diff --git a/scripts/generate_esm_embeddings.py b/scripts/generate_esm_embeddings.py index cb58253..77f67a1 100644 --- a/scripts/generate_esm_embeddings.py +++ b/scripts/generate_esm_embeddings.py @@ -43,11 +43,15 @@ from src.constants import ONE_TO_THREE, THREE_TO_ONE from src.dataset import parse_asu_with_biotite -from src.utils import normalize_ins_code, parse_split_file, setup_logging_for_tqdm +from src.utils import ( + normalize_ins_code, + parse_split_file, + setup_logging_for_tqdm, +) def compute_esm_embeddings( - pdb_path: Path, + struc_path: Path, model: ESM3, ) -> dict | None: """ @@ -61,7 +65,7 @@ def compute_esm_embeddings( How ESM parses: (https://github.com/evolutionaryscale/esm/blob/main/esm/utils/structure/protein_chain.py) Args: - pdb_path: Path to PDB file + struc_path: Path to structure file (PDB/CIF) model: Loaded ESM3 model Returns: @@ -69,9 +73,9 @@ def compute_esm_embeddings( """ try: # Load ground truth atoms using geometry cache parser in src/dataset.py - protein_atoms, _ = parse_asu_with_biotite(str(pdb_path)) + protein_atoms, _ = parse_asu_with_biotite(str(struc_path)) if len(protein_atoms) == 0: - raise ValueError(f"No protein atoms found in {pdb_path}") + raise ValueError(f"No protein atoms found in {struc_path}") # Extract ground truth sequence before mutating the array key_to_resname = {} @@ -115,7 +119,7 @@ def compute_esm_embeddings( protein = ESMProtein.from_protein_complex(complex_obj) if not protein.sequence or protein.sequence.replace("|", "") == "": - raise ValueError(f"ESM returned empty sequence for {pdb_path}") + raise ValueError(f"ESM returned empty sequence for {struc_path}") with torch.no_grad(): protein_tensor = model.encode(protein) @@ -140,7 +144,7 @@ def compute_esm_embeddings( # Validate: length mismatch means embeddings won't align with residues if len(esm_seq) != num_residues: raise ValueError( - f"Length mismatch after sanitization for {pdb_path}! " + f"Length mismatch after sanitization for {struc_path}! " f"Biotite: {num_residues}, ESM: {len(esm_seq)}" ) @@ -151,7 +155,7 @@ def compute_esm_embeddings( } except Exception as e: - logger.error(f"Error computing embeddings for {pdb_path}: {e}") + logger.error(f"Error computing embeddings for {struc_path}: {e}") return None @@ -239,16 +243,10 @@ def main() -> None: failures = [] for entry in tqdm(entries, desc="Computing ESM embeddings"): - pdb_path = entry["pdb_path"] cache_key = entry["cache_key"] cache_path = esm_cache_dir / f"{cache_key}.pt" - if not pdb_path.exists(): - logger.error(f"PDB file not found: {pdb_path}") - failures.append((cache_key, "PDB file not found")) - continue - - result = compute_esm_embeddings(pdb_path, model) + result = compute_esm_embeddings(entry["struc_path"], model) if result is not None: result["pdb_id"] = entry["pdb_id"] diff --git a/scripts/generate_slae_embeddings.py b/scripts/generate_slae_embeddings.py index c47f4f5..48de769 100644 --- a/scripts/generate_slae_embeddings.py +++ b/scripts/generate_slae_embeddings.py @@ -390,17 +390,11 @@ def main() -> None: batch_info = [] for entry in entry_batch: - pdb_path = entry["pdb_path"] cache_key = entry["cache_key"] - if not pdb_path.exists(): - logger.error(f"PDB file not found: {pdb_path}") - failures.append((cache_key, "PDB file not found")) - continue - try: # protein_atoms: biotite AtomArray with num_atoms atoms - protein_atoms, _ = parse_asu_with_biotite(str(pdb_path)) + protein_atoms, _ = parse_asu_with_biotite(str(entry["struc_path"])) # coords: (num_residues, 37, 3) - atom37 coordinates # residue_type: (num_residues,) - residue type indices # chains: (num_residues,) - chain IDs diff --git a/src/dataset.py b/src/dataset.py index 1e45c21..399b7c4 100644 --- a/src/dataset.py +++ b/src/dataset.py @@ -22,6 +22,7 @@ import torch import torch.nn.functional as F from biotite.structure.io.pdb import get_structure, PDBFile +from biotite.structure.io.pdbx import CIFFile, get_structure as get_structure_cif from loguru import logger from scipy.spatial.distance import cdist from torch import Tensor @@ -46,14 +47,28 @@ def element_onehot(symbols: list[str]) -> Tensor: return F.one_hot(indices, num_classes=other_idx + 1).float() +def _read_structure(path: str | Path, extra_fields=None) -> bts.AtomArray: + """Read structure from PDB or CIF file, dispatching on extension.""" + path = Path(path) + kw = dict(model=1, altloc="occupancy") + if extra_fields: + kw["extra_fields"] = extra_fields + if path.suffix == ".cif": + cif_file = CIFFile.read(path) + return get_structure_cif(cif_file, **kw) + else: + pdb_file = PDBFile.read(path) + return get_structure(pdb_file, **kw) + + def parse_asu_with_biotite( - path: str, + path: str | Path, ) -> tuple[bts.AtomArray, bts.AtomArray]: """ - Parse PDB file and extract protein and water atoms. + Parse PDB or CIF file and extract protein and water atoms. Args: - path: Path to PDB file + path: Path to PDB or CIF file Returns: Tuple of (protein_atoms, water_atoms) as biotite AtomArrays. @@ -64,9 +79,10 @@ def parse_asu_with_biotite( - altloc="occupancy": Selects highest-occupancy alternate conformation - Uses filter_amino_acids (not filter_canonical_amino_acids) to include modified residues like MSE, SEC that external encoders may handle + - b_factor is always read so the caller can compute normalized B-factors + without a second file read. """ - pdb_file = PDBFile.read(path) - atoms = get_structure(pdb_file, model=1, altloc="occupancy") + atoms = _read_structure(path, extra_fields=["b_factor"]) atoms = atoms[atoms.element != "H"] @@ -80,7 +96,7 @@ def parse_asu_with_biotite( def get_crystal_contacts_pymol( - pdb_path: str, cutoff: float = 5.0 + struc_path: str, cutoff: float = 5.0 ) -> dict[str, np.ndarray | list]: """ Extract ASU and symmetry mate atoms within crystal contact distance. @@ -89,7 +105,7 @@ def get_crystal_contacts_pymol( interface atoms within the specified cutoff distance. Args: - pdb_path: Path to PDB file with crystal symmetry information + struc_path: Path to structure file (PDB/CIF) with crystal symmetry information cutoff: Distance cutoff in Angstroms for interface detection Returns: @@ -104,7 +120,7 @@ def get_crystal_contacts_pymol( cmd.reinitialize() cmd.feedback("disable", "all", "everything") obj = "struct" - cmd.load(pdb_path, obj) + cmd.load(struc_path, obj) cmd.symexp("sym", obj, obj, cutoff) cmd.select("interface", f"byres (sym* within {cutoff} of {obj})") @@ -492,7 +508,7 @@ def load_edia_for_pdb( def compute_normalized_bfactors( - pdb_path: str, + struc_path: str, ) -> tuple[dict[tuple[str, int, str], float] | None, np.ndarray | None]: """ Extract and normalize B-factors for water molecules. @@ -501,7 +517,7 @@ def compute_normalized_bfactors( in the selected structure. Args: - pdb_path: Path to PDB file + struc_path: Path to structure file (PDB/CIF) Returns: Tuple of: @@ -510,34 +526,38 @@ def compute_normalized_bfactors( Returns (None, None) on error """ try: - pdb_file = PDBFile.read(pdb_path) - atoms = pdb_file.get_structure( - model=1, altloc="occupancy", extra_fields=["b_factor"] - ) + atoms = _read_structure(struc_path, extra_fields=["b_factor"]) # filter for water molecules water_mask = (atoms.res_name == "HOH") | (atoms.res_name == "WAT") water_atoms = atoms[water_mask] + return _compute_normalized_bfactors_from_atoms(water_atoms) + + except Exception as e: + logger.warning(f"Warning: Could not extract B-factors from {struc_path}: {e}") + return None, None + + +def _compute_normalized_bfactors_from_atoms( + water_atoms: bts.AtomArray, +) -> tuple[dict[tuple[str, int, str], float] | None, np.ndarray | None]: + """Compute normalized B-factors from an already-parsed water AtomArray.""" + try: if not water_atoms: return None, None - # Normalize using water-only B-factor statistics. water_mean = np.mean(water_atoms.b_factor) water_std = np.std(water_atoms.b_factor) - # lookup dictionary with one entry per unique water residue bfactor_lookup = {} - for i in range(len(water_atoms)): chain_id = str(water_atoms.chain_id[i]) res_id = int(water_atoms.res_id[i]) ins_code = normalize_ins_code(water_atoms.ins_code[i]) key = (chain_id, res_id, ins_code) - if key not in bfactor_lookup: raw_bfactor = water_atoms.b_factor[i] - # If all water B-factors are identical, assign neutral z-score 0.0. normalized = ( (raw_bfactor - water_mean) / max(water_std, 1e-3) if water_std > 0 @@ -548,7 +568,7 @@ def compute_normalized_bfactors( return bfactor_lookup, water_atoms.b_factor except Exception as e: - logger.warning(f"Warning: Could not extract B-factors from {pdb_path}: {e}") + logger.warning(f"Warning: Could not compute B-factors from atoms: {e}") return None, None @@ -806,15 +826,18 @@ def _parse_pdb_list(self, pdb_list_file: str) -> list[dict]: Expected format: _final (e.g., "6eey_final") - Constructs path: {base_pdb_dir}/{pdb_id}/{pdb_id}_final.pdb + Resolves path in {base_pdb_dir}/{pdb_id}/, preferring + {pdb_id}_final.cif when present, otherwise falling back to + {pdb_id}_final.pdb. """ entries = [] + logger.info(f"Parsing PDB list: {pdb_list_file}") + pdb_ids = [] with open(pdb_list_file, "r") as f: for line in f: line = line.strip() if not line: continue - if not line.endswith("_final"): logger.warning(f"Warning: Unexpected format: {line}") continue @@ -822,18 +845,28 @@ def _parse_pdb_list(self, pdb_list_file: str) -> list[dict]: if not pdb_id: logger.warning(f"Warning: Unexpected format: {line}") continue + pdb_ids.append((pdb_id, line)) - pdb_path = self.base_pdb_dir / pdb_id / f"{pdb_id}_final.pdb" + logger.info( + f"Read {len(pdb_ids)} IDs, resolving file paths for requested entries..." + ) - # Cache key is just the base key - directory separation handles mates - entries.append( - { - "pdb_id": pdb_id, - "pdb_path": pdb_path, - "cache_key": line, - "embedding_key": line, # Same as cache_key for embedding lookup - } - ) + for pdb_id, cache_key in pdb_ids: + subdir = self.base_pdb_dir / pdb_id + cif_path = subdir / f"{pdb_id}_final.cif" + struc_path = ( + cif_path if cif_path.is_file() else subdir / f"{pdb_id}_final.pdb" + ) + + # Cache key is just the base key - directory separation handles mates + entries.append( + { + "pdb_id": pdb_id, + "struc_path": struc_path, + "cache_key": cache_key, + "embedding_key": cache_key, # Same as cache_key for embedding lookup + } + ) logger.info(f"Loaded {len(entries)} entries from {pdb_list_file}") return entries @@ -898,9 +931,9 @@ def _preprocess_one(self, entry: dict, cache_path: Path): Raises ValueError if structure fails quality filters. """ - pdb_path = str(entry["pdb_path"]) + struc_path = str(entry["struc_path"]) - protein_atoms, water_atoms = parse_asu_with_biotite(pdb_path) + protein_atoms, water_atoms = parse_asu_with_biotite(struc_path) # check inter-chain interactions for multi-chain proteins chain_valid, chain_reason, _ = check_chain_interactions( @@ -910,7 +943,7 @@ def _preprocess_one(self, entry: dict, cache_path: Path): if not chain_valid: raise ValueError(f"Quality filter failed: {chain_reason}") - crystal_data = get_crystal_contacts_pymol(pdb_path, self.cutoff) + crystal_data = get_crystal_contacts_pymol(struc_path, self.cutoff) # Ensure consistency between biotite and PyMOL parsing. # Both parse the same ASU, but may differ in altloc selection, hydrogen @@ -937,7 +970,7 @@ def _preprocess_one(self, entry: dict, cache_path: Path): # load EDIA data only when the EDIA filter is active edia_lookup = None if use_edia_filter: - edia_json_path = Path(pdb_path).with_suffix(".json") + edia_json_path = Path(struc_path).with_suffix(".json") edia_lookup = load_edia_for_pdb(edia_json_path) if edia_lookup is None: raise ValueError( @@ -946,9 +979,10 @@ def _preprocess_one(self, entry: dict, cache_path: Path): ) # compute normalized B-factors only when the B-factor filter is active + # water_atoms already has b_factor from parse_asu_with_biotite — no second read needed bfactor_lookup = None if use_bfactor_filter: - bfactor_lookup, _ = compute_normalized_bfactors(pdb_path) + bfactor_lookup, _ = _compute_normalized_bfactors_from_atoms(water_atoms) # build water keys for filtering water_keys = list( diff --git a/src/utils.py b/src/utils.py index e67c30e..12f59e4 100644 --- a/src/utils.py +++ b/src/utils.py @@ -119,7 +119,7 @@ def normalize_ins_code(value) -> str: def parse_split_file(split_file: Path, base_pdb_dir: Path) -> list[dict]: """ - Parse split file and construct entries with paths. + Parse split file and construct entries with resolved structure paths. Split file format: one entry per line, e.g., '6eey_final' or '6eey_final_A'. Lines must contain at least one underscore; the first part is the PDB ID. @@ -129,38 +129,46 @@ def parse_split_file(split_file: Path, base_pdb_dir: Path) -> list[dict]: base_pdb_dir: Base directory containing PDB subdirectories Returns: - List of entry dicts with keys: pdb_id, pdb_path, cache_key + List of entry dicts with keys: pdb_id, struc_path, cache_key. + `struc_path` is the resolved structure file, preferring the `.cif` + and falling back to the `.pdb` sibling. Raises: - ValueError: If split_file contains only malformed lines + FileNotFoundError: If an entry has neither a `.cif` nor a `.pdb` file. """ from loguru import logger entries = [] - with open(split_file, "r") as f: - for line in f: - line = line.strip() - if not line: - continue - - parts = line.split("_") - if len(parts) < 2: + for line in open(split_file, "r"): + parts = line.strip().split("_") + if len(parts) < 2 or not parts[0]: + if line.strip(): # warn only on non-blank malformed lines logger.warning( - f"Skipping malformed line (expected format 'pdbid_*'): {line}" + f"Skipping malformed line (expected 'pdbid_*'): {line.strip()}" ) - continue - - pdb_id = parts[0] - pdb_path = base_pdb_dir / pdb_id / f"{pdb_id}_final.pdb" + continue - entries.append( - { - "pdb_id": pdb_id, - "pdb_path": pdb_path, - "cache_key": line, - } + pdb_id = parts[0] + # Prefer the CIF, fall back to the PDB sibling, error if neither exists. + struc_dir = base_pdb_dir / pdb_id + for ext in (".cif", ".pdb"): + struc_path = struc_dir / f"{pdb_id}_final{ext}" + if struc_path.is_file(): + break + else: + raise FileNotFoundError( + f"No structure file found for '{pdb_id}' in {struc_dir} " + f"(looked for {pdb_id}_final.cif and {pdb_id}_final.pdb)" ) + entries.append( + { + "pdb_id": pdb_id, + "struc_path": struc_path, + "cache_key": "_".join(parts), + } + ) + return entries diff --git a/tests/conftest.py b/tests/conftest.py index 449b9c6..860daac 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -21,50 +21,64 @@ def pdb_base_dir(): return PDB_BASE_DIR -def _resolve_pdb_path(pdb_id): - """Resolves a PDB path, raising an error if missing.""" - path = PDB_BASE_DIR / pdb_id / f"{pdb_id}_final.pdb" +def _resolve_test_path(pdb_id, suffix): + """Resolve a test input file (`{pdb_id}_final{suffix}`), raising if missing.""" + path = PDB_BASE_DIR / pdb_id / f"{pdb_id}_final{suffix}" if not path.exists(): - raise FileNotFoundError(f"PDB file not found: {path}") - return str(path) - - -def _resolve_edia_path(pdb_id): - """Resolves an EDIA JSON path, raising an error if missing.""" - path = PDB_BASE_DIR / pdb_id / f"{pdb_id}_final.json" - if not path.exists(): - raise FileNotFoundError(f"EDIA JSON file not found: {path}") + raise FileNotFoundError(f"Test file not found: {path}") return str(path) @pytest.fixture def pdb_6eey(): """6eey - standard PDB that passes all quality checks.""" - return _resolve_pdb_path("6eey") + return _resolve_test_path("6eey", ".pdb") + + +@pytest.fixture +def cif_6eey(): + """6eey - CIF format of standard test structure.""" + return _resolve_test_path("6eey", ".cif") + + +@pytest.fixture(scope="session") +def parsed_pdb_6eey(): + """Parsed (protein, water) atoms from the 6eey PDB, parsed once per session.""" + from src.dataset import parse_asu_with_biotite + + return parse_asu_with_biotite(_resolve_test_path("6eey", ".pdb")) + + +@pytest.fixture(scope="session") +def parsed_cif_6eey(): + """Parsed (protein, water) atoms from the 6eey CIF, parsed once per session.""" + from src.dataset import parse_asu_with_biotite + + return parse_asu_with_biotite(_resolve_test_path("6eey", ".cif")) @pytest.fixture def edia_6eey(): """6eey EDIA JSON file with water quality scores from PDB-REDO.""" - return _resolve_edia_path("6eey") + return _resolve_test_path("6eey", ".json") @pytest.fixture def pdb_2b5w(): """2b5w - fails COM distance check.""" - return _resolve_pdb_path("2b5w") + return _resolve_test_path("2b5w", ".pdb") @pytest.fixture def pdb_8dzt(): """8dzt - fails water clash check at 2% threshold with 2A distance.""" - return _resolve_pdb_path("8dzt") + return _resolve_test_path("8dzt", ".pdb") @pytest.fixture def pdb_1deu(): """1deu - has insertion codes (52 residues with ins_code='P').""" - return _resolve_pdb_path("1deu") + return _resolve_test_path("1deu", ".pdb") # ============== Shared encoder fixtures ============== diff --git a/tests/test_dataset.py b/tests/test_dataset.py index 026715c..435d5b3 100644 --- a/tests/test_dataset.py +++ b/tests/test_dataset.py @@ -479,17 +479,17 @@ def test_three_chains_any_pair_interacting(self): class TestParseAsuWithBiotite: """Tests for PDB parsing with biotite.""" - def test_parse_returns_protein_and_water(self, pdb_6eey): + def test_parse_returns_protein_and_water(self, parsed_pdb_6eey): """Should return protein and water atom arrays.""" - protein_atoms, water_atoms = parse_asu_with_biotite(pdb_6eey) + protein_atoms, water_atoms = parsed_pdb_6eey assert protein_atoms is not None assert water_atoms is not None assert len(protein_atoms) > 0 - def test_hydrogen_removed(self, pdb_6eey): + def test_hydrogen_removed(self, parsed_pdb_6eey): """Hydrogens should be removed from output.""" - protein_atoms, water_atoms = parse_asu_with_biotite(pdb_6eey) + protein_atoms, water_atoms = parsed_pdb_6eey protein_elements = set(protein_atoms.element) water_elements = set(water_atoms.element) if len(water_atoms) > 0 else set() @@ -497,14 +497,66 @@ def test_hydrogen_removed(self, pdb_6eey): assert "H" not in protein_elements assert "H" not in water_elements - def test_water_residue_names(self, pdb_6eey): + def test_water_residue_names(self, parsed_pdb_6eey): """Water atoms should have HOH or WAT residue names.""" - _, water_atoms = parse_asu_with_biotite(pdb_6eey) + _, water_atoms = parsed_pdb_6eey + + if len(water_atoms) > 0: + water_res_names = set(water_atoms.res_name) + assert water_res_names.issubset({"HOH", "WAT"}) + + +@pytest.mark.integration +class TestCIFParsing: + """Tests for CIF parsing with biotite.""" + + def test_cif_parse_returns_protein_and_water(self, parsed_cif_6eey): + """Should return protein and water atom arrays from CIF.""" + protein_atoms, water_atoms = parsed_cif_6eey + + assert protein_atoms is not None + assert water_atoms is not None + assert len(protein_atoms) > 0 + + def test_cif_hydrogen_removed(self, parsed_cif_6eey): + """Hydrogens should be removed from CIF-parsed arrays.""" + protein_atoms, water_atoms = parsed_cif_6eey + + protein_elements = set(protein_atoms.element) + water_elements = set(water_atoms.element) if len(water_atoms) > 0 else set() + + assert "H" not in protein_elements + assert "H" not in water_elements + + def test_cif_water_residue_names(self, parsed_cif_6eey): + """Water atoms from CIF should have HOH or WAT residue names.""" + _, water_atoms = parsed_cif_6eey if len(water_atoms) > 0: water_res_names = set(water_atoms.res_name) assert water_res_names.issubset({"HOH", "WAT"}) + def test_cif_matches_pdb(self, parsed_pdb_6eey, parsed_cif_6eey): + """CIF and PDB parsing of the same structure should produce matching atom counts.""" + pdb_protein, pdb_water = parsed_pdb_6eey + cif_protein, cif_water = parsed_cif_6eey + + assert len(cif_protein) == len(pdb_protein) + assert len(cif_water) == len(pdb_water) + + def test_accepts_path_objects(self, pdb_6eey, cif_6eey): + """_read_structure must accept Path inputs (suffix dispatch), not just str. + + Regression: a previous str-only .endswith(".cif") dispatch raised + AttributeError on Path inputs. + """ + pdb_protein, _ = parse_asu_with_biotite(Path(pdb_6eey)) + cif_protein, _ = parse_asu_with_biotite(Path(cif_6eey)) + + assert len(pdb_protein) > 0 + assert len(cif_protein) > 0 + assert len(cif_protein) == len(pdb_protein) + @pytest.mark.integration class TestGetCrystalContactsPymol: @@ -541,23 +593,10 @@ def test_different_cutoffs(self, pdb_6eey): class TestProteinWaterDataset: """Tests for the main dataset class.""" - def test_dataset_creation( - self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir - ): - """Dataset should be created successfully.""" - dataset = ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - ) - - assert len(dataset) >= 1 - - def test_getitem_returns_heterodata( + def test_dataset_creation_and_getitem( self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir ): - """__getitem__ should return HeteroData.""" + """Dataset builds and __getitem__ returns HeteroData with the required fields.""" from torch_geometric.data import HeteroData dataset = ProteinWaterDataset( @@ -567,32 +606,21 @@ def test_getitem_returns_heterodata( preprocess=True, ) - data = dataset[0] - assert isinstance(data, HeteroData) - - def test_heterodata_has_required_fields( - self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir - ): - """HeteroData should have required node types and fields.""" - dataset = ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - ) + assert len(dataset) >= 1 data = dataset[0] + assert isinstance(data, HeteroData) - # Check protein nodes + # Protein nodes assert hasattr(data["protein"], "pos") assert hasattr(data["protein"], "x") assert hasattr(data["protein"], "residue_index") - # Check water nodes + # Water nodes assert hasattr(data["water"], "pos") assert hasattr(data["water"], "x") - # Check edges + # Edges assert ("protein", "pp", "protein") in data.edge_types def test_protein_positions_centered( @@ -615,7 +643,7 @@ def test_protein_positions_centered( def test_duplicate_single_sample( self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir ): - """duplicate_single_sample should multiply dataset length.""" + """duplicate_single_sample multiplies length; every index wraps to the one sample.""" dataset = ProteinWaterDataset( pdb_list_file=single_pdb_list_file, processed_dir=str(tmp_processed_dir), @@ -624,9 +652,10 @@ def test_duplicate_single_sample( duplicate_single_sample=10, ) + assert len(dataset.entries) == 1 assert len(dataset) == 10 - # All items should be the same + # Every index wraps to the same underlying sample. data_0 = dataset[0] data_5 = dataset[5] assert torch.allclose(data_0["protein"].pos, data_5["protein"].pos) @@ -697,50 +726,6 @@ def fake_load(path, *, cache_load_mmap=True): assert data["protein"].num_nodes == 1 assert calls == [(cache_path, False)] - def test_cached_file_created( - self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir - ): - """Preprocessing should create cached .pt file.""" - _ = ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - ) # need to call this to trigger the processing - - # With include_mates=True, cache goes to geometry_mates/ directory - cache_file = tmp_processed_dir / "geometry_mates" / "6eey_final.pt" - assert cache_file.exists() - - def test_no_reprocess_if_cached( - self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir - ): - """Should not reprocess if cache exists.""" - # First creation - ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - include_mates=True, - ) - - # With include_mates=True, cache goes to geometry_mates/ directory - cache_file = tmp_processed_dir / "geometry_mates" / "6eey_final.pt" - mtime_1 = cache_file.stat().st_mtime - - # Second creation should not modify cache - ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - include_mates=True, - ) - - mtime_2 = cache_file.stat().st_mtime - assert mtime_1 == mtime_2 - @pytest.mark.integration class TestQualityFiltersWithRealPDBs: @@ -877,6 +862,13 @@ def test_dataloader_batching( class TestPdbListParsing: """Tests for PDB list file parsing.""" + @staticmethod + def _write_structure(base_dir: Path, pdb_id: str, suffixes: list[str]) -> None: + structure_dir = base_dir / pdb_id + structure_dir.mkdir(parents=True, exist_ok=True) + for suffix in suffixes: + (structure_dir / f"{pdb_id}_final{suffix}").write_text("") + def test_chain_specific_format_rejected(self, tmp_path, pdb_base_dir): """Chain-specific format should be rejected.""" list_file = tmp_path / "list.txt" @@ -920,10 +912,10 @@ def test_multiple_entries(self, tmp_path, pdb_base_dir): assert len(dataset.entries) == 2 - def test_empty_lines_ignored(self, tmp_path, pdb_base_dir): - """Empty lines should be ignored.""" + def test_blank_lines_and_whitespace_ignored(self, tmp_path, pdb_base_dir): + """Blank lines and surrounding whitespace should be ignored.""" list_file = tmp_path / "list.txt" - list_file.write_text("\n6eey_final\n\n\n") + list_file.write_text("\n 6eey_final \n\n \n") dataset = ProteinWaterDataset( pdb_list_file=str(list_file), @@ -933,40 +925,103 @@ def test_empty_lines_ignored(self, tmp_path, pdb_base_dir): ) assert len(dataset.entries) == 1 + assert dataset.entries[0]["pdb_id"] == "6eey" + + def test_prefers_cif_when_both_formats_exist(self, tmp_path): + """Split parsing should store the preferred CIF path.""" + base_dir = tmp_path / "pdbs" + self._write_structure(base_dir, "abcd", [".cif", ".pdb"]) + + list_file = tmp_path / "list.txt" + list_file.write_text("abcd_final\n") + + dataset = ProteinWaterDataset( + pdb_list_file=str(list_file), + processed_dir=str(tmp_path / "processed"), + base_pdb_dir=str(base_dir), + preprocess=False, + ) + + assert len(dataset.entries) == 1 + assert dataset.entries[0]["struc_path"] == ( + base_dir / "abcd" / "abcd_final.cif" + ) + assert dataset.entries[0]["cache_key"] == "abcd_final" + assert dataset.entries[0]["embedding_key"] == "abcd_final" + + def test_falls_back_to_pdb_path_when_cif_is_missing(self, tmp_path): + """Split parsing should use the PDB path when no CIF file exists.""" + base_dir = tmp_path / "pdbs" + self._write_structure(base_dir, "wxyz", [".pdb"]) + + list_file = tmp_path / "list.txt" + list_file.write_text("wxyz_final\n") + + dataset = ProteinWaterDataset( + pdb_list_file=str(list_file), + processed_dir=str(tmp_path / "processed"), + base_pdb_dir=str(base_dir), + preprocess=False, + ) + + assert len(dataset.entries) == 1 + assert dataset.entries[0]["struc_path"] == ( + base_dir / "wxyz" / "wxyz_final.pdb" + ) + + def test_only_requested_ids_are_added(self, tmp_path): + """Only IDs listed in the split file should produce entries.""" + base_dir = tmp_path / "pdbs" + self._write_structure(base_dir, "keep1", [".pdb"]) + self._write_structure(base_dir, "keep2", [".cif"]) + self._write_structure(base_dir, "ignoreme", [".cif", ".pdb"]) + + list_file = tmp_path / "list.txt" + list_file.write_text("keep1_final\nkeep2_final\n") + + dataset = ProteinWaterDataset( + pdb_list_file=str(list_file), + processed_dir=str(tmp_path / "processed"), + base_pdb_dir=str(base_dir), + preprocess=False, + ) + + assert [entry["pdb_id"] for entry in dataset.entries] == ["keep1", "keep2"] @pytest.mark.unit class TestDatasetEdgeCases: """Tests for edge cases in dataset handling.""" - def test_include_mates_flag( + def test_include_mates_affects_nodes_and_cache_dir( self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir ): - """include_mates flag should affect