.00 96.61 C +ATOM 5531 N LEU A 698 23.639 -0.728 2.751 1.00 97.16 N +ATOM 5532 CA LEU A 698 22.999 -1.935 2.238 1.00 97.16 C +ATOM 5533 C LEU A 698 23.718 -3.208 2.707 1.00 97.16 C +ATOM 5534 CB LEU A 698 22.972 -1.823 0.705 1.00 97.16 C +ATOM 5535 O LEU A 698 23.070 -4.155 3.141 1.00 97.16 O +ATOM 5536 CG LEU A 698 22.016 -0.745 0.160 1.00 97.16 C +ATOM 5537 CD1 LEU A 698 22.202 -0.673 -1.353 1.00 97.16 C +ATOM 5538 CD2 LEU A 698 20.545 -1.039 0.462 1.00 97.16 C +ATOM 5539 N LYS A 699 25.057 -3.229 2.717 1.00 94.86 N +ATOM 5540 CA LYS A 699 25.829 -4.377 3.216 1.00 94.86 C +ATOM 5541 C LYS A 699 25.530 -4.671 4.689 1.00 94.86 C +ATOM 5542 CB LYS A 699 27.329 -4.146 2.974 1.00 94.86 C +ATOM 5543 O LYS A 699 25.434 -5.838 5.056 1.00 94.86 O +ATOM 5544 CG LYS A 699 28.168 -5.387 3.327 1.00 94.86 C +ATOM 5545 CD LYS A 699 29.669 -5.133 3.145 1.00 94.86 C +ATOM 5546 CE LYS A 699 30.463 -6.355 3.629 1.00 94.86 C +ATOM 5547 NZ LYS A 699 31.929 -6.123 3.609 1.00 94.86 N +ATOM 5548 N ARG A 700 25.345 -3.647 5.534 1.00 93.66 N +ATOM 5549 CA ARG A 700 24.923 -3.856 6.932 1.00 93.66 C +ATOM 5550 C ARG A 700 23.513 -4.433 7.026 1.00 93.66 C +ATOM 5551 CB ARG A 700 25.019 -2.559 7.743 1.00 93.66 C +ATOM 5552 O ARG A 700 23.277 -5.262 7.900 1.00 93.66 O +ATOM 5553 CG ARG A 700 26.474 -2.157 8.024 1.00 93.66 C +ATOM 5554 CD ARG A 700 26.558 -0.969 8.989 1.00 93.66 C +ATOM 5555 NE ARG A 700 25.823 0.197 8.472 1.00 93.66 N +ATOM 5556 NH1 ARG A 700 27.499 1.788 8.474 1.00 93.66 N +ATOM 5557 NH2 ARG A 700 25.429 2.296 7.802 1.00 93.66 N +ATOM 5558 CZ ARG A 700 26.268 1.418 8.252 1.00 93.66 C +ATOM 5559 N ALA A 701 22.614 -4.060 6.115 1.00 94.99 N +ATOM 5560 CA ALA A 701 21.258 -4.601 6.083 1.00 94.99 C +ATOM 5561 C ALA A 701 21.200 -6.108 5.768 1.00 94.99 C +ATOM 5562 CB ALA A 701 20.392 -3.760 5.137 1.00 94.99 C +ATOM 5563 O ALA A 701 20.260 -6.775 6.192 1.00 94.99 O +ATOM 5564 N LEU A 702 22.234 -6.677 5.130 1.00 94.37 N +ATOM 5565 CA LEU A 702 22.350 -8.129 4.913 1.00 94.37 C +ATOM 5566 C LEU A 702 22.467 -8.947 6.207 1.00 94.37 C +ATOM 5567 CB LEU A 702 23.559 -8.456 4.013 1.00 94.37 C +ATOM 5568 O LEU A 702 22.307 -10.163 6.156 1.00 94.37 O +ATOM 5569 CG LEU A 702 23.463 -7.951 2.568 1.00 94.37 C +ATOM 5570 CD1 LEU A 702 24.774 -8.219 1.829 1.00 94.37 C +ATOM 5571 CD2 LEU A 702 22.335 -8.648 1.805 1.00 94.37 C +ATOM 5572 N LYS A 703 22.739 -8.317 7.360 1.00 91.24 N +ATOM 5573 CA LYS A 703 22.745 -9.011 8.658 1.00 91.24 C +ATOM 5574 C LYS A 703 21.378 -9.584 9.033 1.00 91.24 C +ATOM 5575 CB LYS A 703 23.221 -8.071 9.770 1.00 91.24 C +ATOM 5576 O LYS A 703 21.326 -10.537 9.798 1.00 91.24 O +ATOM 5577 CG LYS A 703 24.720 -7.755 9.685 1.00 91.24 C +ATOM 5578 CD LYS A 703 25.126 -6.932 10.913 1.00 91.24 C +ATOM 5579 CE LYS A 703 26.640 -6.714 10.966 1.00 91.24 C +ATOM 5580 NZ LYS A 703 27.046 -6.184 12.294 1.00 91.24 N +ATOM 5581 N VAL A 704 20.294 -9.015 8.508 1.00 92.16 N +ATOM 5582 CA VAL A 704 18.944 -9.550 8.700 1.00 92.16 C +ATOM 5583 C VAL A 704 18.804 -10.802 7.843 1.00 92.16 C +ATOM 5584 CB VAL A 704 17.873 -8.511 8.332 1.00 92.16 C +ATOM 5585 O VAL A 704 18.801 -10.711 6.613 1.00 92.16 O +ATOM 5586 CG1 VAL A 704 16.475 -9.056 8.637 1.00 92.16 C +ATOM 5587 CG2 VAL A 704 18.079 -7.209 9.113 1.00 92.16 C +ATOM 5588 N LYS A 705 18.702 -11.972 8.478 1.00 89.74 N +ATOM 5589 CA LYS A 705 18.552 -13.259 7.790 1.00 89.74 C +ATOM 5590 C LYS A 705 17.102 -13.503 7.370 1.00 89.74 C +ATOM 5591 CB LYS A 705 19.093 -14.412 8.640 1.00 89.74 C +ATOM 5592 O LYS A 705 16.424 -14.391 7.869 1.00 89.74 O +ATOM 5593 CG LYS A 705 20.612 -14.382 8.867 1.00 89.74 C +ATOM 5594 CD LYS A 705 21.024 -15.796 9.292 1.00 89.74 C +ATOM 5595 CE LYS A 705 22.438 -15.901 9.870 1.00 89.74 C +ATOM 5596 NZ LYS A 705 22.603 -17.218 10.536 1.00 89.74 N +ATOM 5597 N GLN A 706 16.634 -12.694 6.424 1.00 91.72 N +ATOM 5598 CA GLN A 706 15.347 -12.885 5.765 1.00 91.72 C +ATOM 5599 C GLN A 706 15.543 -12.819 4.248 1.00 91.72 C +ATOM 5600 CB GLN A 706 14.329 -11.879 6.324 1.00 91.72 C +ATOM 5601 O GLN A 706 16.113 -11.861 3.715 1.00 91.72 O +ATOM 5602 CG GLN A 706 12.878 -12.279 6.010 1.00 91.72 C +ATOM 5603 CD GLN A 706 12.416 -11.951 4.601 1.00 91.72 C +ATOM 5604 NE2 GLN A 706 11.386 -12.598 4.106 1.00 91.72 N +ATOM 5605 OE1 GLN A 706 12.981 -11.131 3.900 1.00 91.72 O +ATOM 5606 N ALA A 707 15.111 -13.870 3.546 1.00 91.17 N +ATOM 5607 CA ALA A 707 15.485 -14.109 2.154 1.00 91.17 C +ATOM 5608 C ALA A 707 15.006 -13.011 1.192 1.00 91.17 C +ATOM 5609 CB ALA A 707 14.937 -15.478 1.745 1.00 91.17 C +ATOM 5610 O ALA A 707 15.759 -12.589 0.310 1.00 91.17 O +ATOM 5611 N MET A 708 13.782 -12.506 1.370 1.00 92.91 N +ATOM 5612 CA MET A 708 13.228 -11.458 0.509 1.00 92.91 C +ATOM 5613 C MET A 708 13.981 -10.135 0.670 1.00 92.91 C +ATOM 5614 CB MET A 708 11.723 -11.285 0.778 1.00 92.91 C +ATOM 5615 O MET A 708 14.376 -9.522 -0.324 1.00 92.91 O +ATOM 5616 CG MET A 708 11.100 -10.364 -0.276 1.00 92.91 C +ATOM 5617 SD MET A 708 9.293 -10.235 -0.272 1.00 92.91 S +ATOM 5618 CE MET A 708 8.791 -11.899 -0.791 1.00 92.91 C +ATOM 5619 N MET A 709 14.216 -9.720 1.911 1.00 94.87 N +ATOM 5620 CA MET A 709 14.954 -8.520 2.271 1.00 94.87 C +ATOM 5621 C MET A 709 16.364 -8.585 1.692 1.00 94.87 C +ATOM 5622 CB MET A 709 14.964 -8.384 3.801 1.00 94.87 C +ATOM 5623 O MET A 709 16.751 -7.709 0.914 1.00 94.87 O +ATOM 5624 CG MET A 709 15.646 -7.087 4.228 1.00 94.87 C +ATOM 5625 SD MET A 709 15.472 -6.720 5.985 1.00 94.87 S +ATOM 5626 CE MET A 709 16.535 -5.267 6.079 1.00 94.87 C +ATOM 5627 N GLN A 710 17.101 -9.663 1.977 1.00 95.02 N +ATOM 5628 CA GLN A 710 18.448 -9.848 1.447 1.00 95.02 C +ATOM 5629 C GLN A 710 18.466 -9.872 -0.079 1.00 95.02 C +ATOM 5630 CB GLN A 710 19.058 -11.143 1.971 1.00 95.02 C +ATOM 5631 O GLN A 710 19.333 -9.240 -0.673 1.00 95.02 O +ATOM 5632 CG GLN A 710 19.464 -11.067 3.449 1.00 95.02 C +ATOM 5633 CD GLN A 710 20.162 -12.353 3.861 1.00 95.02 C +ATOM 5634 NE2 GLN A 710 20.967 -12.372 4.896 1.00 95.02 N +ATOM 5635 OE1 GLN A 710 20.027 -13.367 3.201 1.00 95.02 O +ATOM 5636 N LEU A 711 17.507 -10.521 -0.746 1.00 94.93 N +ATOM 5637 CA LEU A 711 17.469 -10.537 -2.207 1.00 94.93 C +ATOM 5638 C LEU A 711 17.357 -9.124 -2.796 1.00 94.93 C +ATOM 5639 CB LEU A 711 16.311 -11.422 -2.685 1.00 94.93 C +ATOM 5640 O LEU A 711 18.034 -8.813 -3.778 1.00 94.93 O +ATOM 5641 CG LEU A 711 16.200 -11.465 -4.219 1.00 94.93 C +ATOM 5642 CD1 LEU A 711 17.406 -12.125 -4.881 1.00 94.93 C +ATOM 5643 CD2 LEU A 711 14.967 -12.241 -4.626 1.00 94.93 C +ATOM 5644 N TYR A 712 16.510 -8.262 -2.230 1.00 96.76 N +ATOM 5645 CA TYR A 712 16.384 -6.885 -2.713 1.00 96.76 C +ATOM 5646 C TYR A 712 17.612 -6.029 -2.377 1.00 96.76 C +ATOM 5647 CB TYR A 712 15.072 -6.258 -2.231 1.00 96.76 C +ATOM 5648 O TYR A 712 18.024 -5.228 -3.219 1.00 96.76 O +ATOM 5649 CG TYR A 712 13.864 -6.737 -3.016 1.00 96.76 C +ATOM 5650 CD1 TYR A 712 13.689 -6.309 -4.347 1.00 96.76 C +ATOM 5651 CD2 TYR A 712 12.910 -7.587 -2.428 1.00 96.76 C +ATOM 5652 CE1 TYR A 712 12.568 -6.729 -5.088 1.00 96.76 C +ATOM 5653 CE2 TYR A 712 11.794 -8.028 -3.166 1.00 96.76 C +ATOM 5654 OH TYR A 712 10.477 -7.903 -5.173 1.00 96.76 O +ATOM 5655 CZ TYR A 712 11.616 -7.591 -4.494 1.00 96.76 C +ATOM 5656 N VAL A 713 18.258 -6.259 -1.230 1.00 97.63 N +ATOM 5657 CA VAL A 713 19.559 -5.652 -0.904 1.00 97.63 C +ATOM 5658 C VAL A 713 20.636 -6.088 -1.907 1.00 97.63 C +ATOM 5659 CB VAL A 713 19.978 -6.006 0.535 1.00 97.63 C +ATOM 5660 O VAL A 713 21.332 -5.247 -2.472 1.00 97.63 O +ATOM 5661 CG1 VAL A 713 21.371 -5.479 0.860 1.00 97.63 C +ATOM 5662 CG2 VAL A 713 19.050 -5.384 1.582 1.00 97.63 C +ATOM 5663 N LEU A 714 20.745 -7.387 -2.197 1.00 96.75 N +ATOM 5664 CA LEU A 714 21.721 -7.938 -3.141 1.00 96.75 C +ATOM 5665 C LEU A 714 21.485 -7.426 -4.566 1.00 96.75 C +ATOM 5666 CB LEU A 714 21.678 -9.477 -3.103 1.00 96.75 C +ATOM 5667 O LEU A 714 22.445 -7.119 -5.266 1.00 96.75 O +ATOM 5668 CG LEU A 714 22.197 -10.117 -1.801 1.00 96.75 C +ATOM 5669 CD1 LEU A 714 21.885 -11.613 -1.811 1.00 96.75 C +ATOM 5670 CD2 LEU A 714 23.703 -9.942 -1.611 1.00 96.75 C +ATOM 5671 N LYS A 715 20.226 -7.256 -4.992 1.00 95.90 N +ATOM 5672 CA LYS A 715 19.898 -6.621 -6.281 1.00 95.90 C +ATOM 5673 C LYS A 715 20.397 -5.174 -6.360 1.00 95.90 C +ATOM 5674 CB LYS A 715 18.384 -6.676 -6.521 1.00 95.90 C +ATOM 5675 O LYS A 715 20.922 -4.784 -7.397 1.00 95.90 O +ATOM 5676 CG LYS A 715 17.895 -8.053 -6.977 1.00 95.90 C +ATOM 5677 CD LYS A 715 16.363 -8.106 -6.959 1.00 95.90 C +ATOM 5678 CE LYS A 715 15.902 -9.479 -7.454 1.00 95.90 C +ATOM 5679 NZ LYS A 715 14.455 -9.691 -7.213 1.00 95.90 N +ATOM 5680 N LEU A 716 20.246 -4.391 -5.287 1.00 97.30 N +ATOM 5681 CA LEU A 716 20.744 -3.009 -5.223 1.00 97.30 C +ATOM 5682 C LEU A 716 22.274 -2.942 -5.195 1.00 97.30 C +ATOM 5683 CB LEU A 716 20.194 -2.309 -3.971 1.00 97.30 C +ATOM 5684 O LEU A 716 22.861 -2.032 -5.772 1.00 97.30 O +ATOM 5685 CG LEU A 716 18.700 -1.979 -4.020 1.00 97.30 C +ATOM 5686 CD1 LEU A 716 18.214 -1.597 -2.629 1.00 97.30 C +ATOM 5687 CD2 LEU A 716 18.400 -0.839 -4.991 1.00 97.30 C +ATOM 5688 N LEU A 717 22.930 -3.898 -4.534 1.00 96.21 N +ATOM 5689 CA LEU A 717 24.388 -3.997 -4.544 1.00 96.21 C +ATOM 5690 C LEU A 717 24.900 -4.403 -5.930 1.00 96.21 C +ATOM 5691 CB LEU A 717 24.849 -4.968 -3.446 1.00 96.21 C +ATOM 5692 O LEU A 717 25.838 -3.780 -6.419 1.00 96.21 O +ATOM 5693 CG LEU A 717 24.663 -4.407 -2.023 1.00 96.21 C +ATOM 5694 CD1 LEU A 717 24.894 -5.509 -0.992 1.00 96.21 C +ATOM 5695 CD2 LEU A 717 25.645 -3.270 -1.727 1.00 96.21 C +ATOM 5696 N LYS A 718 24.244 -5.367 -6.594 1.00 94.81 N +ATOM 5697 CA LYS A 718 24.587 -5.823 -7.950 1.00 94.81 C +ATOM 5698 C LYS A 718 24.686 -4.657 -8.931 1.00 94.81 C +ATOM 5699 CB LYS A 718 23.590 -6.896 -8.430 1.00 94.81 C +ATOM 5700 O LYS A 718 25.713 -4.518 -9.580 1.00 94.81 O +ATOM 5701 CG LYS A 718 23.948 -7.387 -9.843 1.00 94.81 C +ATOM 5702 CD LYS A 718 23.075 -8.544 -10.352 1.00 94.81 C +ATOM 5703 CE LYS A 718 23.440 -8.748 -11.825 1.00 94.81 C +ATOM 5704 NZ LYS A 718 22.922 -9.990 -12.442 1.00 94.81 N +ATOM 5705 N VAL A 719 23.677 -3.786 -8.996 1.00 92.82 N +ATOM 5706 CA VAL A 719 23.677 -2.660 -9.954 1.00 92.82 C +ATOM 5707 C VAL A 719 24.770 -1.619 -9.680 1.00 92.82 C +ATOM 5708 CB VAL A 719 22.297 -1.981 -10.055 1.00 92.82 C +ATOM 5709 O VAL A 719 25.158 -0.897 -10.589 1.00 92.82 O +ATOM 5710 CG1 VAL A 719 21.242 -2.964 -10.581 1.00 92.82 C +ATOM 5711 CG2 VAL A 719 21.798 -1.411 -8.724 1.00 92.82 C +ATOM 5712 N GLN A 720 25.300 -1.560 -8.454 1.00 93.77 N +ATOM 5713 CA GLN A 720 26.380 -0.640 -8.087 1.00 93.77 C +ATOM 5714 C GLN A 720 27.777 -1.203 -8.354 1.00 93.77 C +ATOM 5715 CB GLN A 720 26.255 -0.267 -6.609 1.00 93.77 C +ATOM 5716 O GLN A 720 28.721 -0.430 -8.467 1.00 93.77 O +ATOM 5717 CG GLN A 720 25.026 0.602 -6.351 1.00 93.77 C +ATOM 5718 CD GLN A 720 24.884 0.869 -4.869 1.00 93.77 C +ATOM 5719 NE2 GLN A 720 24.019 0.149 -4.192 1.00 93.77 N +ATOM 5720 OE1 GLN A 720 25.553 1.714 -4.293 1.00 93.77 O +ATOM 5721 N THR A 721 27.933 -2.529 -8.439 1.00 92.73 N +ATOM 5722 CA THR A 721 29.253 -3.189 -8.505 1.00 92.73 C +ATOM 5723 C THR A 721 30.175 -2.634 -9.590 1.00 92.73 C +ATOM 5724 CB THR A 721 29.132 -4.702 -8.718 1.00 92.73 C +ATOM 5725 O THR A 721 31.365 -2.458 -9.316 1.00 92.73 O +ATOM 5726 CG2 THR A 721 28.578 -5.433 -7.499 1.00 92.73 C +ATOM 5727 OG1 THR A 721 28.299 -4.994 -9.811 1.00 92.73 O +ATOM 5728 N LYS A 722 29.629 -2.273 -10.760 1.00 88.90 N +ATOM 5729 CA LYS A 722 30.397 -1.699 -11.874 1.00 88.90 C +ATOM 5730 C LYS A 722 31.036 -0.337 -11.571 1.00 88.90 C +ATOM 5731 CB LYS A 722 29.543 -1.677 -13.153 1.00 88.90 C +ATOM 5732 O LYS A 722 32.063 -0.013 -12.154 1.00 88.90 O +ATOM 5733 CG LYS A 722 28.421 -0.624 -13.188 1.00 88.90 C +ATOM 5734 CD LYS A 722 27.705 -0.700 -14.547 1.00 88.90 C +ATOM 5735 CE LYS A 722 26.845 0.538 -14.778 1.00 88.90 C +ATOM 5736 NZ LYS A 722 26.393 0.671 -16.185 1.00 88.90 N +ATOM 5737 N TYR A 723 30.479 0.410 -10.617 1.00 90.77 N +ATOM 5738 CA TYR A 723 30.934 1.745 -10.210 1.00 90.77 C +ATOM 5739 C TYR A 723 31.794 1.738 -8.934 1.00 90.77 C +ATOM 5740 CB TYR A 723 29.698 2.618 -9.976 1.00 90.77 C +ATOM 5741 O TYR A 723 32.389 2.746 -8.571 1.00 90.77 O +ATOM 5742 CG TYR A 723 28.711 2.678 -11.126 1.00 90.77 C +ATOM 5743 CD1 TYR A 723 29.099 3.272 -12.340 1.00 90.77 C +ATOM 5744 CD2 TYR A 723 27.398 2.191 -10.972 1.00 90.77 C +ATOM 5745 CE1 TYR A 723 28.162 3.460 -13.369 1.00 90.77 C +ATOM 5746 CE2 TYR A 723 26.457 2.365 -12.005 1.00 90.77 C +ATOM 5747 OH TYR A 723 25.917 3.275 -14.164 1.00 90.77 O +ATOM 5748 CZ TYR A 723 26.826 3.058 -13.178 1.00 90.77 C +ATOM 5749 N LEU A 724 31.846 0.618 -8.203 1.00 91.15 N +ATOM 5750 CA LEU A 724 32.569 0.521 -6.922 1.00 91.15 C +ATOM 5751 C LEU A 724 34.034 0.091 -7.085 1.00 91.15 C +ATOM 5752 CB LEU A 724 31.806 -0.425 -5.979 1.00 91.15 C +ATOM 5753 O LEU A 724 34.811 0.135 -6.129 1.00 91.15 O +ATOM 5754 CG LEU A 724 30.419 0.088 -5.552 1.00 91.15 C +ATOM 5755 CD1 LEU A 724 29.682 -1.004 -4.776 1.00 91.15 C +ATOM 5756 CD2 LEU A 724 30.491 1.330 -4.662 1.00 91.15 C +ATOM 5757 N GLY A 725 34.419 -0.345 -8.283 1.00 88.43 N +ATOM 5758 CA GLY A 725 35.794 -0.703 -8.601 1.00 88.43 C +ATOM 5759 C GLY A 725 36.206 -2.127 -8.237 1.00 88.43 C +ATOM 5760 O GLY A 725 35.537 -2.866 -7.504 1.00 88.43 O +ATOM 5761 N ARG A 726 37.370 -2.534 -8.755 1.00 89.23 N +ATOM 5762 CA ARG A 726 37.947 -3.872 -8.529 1.00 89.23 C +ATOM 5763 C ARG A 726 38.299 -4.129 -7.060 1.00 89.23 C +ATOM 5764 CB ARG A 726 39.164 -4.040 -9.455 1.00 89.23 C +ATOM 5765 O ARG A 726 38.081 -5.233 -6.562 1.00 89.23 O +ATOM 5766 CG ARG A 726 39.689 -5.485 -9.503 1.00 89.23 C +ATOM 5767 CD ARG A 726 40.868 -5.589 -10.482 1.00 89.23 C +ATOM 5768 NE ARG A 726 41.379 -6.974 -10.601 1.00 89.23 N +ATOM 5769 NH1 ARG A 726 43.538 -6.457 -11.229 1.00 89.23 N +ATOM 5770 NH2 ARG A 726 42.920 -8.589 -11.085 1.00 89.23 N +ATOM 5771 CZ ARG A 726 42.601 -7.329 -10.976 1.00 89.23 C +ATOM 5772 N GLN A 727 38.812 -3.123 -6.350 1.00 89.50 N +ATOM 5773 CA GLN A 727 39.243 -3.277 -4.956 1.00 89.50 C +ATOM 5774 C GLN A 727 38.065 -3.511 -4.000 1.00 89.50 C +ATOM 5775 CB GLN A 727 40.074 -2.046 -4.551 1.00 89.50 C +ATOM 5776 O GLN A 727 38.147 -4.329 -3.077 1.00 89.50 O +ATOM 5777 CG GLN A 727 40.836 -2.201 -3.223 1.00 89.50 C +ATOM 5778 CD GLN A 727 41.982 -3.216 -3.272 1.00 89.50 C +ATOM 5779 NE2 GLN A 727 42.948 -3.102 -2.390 1.00 89.50 N +ATOM 5780 OE1 GLN A 727 42.027 -4.133 -4.082 1.00 89.50 O +ATOM 5781 N TRP A 728 36.927 -2.861 -4.259 1.00 91.85 N +ATOM 5782 CA TRP A 728 35.705 -3.120 -3.508 1.00 91.85 C +ATOM 5783 C TRP A 728 35.226 -4.559 -3.719 1.00 91.85 C +ATOM 5784 CB TRP A 728 34.631 -2.106 -3.891 1.00 91.85 C +ATOM 5785 O TRP A 728 34.932 -5.252 -2.750 1.00 91.85 O +ATOM 5786 CG TRP A 728 33.410 -2.193 -3.034 1.00 91.85 C +ATOM 5787 CD1 TRP A 728 33.161 -1.431 -1.946 1.00 91.85 C +ATOM 5788 CD2 TRP A 728 32.267 -3.090 -3.170 1.00 91.85 C +ATOM 5789 CE2 TRP A 728 31.365 -2.832 -2.095 1.00 91.85 C +ATOM 5790 CE3 TRP A 728 31.898 -4.090 -4.096 1.00 91.85 C +ATOM 5791 NE1 TRP A 728 31.952 -1.801 -1.391 1.00 91.85 N +ATOM 5792 CH2 TRP A 728 29.828 -4.530 -2.876 1.00 91.85 C +ATOM 5793 CZ2 TRP A 728 30.161 -3.535 -1.940 1.00 91.85 C +ATOM 5794 CZ3 TRP A 728 30.698 -4.808 -3.946 1.00 91.85 C +ATOM 5795 N ARG A 729 35.231 -5.066 -4.958 1.00 91.70 N +ATOM 5796 CA ARG A 729 34.850 -6.460 -5.247 1.00 91.70 C +ATOM 5797 C ARG A 729 35.737 -7.467 -4.510 1.00 91.70 C +ATOM 5798 CB ARG A 729 34.867 -6.704 -6.764 1.00 91.70 C +ATOM 5799 O ARG A 729 35.209 -8.349 -3.835 1.00 91.70 O +ATOM 5800 CG ARG A 729 33.705 -5.993 -7.475 1.00 91.70 C +ATOM 5801 CD ARG A 729 33.765 -6.193 -8.997 1.00 91.70 C +ATOM 5802 NE ARG A 729 34.590 -5.161 -9.659 1.00 91.70 N +ATOM 5803 NH1 ARG A 729 35.067 -6.293 -11.610 1.00 91.70 N +ATOM 5804 NH2 ARG A 729 35.546 -4.181 -11.507 1.00 91.70 N +ATOM 5805 CZ ARG A 729 35.054 -5.216 -10.899 1.00 91.70 C +ATOM 5806 N LYS A 730 37.066 -7.289 -4.558 1.00 91.48 N +ATOM 5807 CA LYS A 730 38.034 -8.145 -3.840 1.00 91.48 C +ATOM 5808 C LYS A 730 37.750 -8.198 -2.334 1.00 91.48 C +ATOM 5809 CB LYS A 730 39.473 -7.660 -4.090 1.00 91.48 C +ATOM 5810 O LYS A 730 37.680 -9.278 -1.758 1.00 91.48 O +ATOM 5811 CG LYS A 730 40.008 -7.991 -5.494 1.00 91.48 C +ATOM 5812 CD LYS A 730 41.466 -7.516 -5.615 1.00 91.48 C +ATOM 5813 CE LYS A 730 42.100 -7.881 -6.965 1.00 91.48 C +ATOM 5814 NZ LYS A 730 43.537 -7.491 -7.002 1.00 91.48 N +ATOM 5815 N SER A 731 37.519 -7.043 -1.709 1.00 93.05 N +ATOM 5816 CA SER A 731 37.216 -6.950 -0.270 1.00 93.05 C +ATOM 5817 C SER A 731 35.797 -7.406 0.107 1.00 93.05 C +ATOM 5818 CB SER A 731 37.476 -5.527 0.236 1.00 93.05 C +ATOM 5819 O SER A 731 35.513 -7.650 1.280 1.00 93.05 O +ATOM 5820 OG SER A 731 36.742 -4.574 -0.507 1.00 93.05 O +ATOM 5821 N ASN A 732 34.895 -7.557 -0.866 1.00 94.07 N +ATOM 5822 CA ASN A 732 33.497 -7.942 -0.661 1.00 94.07 C +ATOM 5823 C ASN A 732 33.147 -9.271 -1.343 1.00 94.07 C +ATOM 5824 CB ASN A 732 32.569 -6.774 -1.043 1.00 94.07 C +ATOM 5825 O ASN A 732 31.997 -9.477 -1.731 1.00 94.07 O +ATOM 5826 CG ASN A 732 32.731 -5.605 -0.096 1.00 94.07 C +ATOM 5827 ND2 ASN A 732 33.585 -4.664 -0.392 1.00 94.07 N +ATOM 5828 OD1 ASN A 732 32.120 -5.559 0.962 1.00 94.07 O +ATOM 5829 N MET A 733 34.105 -10.200 -1.443 1.00 91.98 N +ATOM 5830 CA MET A 733 33.917 -11.465 -2.162 1.00 91.98 C +ATOM 5831 C MET A 733 32.698 -12.264 -1.678 1.00 91.98 C +ATOM 5832 CB MET A 733 35.199 -12.307 -2.079 1.00 91.98 C +ATOM 5833 O MET A 733 31.913 -12.714 -2.499 1.00 91.98 O +ATOM 5834 CG MET A 733 35.177 -13.471 -3.079 1.00 91.98 C +ATOM 5835 SD MET A 733 34.986 -12.985 -4.820 1.00 91.98 S +ATOM 5836 CE MET A 733 36.541 -12.095 -5.095 1.00 91.98 C +ATOM 5837 N LYS A 734 32.447 -12.347 -0.360 1.00 91.81 N +ATOM 5838 CA LYS A 734 31.233 -12.999 0.180 1.00 91.81 C +ATOM 5839 C LYS A 734 29.939 -12.379 -0.365 1.00 91.81 C +ATOM 5840 CB LYS A 734 31.210 -12.950 1.718 1.00 91.81 C +ATOM 5841 O LYS A 734 29.003 -13.096 -0.700 1.00 91.81 O +ATOM 5842 CG LYS A 734 32.261 -13.855 2.381 1.00 91.81 C +ATOM 5843 CD LYS A 734 32.075 -13.873 3.910 1.00 91.81 C +ATOM 5844 CE LYS A 734 33.065 -14.839 4.578 1.00 91.81 C +ATOM 5845 NZ LYS A 734 32.839 -14.952 6.046 1.00 91.81 N +ATOM 5846 N THR A 735 29.892 -11.051 -0.477 1.00 93.94 N +ATOM 5847 CA THR A 735 28.754 -10.333 -1.065 1.00 93.94 C +ATOM 5848 C THR A 735 28.633 -10.640 -2.556 1.00 93.94 C +ATOM 5849 CB THR A 735 28.898 -8.816 -0.877 1.00 93.94 C +ATOM 5850 O THR A 735 27.531 -10.902 -3.026 1.00 93.94 O +ATOM 5851 CG2 THR A 735 27.659 -8.044 -1.317 1.00 93.94 C +ATOM 5852 OG1 THR A 735 29.118 -8.475 0.477 1.00 93.94 O +ATOM 5853 N MET A 736 29.751 -10.657 -3.292 1.00 93.58 N +ATOM 5854 CA MET A 736 29.773 -11.039 -4.710 1.00 93.58 C +ATOM 5855 C MET A 736 29.247 -12.467 -4.909 1.00 93.58 C +ATOM 5856 CB MET A 736 31.193 -10.908 -5.290 1.00 93.58 C +ATOM 5857 O MET A 736 28.380 -12.687 -5.751 1.00 93.58 O +ATOM 5858 CG MET A 736 31.721 -9.469 -5.297 1.00 93.58 C +ATOM 5859 SD MET A 736 30.766 -8.303 -6.304 1.00 93.58 S +ATOM 5860 CE MET A 736 31.147 -8.917 -7.971 1.00 93.58 C +ATOM 5861 N SER A 737 29.684 -13.421 -4.082 1.00 92.68 N +ATOM 5862 CA SER A 737 29.190 -14.801 -4.095 1.00 92.68 C +ATOM 5863 C SER A 737 27.698 -14.881 -3.763 1.00 92.68 C +ATOM 5864 CB SER A 737 29.971 -15.665 -3.100 1.00 92.68 C +ATOM 5865 O SER A 737 26.966 -15.600 -4.434 1.00 92.68 O +ATOM 5866 OG SER A 737 31.361 -15.608 -3.355 1.00 92.68 O +ATOM 5867 N ALA A 738 27.211 -14.108 -2.788 1.00 92.73 N +ATOM 5868 CA ALA A 738 25.785 -14.058 -2.469 1.00 92.73 C +ATOM 5869 C ALA A 738 24.952 -13.490 -3.632 1.00 92.73 C +ATOM 5870 CB ALA A 738 25.589 -13.250 -1.182 1.00 92.73 C +ATOM 5871 O ALA A 738 23.888 -14.027 -3.942 1.00 92.73 O +ATOM 5872 N ILE A 739 25.440 -12.449 -4.323 1.00 93.77 N +ATOM 5873 CA ILE A 739 24.808 -11.953 -5.556 1.00 93.77 C +ATOM 5874 C ILE A 739 24.776 -13.074 -6.600 1.00 93.77 C +ATOM 5875 CB ILE A 739 25.512 -10.687 -6.102 1.00 93.77 C +ATOM 5876 O ILE A 739 23.721 -13.326 -7.179 1.00 93.77 O +ATOM 5877 CG1 ILE A 739 25.355 -9.492 -5.134 1.00 93.77 C +ATOM 5878 CG2 ILE A 739 24.922 -10.301 -7.473 1.00 93.77 C +ATOM 5879 CD1 ILE A 739 26.309 -8.327 -5.424 1.00 93.77 C +ATOM 5880 N TYR A 740 25.893 -13.784 -6.786 1.00 90.91 N +ATOM 5881 CA TYR A 740 25.992 -14.892 -7.733 1.00 90.91 C +ATOM 5882 C TYR A 740 25.001 -16.031 -7.439 1.00 90.91 C +ATOM 5883 CB TYR A 740 27.435 -15.399 -7.806 1.00 90.91 C +ATOM 5884 O TYR A 740 24.396 -16.565 -8.361 1.00 90.91 O +ATOM 5885 CG TYR A 740 27.635 -16.437 -8.892 1.00 90.91 C +ATOM 5886 CD1 TYR A 740 27.610 -17.809 -8.572 1.00 90.91 C +ATOM 5887 CD2 TYR A 740 27.816 -16.030 -10.228 1.00 90.91 C +ATOM 5888 CE1 TYR A 740 27.777 -18.775 -9.583 1.00 90.91 C +ATOM 5889 CE2 TYR A 740 27.976 -16.994 -11.241 1.00 90.91 C +ATOM 5890 OH TYR A 740 28.125 -19.281 -11.911 1.00 90.91 O +ATOM 5891 CZ TYR A 740 27.962 -18.366 -10.922 1.00 90.91 C +ATOM 5892 N GLN A 741 24.793 -16.366 -6.165 1.00 90.08 N +ATOM 5893 CA GLN A 741 23.958 -17.489 -5.723 1.00 90.08 C +ATOM 5894 C GLN A 741 22.471 -17.162 -5.549 1.00 90.08 C +ATOM 5895 CB GLN A 741 24.482 -17.980 -4.372 1.00 90.08 C +ATOM 5896 O GLN A 741 21.666 -18.080 -5.401 1.00 90.08 O +ATOM 5897 CG GLN A 741 25.837 -18.692 -4.459 1.00 90.08 C +ATOM 5898 CD GLN A 741 26.384 -19.012 -3.072 1.00 90.08 C +ATOM 5899 NE2 GLN A 741 27.550 -19.612 -2.984 1.00 90.08 N +ATOM 5900 OE1 GLN A 741 25.787 -18.727 -2.044 1.00 90.08 O +ATOM 5901 N LYS A 742 22.085 -15.881 -5.492 1.00 90.43 N +ATOM 5902 CA LYS A 742 20.703 -15.485 -5.155 1.00 90.43 C +ATOM 5903 C LYS A 742 20.050 -14.577 -6.184 1.00 90.43 C +ATOM 5904 CB LYS A 742 20.667 -14.819 -3.767 1.00 90.43 C +ATOM 5905 O LYS A 742 18.827 -14.588 -6.298 1.00 90.43 O +ATOM 5906 CG LYS A 742 21.192 -15.685 -2.608 1.00 90.43 C +ATOM 5907 CD LYS A 742 20.285 -16.879 -2.278 1.00 90.43 C +ATOM 5908 CE LYS A 742 20.911 -17.680 -1.130 1.00 90.43 C +ATOM 5909 NZ LYS A 742 20.042 -18.798 -0.698 1.00 90.43 N +ATOM 5910 N VAL A 743 20.807 -13.773 -6.927 1.00 92.20 N +ATOM 5911 CA VAL A 743 20.247 -12.799 -7.872 1.00 92.20 C +ATOM 5912 C VAL A 743 20.233 -13.388 -9.280 1.00 92.20 C +ATOM 5913 CB VAL A 743 21.005 -11.458 -7.813 1.00 92.20 C +ATOM 5914 O VAL A 743 21.207 -13.989 -9.711 1.00 92.20 O +ATOM 5915 CG1 VAL A 743 20.350 -10.413 -8.727 1.00 92.20 C +ATOM 5916 CG2 VAL A 743 21.003 -10.869 -6.394 1.00 92.20 C +ATOM 5917 N ARG A 744 19.137 -13.186 -10.025 1.00 89.87 N +ATOM 5918 CA ARG A 744 19.041 -13.599 -11.435 1.00 89.87 C +ATOM 5919 C ARG A 744 20.178 -12.981 -12.268 1.00 89.87 C +ATOM 5920 CB ARG A 744 17.647 -13.257 -12.005 1.00 89.87 C +ATOM 5921 O ARG A 744 20.358 -11.755 -12.266 1.00 89.87 O +ATOM 5922 CG ARG A 744 17.480 -13.757 -13.454 1.00 89.87 C +ATOM 5923 CD ARG A 744 16.181 -13.329 -14.150 1.00 89.87 C +ATOM 5924 NE ARG A 744 14.979 -14.103 -13.768 1.00 89.87 N +ATOM 5925 NH1 ARG A 744 13.635 -12.377 -13.095 1.00 89.87 N +ATOM 5926 NH2 ARG A 744 12.737 -14.340 -13.348 1.00 89.87 N +ATOM 5927 CZ ARG A 744 13.807 -13.629 -13.394 1.00 89.87 C +ATOM 5928 N HIS A 745 20.869 -13.823 -13.033 1.00 85.05 N +ATOM 5929 CA HIS A 745 21.864 -13.413 -14.030 1.00 85.05 C +ATOM 5930 C HIS A 745 21.245 -13.216 -15.409 1.00 85.05 C +ATOM 5931 CB HIS A 745 23.031 -14.407 -14.063 1.00 85.05 C +ATOM 5932 O HIS A 745 20.171 -13.743 -15.712 1.00 85.05 O +ATOM 5933 CG HIS A 745 23.737 -14.455 -12.739 1.00 85.05 C +ATOM 5934 CD2 HIS A 745 24.033 -15.589 -12.051 1.00 85.05 C +ATOM 5935 ND1 HIS A 745 24.040 -13.334 -11.957 1.00 85.05 N +ATOM 5936 CE1 HIS A 745 24.494 -13.837 -10.800 1.00 85.05 C +ATOM 5937 NE2 HIS A 745 24.502 -15.181 -10.829 1.00 85.05 N +ATOM 5938 N ARG A 746 21.927 -12.431 -16.241 1.00 82.40 N +ATOM 5939 CA ARG A 746 21.672 -12.376 -17.682 1.00 82.40 C +ATOM 5940 C ARG A 746 22.921 -12.854 -18.403 1.00 82.40 C +ATOM 5941 CB ARG A 746 21.288 -10.975 -18.160 1.00 82.40 C +ATOM 5942 O ARG A 746 24.011 -12.715 -17.859 1.00 82.40 O +ATOM 5943 CG ARG A 746 20.234 -10.279 -17.297 1.00 82.40 C +ATOM 5944 CD ARG A 746 19.898 -8.939 -17.946 1.00 82.40 C +ATOM 5945 NE ARG A 746 18.596 -8.432 -17.483 1.00 82.40 N +ATOM 5946 NH1 ARG A 746 18.436 -6.826 -19.101 1.00 82.40 N +ATOM 5947 NH2 ARG A 746 16.728 -7.144 -17.702 1.00 82.40 N +ATOM 5948 CZ ARG A 746 17.931 -7.469 -18.092 1.00 82.40 C +ATOM 5949 N LEU A 747 22.742 -13.400 -19.601 1.00 81.03 N +ATOM 5950 CA LEU A 747 23.826 -14.045 -20.346 1.00 81.03 C +ATOM 5951 C LEU A 747 24.966 -13.074 -20.696 1.00 81.03 C +ATOM 5952 CB LEU A 747 23.235 -14.739 -21.590 1.00 81.03 C +ATOM 5953 O LEU A 747 26.123 -13.456 -20.597 1.00 81.03 O +ATOM 5954 CG LEU A 747 22.318 -15.939 -21.267 1.00 81.03 C +ATOM 5955 CD1 LEU A 747 21.698 -16.518 -22.535 1.00 81.03 C +ATOM 5956 CD2 LEU A 747 23.067 -17.078 -20.573 1.00 81.03 C +ATOM 5957 N ASN A 748 24.643 -11.809 -20.984 1.00 77.03 N +ATOM 5958 CA ASN A 748 25.622 -10.782 -21.366 1.00 77.03 C +ATOM 5959 C ASN A 748 25.862 -9.736 -20.253 1.00 77.03 C +ATOM 5960 CB ASN A 748 25.178 -10.145 -22.704 1.00 77.03 C +ATOM 5961 O ASN A 748 26.305 -8.630 -20.536 1.00 77.03 O +ATOM 5962 CG ASN A 748 25.063 -11.127 -23.863 1.00 77.03 C +ATOM 5963 ND2 ASN A 748 24.484 -10.725 -24.970 1.00 77.03 N +ATOM 5964 OD1 ASN A 748 25.444 -12.280 -23.789 1.00 77.03 O +ATOM 5965 N ASP A 749 25.492 -10.028 -18.999 1.00 77.35 N +ATOM 5966 CA ASP A 749 25.612 -9.074 -17.884 1.00 77.35 C +ATOM 5967 C ASP A 749 27.005 -9.144 -17.250 1.00 77.35 C +ATOM 5968 CB ASP A 749 24.465 -9.326 -16.896 1.00 77.35 C +ATOM 5969 O ASP A 749 27.348 -10.110 -16.567 1.00 77.35 O +ATOM 5970 CG ASP A 749 24.370 -8.427 -15.667 1.00 77.35 C +ATOM 5971 OD1 ASP A 749 25.067 -7.401 -15.585 1.00 77.35 O +ATOM 5972 OD2 ASP A 749 23.527 -8.775 -14.795 1.00 77.35 O +ATOM 5973 N ASP A 750 27.795 -8.096 -17.457 1.00 81.84 N +ATOM 5974 CA ASP A 750 29.185 -7.975 -17.028 1.00 81.84 C +ATOM 5975 C ASP A 750 29.341 -7.423 -15.603 1.00 81.84 C +ATOM 5976 CB ASP A 750 29.962 -7.131 -18.053 1.00 81.84 C +ATOM 5977 O ASP A 750 30.454 -7.093 -15.203 1.00 81.84 O +ATOM 5978 CG ASP A 750 29.630 -5.636 -17.964 1.00 81.84 C +ATOM 5979 OD1 ASP A 750 28.457 -5.308 -17.663 1.00 81.84 O +ATOM 5980 OD2 ASP A 750 30.569 -4.831 -18.129 1.00 81.84 O +ATOM 5981 N TRP A 751 28.273 -7.356 -14.798 1.00 86.75 N +ATOM 5982 CA TRP A 751 28.276 -6.758 -13.450 1.00 86.75 C +ATOM 5983 C TRP A 751 29.470 -7.158 -12.558 1.00 86.75 C +ATOM 5984 CB TRP A 751 26.972 -7.145 -12.735 1.00 86.75 C +ATOM 5985 O TRP A 751 29.959 -6.362 -11.758 1.00 86.75 O +ATOM 5986 CG TRP A 751 26.881 -8.581 -12.296 1.00 86.75 C +ATOM 5987 CD1 TRP A 751 26.562 -9.639 -13.077 1.00 86.75 C +ATOM 5988 CD2 TRP A 751 27.236 -9.142 -10.998 1.00 86.75 C +ATOM 5989 CE2 TRP A 751 27.094 -10.560 -11.059 1.00 86.75 C +ATOM 5990 CE3 TRP A 751 27.713 -8.590 -9.791 1.00 86.75 C +ATOM 5991 NE1 TRP A 751 26.651 -10.807 -12.342 1.00 86.75 N +ATOM 5992 CH2 TRP A 751 27.901 -10.810 -8.792 1.00 86.75 C +ATOM 5993 CZ2 TRP A 751 27.422 -11.391 -9.978 1.00 86.75 C +ATOM 5994 CZ3 TRP A 751 28.024 -9.413 -8.693 1.00 86.75 C +ATOM 5995 N ALA A 752 29.959 -8.396 -12.675 1.00 85.31 N +ATOM 5996 CA ALA A 752 31.066 -8.893 -11.866 1.00 85.31 C +ATOM 5997 C ALA A 752 32.443 -8.387 -12.325 1.00 85.31 C +ATOM 5998 CB ALA A 752 31.011 -10.423 -11.845 1.00 85.31 C +ATOM 5999 O ALA A 752 33.369 -8.379 -11.509 1.00 85.31 O +ATOM 6000 N TYR A 753 32.578 -7.960 -13.586 1.00 84.47 N +ATOM 6001 CA TYR A 753 33.835 -7.584 -14.245 1.00 84.47 C +ATOM 6002 C TYR A 753 33.889 -6.103 -14.629 1.00 84.47 C +ATOM 6003 CB TYR A 753 34.086 -8.489 -15.451 1.00 84.47 C +ATOM 6004 O TYR A 753 34.946 -5.498 -14.422 1.00 84.47 O +ATOM 6005 CG TYR A 753 34.177 -9.947 -15.053 1.00 84.47 C +ATOM 6006 CD1 TYR A 753 35.322 -10.433 -14.390 1.00 84.47 C +ATOM 6007 CD2 TYR A 753 33.089 -10.802 -15.302 1.00 84.47 C +ATOM 6008 CE1 TYR A 753 35.382 -11.781 -13.982 1.00 84.47 C +ATOM 6009 CE2 TYR A 753 33.141 -12.145 -14.888 1.00 84.47 C +ATOM 6010 OH TYR A 753 34.329 -13.938 -13.846 1.00 84.47 O +ATOM 6011 CZ TYR A 753 34.287 -12.637 -14.233 1.00 84.47 C +ATOM 6012 N GLY A 754 32.759 -5.527 -15.050 1.00 78.84 N +ATOM 6013 CA GLY A 754 32.599 -4.136 -15.462 1.00 78.84 C +ATOM 6014 C GLY A 754 33.241 -3.156 -14.484 1.00 78.84 C +ATOM 6015 O GLY A 754 33.173 -3.321 -13.259 1.00 78.84 O +ATOM 6016 N ASN A 755 33.946 -2.171 -15.032 1.00 81.96 N +ATOM 6017 CA ASN A 755 34.689 -1.189 -14.260 1.00 81.96 C +ATOM 6018 C ASN A 755 34.558 0.179 -14.920 1.00 81.96 C +ATOM 6019 CB ASN A 755 36.148 -1.655 -14.125 1.00 81.96 C +ATOM 6020 O ASN A 755 35.376 0.552 -15.750 1.00 81.96 O +ATOM 6021 CG ASN A 755 36.845 -0.904 -13.012 1.00 81.96 C +ATOM 6022 ND2 ASN A 755 37.876 -0.156 -13.309 1.00 81.96 N +ATOM 6023 OD1 ASN A 755 36.491 -1.037 -11.849 1.00 81.96 O +ATOM 6024 N ASP A 756 33.510 0.892 -14.536 1.00 83.06 N +ATOM 6025 CA ASP A 756 33.169 2.204 -15.068 1.00 83.06 C +ATOM 6026 C ASP A 756 33.355 3.236 -13.951 1.00 83.06 C +ATOM 6027 CB ASP A 756 31.755 2.121 -15.656 1.00 83.06 C +ATOM 6028 O ASP A 756 32.403 3.719 -13.337 1.00 83.06 O +ATOM 6029 CG ASP A 756 31.399 3.307 -16.545 1.00 83.06 C +ATOM 6030 OD1 ASP A 756 32.274 4.176 -16.746 1.00 83.06 O +ATOM 6031 OD2 ASP A 756 30.223 3.307 -16.985 1.00 83.06 O +ATOM 6032 N LEU A 757 34.619 3.439 -13.569 1.00 80.04 N +ATOM 6033 CA LEU A 757 34.995 4.323 -12.459 1.00 80.04 C +ATOM 6034 C LEU A 757 34.887 5.801 -12.834 1.00 80.04 C +ATOM 6035 CB LEU A 757 36.429 