protein node count.""" - # Create dataset with mates + """include_mates adds protein nodes and routes to a separate cache directory.""" + # Same processed_dir: mates -> geometry_mates/, no-mates -> geometry/. dataset_with_mates = ProteinWaterDataset( pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir / "with_mates"), + processed_dir=str(tmp_processed_dir), base_pdb_dir=str(pdb_base_dir), include_mates=True, preprocess=True, ) - - # Create dataset without mates (separate cache dir) dataset_no_mates = ProteinWaterDataset( pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir / "no_mates"), + processed_dir=str(tmp_processed_dir), base_pdb_dir=str(pdb_base_dir), include_mates=False, preprocess=True, ) + # With mates should have >= nodes. data_with = dataset_with_mates[0] data_without = dataset_no_mates[0] - - # With mates should have >= atoms assert data_with["protein"].num_nodes >= data_without["protein"].num_nodes + # Each setting caches into its own directory. + assert (tmp_processed_dir / "geometry" / "6eey_final.pt").exists() + assert (tmp_processed_dir / "geometry_mates" / "6eey_final.pt").exists() + def test_custom_cutoff(self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir): """Custom cutoff should affect edge connectivity.""" dataset_small = ProteinWaterDataset( @@ -1028,35 +1083,6 @@ def test_pp_edge_features_cached( unit_norms = torch.linalg.norm(pp_edge.edge_unit_vectors, dim=-1) assert torch.allclose(unit_norms, torch.ones_like(unit_norms), atol=1e-4) - def test_directory_based_cache_separation( - self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir - ): - """Different include_mates settings should use different directories.""" - # Create dataset without mates - ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - include_mates=False, - preprocess=True, - ) - - # Create dataset with mates - ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_processed_dir), - base_pdb_dir=str(pdb_base_dir), - include_mates=True, - preprocess=True, - ) - - # Check that both directories exist with the correct cache files - cache_no_mates = tmp_processed_dir / "geometry" / "6eey_final.pt" - cache_with_mates = tmp_processed_dir / "geometry_mates" / "6eey_final.pt" - - assert cache_no_mates.exists(), "geometry/ cache should exist" - assert cache_with_mates.exists(), "geometry_mates/ cache should exist" - def test_custom_geometry_cache_name( self, single_pdb_list_file, tmp_processed_dir, pdb_base_dir ): @@ -2378,54 +2404,3 @@ def test_empty_pdb_list(self, tmp_path, pdb_base_dir): assert len(dataset.entries) == 0 assert len(dataset) == 0 - - def test_duplicate_single_sample_multiplies_length( - self, single_pdb_list_file, tmp_path, pdb_base_dir - ): - """duplicate_single_sample should multiply effective length.""" - dataset = ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_path), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - duplicate_single_sample=10, - ) - - assert len(dataset.entries) == 1 - assert len(dataset) == 10 - - def test_getitem_with_duplication_wraps_index( - self, single_pdb_list_file, tmp_path, pdb_base_dir - ): - """getitem should wrap index when using duplicate_single_sample.""" - dataset = ProteinWaterDataset( - pdb_list_file=single_pdb_list_file, - processed_dir=str(tmp_path), - base_pdb_dir=str(pdb_base_dir), - preprocess=True, - duplicate_single_sample=5, - ) - - # All indices should return the same data - data0 = dataset[0] - data1 = dataset[1] - data4 = dataset[4] - - assert data0["protein"].num_nodes == data1["protein"].num_nodes - assert data0["protein"].num_nodes == data4["protein"].num_nodes - assert data0.pdb_id == data1.pdb_id - - def test_pdb_list_with_whitespace(self, tmp_path, pdb_base_dir): - """Should handle PDB list with extra whitespace.""" - list_file = tmp_path / "list.txt" - list_file.write_text(" 6eey_final \n\n \n") - - dataset = ProteinWaterDataset( - pdb_list_file=str(list_file), - processed_dir=str(tmp_path / "processed"), - base_pdb_dir=str(pdb_base_dir), - preprocess=False, - ) - - assert len(dataset.entries) == 1 - assert dataset.entries[0]["pdb_id"] == "6eey" diff --git a/tests/test_files/6eey/6eey_final.cif b/tests/test_files/6eey/6eey_final.cif new file mode 100644 index 0000000..1983aea --- /dev/null +++ b/tests/test_files/6eey/6eey_final.cif @@ -0,0 +1,1776 @@ +data_6EEY +# +_entry.id 6EEY +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.349 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.number +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +r_bond_refined_d 'X-RAY DIFFRACTION' 699 0.019 0.017 +r_bond_other_d 'X-RAY DIFFRACTION' 704 0.001 0.016 +r_angle_refined_deg 'X-RAY DIFFRACTION' 942 1.666 1.836 +r_angle_other_deg 'X-RAY DIFFRACTION' 1612 0.574 1.562 +r_dihedral_angle_1_deg 'X-RAY DIFFRACTION' 102 6.343 5.441 +r_dihedral_angle_3_deg 'X-RAY DIFFRACTION' 123 11.182 10.000 +r_chiral_restr 'X-RAY DIFFRACTION' 110 0.097 0.200 +r_gen_planes_refined 'X-RAY DIFFRACTION' 855 0.008 0.020 +r_gen_planes_other 'X-RAY DIFFRACTION' 157 0.001 0.020 +r_mcbond_it 'X-RAY DIFFRACTION' 375 0.851 0.537 +r_mcbond_other 'X-RAY DIFFRACTION' 375 0.851 0.537 +r_mcangle_it 'X-RAY DIFFRACTION' 467 1.226 0.966 +r_mcangle_other 'X-RAY DIFFRACTION' 468 1.226 0.966 +r_scbond_it 'X-RAY DIFFRACTION' 324 2.458 0.788 +r_scbond_other 'X-RAY DIFFRACTION' 324 2.444 0.787 +r_scangle_other 'X-RAY DIFFRACTION' 476 3.441 1.334 +r_long_range_B_refined 'X-RAY DIFFRACTION' 797 4.133 9.970 +r_long_range_B_other 'X-RAY DIFFRACTION' 774 4.065 8.000 +# +_refine_ls_shell.d_res_high 1.145 +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_ls_shell.pdbx_total_number_of_bins_used 20 +_refine_ls_shell.d_res_low 1.174 +_refine_ls_shell.number_reflns_R_work 32 +_refine_ls_shell.percent_reflns_obs 1.92 +_refine_ls_shell.R_factor_R_work 0.151 +_refine_ls_shell.number_reflns_R_free 3 +_refine_ls_shell.R_factor_R_free 0.086 +# +_refine.entry_id 6EEY +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' +_refine.ls_d_res_high 1.14 +_refine.ls_d_res_low 31.96 +_refine.ls_percent_reflns_obs 82.37 +_refine.ls_number_reflns_obs 18615 +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.pdbx_R_Free_selection_details RANDOM +_refine.ls_R_factor_obs 0.15486 +_refine.ls_R_factor_R_work 0.15271 +_refine.ls_R_factor_R_free 0.17509 +_refine.ls_percent_reflns_R_free 9.7 +_refine.ls_number_reflns_R_free 2000 +_refine.B_iso_mean 7.547 +_refine.aniso_B[1][1] -0.23 +_refine.aniso_B[2][2] -0.06 +_refine.aniso_B[3][3] 0.22 +_refine.aniso_B[1][2] 0.00 +_refine.aniso_B[1][3] 0.22 +_refine.aniso_B[2][3] 0.00 +_refine.pdbx_overall_ESU_R 0.044 +_refine.pdbx_overall_ESU_R_Free 0.046 +_refine.overall_SU_ML 0.024 +_refine.overall_SU_B 0.496 +_refine.correlation_coeff_Fo_to_Fc 0.965 +_refine.correlation_coeff_Fo_to_Fc_free 0.956 +_refine.solvent_model_details MASK +_refine.pdbx_solvent_vdw_probe_radii 1.50 +_refine.pdbx_solvent_ion_probe_radii 1.20 +_refine.pdbx_solvent_shrinkage_radii 1.20 +_refine.details +; +HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT +U VALUES : REFINED INDIVIDUALLY +; +# +loop_ +_software.pdbx_ordinal +_software.name +_software.classification +_software.version +_software.date +1 REFMAC refinement ? ? +2 dssp 'model annotation' 4.4.3 2023-10-02T08:50:04Z +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.id +_atom_site.group_PDB +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +1 ATOM N N . HIS A 1 1 ? 18.954 3.845 12.596 1.00 16.84 ? -1 HIS A N 1 +2 ATOM C CA . HIS A 1 1 ? 18.332 2.604 12.220 1.00 14.49 ? -1 HIS A CA 1 +3 ATOM C CB . HIS A 1 1 ? 18.989 2.092 10.981 1.00 12.55 ? -1 HIS A CB 1 +4 ATOM C CG . HIS A 1 1 ? 18.701 2.947 9.788 1.00 12.48 ? -1 HIS A CG 1 +5 ATOM N ND1 . HIS A 1 1 ? 17.436 2.985 9.212 1.00 16.46 ? -1 HIS A ND1 1 +6 ATOM C CE1 . HIS A 1 1 ? 17.541 3.813 8.177 1.00 21.33 ? -1 HIS A CE1 1 +7 ATOM N NE2 . HIS A 1 1 ? 18.790 4.281 8.062 1.00 17.93 ? -1 HIS A NE2 1 +8 ATOM C CD2 . HIS A 1 1 ? 19.522 3.745 9.068 1.00 14.13 ? -1 HIS A CD2 1 +9 ATOM C C . HIS A 1 1 ? 18.494 1.624 13.373 1.00 12.40 ? -1 HIS A C 1 +10 ATOM O O . HIS A 1 1 ? 19.035 0.542 13.195 1.00 14.11 ? -1 HIS A O 1 +11 ATOM N N . MET A 1 2 ? 17.994 1.952 14.554 1.00 9.95 ? 0 MET A N 1 +12 ATOM C CA . MET A 1 2 ? 18.163 1.085 15.707 1.00 8.85 ? 0 MET A CA 1 +13 ATOM C CB . MET A 1 2 ? 17.696 1.787 16.969 1.00 8.91 ? 0 MET A CB 1 +14 ATOM C CG . MET A 1 2 ? 17.898 0.920 18.179 1.00 9.24 ? 0 MET A CG 1 +15 ATOM S SD . MET A 1 2 ? 17.433 1.705 19.695 1.00 9.88 ? 0 MET A SD 1 +16 ATOM C CE . MET A 1 2 ? 18.154 0.612 20.864 1.00 13.73 ? 0 MET A CE 1 +17 ATOM C C . MET A 1 2 ? 17.346 -0.194 15.495 1.00 7.73 ? 0 MET A C 1 +18 ATOM O O . MET A 1 2 ? 16.184 -0.146 15.114 1.00 9.13 ? 0 MET A O 1 +19 ATOM N N . LEU A 1 3 ? 17.954 -1.348 15.693 1.00 7.26 ? 1098 LEU A N 1 +20 ATOM C CA . LEU A 1 3 ? 17.247 -2.607 15.592 1.00 7.72 ? 1098 LEU A CA 1 +21 ATOM C CB . LEU A 1 3 ? 18.273 -3.680 15.770 1.00 9.02 ? 1098 LEU A CB 1 +22 ATOM C CG . LEU A 1 3 ? 17.798 -5.063 15.450 1.00 10.11 ? 1098 LEU A CG 1 +23 ATOM C CD1 . LEU A 1 3 ? 17.499 -5.178 14.024 1.00 10.84 ? 1098 LEU A CD1 1 +24 ATOM C CD2 . LEU A 1 3 ? 18.868 -6.078 15.878 1.00 9.49 ? 1098 LEU A CD2 1 +25 ATOM C C . LEU A 1 3 ? 16.173 -2.713 16.659 1.00 7.17 ? 1098 LEU A C 1 +26 ATOM O O . LEU A 1 3 ? 16.464 -2.459 17.839 1.00 8.14 ? 1098 LEU A O 1 +27 ATOM N N . ARG A 1 4 ? 14.933 -3.021 16.284 1.00 6.17 ? 1099 ARG A N 1 +28 ATOM C CA . ARG A 1 4 ? 13.863 -3.104 17.256 1.00 6.64 ? 1099 ARG A CA 1 +29 ATOM C CB . ARG A 1 4 ? 13.173 -1.781 17.474 1.00 11.12 ? 1099 ARG A CB 1 +30 ATOM C CG . ARG A 1 4 ? 12.670 -1.164 16.254 1.00 12.86 ? 1099 ARG A CG 1 +31 ATOM C CD . ARG A 1 4 ? 12.800 0.361 16.268 1.00 16.73 ? 1099 ARG A CD 1 +32 ATOM N NE . ARG A 1 4 ? 12.248 0.858 15.012 1.00 11.46 ? 1099 ARG A NE 1 +33 ATOM C CZ . ARG A 1 4 ? 12.931 1.377 14.005 1.00 12.44 ? 1099 ARG A CZ 1 +34 ATOM N NH1 . ARG A 1 4 ? 14.251 1.437 13.998 1.00 14.10 ? 1099 ARG A NH1 1 +35 ATOM N NH2 . ARG A 1 4 ? 12.256 1.915 13.000 1.00 12.59 ? 1099 ARG A NH2 1 +36 ATOM C C . ARG A 1 4 ? 12.892 -4.208 16.856 1.00 5.26 ? 1099 ARG A C 1 +37 ATOM O O . ARG A 1 4 ? 12.677 -4.501 15.658 1.00 5.37 ? 1099 ARG A O 1 +38 ATOM N N . GLU A 1 5 ? 12.315 -4.822 17.872 1.00 4.91 ? 1100 GLU A N 1 +39 ATOM C CA . GLU A 1 5 ? 11.364 -5.903 17.681 1.00 5.60 ? 1100 GLU A CA 1 +40 ATOM C CB . GLU A 1 5 ? 11.758 -7.071 18.541 1.00 8.11 ? 1100 GLU A CB 1 +41 ATOM C CG . GLU A 1 5 ? 10.865 -8.286 18.304 1.00 12.73 ? 1100 GLU A CG 1 +42 ATOM C CD . GLU A 1 5 ? 11.140 -9.599 19.025 1.00 19.88 ? 1100 GLU A CD 1 +43 ATOM O OE1 . GLU A 1 5 ? 11.912 -9.603 19.983 1.00 15.09 ? 1100 GLU A OE1 1 +44 ATOM O OE2 . GLU A 1 5 ? 10.570 -10.638 18.626 1.00 37.97 ? 1100 GLU A OE2 1 +45 ATOM C C . GLU A 1 5 ? 10.005 -5.393 18.105 1.00 6.13 ? 1100 GLU A C 1 +46 ATOM O O . GLU A 1 5 ? 9.896 -4.808 19.197 1.00 9.74 ? 1100 GLU A O 1 +47 ATOM N N . LEU A 1 6 ? 9.023 -5.472 17.227 1.00 4.42 ? 1101 LEU A N 1 +48 ATOM C CA . LEU A 1 6 ? 7.675 -4.987 17.484 1.00 4.82 ? 1101 LEU A CA 1 +49 ATOM C CB . LEU A 1 6 ? 7.221 -4.038 16.425 1.00 5.98 ? 1101 LEU A CB 1 +50 ATOM C CG . LEU A 1 6 ? 8.011 -2.745 16.247 1.00 9.19 ? 1101 LEU A CG 1 +51 ATOM C CD1 . LEU A 1 6 ? 7.196 -1.703 15.467 1.00 11.02 ? 1101 LEU A CD1 1 +52 ATOM C CD2 . LEU A 1 6 ? 8.592 -2.179 17.503 1.00 13.36 ? 1101 LEU A CD2 1 +53 ATOM C C . LEU A 1 6 ? 6.713 -6.151 17.451 1.00 4.23 ? 1101 LEU A C 1 +54 ATOM O O . LEU A 1 6 ? 6.782 -6.980 16.539 1.00 5.21 ? 1101 LEU A O 1 +55 ATOM N N . CYS A 1 7 ? 5.825 -6.179 18.435 1.00 4.14 ? 1102 CYS A N 1 +56 ATOM C CA . CYS A 1 7 ? 4.741 -7.132 18.491 1.00 4.25 ? 1102 CYS A CA 1 +57 ATOM C CB . CYS A 1 7 ? 4.673 -7.770 19.861 1.00 5.36 ? 1102 CYS A CB 1 +58 ATOM S SG . CYS A 1 7 ? 3.382 -9.017 20.022 1.00 8.96 ? 1102 CYS A SG 1 +59 ATOM C C . CYS A 1 7 ? 3.455 -6.424 18.159 1.00 4.00 ? 1102 CYS A C 1 +60 ATOM O O . CYS A 1 7 ? 3.107 -5.474 18.830 1.00 4.45 ? 1102 CYS A O 1 +61 ATOM N N . ILE A 1 8 ? 2.829 -6.816 17.057 1.00 3.47 ? 1103 ILE A N 1 +62 ATOM C CA . ILE A 1 8 ? 1.698 -6.112 16.486 1.00 3.57 ? 1103 ILE A CA 1 +63 ATOM C CB . ILE A 1 8 ? 1.986 -5.679 15.056 1.00 4.25 ? 1103 ILE A CB 1 +64 ATOM C CG1 . ILE A 1 8 ? 3.187 -4.675 15.090 1.00 6.00 ? 1103 ILE A CG1 1 +65 ATOM C CG2 . ILE A 1 8 ? 0.782 -5.074 14.392 1.00 4.49 ? 1103 ILE A CG2 1 +66 ATOM C CD1 . ILE A 1 8 ? 3.796 -4.413 13.727 1.00 6.39 ? 1103 ILE A CD1 1 +67 ATOM C C . ILE A 1 8 ? 0.447 -6.965 16.595 1.00 3.18 ? 1103 ILE A C 1 +68 ATOM O O . ILE A 1 8 ? 0.444 -8.112 16.172 1.00 3.29 ? 1103 ILE A O 1 +69 ATOM N N . GLN A 1 9 ? -0.605 -6.409 17.168 1.00 3.45 ? 1104 GLN A N 1 +70 ATOM C CA . GLN A 1 9 ? -1.858 -7.130 17.265 1.00 3.55 ? 1104 GLN A CA 1 +71 ATOM C CB . GLN A 1 9 ? -2.773 -6.422 18.208 1.00 4.68 ? 1104 GLN A CB 1 +72 ATOM C CG . GLN A 1 9 ? -2.210 -6.382 19.617 1.00 9.10 ? 1104 GLN A CG 1 +73 ATOM C CD . GLN A 1 9 ? -3.230 -6.010 20.679 1.00 12.52 ? 1104 GLN A CD 1 +74 ATOM O OE1 . GLN A 1 9 ? -4.461 -6.179 20.565 1.00 22.62 ? 1104 GLN A OE1 1 +75 ATOM N NE2 . GLN A 1 9 ? -2.763 -5.635 21.825 1.00 16.44 ? 1104 GLN A NE2 1 +76 ATOM C C . GLN A 1 9 ? -2.493 -7.285 15.900 1.00 3.41 ? 1104 GLN A C 1 +77 ATOM O O . GLN A 1 9 ? -2.395 -6.384 15.081 1.00 4.17 ? 1104 GLN A O 1 +78 ATOM N N . LYS A 1 10 ? -3.209 -8.375 15.693 1.00 3.32 ? 1105 LYS A N 1 +79 ATOM C CA . LYS A 1 10 ? -3.952 -8.541 14.464 1.00 3.44 ? 1105 LYS A CA 1 +80 ATOM C CB . LYS A 1 10 ? -3.074 -9.049 13.336 1.00 3.29 ? 1105 LYS A CB 1 +81 ATOM C CG . LYS A 1 10 ? -2.481 -10.424 13.530 1.00 3.49 ? 1105 LYS A CG 1 +82 ATOM C CD . LYS A 1 10 ? -1.552 -10.776 12.412 1.00 3.90 ? 1105 LYS A CD 1 +83 ATOM C CE . LYS A 1 10 ? -1.106 -12.215 12.368 1.00 3.99 ? 1105 LYS A CE 1 +84 ATOM N NZ . LYS A 1 10 ? -2.279 -13.107 12.117 1.00 3.82 ? 