4.003 -12.008 1.00 80.04 C +ATOM 6036 O LEU A 757 34.703 6.637 -11.950 1.00 80.04 O +ATOM 6037 CG LEU A 757 36.576 2.648 -11.306 1.00 80.04 C +ATOM 6038 CD1 LEU A 757 38.044 2.400 -10.951 1.00 80.04 C +ATOM 6039 CD2 LEU A 757 35.756 2.597 -10.014 1.00 80.04 C +ATOM 6040 N ASP A 758 34.979 6.090 -14.129 1.00 83.10 N +ATOM 6041 CA ASP A 758 34.950 7.442 -14.674 1.00 83.10 C +ATOM 6042 C ASP A 758 33.524 7.919 -14.973 1.00 83.10 C +ATOM 6043 CB ASP A 758 35.862 7.509 -15.905 1.00 83.10 C +ATOM 6044 O ASP A 758 33.336 9.083 -15.322 1.00 83.10 O +ATOM 6045 CG ASP A 758 37.297 7.088 -15.570 1.00 83.10 C +ATOM 6046 OD1 ASP A 758 37.805 7.520 -14.509 1.00 83.10 O +ATOM 6047 OD2 ASP A 758 37.859 6.286 -16.346 1.00 83.10 O +ATOM 6048 N ALA A 759 32.516 7.056 -14.787 1.00 84.15 N +ATOM 6049 CA ALA A 759 31.114 7.432 -14.884 1.00 84.15 C +ATOM 6050 C ALA A 759 30.756 8.503 -13.849 1.00 84.15 C +ATOM 6051 CB ALA A 759 30.228 6.198 -14.708 1.00 84.15 C +ATOM 6052 O ALA A 759 30.904 8.331 -12.633 1.00 84.15 O +ATOM 6053 N ARG A 760 30.203 9.609 -14.335 1.00 82.49 N +ATOM 6054 CA ARG A 760 29.794 10.769 -13.543 1.00 82.49 C +ATOM 6055 C ARG A 760 28.273 10.914 -13.577 1.00 82.49 C +ATOM 6056 CB ARG A 760 30.538 12.019 -14.042 1.00 82.49 C +ATOM 6057 O ARG A 760 27.622 10.501 -14.536 1.00 82.49 O +ATOM 6058 CG ARG A 760 32.054 11.861 -13.805 1.00 82.49 C +ATOM 6059 CD ARG A 760 32.987 12.828 -14.536 1.00 82.49 C +ATOM 6060 NE ARG A 760 32.634 13.000 -15.955 1.00 82.49 N +ATOM 6061 NH1 ARG A 760 34.013 14.778 -16.438 1.00 82.49 N +ATOM 6062 NH2 ARG A 760 32.714 13.877 -18.028 1.00 82.49 N +ATOM 6063 CZ ARG A 760 33.134 13.880 -16.798 1.00 82.49 C +ATOM 6064 N PRO A 761 27.655 11.510 -12.540 1.00 75.75 N +ATOM 6065 CA PRO A 761 26.195 11.623 -12.470 1.00 75.75 C +ATOM 6066 C PRO A 761 25.550 12.331 -13.674 1.00 75.75 C +ATOM 6067 CB PRO A 761 25.922 12.386 -11.171 1.00 75.75 C +ATOM 6068 O PRO A 761 24.430 11.988 -14.050 1.00 75.75 O +ATOM 6069 CG PRO A 761 27.120 12.029 -10.295 1.00 75.75 C +ATOM 6070 CD PRO A 761 28.266 11.962 -11.297 1.00 75.75 C +ATOM 6071 N TRP A 762 26.248 13.299 -14.276 1.00 78.50 N +ATOM 6072 CA TRP A 762 25.766 14.069 -15.427 1.00 78.50 C +ATOM 6073 C TRP A 762 25.870 13.327 -16.763 1.00 78.50 C +ATOM 6074 CB TRP A 762 26.513 15.402 -15.483 1.00 78.50 C +ATOM 6075 O TRP A 762 25.161 13.695 -17.696 1.00 78.50 O +ATOM 6076 CG TRP A 762 28.005 15.307 -15.431 1.00 78.50 C +ATOM 6077 CD1 TRP A 762 28.820 15.069 -16.482 1.00 78.50 C +ATOM 6078 CD2 TRP A 762 28.875 15.425 -14.268 1.00 78.50 C +ATOM 6079 CE2 TRP A 762 30.227 15.380 -14.715 1.00 78.50 C +ATOM 6080 CE3 TRP A 762 28.656 15.583 -12.881 1.00 78.50 C +ATOM 6081 NE1 TRP A 762 30.132 15.119 -16.065 1.00 78.50 N +ATOM 6082 CH2 TRP A 762 31.058 15.705 -12.463 1.00 78.50 C +ATOM 6083 CZ2 TRP A 762 31.302 15.580 -13.841 1.00 78.50 C +ATOM 6084 CZ3 TRP A 762 29.736 15.695 -11.984 1.00 78.50 C +ATOM 6085 N ASP A 763 26.653 12.246 -16.851 1.00 81.94 N +ATOM 6086 CA ASP A 763 26.803 11.472 -18.094 1.00 81.94 C +ATOM 6087 C ASP A 763 25.471 10.826 -18.530 1.00 81.94 C +ATOM 6088 CB ASP A 763 27.899 10.405 -17.923 1.00 81.94 C +ATOM 6089 O ASP A 763 25.257 10.534 -19.702 1.00 81.94 O +ATOM 6090 CG ASP A 763 29.300 10.959 -17.603 1.00 81.94 C +ATOM 6091 OD1 ASP A 763 29.615 12.140 -17.893 1.00 81.94 O +ATOM 6092 OD2 ASP A 763 30.083 10.203 -16.997 1.00 81.94 O +ATOM 6093 N PHE A 764 24.528 10.668 -17.595 1.00 84.47 N +ATOM 6094 CA PHE A 764 23.213 10.065 -17.830 1.00 84.47 C +ATOM 6095 C PHE A 764 22.061 11.081 -17.797 1.00 84.47 C +ATOM 6096 CB PHE A 764 23.014 8.924 -16.829 1.00 84.47 C +ATOM 6097 O PHE A 764 20.892 10.693 -17.737 1.00 84.47 O +ATOM 6098 CG PHE A 764 24.160 7.934 -16.803 1.00 84.47 C +ATOM 6099 CD1 PHE A 764 24.376 7.079 -17.900 1.00 84.47 C +ATOM 6100 CD2 PHE A 764 25.059 7.925 -15.719 1.00 84.47 C +ATOM 6101 CE1 PHE A 764 25.486 6.215 -17.910 1.00 84.47 C +ATOM 6102 CE2 PHE A 764 26.171 7.064 -15.735 1.00 84.47 C +ATOM 6103 CZ PHE A 764 26.387 6.211 -16.831 1.00 84.47 C +ATOM 6104 N GLN A 765 22.357 12.386 -17.805 1.00 84.00 N +ATOM 6105 CA GLN A 765 21.325 13.424 -17.730 1.00 84.00 C +ATOM 6106 C GLN A 765 20.460 13.468 -18.998 1.00 84.00 C +ATOM 6107 CB GLN A 765 21.996 14.769 -17.422 1.00 84.00 C +ATOM 6108 O GLN A 765 19.254 13.695 -18.904 1.00 84.00 O +ATOM 6109 CG GLN A 765 20.981 15.864 -17.054 1.00 84.00 C +ATOM 6110 CD GLN A 765 21.638 17.104 -16.453 1.00 84.00 C +ATOM 6111 NE2 GLN A 765 20.864 18.065 -15.998 1.00 84.00 N +ATOM 6112 OE1 GLN A 765 22.844 17.236 -16.347 1.00 84.00 O +ATOM 6113 N ALA A 766 21.046 13.167 -20.161 1.00 88.74 N +ATOM 6114 CA ALA A 766 20.324 13.079 -21.429 1.00 88.74 C +ATOM 6115 C ALA A 766 19.215 12.009 -21.397 1.00 88.74 C +ATOM 6116 CB ALA A 766 21.340 12.814 -22.546 1.00 88.74 C +ATOM 6117 O ALA A 766 18.099 12.281 -21.835 1.00 88.74 O +ATOM 6118 N GLU A 767 19.476 10.833 -20.809 1.00 89.03 N +ATOM 6119 CA GLU A 767 18.480 9.755 -20.684 1.00 89.03 C +ATOM 6120 C GLU A 767 17.286 10.168 -19.805 1.00 89.03 C +ATOM 6121 CB GLU A 767 19.112 8.480 -20.087 1.00 89.03 C +ATOM 6122 O GLU A 767 16.137 9.878 -20.139 1.00 89.03 O +ATOM 6123 CG GLU A 767 20.184 7.794 -20.953 1.00 89.03 C +ATOM 6124 CD GLU A 767 20.719 6.478 -20.331 1.00 89.03 C +ATOM 6125 OE1 GLU A 767 21.552 5.807 -20.977 1.00 89.03 O +ATOM 6126 OE2 GLU A 767 20.308 6.097 -19.204 1.00 89.03 O +ATOM 6127 N GLU A 768 17.527 10.863 -18.685 1.00 89.86 N +ATOM 6128 CA GLU A 768 16.444 11.343 -17.810 1.00 89.86 C +ATOM 6129 C GLU A 768 15.658 12.504 -18.437 1.00 89.86 C +ATOM 6130 CB GLU A 768 16.986 11.762 -16.433 1.00 89.86 C +ATOM 6131 O GLU A 768 14.448 12.603 -18.223 1.00 89.86 O +ATOM 6132 CG GLU A 768 17.380 10.586 -15.521 1.00 89.86 C +ATOM 6133 CD GLU A 768 16.212 9.708 -15.007 1.00 89.86 C +ATOM 6134 OE1 GLU A 768 16.483 8.562 -14.573 1.00 89.86 O +ATOM 6135 OE2 GLU A 768 15.029 10.133 -14.955 1.00 89.86 O +ATOM 6136 N CYS A 769 16.312 13.372 -19.217 1.00 91.12 N +ATOM 6137 CA CYS A 769 15.637 14.431 -19.971 1.00 91.12 C +ATOM 6138 C CYS A 769 14.764 13.860 -21.096 1.00 91.12 C +ATOM 6139 CB CYS A 769 16.670 15.430 -20.505 1.00 91.12 C +ATOM 6140 O CYS A 769 13.603 14.246 -21.201 1.00 91.12 O +ATOM 6141 SG CYS A 769 17.334 16.425 -19.134 1.00 91.12 S +ATOM 6142 N ALA A 770 15.275 12.900 -21.874 1.00 92.78 N +ATOM 6143 CA ALA A 770 14.500 12.220 -22.912 1.00 92.78 C +ATOM 6144 C ALA A 770 13.291 11.479 -22.321 1.00 92.78 C +ATOM 6145 CB ALA A 770 15.431 11.260 -23.661 1.00 92.78 C +ATOM 6146 O ALA A 770 12.177 11.588 -22.826 1.00 92.78 O +ATOM 6147 N LEU A 771 13.486 10.786 -21.193 1.00 93.84 N +ATOM 6148 CA LEU A 771 12.393 10.124 -20.490 1.00 93.84 C +ATOM 6149 C LEU A 771 11.314 11.114 -20.039 1.00 93.84 C +ATOM 6150 CB LEU A 771 12.972 9.356 -19.295 1.00 93.84 C +ATOM 6151 O LEU A 771 10.133 10.822 -20.190 1.00 93.84 O +ATOM 6152 CG LEU A 771 11.906 8.627 -18.462 1.00 93.84 C +ATOM 6153 CD1 LEU A 771 11.205 7.522 -19.256 1.00 93.84 C +ATOM 6154 CD2 LEU A 771 12.582 8.036 -17.225 1.00 93.84 C +ATOM 6155 N ARG A 772 11.708 12.270 -19.489 1.00 93.56 N +ATOM 6156 CA ARG A 772 10.758 13.307 -19.065 1.00 93.56 C +ATOM 6157 C ARG A 772 9.929 13.818 -20.240 1.00 93.56 C +ATOM 6158 CB ARG A 772 11.507 14.444 -18.369 1.00 93.56 C +ATOM 6159 O ARG A 772 8.711 13.846 -20.129 1.00 93.56 O +ATOM 6160 CG ARG A 772 10.532 15.461 -17.750 1.00 93.56 C +ATOM 6161 CD ARG A 772 11.246 16.605 -17.021 1.00 93.56 C +ATOM 6162 NE ARG A 772 12.186 16.074 -16.008 1.00 93.56 N +ATOM 6163 NH1 ARG A 772 14.153 16.610 -17.071 1.00 93.56 N +ATOM 6164 NH2 ARG A 772 14.161 15.062 -15.485 1.00 93.56 N +ATOM 6165 CZ ARG A 772 13.490 15.935 -16.176 1.00 93.56 C +ATOM 6166 N ALA A 773 10.576 14.115 -21.366 1.00 93.49 N +ATOM 6167 CA ALA A 773 9.888 14.558 -22.575 1.00 93.49 C +ATOM 6168 C ALA A 773 8.873 13.514 -23.077 1.00 93.49 C +ATOM 6169 CB ALA A 773 10.944 14.874 -23.640 1.00 93.49 C +ATOM 6170 O ALA A 773 7.756 13.867 -23.446 1.00 93.49 O +ATOM 6171 N ASN A 774 9.218 12.222 -23.043 1.00 95.30 N +ATOM 6172 CA ASN A 774 8.287 11.159 -23.433 1.00 95.30 C +ATOM 6173 C ASN A 774 7.081 11.065 -22.490 1.00 95.30 C +ATOM 6174 CB ASN A 774 9.023 9.814 -23.490 1.00 95.30 C +ATOM 6175 O ASN A 774 5.957 10.881 -22.947 1.00 95.30 O +ATOM 6176 CG ASN A 774 10.021 9.707 -24.627 1.00 95.30 C +ATOM 6177 ND2 ASN A 774 10.696 8.588 -24.722 1.00 95.30 N +ATOM 6178 OD1 ASN A 774 10.191 10.584 -25.455 1.00 95.30 O +ATOM 6179 N ILE A 775 7.301 11.217 -21.181 1.00 95.23 N +ATOM 6180 CA ILE A 775 6.219 11.201 -20.193 1.00 95.23 C +ATOM 6181 C ILE A 775 5.290 12.406 -20.373 1.00 95.23 C +ATOM 6182 CB ILE A 775 6.794 11.169 -18.768 1.00 95.23 C +ATOM 6183 O ILE A 775 4.075 12.243 -20.325 1.00 95.23 O +ATOM 6184 CG1 ILE A 775 7.575 9.872 -18.470 1.00 95.23 C +ATOM 6185 CG2 ILE A 775 5.657 11.284 -17.749 1.00 95.23 C +ATOM 6186 CD1 ILE A 775 8.548 10.054 -17.298 1.00 95.23 C +ATOM 6187 N GLU A 776 5.846 13.601 -20.583 1.00 92.23 N +ATOM 6188 CA GLU A 776 5.069 14.823 -20.820 1.00 92.23 C +ATOM 6189 C GLU A 776 4.209 14.692 -22.078 1.00 92.23 C +ATOM 6190 CB GLU A 776 6.016 16.029 -20.927 1.00 92.23 C +ATOM 6191 O GLU A 776 3.014 14.963 -22.020 1.00 92.23 O +ATOM 6192 CG GLU A 776 6.565 16.444 -19.550 1.00 92.23 C +ATOM 6193 CD GLU A 776 7.728 17.451 -19.614 1.00 92.23 C +ATOM 6194 OE1 GLU A 776 8.241 17.792 -18.519 1.00 92.23 O +ATOM 6195 OE2 GLU A 776 8.179 17.800 -20.727 1.00 92.23 O +ATOM 6196 N ARG A 777 4.776 14.181 -23.179 1.00 90.25 N +ATOM 6197 CA ARG A 777 4.030 13.908 -24.418 1.00 90.25 C +ATOM 6198 C ARG A 777 2.908 12.899 -24.211 1.00 90.25 C +ATOM 6199 CB ARG A 777 4.980 13.391 -25.501 1.00 90.25 C +ATOM 6200 O ARG A 777 1.793 13.143 -24.655 1.00 90.25 O +ATOM 6201 CG ARG A 777 5.885 14.499 -26.044 1.00 90.25 C +ATOM 6202 CD ARG A 777 6.924 13.861 -26.963 1.00 90.25 C +ATOM 6203 NE ARG A 777 7.893 14.851 -27.452 1.00 90.25 N +ATOM 6204 NH1 ARG A 777 9.182 13.373 -28.639 1.00 90.25 N +ATOM 6205 NH2 ARG A 777 9.711 15.546 -28.625 1.00 90.25 N +ATOM 6206 CZ ARG A 777 8.922 14.586 -28.233 1.00 90.25 C +ATOM 6207 N PHE A 778 3.190 11.793 -23.524 1.00 93.06 N +ATOM 6208 CA PHE A 778 2.182 10.787 -23.192 1.00 93.06 C +ATOM 6209 C PHE A 778 1.038 11.385 -22.368 1.00 93.06 C +ATOM 6210 CB PHE A 778 2.863 9.638 -22.441 1.00 93.06 C +ATOM 6211 O PHE A 778 -0.128 11.190 -22.699 1.00 93.06 O +ATOM 6212 CG PHE A 778 1.906 8.723 -21.700 1.00 93.06 C +ATOM 6213 CD1 PHE A 778 1.721 8.860 -20.312 1.00 93.06 C +ATOM 6214 CD2 PHE A 778 1.154 7.772 -22.407 1.00 93.06 C +ATOM 6215 CE1 PHE A 778 0.790 8.051 -19.634 1.00 93.06 C +ATOM 6216 CE2 PHE A 778 0.236 6.951 -21.733 1.00 93.06 C +ATOM 6217 CZ PHE A 778 0.046 7.091 -20.346 1.00 93.06 C +ATOM 6218 N ASN A 779 1.363 12.143 -21.319 1.00 93.15 N +ATOM 6219 CA ASN A 779 0.349 12.731 -20.452 1.00 93.15 C +ATOM 6220 C ASN A 779 -0.474 13.805 -21.174 1.00 93.15 C +ATOM 6221 CB ASN A 779 1.007 13.290 -19.182 1.00 93.15 C +ATOM 6222 O ASN A 779 -1.693 13.819 -21.022 1.00 93.15 O +ATOM 6223 CG ASN A 779 1.370 12.232 -18.157 1.00 93.15 C +ATOM 6224 ND2 ASN A 779 2.142 12.592 -17.161 1.00 93.15 N +ATOM 6225 OD1 ASN A 779 0.947 11.089 -18.183 1.00 93.15 O +ATOM 6226 N ALA A 780 0.173 14.660 -21.971 1.00 87.77 N +ATOM 6227 CA ALA A 780 -0.507 15.668 -22.778 1.00 87.77 C +ATOM 6228 C ALA A 780 -1.466 15.008 -23.779 1.00 87.77 C +ATOM 6229 CB ALA A 780 0.544 16.539 -23.476 1.00 87.77 C +ATOM 6230 O ALA A 780 -2.645 15.333 -23.808 1.00 87.77 O +ATOM 6231 N ARG A 781 -0.989 14.002 -24.525 1.00 87.41 N +ATOM 6232 CA ARG A 781 -1.797 13.269 -25.509 1.00 87.41 C +ATOM 6233 C ARG A 781 -3.007 12.575 -24.880 1.00 87.41 C +ATOM 6234 CB ARG A 781 -0.890 12.266 -26.245 1.00 87.41 C +ATOM 6235 O ARG A 781 -4.078 12.577 -25.471 1.00 87.41 O +ATOM 6236 CG ARG A 781 -1.612 11.498 -27.365 1.00 87.41 C +ATOM 6237 CD ARG A 781 -0.656 10.586 -28.158 1.00 87.41 C +ATOM 6238 NE ARG A 781 -0.148 9.437 -27.370 1.00 87.41 N +ATOM 6239 NH1 ARG A 781 -2.001 8.089 -27.542 1.00 87.41 N +ATOM 6240 NH2 ARG A 781 -0.326 7.430 -26.292 1.00 87.41 N +ATOM 6241 CZ ARG A 781 -0.813 8.331 -27.085 1.00 87.41 C +ATOM 6242 N ARG A 782 -2.831 11.945 -23.714 1.00 89.15 N +ATOM 6243 CA ARG A 782 -3.844 11.052 -23.129 1.00 89.15 C +ATOM 6244 C ARG A 782 -4.828 11.738 -22.182 1.00 89.15 C +ATOM 6245 CB ARG A 782 -3.117 9.885 -22.457 1.00 89.15 C +ATOM 6246 O ARG A 782 -5.973 11.306 -22.103 1.00 89.15 O +ATOM 6247 CG ARG A 782 -4.063 8.754 -22.027 1.00 89.15 C +ATOM 6248 CD ARG A 782 -3.187 7.621 -21.507 1.00 89.15 C +ATOM 6249 NE ARG A 782 -3.950 6.456 -21.026 1.00 89.15 N +ATOM 6250 NH1 ARG A 782 -3.249 5.008 -22.653 1.00 89.15 N +ATOM 6251 NH2 ARG A 782 -4.437 4.247 -20.930 1.00 89.15 N +ATOM 6252 CZ ARG A 782 -3.891 5.246 -21.548 1.00 89.15 C +ATOM 6253 N TYR A 783 -4.400 12.755 -21.433 1.00 90.26 N +ATOM 6254 CA TYR A 783 -5.221 13.346 -20.363 1.00 90.26 C +ATOM 6255 C TYR A 783 -5.588 14.806 -20.591 1.00 90.26 C +ATOM 6256 CB TYR A 783 -4.514 13.209 -19.011 1.00 90.26 C +ATOM 6257 O TYR A 783 -6.542 15.290 -19.978 1.00 90.26 O +ATOM 6258 CG TYR A 783 -4.062 11.803 -18.702 1.00 90.26 C +ATOM 6259 CD1 TYR A 783 -5.003 10.791 -18.444 1.00 90.26 C +ATOM 6260 CD2 TYR A 783 -2.694 11.505 -18.740 1.00 90.26 C +ATOM 6261 CE1 TYR A 783 -4.565 9.479 -18.192 1.00 90.26 C +ATOM 6262 CE2 TYR A 783 -2.256 10.188 -18.562 1.00 90.26 C +ATOM 6263 OH TYR A 783 -2.717 7.929 -18.119 1.00 90.26 O +ATOM 6264 CZ TYR A 783 -3.192 9.181 -18.272 1.00 90.26 C +ATOM 6265 N ASP A 784 -4.856 15.522 -21.440 1.00 82.26 N +ATOM 6266 CA ASP A 784 -5.070 16.950 -21.630 1.00 82.26 C +ATOM 6267 C ASP A 784 -6.187 17.198 -22.653 1.00 82.26 C +ATOM 6268 CB ASP A 784 -3.735 17.636 -21.940 1.00 82.26 C +ATOM 6269 O ASP A 784 -5.960 17.433 -23.837 1.00 82.26 O +ATOM 6270 CG ASP A 784 -3.729 19.096 -21.514 1.00 82.26 C +ATOM 6271 OD1 ASP A 784 -4.824 19.683 -21.345 1.00 82.26 O +ATOM 6272 OD2 ASP A 784 -2.621 19.651 -21.375 1.00 82.26 O +ATOM 6273 N ARG A 785 -7.441 17.123 -22.187 1.00 63.50 N +ATOM 6274 CA ARG A 785 -8.636 17.354 -23.024 1.00 63.50 C +ATOM 6275 C ARG A 785 -8.745 18.790 -23.551 1.00 63.50 C +ATOM 6276 CB ARG A 785 -9.916 16.990 -22.253 1.00 63.50 C +ATOM 6277 O ARG A 785 -9.532 19.033 -24.457 1.00 63.50 O +ATOM 6278 CG ARG A 785 -10.046 15.488 -21.974 1.00 63.50 C +ATOM 6279 CD ARG A 785 -11.412 15.203 -21.338 1.00 63.50 C +ATOM 6280 NE ARG A 785 -11.593 13.767 -21.061 1.00 63.50 N +ATOM 6281 NH1 ARG A 785 -13.716 13.894 -20.196 1.00 63.50 N +ATOM 6282 NH2 ARG A 785 -12.694 11.913 -20.329 1.00 63.50 N +ATOM 6283 CZ ARG A 785 -12.663 13.200 -20.532 1.00 63.50 C +ATOM 6284 N ALA A 786 -8.001 19.737 -22.974 1.00 56.30 N +ATOM 6285 CA ALA A 786 -8.036 21.146 -23.369 1.00 56.30 C +ATOM 6286 C ALA A 786 -7.157 21.450 -24.594 1.00 56.30 C +ATOM 6287 CB ALA A 786 -7.634 21.992 -22.156 1.00 56.30 C +ATOM 6288 O ALA A 786 -7.306 22.509 -25.198 1.00 56.30 O +ATOM 6289 N HIS A 787 -6.274 20.524 -24.976 1.00 52.15 N +ATOM 6290 CA HIS A 787 -5.328 20.695 -26.071 1.00 52.15 C +ATOM 6291 C HIS A 787 -5.591 19.681 -27.184 1.00 52.15 C +ATOM 6292 CB HIS A 787 -3.889 20.646 -25.540 1.00 52.15 C +ATOM 6293 O HIS A 787 -4.686 18.966 -27.618 1.00 52.15 O +ATOM 6294 CG HIS A 787 -3.573 21.726 -24.540 1.00 52.15 C +ATOM 6295 CD2 HIS A 787 -2.975 22.932 -24.790 1.00 52.15 C +ATOM 6296 ND1 HIS A 787 -3.772 21.657 -23.183 1.00 52.15 N +ATOM 6297 CE1 HIS A 787 -3.276 22.766 -22.627 1.00 52.15 C +ATOM 6298 NE2 HIS A 787 -2.783 23.589 -23.567 1.00 52.15 N +ATOM 6299 N SER A 788 -6.817 19.659 -27.719 1.00 54.35 N +ATOM 6300 CA SER A 788 -6.947 19.383 -29.151 1.00 54.35 C +ATOM 6301 C SER A 788 -6.027 20.393 -29.829 1.00 54.35 C +ATOM 6302 CB SER A 788 -8.387 19.585 -29.644 1.00 54.35 C +ATOM 6303 O SER A 788 -6.325 21.586 -29.808 1.00 54.35 O +ATOM 6304 OG SER A 788 -9.312 18.902 -28.822 1.00 54.35 O +ATOM 6305 N ASN A 789 -4.847 19.959 -30.283 1.00 54.67 N +ATOM 6306 CA ASN A 789 -3.916 20.849 -30.964 1.00 54.67 C +ATOM 6307 C ASN A 789 -4.731 21.593 -32.034 1.00 54.67 C +ATOM 6308 CB ASN A 789 -2.798 20.014 -31.604 1.00 54.67 C +ATOM 6309 O ASN A 789 -5.395 20.908 -32.814 1.00 54.67 O +ATOM 6310 CG ASN A 789 -1.727 20.853 -32.279 1.00 54.67 C +ATOM 6311 ND2 ASN A 789 -0.786 20.270 -32.973 1.00 54.67 N +ATOM 6312 OD1 ASN A 789 -1.717 22.062 -32.198 1.00 54.67 O +ATOM 6313 N PRO A 790 -4.776 22.935 -32.053 1.00 57.02 N +ATOM 6314 CA PRO A 790 -5.603 23.666 -33.009 1.00 57.02 C +ATOM 6315 C PRO A 790 -5.302 23.271 -34.461 1.00 57.02 C +ATOM 6316 CB PRO A 790 -5.355 25.151 -32.723 1.00 57.02 C +ATOM 6317 O PRO A 790 -6.219 23.241 -35.276 1.00 57.02 O +ATOM 6318 CG PRO A 790 -4.088 25.177 -31.867 1.00 57.02 C +ATOM 6319 CD PRO A 790 -4.134 23.849 -31.127 1.00 57.02 C +ATOM 6320 N ASP A 791 -4.067 22.846 -34.749 1.00 54.96 N +ATOM 6321 CA ASP A 791 -3.655 22.300 -36.050 1.00 54.96 C +ATOM 6322 C ASP A 791 -4.346 20.969 -36.424 1.00 54.96 C +ATOM 6323 CB ASP A 791 -2.134 22.066 -36.041 1.00 54.96 C +ATOM 6324 O ASP A 791 -4.279 20.532 -37.571 1.00 54.96 O +ATOM 6325 CG ASP A 791 -1.281 23.308 -35.765 1.00 54.96 C +ATOM 6326 OD1 ASP A 791 -1.753 24.437 -36.023 1.00 54.96 O +ATOM 6327 OD2 ASP A 791 -0.137 23.099 -35.294 1.00 54.96 O +ATOM 6328 N PHE A 792 -4.980 20.298 -35.459 1.00 55.25 N +ATOM 6329 CA PHE A 792 -5.641 18.995 -35.590 1.00 55.25 C +ATOM 6330 C PHE A 792 -7.149 19.052 -35.297 1.00 55.25 C +ATOM 6331 CB PHE A 792 -4.940 17.949 -34.699 1.00 55.25 C +ATOM 6332 O PHE A 792 -7.798 18.007 -35.231 1.00 55.25 O +ATOM 6333 CG PHE A 792 -3.437 17.789 -34.877 1.00 55.25 C +ATOM 6334 CD1 PHE A 792 -2.839 17.873 -36.148 1.00 55.25 C +ATOM 6335 CD2 PHE A 792 -2.624 17.508 -33.764 1.00 55.25 C +ATOM 6336 CE1 PHE A 792 -1.445 17.768 -36.285 1.00 55.25 C +ATOM 6337 CE2 PHE A 792 -1.227 17.426 -33.892 1.00 55.25 C +ATOM 6338 CZ PHE A 792 -0.633 17.576 -35.155 1.00 55.25 C +ATOM 6339 N LEU A 793 -7.729 20.246 -35.126 1.00 61.15 N +ATOM 6340 CA LEU A 793 -9.183 20.400 -35.169 1.00 61.15 C +ATOM 6341 C LEU A 793 -9.662 20.213 -36.621 1.00 61.15 C +ATOM 6342 CB LEU A 793 -9.597 21.766 -34.594 1.00 61.15 C +ATOM 6343 O LEU A 793 -8.952 20.616 -37.545 1.00 61.15 O +ATOM 6344 CG LEU A 793 -9.421 21.876 -33.067 1.00 61.15 C +ATOM 6345 CD1 LEU A 793 -9.651 23.320 -32.621 1.00 61.15 C +ATOM 6346 CD2 LEU A 793 -10.417 20.990 -32.309 1.00 61.15 C +ATOM 6347 N PRO A 794 -10.849 19.622 -36.859 1.00 60.31 N +ATOM 6348 CA PRO A 794 -11.428 19.595 -38.195 1.00 60.31 C +ATOM 6349 C PRO A 794 -11.447 21.015 -38.765 1.00 60.31 C +ATOM 6350 CB PRO A 794 -12.847 19.032 -38.038 1.00 60.31 C +ATOM 6351 O PRO A 794 -11.959 21.927 -38.112 1.00 60.31 O +ATOM 6352 CG PRO A 794 -12.798 18.282 -36.707 1.00 60.31 C +ATOM 6353 CD PRO A 794 -11.761 19.046 -35.888 1.00 60.31 C +ATOM 6354 N VAL A 795 -10.884 21.203 -39.962 1.00 65.23 N +ATOM 6355 CA VAL A 795 -10.940 22.499 -40.644 1.00 65.23 C +ATOM 6356 C VAL A 795 -12.408 22.875 -40.804 1.00 65.23 C +ATOM 6357 CB VAL A 795 -10.216 22.485 -42.005 1.00 65.23 C +ATOM 6358 O VAL A 795 -13.212 22.088 -41.314 1.00 65.23 O +ATOM 6359 CG1 VAL A 795 -10.304 23.846 -42.710 1.00 65.23 C +ATOM 6360 CG2 VAL A 795 -8.729 22.146 -41.825 1.00 65.23 C +ATOM 6361 N ASP A 796 -12.765 24.066 -40.330 1.00 68.75 N +ATOM 6362 CA ASP A 796 -14.114 24.584 -40.481 1.00 68.75 C +ATOM 6363 C ASP A 796 -14.380 24.872 -41.962 1.00 68.75 C +ATOM 6364 CB ASP A 796 -14.319 25.813 -39.592 1.00 68.75 C +ATOM 6365 O ASP A 796 -13.995 25.904 -42.506 1.00 68.75 O +ATOM 6366 CG ASP A 796 -15.768 26.304 -39.612 1.00 68.75 C +ATOM 6367 OD1 ASP A 796 -16.622 25.698 -40.305 1.00 68.75 O +ATOM 6368 OD2 ASP A 796 -16.034 27.290 -38.892 1.00 68.75 O +ATOM 6369 N ASN A 797 -15.032 23.924 -42.631 1.00 74.33 N +ATOM 6370 CA ASN A 797 -15.394 24.040 -44.041 1.00 74.33 C +ATOM 6371 C ASN A 797 -16.674 24.874 -44.253 1.00 74.33 C +ATOM 6372 CB ASN A 797 -15.483 22.626 -44.642 1.00 74.33 C +ATOM 6373 O ASN A 797 -17.158 24.996 -45.381 1.00 74.33 O +ATOM 6374 CG ASN A 797 -14.134 21.924 -44.680 1.00 74.33 C +ATOM 6375 ND2 ASN A 797 -14.096 20.636 -44.435 1.00 74.33 N +ATOM 6376 OD1 ASN A 797 -13.103 22.505 -44.962 1.00 74.33 O +ATOM 6377 N CYS A 798 -17.266 25.439 -43.193 1.00 80.43 N +ATOM 6378 CA CYS A 798 -18.443 26.288 -43.304 1.00 80.43 C +ATOM 6379 C CYS A 798 -18.032 27.722 -43.658 1.00 80.43 C +ATOM 6380 CB CYS A 798 -19.251 26.214 -42.006 1.00 80.43 C +ATOM 6381 O CYS A 798 -17.621 28.504 -42.802 1.00 80.43 O +ATOM 6382 SG CYS A 798 -20.775 27.192 -42.166 1.00 80.43 S +ATOM 6383 N LEU A 799 -18.232 28.103 -44.922 1.00 75.49 N +ATOM 6384 CA LEU A 799 -17.907 29.437 -45.444 1.00 75.49 C +ATOM 6385 C LEU A 799 -18.491 30.579 -44.588 1.00 75.49 C +ATOM 6386 CB LEU A 799 -18.430 29.517 -46.897 1.00 75.49 C +ATOM 6387 O LEU A 799 -17.844 31.599 -44.376 1.00 75.49 O +ATOM 6388 CG LEU A 799 -17.444 30.194 -47.872 1.00 75.49 C +ATOM 6389 CD1 LEU A 799 -17.023 29.209 -48.965 1.00 75.49 C +ATOM 6390 CD2 LEU A 799 -18.078 31.406 -48.553 1.00 75.49 C +ATOM 6391 N GLN A 800 -19.706 30.391 -44.062 1.00 78.58 N +ATOM 6392 CA GLN A 800 -20.391 31.369 -43.212 1.00 78.58 C +ATOM 6393 C GLN A 800 -19.722 31.533 -41.839 1.00 78.58 C +ATOM 6394 CB GLN A 800 -21.849 30.914 -43.010 1.00 78.58 C +ATOM 6395 O GLN A 800 -19.711 32.631 -41.287 1.00 78.58 O +ATOM 6396 CG GLN A 800 -22.855 32.080 -43.025 1.00 78.58 C +ATOM 6397 CD GLN A 800 -23.732 32.141 -44.277 1.00 78.58 C +ATOM 6398 NE2 GLN A 800 -24.594 33.128 -44.380 1.00 78.58 N +ATOM 6399 OE1 GLN A 800 -23.699 31.317 -45.174 1.00 78.58 O +ATOM 6400 N SER A 801 -19.194 30.438 -41.292 1.00 78.85 N +ATOM 6401 CA SER A 801 -18.508 30.410 -40.001 1.00 78.85 C +ATOM 6402 C SER A 801 -17.114 31.025 -40.125 1.00 78.85 C +ATOM 6403 CB SER A 801 -18.447 28.966 -39.511 1.00 78.85 C +ATOM 6404 O SER A 801 -16.778 31.935 -39.369 1.00 78.85 O +ATOM 6405 OG SER A 801 -17.875 28.901 -38.230 1.00 78.85 O +ATOM 6406 N VAL A 802 -16.366 30.649 -41.170 1.00 76.37 N +ATOM 6407 CA VAL A 802 -15.044 31.216 -41.484 1.00 76.37 C +ATOM 6408 C VAL A 802 -15.121 32.725 -41.732 1.00 76.37 C +ATOM 6409 CB VAL A 802 -14.418 30.492 -42.692 1.00 76.37 C +ATOM 6410 O VAL A 802 -14.363 33.482 -41.135 1.00 76.37 O +ATOM 6411 CG1 VAL A 802 -13.061 31.088 -43.086 1.00 76.37 C +ATOM 6412 CG2 VAL A 802 -14.191 29.008 -42.388 1.00 76.37 C +ATOM 6413 N LEU A 803 -16.070 33.194 -42.553 1.00 74.00 N +ATOM 6414 CA LEU A 803 -16.266 34.631 -42.804 1.00 74.00 C +ATOM 6415 C LEU A 803 -16.837 35.390 -41.593 1.00 74.00 C +ATOM 6416 CB LEU A 803 -17.192 34.821 -44.019 1.00 74.00 C +ATOM 6417 O LEU A 803 -16.758 36.617 -41.544 1.00 74.00 O +ATOM 6418 CG LEU A 803 -16.594 34.408 -45.375 1.00 74.00 C +ATOM 6419 CD1 LEU A 803 -17.675 34.542 -46.450 1.00 74.00 C +ATOM 6420 CD2 LEU A 803 -15.412 35.289 -45.784 1.00 74.00 C +ATOM 6421 N GLY A 804 -17.439 34.680 -40.636 1.00 76.91 N +ATOM 6422 CA GLY A 804 -17.973 35.247 -39.399 1.00 76.91 C +ATOM 6423 C GLY A 804 -16.927 35.428 -38.295 1.00 76.91 C +ATOM 6424 O GLY A 804 -17.189 36.153 -37.332 1.00 76.91 O +ATOM 6425 N GLN A 805 -15.751 34.802 -38.412 1.00 75.60 N +ATOM 6426 CA GLN A 805 -14.677 34.959 -37.435 1.00 75.60 C +ATOM 6427 C GLN A 805 -14.037 36.349 -37.543 1.00 75.60 C +ATOM 6428 CB GLN A 805 -13.624 33.848 -37.575 1.00 75.60 C +ATOM 6429 O GLN A 805 -13.565 36.769 -38.599 1.00 75.60 O +ATOM 6430 CG GLN A 805 -14.109 32.505 -37.005 1.00 75.60 C +ATOM 6431 CD GLN A 805 -13.020 31.435 -36.979 1.00 75.60 C +ATOM 6432 NE2 GLN A 805 -13.308 30.260 -36.465 1.00 75.60 N +ATOM 6433 OE1 GLN A 805 -11.892 31.626 -37.396 1.00 75.60 O +ATOM 6434 N ARG A 806 -13.983 37.076 -36.419 1.00 72.27 N +ATOM 6435 CA ARG A 806 -13.165 38.290 -36.310 1.00 72.27 C +ATOM 6436 C ARG A 806 -11.702 37.886 -36.168 1.00 72.27 C +ATOM 6437 CB ARG A 806 -13.593 39.158 -35.119 1.00 72.27 C +ATOM 6438 O ARG A 806 -11.311 37.367 -35.129 1.00 72.27 O +ATOM 6439 CG ARG A 806 -14.772 40.075 -35.457 1.00 72.27 C +ATOM 6440 CD ARG A 806 -14.996 41.035 -34.286 1.00 72.27 C +ATOM 6441 NE ARG A 806 -16.034 42.036 -34.590 1.00 72.27 N +ATOM 6442 NH1 ARG A 806 -15.613 43.398 -32.795 1.00 72.27 N +ATOM 6443 NH2 ARG A 806 -17.202 43.963 -34.262 1.00 72.27 N +ATOM 6444 CZ ARG A 806 -16.279 43.123 -33.882 1.00 72.27 C +ATOM 6445 N VAL A 807 -10.912 38.147 -37.203 1.00 74.30 N +ATOM 6446 CA VAL A 807 -9.454 38.022 -37.155 1.00 74.30 C +ATOM 6447 C VAL A 807 -8.878 39.375 -36.745 1.00 74.30 C +ATOM 6448 CB VAL A 807 -8.892 37.534 -38.504 1.00 74.30 C +ATOM 6449 O VAL A 807 -9.016 40.353 -37.481 1.00 74.30 O +ATOM 6450 CG1 VAL A 807 -7.372 37.344 -38.435 1.00 74.30 C +ATOM 6451 CG2 VAL A 807 -9.520 36.193 -38.912 1.00 74.30 C +ATOM 6452 N ASP A 808 -8.252 39.437 -35.570 1.00 72.64 N +ATOM 6453 CA ASP A 808 -7.532 40.630 -35.124 1.00 72.64 C +ATOM 6454 C ASP A 808 -6.215 40.738 -35.901 1.00 72.64 C +ATOM 6455 CB ASP A 808 -7.313 40.614 -33.601 1.00 72.64 C +ATOM 6456 O ASP A 808 -5.268 39.979 -35.688 1.00 72.64 O +ATOM 6457 CG ASP A 808 -8.581 40.936 -32.796 1.00 72.64 C +ATOM 6458 OD1 ASP A 808 -9.413 41.743 -33.277 1.00 72.64 O +ATOM 6459 OD2 ASP A 808 -8.709 40.389 -31.678 1.00 72.64 O +ATOM 6460 N LEU A 809 -6.180 41.669 -36.853 1.00 77.63 N +ATOM 6461 CA LEU A 809 -5.006 41.943 -37.674 1.00 77.63 C +ATOM 6462 C LEU A 809 -4.115 42.988 -36.978 1.00 77.63 C +ATOM 6463 CB LEU A 809 -5.451 42.384 -39.079 1.00 77.63 C +ATOM 6464 O LEU A 809 -4.649 43.931 -36.389 1.00 77.63 O +ATOM 6465 CG LEU A 809 -6.164 41.266 -39.868 1.00 77.63 C +ATOM 6466 CD1 LEU A 809 -6.938 41.857 -41.045 1.00 77.63 C +ATOM 6467 CD2 LEU A 809 -5.176 40.222 -40.397 1.00 77.63 C +ATOM 6468 N PRO A 810 -2.775 42.859 -37.055 1.00 80.56 N +ATOM 6469 CA PRO A 810 -1.847 43.878 -36.562 1.00 80.56 C +ATOM 6470 C PRO A 810 -2.180 45.274 -37.115 1.00 80.56 C +ATOM 6471 CB PRO A 810 -0.464 43.405 -37.021 1.00 80.56 C +ATOM 6472 O PRO A 810 -2.595 45.397 -38.267 1.00 80.56 O +ATOM 6473 CG PRO A 810 -0.608 41.892 -37.141 1.00 80.56 C +ATOM 6474 CD PRO A 810 -2.047 41.731 -37.618 1.00 80.56 C +ATOM 6475 N GLU A 811 -1.996 46.337 -36.326 1.00 79.65 N +ATOM 6476 CA GLU A 811 -2.359 47.709 -36.741 1.00 79.65 C +ATOM 6477 C GLU A 811 -1.639 48.149 -38.031 1.00 79.65 C +ATOM 6478 CB GLU A 811 -2.038 48.707 -35.613 1.00 79.65 C +ATOM 6479 O GLU A 811 -2.204 48.846 -38.874 1.00 79.65 O +ATOM 6480 CG GLU A 811 -2.949 48.555 -34.382 1.00 79.65 C +ATOM 6481 CD GLU A 811 -2.674 49.602 -33.283 1.00 79.65 C +ATOM 6482 OE1 GLU A 811 -3.506 49.689 -32.350 1.00 79.65 O +ATOM 6483 OE2 GLU A 811 -1.641 50.307 -33.358 1.00 79.65 O +ATOM 6484 N ASP A 812 -0.408 47.682 -38.231 1.00 83.58 N +ATOM 6485 CA ASP A 812 0.417 47.920 -39.413 1.00 83.58 C +ATOM 6486 C ASP A 812 0.012 47.070 -40.627 1.00 83.58 C +ATOM 6487 CB ASP A 812 1.894 47.704 -39.043 1.00 83.58 C +ATOM 6488 O ASP A 812 0.394 47.394 -41.756 1.00 83.58 O +ATOM 6489 CG ASP A 812 2.236 46.282 -38.571 1.00 83.58 C +ATOM 6490 OD1 ASP A 812 1.400 45.667 -37.872 1.00 83.58 O +ATOM 6491 OD2 ASP A 812 3.355 45.830 -38.894 1.00 83.58 O +ATOM 6492 N PHE A 813 -0.803 46.027 -40.440 1.00 84.54 N +ATOM 6493 CA PHE A 813 -1.339 45.241 -41.551 1.00 84.54 C +ATOM 6494 C PHE A 813 -2.219 46.101 -42.458 1.00 84.54 C +ATOM 6495 CB PHE A 813 -2.125 44.032 -41.032 1.00 84.54 C +ATOM 6496 O PHE A 813 -2.124 45.986 -43.676 1.00 84.54 O +ATOM 6497 CG PHE A 813 -2.599 43.115 -42.141 1.00 84.54 C +ATOM 6498 CD1 PHE A 813 -3.915 43.213 -42.628 1.00 84.54 C +ATOM 6499 CD2 PHE A 813 -1.711 42.187 -42.713 1.00 84.54 C +ATOM 6500 CE1 PHE A 813 -4.351 42.362 -43.659 1.00 84.54 C +ATOM 6501 CE2 PHE A 813 -2.142 41.350 -43.758 1.00 84.54 C +ATOM 6502 CZ PHE A 813 -3.464 41.432 -44.227 1.00 84.54 C +ATOM 6503 N GLN A 814 -3.012 47.019 -41.892 1.00 78.72 N +ATOM 6504 CA GLN A 814 -3.829 47.939 -42.692 1.00 78.72 C +ATOM 6505 C GLN A 814 -2.967 48.859 -43.564 1.00 78.72 C +ATOM 6506 CB GLN A 814 -4.729 48.790 -41.785 1.00 78.72 C +ATOM 6507 O GLN A 814 -3.340 49.161 -44.693 1.00 78.72 O +ATOM 6508 CG GLN A 814 -5.798 47.956 -41.067 1.00 78.72 C +ATOM 6509 CD GLN A 814 -6.782 48.808 -40.270 1.00 78.72 C +ATOM 6510 NE2 GLN A 814 -7.677 48.189 -39.532 1.00 78.72 N +ATOM 6511 OE1 GLN A 814 -6.795 50.028 -40.293 1.00 78.72 O +ATOM 6512 N MET A 815 -1.800 49.278 -43.064 1.00 83.12 N +ATOM 6513 CA MET A 815 -0.884 50.150 -43.804 1.00 83.12 C +ATOM 6514 C MET A 815 -0.099 49.410 -44.890 1.00 83.12 C +ATOM 6515 CB MET A 815 0.092 50.830 -42.838 1.00 83.12 C +ATOM 6516 O MET A 815 0.280 50.016 -45.888 1.00 83.12 O +ATOM 6517 CG MET A 815 -0.623 51.733 -41.826 1.00 83.12 C +ATOM 6518 SD MET A 815 0.459 52.944 -41.015 1.00 83.12 S +ATOM 6519 CE MET A 815 0.717 54.106 -42.383 1.00 83.12 C +ATOM 6520 N ASN A 816 0.141 48.112 -44.701 1.00 87.75 N +ATOM 6521 CA ASN A 816 0.918 47.275 -45.615 1.00 87.75 C +ATOM 6522 C ASN A 816 0.049 46.313 -46.438 1.00 87.75 C +ATOM 6523 CB ASN A 816 2.000 46.545 -44.807 1.00 87.75 C +ATOM 6524 O ASN A 816 0.586 45.405 -47.073 1.00 87.75 O +ATOM 6525 CG ASN A 816 3.003 47.498 -44.187 1.00 87.75 C +ATOM 6526 ND2 ASN A 816 3.285 47.353 -42.915 1.00 87.75 N +ATOM 6527 OD1 ASN A 816 3.566 48.365 -44.835 1.00 87.75 O +ATOM 6528 N TYR A 817 -1.275 46.489 -46.429 1.00 86.49 N +ATOM 6529 CA TYR A 817 -2.220 45.553 -47.038 1.00 86.49 C +ATOM 6530 C TYR A 817 -1.960 45.352 -48.534 1.00 86.49 C +ATOM 6531 CB TYR A 817 -3.649 46.055 -46.801 1.00 86.49 C +ATOM 6532 O TYR A 817 -1.886 44.215 -48.998 1.00 86.49 O +ATOM 6533 CG TYR A 817 -4.698 45.140 -47.397 1.00 86.49 C +ATOM 6534 CD1 TYR A 817 -5.456 45.553 -48.509 1.00 86.49 C +ATOM 6535 