1105 LYS A NZ 1 +85 ATOM C C . LYS A 1 10 ? -5.084 -9.514 14.734 1.00 3.47 ? 1105 LYS A C 1 +86 ATOM O O . LYS A 1 10 ? -5.075 -10.254 15.724 1.00 3.57 ? 1105 LYS A O 1 +87 ATOM N N . ALA A 1 11 ? -6.052 -9.571 13.821 1.00 3.82 ? 1106 ALA A N 1 +88 ATOM C CA . ALA A 1 11 ? -7.076 -10.592 13.904 1.00 3.91 ? 1106 ALA A CA 1 +89 ATOM C CB . ALA A 1 11 ? -8.238 -10.268 13.009 1.00 4.16 ? 1106 ALA A CB 1 +90 ATOM C C . ALA A 1 11 ? -6.422 -11.921 13.553 1.00 4.04 ? 1106 ALA A C 1 +91 ATOM O O . ALA A 1 11 ? -5.446 -11.975 12.812 1.00 4.11 ? 1106 ALA A O 1 +92 ATOM N N . PRO A 1 12 ? -6.871 -13.042 14.140 1.00 4.90 ? 1107 PRO A N 1 +93 ATOM C CA . PRO A 1 12 ? -6.096 -14.266 14.087 1.00 5.53 ? 1107 PRO A CA 1 +94 ATOM C CB . PRO A 1 12 ? -6.870 -15.213 15.016 1.00 8.46 ? 1107 PRO A CB 1 +95 ATOM C CG . PRO A 1 12 ? -7.962 -14.509 15.543 1.00 6.58 ? 1107 PRO A CG 1 +96 ATOM C CD . PRO A 1 12 ? -7.981 -13.120 15.087 1.00 4.97 ? 1107 PRO A CD 1 +97 ATOM C C . PRO A 1 12 ? -5.874 -14.837 12.713 1.00 5.72 ? 1107 PRO A C 1 +98 ATOM O O . PRO A 1 12 ? -4.872 -15.541 12.528 1.00 6.86 ? 1107 PRO A O 1 +99 ATOM N N . GLY A 1 13 ? -6.753 -14.551 11.760 1.00 5.33 ? 1108 GLY A N 1 +100 ATOM C CA . GLY A 1 13 ? -6.593 -15.002 10.391 1.00 6.52 ? 1108 GLY A CA 1 +101 ATOM C C . GLY A 1 13 ? -6.061 -13.932 9.437 1.00 6.85 ? 1108 GLY A C 1 +102 ATOM O O . GLY A 1 13 ? -5.864 -14.214 8.257 1.00 8.30 ? 1108 GLY A O 1 +103 ATOM N N . GLU A 1 14 ? -5.783 -12.731 9.949 1.00 5.18 ? 1109 GLU A N 1 +104 ATOM C CA . GLU A 1 14 ? -5.381 -11.602 9.124 1.00 5.34 ? 1109 GLU A CA 1 +105 ATOM C CB . GLU A 1 14 ? -5.822 -10.382 9.924 1.00 7.85 ? 1109 GLU A CB 1 +106 ATOM C CG . GLU A 1 14 ? -5.656 -9.051 9.326 1.00 7.33 ? 1109 GLU A CG 1 +107 ATOM C CD . GLU A 1 14 ? -5.847 -7.876 10.265 1.00 6.03 ? 1109 GLU A CD 1 +108 ATOM O OE1 . GLU A 1 14 ? -6.043 -7.973 11.490 1.00 5.45 ? 1109 GLU A OE1 1 +109 ATOM O OE2 . GLU A 1 14 ? -5.871 -6.804 9.658 1.00 6.90 ? 1109 GLU A OE2 1 +110 ATOM C C . GLU A 1 14 ? -3.870 -11.573 8.927 1.00 4.50 ? 1109 GLU A C 1 +111 ATOM O O . GLU A 1 14 ? -3.118 -11.995 9.801 1.00 5.03 ? 1109 GLU A O 1 +112 ATOM N N . GLY A 1 15 ? -3.388 -10.990 7.845 1.00 3.63 ? 1110 GLY A N 1 +113 ATOM C CA . GLY A 1 15 ? -1.981 -10.735 7.674 1.00 3.93 ? 1110 GLY A CA 1 +114 ATOM C C . GLY A 1 15 ? -1.567 -9.421 8.315 1.00 3.24 ? 1110 GLY A C 1 +115 ATOM O O . GLY A 1 15 ? -2.377 -8.658 8.861 1.00 4.25 ? 1110 GLY A O 1 +116 ATOM N N . LEU A 1 16 ? -0.280 -9.102 8.249 1.00 3.49 ? 1111 LEU A N 1 +117 ATOM C CA . LEU A 1 16 ? 0.182 -7.873 8.846 1.00 3.74 ? 1111 LEU A CA 1 +118 ATOM C CB . LEU A 1 16 ? 1.701 -7.881 8.903 1.00 4.12 ? 1111 LEU A CB 1 +119 ATOM C CG . LEU A 1 16 ? 2.326 -6.690 9.618 1.00 4.81 ? 1111 LEU A CG 1 +120 ATOM C CD1 . LEU A 1 16 ? 1.874 -6.595 11.063 1.00 5.82 ? 1111 LEU A CD1 1 +121 ATOM C CD2 . LEU A 1 16 ? 3.831 -6.807 9.571 1.00 5.35 ? 1111 LEU A CD2 1 +122 ATOM C C . LEU A 1 16 ? -0.298 -6.646 8.091 1.00 3.38 ? 1111 LEU A C 1 +123 ATOM O O . LEU A 1 16 ? -0.373 -5.571 8.662 1.00 4.00 ? 1111 LEU A O 1 +124 ATOM N N . GLY A 1 17 ? -0.633 -6.767 6.816 1.00 3.26 ? 1112 GLY A N 1 +125 ATOM C CA . GLY A 1 17 ? -1.099 -5.640 6.045 1.00 4.03 ? 1112 GLY A CA 1 +126 ATOM C C . GLY A 1 17 ? 0.003 -4.718 5.561 1.00 4.08 ? 1112 GLY A C 1 +127 ATOM O O . GLY A 1 17 ? -0.186 -3.518 5.521 1.00 5.34 ? 1112 GLY A O 1 +128 ATOM N N . ILE A 1 18 ? 1.162 -5.265 5.202 1.00 3.97 ? 1113 ILE A N 1 +129 ATOM C CA . ILE A 1 18 ? 2.230 -4.495 4.587 1.00 3.80 ? 1113 ILE A CA 1 +130 ATOM C CB . ILE A 1 18 ? 3.456 -4.363 5.452 1.00 4.07 ? 1113 ILE A CB 1 +131 ATOM C CG1 . ILE A 1 18 ? 4.146 -5.692 5.760 1.00 4.72 ? 1113 ILE A CG1 1 +132 ATOM C CG2 . ILE A 1 18 ? 3.120 -3.634 6.745 1.00 4.96 ? 1113 ILE A CG2 1 +133 ATOM C CD1 . ILE A 1 18 ? 5.502 -5.548 6.364 1.00 5.37 ? 1113 ILE A CD1 1 +134 ATOM C C . ILE A 1 18 ? 2.610 -5.121 3.276 1.00 4.19 ? 1113 ILE A C 1 +135 ATOM O O . ILE A 1 18 ? 2.382 -6.299 3.031 1.00 6.39 ? 1113 ILE A O 1 +136 ATOM N N . SER A 1 19 ? 3.181 -4.321 2.400 1.00 4.26 ? 1114 SER A N 1 +137 ATOM C CA . SER A 1 19 ? 3.828 -4.805 1.194 1.00 4.38 ? 1114 SER A CA 1 +138 ATOM C CB . SER A 1 19 ? 3.443 -3.971 -0.004 1.00 7.05 ? 1114 SER A CB 1 +139 ATOM O OG . SER A 1 19 ? 2.055 -3.698 0.049 1.00 13.82 ? 1114 SER A OG 1 +140 ATOM C C . SER A 1 19 ? 5.318 -4.687 1.403 1.00 4.21 ? 1114 SER A C 1 +141 ATOM O O . SER A 1 19 ? 5.786 -3.788 2.075 1.00 4.28 ? 1114 SER A O 1 +142 ATOM N N . ILE A 1 20 ? 6.054 -5.590 0.768 1.00 3.73 ? 1115 ILE A N 1 +143 ATOM C CA . ILE A 1 20 ? 7.500 -5.649 0.863 1.00 4.64 ? 1115 ILE A CA 1 +144 ATOM C CB . ILE A 1 20 ? 7.995 -6.820 1.728 1.00 4.72 ? 1115 ILE A CB 1 +145 ATOM C CG1 . ILE A 1 20 ? 7.474 -8.164 1.202 1.00 6.00 ? 1115 ILE A CG1 1 +146 ATOM C CG2 . ILE A 1 20 ? 7.560 -6.588 3.167 1.00 5.43 ? 1115 ILE A CG2 1 +147 ATOM C CD1 . ILE A 1 20 ? 8.078 -9.336 1.807 1.00 6.45 ? 1115 ILE A CD1 1 +148 ATOM C C . ILE A 1 20 ? 8.137 -5.672 -0.508 1.00 4.28 ? 1115 ILE A C 1 +149 ATOM O O . ILE A 1 20 ? 7.523 -6.110 -1.470 1.00 5.73 ? 1115 ILE A O 1 +150 ATOM N N . ARG A 1 21 ? 9.385 -5.244 -0.545 1.00 4.38 ? 1116 ARG A N 1 +151 ATOM C CA . ARG A 1 21 ? 10.212 -5.318 -1.739 1.00 4.85 ? 1116 ARG A CA 1 +152 ATOM C CB . ARG A 1 21 ? 10.323 -3.958 -2.397 1.00 5.53 ? 1116 ARG A CB 1 +153 ATOM C CG . ARG A 1 21 ? 10.950 -2.942 -1.533 1.00 5.79 ? 1116 ARG A CG 1 +154 ATOM C CD . ARG A 1 21 ? 11.119 -1.567 -2.223 1.00 7.27 ? 1116 ARG A CD 1 +155 ATOM N NE . ARG A 1 21 ? 11.665 -0.566 -1.337 1.00 6.97 ? 1116 ARG A NE 1 +156 ATOM C CZ . ARG A 1 21 ? 12.948 -0.446 -1.042 1.00 6.16 ? 1116 ARG A CZ 1 +157 ATOM N NH1 . ARG A 1 21 ? 13.865 -1.206 -1.618 1.00 7.96 ? 1116 ARG A NH1 1 +158 ATOM N NH2 . ARG A 1 21 ? 13.323 0.430 -0.118 1.00 6.29 ? 1116 ARG A NH2 1 +159 ATOM C C . ARG A 1 21 ? 11.583 -5.785 -1.313 1.00 4.79 ? 1116 ARG A C 1 +160 ATOM O O . ARG A 1 21 ? 11.949 -5.744 -0.141 1.00 5.70 ? 1116 ARG A O 1 +161 ATOM N N . GLY A 1 22 ? 12.385 -6.147 -2.305 1.00 5.39 ? 1117 GLY A N 1 +162 ATOM C CA . GLY A 1 22 ? 13.782 -6.483 -2.113 1.00 6.30 ? 1117 GLY A CA 1 +163 ATOM C C . GLY A 1 22 ? 14.000 -7.967 -2.096 1.00 7.38 ? 1117 GLY A C 1 +164 ATOM O O . GLY A 1 22 ? 13.265 -8.724 -2.723 1.00 11.52 ? 1117 GLY A O 1 +165 ATOM N N . GLY A 1 23 ? 15.001 -8.399 -1.350 1.00 7.98 ? 1118 GLY A N 1 +166 ATOM C CA . GLY A 1 23 ? 15.405 -9.791 -1.426 1.00 8.40 ? 1118 GLY A CA 1 +167 ATOM C C . GLY A 1 23 ? 16.489 -10.062 -2.460 1.00 8.04 ? 1118 GLY A C 1 +168 ATOM O O . GLY A 1 23 ? 17.151 -9.140 -2.940 1.00 7.83 ? 1118 GLY A O 1 +169 ATOM N N . ALA A 1 24 ? 16.746 -11.353 -2.699 1.00 9.80 ? 1119 ALA A N 1 +170 ATOM C CA . ALA A 1 24 ? 17.800 -11.795 -3.589 1.00 9.92 ? 1119 ALA A CA 1 +171 ATOM C CB . ALA A 1 24 ? 17.780 -13.301 -3.707 1.00 11.91 ? 1119 ALA A CB 1 +172 ATOM C C . ALA A 1 24 ? 17.637 -11.140 -4.962 1.00 8.95 ? 1119 ALA A C 1 +173 ATOM O O . ALA A 1 24 ? 16.547 -11.041 -5.480 1.00 10.16 ? 1119 ALA A O 1 +174 ATOM N N . ARG A 1 25 ? 18.747 -10.650 -5.504 1.00 7.54 ? 1120 ARG A N 1 +175 ATOM C CA . ARG A 1 25 ? 18.727 -9.997 -6.798 1.00 7.69 ? 1120 ARG A CA 1 +176 ATOM C CB . ARG A 1 25 ? 19.716 -8.834 -6.788 1.00 9.65 ? 1120 ARG A CB 1 +177 ATOM C CG . ARG A 1 25 ? 19.161 -7.676 -5.963 1.00 10.19 ? 1120 ARG A CG 1 +178 ATOM C CD . ARG A 1 25 ? 20.011 -6.450 -6.082 1.00 11.04 ? 1120 ARG A CD 1 +179 ATOM N NE . ARG A 1 25 ? 19.561 -5.472 -5.089 1.00 11.64 ? 1120 ARG A NE 1 +180 ATOM C CZ . ARG A 1 25 ? 19.173 -4.234 -5.334 1.00 16.19 ? 1120 ARG A CZ 1 +181 ATOM N NH1 . ARG A 1 25 ? 19.361 -3.664 -6.510 1.00 22.51 ? 1120 ARG A NH1 1 +182 ATOM N NH2 . ARG A 1 25 ? 18.630 -3.528 -4.351 1.00 18.69 ? 1120 ARG A NH2 1 +183 ATOM C C . ARG A 1 25 ? 19.048 -10.998 -7.900 1.00 9.87 ? 1120 ARG A C 1 +184 ATOM O O . ARG A 1 25 ? 19.624 -12.055 -7.661 1.00 12.25 ? 1120 ARG A O 1 +185 ATOM N N . GLY A 1 26 ? 18.658 -10.637 -9.120 1.00 9.58 ? 1121 GLY A N 1 +186 ATOM C CA . GLY A 1 26 ? 18.945 -11.426 -10.302 1.00 9.34 ? 1121 GLY A CA 1 +187 ATOM C C . GLY A 1 26 ? 20.174 -10.926 -11.056 1.00 8.46 ? 1121 GLY A C 1 +188 ATOM O O . GLY A 1 26 ? 21.191 -10.462 -10.518 1.00 8.31 ? 1121 GLY A O 1 +189 ATOM N N . HIS A 1 27 ? 20.033 -10.920 -12.384 1.00 7.51 ? 1122 HIS A N 1 +190 ATOM C CA . HIS A 1 27 ? 21.162 -10.691 -13.265 1.00 5.93 ? 1122 HIS A CA 1 +191 ATOM C CB . HIS A 1 27 ? 20.930 -11.371 -14.610 1.00 5.78 ? 1122 HIS A CB 1 +192 ATOM C CG . HIS A 1 27 ? 20.770 -12.862 -14.511 1.00 5.21 ? 1122 HIS A CG 1 +193 ATOM N ND1 . HIS A 1 27 ? 20.092 -13.560 -15.446 1.00 5.62 ? 1122 HIS A ND1 1 +194 ATOM C CE1 . HIS A 1 27 ? 20.108 -14.832 -15.078 1.00 5.99 ? 1122 HIS A CE1 1 +195 ATOM N NE2 . HIS A 1 27 ? 20.735 -14.961 -13.927 1.00 5.70 ? 1122 HIS A NE2 1 +196 ATOM C CD2 . HIS A 1 27 ? 21.168 -13.731 -13.562 1.00 6.05 ? 1122 HIS A CD2 1 +197 ATOM C C . HIS A 1 27 ? 21.546 -9.226 -13.436 1.00 6.80 ? 1122 HIS A C 1 +198 ATOM O O . HIS A 1 27 ? 22.550 -8.946 -14.084 1.00 7.73 ? 1122 HIS A O 1 +199 ATOM N N . ALA A 1 28 ? 20.802 -8.315 -12.807 1.00 5.18 ? 1123 ALA A N 1 +200 ATOM C CA . ALA A 1 28 ? 21.241 -6.936 -12.695 1.00 5.38 ? 1123 ALA A CA 1 +201 ATOM C CB . ALA A 1 28 ? 20.124 -5.947 -12.846 1.00 6.35 ? 1123 ALA A CB 1 +202 ATOM C C . ALA A 1 28 ? 22.008 -6.689 -11.404 1.00 5.99 ? 1123 ALA A C 1 +203 ATOM O O . ALA A 1 28 ? 22.582 -5.600 -11.254 1.00 8.02 ? 1123 ALA A O 1 +204 ATOM N N . GLY A 1 29 ? 21.988 -7.636 -10.498 1.00 6.34 ? 1124 GLY A N 1 +205 ATOM C CA . GLY A 1 29 ? 22.668 -7.496 -9.219 1.00 6.51 ? 1124 GLY A CA 1 +206 ATOM C C . GLY A 1 29 ? 24.143 -7.817 -9.291 1.00 7.19 ? 1124 GLY A C 1 +207 ATOM O O . GLY A 1 29 ? 24.694 -8.059 -10.336 1.00 7.05 ? 1124 GLY A O 1 +208 ATOM N N . ASN A 1 30 ? 24.769 -7.867 -8.126 1.00 6.47 ? 1125 ASN A N 1 +209 ATOM C CA . ASN A 1 30 ? 26.201 -8.072 -7.986 1.00 6.72 ? 1125 ASN A CA 1 +210 ATOM C CB . ASN A 1 30 ? 26.872 -6.811 -7.591 1.00 7.89 ? 1125 ASN A CB 1 +211 ATOM C CG . ASN A 1 30 ? 28.347 -6.984 -7.434 1.00 8.11 ? 1125 ASN A CG 1 +212 ATOM O OD1 . ASN A 1 30 ? 28.911 -8.006 -7.685 1.00 8.90 ? 1125 ASN A OD1 1 +213 ATOM N ND2 . ASN A 1 30 ? 28.980 -5.941 -6.994 1.00 10.89 ? 1125 ASN A ND2 1 +214 ATOM C C . ASN A 1 30 ? 26.419 -9.115 -6.905 1.00 7.47 ? 1125 ASN A C 1 +215 ATOM O O . ASN A 1 30 ? 26.493 -8.789 -5.703 1.00 7.56 ? 1125 ASN A O 1 +216 ATOM N N . PRO A 1 31 ? 26.601 -10.389 -7.270 1.00 7.85 ? 1126 PRO A N 1 +217 ATOM C CA . PRO A 1 31 ? 26.867 -11.438 -6.287 1.00 7.79 ? 1126 PRO A CA 1 +218 ATOM C CB . PRO A 1 31 ? 26.948 -12.711 -7.098 1.00 9.49 ? 1126 PRO A CB 1 +219 ATOM C CG . PRO A 1 31 ? 26.094 -12.411 -8.346 1.00 10.22 ? 1126 PRO A CG 1 +220 ATOM C CD . PRO A 1 31 ? 26.350 -10.933 -8.619 1.00 7.49 ? 1126 PRO A CD 1 +221 ATOM C C . PRO A 1 31 ? 28.129 -11.252 -5.455 1.00 7.57 ? 1126 PRO A C 1 +222 ATOM O O . PRO A 1 31 ? 28.213 -11.822 -4.359 1.00 9.12 ? 1126 PRO A O 1 +223 ATOM N N . ARG A 1 32 ? 29.069 -10.420 -5.910 1.00 7.29 ? 1127 ARG A N 1 +224 ATOM C CA . ARG A 1 32 ? 30.235 -10.075 -5.109 1.00 8.34 ? 1127 ARG A CA 1 +225 ATOM C CB . ARG A 1 32 ? 31.251 -9.334 -5.975 1.00 8.43 ? 1127 ARG A CB 1 +226 ATOM C CG . ARG A 1 32 ? 31.862 -10.256 -7.038 1.00 9.53 ? 1127 ARG A CG 1 +227 ATOM C CD . ARG A 1 32 ? 32.795 -9.501 -7.956 1.00 10.83 ? 1127 ARG A CD 1 +228 ATOM N NE . ARG A 1 32 ? 32.031 -8.600 -8.813 1.00 14.14 ? 1127 ARG A NE 1 +229 ATOM C CZ . ARG A 1 32 ? 32.502 -7.475 -9.350 1.00 13.19 ? 1127 ARG A CZ 1 +230 ATOM N NH1 . ARG A 1 32 ? 33.769 -7.113 -9.213 1.00 14.69 ? 1127 ARG A NH1 1 +231 ATOM N NH2 . ARG A 1 32 ? 31.668 -6.657 -9.982 1.00 19.41 ? 1127 ARG A NH2 1 +232 ATOM C C . ARG A 1 32 ? 29.868 -9.217 -3.898 1.00 7.66 ? 1127 ARG A C 1 +233 ATOM O O . ARG A 1 32 ? 30.674 -9.071 -2.963 1.00 9.70 ? 1127 ARG A O 1 +234 ATOM N N . ASP A 1 33 ? 28.687 -8.592 -3.889 1.00 7.46 ? 1128 ASP A N 1 +235 ATOM C CA . ASP A 1 33 ? 28.285 -7.705 -2.816 1.00 8.75 ? 1128 ASP A CA 1 +236 ATOM C CB . ASP A 1 33 ? 28.547 -6.279 -3.122 1.00 11.28 ? 1128 ASP A CB 1 +237 ATOM C CG . ASP A 1 33 ? 28.146 -5.409 -1.939 1.00 13.59 ? 1128 ASP A CG 1 +238 ATOM O OD1 . ASP A 1 33 ? 27.630 -5.984 -0.887 1.00 14.80 ? 1128 ASP A OD1 1 +239 ATOM O OD2 . ASP A 1 33 ? 28.273 -4.184 -2.064 1.00 17.03 ? 1128 ASP A OD2 1 +240 ATOM C C . ASP A 1 33 ? 26.807 -7.925 -2.591 1.00 9.41 ? 1128 ASP A C 1 +241 ATOM O O . ASP A 1 33 ? 25.975 -7.203 -3.142 1.00 9.59 ? 1128 ASP A O 1 +242 ATOM N N . PRO A 1 34 ? 26.455 -8.950 -1.802 1.00 10.08 ? 1129 PRO A N 1 +243 ATOM C CA . PRO A 1 34 ? 25.054 -9.282 -1.583 1.00 10.85 ? 1129 PRO A CA 1 +244 ATOM C CB . PRO A 1 34 ? 25.133 -10.749 -1.167 1.00 13.59 ? 1129 PRO A CB 1 +245 ATOM C CG . PRO A 1 34 ? 26.460 -10.837 -0.386 1.00 13.28 ? 1129 PRO A CG 1 +246 ATOM C CD . PRO A 1 34 ? 27.386 -9.908 -1.151 1.00 10.82 ? 1129 PRO A CD 1 +247 ATOM C C . PRO A 1 34 ? 24.357 -8.437 -0.529 1.00 11.25 ? 1129 PRO A C 1 +248 ATOM O O . PRO A 1 34 ? 23.250 -8.791 -0.111 1.00 13.21 ? 1129 PRO A O 1 +249 ATOM N N . THR A 1 35 ? 24.954 -7.306 -0.112 1.00 8.98 ? 1130 THR A N 1 +250 ATOM C CA . THR A 1 35 ? 24.393 -6.539 0.995 1.00 10.06 ? 1130 THR A CA 1 +251 ATOM C CB . THR A 1 35 ? 25.450 -5.735 1.711 1.00 12.93 ? 1130 THR A CB 1 +252 ATOM O OG1 . THR A 1 35 ? 25.894 -4.718 0.798 1.00 14.40 ? 1130 THR A OG1 1 +253 ATOM C CG2 . THR A 1 35 ? 26.579 -6.617 2.223 1.00 16.05 ? 1130 THR A CG2 1 +254 ATOM C C . THR A 1 35 ? 23.249 -5.627 0.566 1.00 10.14 ? 1130 THR A C 1 +255 ATOM O O . THR A 1 35 ? 22.636 -4.945 1.395 1.00 12.18 ? 1130 THR A O 1 +256 ATOM N N . ASP A 1 36 ? 22.910 -5.636 -0.724 1.00 10.16 ? 1131 ASP A N 1 +257 ATOM C CA . ASP A 1 36 ? 21.790 -4.856 -1.213 1.00 9.51 ? 1131 ASP A CA 1 +258 ATOM C CB . ASP A 1 36 ? 22.176 -4.121 -2.489 1.00 9.69 ? 1131 ASP A CB 1 +259 ATOM C CG . ASP A 1 36 ? 22.585 -5.030 -3.647 1.00 9.49 ? 1131 ASP A CG 1 +260 ATOM O OD1 . ASP A 1 36 ? 22.545 -6.268 -3.470 1.00 9.73 ? 1131 ASP A OD1 1 +261 ATOM O OD2 . ASP A 1 36 ? 22.911 -4.490 -4.731 1.00 12.18 ? 1131 ASP A OD2 1 +262 ATOM C C . ASP A 1 36 ? 20.571 -5.744 -1.418 1.00 9.24 ? 1131 ASP A C 1 +263 ATOM O O . ASP A 1 36 ? 19.654 -5.317 -2.116 1.00 11.18 ? 1131 ASP A O 1 +264 ATOM N N . GLU A 1 37 ? 20.530 -6.902 -0.759 1.00 8.48 ? 1132 GLU A N 1 +265 ATOM C CA . GLU A 1 37 ? 19.417 -7.825 -0.860 1.00 8.58 ? 1132 GLU A CA 1 +266 ATOM C CB . GLU A 1 37 ? 19.967 -9.209 -1.100 1.00 10.51 ? 1132 GLU A CB 1 +267 ATOM C CG . GLU A 1 37 ? 20.647 -9.374 -2.450 1.00 10.31 ? 1132 GLU A CG 1 +268 ATOM C CD . GLU A 1 37 ? 21.140 -10.744 -2.753 1.00 13.28 ? 1132 GLU A CD 1 +269 ATOM O OE1 . GLU A 1 37 ? 21.350 -11.529 -1.803 1.00 15.22 ? 1132 GLU A OE1 1 +270 ATOM O OE2 . GLU A 1 37 ? 21.252 -11.052 -3.963 1.00 12.87 ? 1132 GLU A OE2 1 +271 ATOM C C . GLU A 1 37 ? 18.450 -7.821 0.322 1.00 8.13 ? 1132 GLU A C 1 +272 ATOM O O . GLU A 1 37 ? 17.656 -8.728 0.499 1.00 9.57 ? 1132 GLU A O 1 +273 ATOM N N . GLY A 1 38 ? 18.454 -6.732 1.050 1.00 7.40 ? 1133 GLY A N 1 +274 ATOM C CA . GLY A 1 38 ? 17.522 -6.565 2.154 1.00 7.82 ? 1133 GLY A CA 1 +275 ATOM C C . GLY A 1 38 ? 16.071 -6.462 1.704 1.00 6.23 ? 1133 GLY A C 1 +276 ATOM O O . GLY A 1 38 ? 15.776 -6.152 0.539 1.00 6.39 ? 1133 GLY A O 1 +277 ATOM N N . ILE A 1 39 ? 15.197 -6.774 2.626 1.00 5.00 ? 1134 ILE A N 1 +278 ATOM C CA . ILE A 1 39 ? 13.767 -6.668 2.433 1.00 4.77 ? 1134 ILE A CA 1 +279 ATOM C CB . ILE A 1 39 ? 13.053 -7.860 3.026 1.00 6.05 ? 1134 ILE A CB 1 +280 ATOM C CG1 . ILE A 1 39 ? 13.491 -9.160 2.361 1.00 8.97 ? 1134 ILE A CG1 1 +281 ATOM C CG2 . ILE A 1 39 ? 11.527 -7.677 2.947 1.00 6.19 ? 1134 ILE A CG2 1 +282 ATOM C CD1 . ILE A 1 39 ? 13.195 -9.249 1.122 1.00 15.49 ? 1134 ILE A CD1 1 +283 ATOM C C . ILE A 1 39 ? 13.324 -5.389 3.127 1.00 4.23 ? 1134 ILE A C 1 +284 ATOM O O . ILE A 1 39 ? 13.717 -5.145 4.263 1.00 4.74 ? 1134 ILE A O 1 +285 ATOM N N . PHE A 1 40 ? 12.512 -4.587 2.448 1.00 3.68 ? 1135 PHE A N 1 +286 ATOM C CA . PHE A 1 40 ? 12.034 -3.320 2.933 1.00 3.64 ? 1135 PHE A CA 1 +287 ATOM C CB . PHE A 1 40 ? 12.654 -2.154 2.154 1.00 4.23 ? 1135 PHE A CB 1 +288 ATOM C CG . PHE A 1 40 ? 14.150 -2.089 2.312 1.00 4.65 ? 1135 PHE A CG 1 +289 ATOM C CD1 . PHE A 1 40 ? 14.975 -2.839 1.516 1.00 5.95 ? 1135 PHE A CD1 1 +290 ATOM C CD2 . PHE A 1 40 ? 14.715 -1.331 3.287 1.00 5.13 ? 1135 PHE A CD2 1 +291 ATOM C CE1 . PHE A 1 40 ? 16.371 -2.779 1.655 1.00 6.93 ? 1135 PHE A CE1 1 +292 ATOM C CE2 . PHE A 1 40 ? 16.107 -1.297 3.446 1.00 6.24 ? 1135 PHE A CE2 1 +293 ATOM C CZ . PHE A 1 40 ? 16.917 -2.045 2.611 1.00 6.53 ? 1135 PHE A CZ 1 +294 ATOM C C . PHE A 1 40 ? 10.531 -3.235 2.819 1.00 3.58 ? 1135 PHE A C 1 +295 ATOM O O . PHE A 1 40 ? 9.942 -3.779 1.907 1.00 4.19 ? 1135 PHE A O 1 +296 ATOM N N . ILE A 1 41 ? 9.933 -2.498 3.735 1.00 3.36 ? 1136 ILE A N 1 +297 ATOM C CA . ILE A 1 41 ? 8.504 -2.240 3.668 1.00 3.48 ? 1136 ILE A CA 1 +298 ATOM C CB . ILE A 1 41 ? 7.962 -1.719 5.008 1.00 3.42 ? 1136 ILE A CB 1 +299 ATOM C CG1 . ILE A 1 41 ? 8.268 -2.722 6.113 1.00 4.32 ? 1136 ILE A CG1 1 +300 ATOM C CG2 . ILE A 1 41 ? 6.491 -1.405 4.897 1.00 3.75 ? 1136 ILE A CG2 1 +301 ATOM C CD1 . ILE A 1 41 ? 7.638 -2.359 7.454 1.00 5.46 ? 1136 ILE A CD1 1 +302 ATOM C C . ILE A 1 41 ? 8.242 -1.223 2.564 1.00 4.32 ? 1136 ILE A C 1 +303 ATOM O O . ILE A 1 41 ? 8.801 -0.126 2.594 1.00 4.29 ? 1136 ILE A O 1 +304 ATOM N N . SER A 1 42 ? 7.361 -1.586 1.629 1.00 3.71 ? 1137 SER A N 1 +305 ATOM C CA . SER A 1 42 ? 7.042 -0.706 0.518 1.00 5.36 ? 1137 SER A CA 1 +306 ATOM C CB . SER A 1 42 ? 7.213 -1.423 -0.807 1.00 6.24 ? 1137 SER A CB 1 +307 ATOM O OG . SER A 1 42 ? 6.366 -2.539 -0.774 1.00 7.35 ? 1137 SER A OG 1 +308 ATOM C C . SER A 1 42 ? 5.652 -0.090 0.612 1.00 5.07 ? 1137 SER A C 1 +309 ATOM O O . SER A 1 42 ? 5.413 0.927 -0.035 1.00 7.02 ? 1137 SER A O 1 +310 ATOM N N . LYS A 1 43 ? 4.758 -0.632 1.432 1.00 4.43 ? 1138 LYS A N 1 +311 ATOM C CA . LYS A 1 43 ? 3.429 -0.083 1.628 1.00 5.78 ? 1138 LYS A CA 1 +312 ATOM C CB . LYS A 1 43 ? 2.488 -0.574 0.527 1.00 7.74 ? 1138 LYS A CB 1 +313 ATOM C CG . LYS A 1 43 ? 2.815 -0.143 -0.887 1.00 16.09 ? 1138 LYS A CG 1 +314 ATOM C CD . LYS A 1 43 ? 1.710 -0.543 -1.855 1.00 20.47 ? 1138 LYS A CD 1 +315 ATOM C CE . LYS A 1 43 ? 2.021 -0.187 -3.279 1.00 24.71 ? 1138 LYS A CE 1 +316 ATOM N NZ . LYS A 1 43 ? 1.000 -0.783 -4.188 1.00 29.55 ? 1138 LYS A NZ 1 +317 ATOM C C . LYS A 1 43 ? 2.958 -0.533 3.004 1.00 4.96 ? 1138 LYS A C 1 +318 ATOM O O . LYS A 1 43 ? 3.232 -1.659 3.428 1.00 4.79 ? 1138 LYS A O 1 +319 ATOM N N . VAL A 1 44 ? 2.209 0.350 3.662 1.00 4.28 ? 1139 VAL A N 1 +320 ATOM C CA . VAL A 1 44 ? 1.476 0.012 4.860 1.00 3.86 ? 1139 VAL A CA 1 +321 ATOM C CB . VAL A 1 44 ? 1.956 0.802 6.059 1.00 4.21 ? 1139 VAL A CB 1 +322 ATOM C CG1 . VAL A 1 44 ? 1.112 0.474 7.282 1.00 4.78 ? 1139 VAL A CG1 1 +323 ATOM C CG2 . VAL A 1 44 ? 3.409 0.548 6.325 1.00 4.57 ? 1139 VAL A CG2 1 +324 ATOM C C . VAL A 1 44 ? 0.018 0.290 4.550 1.00 4.50 ? 1139 VAL A C 1 +325 ATOM O O . VAL A 1 44 ? -0.372 1.425 4.368 1.00 5.05 ? 1139 VAL A O 1 +326 ATOM N N . SER A 1 45 ? -0.833 -0.711 4.591 1.00 4.33 ? 1140 SER A N 1 +327 ATOM C CA . SER A 1 45 ? -2.247 -0.530 4.370 1.00 5.45 ? 1140 SER A CA 1 +328 ATOM C CB . SER A 1 45 ? -2.885 -1.878 4.191 1.00 8.65 ? 1140 SER A CB 1 +329 ATOM O OG . SER A 1 45 ? -4.275 -1.755 4.066 1.00 13.99 ? 1140 SER A OG 1 +330 ATOM C C . SER A 1 45 ? -2.874 0.193 5.545 1.00 4.92 ? 1140 SER A C 1 +331 ATOM O O . SER A 1 45 ? -2.743 -0.269 6.666 1.00 5.30 ? 1140 SER A O 1 +332 ATOM N N . PRO A 1 46 ? -3.604 1.308 5.365 1.00 5.37 ? 1141 PRO A N 1 +333 ATOM C CA . PRO A 1 46 ? -4.111 2.026 6.532 1.00 6.00 ? 1141 PRO A CA 1 +334 ATOM C CB . PRO A 1 46 ? -4.798 3.266 5.924 1.00 6.88 ? 1141 PRO A CB 1 +335 ATOM C CG . PRO A 1 46 ? -4.013 3.486 4.715 1.00 8.52 ? 1141 PRO A CG 1 +336 ATOM C CD . PRO A 1 46 ? -3.733 2.113 4.137 1.00 6.43 ? 1141 PRO A CD 1 +337 ATOM C C . PRO A 1 46 ? -5.038 1.198 7.408 1.00 5.37 ? 1141 PRO A C 1 +338 ATOM O O . PRO A 1 46 ? -5.091 1.383 8.616 1.00 6.97 ? 1141 PRO A O 1 +339 ATOM N N . THR A 1 47 ? -5.814 0.304 6.810 1.00 4.36 ? 1142 THR A N 1 +340 ATOM C CA . THR A 1 47 ? -6.779 -0.470 7.569 1.00 5.03 ? 1142 THR A CA 1 +341 ATOM C CB . THR A 1 47 ? -8.122 -0.660 6.828 1.00 5.23 ? 1142 THR A CB 1 +342 ATOM O OG1 . THR A 1 47 ? -7.951 -1.459 5.697 1.00 7.03 ? 1142 THR A OG1 1 +343 ATOM C CG2 . THR A 1 47 ? -8.805 0.610 6.510 1.00 5.70 ? 1142 THR A CG2 1 +344 ATOM C C . THR A 1 47 ? -6.260 -1.842 7.991 1.00 4.68 ? 1142 THR A C 1 +345 ATOM O O . THR A 1 47 ? -6.965 -2.565 8.705 1.00 6.25 ? 1142 THR A O 1 +346 ATOM N N . GLY A 1 48 ? -5.055 -2.202 7.575 1.00 3.75 ? 1143 GLY A N 1 +347 ATOM C CA . GLY A 1 48 ? -4.464 -3.448 8.013 1.00 3.87 ? 1143 GLY A CA 1 +348 ATOM C C . GLY A 1 48 ? -3.809 -3.313 9.381 1.00 3.24 ? 1143 GLY A C 1 +349 ATOM O O . GLY A 1 48 ? -3.760 -2.250 9.980 1.00 3.46 ? 1143 GLY A O 1 +350 ATOM N N . ALA A 1 49 ? -3.280 -4.411 9.886 1.00 3.00 ? 1144 ALA A N 1 +351 ATOM C CA . ALA A 1 49 ? -2.833 -4.462 11.260 1.00 3.03 ? 1144 ALA A CA 1 +352 ATOM C CB . ALA A 1 49 ? -2.480 -5.890 11.639 1.00 3.05 ? 1144 ALA A CB 1 +353 ATOM C C . ALA A 1 49 ? -1.687 -3.504 11.536 1.00 2.58 ? 1144 ALA A C 1 +354 ATOM O O . ALA A 1 49 ? -1.658 -2.822 12.553 1.00 3.00 ? 1144 ALA A O 1 +355 ATOM N N . ALA A 1 50 ? -0.721 -3.445 10.621 1.00 2.67 ? 1145 ALA A N 1 +356 ATOM C CA . ALA A 1 50 ? 0.399 -2.536 10.784 1.00 3.00 ? 1145 ALA A CA 1 +357 ATOM C CB . ALA A 1 50 ? 1.429 -2.777 9.701 1.00 3.21 ? 1145 ALA A CB 1 +358 ATOM C C . ALA A 1 50 ? -0.063 -1.083 10.779 1.00 2.60 ? 1145 ALA A C 1 +359 ATOM O O . ALA A 1 50 ? 0.429 -0.273 11.560 1.00 3.59 ? 1145 ALA A O 1 +360 ATOM N N . GLY A 1 51 ? -1.016 -0.774 9.913 1.00 3.09 ? 1146 GLY A N 1 +361 ATOM C CA . GLY A 1 51 ? -1.546 0.571 9.835 1.00 3.65 ? 1146 GLY A CA 1 +362 ATOM C C . GLY A 1 51 ? -2.277 0.945 11.109 1.00 3.34 ? 1146 GLY A C 1 +363 ATOM O O . GLY A 1 51 ? -2.060 2.045 11.643 1.00 5.13 ? 1146 GLY A O 1 +364 ATOM N N . ARG A 1 52 ? -3.062 0.042 11.661 1.00 3.49 ? 1147 ARG A N 1 +365 ATOM C CA . ARG A 1 52 ? -3.825 0.305 12.862 1.00 3.86 ? 1147 ARG A CA 1 +366 ATOM C CB . ARG A 1 52 ? -4.784 -0.875 13.187 1.00 4.44 ? 1147 ARG A CB 1 +367 ATOM C CG . ARG A 1 52 ? -5.830 -1.080 12.124 1.00 4.20 ? 1147 ARG A CG 1 +368 ATOM C CD . ARG A 1 52 ? -6.901 -2.023 12.586 1.00 5.30 ? 1147 ARG A CD 1 +369 ATOM N NE . ARG A 1 52 ? -6.396 -3.311 12.987 1.00 6.15 ? 1147 ARG A NE 1 +370 ATOM C CZ . ARG A 1 52 ? -6.340 -4.401 12.244 1.00 4.21 ? 1147 ARG A CZ 1 +371 ATOM N NH1 . ARG A 1 52 ? -6.642 -4.383 10.961 1.00 4.27 ? 1147 ARG A NH1 1 +372 ATOM N NH2 . ARG A 1 52 ? -5.928 -5.514 12.795 1.00 5.61 ? 1147 ARG A NH2 1 +373 ATOM C C . ARG A 1 52 ? -2.905 0.511 14.044 1.00 3.58 ? 1147 ARG A C 1 +374 ATOM O O . ARG A 1 52 ? -3.147 1.357 14.914 1.00 4.53 ? 1147 ARG A O 1 +375 ATOM N N . ASP A 1 53 ? -1.823 -0.266 14.121 1.00 3.32 ? 1148 ASP A N 1 +376 ATOM C CA . ASP A 1 53 ? -0.853 -0.150 15.203 1.00 3.23 ? 1148 ASP A CA 1 +377 ATOM C CB . ASP A 1 53 ? 0.074 -1.340 15.110 1.00 3.38 ? 1148 ASP A CB 1 +378 ATOM C CG . ASP A 1 53 ? 1.304 -1.276 15.985 1.00 4.11 ? 1148 ASP A CG 1 +379 ATOM O OD1 . ASP A 1 53 ? 2.279 -0.628 15.585 1.00 4.02 ? 1148 ASP A OD1 1 +380 ATOM O OD2 . ASP A 1 53 ? 1.269 -1.833 17.091 1.00 4.95 ? 1148 ASP A OD2 1 +381 ATOM C C . ASP A 1 53 ? -0.128 1.192 15.126 1.00 3.36 ? 1148 ASP A C 1 +382 ATOM O O . ASP A 1 53 ? 0.208 1.791 16.153 1.00 4.04 ? 1148 ASP A O 1 +383 ATOM N N . GLY A 1 54 ? 0.173 1.671 13.937 1.00 3.41 ? 1149 GLY A N 1 +384 ATOM C CA . GLY A 1 54 ? 0.690 3.007 13.766 1.00 3.69 ? 1149 GLY A CA 1 +385 ATOM C C . GLY A 1 54 ? 2.198 3.144 13.747 1.00 3.38 ? 1149 GLY A C 1 +386 ATOM O O . GLY A 1 54 ? 2.686 4.216 13.402 1.00 4.82 ? 1149 GLY A O 1 +387 ATOM N N . ARG A 1 55 ? 2.939 2.111 14.108 1.00 3.17 ? 1150 ARG A N 1 +388 ATOM C CA . ARG A 1 55 ? 4.379 2.260 14.241 1.00 3.65 ? 1150 ARG A CA 1 +389 ATOM C CB . ARG A 1 55 ? 4.930 1.307 15.306 1.00 3.48 ? 1150 ARG A CB 1 +390 ATOM C CG . ARG A 1 55 ? 4.545 1.732 16.682 1.00 3.84 ? 1150 ARG A CG 1 +391 ATOM C CD . ARG A 1 55 ? 4.999 0.785 17.739 1.00 4.59 ? 1150 ARG A CD 1 +392 ATOM N NE . ARG A 1 55 ? 4.298 -0.496 17.646 1.00 4.14 ? 1150 ARG A NE 1 +393 ATOM C CZ . ARG A 1 55 ? 4.547 -1.539 18.392 1.00 4.13 ? 1150 ARG A CZ 1 +394 ATOM N NH1 . ARG A 1 55 ? 5.529 -1.552 19.268 1.00 4.53 ? 1150 ARG A NH1 1 +395 ATOM N NH2 . ARG A 1 55 ? 3.773 -2.606 18.280 1.00 4.76 ? 1150 ARG A NH2 1 +396 ATOM C C . ARG A 1 55 ? 5.109 2.034 12.921 1.00 3.46 ? 1150 ARG A C 1 +397 ATOM O O . ARG A 1 55 ? 5.991 2.827 12.565 1.00 4.58 ? 1150 ARG A O 1 +398 ATOM N N . LEU A 1 56 ? 4.807 0.960 12.179 1.00 2.81 ? 1151 LEU A N 1 +399 ATOM C CA . LEU A 1 56 ? 5.601 0.666 10.992 1.00 3.26 ? 1151 LEU A CA 1 +400 ATOM C CB . LEU A 1 56 ? 5.248 -0.698 10.469 1.00 3.16 ? 1151 LEU A CB 1 +401 ATOM C CG . LEU A 1 56 ? 5.646 -1.883 11.367 1.00 3.39 ? 1151 LEU A CG 1 +402 ATOM C CD1 . LEU A 1 56 ? 5.151 -3.189 10.750 1.00 4.23 ? 1151 LEU A CD1 1 +403 ATOM C CD2 . LEU A 1 56 ? 7.120 -1.967 11.596 1.00 4.21 ? 1151 LEU A CD2 1 +404 ATOM C C . LEU A 1 56 ? 5.365 1.705 9.918 1.00 3.49 ? 1151 LEU A C 1 +405 ATOM O O . LEU A 1 56 ? 4.270 2.257 9.782 1.00 4.12 ? 1151 LEU A O 1 +406 ATOM N N . ARG A 1 57 ? 6.402 1.917 9.111 1.00 3.72 ? 1152 ARG A N 1 +407 ATOM C CA . ARG A 1 57 ? 6.394 2.873 8.010 1.00 3.77 ? 1152 ARG A CA 1 +408 ATOM C CB . ARG A 1 57 ? 7.132 4.169 8.393 1.00 5.24 ? 1152 ARG A CB 1 +409 ATOM C CG . ARG A 1 57 ? 6.459 5.012 9.424 1.00 5.90 ? 1152 ARG A CG 1 +410 ATOM C CD . ARG A 1 57 ? 5.258 5.676 8.775 1.00 6.75 ? 1152 ARG A CD 1 +411 ATOM N NE . ARG A 1 57 ? 4.563 6.565 9.698 1.00 6.11 ? 1152 ARG A NE 1 +412 ATOM C CZ . ARG A 1 57 ? 3.756 6.144 10.649 1.00 5.73 ? 1152 ARG A CZ 1 +413 ATOM N NH1 . ARG A 1 57 ? 3.517 4.870 10.829 1.00 6.25 ? 1152 ARG A NH1 1 +414 ATOM N NH2 . ARG A 1 57 ? 3.109 7.023 11.397 1.00 8.35 ? 1152 ARG A NH2 1 +415 ATOM C C . ARG A 1 57 ? 7.079 2.240 6.811 1.00 3.96 ? 1152 ARG A C 1 +416 ATOM O O . ARG A 1 57 ? 7.960 1.393 6.921 1.00 4.46 ? 1152 ARG A O 1 +417 ATOM N N . VAL A 1 58 ? 6.707 2.768 5.657 1.00 3.66 ? 1153 VAL A N 1 +418 ATOM C CA . VAL A 1 58 ? 7.475 2.559 4.454 1.00 4.42 ? 1153 VAL A CA 1 +419 ATOM C CB . VAL A 1 58 ? 6.860 3.371 3.298 1.00 4.89 ? 1153 VAL A CB 1 +420 ATOM C CG1 . VAL A 1 58 ? 7.764 3.375 2.078 1.00 5.66 ? 1153 VAL A CG1 1 +421 ATOM C CG2 . VAL A 1 58 ? 5.486 2.837 2.967 1.00 6.05 ? 1153 VAL A CG2 1 +422 ATOM C C . VAL A 1 58 ? 8.921 2.907 4.666 1.00 4.73 ? 1153 VAL A C 1 +423 ATOM O O . VAL A 1 58 ? 9.214 3.892 5.316 1.00 5.69 ? 1153 VAL A O 1 +424 ATOM N N . GLY A 1 59 ? 9.778 2.044 4.150 1.00 4.41 ? 1154 GLY A N 1 +425 ATOM C CA . GLY A 1 59 ? 11.205 2.288 4.184 1.00 5.21 ? 1154 GLY A CA 1 +426 ATOM C C . GLY A 1 59 ? 11.938 1.522 5.262 1.00 5.05 ? 1154 GLY A C 1 +427 ATOM O O . GLY A 1 59 ? 13.162 1.405 5.214 1.00 6.81 ? 1154 GLY A O 1 +428 ATOM N N . LEU A 1 60 ? 11.223 0.959 6.217 1.00 3.88 ? 1155 LEU A N 1 +429 ATOM C CA . LEU A 1 60 ? 11.886 0.160 7.217 1.00 3.89 ? 1155 LEU A CA 1 +430 ATOM C CB . LEU A 1 60 ? 10.948 -0.250 8.344 1.00 4.23 ? 1155 LEU A CB 1 +431 ATOM C CG . LEU A 1 60 ? 10.429 0.881 9.190 1.00 6.07 ? 1155 LEU A CG 1 +432 ATOM C CD1 . LEU A 1 60 ? 9.512 0.369 10.234 1.00 6.01 ? 1155 LEU A CD1 1 +433 ATOM C CD2 . LEU A 1 60 ? 11.566 1.724 9.801 1.00 10.10 ? 1155 LEU A CD2 1 +434 ATOM C C . LEU A 1 60 ? 12.453 -1.109 6.600 1.00 4.10 ? 1155 LEU A C 1 +435 ATOM O O . LEU A 1 60 ? 11.840 -1.747 5.745 1.00 4.45 ? 1155 LEU A O 1 +436 ATOM N N . ARG A 1 61 ? 13.646 -1.477 7.045 1.00 4.11 ? 