CD2 TYR A 817 -4.877 43.852 -46.861 1.00 86.49 C +ATOM 6536 CE1 TYR A 817 -6.421 44.688 -49.056 1.00 86.49 C +ATOM 6537 CE2 TYR A 817 -5.823 42.974 -47.420 1.00 86.49 C +ATOM 6538 OH TYR A 817 -7.512 42.551 -49.070 1.00 86.49 O +ATOM 6539 CZ TYR A 817 -6.600 43.396 -48.520 1.00 86.49 C +ATOM 6540 N ASP A 818 -1.726 46.441 -49.268 1.00 87.05 N +ATOM 6541 CA ASP A 818 -1.447 46.392 -50.707 1.00 87.05 C +ATOM 6542 C ASP A 818 -0.146 45.629 -51.006 1.00 87.05 C +ATOM 6543 CB ASP A 818 -1.362 47.825 -51.257 1.00 87.05 C +ATOM 6544 O ASP A 818 -0.083 44.799 -51.912 1.00 87.05 O +ATOM 6545 CG ASP A 818 -2.672 48.610 -51.123 1.00 87.05 C +ATOM 6546 OD1 ASP A 818 -3.751 47.978 -51.178 1.00 87.05 O +ATOM 6547 OD2 ASP A 818 -2.580 49.846 -50.954 1.00 87.05 O +ATOM 6548 N LEU A 819 0.876 45.849 -50.177 1.00 86.85 N +ATOM 6549 CA LEU A 819 2.181 45.190 -50.267 1.00 86.85 C +ATOM 6550 C LEU A 819 2.082 43.694 -49.941 1.00 86.85 C +ATOM 6551 CB LEU A 819 3.141 45.931 -49.309 1.00 86.85 C +ATOM 6552 O LEU A 819 2.746 42.864 -50.565 1.00 86.85 O +ATOM 6553 CG LEU A 819 4.377 46.510 -50.021 1.00 86.85 C +ATOM 6554 CD1 LEU A 819 4.789 47.831 -49.373 1.00 86.85 C +ATOM 6555 CD2 LEU A 819 5.560 45.542 -49.943 1.00 86.85 C +ATOM 6556 N TRP A 820 1.237 43.339 -48.973 1.00 87.63 N +ATOM 6557 CA TRP A 820 0.929 41.952 -48.646 1.00 87.63 C +ATOM 6558 C TRP A 820 0.158 41.265 -49.778 1.00 87.63 C +ATOM 6559 CB TRP A 820 0.173 41.898 -47.315 1.00 87.63 C +ATOM 6560 O TRP A 820 0.522 40.151 -50.151 1.00 87.63 O +ATOM 6561 CG TRP A 820 -0.206 40.516 -46.892 1.00 87.63 C +ATOM 6562 CD1 TRP A 820 0.552 39.677 -46.151 1.00 87.63 C +ATOM 6563 CD2 TRP A 820 -1.421 39.776 -47.221 1.00 87.63 C +ATOM 6564 CE2 TRP A 820 -1.319 38.472 -46.652 1.00 87.63 C +ATOM 6565 CE3 TRP A 820 -2.594 40.073 -47.948 1.00 87.63 C +ATOM 6566 NE1 TRP A 820 -0.110 38.475 -45.992 1.00 87.63 N +ATOM 6567 CH2 TRP A 820 -3.468 37.826 -47.550 1.00 87.63 C +ATOM 6568 CZ2 TRP A 820 -2.318 37.502 -46.811 1.00 87.63 C +ATOM 6569 CZ3 TRP A 820 -3.606 39.108 -48.110 1.00 87.63 C +ATOM 6570 N LEU A 821 -0.839 41.926 -50.379 1.00 85.11 N +ATOM 6571 CA LEU A 821 -1.567 41.405 -51.541 1.00 85.11 C +ATOM 6572 C LEU A 821 -0.626 41.145 -52.720 1.00 85.11 C +ATOM 6573 CB LEU A 821 -2.664 42.394 -51.972 1.00 85.11 C +ATOM 6574 O LEU A 821 -0.658 40.059 -53.297 1.00 85.11 O +ATOM 6575 CG LEU A 821 -3.994 42.317 -51.208 1.00 85.11 C +ATOM 6576 CD1 LEU A 821 -4.907 43.423 -51.735 1.00 85.11 C +ATOM 6577 CD2 LEU A 821 -4.704 40.980 -51.440 1.00 85.11 C +ATOM 6578 N GLU A 822 0.249 42.097 -53.051 1.00 87.33 N +ATOM 6579 CA GLU A 822 1.247 41.900 -54.104 1.00 87.33 C +ATOM 6580 C GLU A 822 2.148 40.705 -53.809 1.00 87.33 C +ATOM 6581 CB GLU A 822 2.087 43.168 -54.326 1.00 87.33 C +ATOM 6582 O GLU A 822 2.323 39.852 -54.680 1.00 87.33 O +ATOM 6583 CG GLU A 822 1.594 43.943 -55.556 1.00 87.33 C +ATOM 6584 CD GLU A 822 2.473 45.158 -55.896 1.00 87.33 C +ATOM 6585 OE1 GLU A 822 2.366 45.632 -57.051 1.00 87.33 O +ATOM 6586 OE2 GLU A 822 3.267 45.591 -55.029 1.00 87.33 O +ATOM 6587 N ARG A 823 2.687 40.598 -52.590 1.00 84.98 N +ATOM 6588 CA ARG A 823 3.692 39.583 -52.244 1.00 84.98 C +ATOM 6589 C ARG A 823 3.123 38.181 -52.014 1.00 84.98 C +ATOM 6590 CB ARG A 823 4.478 40.066 -51.023 1.00 84.98 C +ATOM 6591 O ARG A 823 3.745 37.194 -52.387 1.00 84.98 O +ATOM 6592 CG ARG A 823 5.797 39.292 -50.897 1.00 84.98 C +ATOM 6593 CD ARG A 823 6.565 39.724 -49.650 1.00 84.98 C +ATOM 6594 NE ARG A 823 5.998 39.093 -48.452 1.00 84.98 N +ATOM 6595 NH1 ARG A 823 6.976 40.387 -46.830 1.00 84.98 N +ATOM 6596 NH2 ARG A 823 5.630 38.664 -46.292 1.00 84.98 N +ATOM 6597 CZ ARG A 823 6.208 39.397 -47.194 1.00 84.98 C +ATOM 6598 N GLU A 824 1.982 38.078 -51.347 1.00 80.73 N +ATOM 6599 CA GLU A 824 1.456 36.796 -50.864 1.00 80.73 C +ATOM 6600 C GLU A 824 0.287 36.271 -51.700 1.00 80.73 C +ATOM 6601 CB GLU A 824 1.061 36.903 -49.382 1.00 80.73 C +ATOM 6602 O GLU A 824 0.046 35.066 -51.685 1.00 80.73 O +ATOM 6603 CG GLU A 824 2.212 37.305 -48.441 1.00 80.73 C +ATOM 6604 CD GLU A 824 3.383 36.316 -48.384 1.00 80.73 C +ATOM 6605 OE1 GLU A 824 4.505 36.786 -48.065 1.00 80.73 O +ATOM 6606 OE2 GLU A 824 3.180 35.094 -48.579 1.00 80.73 O +ATOM 6607 N VAL A 825 -0.413 37.137 -52.445 1.00 81.18 N +ATOM 6608 CA VAL A 825 -1.583 36.746 -53.249 1.00 81.18 C +ATOM 6609 C VAL A 825 -1.289 36.831 -54.744 1.00 81.18 C +ATOM 6610 CB VAL A 825 -2.839 37.552 -52.854 1.00 81.18 C +ATOM 6611 O VAL A 825 -1.451 35.840 -55.449 1.00 81.18 O +ATOM 6612 CG1 VAL A 825 -4.079 37.055 -53.606 1.00 81.18 C +ATOM 6613 CG2 VAL A 825 -3.120 37.432 -51.349 1.00 81.18 C +ATOM 6614 N PHE A 826 -0.837 37.982 -55.249 1.00 82.60 N +ATOM 6615 CA PHE A 826 -0.669 38.183 -56.693 1.00 82.60 C +ATOM 6616 C PHE A 826 0.630 37.594 -57.251 1.00 82.60 C +ATOM 6617 CB PHE A 826 -0.778 39.676 -57.037 1.00 82.60 C +ATOM 6618 O PHE A 826 0.635 37.089 -58.371 1.00 82.60 O +ATOM 6619 CG PHE A 826 -2.090 40.343 -56.660 1.00 82.60 C +ATOM 6620 CD1 PHE A 826 -3.320 39.714 -56.940 1.00 82.60 C +ATOM 6621 CD2 PHE A 826 -2.088 41.616 -56.058 1.00 82.60 C +ATOM 6622 CE1 PHE A 826 -4.531 40.338 -56.590 1.00 82.60 C +ATOM 6623 CE2 PHE A 826 -3.298 42.242 -55.714 1.00 82.60 C +ATOM 6624 CZ PHE A 826 -4.520 41.599 -55.972 1.00 82.60 C +ATOM 6625 N SER A 827 1.732 37.652 -56.497 1.00 79.90 N +ATOM 6626 CA SER A 827 3.040 37.161 -56.962 1.00 79.90 C +ATOM 6627 C SER A 827 3.340 35.709 -56.590 1.00 79.90 C +ATOM 6628 CB SER A 827 4.175 38.085 -56.525 1.00 79.90 C +ATOM 6629 O SER A 827 4.316 35.148 -57.093 1.00 79.90 O +ATOM 6630 OG SER A 827 4.234 38.180 -55.127 1.00 79.90 O +ATOM 6631 N LYS A 828 2.499 35.063 -55.771 1.00 75.07 N +ATOM 6632 CA LYS A 828 2.581 33.618 -55.538 1.00 75.07 C +ATOM 6633 C LYS A 828 1.793 32.873 -56.620 1.00 75.07 C +ATOM 6634 CB LYS A 828 2.096 33.254 -54.127 1.00 75.07 C +ATOM 6635 O LYS A 828 0.572 33.004 -56.668 1.00 75.07 O +ATOM 6636 CG LYS A 828 3.254 33.333 -53.123 1.00 75.07 C +ATOM 6637 CD LYS A 828 2.799 32.867 -51.739 1.00 75.07 C +ATOM 6638 CE LYS A 828 3.999 32.757 -50.798 1.00 75.07 C +ATOM 6639 NZ LYS A 828 3.547 32.582 -49.401 1.00 75.07 N +ATOM 6640 N PRO A 829 2.444 32.071 -57.482 1.00 72.54 N +ATOM 6641 CA PRO A 829 1.721 31.201 -58.397 1.00 72.54 C +ATOM 6642 C PRO A 829 0.964 30.153 -57.577 1.00 72.54 C +ATOM 6643 CB PRO A 829 2.783 30.603 -59.325 1.00 72.54 C +ATOM 6644 O PRO A 829 1.569 29.314 -56.913 1.00 72.54 O +ATOM 6645 CG PRO A 829 4.066 30.645 -58.496 1.00 72.54 C +ATOM 6646 CD PRO A 829 3.880 31.861 -57.593 1.00 72.54 C +ATOM 6647 N ILE A 830 -0.366 30.224 -57.592 1.00 68.64 N +ATOM 6648 CA ILE A 830 -1.212 29.197 -56.986 1.00 68.64 C +ATOM 6649 C ILE A 830 -1.196 27.993 -57.931 1.00 68.64 C +ATOM 6650 CB ILE A 830 -2.640 29.722 -56.709 1.00 68.64 C +ATOM 6651 O ILE A 830 -1.720 28.058 -59.045 1.00 68.64 O +ATOM 6652 CG1 ILE A 830 -2.611 30.969 -55.790 1.00 68.64 C +ATOM 6653 CG2 ILE A 830 -3.528 28.620 -56.087 1.00 68.64 C +ATOM 6654 CD1 ILE A 830 -3.974 31.659 -55.649 1.00 68.64 C +ATOM 6655 N SER A 831 -0.589 26.893 -57.488 1.00 68.81 N +ATOM 6656 CA SER A 831 -0.648 25.600 -58.172 1.00 68.81 C +ATOM 6657 C SER A 831 -2.028 24.977 -57.972 1.00 68.81 C +ATOM 6658 CB SER A 831 0.455 24.661 -57.666 1.00 68.81 C +ATOM 6659 O SER A 831 -2.212 24.102 -57.132 1.00 68.81 O +ATOM 6660 OG SER A 831 1.725 25.150 -58.048 1.00 68.81 O +ATOM 6661 N TRP A 832 -3.017 25.437 -58.744 1.00 69.41 N +ATOM 6662 CA TRP A 832 -4.402 24.944 -58.688 1.00 69.41 C +ATOM 6663 C TRP A 832 -4.522 23.417 -58.844 1.00 69.41 C +ATOM 6664 CB TRP A 832 -5.225 25.648 -59.775 1.00 69.41 C +ATOM 6665 O TRP A 832 -5.497 22.834 -58.380 1.00 69.41 O +ATOM 6666 CG TRP A 832 -5.349 27.133 -59.619 1.00 69.41 C +ATOM 6667 CD1 TRP A 832 -4.615 28.066 -60.267 1.00 69.41 C +ATOM 6668 CD2 TRP A 832 -6.232 27.874 -58.724 1.00 69.41 C +ATOM 6669 CE2 TRP A 832 -5.977 29.269 -58.888 1.00 69.41 C +ATOM 6670 CE3 TRP A 832 -7.203 27.505 -57.767 1.00 69.41 C +ATOM 6671 NE1 TRP A 832 -4.984 29.327 -59.841 1.00 69.41 N +ATOM 6672 CH2 TRP A 832 -7.609 29.848 -57.200 1.00 69.41 C +ATOM 6673 CZ2 TRP A 832 -6.648 30.249 -58.144 1.00 69.41 C +ATOM 6674 CZ3 TRP A 832 -7.884 28.481 -57.014 1.00 69.41 C +ATOM 6675 N GLU A 833 -3.529 22.769 -59.459 1.00 70.52 N +ATOM 6676 CA GLU A 833 -3.460 21.311 -59.607 1.00 70.52 C +ATOM 6677 C GLU A 833 -3.252 20.565 -58.278 1.00 70.52 C +ATOM 6678 CB GLU A 833 -2.342 20.946 -60.600 1.00 70.52 C +ATOM 6679 O GLU A 833 -3.772 19.464 -58.129 1.00 70.52 O +ATOM 6680 CG GLU A 833 -2.667 21.403 -62.034 1.00 70.52 C +ATOM 6681 CD GLU A 833 -1.605 21.004 -63.075 1.00 70.52 C +ATOM 6682 OE1 GLU A 833 -1.876 21.239 -64.277 1.00 70.52 O +ATOM 6683 OE2 GLU A 833 -0.532 20.491 -62.688 1.00 70.52 O +ATOM 6684 N GLU A 834 -2.565 21.155 -57.293 1.00 64.40 N +ATOM 6685 CA GLU A 834 -2.382 20.541 -55.964 1.00 64.40 C +ATOM 6686 C GLU A 834 -3.641 20.643 -55.092 1.00 64.40 C +ATOM 6687 CB GLU A 834 -1.191 21.180 -55.227 1.00 64.40 C +ATOM 6688 O GLU A 834 -3.791 19.891 -54.139 1.00 64.40 O +ATOM 6689 CG GLU A 834 0.167 20.776 -55.823 1.00 64.40 C +ATOM 6690 CD GLU A 834 1.371 21.335 -55.040 1.00 64.40 C +ATOM 6691 OE1 GLU A 834 2.500 20.857 -55.303 1.00 64.40 O +ATOM 6692 OE2 GLU A 834 1.192 22.279 -54.237 1.00 64.40 O +ATOM 6693 N LEU A 835 -4.567 21.549 -55.422 1.00 58.23 N +ATOM 6694 CA LEU A 835 -5.808 21.767 -54.668 1.00 58.23 C +ATOM 6695 C LEU A 835 -6.939 20.806 -55.089 1.00 58.23 C +ATOM 6696 CB LEU A 835 -6.185 23.260 -54.812 1.00 58.23 C +ATOM 6697 O LEU A 835 -7.990 20.773 -54.455 1.00 58.23 O +ATOM 6698 CG LEU A 835 -6.572 23.943 -53.483 1.00 58.23 C +ATOM 6699 CD1 LEU A 835 -5.970 25.351 -53.423 1.00 58.23 C +ATOM 6700 CD2 LEU A 835 -8.087 24.080 -53.324 1.00 58.23 C +ATOM 6701 N LEU A 836 -6.737 20.057 -56.180 1.00 57.54 N +ATOM 6702 CA LEU A 836 -7.684 19.084 -56.741 1.00 57.54 C +ATOM 6703 C LEU A 836 -7.256 17.617 -56.527 1.00 57.54 C +ATOM 6704 CB LEU A 836 -7.903 19.406 -58.235 1.00 57.54 C +ATOM 6705 O LEU A 836 -7.954 16.721 -57.008 1.00 57.54 O +ATOM 6706 CG LEU A 836 -8.711 20.686 -58.513 1.00 57.54 C +ATOM 6707 CD1 LEU A 836 -8.655 21.010 -60.009 1.00 57.54 C +ATOM 6708 CD2 LEU A 836 -10.187 20.536 -58.127 1.00 57.54 C +ATOM 6709 N GLN A 837 -6.135 17.372 -55.837 1.00 42.32 N +ATOM 6710 CA GLN A 837 -5.738 16.054 -55.317 1.00 42.32 C +ATOM 6711 C GLN A 837 -6.171 15.918 -53.861 1.00 42.32 C +ATOM 6712 CB GLN A 837 -4.219 15.854 -55.436 1.00 42.32 C +ATOM 6713 O GLN A 837 -6.577 14.791 -53.495 1.00 42.32 O +ATOM 6714 CG GLN A 837 -3.776 15.640 -56.887 1.00 42.32 C +ATOM 6715 CD GLN A 837 -2.289 15.313 -57.037 1.00 42.32 C +ATOM 6716 NE2 GLN A 837 -1.791 15.256 -58.253 1.00 42.32 N +ATOM 6717 OE1 GLN A 837 -1.532 15.079 -56.109 1.00 42.32 O +ATOM 6718 OXT GLN A 837 -6.077 16.950 -53.164 1.00 42.32 O +TER 6719 GLN A 837 +ENDMDL +END diff --git a/docs/CHANGELOG.md b/docs/CHANGELOG.md index 0126fd7..46f9104 100755 --- a/docs/CHANGELOG.md +++ b/docs/CHANGELOG.md @@ -5,6 +5,14 @@ The CHANGELOG for the current development version is available at [https://github.com/rasbt/biopandas/blob/main/docs/sources/CHANGELOG.md](https://github.com/rasbt/biopandas/blob/main/docs/sources/CHANGELOG.md). +### 0.6.1dev1 (UNRELEASED) +- Adds support for constructing a collection of PDB files and perform actions on them (Via [Julia K. Varga](https://github.com/gezmi) +- Adds the possibility of performing alignments, translation and rotation on the structure, via an extendable Align class (Via [Julia K. Varga](https://github.com/gezmi) +- TMAlign is installed alongside the package to perform the alignments (Via [Julia K. Varga](https://github.com/gezmi) +- Added feature to write out mmcif files +- Fixed erronoues links in documentation, together with automatic generation of said documents (Via [Julia K. Varga]( +- Dev: switched testing framework entirely to pytest. Drops nose dependency due to version conflicts with Python 3.12 (`nose`) and 3.8 (`nose`) + ### 0.5.1 (01/08/2024) - Fix: improves support for writing PDBs with `OTHERS` records to stream. PR [#149](https://github.com/BioPandas/biopandas/pull/149). Addresses issue [#141](https://github.com/BioPandas/biopandas/issues/141). diff --git a/docs/api_modules/biopandas.mmcif/PandasMMCIF.md b/docs/api_modules/biopandas.mmcif/PandasMMCIF.md index d777e46..51bc372 100644 --- a/docs/api_modules/biopandas.mmcif/PandasMMCIF.md +++ b/docs/api_modules/biopandas.mmcif/PandasMMCIF.md @@ -1,6 +1,8 @@ ## PandasMmcif -*PandasMmcif(use_auth: bool = True)* +### PandasMmcif + +*PandasMmcif(use_auth: 'bool' = True)* None @@ -8,7 +10,9 @@ None
-*amino3to1(record: str = 'ATOM', residue_col: str = 'auth_comp_id', residue_number_col: str = 'auth_seq_id', chain_col: str = 'auth_asym_id', fillna: str = '?')* +### amino3to1 + +*amino3to1(record: 'str' = 'ATOM', residue_col: 'str' = 'auth_comp_id', residue_number_col: 'str' = 'auth_seq_id', chain_col: 'str' = 'auth_asym_id', fillna: 'str' = '?')* Creates 1-letter amino acid codes from DataFrame @@ -45,6 +49,27 @@ Creates 1-letter amino acid codes from DataFrame
+### convert_to_pandas_pdb + +*convert_to_pandas_pdb(offset_chains: 'bool' = True, records: 'List[str]' = ['ATOM', 'HETATM']) -> 'PandasPdb'* + +Returns a PandasPdb object with the same data as the PandasMmcif + object. + +**Attributes** + +offset_chains: bool + Whether or not to offset atom numbering based on number of chains. + This can arise due to the presence of TER records in PDBs which are + not found in mmCIFs. + records: List[str] + List of record types to save. Any of ["ATOM", "HETATM", "OTHERS"]. + Defaults to ["ATOM", "HETATM"]. + +
+ +### distance + *distance(xyz=(0.0, 0.0, 0.0), records=('ATOM', 'HETATM'))* Computes Euclidean distance between atoms and a 3D point. @@ -72,6 +97,8 @@ Computes Euclidean distance between atoms and a 3D point.
+### distance_df + *distance_df(df, xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms and a 3D point. @@ -97,15 +124,29 @@ Computes Euclidean distance between atoms and a 3D point.
-*fetch_mmcif(pdb_code: str)* +### fetch_mmcif -Fetches mmCIF file contents from the Protein Databank at rcsb.org. +*fetch_mmcif(pdb_code: 'Optional[str]' = None, uniprot_id: 'Optional[str]' = None, source: 'str' = 'pdb')* + +Fetches mmCIF file contents from the Protein Databank at rcsb.org or AlphaFold database at https://alphafold.ebi.ac.uk/. + . **Parameters** -- `pdb_code` : str +- `pdb_code` : str, optional + + A 4-letter PDB code, e.g., `"3eiy"` to retrieve structures from the PDB. Defaults to `None`. + + +- `uniprot_id` : str, optional + + A UniProt Identifier, e.g., `"Q5VSL9"` to retrieve structures from the AF2 database. Defaults to `None`. + - A 4-letter PDB code, e.g., "3eiy". +- `source` : str + + The source to retrieve the structure from + (`"pdb"`, `"alphafold2-v3"` or `"alphafold2-v4"`). Defaults to `"pdb"`. **Returns** @@ -113,6 +154,8 @@ self
+### get + *get(s, df=None, invert=False, records=('ATOM', 'HETATM'))* Filter PDB DataFrames by properties @@ -152,13 +195,66 @@ Filter PDB DataFrames by properties
+### get_model + +*get_model(model_index: 'int') -> 'PandasMmcif'* + +Returns a new PandasMmcif object with the dataframes subset to the + given model index. + +**Parameters** + +- `model_index` : int + + An integer representing the model index to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasMMcif object containing the + + structure subsetted to the given model. + +
+ +### get_models + +*get_models(model_indices: 'List[int]') -> 'PandasMmcif'* + +Returns a new PandasMmcif object with the dataframes subset to the + given model index. + +**Parameters** + +- `model_indices` : List[int] + + A list representing the model indexes to subset to. + +**Returns** + +- `pandas_pdb.PandasMmtf` : A new PandasMmcif object + + containing the structure subsetted to the given model. + +
+ +### label_models + +*label_models()* + +Adds a column ("model_id") to the underlying + DataFrames containing the model number. + +
+ +### read_mmcif + *read_mmcif(path)* Read MMCIF files (unzipped or gzipped) from local drive **Attributes** -- `path` : str +- `path` : Union[str, os.PathLike] Path to the MMCIF file in .cif format or gzipped format (.cif.gz). @@ -168,6 +264,8 @@ self
+### read_mmcif_from_list + *read_mmcif_from_list(mmcif_lines)* Reads mmCIF file from a list into DataFrames @@ -184,6 +282,8 @@ self
+### rmsd + *rmsd(df1, df2, s=None, invert=False)* Compute the Root Mean Square Deviation between molecules. @@ -220,11 +320,34 @@ Compute the Root Mean Square Deviation between molecules. Root Mean Square Deviation between df1 and df2 +
+ +### to_mmcif + +*to_mmcif(path, records=None, gz=False)* + +Write record DataFrames to an mmCIF file or gzipped mmCIF file. + +**Parameters** + +- `path` : str + + A valid output path for the mmcif file + +- `records` : iterable, default: None + + A list of record sections in {'ATOM', 'HETATM', 'ANISOU'} + that are to be written. Writes all sections if `records=None`. + +- `gz` : bool, default: False + + Writes a gzipped mmCIF file if True. + ### Properties
-*df* +### df Acccess dictionary of pandas DataFrames for PDB record sections. diff --git a/docs/api_modules/biopandas.mol2/PandasMol2.md b/docs/api_modules/biopandas.mol2/PandasMol2.md index 3c5d32f..da6aac4 100644 --- a/docs/api_modules/biopandas.mol2/PandasMol2.md +++ b/docs/api_modules/biopandas.mol2/PandasMol2.md @@ -1,5 +1,7 @@ ## PandasMol2 +### PandasMol2 + *PandasMol2()* Object for working with Tripos Mol2 structure files. @@ -29,6 +31,8 @@ Object for working with Tripos Mol2 structure files.
+### distance + *distance(xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms in @@ -49,6 +53,8 @@ Computes Euclidean distance between atoms in
+### distance_df + *distance_df(df, xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms and a 3D point. @@ -74,6 +80,8 @@ Computes Euclidean distance between atoms and a 3D point.
+### read_mol2 + *read_mol2(path, columns=None)* Reads Mol2 files (unzipped or gzipped) from local drive @@ -83,7 +91,7 @@ Reads Mol2 files (unzipped or gzipped) from local drive **Attributes** -- `path` : str +- `path` : Union[str, os.PathLike] Path to the Mol2 file in .mol2 format or gzipped format (.mol2.gz) @@ -109,6 +117,8 @@ self
+### read_mol2_from_list + *read_mol2_from_list(mol2_lines, mol2_code, columns=None)* Reads Mol2 file from a list into DataFrames @@ -154,6 +164,8 @@ self
+### rmsd + *rmsd(df1, df2, heavy_only=True)* Compute the Root Mean Square Deviation between molecules @@ -184,7 +196,7 @@ Compute the Root Mean Square Deviation between molecules
-*df* +### df Acccesses the pandas DataFrame diff --git a/docs/api_modules/biopandas.mol2/split_multimol2.md b/docs/api_modules/biopandas.mol2/split_multimol2.md index 60f4bfe..ab0908d 100644 --- a/docs/api_modules/biopandas.mol2/split_multimol2.md +++ b/docs/api_modules/biopandas.mol2/split_multimol2.md @@ -1,5 +1,7 @@ ## split_multimol2 +### split_multimol2 + *split_multimol2(mol2_path)* Generator function that diff --git a/docs/api_modules/biopandas.pdb/PandasPdb.md b/docs/api_modules/biopandas.pdb/PandasPdb.md index 61f69fe..d1f3294 100644 --- a/docs/api_modules/biopandas.pdb/PandasPdb.md +++ b/docs/api_modules/biopandas.pdb/PandasPdb.md @@ -1,5 +1,7 @@ ## PandasPdb +### PandasPdb + *PandasPdb()* Object for working with Protein Databank structure files. @@ -19,7 +21,7 @@ Object for working with Protein Databank structure files. PDB file contents in raw text format. -- `pdb_path` : str +- `pdb_path` : Union[str, os.PathLike] Location of the PDB file that was read in via `read_pdb` or URL of the page where the PDB content was fetched from @@ -39,6 +41,43 @@ Object for working with Protein Databank structure files.
+### add_remark + +*add_remark(code, text='', indent=0)* + +Add custom REMARK entry. + + The remark will be inserted to preserve the ordering of REMARK codes, i.e. if the code is + `n` it will be added after all remarks with codes less or equal to `n`. If the object does + not store any remarks the remark will be inserted right before the first of ATOM, HETATM or + ANISOU records. + +**Parameters** + +- `code` : int + + REMARK code according to PDB standards. + + +- `text` : str + + The text of the remark. If the text does not fit into a single line it will be wrapped + into multiple lines of REMARK entries. Likewise, if the text contains new line + characters it will be split accordingly. + + +- `indent` : int, default: 0 + + Number of white spaces inserted before the text of the remark. + +**Returns** + +Nothing + +
+ +### amino3to1 + *amino3to1(record='ATOM', residue_col='residue_name', fillna='?')* Creates 1-letter amino acid codes from DataFrame @@ -55,7 +94,7 @@ Creates 1-letter amino acid codes from DataFrame - `record` : str, default: 'ATOM' - Specfies the record DataFrame. + Specifies the record DataFrame. - `residue_col` : str, default: 'residue_name' @@ -76,6 +115,8 @@ Creates 1-letter amino acid codes from DataFrame
+### distance + *distance(xyz=(0.0, 0.0, 0.0), records=('ATOM', 'HETATM'))* Computes Euclidean distance between atoms and a 3D point. @@ -103,6 +144,8 @@ Computes Euclidean distance between atoms and a 3D point.
+### distance_df + *distance_df(df, xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms and a 3D point. @@ -128,15 +171,34 @@ Computes Euclidean distance between atoms and a 3D point.
-*fetch_pdb(pdb_code)* +### fetch_pdb -Fetches PDB file contents from the Protein Databank at rcsb.org. +*fetch_pdb(pdb_code: 'Optional[str]' = None, uniprot_id: 'Optional[str]' = None, source: 'str' = 'pdb')* + +Fetches PDB file contents from the Protein Databank at rcsb.org or AlphaFold database + at https://alphafold.ebi.ac.uk/. + . **Parameters** -- `pdb_code` : str +- `pdb_code` : str, optional + + A 4-letter PDB code, e.g., `"3eiy"` to retrieve structures from the PDB. + Defaults to `None`. + + +- `uniprot_id` : str, optional + + A UniProt Identifier, e.g., `"Q5VSL9"` to retrieve structures from the AF2 database. + Defaults to `None`. - A 4-letter PDB code, e.g., "3eiy". + +- `source` : str + + The source to retrieve the structure from + # (`"pdb"`, `"alphafold2-v3"`, `"alphafold2-v4"`(latest)). #deprecated + (`"pdb"`, `"alphafold2-v6"`(latest)). + Defaults to `"pdb"`. **Returns** @@ -144,6 +206,8 @@ self
+### get + *get(s, df=None, invert=False, records=('ATOM', 'HETATM'))* Filter PDB DataFrames by properties @@ -183,6 +247,91 @@ Filter PDB DataFrames by properties
+### get_model + +*get_model(model_index: 'int') -> 'PandasPdb'* + +Returns a new PandasPDB object with the dataframes subset to the given model index. + +**Parameters** + +- `model_index` : int + + An integer representing the model index to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasPdb object containing the + + structure subsetted to the given model. + +
+ +### get_model_start_end + +*get_model_start_end() -> 'pd.DataFrame'* + +Get the start and end of the models contained in the PDB file. + + Extracts model start and end line indexes based + on lines labelled 'OTHERS' during parsing. + +**Returns** + +- `pandas.DataFrame` : Pandas DataFrame object containing + + the start and end line indexes of the models. + +
+ +### get_models + +*get_models(model_indices: 'List[int]') -> 'PandasPdb'* + +Returns a new PandasPDB object with the dataframes subset to the given model index. + +**Parameters** + +- `model_indices` : List[int] + + A list representing the model indexes to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasPdb object + + containing the structure subsetted to the given model. + +
+ +### gyradius + +*gyradius(records: 'tuple[str]' = ('ATOM',), decimals: 'int' = 4) -> 'float'* + +Compute the Radius of Gyration of a molecule + +**Parameters** + +- `records` : iterable, default: ("ATOM",) + + Records from PandasPdb object for which to calculate the radius of gyration. + Any of `("ATOM", "HETATM")`. + + +- `decimals` : int, default: 4 + + Specifies the number of decimal places to round the final value to. + +**Returns** + +- `rg` : float + + Radius of Gyration of df in Angstrom + +
+ +### impute_element + *impute_element(records=('ATOM', 'HETATM'), inplace=False)* Impute element_symbol from atom_name section. @@ -195,7 +344,7 @@ Impute element_symbol from atom_name section. imputed. -- `inplace` : bool, (default: False +- `inplace` : bool, default: False Performs the operation in-place if True and returns a copy of the PDB DataFrame otherwise. @@ -206,12 +355,25 @@ DataFrame
+### label_models + +*label_models()* + +Adds a column (`"model_id"`) to the underlying + DataFrames containing the model number. + +
+ +### parse_sse + *parse_sse()* Parse secondary structure elements
+### read_pdb + *read_pdb(path)* Read PDB files (unzipped or gzipped) from local drive @@ -228,6 +390,8 @@ self
+### read_pdb_from_list + *read_pdb_from_list(pdb_lines)* Reads PDB file from a list into DataFrames @@ -244,7 +408,9 @@ self
-*rmsd(df1, df2, s=None, invert=False)* +### rmsd + +*rmsd(df1, df2, s=None, invert=False, decimals=4)* Compute the Root Mean Square Deviation between molecules. @@ -274,6 +440,11 @@ Compute the Root Mean Square Deviation between molecules. `s='hydrogen', invert=True` computes the RMSD based on all but hydrogen atoms. + +- `decimals` : int, default: 4 + + Specifies the number of decimal places to round the final value to. + **Returns** - `rmsd` : float @@ -282,6 +453,8 @@ Compute the Root Mean Square Deviation between molecules.
+### to_pdb + *to_pdb(path, records=None, gz=False, append_newline=True)* Write record DataFrames to a PDB file or gzipped PDB file. @@ -309,11 +482,30 @@ Write record DataFrames to a PDB file or gzipped PDB file. Appends a new line at the end of the PDB file if True +
+ +### to_pdb_stream + +*to_pdb_stream(records: 'tuple[str]' = ('ATOM', 'HETATM')) -> 'StringIO'* + +Writes a PDB dataframe to a stream. + +**Parameters** + +- `records` : iterable, default: ('ATOM', 'HETATM') + + Iterable of record names to save to stream. Any of `["ATOM", "HETATM", "OTHERS"]`. + +**Returns** + +- `io.StringIO` : Filestream of PDB file. + + ### Properties
-*df* +### df -Acccess dictionary of pandas DataFrames for PDB record sections. +Access dictionary of pandas DataFrames for PDB record sections. diff --git a/docs/api_subpackages/biopandas.align.md b/docs/api_subpackages/biopandas.align.md new file mode 100644 index 0000000..fea87b7 --- /dev/null +++ b/docs/api_subpackages/biopandas.align.md @@ -0,0 +1,173 @@ +biopandas version: 0.6.0dev +## Align + +### Align + +*Align()* + +None + +### Methods + +
+ +### filter_and_validate_chain + +*filter_and_validate_chain(pdb, chain_id)* + +Filter the PandasPdb by chain_id and validate the presence of the chain. + :param pdb: the PandasPdb object to filter. + :param chain_id: the chain ID to filter by. + + :return: filtered_pdb + +
+ +### transform + +*transform(coords, matrix, translation)* + +Apply the rotation matrix and translation vector to the structure. + :param coords: the coordinates to transform. + :param matrix: the rotation matrix. + :param translation: the translation vector. + + :return: transformed coordinates as a numpy array. + +
+ +### write_pdb_to_temp_file + +*write_pdb_to_temp_file(pdb)* + +Write a PandasPdb/PandasMmcif object's data to a temporary structure file and return the file handle. + :param pdb: the Pandas object to write to the file. + + :return: file handle + +### Properties + +## TMAlign + +### TMAlign + +*TMAlign(tmalign_path: str = None)* + +Class to align structures using TMalign and transform the mobile structure(s) while extracting TM-scores. + TODO: extend to handle multiple chains in multiple structures. + +### Methods + +
+ +### filter_and_validate_chain + +*filter_and_validate_chain(pdb, chain_id)* + +Filter the PandasPdb by chain_id and validate the presence of the chain. + :param pdb: the PandasPdb object to filter. + :param chain_id: the chain ID to filter by. + + :return: filtered_pdb + +
+ +### parse_tmalign_rotation_matrix + +*parse_tmalign_rotation_matrix(file_path: str) -> (, )* + +Parse the rotation matrix of TMalign and translation vector from the TMalign output file. + :param file_path: the path to the TMalign output file. + + :return: matrix, translation + +
+ +### process_structure_for_tmalign + +*process_structure_for_tmalign(target_file, mobile_pdb: biopandas.pdb.pandas_pdb.PandasPdb, mobile_chain: str) -> (, )* + +Handle the TMalign execution and transformation for a given mobile structure and return the transformed mobile structure and TM-score + :param target_file: the target structure's filepath + :param mobile_pdb: the mobile structure + + :return: transformed_mobile, tm_score + +
+ +### run_tmalign + +*run_tmalign(target: str, mobile: str, matrix_file_path: str = None) -> (, )* + +Function to execute TMalign with a rotation matrix output for one target-mobile pair. + :param target: the structure to align to, a filepath + :param mobile: the structure to align, a filepath + + :return: matrix_file_path, tm_score + +
+ +### tmalign_in_stack + +*tmalign_in_stack(stack: biopandas.stack.stack.PandasPdbStack, mobile_chains: dict, target: str = None) -> (, )* + +For doing TMalign inside a stack, with one of its entries + :param stack: PandasPdbStack with the structures to align. All of them must have only one chain! + :param target: the target structure to align to. If not provided, the first structure in the stack will be used. + + :return: matrix_file_path, tm_score + +
+ +### tmalign_to + +*tmalign_to(target: biopandas.pdb.pandas_pdb.PandasPdb, mobiles: [, ], target_chain: str, mobile_chains: [, ]) -> ([, ], [, ])* + +Run TMalign and transform the mobile structure(s) while extracting TM-scores, specifying chains to align. + :param target: the target structure to align to, a PandasPdb object. + :param mobiles: the structure(s) to align, either a PandasPdb object or a PandasPdbStack. + :param target_chain: the chain of the target structure to align to. + :param mobile_chains: the chain(s) to align. A dictionary for each structure in the stack or a single chain ID. + + :return: return the transformed structures and the corresponding TM-scores + +
+ +### transform + +*transform(coords, matrix, translation)* + +Apply the rotation matrix and translation vector to the structure. + :param coords: the coordinates to transform. + :param matrix: the rotation matrix. + :param translation: the translation vector. + + :return: transformed coordinates as a numpy array. + +
+ +### transform_coords + +*transform_coords(pdb, matrix, translation, type='ATOM')* + +Apply the rotation matrix and translation vector to the structure. + :param pdb: the PandasPdb object to transform. + :param type: the record type to transform. + :param matrix: the rotation matrix. + :param translation: the translation vector. + + :return: transformed_pdb + +
+ +### write_pdb_to_temp_file + +*write_pdb_to_temp_file(pdb)* + +Write a PandasPdb/PandasMmcif object's data to a temporary structure file and return the file handle. + :param pdb: the Pandas object to write to the file. + + :return: file handle + +### Properties + diff --git a/docs/api_subpackages/biopandas.mmcif.md b/docs/api_subpackages/biopandas.mmcif.md index 574aebf..1349204 100644 --- a/docs/api_subpackages/biopandas.mmcif.md +++ b/docs/api_subpackages/biopandas.mmcif.md @@ -1,7 +1,9 @@ -biopandas version: 0.3.0 +biopandas version: 0.6.0dev ## PandasMmcif -*PandasMmcif(use_auth: bool = True)* +### PandasMmcif + +*PandasMmcif(use_auth: 'bool' = True)* None @@ -9,7 +11,9 @@ None
-*amino3to1(record: str = 'ATOM', residue_col: str = 'auth_comp_id', residue_number_col: str = 'auth_seq_id', chain_col: str = 'auth_asym_id', fillna: str = '?')* +### amino3to1 + +*amino3to1(record: 'str' = 'ATOM', residue_col: 'str' = 'auth_comp_id', residue_number_col: 'str' = 'auth_seq_id', chain_col: 'str' = 'auth_asym_id', fillna: 'str' = '?')* Creates 1-letter amino acid codes from DataFrame @@ -46,6 +50,27 @@ Creates 1-letter amino acid codes from DataFrame
+### convert_to_pandas_pdb + +*convert_to_pandas_pdb(offset_chains: 'bool' = True, records: 'List[str]' = ['ATOM', 'HETATM']) -> 'PandasPdb'* + +Returns a PandasPdb object with the same data as the PandasMmcif + object. + +**Attributes** + +offset_chains: bool + Whether or not to offset atom numbering based on number of chains. + This can arise due to the presence of TER records in PDBs which are + not found in mmCIFs. + records: List[str] + List of record types to save. Any of ["ATOM", "HETATM", "OTHERS"]. + Defaults to ["ATOM", "HETATM"]. + +
+ +### distance + *distance(xyz=(0.0, 0.0, 0.0), records=('ATOM', 'HETATM'))* Computes Euclidean distance between atoms and a 3D point. @@ -73,6 +98,8 @@ Computes Euclidean distance between atoms and a 3D point.
+### distance_df + *distance_df(df, xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms and a 3D point. @@ -98,15 +125,29 @@ Computes Euclidean distance between atoms and a 3D point.
-*fetch_mmcif(pdb_code: str)* +### fetch_mmcif -Fetches mmCIF file contents from the Protein Databank at rcsb.org. +*fetch_mmcif(pdb_code: 'Optional[str]' = None, uniprot_id: 'Optional[str]' = None, source: 'str' = 'pdb')* + +Fetches mmCIF file contents from the Protein Databank at rcsb.org or AlphaFold database at https://alphafold.ebi.ac.uk/. + . **Parameters** -- `pdb_code` : str +- `pdb_code` : str, optional + + A 4-letter PDB code, e.g., `"3eiy"` to retrieve structures from the PDB. Defaults to `None`. + + +- `uniprot_id` : str, optional + + A UniProt Identifier, e.g., `"Q5VSL9"` to retrieve structures from the AF2 database. Defaults to `None`. + - A 4-letter PDB code, e.g., "3eiy". +- `source` : str + + The source to retrieve the structure from + (`"pdb"`, `"alphafold2-v3"` or `"alphafold2-v4"`). Defaults to `"pdb"`. **Returns** @@ -114,6 +155,8 @@ self
+### get + *get(s, df=None, invert=False, records=('ATOM', 'HETATM'))* Filter PDB DataFrames by properties @@ -153,13 +196,66 @@ Filter PDB DataFrames by properties
+### get_model + +*get_model(model_index: 'int') -> 'PandasMmcif'* + +Returns a new PandasMmcif object with the dataframes subset to the + given model index. + +**Parameters** + +- `model_index` : int + + An integer representing the model index to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasMMcif object containing the + + structure subsetted to the given model. + +
+ +### get_models + +*get_models(model_indices: 'List[int]') -> 'PandasMmcif'* + +Returns a new PandasMmcif object with the dataframes subset to the + given model index. + +**Parameters** + +- `model_indices` : List[int] + + A list representing the model indexes to subset to. + +**Returns** + +- `pandas_pdb.PandasMmtf` : A new PandasMmcif object + + containing the structure subsetted to the given model. + +
+ +### label_models + +*label_models()* + +Adds a column ("model_id") to the underlying + DataFrames containing the model number. + +
+ +### read_mmcif + *read_mmcif(path)* Read MMCIF files (unzipped or gzipped) from local drive **Attributes** -- `path` : str +- `path` : Union[str, os.PathLike] Path to the MMCIF file in .cif format or gzipped format (.cif.gz). @@ -169,6 +265,8 @@ self
+### read_mmcif_from_list + *read_mmcif_from_list(mmcif_lines)* Reads mmCIF file from a list into DataFrames @@ -185,6 +283,8 @@ self
+### rmsd + *rmsd(df1, df2, s=None, invert=False)* Compute the Root Mean Square Deviation between molecules. @@ -221,11 +321,34 @@ Compute the Root Mean Square Deviation between molecules. Root Mean Square Deviation between df1 and df2 +
+ +### to_mmcif + +*to_mmcif(path, records=None, gz=False)* + +Write record DataFrames to an mmCIF file or gzipped mmCIF file. + +**Parameters** + +- `path` : str + + A valid output path for the mmcif file + +- `records` : iterable, default: None + + A list of record sections in {'ATOM', 'HETATM', 'ANISOU'} + that are to be written. Writes all sections if `records=None`. + +- `gz` : bool, default: False + + Writes a gzipped mmCIF file if True. + ### Properties
-*df* +### df Acccess dictionary of pandas DataFrames for PDB record sections. diff --git a/docs/api_subpackages/biopandas.mmtf.md b/docs/api_subpackages/biopandas.mmtf.md new file mode 100644 index 0000000..deaffdd --- /dev/null +++ b/docs/api_subpackages/biopandas.mmtf.md @@ -0,0 +1,319 @@ +biopandas version: 0.6.0dev +## fetch_mmtf + +### fetch_mmtf + +*fetch_mmtf(pdb_code: 'str') -> 'pd.DataFrame'* + +Returns a dataframe from a PDB code. + + :param pdb_code: 4-letter PDB accession code + :type pdb_code: str + :return: Dataframe of protein structure + :rtype: pd.DataFrame + +## PandasMmtf + +### PandasMmtf + +*PandasMmtf()* + +None + +### Methods + +
+ +### amino3to1 + +*amino3to1(record='ATOM', residue_col='residue_name', fillna='?')* + +Creates 1-letter amino acid codes from DataFrame + + Non-canonical amino-acids are converted as follows: + ASH (protonated ASP) => D + CYX (disulfide-bonded CYS) => C + GLH (protonated GLU) => E + HID/HIE/HIP (different protonation states of HIS) = H + HYP (hydroxyproline) => P + MSE (selenomethionine) => M + +**Parameters** + +- `record` : str, default: 'ATOM' + + Specfies the record DataFrame. + +- `residue_col` : str, default: 'residue_name' + + Column in `record` DataFrame to look for 3-letter amino acid + codes for the conversion. + +- `fillna` : str, default: '?' + + Placeholder string to use for unknown amino acids. + +**Returns** + +- `pandas.DataFrame` : Pandas DataFrame object consisting of two columns, + + `'chain_id'` and `'residue_name'`, where the former contains + the chain ID of the amino acid and the latter + contains the 1-letter amino acid code, respectively. + +
+ +### distance + +*distance(xyz=(0.0, 0.0, 0.0), records=('ATOM', 'HETATM'))* + +Computes Euclidean distance between atoms and a 3D point. + +**Parameters** + +- `xyz` : tuple, default: (0.00, 0.00, 0.00) + + X, Y, and Z coordinate of the reference center for the distance + computation. + +- `records` : iterable, default: ('ATOM', 'HETATM') + + Specify which record sections to consider. For example, to consider + both protein and ligand atoms, set `records=('ATOM', 'HETATM')`. + This setting is ignored if `df` is not set to None. + For downward compatibility, a string argument is still supported + but deprecated and will be removed in future versions. + +**Returns** + +- `pandas.Series` : Pandas Series object containing the Euclidean + + distance between the atoms in the record section and `xyz`. + +
+ +### distance_df + +*distance_df(df, xyz=(0.0, 0.0, 0.0))* + +Computes Euclidean distance between atoms and a 3D point. + +**Parameters** + +- `df` : DataFrame + + DataFrame containing entries in the `PandasMmtf.df['ATOM']` + or `PandasMmtf.df['HETATM']` format for the + the distance computation to the `xyz` reference coordinates. + +- `xyz` : tuple, default: (0.00, 0.00, 0.00) + + X, Y, and Z coordinate of the reference center for the distance + computation. + +**Returns** + +- `pandas.Series` : Pandas Series object containing the Euclidean + + distance between the atoms in the record section and `xyz`. + +
+ +### fetch_mmtf + +*fetch_mmtf(pdb_code: 'str')* + +None + +
+ +### get_model + +*get_model(model_index: 'int') -> 'PandasMmtf'* + +Returns a new PandasPDB object with the dataframes subset to the + given model index. + +**Parameters** + +- `model_index` : int + + An integer representing the model index to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasPdb object containing the + + structure subsetted to the given model. + +
+ +### get_models + +*get_models(model_indices: 'List[int]') -> 'PandasMmtf'* + +Returns a new PandasMmtf object with the dataframes subset to the + given model index. + +**Parameters** + +- `model_indices` : List[int] + + A list representing the model indexes to subset to. + +**Returns** + +- `pandas_pdb.PandasMmtf` : A new PandasPdb object + + containing the structure subsetted to the given model. + +
+ +### impute_element + +*impute_element(records=('ATOM', 'HETATM'), inplace=False)* + +Impute element_symbol from atom_name section. + +**Parameters** + +- `records` : iterable, default: ('ATOM', 'HETATM') + + Coordinate sections for which the element symbols should be + imputed. + + +- `inplace` : bool, (default: False + + Performs the operation in-place if True and returns a copy of the + MMTF DataFrame otherwise. + +**Returns** + +DataFrame + +
+ +### parse_sse + +*parse_sse()* + +Parse secondary structure elements + +
+ +### read_mmtf + +*read_mmtf(filename: 'Union[str, os.PathLike]')* + +None + +
+ +### rmsd + +*rmsd(df1, df2, s=None, invert=False)* + +Compute the Root Mean Square Deviation between molecules. + +**Parameters** + +- `df1` : pandas.DataFrame + + DataFrame with HETATM, ATOM, and/or ANISOU entries. + + +- `df2` : pandas.DataFrame + + Second DataFrame for RMSD computation against df1. Must have the + same number of entries as df1. + + +- `s` : {'main chain', 'hydrogen', 'c-alpha', 'heavy', 'carbon'} or None, + + default: None + String to specify which entries to consider. If None, considers + all atoms for comparison. + + +- `invert` : bool, default: False + + Inverts the string query if true. For example, the setting + `s='hydrogen', invert=True` computes the RMSD based on all + but hydrogen atoms. + +**Returns** + +- `rmsd` : float + + Root Mean Square Deviation between df1 and df2 + +
+ +### to_mmtf + +*to_mmtf(path, records=('ATOM', 'HETATM'))* + +Write record DataFrames to an MMTF file. + +**Parameters** + +- `path` : str + + A valid output path for the mmtf file + + records: tuple(str): + A tuple of records to write. Defaults to ("ATOM". "HETATM") + +
+ +### to_pdb + +*to_pdb(path, records=None, gz=False, append_newline=True)* + +Write record DataFrames to a PDB file or gzipped PDB file. + +**Parameters** + +- `path` : str + + A valid output path for the pdb file + + +- `records` : iterable, default: None + + A list of PDB record sections in + {'ATOM', 'HETATM', 'ANISOU', 'OTHERS'} that are to be written. + Writes all lines to PDB if `records=None`. + + +- `gz` : bool, default: False + + Writes a gzipped PDB file if True. + + +- `append_newline` : bool, default: True + + Appends a new line at the end of the PDB file if True + +### Properties + +
+ +### df + +Access dictionary of pandas DataFrames for MMTF record sections. + +## parse_mmtf + +### parse_mmtf + +*parse_mmtf(file_path: 'str') -> 'pd.DataFrame'* + +Parses an MMTF file from disk and returns a pandas DataFrame. + + :param file_path: Path to mmtf file. + :type file_path: str + :return: Dataframe of protein structure. + :rtype: pd.DataFrame + diff --git a/docs/api_subpackages/biopandas.mol2.md b/docs/api_subpackages/biopandas.mol2.md index 867d302..1e2dd68 100644 --- a/docs/api_subpackages/biopandas.mol2.md +++ b/docs/api_subpackages/biopandas.mol2.md @@ -1,6 +1,8 @@ -biopandas version: 0.3.0 +biopandas version: 0.6.0dev ## PandasMol2 +### PandasMol2 + *PandasMol2()* Object for working with Tripos Mol2 structure files. @@ -30,6 +32,8 @@ Object for working with Tripos Mol2 structure files.
+### distance + *distance(xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms in @@ -50,6 +54,8 @@ Computes Euclidean distance between atoms in
+### distance_df + *distance_df(df, xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms and a 3D point. @@ -75,6 +81,8 @@ Computes Euclidean distance between atoms and a 3D point.
+### read_mol2 + *read_mol2(path, columns=None)* Reads Mol2 files (unzipped or gzipped) from local drive @@ -84,7 +92,7 @@ Reads Mol2 files (unzipped or gzipped) from local drive **Attributes** -- `path` : str +- `path` : Union[str, os.PathLike] Path to the Mol2 file in .mol2 format or gzipped format (.mol2.gz) @@ -110,6 +118,8 @@ self
+### read_mol2_from_list + *read_mol2_from_list(mol2_lines, mol2_code, columns=None)* Reads Mol2 file from a list into DataFrames @@ -155,6 +165,8 @@ self
+### rmsd + *rmsd(df1, df2, heavy_only=True)* Compute the Root Mean Square Deviation between molecules @@ -185,12 +197,14 @@ Compute the Root Mean Square Deviation between molecules
-*df* +### df Acccesses the pandas DataFrame ## split_multimol2 +### split_multimol2 + *split_multimol2(mol2_path)* Generator function that diff --git a/docs/api_subpackages/biopandas.pdb.md b/docs/api_subpackages/biopandas.pdb.md index a4ea859..daa9ede 100644 --- a/docs/api_subpackages/biopandas.pdb.md +++ b/docs/api_subpackages/biopandas.pdb.md @@ -1,6 +1,8 @@ -biopandas version: 0.3.0 +biopandas version: 0.6.0dev ## PandasPdb +### PandasPdb + *PandasPdb()* Object for working with Protein Databank structure files. @@ -20,7 +22,7 @@ Object for working with Protein Databank structure files. PDB file contents in raw text format. -- `pdb_path` : str +- `pdb_path` : Union[str, os.PathLike] Location of the PDB file that was read in via `read_pdb` or URL of the page where the PDB content was fetched from @@ -40,6 +42,43 @@ Object for working with Protein Databank structure files.
+### add_remark + +*add_remark(code, text='', indent=0)* + +Add custom REMARK entry. + + The remark will be inserted to preserve the ordering of REMARK codes, i.e. if the code is + `n` it will be added after all remarks with codes less or equal to `n`. If the object does + not store any remarks the remark will be inserted right before the first of ATOM, HETATM or + ANISOU records. + +**Parameters** + +- `code` : int + + REMARK code according to PDB standards. + + +- `text` : str + + The text of the remark. If the text does not fit into a single line it will be wrapped + into multiple lines of REMARK entries. Likewise, if the text contains new line + characters it will be split accordingly. + + +- `indent` : int, default: 0 + + Number of white spaces inserted before the text of the remark. + +**Returns** + +Nothing + +
+ +### amino3to1 + *amino3to1(record='ATOM', residue_col='residue_name', fillna='?')* Creates 1-letter amino acid codes from DataFrame @@ -56,7 +95,7 @@ Creates 1-letter amino acid codes from DataFrame - `record` : str, default: 'ATOM' - Specfies the record DataFrame. + Specifies the record DataFrame. - `residue_col` : str, default: 'residue_name' @@ -77,6 +116,8 @@ Creates 1-letter amino acid codes from DataFrame
+### distance + *distance(xyz=(0.0, 0.0, 0.0), records=('ATOM', 'HETATM'))* Computes Euclidean distance between atoms and a 3D point. @@ -104,6 +145,8 @@ Computes Euclidean distance between atoms and a 3D point.
+### distance_df + *distance_df(df, xyz=(0.0, 0.0, 0.0))* Computes Euclidean distance between atoms and a 3D point. @@ -129,15 +172,34 @@ Computes Euclidean distance between atoms and a 3D point.
-*fetch_pdb(pdb_code)* +### fetch_pdb -Fetches PDB file contents from the Protein Databank at rcsb.org. +*fetch_pdb(pdb_code: 'Optional[str]' = None, uniprot_id: 'Optional[str]' = None, source: 'str' = 'pdb')* + +Fetches PDB file contents from the Protein Databank at rcsb.org or AlphaFold database + at https://alphafold.ebi.ac.uk/. + . **Parameters** -- `pdb_code` : str +- `pdb_code` : str, optional + + A 4-letter PDB code, e.g., `"3eiy"` to retrieve structures from the PDB. + Defaults to `None`. + + +- `uniprot_id` : str, optional + + A UniProt Identifier, e.g., `"Q5VSL9"` to retrieve structures from the AF2 database. + Defaults to `None`. - A 4-letter PDB code, e.g., "3eiy". + +- `source` : str + + The source to retrieve the structure from + # (`"pdb"`, `"alphafold2-v3"`, `"alphafold2-v4"`(latest)). #deprecated + (`"pdb"`, `"alphafold2-v6"`(latest)). + Defaults to `"pdb"`. **Returns** @@ -145,6 +207,8 @@ self
+### get + *get(s, df=None, invert=False, records=('ATOM', 'HETATM'))* Filter PDB DataFrames by properties @@ -184,6 +248,91 @@ Filter PDB DataFrames by properties
+### get_model + +*get_model(model_index: 'int') -> 'PandasPdb'* + +Returns a new PandasPDB object with the dataframes subset to the given model index. + +**Parameters** + +- `model_index` : int + + An integer representing the model index to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasPdb object containing the + + structure subsetted to the given model. + +
+ +### get_model_start_end + +*get_model_start_end() -> 'pd.DataFrame'* + +Get the start and end of the models contained in the PDB file. + + Extracts model start and end line indexes based + on lines labelled 'OTHERS' during parsing. + +**Returns** + +- `pandas.DataFrame` : Pandas DataFrame object containing + + the start and end line indexes of the models. + +
+ +### get_models + +*get_models(model_indices: 'List[int]') -> 'PandasPdb'* + +Returns a new PandasPDB object with the dataframes subset to the given model index. + +**Parameters** + +- `model_indices` : List[int] + + A list representing the model indexes to subset to. + +**Returns** + +- `pandas_pdb.PandasPdb` : A new PandasPdb object + + containing the structure subsetted to the given model. + +
+ +### gyradius + +*gyradius(records: 'tuple[str]' = ('ATOM',), decimals: 'int' = 4) -> 'float'* + +Compute the Radius of Gyration of a molecule + +**Parameters** + +- `records` : iterable, default: ("ATOM",) + + Records from PandasPdb object for which to calculate the radius of gyration. + Any of `("ATOM", "HETATM")`. + + +- `decimals` : int, default: 4 + + Specifies the number of decimal places to round the final value to. + +**Returns** + +- `rg` : float + + Radius of Gyration of df in Angstrom + +
+ +### impute_element + *impute_element(records=('ATOM', 'HETATM'), inplace=False)* Impute element_symbol from atom_name section. @@ -196,7 +345,7 @@ Impute element_symbol from atom_name section. imputed. -- `inplace` : bool, (default: False +- `inplace` : bool, default: False Performs the operation in-place if True and returns a copy of the PDB DataFrame otherwise. @@ -207,12 +356,25 @@ DataFrame
+### label_models + +*label_models()* + +Adds a column (`"model_id"`) to the underlying + DataFrames containing the model number. + +
+ +### parse_sse + *parse_sse()* Parse secondary structure elements
+### read_pdb + *read_pdb(path)* Read PDB files (unzipped or gzipped) from local drive @@ -229,6 +391,8 @@ self
+### read_pdb_from_list + *read_pdb_from_list(pdb_lines)* Reads PDB file from a list into DataFrames @@ -245,7 +409,9 @@ self
-*rmsd(df1, df2, s=None, invert=False)* +### rmsd + +*rmsd(df1, df2, s=None, invert=False, decimals=4)* Compute the Root Mean Square Deviation between molecules. @@ -275,6 +441,11 @@ Compute the Root Mean Square Deviation between molecules. `s='hydrogen', invert=True` computes the RMSD based on all but hydrogen atoms. + +- `decimals` : int, default: 4 + + Specifies the number of decimal places to round the final value to. + **Returns** - `rmsd` : float @@ -283,6 +454,8 @@ Compute the Root Mean Square Deviation between molecules.
+### to_pdb + *to_pdb(path, records=None, gz=False, append_newline=True)* Write record DataFrames to a PDB file or gzipped PDB file. @@ -310,11 +483,30 @@ Write record DataFrames to a PDB file or gzipped PDB file. Appends a new line at the end of the PDB file if True +
+ +### to_pdb_stream + +*to_pdb_stream(records: 'tuple[str]' = ('ATOM', 'HETATM')) -> 'StringIO'* + +Writes a PDB dataframe to a stream. + +**Parameters** + +- `records` : iterable, default: ('ATOM', 'HETATM') + + Iterable of record names to save to stream. Any of `["ATOM", "HETATM", "OTHERS"]`. + +**Returns** + +- `io.StringIO` : Filestream of PDB file. + + ### Properties
-*df* +### df -Acccess dictionary of pandas DataFrames for PDB record sections. +Access dictionary of pandas DataFrames for PDB record sections. diff --git a/docs/api_subpackages/biopandas.stack.md b/docs/api_subpackages/biopandas.stack.md new file mode 100644 index 0000000..9eb6f3a --- /dev/null +++ b/docs/api_subpackages/biopandas.stack.md @@ -0,0 +1,143 @@ +biopandas version: 0.6.0dev +## PandasPdbStack + +### PandasPdbStack + +*PandasPdbStack()* + +None + +### Methods + +
+ +### add_pdb + +*add_pdb(source: 'Union[str, Dict[str, List[str]]]', key=None, convert_mmcif=True)* + +Adds a single PDB to the stack with automatic or explicit keying. + :param source: a string which defines a filename, a PDB or UniProt ID or a dictionary with lists of strings. + :param method: a method to process the source. Auto will automatically determine the source type and processes accordingly. + + :return: None + +
+ +### add_pdbs + +*add_pdbs(sources: 'List[Union[str, List[str], Dict[str, List[str]]]]')* + +Adds multiple PDBs to the BioPandas collection from a list of sources. + :param sources: a list of multiple PDB files or PDB/UniProt ID-s, that needs to be processed the input types can be mixed. + :param method: a method to process the sources. + + :return: None + +
+ +### apply_calculation + +*apply_calculation(calculation_func: 'Callable') -> 'dict'* + +Applies a calculation across all PDBs in the stack and returns a dictionary with the calculated values. + :param calculation_func: a function that processes a pandaspdb objects and returns objects (values, arrays or dictionaries, etc.) + + :return: a dictionary with the calculated values. + +
+ +### apply_filter + +*apply_filter(filter_func: 'Callable', keep_null=True, **kwargs) -> 'PandasPdbStack'* + +Applies a filter across all PDBs in the stack and returns a new stack with the filtered PDBs. + Mandatory inputs for the filter function are the key and the PandasPdb object. + :param filter_func: a function that processes a pandaspdb objects and returns a modified pandaspdb object. + :param keep_null: a boolean to modify whether to keep empty structures. + + :return: a new stack with the filtered PDBs. + +
+ +### delete_entry + +*delete_entry(key: 'str') -> 'None'* + +Deletes a PDB entry from the stack. + :param key: the key of the PDB entry to delete. + + :return: None + +
+ +### fetch_pdb + +*fetch_pdb(key: 'str' = None, pdb_id: 'str' = None, uniprot_id: 'str' = None)* + +Fetches a PDB file from the RCSB PDB repository or AF2 database and assigns it to the keyof the same ID. + :param pdb_id: the PDB ID to fetch. + :param uniprot_id: the UniProt ID to fetch from the AF2 database. + + :return: None + +
+ +### read_mmcif + +*read_mmcif(file_path: 'str', key: 'str' = None, convert=True)* + +Reads mmCIF file from disk or URL. + :param file_path: the path to the mmCIF file. Reads the file and assigns it to the key of the filename. + :param key: the key to associate the PDB with. + + :return: None + +
+ +### read_pdb + +*read_pdb(file_path: 'str', key: 'str' = None)* + +Reads PDB file from disk or URL. + :param file_path: the path to the PDB file. Reads the file and assigns it to the key of the filename. + :param key: the key to associate the PDB with. + + :return: None + +
+ +### read_pdb_from_list + +*read_pdb_from_list(pdb_lines: 'List[str]', key: 'str')* + +Reads PDB data from a list of lines and assigns it to the specified key. + :param pdb_lines: a list of PDB lines. + :param key: a key to associate the PDB with. + + :return: None + +
+ +### update_entry + +*update_entry(key: 'str', new_pdb: 'Union[str, Dict[str, List[str]]]') -> 'None'* + +Updates a PDB entry in the stack. + :param key: the key of the PDB entry to update. + :param new_pdb: the new PandasPdb object to associate with the key. + + :return: None + +
+ +### write_entries + +*write_entries(outdir: 'str', outfmt='pdb', records=['ATOM']) -> 'None'* + +Writes all PDB entries in the stack to a directory. + :param outdir: the directory to write the PDB files to. + + :return: None + +### Properties + diff --git a/docs/api_subpackages/biopandas.testutils.md b/docs/api_subpackages/biopandas.testutils.md index 162bbe1..a81ef7b 100644 --- a/docs/api_subpackages/biopandas.testutils.md +++ b/docs/api_subpackages/biopandas.testutils.md @@ -1,4 +1,4 @@ -biopandas version: 0.3.0 +biopandas version: 0.6.0dev ## assert_raises *assert_raises(exception_type, message, func, *args, **kwargs)* diff --git a/docs/installation.md b/docs/installation.md index 4db3097..2ad1474 100755 --- a/docs/installation.md +++ b/docs/installation.md @@ -9,6 +9,7 @@ BioPandas requires the following software and packages: - [NumPy](http://www.numpy.org) >= 1.11.2 - [SciPy](https://www.scipy.org/scipylib/index.html) >= 0.18.1 - [Pandas](http://pandas.pydata.org) >= 0.19.1 +- TMalign or USalign (optional) ## PyPI diff --git a/docs/make_api.py b/docs/make_api.py index 20c79e5..9c09430 100644 --- a/docs/make_api.py +++ b/docs/make_api.py @@ -94,7 +94,8 @@ def object_to_markdownpage(obj_name, obj, s=''): # function/class/method signature sig = str(inspect.signature(obj)).replace('(self, ', '(') - s += '\n*%s%s*\n\n' % (obj_name, sig) + s += '\n### %s\n\n' % (obj_name) # Header with just function name for clean anchor + s += '*%s%s*\n\n' % (obj_name, sig) # Full signature in italic below # docstring body doc = str(inspect.getdoc(obj)) @@ -108,14 +109,14 @@ def object_to_markdownpage(obj_name, obj, s=''): for m in members: if not m[0].startswith('_') and len(m) >= 2: if isinstance(m[1], property): - properties += '\n\n
\n\n*%s*\n\n' % m[0] + properties += '\n\n
\n\n### %s\n\n' % m[0] # Just property name m_doc = docstring_to_markdown(str(inspect.getdoc(m[1]))) properties += '\n'.join(m_doc) else: sig = str(inspect.signature(m[1])) sig = sig.replace('(self, ', '(').replace('(self)', '()') - sig = sig.replace('(self)', '()') - methods += '\n\n
\n\n*%s%s*\n\n' % (m[0], sig) + methods += '\n\n