1156 ARG A N 1 +437 ATOM C CA . ARG A 1 61 ? 14.255 -2.758 6.726 1.00 4.61 ? 1156 ARG A CA 1 +438 ATOM C CB . ARG A 1 61 ? 15.768 -2.639 6.998 1.00 6.20 ? 1156 ARG A CB 1 +439 ATOM C CG . ARG A 1 61 ? 16.663 -3.871 6.958 1.00 8.29 ? 1156 ARG A CG 1 +440 ATOM C CD . ARG A 1 61 ? 16.957 -4.237 5.566 1.00 9.76 ? 1156 ARG A CD 1 +441 ATOM N NE . ARG A 1 61 ? 17.854 -5.393 5.538 1.00 7.36 ? 1156 ARG A NE 1 +442 ATOM C CZ . ARG A 1 61 ? 19.162 -5.396 5.345 1.00 6.69 ? 1156 ARG A CZ 1 +443 ATOM N NH1 . ARG A 1 61 ? 19.870 -4.274 5.334 1.00 7.91 ? 1156 ARG A NH1 1 +444 ATOM N NH2 . ARG A 1 61 ? 19.770 -6.553 5.114 1.00 6.99 ? 1156 ARG A NH2 1 +445 ATOM C C . ARG A 1 61 ? 13.627 -3.824 7.614 1.00 4.37 ? 1156 ARG A C 1 +446 ATOM O O . ARG A 1 61 ? 13.519 -3.623 8.833 1.00 5.39 ? 1156 ARG A O 1 +447 ATOM N N . LEU A 1 62 ? 13.206 -4.935 7.023 1.00 3.61 ? 1157 LEU A N 1 +448 ATOM C CA . LEU A 1 62 ? 12.546 -6.006 7.731 1.00 3.73 ? 1157 LEU A CA 1 +449 ATOM C CB . LEU A 1 62 ? 11.274 -6.334 7.017 1.00 4.60 ? 1157 LEU A CB 1 +450 ATOM C CG . LEU A 1 62 ? 10.457 -7.426 7.596 1.00 4.41 ? 1157 LEU A CG 1 +451 ATOM C CD1 . LEU A 1 62 ? 9.984 -7.142 8.989 1.00 4.98 ? 1157 LEU A CD1 1 +452 ATOM C CD2 . LEU A 1 62 ? 9.259 -7.708 6.702 1.00 5.98 ? 1157 LEU A CD2 1 +453 ATOM C C . LEU A 1 62 ? 13.482 -7.212 7.735 1.00 3.26 ? 1157 LEU A C 1 +454 ATOM O O . LEU A 1 62 ? 13.780 -7.759 6.670 1.00 3.86 ? 1157 LEU A O 1 +455 ATOM N N . LEU A 1 63 ? 14.001 -7.573 8.907 1.00 2.93 ? 1158 LEU A N 1 +456 ATOM C CA . LEU A 1 63 ? 14.999 -8.618 9.064 1.00 3.38 ? 1158 LEU A CA 1 +457 ATOM C CB . LEU A 1 63 ? 16.006 -8.274 10.101 1.00 4.22 ? 1158 LEU A CB 1 +458 ATOM C CG . LEU A 1 63 ? 16.938 -7.089 9.781 1.00 5.61 ? 1158 LEU A CG 1 +459 ATOM C CD1 . LEU A 1 63 ? 17.761 -6.730 10.946 1.00 10.62 ? 1158 LEU A CD1 1 +460 ATOM C CD2 . LEU A 1 63 ? 17.859 -7.410 8.620 1.00 7.48 ? 1158 LEU A CD2 1 +461 ATOM C C . LEU A 1 63 ? 14.392 -9.974 9.398 1.00 3.24 ? 1158 LEU A C 1 +462 ATOM O O . LEU A 1 63 ? 14.917 -10.996 8.959 1.00 4.05 ? 1158 LEU A O 1 +463 ATOM N N . GLU A 1 64 ? 13.335 -9.996 10.192 1.00 2.95 ? 1159 GLU A N 1 +464 ATOM C CA . GLU A 1 64 ? 12.746 -11.224 10.665 1.00 3.20 ? 1159 GLU A CA 1 +465 ATOM C CB . GLU A 1 64 ? 13.247 -11.688 12.024 1.00 3.53 ? 1159 GLU A CB 1 +466 ATOM C CG . GLU A 1 64 ? 14.732 -11.947 12.075 1.00 4.03 ? 1159 GLU A CG 1 +467 ATOM C CD . GLU A 1 64 ? 15.244 -12.508 13.383 1.00 5.03 ? 1159 GLU A CD 1 +468 ATOM O OE1 . GLU A 1 64 ? 14.485 -12.573 14.363 1.00 5.33 ? 1159 GLU A OE1 1 +469 ATOM O OE2 . GLU A 1 64 ? 16.421 -12.922 13.398 1.00 6.60 ? 1159 GLU A OE2 1 +470 ATOM C C . GLU A 1 64 ? 11.261 -11.018 10.811 1.00 2.76 ? 1159 GLU A C 1 +471 ATOM O O . GLU A 1 64 ? 10.805 -9.916 11.112 1.00 3.23 ? 1159 GLU A O 1 +472 ATOM N N . VAL A 1 65 ? 10.516 -12.103 10.632 1.00 2.71 ? 1160 VAL A N 1 +473 ATOM C CA . VAL A 1 65 ? 9.092 -12.144 10.946 1.00 3.50 ? 1160 VAL A CA 1 +474 ATOM C CB . VAL A 1 65 ? 8.246 -12.265 9.661 1.00 4.09 ? 1160 VAL A CB 1 +475 ATOM C CG1 . VAL A 1 65 ? 6.771 -12.422 9.973 1.00 4.87 ? 1160 VAL A CG1 1 +476 ATOM C CG2 . VAL A 1 65 ? 8.444 -11.059 8.779 1.00 5.31 ? 1160 VAL A CG2 1 +477 ATOM C C . VAL A 1 65 ? 8.912 -13.365 11.826 1.00 3.36 ? 1160 VAL A C 1 +478 ATOM O O . VAL A 1 65 ? 9.359 -14.444 11.484 1.00 4.80 ? 1160 VAL A O 1 +479 ATOM N N . ASN A 1 66 ? 8.246 -13.191 12.963 1.00 3.75 ? 1161 ASN A N 1 +480 ATOM C CA . ASN A 1 66 ? 8.033 -14.279 13.898 1.00 4.45 ? 1161 ASN A CA 1 +481 ATOM C CB . ASN A 1 66 ? 6.890 -15.186 13.458 1.00 4.70 ? 1161 ASN A CB 1 +482 ATOM C CG . ASN A 1 66 ? 5.561 -14.511 13.649 1.00 4.68 ? 1161 ASN A CG 1 +483 ATOM O OD1 . ASN A 1 66 ? 5.420 -13.495 14.344 1.00 5.39 ? 1161 ASN A OD1 1 +484 ATOM N ND2 . ASN A 1 66 ? 4.526 -15.071 13.108 1.00 5.53 ? 1161 ASN A ND2 1 +485 ATOM C C . ASN A 1 66 ? 9.328 -15.035 14.192 1.00 5.50 ? 1161 ASN A C 1 +486 ATOM O O . ASN A 1 66 ? 9.354 -16.284 14.192 1.00 5.40 ? 1161 ASN A O 1 +487 ATOM N N . GLN A 1 67 ? 10.398 -14.268 14.394 1.00 5.11 ? 1162 GLN A N 1 +488 ATOM C CA . GLN A 1 67 ? 11.695 -14.748 14.822 1.00 5.83 ? 1162 GLN A CA 1 +489 ATOM C CB . GLN A 1 67 ? 11.629 -15.698 16.008 1.00 7.73 ? 1162 GLN A CB 1 +490 ATOM C CG . GLN A 1 67 ? 10.762 -15.245 17.097 1.00 11.28 ? 1162 GLN A CG 1 +491 ATOM C CD . GLN A 1 67 ? 11.177 -13.988 17.675 1.00 15.37 ? 1162 GLN A CD 1 +492 ATOM O OE1 . GLN A 1 67 ? 12.348 -13.761 17.961 1.00 16.75 ? 1162 GLN A OE1 1 +493 ATOM N NE2 . GLN A 1 67 ? 10.171 -13.133 17.911 1.00 22.39 ? 1162 GLN A NE2 1 +494 ATOM C C . GLN A 1 67 ? 12.454 -15.461 13.736 1.00 5.76 ? 1162 GLN A C 1 +495 ATOM O O . GLN A 1 67 ? 13.508 -16.026 14.043 1.00 7.27 ? 1162 GLN A O 1 +496 ATOM N N . GLN A 1 68 ? 11.990 -15.437 12.497 1.00 5.88 ? 1163 GLN A N 1 +497 ATOM C CA . GLN A 1 68 ? 12.611 -16.139 11.392 1.00 6.06 ? 1163 GLN A CA 1 +498 ATOM C CB . GLN A 1 68 ? 11.587 -16.995 10.744 1.00 7.02 ? 1163 GLN A CB 1 +499 ATOM C CG . GLN A 1 68 ? 11.135 -18.073 11.719 1.00 10.41 ? 1163 GLN A CG 1 +500 ATOM C CD . GLN A 1 68 ? 9.809 -18.649 11.366 1.00 14.10 ? 1163 GLN A CD 1 +501 ATOM O OE1 . GLN A 1 68 ? 9.698 -19.386 10.374 1.00 16.88 ? 1163 GLN A OE1 1 +502 ATOM N NE2 . GLN A 1 68 ? 8.773 -18.279 12.134 1.00 16.12 ? 1163 GLN A NE2 1 +503 ATOM C C . GLN A 1 68 ? 13.216 -15.165 10.396 1.00 4.25 ? 1163 GLN A C 1 +504 ATOM O O . GLN A 1 68 ? 12.566 -14.229 9.969 1.00 4.67 ? 1163 GLN A O 1 +505 ATOM N N . SER A 1 69 ? 14.486 -15.371 10.088 1.00 4.80 ? 1164 SER A N 1 +506 ATOM C CA . SER A 1 69 ? 15.205 -14.549 9.158 1.00 4.77 ? 1164 SER A CA 1 +507 ATOM C CB . SER A 1 69 ? 16.641 -15.015 9.017 1.00 5.35 ? 1164 SER A CB 1 +508 ATOM O OG . SER A 1 69 ? 17.328 -14.233 8.062 1.00 6.38 ? 1164 SER A OG 1 +509 ATOM C C . SER A 1 69 ? 14.552 -14.566 7.779 1.00 4.82 ? 1164 SER A C 1 +510 ATOM O O . SER A 1 69 ? 14.188 -15.619 7.239 1.00 6.10 ? 1164 SER A O 1 +511 ATOM N N . LEU A 1 70 ? 14.428 -13.408 7.166 1.00 4.80 ? 1165 LEU A N 1 +512 ATOM C CA . LEU A 1 70 ? 14.009 -13.324 5.792 1.00 5.03 ? 1165 LEU A CA 1 +513 ATOM C CB . LEU A 1 70 ? 13.322 -12.002 5.549 1.00 4.76 ? 1165 LEU A CB 1 +514 ATOM C CG . LEU A 1 70 ? 12.078 -11.729 6.367 1.00 5.05 ? 1165 LEU A CG 1 +515 ATOM C CD1 . LEU A 1 70 ? 11.386 -10.496 5.872 1.00 5.61 ? 1165 LEU A CD1 1 +516 ATOM C CD2 . LEU A 1 70 ? 11.097 -12.910 6.390 1.00 6.19 ? 1165 LEU A CD2 1 +517 ATOM C C . LEU A 1 70 ? 15.128 -13.479 4.794 1.00 5.06 ? 1165 LEU A C 1 +518 ATOM O O . LEU A 1 70 ? 14.860 -13.533 3.603 1.00 5.07 ? 1165 LEU A O 1 +519 ATOM N N . LEU A 1 71 ? 16.362 -13.605 5.251 1.00 5.34 ? 1166 LEU A N 1 +520 ATOM C CA . LEU A 1 71 ? 17.473 -13.620 4.310 1.00 6.96 ? 1166 LEU A CA 1 +521 ATOM C CB . LEU A 1 71 ? 18.791 -13.630 5.078 1.00 8.04 ? 1166 LEU A CB 1 +522 ATOM C CG . LEU A 1 71 ? 20.053 -13.553 4.178 1.00 10.18 ? 1166 LEU A CG 1 +523 ATOM C CD1 . LEU A 1 71 ? 20.131 -12.300 3.442 1.00 12.38 ? 1166 LEU A CD1 1 +524 ATOM C CD2 . LEU A 1 71 ? 21.275 -13.730 4.991 1.00 12.22 ? 1166 LEU A CD2 1 +525 ATOM C C . LEU A 1 71 ? 17.384 -14.829 3.382 1.00 6.71 ? 1166 LEU A C 1 +526 ATOM O O . LEU A 1 71 ? 17.237 -15.951 3.823 1.00 6.99 ? 1166 LEU A O 1 +527 ATOM N N . GLY A 1 72 ? 17.440 -14.529 2.074 1.00 6.67 ? 1167 GLY A N 1 +528 ATOM C CA . GLY A 1 72 ? 17.365 -15.546 1.044 1.00 7.29 ? 1167 GLY A CA 1 +529 ATOM C C . GLY A 1 72 ? 15.974 -16.094 0.789 1.00 7.46 ? 1167 GLY A C 1 +530 ATOM O O . GLY A 1 72 ? 15.821 -16.926 -0.112 1.00 7.61 ? 1167 GLY A O 1 +531 ATOM N N . LEU A 1 73 ? 14.951 -15.717 1.571 1.00 6.16 ? 1168 LEU A N 1 +532 ATOM C CA . LEU A 1 73 ? 13.629 -16.234 1.284 1.00 6.18 ? 1168 LEU A CA 1 +533 ATOM C CB . LEU A 1 73 ? 12.632 -15.933 2.406 1.00 6.23 ? 1168 LEU A CB 1 +534 ATOM C CG . LEU A 1 73 ? 12.910 -16.638 3.718 1.00 7.74 ? 1168 LEU A CG 1 +535 ATOM C CD1 . LEU A 1 73 ? 11.781 -16.425 4.702 1.00 8.93 ? 1168 LEU A CD1 1 +536 ATOM C CD2 . LEU A 1 73 ? 13.096 -18.154 3.535 1.00 10.25 ? 1168 LEU A CD2 1 +537 ATOM C C . LEU A 1 73 ? 13.107 -15.607 0.007 1.00 5.37 ? 1168 LEU A C 1 +538 ATOM O O . LEU A 1 73 ? 13.425 -14.481 -0.311 1.00 7.12 ? 1168 LEU A O 1 +539 ATOM N N . THR A 1 74 ? 12.280 -16.333 -0.721 1.00 5.67 ? 1169 THR A N 1 +540 ATOM C CA . THR A 1 74 ? 11.569 -15.740 -1.833 1.00 6.21 ? 1169 THR A CA 1 +541 ATOM C CB . THR A 1 74 ? 10.858 -16.779 -2.696 1.00 6.14 ? 1169 THR A CB 1 +542 ATOM O OG1 . THR A 1 74 ? 9.869 -17.375 -1.898 1.00 6.95 ? 1169 THR A OG1 1 +543 ATOM C CG2 . THR A 1 74 ? 11.786 -17.793 -3.285 1.00 8.51 ? 1169 THR A CG2 1 +544 ATOM C C . THR A 1 74 ? 10.568 -14.721 -1.304 1.00 5.19 ? 1169 THR A C 1 +545 ATOM O O . THR A 1 74 ? 10.134 -14.777 -0.147 1.00 5.47 ? 1169 THR A O 1 +546 ATOM N N . HIS A 1 75 ? 10.178 -13.815 -2.170 1.00 5.64 ? 1170 HIS A N 1 +547 ATOM C CA . HIS A 1 75 ? 9.152 -12.849 -1.863 1.00 5.79 ? 1170 HIS A CA 1 +548 ATOM C CB . HIS A 1 75 ? 8.830 -12.066 -3.123 1.00 6.24 ? 1170 HIS A CB 1 +549 ATOM C CG . HIS A 1 75 ? 7.823 -10.992 -2.919 1.00 6.78 ? 1170 HIS A CG 1 +550 ATOM N ND1 . HIS A 1 75 ? 6.489 -11.123 -3.157 1.00 8.36 ? 1170 HIS A ND1 1 +551 ATOM C CE1 . HIS A 1 75 ? 5.953 -9.946 -2.756 1.00 5.29 ? 1170 HIS A CE1 1 +552 ATOM N NE2 . HIS A 1 75 ? 6.864 -9.162 -2.270 1.00 9.71 ? 1170 HIS A NE2 1 +553 ATOM C CD2 . HIS A 1 75 ? 8.033 -9.824 -2.327 1.00 6.27 ? 1170 HIS A CD2 1 +554 ATOM C C . HIS A 1 75 ? 7.916 -13.558 -1.333 1.00 5.74 ? 1170 HIS A C 1 +555 ATOM O O . HIS A 1 75 ? 7.321 -13.112 -0.347 1.00 6.00 ? 1170 HIS A O 1 +556 ATOM N N . GLY A 1 76 ? 7.484 -14.619 -2.005 1.00 5.80 ? 1171 GLY A N 1 +557 ATOM C CA . GLY A 1 76 ? 6.265 -15.289 -1.620 1.00 5.92 ? 1171 GLY A CA 1 +558 ATOM C C . GLY A 1 76 ? 6.364 -15.908 -0.248 1.00 6.59 ? 1171 GLY A C 1 +559 ATOM O O . GLY A 1 76 ? 5.379 -15.959 0.484 1.00 6.66 ? 1171 GLY A O 1 +560 ATOM N N . GLU A 1 77 ? 7.530 -16.434 0.088 1.00 5.04 ? 1172 GLU A N 1 +561 ATOM C CA . GLU A 1 77 ? 7.721 -17.040 1.388 1.00 5.50 ? 1172 GLU A CA 1 +562 ATOM C CB . GLU A 1 77 ? 9.009 -17.779 1.461 1.00 5.58 ? 1172 GLU A CB 1 +563 ATOM C CG . GLU A 1 77 ? 9.013 -19.087 0.717 1.00 6.96 ? 1172 GLU A CG 1 +564 ATOM C CD . GLU A 1 77 ? 10.409 -19.652 0.582 1.00 8.54 ? 1172 GLU A CD 1 +565 ATOM O OE1 . GLU A 1 77 ? 11.227 -19.045 -0.152 1.00 8.58 ? 1172 GLU A OE1 1 +566 ATOM O OE2 . GLU A 1 77 ? 10.715 -20.655 1.263 1.00 9.13 ? 1172 GLU A OE2 1 +567 ATOM C C . GLU A 1 77 ? 7.698 -15.980 2.489 1.00 4.93 ? 1172 GLU A C 1 +568 ATOM O O . GLU A 1 77 ? 7.188 -16.197 3.602 1.00 5.46 ? 1172 GLU A O 1 +569 ATOM N N . ALA A 1 78 ? 8.256 -14.811 2.199 1.00 5.21 ? 1173 ALA A N 1 +570 ATOM C CA . ALA A 1 78 ? 8.217 -13.713 3.162 1.00 4.88 ? 1173 ALA A CA 1 +571 ATOM C CB . ALA A 1 78 ? 9.130 -12.601 2.706 1.00 5.43 ? 1173 ALA A CB 1 +572 ATOM C C . ALA A 1 78 ? 6.800 -13.221 3.344 1.00 4.69 ? 1173 ALA A C 1 +573 ATOM O O . ALA A 1 78 ? 6.354 -12.985 4.463 1.00 5.29 ? 1173 ALA A O 1 +574 ATOM N N . VAL A 1 79 ? 6.057 -13.084 2.260 1.00 4.76 ? 1174 VAL A N 1 +575 ATOM C CA . VAL A 1 79 ? 4.652 -12.727 2.361 1.00 6.31 ? 1174 VAL A CA 1 +576 ATOM C CB . VAL A 1 79 ? 4.075 -12.507 0.975 1.00 7.59 ? 1174 VAL A CB 1 +577 ATOM C CG1 . VAL A 1 79 ? 2.537 -12.409 1.016 1.00 9.52 ? 1174 VAL A CG1 1 +578 ATOM C CG2 . VAL A 1 79 ? 4.654 -11.245 0.369 1.00 8.14 ? 1174 VAL A CG2 1 +579 ATOM C C . VAL A 1 79 ? 3.873 -13.749 3.155 1.00 6.33 ? 1174 VAL A C 1 +580 ATOM O O . VAL A 1 79 ? 3.031 -13.405 3.981 1.00 7.78 ? 1174 VAL A O 1 +581 ATOM N N . GLN A 1 80 ? 4.148 -15.033 2.975 1.00 5.72 ? 1175 GLN A N 1 +582 ATOM C CA . GLN A 1 80 ? 3.495 -16.032 3.774 1.00 6.24 ? 1175 GLN A CA 1 +583 ATOM C CB . GLN A 1 80 ? 3.885 -17.403 3.257 1.00 7.98 ? 1175 GLN A CB 1 +584 ATOM C CG . GLN A 1 80 ? 3.305 -18.508 4.138 1.00 11.56 ? 1175 GLN A CG 1 +585 ATOM C CD . GLN A 1 80 ? 1.795 -18.490 4.250 1.00 17.71 ? 1175 GLN A CD 1 +586 ATOM O OE1 . GLN A 1 80 ? 1.077 -18.525 3.236 1.00 18.88 ? 1175 GLN A OE1 1 +587 ATOM N NE2 . GLN A 1 80 ? 1.259 -18.439 5.485 1.00 18.18 ? 1175 GLN A NE2 1 +588 ATOM C C . GLN A 1 80 ? 3.803 -15.885 5.263 1.00 5.37 ? 1175 GLN A C 1 +589 ATOM O O . GLN A 1 80 ? 2.908 -16.063 6.083 1.00 5.87 ? 1175 GLN A O 1 +590 ATOM N N . LEU A 1 81 ? 5.032 -15.574 5.638 1.00 4.84 ? 1176 LEU A N 1 +591 ATOM C CA . LEU A 1 81 ? 5.338 -15.321 7.030 1.00 4.50 ? 1176 LEU A CA 1 +592 ATOM C CB . LEU A 1 81 ? 6.824 -15.079 7.272 1.00 5.24 ? 1176 LEU A CB 1 +593 ATOM C CG . LEU A 1 81 ? 7.671 -16.329 7.302 1.00 6.51 ? 1176 LEU A CG 1 +594 ATOM C CD1 . LEU A 1 81 ? 9.094 -15.974 7.182 1.00 7.38 ? 1176 LEU A CD1 1 +595 ATOM C CD2 . LEU A 1 81 ? 7.458 -17.088 8.591 1.00 11.52 ? 1176 LEU A CD2 1 +596 ATOM C C . LEU A 1 81 ? 4.493 -14.164 7.544 1.00 3.72 ? 1176 LEU A C 1 +597 ATOM O O . LEU A 1 81 ? 4.029 -14.204 8.666 1.00 4.03 ? 1176 LEU A O 1 +598 ATOM N N . LEU A 1 82 ? 4.321 -13.129 6.725 1.00 3.70 ? 1177 LEU A N 1 +599 ATOM C CA . LEU A 1 82 ? 3.538 -11.959 7.128 1.00 3.73 ? 1177 LEU A CA 1 +600 ATOM C CB . LEU A 1 82 ? 3.795 -10.819 6.173 1.00 4.45 ? 1177 LEU A CB 1 +601 ATOM C CG . LEU A 1 82 ? 5.198 -10.211 6.272 1.00 5.13 ? 1177 LEU A CG 1 +602 ATOM C CD1 . LEU A 1 82 ? 5.524 -9.395 5.031 1.00 5.94 ? 1177 LEU A CD1 1 +603 ATOM C CD2 . LEU A 1 82 ? 5.330 -9.385 7.512 1.00 5.35 ? 1177 LEU A CD2 1 +604 ATOM C C . LEU A 1 82 ? 2.057 -12.267 7.239 1.00 4.04 ? 1177 LEU A C 1 +605 ATOM O O . LEU A 1 82 ? 1.322 -11.436 7.785 1.00 5.08 ? 1177 LEU A O 1 +606 ATOM N N . ARG A 1 83 ? 1.630 -13.453 6.784 1.00 4.48 ? 1178 ARG A N 1 +607 ATOM C CA . ARG A 1 83 ? 0.256 -13.910 6.848 1.00 5.08 ? 1178 ARG A CA 1 +608 ATOM C CB . ARG A 1 83 ? -0.258 -14.355 5.478 1.00 6.85 ? 1178 ARG A CB 1 +609 ATOM C CG . ARG A 1 83 ? -0.284 -13.147 4.537 1.00 10.02 ? 1178 ARG A CG 1 +610 ATOM C CD . ARG A 1 83 ? -0.430 -13.528 3.083 1.00 10.01 ? 1178 ARG A CD 1 +611 ATOM N NE . ARG A 1 83 ? -1.651 -14.309 2.892 1.00 16.13 ? 