\n\n### %s\n\n' % (m[0]) # Just method name for anchor + methods += '*%s%s*\n\n' % (m[0], sig) # Full signature in italic below m_doc = docstring_to_markdown(str(inspect.getdoc(m[1]))) methods += '\n'.join(m_doc) s += methods diff --git a/docs/tutorials/Working with Alignments.ipynb b/docs/tutorials/Working with Alignments.ipynb new file mode 100644 index 0000000..00c63ce --- /dev/null +++ b/docs/tutorials/Working with Alignments.ipynb @@ -0,0 +1,420 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "d3182990820927a4", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "BioPandas\n", + "\n", + "Author: Sebastian Raschka \n", + "License: BSD 3 clause \n", + "Project Website: http://rasbt.github.io/biopandas/ \n", + "Code Repository: https://github.com/rasbt/biopandas " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "5da2e74f4ec0b903", + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-06T11:36:18.868121600Z", + "start_time": "2024-05-06T11:36:18.318838Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Last updated: 2024-05-06\n", + "\n", + "pandas : 2.2.1\n", + "biopandas: 0.5.1.dev0\n" + ] + } + ], + "source": [ + "%load_ext watermark\n", + "%watermark -d -u -p pandas,biopandas" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "918f8a47080eb337", + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-06T11:36:18.958096600Z", + "start_time": "2024-05-06T11:36:18.867119200Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [], + "source": [ + "# auto-reload biopandas\n", + "%load_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "dfbcf31a7f0ab16", + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-06T11:36:19.039725900Z", + "start_time": "2024-05-06T11:36:18.959092100Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [], + "source": [ + "import pandas as pd\n", + "pd.set_option('display.width', 600)\n", + "pd.set_option('display.max_columns', 8)" + ] + }, + { + "cell_type": "markdown", + "id": "1ca484fbfbd44116", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "# Align class\n", + "\n", + "The Align class is an extandable class with a collection of functions frequently used for structural alignment.\n", + "\n", + "\n", + "### Apply rotation and translation to a set of coordinates\n", + "A set of coordinates can be transformed by a rotation matrix and a translation vector. The `transform` function takes a set of coordinates, a rotation matrix, and a translation vector as input and returns the transformed coordinates." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "8206e95e069e2c8", + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-06T11:36:19.148186800Z", + "start_time": "2024-05-06T11:36:19.041235500Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[ True, True, True],\n", + " [ True, True, True],\n", + " [ True, True, True]])" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.align import Align\n", + "import numpy as np\n", + "\n", + "align = Align()\n", + "coords = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]])\n", + "matrix = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]])\n", + "translation = np.array([3, 2, 1])\n", + "\n", + "transformed_coords = align.transform(coords, matrix, translation)\n", + "target_coords = np.array([[4, 4, 4], [7, 7, 7], [10, 10, 10]])\n", + "\n", + "transformed_coords == target_coords" + ] + }, + { + "cell_type": "markdown", + "id": "90630108c4a664c6", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "## TMAlign subclass\n", + "\n", + "TMalign (or its newest version, USalign, which is installed with this package) can be used to superimpose two structures or a set of structures onto a target structures." + ] + }, + { + "cell_type": "markdown", + "id": "96d2f19e3eca70f7", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "### Align two or more structures loaded into biopandas onto a specified target structure\n", + "\n", + "The `tmalign_to` structure aligns a structure or structures to a target structure.\n", + "\n", + "In the simplest case, two structure objects are aligned. The chains of the target and mobile structure(s) needs to be specified. The function returns the transformed structure and the TM-score." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "81c8150c7de501", + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-06T11:36:20.128951100Z", + "start_time": "2024-05-06T11:36:19.145183500Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [ + { + "ename": "AttributeError", + "evalue": "'str' object has no attribute 'name'", + "output_type": "error", + "traceback": [ + "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[1;31mAttributeError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[1;32mIn[5], line 13\u001b[0m\n\u001b[0;32m 10\u001b[0m ppdb_mobile \u001b[38;5;241m=\u001b[39m PandasPdb()\n\u001b[0;32m 11\u001b[0m ppdb_mobile\u001b[38;5;241m.\u001b[39mread_pdb(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mdata/2d7t.pdb\u001b[39m\u001b[38;5;124m'\u001b[39m)\n\u001b[1;32m---> 13\u001b[0m transformed_structure, tm_score \u001b[38;5;241m=\u001b[39m tmalign\u001b[38;5;241m.\u001b[39mtmalign_to(ppdb, ppdb_mobile, \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mA\u001b[39m\u001b[38;5;124m'\u001b[39m, \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mH\u001b[39m\u001b[38;5;124m'\u001b[39m)\n\u001b[0;32m 15\u001b[0m \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mTM-scores:\u001b[39m\u001b[38;5;124m'\u001b[39m, tm_score)\n", + "File \u001b[1;32mD:\\work\\huji\\biopandas\\biopandas\\align\\tmalign.py:120\u001b[0m, in \u001b[0;36mTMAlign.tmalign_to\u001b[1;34m(self, target, mobiles, target_chain, mobile_chains)\u001b[0m\n\u001b[0;32m 118\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(mobiles, PandasPdb):\n\u001b[0;32m 119\u001b[0m mobile_atoms \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfilter_and_validate_chain(mobiles, mobile_chains)\n\u001b[1;32m--> 120\u001b[0m transformed_mobile, tm_score \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mprocess_structure_for_tmalign(target_file, mobile_atoms, mobile_chains)\n\u001b[0;32m 121\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m transformed_mobile, tm_score\n\u001b[0;32m 122\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(mobiles, PandasPdbStack):\n", + "File \u001b[1;32mD:\\work\\huji\\biopandas\\biopandas\\align\\tmalign.py:98\u001b[0m, in \u001b[0;36mTMAlign.process_structure_for_tmalign\u001b[1;34m(self, target_file, mobile_pdb, mobile_chain)\u001b[0m\n\u001b[0;32m 95\u001b[0m transformed_mobile \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtransform_coords(transformed_mobile, \u001b[38;5;28mtype\u001b[39m\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mHETATM\u001b[39m\u001b[38;5;124m'\u001b[39m, matrix\u001b[38;5;241m=\u001b[39mmatrix,\n\u001b[0;32m 96\u001b[0m translation\u001b[38;5;241m=\u001b[39mtranslation)\n\u001b[0;32m 97\u001b[0m \u001b[38;5;66;03m# clean up\u001b[39;00m\n\u001b[1;32m---> 98\u001b[0m os\u001b[38;5;241m.\u001b[39mremove(matrix_file_path\u001b[38;5;241m.\u001b[39mname) \u001b[38;5;28;01mif\u001b[39;00m os\u001b[38;5;241m.\u001b[39mpath\u001b[38;5;241m.\u001b[39mexists(matrix_file_path\u001b[38;5;241m.\u001b[39mname) \u001b[38;5;28;01melse\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[0;32m 99\u001b[0m os\u001b[38;5;241m.\u001b[39mremove(mobile_file\u001b[38;5;241m.\u001b[39mname) \u001b[38;5;28;01mif\u001b[39;00m os\u001b[38;5;241m.\u001b[39mpath\u001b[38;5;241m.\u001b[39mexists(mobile_file\u001b[38;5;241m.\u001b[39mname) \u001b[38;5;28;01melse\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[0;32m 101\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m transformed_mobile, tm_score\n", + "\u001b[1;31mAttributeError\u001b[0m: 'str' object has no attribute 'name'" + ] + } + ], + "source": [ + "from biopandas.align import TMAlign\n", + "from biopandas.pdb import PandasPdb\n", + "tmalign = TMAlign()\n", + "\n", + "# Align two structures\n", + "tmalign = TMAlign()\n", + "ppdb = PandasPdb()\n", + "ppdb.read_pdb('data/1ycr.pdb')\n", + "\n", + "ppdb_mobile = PandasPdb()\n", + "ppdb_mobile.read_pdb('data/2d7t.pdb')\n", + "\n", + "transformed_structure, tm_score = tmalign.tmalign_to(ppdb, ppdb_mobile, 'A', 'H')\n", + "\n", + "print('TM-scores:', tm_score)" + ] + }, + { + "cell_type": "markdown", + "id": "8b6d2815d07dedf0", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + " In case of several mobile structures, either a single chain or a dictionary with chain identifiers can be provided. The returned values are a stack of transformed structures and a dictionary with TM-scores. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2e9d30505a2d745a", + "metadata": { + "ExecuteTime": { + "start_time": "2024-05-06T11:36:20.124935200Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [], + "source": [ + "from biopandas.align import TMAlign\n", + "from biopandas.pdb import PandasPdb\n", + "from biopandas.stack import PandasPdbStack\n", + "tmalign = TMAlign()\n", + "\n", + "# Align a stack of structures to a target structure\n", + "tmalign = TMAlign()\n", + "ppdb = PandasPdb()\n", + "ppdb.read_pdb('data/1ycr.pdb')\n", + "\n", + "ppdb_stack = PandasPdbStack()\n", + "ppdb_stack.add_pdbs(['data/3eiy.cif.gz', 'data/2d7t.pdb', '4LWV'])\n", + "\n", + "transformed_structures, tm_scores = tmalign.tmalign_to(ppdb, ppdb_stack, 'A', {'2d7t': 'H', '3eiy': 'A', '4LWV': 'A'})\n", + "\n", + "print('TM-scores:', tm_scores)" + ] + }, + { + "cell_type": "markdown", + "id": "aeb5445e08d22bb5", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "### Align two structures using the `run_tmalign` function\n", + "\n", + "\n", + "The `run_tmalign` function takes two PDB file paths as input and returns the path to the matrix file and the TM-score. If no matrix file is written, the path is an automatically generated temporary file. If the directory of the file path does not exist, it is created.\n", + "The matrix file can be parsed and the rotation-translation matrix can be extracted with the `parse_matrix_file` function.\n", + "\n", + "For convenience, this cell exposes the functions of the TMAlign class for custom usage. Running `tmalign_to` is the recommended way to align structures." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7c96e6b8ca169714", + "metadata": { + "ExecuteTime": { + "start_time": "2024-05-06T11:36:20.125948300Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [], + "source": [ + "from biopandas.align import TMAlign\n", + "tmalign = TMAlign()\n", + "matrix_file_path, tm_score = tmalign.run_tmalign('data/1ycr.pdb', 'data/2d7t.pdb', 'data/tmalign_output/tmalign_matrix.txt')\n", + "matrix, translation = tmalign.parse_tmalign_rotation_matrix(matrix_file_path)\n", + "\n", + "print('Matrix:\\n', matrix)\n", + "print('Translation:', translation)\n", + "print('TM-score:', tm_score)\n", + "\n", + "# To apply this transformation to the coordinates of the second structure, the `transform` function can be used\n", + "coords = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]])\n", + "transformed_coords = align.transform(coords, matrix, translation)\n", + "\n", + "# Check new coordinates\n", + "print('Transformed coordinates:\\n', transformed_coords)" + ] + }, + { + "cell_type": "markdown", + "id": "cf1d3c1a82f928d2", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "## Alignment of all PDB structures in a stack\n", + "\n", + "A wrapper around `tmalign_to` is provided to align all PDB structures in a PandasPdbStack object to a member of the stack. For performing this alignment, all structures must have only one chain. The chains can be filtered with the stack's `apply_filter` function if necessary." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "30c16557268e0715", + "metadata": { + "ExecuteTime": { + "start_time": "2024-05-06T11:36:20.127946900Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "stack = PandasPdbStack()\n", + "stack.add_pdbs(['1ycr', '2d7t', '3eiy', '4LWV'])\n", + "\n", + "chains = {'1ycr': 'A', '2d7t': 'H', '3eiy': 'A', '4LWV': 'A'}\n", + "\n", + "# Align all structures to the first one and show TM-scores\n", + "tmalign = TMAlign()\n", + "target_pdb_id, transformed_structures, tm_scores = tmalign.tmalign_in_stack(stack, chains)\n", + "print(f'TM_scores to {target_pdb_id}: {tm_scores}')\n", + "\n", + "# Write out the transformed structures\n", + "transformed_structures.write_entries('data/aligned_structures/')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "fbed832d8dcb9c91", + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-06T11:36:20.130945600Z", + "start_time": "2024-05-06T11:36:20.129948200Z" + }, + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [], + "source": [ + "# Align all structures to a specified one and show TM-scores\n", + "target_pdb_id, transformed_structures, tm_scores = tmalign.tmalign_in_stack(stack, chains, target='2d7t')\n", + "print(f'TM_scores to {target_pdb_id}: {tm_scores}')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.9" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/tutorials/Working with Alignments.md b/docs/tutorials/Working with Alignments.md new file mode 100644 index 0000000..06092bb --- /dev/null +++ b/docs/tutorials/Working with Alignments.md @@ -0,0 +1,203 @@ +BioPandas + +Author: Sebastian Raschka +License: BSD 3 clause +Project Website: http://rasbt.github.io/biopandas/ +Code Repository: https://github.com/rasbt/biopandas + + +```python +%load_ext watermark +%watermark -d -u -p pandas,biopandas +``` + + Last updated: 2024-05-06 + + pandas : 2.2.1 + biopandas: 0.5.1.dev0 + + + +```python +# auto-reload biopandas +%load_ext autoreload +%autoreload 2 +``` + + +```python +import pandas as pd +pd.set_option('display.width', 600) +pd.set_option('display.max_columns', 8) +``` + +# Align class + +The Align class is an extandable class with a collection of functions frequently used for structural alignment. + + +### Apply rotation and translation to a set of coordinates +A set of coordinates can be transformed by a rotation matrix and a translation vector. The `transform` function takes a set of coordinates, a rotation matrix, and a translation vector as input and returns the transformed coordinates. + + +```python +from biopandas.align import Align +import numpy as np + +align = Align() +coords = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]]) +matrix = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]]) +translation = np.array([3, 2, 1]) + +transformed_coords = align.transform(coords, matrix, translation) +target_coords = np.array([[4, 4, 4], [7, 7, 7], [10, 10, 10]]) + +transformed_coords == target_coords +``` + + + + + array([[ True, True, True], + [ True, True, True], + [ True, True, True]]) + + + +## TMAlign subclass + +TMalign (or its newest version, USalign, which is installed with this package) can be used to superimpose two structures or a set of structures onto a target structures. + +### Align two or more structures loaded into biopandas onto a specified target structure + +The `tmalign_to` structure aligns a structure or structures to a target structure. + +In the simplest case, two structure objects are aligned. The chains of the target and mobile structure(s) needs to be specified. The function returns the transformed structure and the TM-score. + + +```python +from biopandas.align import TMAlign +from biopandas.pdb import PandasPdb +tmalign = TMAlign() + +# Align two structures +tmalign = TMAlign() +ppdb = PandasPdb() +ppdb.read_pdb('data/1ycr.pdb') + +ppdb_mobile = PandasPdb() +ppdb_mobile.read_pdb('data/2d7t.pdb') + +transformed_structure, tm_score = tmalign.tmalign_to(ppdb, ppdb_mobile, 'A', 'H') + +print('TM-scores:', tm_score) +``` + + + --------------------------------------------------------------------------- + + AttributeError Traceback (most recent call last) + + Cell In[5], line 13 + 10 ppdb_mobile = PandasPdb() + 11 ppdb_mobile.read_pdb('data/2d7t.pdb') + ---> 13 transformed_structure, tm_score = tmalign.tmalign_to(ppdb, ppdb_mobile, 'A', 'H') + 15 print('TM-scores:', tm_score) + + + File D:\work\huji\biopandas\biopandas\align\tmalign.py:120, in TMAlign.tmalign_to(self, target, mobiles, target_chain, mobile_chains) + 118 if isinstance(mobiles, PandasPdb): + 119 mobile_atoms = self.filter_and_validate_chain(mobiles, mobile_chains) + --> 120 transformed_mobile, tm_score = self.process_structure_for_tmalign(target_file, mobile_atoms, mobile_chains) + 121 return transformed_mobile, tm_score + 122 elif isinstance(mobiles, PandasPdbStack): + + + File D:\work\huji\biopandas\biopandas\align\tmalign.py:98, in TMAlign.process_structure_for_tmalign(self, target_file, mobile_pdb, mobile_chain) + 95 transformed_mobile = self.transform_coords(transformed_mobile, type='HETATM', matrix=matrix, + 96 translation=translation) + 97 # clean up + ---> 98 os.remove(matrix_file_path.name) if os.path.exists(matrix_file_path.name) else None + 99 os.remove(mobile_file.name) if os.path.exists(mobile_file.name) else None + 101 return transformed_mobile, tm_score + + + AttributeError: 'str' object has no attribute 'name' + + + In case of several mobile structures, either a single chain or a dictionary with chain identifiers can be provided. The returned values are a stack of transformed structures and a dictionary with TM-scores. + + +```python +from biopandas.align import TMAlign +from biopandas.pdb import PandasPdb +from biopandas.stack import PandasPdbStack +tmalign = TMAlign() + +# Align a stack of structures to a target structure +tmalign = TMAlign() +ppdb = PandasPdb() +ppdb.read_pdb('data/1ycr.pdb') + +ppdb_stack = PandasPdbStack() +ppdb_stack.add_pdbs(['data/3eiy.cif.gz', 'data/2d7t.pdb', '4LWV']) + +transformed_structures, tm_scores = tmalign.tmalign_to(ppdb, ppdb_stack, 'A', {'2d7t': 'H', '3eiy': 'A', '4LWV': 'A'}) + +print('TM-scores:', tm_scores) +``` + +### Align two structures using the `run_tmalign` function + + +The `run_tmalign` function takes two PDB file paths as input and returns the path to the matrix file and the TM-score. If no matrix file is written, the path is an automatically generated temporary file. If the directory of the file path does not exist, it is created. +The matrix file can be parsed and the rotation-translation matrix can be extracted with the `parse_matrix_file` function. + +For convenience, this cell exposes the functions of the TMAlign class for custom usage. Running `tmalign_to` is the recommended way to align structures. + + +```python +from biopandas.align import TMAlign +tmalign = TMAlign() +matrix_file_path, tm_score = tmalign.run_tmalign('data/1ycr.pdb', 'data/2d7t.pdb', 'data/tmalign_output/tmalign_matrix.txt') +matrix, translation = tmalign.parse_tmalign_rotation_matrix(matrix_file_path) + +print('Matrix:\n', matrix) +print('Translation:', translation) +print('TM-score:', tm_score) + +# To apply this transformation to the coordinates of the second structure, the `transform` function can be used +coords = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]]) +transformed_coords = align.transform(coords, matrix, translation) + +# Check new coordinates +print('Transformed coordinates:\n', transformed_coords) +``` + +## Alignment of all PDB structures in a stack + +A wrapper around `tmalign_to` is provided to align all PDB structures in a PandasPdbStack object to a member of the stack. For performing this alignment, all structures must have only one chain. The chains can be filtered with the stack's `apply_filter` function if necessary. + + +```python +from biopandas.stack import PandasPdbStack +stack = PandasPdbStack() +stack.add_pdbs(['1ycr', '2d7t', '3eiy', '4LWV']) + +chains = {'1ycr': 'A', '2d7t': 'H', '3eiy': 'A', '4LWV': 'A'} + +# Align all structures to the first one and show TM-scores +tmalign = TMAlign() +target_pdb_id, transformed_structures, tm_scores = tmalign.tmalign_in_stack(stack, chains) +print(f'TM_scores to {target_pdb_id}: {tm_scores}') + +# Write out the transformed structures +transformed_structures.write_entries('data/aligned_structures/') +``` + + +```python +# Align all structures to a specified one and show TM-scores +target_pdb_id, transformed_structures, tm_scores = tmalign.tmalign_in_stack(stack, chains, target='2d7t') +print(f'TM_scores to {target_pdb_id}: {tm_scores}') +``` diff --git a/docs/tutorials/Working_with_MMTF_Structure_in_DataFrames.ipynb b/docs/tutorials/Working_with_MMTF_Structure_in_DataFrames.ipynb index 9650179..4656745 100644 --- a/docs/tutorials/Working_with_MMTF_Structure_in_DataFrames.ipynb +++ b/docs/tutorials/Working_with_MMTF_Structure_in_DataFrames.ipynb @@ -75,7 +75,7 @@ "source": [ "### 1 -- Loading a PDB file from the Protein Data Bank\n", "\n", - "MMTF files can be directly fetched from The Protein Data Bank at [http://www.rcsb.org](http://www.rcsb.org) via its unique 4-letter after initializing a new [`PandasMmtf`](../api/biopandas.mmtf#pandasmmtf) object and calling the [`fetch_mmtf`](../api/biopandas.mmtf#pandasmmtffetch_mmtf) method:" + "MMTF files can be directly fetched from The Protein Data Bank at [http://www.rcsb.org](http://www.rcsb.org) via its unique 4-letter after initializing a new [`PandasMmtf`](../api_modules/biopandas.mmtf/PandasMmtf.md#) object and calling the [`fetch_mmtf`](../api_modules/biopandas.mmtf/PandasMmtf.md#fetch_mmtf) method:" ] }, { @@ -292,7 +292,7 @@ "### 2 -- Loading a PDB structure from a local file\n", "\n", "\n", - "Alternatively, we can load MMTF files from local directories as regular MMTF files using [`read_mmtf`](../api/biopandas.mmtf#pandasmmtfread_mmtf):" + "Alternatively, we can load MMTF files from local directories as regular MMTF files using [`read_mmtf`](../api_modules/biopandas.mmtf/PandasMmtf.md#read_mmtf):" ] }, { @@ -3058,2695 +3058,2695 @@ "\n" ], "text/plain": [ - "\u001b[34m╭─\u001b[0m\u001b[34m─────────────────────────────────\u001b[0m\u001b[34m \u001b[0m\u001b[1;34m<\u001b[0m\u001b[1;95mclass\u001b[0m\u001b[39m \u001b[0m\u001b[32m'mmtf.api.mmtf_reader.MMTFDecoder'\u001b[0m\u001b[1;34m>\u001b[0m\u001b[34m \u001b[0m\u001b[34m──────────────────────────────────\u001b[0m\u001b[34m─╮\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[36mClass to decode raw mmtf data into a parsed data model that can be fed into other data model\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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\u001b[1;36m2\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[33m...\u001b[0m, \u001b[1;36m1479\u001b[0m, \u001b[1;36m1480\u001b[0m, \u001b[1;36m1481\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mb_factor_list\u001b[0m = \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m52.73\u001b[0m, \u001b[1;36m52.54\u001b[0m, \u001b[1;36m52.03\u001b[0m, \u001b[33m...\u001b[0m, \u001b[1;36m44.45\u001b[0m, \u001b[1;36m48.68\u001b[0m, \u001b[1;36m37.62\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mbio_assembly\u001b[0m = \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'transformList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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"\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1.0\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chainIndexList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m6\u001b[0m, 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"\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0.0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1.0\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chainIndexList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m8\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'matrix'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m-0.5\u001b[0m, 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\u001b[32m'B'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'D'\u001b[0m, \u001b[32m'E'\u001b[0m, \u001b[32m'F'\u001b[0m, \u001b[32m'G'\u001b[0m, \u001b[32m'H'\u001b[0m, \u001b[32m'I'\u001b[0m\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mchain_name_list\u001b[0m = \u001b[1m[\u001b[0m\u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m, \u001b[32m'A'\u001b[0m\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mchains_per_model\u001b[0m = \u001b[1m[\u001b[0m\u001b[1;36m9\u001b[0m\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mdeposition_date\u001b[0m = \u001b[32m'2008-09-17'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mentity_list\u001b[0m = \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m 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\u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chainIndexList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'sequence'\u001b[0m: \u001b[32m''\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'description'\u001b[0m: \u001b[32m'SODIUM ION'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'type'\u001b[0m: \u001b[32m'non-polymer'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chainIndexList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m2\u001b[0m, \u001b[1;36m3\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'sequence'\u001b[0m: \u001b[32m''\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'description'\u001b[0m: \u001b[32m'PYROPHOSPHATE 2-'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'type'\u001b[0m: \u001b[32m'non-polymer'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chainIndexList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m4\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'sequence'\u001b[0m: \u001b[32m''\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'description'\u001b[0m: \u001b[32m'TETRAETHYLENE GLYCOL'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'type'\u001b[0m: \u001b[32m'non-polymer'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chainIndexList'\u001b[0m: 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"\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m\u001b[32m'description'\u001b[0m: \u001b[32m'water'\u001b[0m, \u001b[32m'type'\u001b[0m: \u001b[32m'water'\u001b[0m, \u001b[32m'chainIndexList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m8\u001b[0m\u001b[1m]\u001b[0m, \u001b[32m'sequence'\u001b[0m: \u001b[32m''\u001b[0m\u001b[1m}\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mexperimental_methods\u001b[0m = \u001b[1m[\u001b[0m\u001b[32m'X-RAY DIFFRACTION'\u001b[0m\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mgroup_counter\u001b[0m = \u001b[1;36m0\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mgroup_id_list\u001b[0m = \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m8\u001b[0m, 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\u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m5\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m-1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m-1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'?'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'NON-POLYMER'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'GLY'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'G'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'NA'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'NA'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'Na'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'?'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'NON-POLYMER'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'LYS'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD'\u001b[0m, \u001b[32m'CE'\u001b[0m, \u001b[32m'NZ'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'N'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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\u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m6\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'E'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'PG4'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C3'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C4'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O3'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C5'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C6'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O4'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C7'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C8'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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\u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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"\u001b[34m│\u001b[0m \u001b[1;36m8\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m9\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m11\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m12\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m11\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'?'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'NON-POLYMER'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'LYS'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD'\u001b[0m, \u001b[32m'CE'\u001b[0m, \u001b[32m'NZ'\u001b[0m, \u001b[32m'OXT'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'N'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m9\u001b[0m, \u001b[1;36m2\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'K'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'ASP'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'OD1'\u001b[0m, \u001b[32m'OD2'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m5\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'D'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'CYS'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'SG'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'S'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'C'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'HOH'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'?'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'NON-POLYMER'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'LYS'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'K'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'LEU'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD1'\u001b[0m, \u001b[32m'CD2'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m5\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'L'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'MET'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'SD'\u001b[0m, \u001b[32m'CE'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'S'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m6\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'M'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'TRP'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'N'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CA'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CB'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CG'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CD1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CD2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'NE1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CE2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CE3'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CZ2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CZ3'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CH2'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'N'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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"\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m7\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m11\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m9\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m12\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m13\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m11\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m13\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m12\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'W'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'TYR'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'N'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CA'\u001b[0m, 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\u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m5\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m6\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m5\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m7\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m5\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m8\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m6\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m9\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m7\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m8\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m9\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m11\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m10\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'Y'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'PHE'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'N'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CA'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CB'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CG'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CD1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CD2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CE1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CE2'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CZ'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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"\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'F'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'PRO'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'P'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'K'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'K'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'K'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'?'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'NON-POLYMER'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'THR'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'OG1'\u001b[0m, \u001b[32m'CG2'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m4\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'T'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'PEG'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'C1'\u001b[0m, \u001b[32m'O1'\u001b[0m, \u001b[32m'C2'\u001b[0m, \u001b[32m'O2'\u001b[0m, \u001b[32m'C3'\u001b[0m, \u001b[32m'C4'\u001b[0m, \u001b[32m'O4'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'?'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'NON-POLYMER'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'SER'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'OG'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'S'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'HIS'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'ND1'\u001b[0m, \u001b[32m'CD2'\u001b[0m, \u001b[32m'CE1'\u001b[0m, \u001b[32m'NE2'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'N'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m9\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m9\u001b[0m, \u001b[1;36m8\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'H'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'GLN'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD'\u001b[0m, \u001b[32m'OE1'\u001b[0m, \u001b[32m'NE2'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'N'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m6\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'singleLetterCode'\u001b[0m: \u001b[32m'Q'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'chemCompType'\u001b[0m: \u001b[32m'L-PEPTIDE LINKING'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'ARG'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'N'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CA'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'C'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'O'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CB'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CG'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CD'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'NE'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'CZ'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'NH1'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'NH2'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'N'\u001b[0m, \u001b[32m'N'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m2\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondAtomList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m3\u001b[0m, \u001b[1;36m2\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m6\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m9\u001b[0m, \u001b[1;36m8\u001b[0m, \u001b[1;36m10\u001b[0m, \u001b[1;36m8\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'formalChargeList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m 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"\u001b[34m│\u001b[0m \u001b[1m}\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m{\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'groupName'\u001b[0m: \u001b[32m'ILE'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'atomNameList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'CG1'\u001b[0m, \u001b[32m'CG2'\u001b[0m, \u001b[32m'CD1'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'elementList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'C'\u001b[0m\u001b[1m]\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'bondOrderList'\u001b[0m: \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, 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"\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m, \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[32m'\\x00'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mmmtf_producer\u001b[0m = \u001b[32m'UNKNOWN'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mmmtf_version\u001b[0m = \u001b[32m'1.0.0'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mmodel_counter\u001b[0m = \u001b[1;36m0\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mnum_atoms\u001b[0m = \u001b[1;36m1481\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mnum_bonds\u001b[0m = \u001b[1;36m1393\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mnum_chains\u001b[0m = \u001b[1;36m9\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mnum_groups\u001b[0m = \u001b[1;36m293\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mnum_models\u001b[0m = \u001b[1;36m1\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33moccupancy_list\u001b[0m = \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m., \u001b[1;36m1\u001b[0m., \u001b[1;36m1\u001b[0m., \u001b[33m...\u001b[0m, \u001b[1;36m1\u001b[0m., \u001b[1;36m1\u001b[0m., \u001b[1;36m1\u001b[0m.\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mr_free\u001b[0m = \u001b[1;36m0.24899999797344208\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mr_work\u001b[0m = \u001b[1;36m0.210999995470047\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mrelease_date\u001b[0m = \u001b[32m'2008-09-30'\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33mresolution\u001b[0m = \u001b[1;36m2.0999999046325684\u001b[0m \u001b[34m│\u001b[0m\n", - "\u001b[34m│\u001b[0m \u001b[3;33msec_struct_list\u001b[0m = \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m \u001b[1;36m7\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m4\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m7\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m5\u001b[0m, \u001b[1;36m6\u001b[0m, 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\u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33matom_counter\u001B[0m = \u001B[1;36m0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33matom_id_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[33m...\u001B[0m, \u001B[1;36m1479\u001B[0m, \u001B[1;36m1480\u001B[0m, \u001B[1;36m1481\u001B[0m\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mb_factor_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m\u001B[1;36m52.73\u001B[0m, \u001B[1;36m52.54\u001B[0m, \u001B[1;36m52.03\u001B[0m, \u001B[33m...\u001B[0m, \u001B[1;36m44.45\u001B[0m, \u001B[1;36m48.68\u001B[0m, \u001B[1;36m37.62\u001B[0m\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mbio_assembly\u001B[0m = \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'transformList'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m50.476\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m87.4269965628\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-50.476\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m87.4269965628\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m50.476\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m87.4269965628\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m55.6165\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m55.6165\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-50.476\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m87.4269965628\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m55.6165\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'name'\u001B[0m: \u001B[32m'1'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'transformList'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m50.476\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m87.4269965628\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1.0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'matrix'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0.0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-50.476\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.8660254038\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m-0.5\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m 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"\u001B[34m│\u001B[0m \u001B[32m'MAHHHHHHMGTLEAQTQGPGSMSFSNVPAGKDLPQDFNVIIEIPAQSEPVKYEADKALGLLVVDRFIGTGMRYPVNYGFIPQTLSG…\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'description'\u001B[0m: \u001B[32m'POTASSIUM ION'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'type'\u001B[0m: \u001B[32m'non-polymer'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m1\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'sequence'\u001B[0m: \u001B[32m''\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'description'\u001B[0m: \u001B[32m'SODIUM 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\u001B[32m''\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'description'\u001B[0m: \u001B[32m'TETRAETHYLENE GLYCOL'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'type'\u001B[0m: \u001B[32m'non-polymer'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chainIndexList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m5\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'sequence'\u001B[0m: \u001B[32m''\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'description'\u001B[0m: \u001B[32m'DI\u001B[0m\u001B[32m(\u001B[0m\u001B[32mHYDROXYETHYL\u001B[0m\u001B[32m)\u001B[0m\u001B[32mETHER'\u001B[0m, 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\u001B[1m[\u001B[0m\u001B[32m'X-RAY DIFFRACTION'\u001B[0m\u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mgroup_counter\u001B[0m = \u001B[1;36m0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mgroup_id_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m \u001B[1;36m2\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m8\u001B[0m, \u001B[1;36m9\u001B[0m, \u001B[1;36m10\u001B[0m, \u001B[1;36m11\u001B[0m, \u001B[1;36m12\u001B[0m, \u001B[1;36m13\u001B[0m, \u001B[1;36m14\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m15\u001B[0m, \u001B[1;36m16\u001B[0m, \u001B[1;36m17\u001B[0m, \u001B[1;36m18\u001B[0m, \u001B[1;36m19\u001B[0m, \u001B[1;36m20\u001B[0m, \u001B[1;36m21\u001B[0m, \u001B[1;36m22\u001B[0m, \u001B[1;36m23\u001B[0m, \u001B[1;36m24\u001B[0m, \u001B[1;36m25\u001B[0m, 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\u001B[32m'C'\u001B[0m, \u001B[32m'O'\u001B[0m, \u001B[32m'CB'\u001B[0m, \u001B[32m'CG'\u001B[0m, \u001B[32m'CD'\u001B[0m, \u001B[32m'CE'\u001B[0m, \u001B[32m'NZ'\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'elementList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[32m'N'\u001B[0m, \u001B[32m'C'\u001B[0m, \u001B[32m'C'\u001B[0m, \u001B[32m'O'\u001B[0m, \u001B[32m'C'\u001B[0m, \u001B[32m'C'\u001B[0m, \u001B[32m'C'\u001B[0m, \u001B[32m'C'\u001B[0m, \u001B[32m'N'\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'bondOrderList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m2\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'bondAtomList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m1\u001B[0m, \u001B[1;36m0\u001B[0m, 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\u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m1\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'bondAtomList'\u001B[0m: \u001B[1m[\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m0\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m2\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m1\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m3\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m2\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m4\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m3\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m 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\u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'bondOrderList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'bondAtomList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'formalChargeList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[1;36m0\u001B[0m\u001B[1m]\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'singleLetterCode'\u001B[0m: \u001B[32m'?'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'chemCompType'\u001B[0m: \u001B[32m'NON-POLYMER'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m}\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m{\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'groupName'\u001B[0m: \u001B[32m'LYS'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'atomNameList'\u001B[0m: \u001B[1m[\u001B[0m\u001B[32m'N'\u001B[0m, 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\u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32m'\\x00'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mmmtf_producer\u001B[0m = \u001B[32m'UNKNOWN'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mmmtf_version\u001B[0m = \u001B[32m'1.0.0'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mmodel_counter\u001B[0m = \u001B[1;36m0\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mnum_atoms\u001B[0m = \u001B[1;36m1481\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mnum_bonds\u001B[0m = \u001B[1;36m1393\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mnum_chains\u001B[0m = \u001B[1;36m9\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mnum_groups\u001B[0m = \u001B[1;36m293\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mnum_models\u001B[0m = \u001B[1;36m1\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33moccupancy_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m\u001B[1;36m1\u001B[0m., \u001B[1;36m1\u001B[0m., \u001B[1;36m1\u001B[0m., \u001B[33m...\u001B[0m, \u001B[1;36m1\u001B[0m., \u001B[1;36m1\u001B[0m., \u001B[1;36m1\u001B[0m.\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mr_free\u001B[0m = \u001B[1;36m0.24899999797344208\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mr_work\u001B[0m = \u001B[1;36m0.210999995470047\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mrelease_date\u001B[0m = \u001B[32m'2008-09-30'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mresolution\u001B[0m = \u001B[1;36m2.0999999046325684\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33msec_struct_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m \u001B[1;36m7\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m4\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m5\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[1;36m3\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m3\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m6\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m7\u001B[0m, \u001B[1;36m1\u001B[0m, \u001B[1;36m3\u001B[0m, 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\u001B[1;36m-1\u001B[0m, \u001B[1;36m-1\u001B[0m, \u001B[1;36m-1\u001B[0m, \u001B[1;36m-1\u001B[0m, \u001B[1;36m-1\u001B[0m, \u001B[1;36m-1\u001B[0m\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mspace_group\u001B[0m = \u001B[32m'P 63 2 2'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mstructure_id\u001B[0m = \u001B[32m'3EIY'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mtitle\u001B[0m = \u001B[32m'Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with \u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[32mbound pyrophosphate'\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33munit_cell\u001B[0m = \u001B[1m[\u001B[0m\u001B[1;36m100.9520034790039\u001B[0m, \u001B[1;36m100.9520034790039\u001B[0m, \u001B[1;36m111.23300170898438\u001B[0m, \u001B[1;36m90.0\u001B[0m, \u001B[1;36m90.0\u001B[0m, \u001B[1;36m120.0\u001B[0m\u001B[1m]\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mx_coord_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m \u001B[1;36m2.527\u001B[0m, \u001B[1;36m3.259\u001B[0m, \u001B[1;36m4.127\u001B[0m, \u001B[33m...\u001B[0m, \u001B[1;36m14.667\u001B[0m, \u001B[1;36m13.54\u001B[0m , \u001B[1;36m13.812\u001B[0m\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33my_coord_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m\u001B[1;36m54.656\u001B[0m, \u001B[1;36m54.783\u001B[0m, \u001B[1;36m53.553\u001B[0m, \u001B[33m...\u001B[0m, \u001B[1;36m53.897\u001B[0m, \u001B[1;36m30.919\u001B[0m, \u001B[1;36m54.578\u001B[0m\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m│\u001B[0m \u001B[3;33mz_coord_list\u001B[0m = \u001B[1;35marray\u001B[0m\u001B[1m(\u001B[0m\u001B[1m[\u001B[0m\u001B[1;36m-1.667\u001B[0m, \u001B[1;36m-0.368\u001B[0m, \u001B[1;36m-0.105\u001B[0m, \u001B[33m...\u001B[0m, \u001B[1;36m27.017\u001B[0m, \u001B[1;36m2.872\u001B[0m, \u001B[1;36m29.178\u001B[0m\u001B[1m]\u001B[0m\u001B[1m)\u001B[0m \u001B[34m│\u001B[0m\n", + "\u001B[34m╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯\u001B[0m\n" ] }, "metadata": {}, @@ -5763,9 +5763,7 @@ "attachments": {}, "cell_type": "markdown", "metadata": {}, - "source": [ - "The most interesting / useful attribute is the [`PandasMmtf.df`](../api/biopandas.mmtf#pandasmmtfdf) DataFrame dictionary though, which gives us access to the PDB files as pandas DataFrames. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like:" - ] + "source": "The most interesting / useful attribute is the [`PandasMmtf.df`](../api_modules/biopandas.mmtf/PandasMmtf.md#df) DataFrame dictionary though, which gives us access to the PDB files as pandas DataFrames. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like:" }, { "cell_type": "code", diff --git a/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.ipynb b/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.ipynb index 1995544..7c52aed 100644 --- a/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.ipynb +++ b/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.ipynb @@ -160,9 +160,7 @@ { "cell_type": "markdown", "metadata": {}, - "source": [ - "The most interesting and useful attribute, however, is the [`PandasMol2.df`](../api/biopandas.mol2#pandasmol2df) DataFrame, which contains the ATOM section of the MOL2 structure. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like:" - ] + "source": "The most interesting and useful attribute, however, is the [`PandasMol2.df`](../api_modules/biopandas.mol2/PandasMol2.md#df) DataFrame, which contains the ATOM section of the MOL2 structure. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like:" }, { "cell_type": "code", diff --git a/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.md b/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.md index bb5e399..eddba68 100644 --- a/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.md +++ b/docs/tutorials/Working_with_MOL2_Structures_in_DataFrames.md @@ -1,3 +1,31 @@ +BioPandas + +Author: Sebastian Raschka +License: BSD 3 clause +Project Website: http://rasbt.github.io/biopandas/ +Code Repository: https://github.com/rasbt/biopandas + + +```python +%load_ext watermark +%watermark -d -u -p pandas,biopandas +``` + + Last updated: 2021-03-02 + + pandas : 1.2.2 + biopandas: 0.2.8 + + + + +```python +from biopandas.mol2 import PandasMol2 +import pandas as pd +pd.set_option('display.width', 600) +pd.set_option('display.max_columns', 8) +``` + # Working with MOL2 Structures in DataFrames The Tripos MOL2 format is a common format for working with small molecules. In this tutorial, we will go over some examples that illustrate how we can use Biopandas' MOL2 DataFrames to analyze molecules conveniently. @@ -50,9 +78,9 @@ print('\nRaw MOL2 file contents:\n\n%s\n...' % pmol.mol2_text[:500]) 5 O1 -1.1758 -1.3445 -3.0212 O.2 1 <0> -0.4896 6 O2 ... + - -The most interesting and useful attribute, however, is the [`PandasMol2.df`](../api/biopandas.mol2#pandasmol2df) DataFrame, which contains the ATOM section of the MOL2 structure. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like: +The most interesting and useful attribute, however, is the [`PandasMol2.df`](../api_modules/biopandas.mol2/PandasMol2.md#df) DataFrame, which contains the ATOM section of the MOL2 structure. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like: ```python @@ -540,7 +568,7 @@ keto ``` number of keto groups: 2 - + @@ -757,7 +785,7 @@ print('All-atom RMSD: %.4f Angstrom' % r_all) Heavy-atom RMSD: 1.1609 Angstrom All-atom RMSD: 1.5523 Angstrom - + [File links: [1b5e_1.mol2](https://raw.githubusercontent.com/rasbt/biopandas/master/docs/sources/tutorials/data/1b5e_1.mol2), [1b5e_2.mol2](https://raw.githubusercontent.com/rasbt/biopandas/master/docs/sources/tutorials/data/1b5e_2.mol2)] @@ -833,7 +861,7 @@ distances = pmol.distance(keto_coord.values[0]) ``` x, y, z coords: [15.0888 6.5824 25.0727] - + For our convenience, we can add these `distances` to our MOL2 DataFrame: @@ -1148,7 +1176,7 @@ print('First 10 lines:\n', mol2_cont[:10]) ZINC38611810 First 10 lines: ['@MOLECULE\n', 'ZINC38611810\n', ' 65 68 0 0 0\n', 'SMALL\n', 'NO_CHARGES\n', '\n', '@ATOM\n', ' 1 C1 -1.1786 2.7011 -4.0323 C.3 1 <0> -0.1537\n', ' 2 C2 -1.2950 1.2442 -3.5798 C.3 1 <0> -0.1156\n', ' 3 C3 -0.1742 0.4209 -4.2178 C.3 1 <0> -0.1141\n'] - + [File link: [40_mol2_files.mol2](https://raw.githubusercontent.com/rasbt/biopandas/master/docs/sources/tutorials/data/40_mol2_files.mol2)] diff --git a/docs/tutorials/Working_with_PDB_Structures_in_DataFrames.ipynb b/docs/tutorials/Working_with_PDB_Structures_in_DataFrames.ipynb index 3645ae7..dd6fa9a 100644 --- a/docs/tutorials/Working_with_PDB_Structures_in_DataFrames.ipynb +++ b/docs/tutorials/Working_with_PDB_Structures_in_DataFrames.ipynb @@ -14,37 +14,47 @@ }, { "cell_type": "code", - "execution_count": 1, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:41:44.548648Z", + "start_time": "2025-11-05T14:41:43.931904Z" + } + }, + "source": [ + "%load_ext watermark\n", + "%watermark -d -u -p pandas,biopandas" + ], "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Last updated: 2022-05-12\n", + "Last updated: 2025-11-05\n", "\n", - "pandas : 1.4.0\n", - "biopandas: 0.4.0\n", + "pandas : 2.3.3\n", + "biopandas: 0.6.0.dev0\n", "\n" ] } ], - "source": [ - "%load_ext watermark\n", - "%watermark -d -u -p pandas,biopandas" - ] + "execution_count": 1 }, { "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [], + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:41:44.609190Z", + "start_time": "2025-11-05T14:41:44.575615Z" + } + }, "source": [ "from biopandas.pdb import PandasPdb\n", "import pandas as pd\n", "pd.set_option('display.width', 600)\n", "pd.set_option('display.max_columns', 8)" - ] + ], + "outputs": [], + "execution_count": 2 }, { "cell_type": "markdown", @@ -73,21 +83,26 @@ "source": [ "### 1 -- Loading a PDB file from the Protein Data Bank\n", "\n", - "PDB files can be directly fetched from The Protein Data Bank at [http://www.rcsb.org](http://www.rcsb.org) via its unique 4-letter after initializing a new [`PandasPdb`](../api/biopandas.pdb#pandaspdb) object and calling the [`fetch_pdb`](../api/biopandas.pdb#pandaspdbfetch_pdb) method:" + "PDB files can be directly fetched from The Protein Data Bank at [http://www.rcsb.org](http://www.rcsb.org) via its unique 4-letter after initializing a new [`PandasPdb`](../api_modules/biopandas.pdb/PandasPdb.md) object and calling the [`fetch_pdb`](../api_modules/biopandas.pdb/PandasPdb.md#fetch_pdb) method:" ] }, { "cell_type": "code", - "execution_count": 3, - "metadata": {}, - "outputs": [], + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:41:45.671842Z", + "start_time": "2025-11-05T14:41:44.617774Z" + } + }, "source": [ "from biopandas.pdb import PandasPdb\n", "\n", "# Initialize a new PandasPdb object\n", "# and fetch the PDB file from rcsb.org\n", "ppdb = PandasPdb().fetch_pdb('3eiy')" - ] + ], + "outputs": [], + "execution_count": 3 }, { "cell_type": "markdown", @@ -107,30 +122,56 @@ { "cell_type": "markdown", "metadata": {}, - "source": [ - "PDB files can be directly fetched from The AlphaFold Structure Database at [https://alphafold.ebi.ac.uk/](https://alphafold.ebi.ac.uk/) via its unique [UniProt](https://www.uniprot.org/) Identifier after initializing a new [`PandasPdb`](../api/biopandas.pdb#pandaspdb) object and calling the [`fetch_af2`](../api/biopandas.pdb#pandaspdbfetch_pdb) method:" - ] + "source": "PDB files can be directly fetched from The AlphaFold Structure Database at [https://alphafold.ebi.ac.uk/](https://alphafold.ebi.ac.uk/) via its unique [UniProt](https://www.uniprot.org/) Identifier after initializing a new [`PandasPdb`](../api_modules/biopandas.pdb/PandasPdb.md) object and calling the [`fetch_af2`](../api_modules/biopandas.pdb/PandasPdb.md#fetch_pdb) method:" }, { "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [], + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:41:46.340334Z", + "start_time": "2025-11-05T14:41:45.751378Z" + } + }, "source": [ "from biopandas.pdb import PandasPdb\n", "\n", "# Initialize a new PandasPdb object\n", "# and fetch the PDB file from alphafold.ebi.ac.uk\n", - "ppdb = PandasPdb().fetch_pdb(uniprot_id='Q5VSL9', source=\"alphafold2-v2\")" - ] + "ppdb = PandasPdb().fetch_pdb(uniprot_id='Q5VSL9', source=\"alphafold2-v6\")" + ], + "outputs": [], + "execution_count": 4 }, { "cell_type": "code", - "execution_count": 5, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:41:46.367469Z", + "start_time": "2025-11-05T14:41:46.347861Z" + } + }, + "source": [ + "ppdb.df[\"ATOM\"]" + ], "outputs": [ { "data": { + "text/plain": [ + " record_name atom_number blank_1 atom_name ... segment_id element_symbol charge line_idx\n", + "0 ATOM 1 N ... N NaN 111\n", + "1 ATOM 2 CA ... C NaN 112\n", + "2 ATOM 3 C ... C NaN 113\n", + "3 ATOM 4 CB ... C NaN 114\n", + "4 ATOM 5 O ... O NaN 115\n", + "... ... ... ... ... ... ... ... ... ...\n", + "6713 ATOM 6714 CG ... C NaN 6824\n", + "6714 ATOM 6715 CD ... C NaN 6825\n", + "6715 ATOM 6716 NE2 ... N NaN 6826\n", + "6716 ATOM 6717 OE1 ... O NaN 6827\n", + "6717 ATOM 6718 OXT ... O NaN 6828\n", + "\n", + "[6718 rows x 21 columns]" + ], "text/html": [ "
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record_nameatom_numberblank_1atom_name...segment_idelement_symbolchargeline_idx
0ATOM1N...NNaN111
1ATOM2CA...CNaN112
2ATOM3C...CNaN113
3ATOM4CB...CNaN114
4ATOM5O...ONaN115
..............................
6713ATOM6714CG...CNaN6824
6714ATOM6715CD...CNaN6825
6715ATOM6716NE2...NNaN6826
6716ATOM6717OE1...ONaN6827
6717ATOM6718OXT...ONaN6828
+