1178 ARG A NE 1 +612 ATOM C CZ . ARG A 1 83 ? -2.787 -13.867 2.350 1.00 17.20 ? 1178 ARG A CZ 1 +613 ATOM N NH1 . ARG A 1 83 ? -3.001 -12.581 2.128 1.00 17.23 ? 1178 ARG A NH1 1 +614 ATOM N NH2 . ARG A 1 83 ? -3.736 -14.751 2.037 1.00 16.80 ? 1178 ARG A NH2 1 +615 ATOM C C . ARG A 1 83 ? 0.089 -15.025 7.860 1.00 5.32 ? 1178 ARG A C 1 +616 ATOM O O . ARG A 1 83 ? -0.960 -15.639 7.935 1.00 6.42 ? 1178 ARG A O 1 +617 ATOM N N . SER A 1 84 ? 1.061 -15.231 8.708 1.00 4.19 ? 1179 SER A N 1 +618 ATOM C CA . SER A 1 84 ? 1.013 -16.274 9.708 1.00 5.04 ? 1179 SER A CA 1 +619 ATOM C CB . SER A 1 84 ? 2.241 -16.267 10.593 1.00 5.70 ? 1179 SER A CB 1 +620 ATOM O OG . SER A 1 84 ? 3.437 -16.509 9.872 1.00 5.94 ? 1179 SER A OG 1 +621 ATOM C C . SER A 1 84 ? -0.203 -16.071 10.591 1.00 5.12 ? 1179 SER A C 1 +622 ATOM O O . SER A 1 84 ? -0.557 -14.964 10.982 1.00 5.43 ? 1179 SER A O 1 +623 ATOM N N . VAL A 1 85 ? -0.806 -17.170 11.011 1.00 5.23 ? 1180 VAL A N 1 +624 ATOM C CA . VAL A 1 85 ? -1.938 -17.064 11.909 1.00 5.94 ? 1180 VAL A CA 1 +625 ATOM C CB . VAL A 1 85 ? -2.773 -18.360 12.004 1.00 10.46 ? 1180 VAL A CB 1 +626 ATOM C CG1 . VAL A 1 85 ? -3.281 -18.788 10.639 1.00 11.41 ? 1180 VAL A CG1 1 +627 ATOM C CG2 . VAL A 1 85 ? -2.007 -19.438 12.649 1.00 10.36 ? 1180 VAL A CG2 1 +628 ATOM C C . VAL A 1 85 ? -1.431 -16.591 13.270 1.00 5.40 ? 1180 VAL A C 1 +629 ATOM O O . VAL A 1 85 ? -0.252 -16.673 13.630 1.00 5.62 ? 1180 VAL A O 1 +630 ATOM N N . GLY A 1 86 ? -2.381 -16.138 14.071 1.00 5.06 ? 1181 GLY A N 1 +631 ATOM C CA . GLY A 1 86 ? -2.138 -15.706 15.419 1.00 4.88 ? 1181 GLY A CA 1 +632 ATOM C C . GLY A 1 86 ? -2.706 -14.326 15.673 1.00 3.71 ? 1181 GLY A C 1 +633 ATOM O O . GLY A 1 86 ? -2.972 -13.563 14.738 1.00 4.51 ? 1181 GLY A O 1 +634 ATOM N N . ASP A 1 87 ? -2.932 -14.023 16.938 1.00 3.54 ? 1182 ASP A N 1 +635 ATOM C CA . ASP A 1 87 ? -3.496 -12.730 17.267 1.00 4.20 ? 1182 ASP A CA 1 +636 ATOM C CB . ASP A 1 87 ? -4.465 -12.851 18.445 1.00 6.20 ? 1182 ASP A CB 1 +637 ATOM C CG . ASP A 1 87 ? -3.933 -13.348 19.659 1.00 7.38 ? 1182 ASP A CG 1 +638 ATOM O OD1 . ASP A 1 87 ? -2.742 -13.225 19.878 1.00 9.30 ? 1182 ASP A OD1 1 +639 ATOM O OD2 . ASP A 1 87 ? -4.717 -13.910 20.478 1.00 9.51 ? 1182 ASP A OD2 1 +640 ATOM C C . ASP A 1 87 ? -2.434 -11.658 17.463 1.00 3.72 ? 1182 ASP A C 1 +641 ATOM O O . ASP A 1 87 ? -2.743 -10.504 17.759 1.00 4.05 ? 1182 ASP A O 1 +642 ATOM N N . THR A 1 88 ? -1.180 -12.007 17.273 1.00 3.89 ? 1183 THR A N 1 +643 ATOM C CA . THR A 1 88 ? -0.125 -11.004 17.152 1.00 4.56 ? 1183 THR A CA 1 +644 ATOM C CB . THR A 1 88 ? 0.645 -10.759 18.438 1.00 6.15 ? 1183 THR A CB 1 +645 ATOM O OG1 . THR A 1 88 ? 1.323 -11.971 18.790 1.00 7.90 ? 1183 THR A OG1 1 +646 ATOM C CG2 . THR A 1 88 ? -0.213 -10.317 19.602 1.00 6.55 ? 1183 THR A CG2 1 +647 ATOM C C . THR A 1 88 ? 0.841 -11.523 16.099 1.00 4.31 ? 1183 THR A C 1 +648 ATOM O O . THR A 1 88 ? 0.817 -12.693 15.725 1.00 5.22 ? 1183 THR A O 1 +649 ATOM N N . LEU A 1 89 ? 1.709 -10.635 15.607 1.00 3.79 ? 1184 LEU A N 1 +650 ATOM C CA . LEU A 1 89 ? 2.785 -11.023 14.724 1.00 3.68 ? 1184 LEU A CA 1 +651 ATOM C CB . LEU A 1 89 ? 2.322 -10.859 13.270 1.00 5.40 ? 1184 LEU A CB 1 +652 ATOM C CG . LEU A 1 89 ? 3.373 -11.284 12.244 1.00 5.66 ? 1184 LEU A CG 1 +653 ATOM C CD1 . LEU A 1 89 ? 2.719 -11.942 11.093 1.00 8.68 ? 1184 LEU A CD1 1 +654 ATOM C CD2 . LEU A 1 89 ? 4.206 -10.072 11.783 1.00 6.28 ? 1184 LEU A CD2 1 +655 ATOM C C . LEU A 1 89 ? 3.955 -10.149 15.134 1.00 3.73 ? 1184 LEU A C 1 +656 ATOM O O . LEU A 1 89 ? 3.785 -8.956 15.388 1.00 4.63 ? 1184 LEU A O 1 +657 ATOM N N . THR A 1 90 ? 5.157 -10.707 15.119 1.00 3.49 ? 1185 THR A N 1 +658 ATOM C CA . THR A 1 90 ? 6.329 -9.935 15.521 1.00 4.61 ? 1185 THR A CA 1 +659 ATOM C CB . THR A 1 90 ? 7.067 -10.685 16.610 1.00 6.63 ? 1185 THR A CB 1 +660 ATOM O OG1 . THR A 1 90 ? 6.197 -10.799 17.751 1.00 9.57 ? 1185 THR A OG1 1 +661 ATOM C CG2 . THR A 1 90 ? 8.376 -10.103 16.995 1.00 9.38 ? 1185 THR A CG2 1 +662 ATOM C C . THR A 1 90 ? 7.215 -9.668 14.315 1.00 4.15 ? 1185 THR A C 1 +663 ATOM O O . THR A 1 90 ? 7.401 -10.537 13.454 1.00 5.27 ? 1185 THR A O 1 +664 ATOM N N . VAL A 1 91 ? 7.795 -8.485 14.262 1.00 3.93 ? 1186 VAL A N 1 +665 ATOM C CA . VAL A 1 91 ? 8.753 -8.151 13.230 1.00 3.26 ? 1186 VAL A CA 1 +666 ATOM C CB . VAL A 1 91 ? 8.202 -7.138 12.207 1.00 4.21 ? 1186 VAL A CB 1 +667 ATOM C CG1 . VAL A 1 91 ? 7.057 -7.772 11.375 1.00 5.35 ? 1186 VAL A CG1 1 +668 ATOM C CG2 . VAL A 1 91 ? 7.738 -5.849 12.847 1.00 4.56 ? 1186 VAL A CG2 1 +669 ATOM C C . VAL A 1 91 ? 10.005 -7.617 13.887 1.00 3.09 ? 1186 VAL A C 1 +670 ATOM O O . VAL A 1 91 ? 9.946 -6.944 14.939 1.00 4.02 ? 1186 VAL A O 1 +671 ATOM N N . LEU A 1 92 ? 11.114 -7.816 13.225 1.00 2.73 ? 1187 LEU A N 1 +672 ATOM C CA . LEU A 1 92 ? 12.390 -7.224 13.599 1.00 2.75 ? 1187 LEU A CA 1 +673 ATOM C CB . LEU A 1 92 ? 13.463 -8.308 13.749 1.00 3.33 ? 1187 LEU A CB 1 +674 ATOM C CG . LEU A 1 92 ? 14.775 -7.882 14.350 1.00 3.96 ? 1187 LEU A CG 1 +675 ATOM C CD1 . LEU A 1 92 ? 14.611 -7.499 15.847 1.00 5.16 ? 1187 LEU A CD1 1 +676 ATOM C CD2 . LEU A 1 92 ? 15.839 -8.926 14.210 1.00 4.37 ? 1187 LEU A CD2 1 +677 ATOM C C . LEU A 1 92 ? 12.775 -6.267 12.498 1.00 3.01 ? 1187 LEU A C 1 +678 ATOM O O . LEU A 1 92 ? 12.934 -6.688 11.348 1.00 3.47 ? 1187 LEU A O 1 +679 ATOM N N . VAL A 1 93 ? 12.865 -4.995 12.817 1.00 2.86 ? 1188 VAL A N 1 +680 ATOM C CA . VAL A 1 93 ? 13.034 -3.970 11.826 1.00 3.89 ? 1188 VAL A CA 1 +681 ATOM C CB . VAL A 1 93 ? 11.738 -3.158 11.598 1.00 4.76 ? 1188 VAL A CB 1 +682 ATOM C CG1 . VAL A 1 93 ? 10.638 -4.000 11.061 1.00 5.58 ? 1188 VAL A CG1 1 +683 ATOM C CG2 . VAL A 1 93 ? 11.251 -2.456 12.847 1.00 6.07 ? 1188 VAL A CG2 1 +684 ATOM C C . VAL A 1 93 ? 14.125 -3.005 12.225 1.00 5.36 ? 1188 VAL A C 1 +685 ATOM O O . VAL A 1 93 ? 14.541 -2.940 13.377 1.00 6.04 ? 1188 VAL A O 1 +686 ATOM N N . CYS A 1 94 ? 14.536 -2.193 11.254 1.00 5.77 ? 1189 CYS A N 1 +687 ATOM C CA . CYS A 1 94 ? 15.347 -1.024 11.552 1.00 7.16 ? 1189 CYS A CA 1 +688 ATOM C CB . CYS A 1 94 ? 16.798 -1.428 11.742 1.00 9.66 ? 1189 CYS A CB 1 +689 ATOM S SG . CYS A 1 94 ? 17.548 -1.913 10.215 1.00 15.01 ? 1189 CYS A SG 1 +690 ATOM C C . CYS A 1 94 ? 15.196 0.058 10.469 1.00 9.06 ? 1189 CYS A C 1 +691 ATOM O O . CYS A 1 94 ? 14.639 -0.147 9.410 1.00 9.06 ? 1189 CYS A O 1 +692 ATOM O OXT . CYS A 1 94 ? 15.671 1.197 10.711 1.00 13.81 ? 1189 CYS A OXT 1 +693 HETATM O O . HOH B 2 . ? 13.275 -11.492 18.365 1.00 14.86 ? 102 HOH A O 1 +694 HETATM O O . HOH B 2 . ? 14.141 -8.412 20.901 1.00 10.77 ? 105 HOH A O 1 +695 HETATM O O . HOH B 2 . ? -3.888 -6.617 7.997 1.00 5.60 ? 106 HOH A O 1 +696 HETATM O O . HOH B 2 . ? 16.716 -19.191 -0.842 1.00 13.79 ? 107 HOH A O 1 +697 HETATM O O . HOH B 2 . ? 18.246 -2.963 19.696 1.00 15.99 ? 108 HOH A O 1 +698 HETATM O O . HOH B 2 . ? 8.461 3.252 11.778 1.00 20.48 ? 110 HOH A O 1 +699 HETATM O O . HOH B 2 . ? -6.565 -0.076 3.904 1.00 11.14 ? 111 HOH A O 1 +700 HETATM O O . HOH B 2 . ? 29.476 -9.546 -9.750 1.00 14.57 ? 112 HOH A O 1 +701 HETATM O O . HOH B 2 . ? -4.408 3.664 9.868 1.00 30.00 ? 113 HOH A O 1 +702 HETATM O O . HOH B 2 . ? 36.040 -8.323 -8.390 1.00 19.55 ? 114 HOH A O 1 +703 HETATM O O . HOH B 2 . ? 22.969 -10.939 -8.608 1.00 9.30 ? 115 HOH A O 1 +704 HETATM O O . HOH B 2 . ? 20.565 -4.510 -8.876 1.00 18.45 ? 116 HOH A O 1 +705 HETATM O O . HOH B 2 . ? 22.862 -1.922 -4.825 1.00 23.59 ? 117 HOH A O 1 +706 HETATM O O . HOH B 2 . ? -1.486 -2.400 7.692 1.00 3.85 ? 118 HOH A O 1 +707 HETATM O O . HOH B 2 . ? -2.722 -3.725 14.950 1.00 4.10 ? 120 HOH A O 1 +708 HETATM O O . HOH B 2 . ? 16.335 -17.198 6.067 1.00 16.89 ? 121 HOH A O 1 +709 HETATM O O . HOH B 2 . ? 18.170 -13.132 11.424 1.00 7.66 ? 122 HOH A O 1 +710 HETATM O O . HOH B 2 . ? 7.593 -20.695 9.433 1.00 24.58 ? 123 HOH A O 1 +711 HETATM O O . HOH B 2 . ? -0.003 3.960 5.326 1.00 10.57 ? 124 HOH A O 1 +712 HETATM O O . HOH B 2 . ? 1.029 -4.581 20.348 1.00 14.27 ? 125 HOH A O 1 +713 HETATM O O . HOH B 2 . ? 19.849 -4.451 1.660 1.00 19.49 ? 126 HOH A O 1 +714 HETATM O O . HOH B 2 . ? -4.874 -15.795 22.416 1.00 9.35 ? 128 HOH A O 1 +715 HETATM O O . HOH B 2 . ? -0.489 -3.647 18.077 1.00 6.74 ? 129 HOH A O 1 +716 HETATM O O . HOH B 2 . ? 23.838 -7.762 -5.272 1.00 8.95 ? 130 HOH A O 1 +717 HETATM O O . HOH B 2 . ? 7.554 -17.859 -3.242 1.00 14.67 ? 131 HOH A O 1 +718 HETATM O O . HOH B 2 . ? 8.840 -22.665 1.378 1.00 13.10 ? 132 HOH A O 1 +719 HETATM O O . HOH B 2 . ? -4.754 -4.488 4.123 1.00 11.18 ? 133 HOH A O 1 +720 HETATM O O . HOH B 2 . ? 26.894 -14.077 -3.553 1.00 15.32 ? 134 HOH A O 1 +721 HETATM O O . HOH B 2 . ? 25.214 -10.355 -11.723 1.00 9.29 ? 135 HOH A O 1 +722 HETATM O O . HOH B 2 . ? 19.470 -13.041 -0.419 1.00 21.15 ? 136 HOH A O 1 +723 HETATM O O . HOH B 2 . ? 16.834 -6.560 -3.687 1.00 9.88 ? 137 HOH A O 1 +724 HETATM O O . HOH B 2 . ? 6.874 2.727 -1.568 1.00 11.77 ? 138 HOH A O 1 +725 HETATM O O . HOH B 2 . ? 7.208 -18.797 4.456 1.00 12.08 ? 139 HOH A O 1 +726 HETATM O O . HOH B 2 . ? 14.476 -12.375 1.047 1.00 12.97 ? 140 HOH A O 1 +727 HETATM O O . HOH B 2 . ? 2.492 -8.491 1.414 1.00 19.60 ? 141 HOH A O 1 +728 HETATM O O . HOH B 2 . ? 1.425 -0.649 19.594 1.00 26.57 ? 142 HOH A O 1 +729 HETATM O O . HOH B 2 . ? 8.349 -4.280 21.371 1.00 21.42 ? 143 HOH A O 1 +730 HETATM O O . HOH B 2 . ? -5.566 1.595 16.049 1.00 14.69 ? 144 HOH A O 1 +731 HETATM O O . HOH B 2 . ? 23.132 -4.827 -7.428 1.00 15.13 ? 145 HOH A O 1 +732 HETATM O O . HOH B 2 . ? -0.059 -13.981 20.125 1.00 18.53 ? 146 HOH A O 1 +733 HETATM O O . HOH B 2 . ? 13.680 -18.246 8.052 1.00 18.41 ? 148 HOH A O 1 +734 HETATM O O . HOH B 2 . ? 2.802 -0.882 12.904 1.00 3.79 ? 149 HOH A O 1 +735 HETATM O O . HOH B 2 . ? 24.579 -10.756 -14.381 1.00 9.41 ? 150 HOH A O 1 +736 HETATM O O . HOH B 2 . ? -6.198 -14.852 0.708 1.00 12.16 ? 151 HOH A O 1 +737 HETATM O O . HOH B 2 . ? 12.643 -11.026 15.671 1.00 8.43 ? 152 HOH A O 1 +738 HETATM O O . HOH B 2 . ? 1.722 2.136 10.810 1.00 4.60 ? 153 HOH A O 1 +739 HETATM O O . HOH B 2 . ? 25.684 -4.836 -4.520 1.00 14.73 ? 154 HOH A O 1 +740 HETATM O O . HOH B 2 . ? 16.641 -4.728 -1.650 1.00 10.45 ? 155 HOH A O 1 +741 HETATM O O . HOH B 2 . ? 1.741 -14.522 13.832 1.00 6.89 ? 156 HOH A O 1 +742 HETATM O O . HOH B 2 . ? 21.153 -13.333 -5.586 1.00 12.72 ? 157 HOH A O 1 +743 HETATM O O . HOH B 2 . ? 16.146 -7.630 5.237 1.00 5.83 ? 158 HOH A O 1 +744 HETATM O O . HOH B 2 . ? 10.528 -9.050 -1.297 1.00 18.02 ? 159 HOH A O 1 +745 HETATM O O . HOH B 2 . ? 15.067 1.756 7.211 1.00 13.61 ? 160 HOH A O 1 +746 HETATM O O . HOH B 2 . ? 14.267 -3.455 -3.066 1.00 18.00 ? 161 HOH A O 1 +747 HETATM O O . HOH B 2 . ? -2.730 4.228 13.282 1.00 10.42 ? 162 HOH A O 1 +748 HETATM O O . HOH B 2 . ? 13.711 -18.808 14.383 1.00 13.35 ? 163 HOH A O 1 +749 HETATM O O . HOH B 2 . ? 1.386 0.884 18.512 1.00 16.29 ? 164 HOH A O 1 +750 HETATM O O . HOH B 2 . ? 16.350 -15.716 13.755 1.00 7.64 ? 165 HOH A O 1 +751 HETATM O O . HOH B 2 . ? 17.687 -11.632 8.974 1.00 7.36 ? 166 HOH A O 1 +752 HETATM O O . HOH B 2 . ? 22.187 -11.072 0.927 1.00 19.58 ? 167 HOH A O 1 +753 HETATM O O . HOH B 2 . ? -3.888 -9.446 20.093 1.00 10.08 ? 168 HOH A O 1 +754 HETATM O O . HOH B 2 . ? 24.944 -7.226 -13.010 1.00 15.32 ? 169 HOH A O 1 +755 HETATM O O . HOH B 2 . ? 27.473 -2.748 2.199 1.00 17.00 ? 170 HOH A O 1 +756 HETATM O O . HOH B 2 . ? -5.378 -4.402 15.372 1.00 9.33 ? 171 HOH A O 1 +757 HETATM O O . HOH B 2 . ? 10.027 -20.844 3.906 1.00 32.11 ? 172 HOH A O 1 +758 HETATM O O . HOH B 2 . ? 3.131 -18.687 8.109 1.00 22.80 ? 173 HOH A O 1 +759 HETATM O O . HOH B 2 . ? 27.438 -3.671 -6.162 1.00 18.27 ? 175 HOH A O 1 +760 HETATM O O . HOH B 2 . ? 23.190 -10.399 -5.922 1.00 12.90 ? 176 HOH A O 1 +761 HETATM O O . HOH B 2 . ? 10.401 -11.415 14.311 1.00 7.36 ? 177 HOH A O 1 +762 HETATM O O . HOH B 2 . ? -1.940 -12.180 22.415 1.00 13.98 ? 178 HOH A O 1 +763 HETATM O O . HOH B 2 . ? 15.492 -2.453 20.464 1.00 20.32 ? 180 HOH A O 1 +764 HETATM O O . HOH B 2 . ? 5.797 -4.134 20.487 1.00 5.71 ? 181 HOH A O 1 +765 HETATM O O . HOH B 2 . ? 17.305 -11.904 0.853 1.00 13.49 ? 182 HOH A O 1 +766 HETATM O O . HOH B 2 . ? -3.415 -14.440 6.816 1.00 12.88 ? 183 HOH A O 1 +767 HETATM O O . HOH B 2 . ? 20.758 -1.092 16.435 1.00 12.33 ? 184 HOH A O 1 +768 HETATM O O . HOH B 2 . ? 22.761 -13.964 -1.518 1.00 19.51 ? 185 HOH A O 1 +769 HETATM O O . HOH B 2 . ? 14.233 -13.128 -2.656 1.00 22.29 ? 186 HOH A O 1 +770 HETATM O O . HOH B 2 . ? 25.017 -4.789 -9.985 1.00 14.36 ? 187 HOH A O 1 +771 HETATM O O . HOH B 2 . ? -5.281 -9.856 5.942 1.00 10.28 ? 188 HOH A O 1 +772 HETATM O O . HOH B 2 . ? 11.306 -14.095 -4.843 1.00 15.09 ? 189 HOH A O 1 +773 HETATM O O . HOH B 2 . ? 4.381 -7.518 -0.664 1.00 9.79 ? 190 HOH A O 1 +774 HETATM O O . HOH B 2 . ? 1.892 2.861 2.241 1.00 10.93 ? 191 HOH A O 1 +775 HETATM O O . HOH B 2 . ? 11.029 -6.482 -4.882 1.00 18.07 ? 193 HOH A O 1 +776 HETATM O O . HOH B 2 . ? 4.501 4.706 5.614 1.00 9.30 ? 195 HOH A O 1 +777 HETATM O O . HOH B 2 . ? 3.377 2.932 -0.339 1.00 21.49 ? 196 HOH A O 1 +778 HETATM O O . HOH B 2 . ? 22.716 -6.822 5.415 1.00 9.92 ? 197 HOH A O 1 +779 HETATM O O . HOH B 2 . ? 31.948 -5.715 -6.718 1.00 25.65 ? 198 HOH A O 1 +780 HETATM O O . HOH B 2 . ? 13.094 -3.866 20.527 1.00 10.68 ? 199 HOH A O 1 +781 HETATM O O . HOH B 2 . ? 0.240 -19.548 9.642 1.00 16.54 ? 200 HOH A O 1 +782 HETATM O O . HOH B 2 . ? 8.118 -15.620 -4.736 1.00 14.34 ? 201 HOH A O 1 +783 HETATM O O . HOH B 2 . ? 5.251 -6.346 -3.305 1.00 25.44 ? 202 HOH A O 1 +784 HETATM O O . HOH B 2 . ? 7.777 0.353 19.651 1.00 9.36 ? 203 HOH A O 1 +785 HETATM O O . HOH B 2 . ? 9.429 1.128 14.650 1.00 17.88 ? 204 HOH A O 1 +786 HETATM O O . HOH B 2 . ? 2.825 -15.646 -1.208 1.00 21.72 ? 205 HOH A O 1 +787 HETATM O O . HOH B 2 . ? 