6718 rows × 21 columns

+
+ -Alternatively, we can load PDB files from local directories as regular PDB files using [`read_pdb`](../api/biopandas.pdb#pandaspdbread_pdb): + +### 3 a) -- Loading a PDB structure from a local file + + +Alternatively, we can load PDB files from local directories as regular PDB files using [`read_pdb`](../api_modules/biopandas.pdb/PandasPdb.md#read_pdb): ```python @@ -29,13 +252,13 @@ ppdb.read_pdb('./data/3eiy.pdb') - + [File link: [3eiy.pdb](https://raw.githubusercontent.com/rasbt/biopandas/main/docs/tutorials/data/3eiy.pdb)] -#### 2 b) +### 3 b) -- Loading a PDB structure from a local gzipped PDB file Or, we can load them from gzip archives like so (note that the file must end with a '.gz' suffix in order to be recognized as a gzip file): @@ -47,7 +270,7 @@ ppdb.read_pdb('./data/3eiy.pdb.gz') - + @@ -81,9 +304,9 @@ print('\nRaw PDB file contents:\n\n%s\n...' % ppdb.pdb_text[:1000]) SOURCE 4 GENE: PPA, BURPS1710B_1237; SOURCE 5 EXPRESSION_SYSTEM ... + - -The most interesting / useful attribute is the [`PandasPdb.df`](../api/biopandas.pdb#pandaspdbdf) DataFrame dictionary though, which gives us access to the PDB files as pandas DataFrames. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like: +The most interesting / useful attribute is the [`PandasPdb.df`](../api_modules/biopandas.pdb/PandasPdb.md#df) DataFrame dictionary though, which gives us access to the PDB files as pandas DataFrames. Let's print the first 3 lines from the `ATOM` coordinate section to see how it looks like: ```python @@ -168,9 +391,7 @@ ppdb.df['ATOM'].head(3) But more on that in the next section. -#### 3) - -**Loading PDB files from a Python List** +### 4 -- Loading a PDB file from a Python list Since biopandas 0.3.0, PDB files can also be loaded into a PandasPdb object from a Python list: @@ -285,82 +506,38 @@ ppdb2.df['ATOM'].head() -## Looking at PDBs in DataFrames - -PDB files are parsed according to the [PDB file format description](http://www.rcsb.org/pdb/static.do?p=file_formats/pdb/index.html). More specifically, BioPandas reads the columns of the ATOM and HETATM sections as shown in the following excerpt from [http://deposit.rcsb.org/adit/docs/pdb_atom_format.html#ATOM](http://deposit.rcsb.org/adit/docs/pdb_atom_format.html#ATOM). - -| COLUMNS | DATA TYPE | CONTENTS | biopandas column name | -|---------|--------------|--------------------------------------------|-----------------------| -| 1 - 6 | Record name | "ATOM" | record_name | -| 7 - 11 | Integer | Atom serial number. | atom_number | -| 12 | | | blank_1 | -| 13 - 16 | Atom | Atom name. | atom_name | -| 17 | Character | Alternate location indicator. | alt_loc | -| 18 - 20 | Residue name | Residue name. | residue_name | -| 21 | | | blank_2 | -| 22 | Character | Chain identifier. | chain_id | -| 23 - 26 | Integer | Residue sequence number. | residue_number | -| 27 | AChar | Code for insertion of residues. | insertion | -| 28 - 30 | | | blank_3 | -| 31 - 38 | Real(8.3) | Orthogonal coordinates for X in Angstroms. | x_coord | -| 39 - 46 | Real(8.3) | Orthogonal coordinates for Y in Angstroms. | y_coord | -| 47 - 54 | Real(8.3) | Orthogonal coordinates for Z in Angstroms. | z_coord | -| 55 - 60 | Real(6.2) | Occupancy. | occupancy | -| 61 - 66 | Real(6.2) | Temperature factor (Default = 0.0). | bfactor | -| 67-72 | | | blank_4 | -| 73 - 76 | LString(4) | Segment identifier, left-justified. | segment_id | -| 77 - 78 | LString(2) | Element symbol, right-justified. | element_symbol | -| 79 - 80 | LString(2) | Charge on the atom. | charge | - -Below is an example of how this would look like in an actual PDB file: - - Example: - 1 2 3 4 5 6 7 8 - 12345678901234567890123456789012345678901234567890123456789012345678901234567890 - ATOM 145 N VAL A 25 32.433 16.336 57.540 1.00 11.92 A1 N - ATOM 146 CA VAL A 25 31.132 16.439 58.160 1.00 11.85 A1 C - ATOM 147 C VAL A 25 30.447 15.105 58.363 1.00 12.34 A1 C - ATOM 148 O VAL A 25 29.520 15.059 59.174 1.00 15.65 A1 O - ATOM 149 CB AVAL A 25 30.385 17.437 57.230 0.28 13.88 A1 C - ATOM 150 CB BVAL A 25 30.166 17.399 57.373 0.72 15.41 A1 C - ATOM 151 CG1AVAL A 25 28.870 17.401 57.336 0.28 12.64 A1 C - ATOM 152 CG1BVAL A 25 30.805 18.788 57.449 0.72 15.11 A1 C - ATOM 153 CG2AVAL A 25 30.835 18.826 57.661 0.28 13.58 A1 C - ATOM 154 CG2BVAL A 25 29.909 16.996 55.922 0.72 13.25 A1 C +### 5 -- Obtaining a PDB file from a mmCIF structure -After loading a PDB file from rcsb.org or our local drive, the [`PandasPdb.df`](../api/biopandas.pdb/#pandaspdbdf) attribute should contain the following 4 DataFrame objects: +Since v0.5.0, it is now also possible to obtain a `PandasPdb` object from a mmCIF file, using `PandasMmcift`'s `PandasMmcif.get_pandas_pdb()`: ```python -from biopandas.pdb import PandasPdb -ppdb = PandasPdb() -ppdb.read_pdb('./data/3eiy.pdb') -ppdb.df.keys() -``` - - - - - dict_keys(['ATOM', 'HETATM', 'ANISOU', 'OTHERS']) - - - -[File link: [3eiy.pdb](https://raw.githubusercontent.com/rasbt/biopandas/main/docs/tutorials/data/3eiy.pdb)] - -- 'ATOM': contains the entries from the ATOM coordinate section -- 'HETATM': ... entries from the "HETATM" coordinate section -- 'ANISOU': ... entries from the "ANISOU" coordinate section -- 'OTHERS': Everything else that is *not* a 'ATOM', 'HETATM', or 'ANISOU' entry +from biopandas.mmcif import PandasMmcif -![](./img/df_dict.jpg) - -The columns of the 'HETATM' DataFrame are indentical to the 'ATOM' DataFrame that we've seen earlier: +mmcif = PandasMmcif().fetch_mmcif("3EIY") +pdb = mmcif.convert_to_pandas_pdb() -```python -ppdb.df['HETATM'].head(2) +print("Type:", type(pdb)) +pdb.df["ATOM"].head() ``` + 0 A + 1 A + 2 A + 3 A + 4 A + .. + 1325 A + 1326 A + 1327 A + 1328 A + 1329 A + Name: chain_id, Length: 1330, dtype: category + Categories (1, object): ['A'] + Type: + + @@ -396,10 +573,186 @@ ppdb.df['HETATM'].head(2) 0 - HETATM - 1332 + ATOM + 1 - K + N + ... + + N + NaN + 0 + + + 1 + ATOM + 2 + + CA + ... + + C + NaN + 1 + + + 2 + ATOM + 3 + + C + ... + + C + NaN + 2 + + + 3 + ATOM + 4 + + O + ... + + O + NaN + 3 + + + 4 + ATOM + 5 + + CB + ... + + C + NaN + 4 + + + +

5 rows × 21 columns

+ + + + +## Looking at PDBs in DataFrames + +PDB files are parsed according to the [PDB file format description](http://www.rcsb.org/pdb/static.do?p=file_formats/pdb/index.html). More specifically, BioPandas reads the columns of the ATOM and HETATM sections as shown in the following excerpt from [http://deposit.rcsb.org/adit/docs/pdb_atom_format.html#ATOM](http://deposit.rcsb.org/adit/docs/pdb_atom_format.html#ATOM). + +| COLUMNS | DATA TYPE | CONTENTS | biopandas column name | +|---------|--------------|--------------------------------------------|-----------------------| +| 1 - 6 | Record name | "ATOM" | record_name | +| 7 - 11 | Integer | Atom serial number. | atom_number | +| 12 | | | blank_1 | +| 13 - 16 | Atom | Atom name. | atom_name | +| 17 | Character | Alternate location indicator. | alt_loc | +| 18 - 20 | Residue name | Residue name. | residue_name | +| 21 | | | blank_2 | +| 22 | Character | Chain identifier. | chain_id | +| 23 - 26 | Integer | Residue sequence number. | residue_number | +| 27 | AChar | Code for insertion of residues. | insertion | +| 28 - 30 | | | blank_3 | +| 31 - 38 | Real(8.3) | Orthogonal coordinates for X in Angstroms. | x_coord | +| 39 - 46 | Real(8.3) | Orthogonal coordinates for Y in Angstroms. | y_coord | +| 47 - 54 | Real(8.3) | Orthogonal coordinates for Z in Angstroms. | z_coord | +| 55 - 60 | Real(6.2) | Occupancy. | occupancy | +| 61 - 66 | Real(6.2) | Temperature factor (Default = 0.0). | bfactor | +| 67-72 | | | blank_4 | +| 73 - 76 | LString(4) | Segment identifier, left-justified. | segment_id | +| 77 - 78 | LString(2) | Element symbol, right-justified. | element_symbol | +| 79 - 80 | LString(2) | Charge on the atom. | charge | + +Below is an example of how this would look like in an actual PDB file: + + Example: + 1 2 3 4 5 6 7 8 + 12345678901234567890123456789012345678901234567890123456789012345678901234567890 + ATOM 145 N VAL A 25 32.433 16.336 57.540 1.00 11.92 A1 N + ATOM 146 CA VAL A 25 31.132 16.439 58.160 1.00 11.85 A1 C + ATOM 147 C VAL A 25 30.447 15.105 58.363 1.00 12.34 A1 C + ATOM 148 O VAL A 25 29.520 15.059 59.174 1.00 15.65 A1 O + ATOM 149 CB AVAL A 25 30.385 17.437 57.230 0.28 13.88 A1 C + ATOM 150 CB BVAL A 25 30.166 17.399 57.373 0.72 15.41 A1 C + ATOM 151 CG1AVAL A 25 28.870 17.401 57.336 0.28 12.64 A1 C + ATOM 152 CG1BVAL A 25 30.805 18.788 57.449 0.72 15.11 A1 C + ATOM 153 CG2AVAL A 25 30.835 18.826 57.661 0.28 13.58 A1 C + ATOM 154 CG2BVAL A 25 29.909 16.996 55.922 0.72 13.25 A1 C + +After loading a PDB file from rcsb.org or our local drive, the [`PandasPdb.df`](../api_modules/biopandas.pdb/PandasPdb.md#df) attribute should contain the following 4 DataFrame objects: + + +```python +from biopandas.pdb import PandasPdb +ppdb = PandasPdb() +ppdb.read_pdb('./data/3eiy.pdb') +ppdb.df.keys() +``` + + + + + dict_keys(['ATOM', 'HETATM', 'ANISOU', 'OTHERS']) + + + +[File link: [3eiy.pdb](https://raw.githubusercontent.com/rasbt/biopandas/main/docs/tutorials/data/3eiy.pdb)] + +- 'ATOM': contains the entries from the ATOM coordinate section +- 'HETATM': ... entries from the "HETATM" coordinate section +- 'ANISOU': ... entries from the "ANISOU" coordinate section +- 'OTHERS': Everything else that is *not* a 'ATOM', 'HETATM', or 'ANISOU' entry + +![](./img/df_dict.jpg) + +The columns of the 'HETATM' DataFrame are indentical to the 'ATOM' DataFrame that we've seen earlier: + + +```python +ppdb.df['HETATM'].head(2) +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + @@ -907,297 +1260,1262 @@ ppdb.df['ATOM'][ppdb.df['ATOM']['atom_name'] == 'C'].head() - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
record_nameatom_numberblank_1atom_name...segment_idelement_symbolchargeline_idx
0HETATM1332K ... K
2ATOM32ATOM3C...CNaN611
8ATOM9C...CNaN617
19ATOM20C...CNaN628
25ATOM26C...CNaN634
33ATOM34C...CNaN642
+

5 rows × 21 columns

+
+ + + +It's also easy to strip our coordinate section from hydrogen atoms if there are any ... + + +```python +ppdb.df['ATOM'][ppdb.df['ATOM']['element_symbol'] != 'H'].head() +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
record_nameatom_numberblank_1atom_name...segment_idelement_symbolchargeline_idx
0ATOM1N...NNaN609
1ATOM2CA...CNaN610
2ATOM3C...CNaN611
3ATOM4O...ONaN612
4ATOM5CB...CNaN613
+

5 rows × 21 columns

+
+ + + +Or, let's compute the average temperature factor of our protein main chain: + + +```python +mainchain = ppdb.df['ATOM'][(ppdb.df['ATOM']['atom_name'] == 'C') | + (ppdb.df['ATOM']['atom_name'] == 'O') | + (ppdb.df['ATOM']['atom_name'] == 'N') | + (ppdb.df['ATOM']['atom_name'] == 'CA')] + +bfact_mc_avg = mainchain['b_factor'].mean() +print('Average B-Factor [Main Chain]: %.2f' % bfact_mc_avg) +``` + + Average B-Factor [Main Chain]: 28.83 + + +**Loading PDB files from a Python List** + +Since biopandas 0.3.0, PDB files can also be loaded into a PandasPdb object from a Python list: + + +```python +with open('./data/3eiy.pdb', 'r') as f: + three_eiy = f.readlines() + +ppdb2 = PandasPdb() +ppdb2.read_pdb_from_list(three_eiy) + +ppdb2.df['ATOM'].head() +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
record_nameatom_numberblank_1atom_name...segment_idelement_symbolchargeline_idx
0ATOM1N...NNaN609
1ATOM2CA...CNaN610
2ATOM3C...CNaN611
3ATOM4O...ONaN612
4ATOM5CB...CNaN613
+

5 rows × 21 columns

+
+ + + +### Working with PDBs Containing Multiple Models + +(*New in version 0.4.0*) + +Some PDB files, particularly those containing NMR structures, provide an ensemble of models. There are various ways to extract these. + +In these examples we will work with [2JYF](https://www.rcsb.org/structure/2JYF): an RNA structure containing 10 models of the same underlying RNA structure. + +To start, we con obtain a DataFrame denoting the lines of the PDB files corresponding to each model. + + +```python +from biopandas.pdb import PandasPdb + +ppdb = PandasPdb().read_pdb('./data/2jyf.pdb') +ppdb.get_model_start_end() +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
record_namemodel_idxstart_idxend_idx
129MODEL11292896
133MODEL228975664
137MODEL356658432
141MODEL4843311200
145MODEL51120113968
149MODEL61396916736
153MODEL71673719504
157MODEL81950522272
161MODEL92227325040
165MODEL102504127808
+
+ + + +**Assigning model IDs to the PDB DataFrames** + +For ease of use, the `label_models()` method adds an additional column, `"model_id"` to the dataframes contained within the `PandasPdb` object. + + +```python +from biopandas.pdb import PandasPdb +ppdb = PandasPdb().read_pdb('./data/2jyf.pdb') + +ppdb.label_models() +ppdb.df["ATOM"]["model_id"] +``` + + + + + 0 1 + 1 1 + 2 1 + 3 1 + 4 1 + .. + 27635 10 + 27636 10 + 27637 10 + 27638 10 + 27639 10 + Name: model_id, Length: 27640, dtype: int64 + + + +**Subsetting `PandasPdb` objects to a given model** + +We can obtain new `PandasPdb` objects containing only a given model using the `get_model()` method + + +```python +from biopandas.pdb import PandasPdb +ppdb = PandasPdb().read_pdb('./data/2jyf.pdb') + +model_4 = ppdb.get_model(model_index=4) +model_4.df["ATOM"] +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
record_nameatom_numberblank_1atom_name...element_symbolchargeline_idxmodel_id
8292ATOM1O5'...ONaN84344
8293ATOM2C5'...CNaN84354
8294ATOM3C4'...CNaN84364
8295ATOM4O4'...ONaN84374
8296ATOM5C3'...CNaN84384
..............................
11051ATOM2761HO2'...HNaN111944
11052ATOM2762H1'...HNaN111954
11053ATOM2763H3...HNaN111964
11054ATOM2764H5...HNaN111974
11055ATOM2765H6...HNaN111984
+

2764 rows × 22 columns

+
+ + + +**Subsetting `PandasPdb` objects to a list of given models** + +We can obtain new `PandasPdb` objects containing only a given models using the `get_models()` method + + +```python +from biopandas.pdb import PandasPdb +ppdb = PandasPdb().read_pdb('./data/2jyf.pdb') + +model_ensemble = ppdb.get_models(model_indices=[2, 4, 6, 8]) +model_ensemble.df["ATOM"] +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
record_nameatom_numberblank_1atom_name...element_symbolchargeline_idxmodel_id
2764ATOM1O5'...ONaN28982
2765ATOM2C5'...CNaN28992
2766ATOM3C4'...CNaN29002
2767ATOM4O4'...ONaN29012
2768ATOM5C3'...CNaN29022
..............................
22107ATOM2761HO2'...HNaN222668
22108ATOM2762H1'...HNaN222678
22109ATOM2763H3...HNaN222688
22110ATOM2764H5...HNaN222698
22111ATOM2765H6...HNaN222708
+

11056 rows × 22 columns

+
+ + + +## Plotting + +Since we are using pandas under the hood, which in turns uses matplotlib under the hood, we can produce quick summary plots of our PDB structures relatively conveniently: + + +```python +from biopandas.pdb import PandasPdb +ppdb = PandasPdb().read_pdb('./data/3eiy.pdb.gz') +``` + +[File link: [3eiy.pdb.gz](https://github.com/rasbt/biopandas/blob/main/docs/tutorials/data/3eiy.pdb.gz?raw=true)] + + +```python +%matplotlib inline +import matplotlib.pyplot as plt +from matplotlib import style +style.use('ggplot') +``` + + +```python +ppdb.df['ATOM']['b_factor'].plot(kind='hist') +plt.title('Distribution of B-Factors') +plt.xlabel('B-factor') +plt.ylabel('count') +plt.show() +``` + + + +![png](Working_with_PDB_Structures_in_DataFrames_files/Working_with_PDB_Structures_in_DataFrames_89_0.png) + + + + +```python +ppdb.df['ATOM']['b_factor'].plot(kind='line') +plt.title('B-Factors Along the Amino Acid Chain') +plt.xlabel('Residue Number') +plt.ylabel('B-factor in $A^2$') +plt.show() +``` + + + +![png](Working_with_PDB_Structures_in_DataFrames_files/Working_with_PDB_Structures_in_DataFrames_90_0.png) + + + + +```python +ppdb.df['ATOM']['element_symbol'].value_counts().plot(kind='bar') +plt.title('Distribution of Atom Types') +plt.xlabel('elements') +plt.ylabel('count') +plt.show() +``` + + + +![png](Working_with_PDB_Structures_in_DataFrames_files/Working_with_PDB_Structures_in_DataFrames_91_0.png) + + + +## Computing the Root Mean Square Deviation + +BioPandas also comes with certain convenience functions, for example, ... + +The Root-mean-square deviation (RMSD) is simply a measure of the average distance between atoms of 2 protein or ligand structures. This calculation of the Cartesian error follows the equation: + +$$ +RMSD(a, b) = \sqrt{\frac{1}{n} \sum^{n}_{i=1} \big((a_{ix})^2 + (a_{iy})^2 + (a_{iz})^2 \big)} += \sqrt{\frac{1}{n} \sum^{n}_{i=1} || a_i + b_i||_2^2} +$$ + +So, assuming that the we have the following 2 conformations of a ligand molecule + +![](./img/ligand_rmsd.png) + +we can compute the RMSD as follows: + + +```python +from biopandas.pdb import PandasPdb + +l_1 = PandasPdb().read_pdb('./data/lig_conf_1.pdb') +l_2 = PandasPdb().read_pdb('./data/lig_conf_2.pdb') +r = PandasPdb.rmsd(l_1.df['HETATM'], l_2.df['HETATM'], + s=None) # all atoms, including hydrogens +print('RMSD: %.4f Angstrom' % r) +``` + + RMSD: 2.6444 Angstrom + + + +```python +l_1.df['HETATM'] +``` + + + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + - + - + - - - + + + - + - + - - - + + + - + - + - - - + + + - + - + - - - + + + - + - + - + - -
record_nameatom_numberblank_1atom_name...segment_idelement_symbolchargeline_idx
0HETATM1C1...CNaN0
1HETATM2O1...ONaN1
2HETATM3C2...CNaN2
3HETATM4O2...ONaN3
4HETATM5C3...CNaN4
5HETATM6O3...ONaN5
6HETATM7C4...CNaN6
7HETATM8O4...ONaN7
8HETATM9C5...CNaN8
9HETATM10O5...ONaN9
10HETATM11C6...CNaN10
11HETATM12O6...ONaN11
12HETATM13 CC7 ... C NaN61112
8ATOM913HETATM14 CC8 ... C NaN61713
19ATOM2014HETATM15 CC9 ... C NaN62814
25ATOM2615HETATM16 CC10 ... C NaN63415
33ATOM3416HETATM17 CH1 ... CH NaN64216
-

5 rows × 21 columns

-
- - - -It's also easy to strip our coordinate section from hydrogen atoms if there are any ... - - -```python -ppdb.df['ATOM'][ppdb.df['ATOM']['element_symbol'] != 'H'].head() -``` - - - - -
- - - - - - - - - - - - - - + + + + + + + + + + + - - - - - + + + - + - + - + - - - + + + - + - + - + - - - + + + - + - + - + - - - + + + - + - + - + - - - + + + - + - + - + + + + + + + + + + + + +
record_nameatom_numberblank_1atom_name...segment_idelement_symbolchargeline_idx
17HETATM18H2...HNaN17
0ATOM118HETATM19 NH3 ... NH NaN60918
1ATOM219HETATM20 CAH4 ... CH NaN61019
2ATOM320HETATM21 CH5 ... CH NaN61120
3ATOM421HETATM22 OH6 ... OH NaN61221
4ATOM522HETATM23 CBH7 ... CH NaN61322
23HETATM24H8...HNaN23
-

5 rows × 21 columns

+

24 rows × 21 columns

-Or, let's compute the average temperature factor of our protein main chain: - - -```python -mainchain = ppdb.df['ATOM'][(ppdb.df['ATOM']['atom_name'] == 'C') | - (ppdb.df['ATOM']['atom_name'] == 'O') | - (ppdb.df['ATOM']['atom_name'] == 'N') | - (ppdb.df['ATOM']['atom_name'] == 'CA')] - -bfact_mc_avg = mainchain['b_factor'].mean() -print('Average B-Factor [Main Chain]: %.2f' % bfact_mc_avg) -``` - - Average B-Factor [Main Chain]: 28.83 - - -## Plotting - -Since we are using pandas under the hood, which in turns uses matplotlib under the hood, we can produce quick summary plots of our PDB structures relatively conveniently: - - -```python -from biopandas.pdb import PandasPdb -ppdb = PandasPdb().read_pdb('./data/3eiy.pdb.gz') -``` - -[File link: [3eiy.pdb.gz](https://github.com/rasbt/biopandas/blob/main/docs/tutorials/data/3eiy.pdb.gz?raw=true)] - - -```python -%matplotlib inline -import matplotlib.pyplot as plt -from matplotlib import style -style.use('ggplot') -``` - - -```python -ppdb.df['ATOM']['b_factor'].plot(kind='hist') -plt.title('Distribution of B-Factors') -plt.xlabel('B-factor') -plt.ylabel('count') -plt.show() -``` - - - -![png](Working_with_PDB_Structures_in_DataFrames_files/Working_with_PDB_Structures_in_DataFrames_71_0.png) - - - - -```python -ppdb.df['ATOM']['b_factor'].plot(kind='line') -plt.title('B-Factors Along the Amino Acid Chain') -plt.xlabel('Residue Number') -plt.ylabel('B-factor in $A^2$') -plt.show() -``` - - - -![png](Working_with_PDB_Structures_in_DataFrames_files/Working_with_PDB_Structures_in_DataFrames_72_0.png) - - - - -```python -ppdb.df['ATOM']['element_symbol'].value_counts().plot(kind='bar') -plt.title('Distribution of Atom Types') -plt.xlabel('elements') -plt.ylabel('count') -plt.show() -``` - - - -![png](Working_with_PDB_Structures_in_DataFrames_files/Working_with_PDB_Structures_in_DataFrames_73_0.png) - - - -## Computing the Root Mean Square Deviation - -BioPandas also comes with certain convenience functions, for example, ... - -The Root-mean-square deviation (RMSD) is simply a measure of the average distance between atoms of 2 protein or ligand structures. This calculation of the Cartesian error follows the equation: - -$$ -RMSD(a, b) = \sqrt{\frac{1}{n} \sum^{n}_{i=1} \big((a_{ix})^2 + (a_{iy})^2 + (a_{iz})^2 \big)} -= \sqrt{\frac{1}{n} \sum^{n}_{i=1} || a_i + b_i||_2^2} -$$ - -So, assuming that the we have the following 2 conformations of a ligand molecule - -![](./img/ligand_rmsd.png) - -we can compute the RMSD as follows: - - -```python -from biopandas.pdb import PandasPdb - -l_1 = PandasPdb().read_pdb('./data/lig_conf_1.pdb') -l_2 = PandasPdb().read_pdb('./data/lig_conf_2.pdb') -r = PandasPdb.rmsd(l_1.df['HETATM'], l_2.df['HETATM'], - s=None) # all atoms, including hydrogens -print('RMSD: %.4f Angstrom' % r) -``` - - RMSD: 2.6444 Angstrom - - - /Users/sebastian/Desktop/biopandas/biopandas/pdb/pandas_pdb.py:403: UserWarning: No ATOM entries have been loaded. Is the input file/text in the pdb format? - warnings.warn('No ATOM entries have been loaded. ' - /Users/sebastian/Desktop/biopandas/biopandas/pdb/pandas_pdb.py:403: UserWarning: No ATOM entries have been loaded. Is the input file/text in the pdb format? - warnings.warn('No ATOM entries have been loaded. ' - - [File links: [lig_conf_1.pdb](https://raw.githubusercontent.com/rasbt/biopandas/master/docs/sources/tutorials/data/lig_conf_1.pdb), [lig_conf_2.pdb](https://raw.githubusercontent.com/rasbt/biopandas/master/docs/sources/tutorials/data/lig_conf_2.pdb)] @@ -1208,7 +2526,7 @@ print('RMSD: %.4f Angstrom' % r) ``` RMSD: 1.7249 Angstrom - + ```python @@ -1218,7 +2536,7 @@ print('RMSD: %.4f Angstrom' % r) ``` RMSD: 1.9959 Angstrom - + Similarly, we can compute the RMSD between 2 related protein structures: @@ -1235,7 +2553,7 @@ print('RMSD: %.4f Angstrom' % r) ``` RMSD: 0.7377 Angstrom - + Or the RMSD between the main chains only: @@ -1248,7 +2566,7 @@ print('RMSD: %.4f Angstrom' % r) ``` RMSD: 0.4781 Angstrom - +
@@ -1510,7 +2828,7 @@ for chain_id in sequence['chain_id'].unique(): Chain ID: B SVSSVPTKLEVVAATPTSLLISWDAPAVTVVYYLITYGETGSPWPGGQAFEVPGSKSTATISGLKPGVDYTITVYAHRSSYGYSENPISINYRT - + ## Wrapping it up - Saving PDB structures @@ -1527,7 +2845,7 @@ ppdb.df['ATOM'] = ppdb.df['ATOM'][ppdb.df['ATOM']['element_symbol'] != 'H'] [File link: [3eiy.pdb.gz](https://github.com/rasbt/biopandas/blob/main/docs/tutorials/data/3eiy.pdb.gz?raw=true)] -We can save the file using the [`PandasPdb.to_pdb`](../api/biopandas.pdb#pandaspdbto_pdb) method: +We can save the file using the [`PandasPdb.to_pdb`](../api_modules/biopandas.pdb/PandasPdb.md#to_pdb) method: ```python @@ -1550,8 +2868,3 @@ ppdb.to_pdb(path='./data/3eiy_stripped.pdb.gz', ``` [File link: [3eiy_stripped.pdb.gz](https://github.com/rasbt/biopandas/blob/main/docs/tutorials/data/3eiy_stripped.pdb.gz?raw=true)] - - -```python - -``` diff --git a/docs/tutorials/Working_with_Structure_Collections.ipynb b/docs/tutorials/Working_with_Structure_Collections.ipynb new file mode 100644 index 0000000..f136a62 --- /dev/null +++ b/docs/tutorials/Working_with_Structure_Collections.ipynb @@ -0,0 +1,504 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "35cdc548a6cf5fb9", + "metadata": { + "collapsed": false + }, + "source": [ + "BioPandas\n", + "\n", + "Author: Sebastian Raschka \n", + "License: BSD 3 clause \n", + "Project Website: http://rasbt.github.io/biopandas/ \n", + "Code Repository: https://github.com/rasbt/biopandas " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "ba0b97166f7dcd80", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:24.805838200Z", + "start_time": "2024-05-06T11:36:24.308142300Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Last updated: 2024-05-06\n", + "\n", + "pandas : 2.2.1\n", + "biopandas: 0.5.1.dev0\n" + ] + } + ], + "source": [ + "%load_ext watermark\n", + "%watermark -d -u -p pandas,biopandas" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "3632a9aa417eef8e", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:24.810439800Z", + "start_time": "2024-05-06T11:36:24.809325700Z" + } + }, + "outputs": [], + "source": [ + "import pandas as pd\n", + "pd.set_option('display.width', 600)\n", + "pd.set_option('display.max_columns', 8)" + ] + }, + { + "cell_type": "markdown", + "id": "821e94f58a7a3756", + "metadata": { + "collapsed": false + }, + "source": [ + "# Working with Structure Collections" + ] + }, + { + "cell_type": "markdown", + "id": "edd4b3b844f4f7a", + "metadata": { + "collapsed": false + }, + "source": [ + "## Loading files\n", + "The `PandasPdbStack` class is a wrapper around the `PandasPdb` class that allows for loading and handling of multiple structures at once.\n", + "The stack can currently handle PDB and mmCIF file formats. Structures from files, PDB and UniProt can be loaded with the same command, at the same time. " + ] + }, + { + "cell_type": "markdown", + "id": "56acdce075cc50ae", + "metadata": { + "collapsed": false + }, + "source": [ + "### 1 -- Loading files from file or database" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "157f2fa2d285de2", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:27.371301900Z", + "start_time": "2024-05-06T11:36:24.813055900Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": "dict_keys(['1l2y', '1ycr', 'P99999', '3eiy'])" + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "ppdb_stack = PandasPdbStack()\n", + "ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz'])\n", + "\n", + "# Check the content\n", + "ppdb_stack.pdbs.keys()" + ] + }, + { + "cell_type": "markdown", + "id": "e1d7c7b48ce85594", + "metadata": { + "collapsed": false + }, + "source": [ + "If needed, further structures can be added to the stack with the `add_pdbs` or `add_pdb` method." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "c60a66fe0cd35046", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:27.400715200Z", + "start_time": "2024-05-06T11:36:27.373106100Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": "dict_keys(['1l2y', '1ycr', 'P99999', '3eiy', '1YCR'])" + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# By specifying a different key, a structure can also be added twice to the stack.\n", + "ppdb_stack.add_pdb('data/1ycr.pdb', '1YCR')\n", + "\n", + "# Check the content\n", + "ppdb_stack.pdbs.keys()" + ] + }, + { + "cell_type": "markdown", + "id": "42453aba5efd76f4", + "metadata": { + "collapsed": false + }, + "source": [ + "### 2 -- Loading files from list of lines\n", + "\n", + "Loading stuctures from list of lines can be from a dictionary where the keys will be used to refer to the structure.\n", + "Alternatively, it can also be done using the `add_pdb` method done one-by with specifying a key." + ] + }, + { + "cell_type": "markdown", + "id": "911c85127a6be043", + "metadata": { + "collapsed": false + }, + "source": [] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "9277b28c8841369e", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:27.694216800Z", + "start_time": "2024-05-06T11:36:27.397556300Z" + } + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "D:\\work\\huji\\biopandas\\biopandas\\pdb\\pandas_pdb.py:545: UserWarning: No ATOM/HETATM entries have been loaded. Is the input file/text in the pdb format?\n", + " warnings.warn(\n", + "D:\\work\\huji\\biopandas\\biopandas\\pdb\\pandas_pdb.py:545: UserWarning: No ATOM/HETATM entries have been loaded. Is the input file/text in the pdb format?\n", + " warnings.warn(\n", + "D:\\work\\huji\\biopandas\\biopandas\\pdb\\pandas_pdb.py:545: UserWarning: No ATOM/HETATM entries have been loaded. Is the input file/text in the pdb format?\n", + " warnings.warn(\n" + ] + }, + { + "data": { + "text/plain": "dict_keys(['3EIY', '1YCR', '2D7T'])" + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "ppdb_stack = PandasPdbStack()\n", + "\n", + "with open('./data/3eiy.pdb', 'r') as f:\n", + " three_eiy = f.read()\n", + "\n", + "with open('./data/1ycr.pdb', 'r') as f:\n", + " one_ycr = f.read()\n", + " \n", + "with open('./data/2d7t.pdb', 'r') as f:\n", + " two_d7t = f.read()\n", + "\n", + "lines_input = {'3EIY': three_eiy, '1YCR': one_ycr} \n", + "ppdb_stack.add_pdbs(lines_input)\n", + "\n", + "ppdb_stack.add_pdb(two_d7t, '2D7T')\n", + "\n", + "# Check the content\n", + "ppdb_stack.pdbs.keys()" + ] + }, + { + "cell_type": "markdown", + "id": "1dca101d4390d6e1", + "metadata": { + "collapsed": false + }, + "source": [ + "## Applying functions to all members of the collection\n", + "\n", + "Two apply methods are available to apply a function to all members of the collection. The function can do manipulation on the members (`apply_filter`) or calculation on the members (`apply_calculation`). apply_filter always returns a new PandasPdbStack object, while apply_calculation returns a dictionary with the results for each structure. " + ] + }, + { + "cell_type": "markdown", + "id": "97e7cb27a448cd7f", + "metadata": { + "collapsed": false + }, + "source": [ + "### 1 -- apply_filter\n", + "\n", + "Mandatory arguments for functions to be applied with this are the key (name of the structure, as string) and the PandasPdb object. Optional arguments can be passed as a dictionary.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "ad373480104f8429", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:30.294380700Z", + "start_time": "2024-05-06T11:36:27.696668800Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": "dict_keys(['1l2y', '1ycr', 'P99999', '3eiy'])" + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "ppdb_stack = PandasPdbStack()\n", + "ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz'])\n", + "\n", + "def filter_by_chain(key, pdb, chain):\n", + " # Example function for applying filtering\n", + " pdb.df['ATOM'] = pdb.df['ATOM'].query('chain_id==@chain')\n", + " return pdb\n", + "\n", + "\n", + "ppdb_stack_filtered = ppdb_stack.apply_filter(filter_by_chain, chain='H')\n", + "ppdb_stack_filtered.pdbs.keys()" + ] + }, + { + "cell_type": "markdown", + "id": "a46f2e7b2a32b178", + "metadata": { + "collapsed": false + }, + "source": [ + "If a filtering would return an empty structure, the keep_nulls argument can be set to True to keep the structure in the collection or False to remove it. By default, keep_nulls is set to True." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "135532f3bd5dda6b", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:30.356094200Z", + "start_time": "2024-05-06T11:36:30.296721800Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": "dict_keys(['1ycr'])" + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ppdb_stack_filtered_no_null = ppdb_stack.apply_filter(filter_by_chain, chain='B', keep_null=False)\n", + "ppdb_stack_filtered_no_null.pdbs.keys()" + ] + }, + { + "cell_type": "markdown", + "id": "879a0acf4cdafe6f", + "metadata": { + "collapsed": false + }, + "source": [ + "In case, different structures are filtered for different attributes, a dictionary defining the attributes can be passed to the apply_filter method." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "bbde2fb47544d649", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:33.716048600Z", + "start_time": "2024-05-06T11:36:30.330387600Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": "dict_keys(['1ycr', '3eiy'])" + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "ppdb_stack = PandasPdbStack()\n", + "ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz'])\n", + "\n", + "def filter_by_chains(key, pdb, chains):\n", + " # Example function for applying filtering\n", + " chain = chains[key]\n", + " pdb.df['ATOM'] = pdb.df['ATOM'].query('chain_id==@chain')\n", + " return pdb\n", + "\n", + "args = {'chains': {'1ycr': 'A', '1l2y': 'H', '3eiy': 'A', 'P99999': 'B'}}\n", + "filtered_stack = ppdb_stack.apply_filter(filter_by_chains, keep_null=False, **args)\n", + "\n", + "# Check content\n", + "filtered_stack.pdbs.keys()" + ] + }, + { + "cell_type": "markdown", + "id": "34cab0ebc1127c83", + "metadata": { + "collapsed": false + }, + "source": [ + "### 2 -- apply_calculation\n", + "\n", + "The `apply_calculation` method is used to apply a function that calculates an output(s) for each structure in the collection." + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "73275e7765f9a4a0", + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:36.535349400Z", + "start_time": "2024-05-06T11:36:33.718057100Z" + } + }, + "outputs": [ + { + "data": { + "text/plain": "{'1l2y': {'A': 760},\n '1ycr': {'A': 85, 'B': 13},\n 'P99999': {'A': 105},\n '3eiy': {'A': 174}}" + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "ppdb_stack = PandasPdbStack()\n", + "ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz'])\n", + "\n", + "def calculate_chain_lengths(key, pdb):\n", + " # Assuming `pdb` is a PandasPdb object\n", + " lengths = {}\n", + " for ch in pdb.df['ATOM']['chain_id'].unique():\n", + " ch_len = len(pdb.df['ATOM'].query('chain_id==@ch and atom_name==\"CA\"'))\n", + " lengths[ch] = ch_len\n", + " return lengths\n", + "\n", + "chain_lengths = ppdb_stack.apply_calculation(calculate_chain_lengths)\n", + "chain_lengths" + ] + }, + { + "cell_type": "markdown", + "source": [ + "## Saving files\n", + "\n", + "Using stack, it is also possible to write out the structure files in PDB format into an output directory. The directory will be created if does not exist.\n" + ], + "metadata": { + "collapsed": false + }, + "id": "6310b92e81407350" + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "['data/stack_output\\\\1l2y.pdb',\n 'data/stack_output\\\\1ycr.pdb',\n 'data/stack_output\\\\3eiy.pdb',\n 'data/stack_output\\\\P99999.pdb']" + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biopandas.stack import PandasPdbStack\n", + "import glob\n", + "\n", + "ppdb_stack = PandasPdbStack()\n", + "ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz'])\n", + "\n", + "ppdb_stack.write_entries('data/stack_output')\n", + "\n", + "# Check the presence of the output files\n", + "glob.glob('data/stack_output/*')" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-05-06T11:36:39.448079100Z", + "start_time": "2024-05-06T11:36:36.537748200Z" + } + }, + "id": "9f4a0bfc1181bd5", + "execution_count": 10 + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.9" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/tutorials/Working_with_Structure_Collections.md b/docs/tutorials/Working_with_Structure_Collections.md new file mode 100644 index 0000000..c4e8c5a --- /dev/null +++ b/docs/tutorials/Working_with_Structure_Collections.md @@ -0,0 +1,249 @@ +BioPandas + +Author: Sebastian Raschka +License: BSD 3 clause +Project Website: http://rasbt.github.io/biopandas/ +Code Repository: https://github.com/rasbt/biopandas + + +```python +%load_ext watermark +%watermark -d -u -p pandas,biopandas +``` + + Last updated: 2024-05-06 + + pandas : 2.2.1 + biopandas: 0.5.1.dev0 + + + +```python +import pandas as pd +pd.set_option('display.width', 600) +pd.set_option('display.max_columns', 8) +``` + +# Working with Structure Collections + +## Loading files +The `PandasPdbStack` class is a wrapper around the `PandasPdb` class that allows for loading and handling of multiple structures at once. +The stack can currently handle PDB and mmCIF file formats. Structures from files, PDB and UniProt can be loaded with the same command, at the same time. + +### 1 -- Loading files from file or database + + +```python +from biopandas.stack import PandasPdbStack +ppdb_stack = PandasPdbStack() +ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz']) + +# Check the content +ppdb_stack.pdbs.keys() +``` + + + + + dict_keys(['1l2y', '1ycr', 'P99999', '3eiy']) + + + +If needed, further structures can be added to the stack with the `add_pdbs` or `add_pdb` method. + + +```python +# By specifying a different key, a structure can also be added twice to the stack. +ppdb_stack.add_pdb('data/1ycr.pdb', '1YCR') + +# Check the content +ppdb_stack.pdbs.keys() +``` + + + + + dict_keys(['1l2y', '1ycr', 'P99999', '3eiy', '1YCR']) + + + +### 2 -- Loading files from list of lines + +Loading stuctures from list of lines can be from a dictionary where the keys will be used to refer to the structure. +Alternatively, it can also be done using the `add_pdb` method done one-by with specifying a key. + + + + +```python +from biopandas.stack import PandasPdbStack +ppdb_stack = PandasPdbStack() + +with open('./data/3eiy.pdb', 'r') as f: + three_eiy = f.read() + +with open('./data/1ycr.pdb', 'r') as f: + one_ycr = f.read() + +with open('./data/2d7t.pdb', 'r') as f: + two_d7t = f.read() + +lines_input = {'3EIY': three_eiy, '1YCR': one_ycr} +ppdb_stack.add_pdbs(lines_input) + +ppdb_stack.add_pdb(two_d7t, '2D7T') + +# Check the content +ppdb_stack.pdbs.keys() +``` + + D:\work\huji\biopandas\biopandas\pdb\pandas_pdb.py:545: UserWarning: No ATOM/HETATM entries have been loaded. Is the input file/text in the pdb format? + warnings.warn( + D:\work\huji\biopandas\biopandas\pdb\pandas_pdb.py:545: UserWarning: No ATOM/HETATM entries have been loaded. Is the input file/text in the pdb format? + warnings.warn( + D:\work\huji\biopandas\biopandas\pdb\pandas_pdb.py:545: UserWarning: No ATOM/HETATM entries have been loaded. Is the input file/text in the pdb format? + warnings.warn( + + + + + + dict_keys(['3EIY', '1YCR', '2D7T']) + + + +## Applying functions to all members of the collection + +Two apply methods are available to apply a function to all members of the collection. The function can do manipulation on the members (`apply_filter`) or calculation on the members (`apply_calculation`). apply_filter always returns a new PandasPdbStack object, while apply_calculation returns a dictionary with the results for each structure. + +### 1 -- apply_filter + +Mandatory arguments for functions to be applied with this are the key (name of the structure, as string) and the PandasPdb object. Optional arguments can be passed as a dictionary. + + + +```python +from biopandas.stack import PandasPdbStack +ppdb_stack = PandasPdbStack() +ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz']) + +def filter_by_chain(key, pdb, chain): + # Example function for applying filtering + pdb.df['ATOM'] = pdb.df['ATOM'].query('chain_id==@chain') + return pdb + + +ppdb_stack_filtered = ppdb_stack.apply_filter(filter_by_chain, chain='H') +ppdb_stack_filtered.pdbs.keys() +``` + + + + + dict_keys(['1l2y', '1ycr', 'P99999', '3eiy']) + + + +If a filtering would return an empty structure, the keep_nulls argument can be set to True to keep the structure in the collection or False to remove it. By default, keep_nulls is set to True. + + +```python +ppdb_stack_filtered_no_null = ppdb_stack.apply_filter(filter_by_chain, chain='B', keep_null=False) +ppdb_stack_filtered_no_null.pdbs.keys() +``` + + + + + dict_keys(['1ycr']) + + + +In case, different structures are filtered for different attributes, a dictionary defining the attributes can be passed to the apply_filter method. + + +```python +from biopandas.stack import PandasPdbStack +ppdb_stack = PandasPdbStack() +ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz']) + +def filter_by_chains(key, pdb, chains): + # Example function for applying filtering + chain = chains[key] + pdb.df['ATOM'] = pdb.df['ATOM'].query('chain_id==@chain') + return pdb + +args = {'chains': {'1ycr': 'A', '1l2y': 'H', '3eiy': 'A', 'P99999': 'B'}} +filtered_stack = ppdb_stack.apply_filter(filter_by_chains, keep_null=False, **args) + +# Check content +filtered_stack.pdbs.keys() +``` + + + + + dict_keys(['1ycr', '3eiy']) + + + +### 2 -- apply_calculation + +The `apply_calculation` method is used to apply a function that calculates an output(s) for each structure in the collection. + + +```python +from biopandas.stack import PandasPdbStack +ppdb_stack = PandasPdbStack() +ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz']) + +def calculate_chain_lengths(key, pdb): + # Assuming `pdb` is a PandasPdb object + lengths = {} + for ch in pdb.df['ATOM']['chain_id'].unique(): + ch_len = len(pdb.df['ATOM'].query('chain_id==@ch and atom_name=="CA"')) + lengths[ch] = ch_len + return lengths + +chain_lengths = ppdb_stack.apply_calculation(calculate_chain_lengths) +chain_lengths +``` + + + + + {'1l2y': {'A': 760}, + '1ycr': {'A': 85, 'B': 13}, + 'P99999': {'A': 105}, + '3eiy': {'A': 174}} + + + +## Saving files + +Using stack, it is also possible to write out the structure files in PDB format into an output directory. The directory will be created if does not exist. + + + +```python +from biopandas.stack import PandasPdbStack +import glob + +ppdb_stack = PandasPdbStack() +ppdb_stack.add_pdbs(['1l2y', 'data/1ycr.pdb', 'P99999', 'data/3eiy.cif.gz']) + +ppdb_stack.write_entries('data/stack_output') + +# Check the presence of the output files +glob.glob('data/stack_output/*') +``` + + + + + ['data/stack_output\\1l2y.pdb', + 'data/stack_output\\1ycr.pdb', + 'data/stack_output\\3eiy.pdb', + 'data/stack_output\\P99999.pdb'] + + diff --git a/docs/tutorials/Working_with_mmCIF_Structures_in_DataFrames.ipynb b/docs/tutorials/Working_with_mmCIF_Structures_in_DataFrames.ipynb index 9b99720..0ff8422 100644 --- a/docs/tutorials/Working_with_mmCIF_Structures_in_DataFrames.ipynb +++ b/docs/tutorials/Working_with_mmCIF_Structures_in_DataFrames.ipynb @@ -17,38 +17,48 @@ }, { "cell_type": "code", - "execution_count": 1, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:51.351028Z", + "start_time": "2025-11-05T14:30:50.892521Z" + } + }, + "source": [ + "%load_ext watermark\n", + "%watermark -d -u -p pandas,biopandas" + ], "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Last updated: 2022-05-12\n", + "Last updated: 2025-11-05\n", "\n", - "pandas : 1.4.0\n", - "biopandas: 0.4.0\n", + "pandas : 2.3.3\n", + "biopandas: 0.6.0.dev0\n", "\n" ] } ], - "source": [ - "%load_ext watermark\n", - "%watermark -d -u -p pandas,biopandas" - ] + "execution_count": 1 }, { "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [], + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:51.360747Z", + "start_time": "2025-11-05T14:30:51.357448Z" + } + }, "source": [ "import pandas as pd\n", "\n", "\n", "pd.set_option('display.width', 600)\n", "pd.set_option('display.max_columns', 8)" - ] + ], + "outputs": [], + "execution_count": 2 }, { "cell_type": "markdown", @@ -77,21 +87,26 @@ "source": [ "### 1 -- Loading an mmCIF file from the Protein Data Bank\n", "\n", - "MmCIF files can be directly fetched from The Protein Data Bank at [http://www.rcsb.org](http://www.rcsb.org) via its unique 4-letter after initializing a new [`PandasMmcif`](../api_subpackages/biopandas.mmcif) object and calling the `fetch_mmcif` method:" + "MmCIF files can be directly fetched from The Protein Data Bank at [http://www.rcsb.org](http://www.rcsb.org) via its unique 4-letter after initializing a new [`PandasMmcif`](../api_modules/biopandas.mmcif/PandasMMCIF.md#pandasmmcif) object and calling the `fetch_mmcif` method:" ] }, { "cell_type": "code", - "execution_count": 3, - "metadata": {}, - "outputs": [], + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:51.938782Z", + "start_time": "2025-11-05T14:30:51.379506Z" + } + }, "source": [ "from biopandas.mmcif import PandasMmcif\n", "\n", "# Initialize a new PandasMmcif object\n", "# and fetch the mmCIF file from rcsb.org\n", "pmmcif = PandasMmcif().fetch_mmcif('3eiy')" - ] + ], + "outputs": [], + "execution_count": 3 }, { "cell_type": "markdown", @@ -102,21 +117,26 @@ "\n", "(*New in version 0.4.0*)\n", "\n", - "PDB files can be directly fetched from The AlphaFold Structure Database at [https://alphafold.ebi.ac.uk/](https://alphafold.ebi.ac.uk/) via its unique [UniProt](https://www.uniprot.org/) Identifier after initializing a new [`PandasPdb`](../api/biopandas.pdb#pandaspdb) object and calling the [`fetch_af2`](../api/biopandas.pdb#pandaspdbfetch_pdb) method:" + "PDB files can be directly fetched from The AlphaFold Structure Database at [https://alphafold.ebi.ac.uk/](https://alphafold.ebi.ac.uk/) via its unique [UniProt](https://www.uniprot.org/) Identifier after initializing a new [`PandasPdb`](../api_modules/biopandas.pdb/PandasPdb.md#pandaspdb) object and calling the [`fetch_af2`](../api_modules/biopandas.pdb/PandasPdb.md#fetch_pdb) method:" ] }, { "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [], + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:53.059175Z", + "start_time": "2025-11-05T14:30:51.948356Z" + } + }, "source": [ "from biopandas.mmcif import PandasMmcif\n", "\n", "# Initialize a new PandasPdb object\n", "# and fetch the PDB file from alphafold.ebi.ac.uk\n", - "ppdb = PandasMmcif().fetch_mmcif(uniprot_id='Q5VSL9', source='alphafold2-v2')" - ] + "ppdb = PandasMmcif().fetch_mmcif(uniprot_id='Q5VSL9', source='alphafold2-v6')" + ], + "outputs": [], + "execution_count": 4 }, { "cell_type": "markdown", @@ -129,13 +149,20 @@ }, { "cell_type": "code", - "execution_count": 5, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:53.284857Z", + "start_time": "2025-11-05T14:30:53.146816Z" + } + }, + "source": [ + "pmmcif.read_mmcif('./data/3eiy.cif')" + ], "outputs": [ { "data": { "text/plain": [ - "" + "" ] }, "execution_count": 5, @@ -143,9 +170,7 @@ "output_type": "execute_result" } ], - "source": [ - "pmmcif.read_mmcif('./data/3eiy.cif')" - ] + "execution_count": 5 }, { "cell_type": "markdown", @@ -165,13 +190,20 @@ }, { "cell_type": "code", - "execution_count": 6, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:53.417986Z", + "start_time": "2025-11-05T14:30:53.291367Z" + } + }, + "source": [ + "pmmcif.read_mmcif('./data/3eiy.cif.gz')" + ], "outputs": [ { "data": { "text/plain": [ - "" + "" ] }, "execution_count": 6, @@ -179,9 +211,7 @@ "output_type": "execute_result" } ], - "source": [ - "pmmcif.read_mmcif('./data/3eiy.cif.gz')" - ] + "execution_count": 6 }, { "cell_type": "markdown", @@ -199,8 +229,17 @@ }, { "cell_type": "code", - "execution_count": 7, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:53.448815Z", + "start_time": "2025-11-05T14:30:53.445108Z" + } + }, + "source": [ + "print('mmCIF Code: %s' % pmmcif.code)\n", + "print('mmCIF Header Line: %s' % pmmcif.header)\n", + "print('\\nRaw mmCIF file contents:\\n\\n%s\\n...' % pmmcif.pdb_text[:1000])" + ], "outputs": [ { "name": "stdout", @@ -243,11 +282,7 @@ ] } ], - "source": [ - "print('mmCIF Code: %s' % pmmcif.code)\n", - "print('mmCIF Header Line: %s' % pmmcif.header)\n", - "print('\\nRaw mmCIF file contents:\\n\\n%s\\n...' % pmmcif.pdb_text[:1000])" - ] + "execution_count": 7 }, { "cell_type": "markdown", @@ -258,11 +293,26 @@ }, { "cell_type": "code", - "execution_count": 8, - "metadata": {}, + "metadata": { + "ExecuteTime": { + "end_time": "2025-11-05T14:30:53.518846Z", + "start_time": "2025-11-05T14:30:53.504653Z" + } + }, + "source": [ + "pmmcif.df['ATOM'].head(3)" + ], "outputs": [ { "data": { + "text/plain": [ + " group_PDB id type_symbol label_atom_id ... auth_comp_id auth_asym_id auth_atom_id pdbx_PDB_model_num\n", + "0 ATOM 1 N N ... SER A N 1\n", + "1 ATOM 2 C CA ... SER A CA 1\n", + "2 ATOM 3 C C ... SER A C 1\n", + "\n", + "[3 rows x 21 columns]" + ], "text/html": [ "
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