35.352 -4.625 -9.752 1.00 16.84 ? 207 HOH A O 1 +788 HETATM O O . HOH B 2 . ? 11.215 -19.024 7.804 1.00 22.56 ? 208 HOH A O 1 +789 HETATM O O . HOH B 2 . ? -5.826 -4.756 18.067 1.00 14.46 ? 209 HOH A O 1 +790 HETATM O O . HOH B 2 . ? -1.014 2.461 1.442 1.00 26.54 ? 210 HOH A O 1 +791 HETATM O O . HOH B 2 . ? 30.591 -13.247 -2.872 1.00 15.17 ? 211 HOH A O 1 +792 HETATM O O . HOH B 2 . ? 16.263 4.436 14.879 1.00 22.16 ? 212 HOH A O 1 +793 HETATM O O . HOH B 2 . ? 18.176 -18.705 2.573 1.00 21.18 ? 213 HOH A O 1 +794 HETATM O O . HOH B 2 . ? 20.048 -1.974 1.131 1.00 26.26 ? 214 HOH A O 1 +795 HETATM O O . HOH B 2 . ? 10.782 -12.085 21.603 1.00 24.99 ? 215 HOH A O 1 +796 HETATM O O . HOH B 2 . ? 8.284 -9.196 -5.776 1.00 22.22 ? 218 HOH A O 1 +797 HETATM O O . HOH B 2 . ? -1.169 -0.541 1.188 1.00 22.02 ? 219 HOH A O 1 +798 HETATM O O . HOH B 2 . ? -2.838 -2.151 17.181 1.00 14.41 ? 220 HOH A O 1 +799 HETATM O O . HOH B 2 . ? 23.937 6.131 7.626 1.00 18.46 ? 221 HOH A O 1 +800 HETATM O O . HOH B 2 . ? 33.866 -6.981 -5.322 1.00 26.43 ? 222 HOH A O 1 +801 HETATM O O . HOH B 2 . ? 18.547 -5.973 -9.575 1.00 19.20 ? 223 HOH A O 1 +802 HETATM O O . HOH B 2 . ? 20.989 -0.591 -2.909 1.00 19.49 ? 224 HOH A O 1 +803 HETATM O O . HOH B 2 . ? 2.180 4.396 7.187 1.00 10.86 ? 225 HOH A O 1 +804 HETATM O O . HOH B 2 . ? 31.876 -13.347 -5.202 1.00 15.03 ? 226 HOH A O 1 +805 HETATM O O . HOH B 2 . ? 18.387 -18.110 10.015 1.00 16.90 ? 228 HOH A O 1 +806 HETATM O O . HOH B 2 . ? 8.167 -11.630 -6.640 1.00 20.64 ? 229 HOH A O 1 +807 HETATM O O . HOH B 2 . ? 24.399 -14.896 -3.384 1.00 12.63 ? 231 HOH A O 1 +# +_symmetry.entry_id 6EEY +_symmetry.space_group_name_H-M 'P 1 21 1' +_symmetry.Int_Tables_number 4 +# +_cell.entry_id 6EEY +_cell.length_a 27.286 +_cell.length_b 40.235 +_cell.length_c 32.260 +_cell.angle_alpha 90.00 +_cell.angle_beta 97.85 +_cell.angle_gamma 90.00 +_cell.Z_PDB 0 +# +loop_ +_chem_comp.id +_chem_comp.name +_chem_comp.formula +_chem_comp.formula_weight +_chem_comp.mon_nstd_flag +_chem_comp.type +ALA ALANINE ? 89.094025 y 'L-peptide linking' +ARG ARGININE ? 175.211945 y 'L-peptide linking' +ASN ASPARAGINE ? 132.118988 y 'L-peptide linking' +ASP ASPARTICACID ? 132.094986 y 'L-peptide linking' +CYS CYSTEINE ? 121.154022 y 'L-peptide linking' +GLN GLUTAMINE ? 146.145950 y 'L-peptide linking' +GLU GLUTAMICACID ? 146.121964 y 'L-peptide linking' +GLY GLYCINE ? 75.067017 y 'peptide linking' +HIS HISTIDINE ? 156.164963 y 'L-peptide linking' +HOH WATER 115() 18.014999 . non-polymer +ILE ISOLEUCINE ? 131.175018 y 'L-peptide linking' +LEU LEUCINE ? 131.175018 y 'L-peptide linking' +LYS LYSINE ? 147.197937 y 'L-peptide linking' +MET METHIONINE ? 149.207947 y 'L-peptide linking' +PHE PHENYLALANINE ? 165.191956 y 'L-peptide linking' +PRO PROLINE ? 114.124031 y 'L-peptide linking' +SER SERINE ? 105.093025 y 'L-peptide linking' +THR THREONINE ? 119.120033 y 'L-peptide linking' +VAL VALINE ? 117.148041 y 'L-peptide linking' +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +B 1 2 HOH 102 1 HOH HOH A . +B 2 2 HOH 105 2 HOH HOH A . +B 3 2 HOH 106 3 HOH HOH A . +B 4 2 HOH 107 4 HOH HOH A . +B 5 2 HOH 108 5 HOH HOH A . +B 6 2 HOH 110 6 HOH HOH A . +B 7 2 HOH 111 7 HOH HOH A . +B 8 2 HOH 112 8 HOH HOH A . +B 9 2 HOH 113 9 HOH HOH A . +B 10 2 HOH 114 10 HOH HOH A . +B 11 2 HOH 115 11 HOH HOH A . +B 12 2 HOH 116 12 HOH HOH A . +B 13 2 HOH 117 13 HOH HOH A . +B 14 2 HOH 118 14 HOH HOH A . +B 15 2 HOH 120 15 HOH HOH A . +B 16 2 HOH 121 16 HOH HOH A . +B 17 2 HOH 122 17 HOH HOH A . +B 18 2 HOH 123 18 HOH HOH A . +B 19 2 HOH 124 19 HOH HOH A . +B 20 2 HOH 125 20 HOH HOH A . +B 21 2 HOH 126 21 HOH HOH A . +B 22 2 HOH 128 22 HOH HOH A . +B 23 2 HOH 129 23 HOH HOH A . +B 24 2 HOH 130 24 HOH HOH A . +B 25 2 HOH 131 25 HOH HOH A . +B 26 2 HOH 132 26 HOH HOH A . +B 27 2 HOH 133 27 HOH HOH A . +B 28 2 HOH 134 28 HOH HOH A . +B 29 2 HOH 135 29 HOH HOH A . +B 30 2 HOH 136 30 HOH HOH A . +B 31 2 HOH 137 31 HOH HOH A . +B 32 2 HOH 138 32 HOH HOH A . +B 33 2 HOH 139 33 HOH HOH A . +B 34 2 HOH 140 34 HOH HOH A . +B 35 2 HOH 141 35 HOH HOH A . +B 36 2 HOH 142 36 HOH HOH A . +B 37 2 HOH 143 37 HOH HOH A . +B 38 2 HOH 144 38 HOH HOH A . +B 39 2 HOH 145 39 HOH HOH A . +B 40 2 HOH 146 40 HOH HOH A . +B 41 2 HOH 148 41 HOH HOH A . +B 42 2 HOH 149 42 HOH HOH A . +B 43 2 HOH 150 43 HOH HOH A . +B 44 2 HOH 151 44 HOH HOH A . +B 45 2 HOH 152 45 HOH HOH A . +B 46 2 HOH 153 46 HOH HOH A . +B 47 2 HOH 154 47 HOH HOH A . +B 48 2 HOH 155 48 HOH HOH A . +B 49 2 HOH 156 49 HOH HOH A . +B 50 2 HOH 157 50 HOH HOH A . +B 51 2 HOH 158 51 HOH HOH A . +B 52 2 HOH 159 52 HOH HOH A . +B 53 2 HOH 160 53 HOH HOH A . +B 54 2 HOH 161 54 HOH HOH A . +B 55 2 HOH 162 55 HOH HOH A . +B 56 2 HOH 163 56 HOH HOH A . +B 57 2 HOH 164 57 HOH HOH A . +B 58 2 HOH 165 58 HOH HOH A . +B 59 2 HOH 166 59 HOH HOH A . +B 60 2 HOH 167 60 HOH HOH A . +B 61 2 HOH 168 61 HOH HOH A . +B 62 2 HOH 169 62 HOH HOH A . +B 63 2 HOH 170 63 HOH HOH A . +B 64 2 HOH 171 64 HOH HOH A . +B 65 2 HOH 172 65 HOH HOH A . +B 66 2 HOH 173 66 HOH HOH A . +B 67 2 HOH 175 67 HOH HOH A . +B 68 2 HOH 176 68 HOH HOH A . +B 69 2 HOH 177 69 HOH HOH A . +B 70 2 HOH 178 70 HOH HOH A . +B 71 2 HOH 180 71 HOH HOH A . +B 72 2 HOH 181 72 HOH HOH A . +B 73 2 HOH 182 73 HOH HOH A . +B 74 2 HOH 183 74 HOH HOH A . +B 75 2 HOH 184 75 HOH HOH A . +B 76 2 HOH 185 76 HOH HOH A . +B 77 2 HOH 186 77 HOH HOH A . +B 78 2 HOH 187 78 HOH HOH A . +B 79 2 HOH 188 79 HOH HOH A . +B 80 2 HOH 189 80 HOH HOH A . +B 81 2 HOH 190 81 HOH HOH A . +B 82 2 HOH 191 82 HOH HOH A . +B 83 2 HOH 193 83 HOH HOH A . +B 84 2 HOH 195 84 HOH HOH A . +B 85 2 HOH 196 85 HOH HOH A . +B 86 2 HOH 197 86 HOH HOH A . +B 87 2 HOH 198 87 HOH HOH A . +B 88 2 HOH 199 88 HOH HOH A . +B 89 2 HOH 200 89 HOH HOH A . +B 90 2 HOH 201 90 HOH HOH A . +B 91 2 HOH 202 91 HOH HOH A . +B 92 2 HOH 203 92 HOH HOH A . +B 93 2 HOH 204 93 HOH HOH A . +B 94 2 HOH 205 94 HOH HOH A . +B 95 2 HOH 207 95 HOH HOH A . +B 96 2 HOH 208 96 HOH HOH A . +B 97 2 HOH 209 97 HOH HOH A . +B 98 2 HOH 210 98 HOH HOH A . +B 99 2 HOH 211 99 HOH HOH A . +B 100 2 HOH 212 100 HOH HOH A . +B 101 2 HOH 213 101 HOH HOH A . +B 102 2 HOH 214 102 HOH HOH A . +B 103 2 HOH 215 103 HOH HOH A . +B 104 2 HOH 218 104 HOH HOH A . +B 105 2 HOH 219 105 HOH HOH A . +B 106 2 HOH 220 106 HOH HOH A . +B 107 2 HOH 221 107 HOH HOH A . +B 108 2 HOH 222 108 HOH HOH A . +B 109 2 HOH 223 109 HOH HOH A . +B 110 2 HOH 224 110 HOH HOH A . +B 111 2 HOH 225 111 HOH HOH A . +B 112 2 HOH 226 112 HOH HOH A . +B 113 2 HOH 228 113 HOH HOH A . +B 114 2 HOH 229 114 HOH HOH A . +B 115 2 HOH 231 115 HOH HOH A . +# +_pdbx_entity_nonpoly.entity_id 2 +_pdbx_entity_nonpoly.name water +_pdbx_entity_nonpoly.comp_id HOH +# +_entity_poly.entity_id 1 +_entity_poly.pdbx_seq_one_letter_code +;HMLRELCIQKAPGEGLGISIRGGARGHAGNPRDPTDEGIFISKVSPTGAAGRDGRLRVGLRLLEVNQQSLLGLTHGEAVQ +LLRSVGDTLTVLVC +; +_entity_poly.pdbx_seq_one_letter_code_can +;HMLRELCIQKAPGEGLGISIRGGARGHAGNPRDPTDEGIFISKVSPTGAAGRDGRLRVGLRLLEVNQQSLLGLTHGEAVQ +LLRSVGDTLTVLVC +; +_entity_poly.nstd_monomer no +_entity_poly.pdbx_strand_id A +_entity_poly.nstd_linkage no +_entity_poly.type polypeptide(L) +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 HIS n +1 2 MET n +1 3 LEU n +1 4 ARG n +1 5 GLU n +1 6 LEU n +1 7 CYS n +1 8 ILE n +1 9 GLN n +1 10 LYS n +1 11 ALA n +1 12 PRO n +1 13 GLY n +1 14 GLU n +1 15 GLY n +1 16 LEU n +1 17 GLY n +1 18 ILE n +1 19 SER n +1 20 ILE n +1 21 ARG n +1 22 GLY n +1 23 GLY n +1 24 ALA n +1 25 ARG n +1 26 GLY n +1 27 HIS n +1 28 ALA n +1 29 GLY n +1 30 ASN n +1 31 PRO n +1 32 ARG n +1 33 ASP n +1 34 PRO n +1 35 THR n +1 36 ASP n +1 37 GLU n +1 38 GLY n +1 39 ILE n +1 40 PHE n +1 41 ILE n +1 42 SER n +1 43 LYS n +1 44 VAL n +1 45 SER n +1 46 PRO n +1 47 THR n +1 48 GLY n +1 49 ALA n +1 50 ALA n +1 51 GLY n +1 52 ARG n +1 53 ASP n +1 54 GLY n +1 55 ARG n +1 56 LEU n +1 57 ARG n +1 58 VAL n +1 59 GLY n +1 60 LEU n +1 61 ARG n +1 62 LEU n +1 63 LEU n +1 64 GLU n +1 65 VAL n +1 66 ASN n +1 67 GLN n +1 68 GLN n +1 69 SER n +1 70 LEU n +1 71 LEU n +1 72 GLY n +1 73 LEU n +1 74 THR n +1 75 HIS n +1 76 GLY n +1 77 GLU n +1 78 ALA n +1 79 VAL n +1 80 GLN n +1 81 LEU n +1 82 LEU n +1 83 ARG n +1 84 SER n +1 85 VAL n +1 86 GLY n +1 87 ASP n +1 88 THR n +1 89 LEU n +1 90 THR n +1 91 VAL n +1 92 LEU n +1 93 VAL n +1 94 CYS n +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.pdbx_number_of_molecules +_entity.details +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.pdbx_ec +_entity.pdbx_parent_entity_id +1 polymer ? ? 1 ? ? ? ? ? +2 water nat water 115 ? ? ? ? ? +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.entity_id +A N 1 +B N 2 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 HIS 1 -1 -1 HIS HIS A . n +A 1 2 MET 2 0 0 MET MET A . n +A 1 3 LEU 3 1098 1098 LEU LEU A . n +A 1 4 ARG 4 1099 1099 ARG ARG A . n +A 1 5 GLU 5 1100 1100 GLU GLU A . n +A 1 6 LEU 6 1101 1101 LEU LEU A . n +A 1 7 CYS 7 1102 1102 CYS CYS A . n +A 1 8 ILE 8 1103 1103 ILE ILE A . n +A 1 9 GLN 9 1104 1104 GLN GLN A . n +A 1 10 LYS 10 1105 1105 LYS LYS A . n +A 1 11 ALA 11 1106 1106 ALA ALA A . n +A 1 12 PRO 12 1107 1107 PRO PRO A . n +A 1 13 GLY 13 1108 1108 GLY GLY A . n +A 1 14 GLU 14 1109 1109 GLU GLU A . n +A 1 15 GLY 15 1110 1110 GLY GLY A . n +A 1 16 LEU 16 1111 1111 LEU LEU A . n +A 1 17 GLY 17 1112 1112 GLY GLY A . n +A 1 18 ILE 18 1113 1113 ILE ILE A . n +A 1 19 SER 19 1114 1114 SER SER A . n +A 1 20 ILE 20 1115 1115 ILE ILE A . n +A 1 21 ARG 21 1116 1116 ARG ARG A . n +A 1 22 GLY 22 1117 1117 GLY GLY A . n +A 1 23 GLY 23 1118 1118 GLY GLY A . n +A 1 24 ALA 24 1119 1119 ALA ALA A . n +A 1 25 ARG 25 1120 1120 ARG ARG A . n +A 1 26 GLY 26 1121 1121 GLY GLY A . n +A 1 27 HIS 27 1122 1122 HIS HIS A . n +A 1 28 ALA 28 1123 1123 ALA ALA A . n +A 1 29 GLY 29 1124 1124 GLY GLY A . n +A 1 30 ASN 30 1125 1125 ASN ASN A . n +A 1 31 PRO 31 1126 1126 PRO PRO A . n +A 1 32 ARG 32 1127 1127 ARG ARG A . n +A 1 33 ASP 33 1128 1128 ASP ASP A . n +A 1 34 PRO 34 1129 1129 PRO PRO A . n +A 1 35 THR 35 1130 1130 THR THR A . n +A 1 36 ASP 36 1131 1131 ASP ASP A . n +A 1 37 GLU 37 1132 1132 GLU GLU A . n +A 1 38 GLY 38 1133 1133 GLY GLY A . n +A 1 39 ILE 39 1134 1134 ILE ILE A . n +A 1 40 PHE 40 1135 1135 PHE PHE A . n +A 1 41 ILE 41 1136 1136 ILE ILE A . n +A 1 42 SER 42 1137 1137 SER SER A . n +A 1 43 LYS 43 1138 1138 LYS LYS A . n +A 1 44 VAL 44 1139 1139 VAL VAL A . n +A 1 45 SER 45 1140 1140 SER SER A . n +A 1 46 PRO 46 1141 1141 PRO PRO A . n +A 1 47 THR 47 1142 1142 THR THR A . n +A 1 48 GLY 48 1143 1143 GLY GLY A . n +A 1 49 ALA 49 1144 1144 ALA ALA A . n +A 1 50 ALA 50 1145 1145 ALA ALA A . n +A 1 51 GLY 51 1146 1146 GLY GLY A . n +A 1 52 ARG 52 1147 1147 ARG ARG A . n +A 1 53 ASP 53 1148 1148 ASP ASP A . n +A 1 54 GLY 54 1149 1149 GLY GLY A . n +A 1 55 ARG 55 1150 1150 ARG ARG A . n +A 1 56 LEU 56 1151 1151 LEU LEU A . n +A 1 57 ARG 57 1152 1152 ARG ARG A . n +A 1 58 VAL 58 1153 1153 VAL VAL A . n +A 1 59 GLY 59 1154 1154 GLY GLY A . n +A 1 60 LEU 60 1155 1155 LEU LEU A . n +A 1 61 ARG 61 1156 1156 ARG ARG A . n +A 1 62 LEU 62 1157 1157 LEU LEU A . n +A 1 63 LEU 63 1158 1158 LEU LEU A . n +A 1 64 GLU 64 1159 1159 GLU GLU A . n +A 1 65 VAL 65 1160 1160 VAL VAL A . n +A 1 66 ASN 66 1161 1161 ASN ASN A . n +A 1 67 GLN 67 1162 1162 GLN GLN A . n +A 1 68 GLN 68 1163 1163 GLN GLN A . n +A 1 69 SER 69 1164 1164 SER SER A . n +A 1 70 LEU 70 1165 1165 LEU LEU A . n +A 1 71 LEU 71 1166 1166 LEU LEU A . n +A 1 72 GLY 72 1167 1167 GLY GLY A . n +A 1 73 LEU 73 1168 1168 LEU LEU A . n +A 1 74 THR 74 1169 1169 THR THR A . n +A 1 75 HIS 75 1170 1170 HIS HIS A . n +A 1 76 GLY 76 1171 1171 GLY GLY A . n +A 1 77 GLU 77 1172 1172 GLU GLU A . n +A 1 78 ALA 78 1173 1173 ALA ALA A . n +A 1 79 VAL 79 1174 1174 VAL VAL A . n +A 1 80 GLN 80 1175 1175 GLN GLN A . n +A 1 81 LEU 81 1176 1176 LEU LEU A . n +A 1 82 LEU 82 1177 1177 LEU LEU A . n +A 1 83 ARG 83 1178 1178 ARG ARG A . n +A 1 84 SER 84 1179 1179 SER SER A . n +A 1 85 VAL 85 1180 1180 VAL VAL A . n +A 1 86 GLY 86 1181 1181 GLY GLY A . n +A 1 87 ASP 87 1182 1182 ASP ASP A . n +A 1 88 THR 88 1183 1183 THR THR A . n +A 1 89 LEU 89 1184 1184 LEU LEU A . n +A 1 90 THR 90 1185 1185 THR THR A . n +A 1 91 VAL 91 1186 1186 VAL VAL A . n +A 1 92 LEU 92 1187 1187 LEU LEU A . n +A 1 93 VAL 93 1188 1188 VAL VAL A . n +A 1 94 CYS 94 1189 1189 CYS CYS A . n +# +_exptl.entry_id 6EEY +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +loop_ +_dssp_struct_bridge_pairs.id +_dssp_struct_bridge_pairs.label_comp_id +_dssp_struct_bridge_pairs.label_seq_id +_dssp_struct_bridge_pairs.label_asym_id +_dssp_struct_bridge_pairs.auth_seq_id +_dssp_struct_bridge_pairs.auth_asym_id +_dssp_struct_bridge_pairs.pdbx_PDB_ins_code +_dssp_struct_bridge_pairs.acceptor_1_label_comp_id +_dssp_struct_bridge_pairs.acceptor_1_label_seq_id +_dssp_struct_bridge_pairs.acceptor_1_label_asym_id +_dssp_struct_bridge_pairs.acceptor_1_auth_seq_id +_dssp_struct_bridge_pairs.acceptor_1_auth_asym_id +_dssp_struct_bridge_pairs.acceptor_1_pdbx_PDB_ins_code +_dssp_struct_bridge_pairs.acceptor_1_energy +_dssp_struct_bridge_pairs.acceptor_2_label_comp_id +_dssp_struct_bridge_pairs.acceptor_2_label_seq_id +_dssp_struct_bridge_pairs.acceptor_2_label_asym_id +_dssp_struct_bridge_pairs.acceptor_2_auth_seq_id +_dssp_struct_bridge_pairs.acceptor_2_auth_asym_id +_dssp_struct_bridge_pairs.acceptor_2_pdbx_PDB_ins_code +_dssp_struct_bridge_pairs.acceptor_2_energy +_dssp_struct_bridge_pairs.donor_1_label_comp_id +_dssp_struct_bridge_pairs.donor_1_label_seq_id +_dssp_struct_bridge_pairs.donor_1_label_asym_id +_dssp_struct_bridge_pairs.donor_1_auth_seq_id +_dssp_struct_bridge_pairs.donor_1_auth_asym_id +_dssp_struct_bridge_pairs.donor_1_pdbx_PDB_ins_code +_dssp_struct_bridge_pairs.donor_1_energy +_dssp_struct_bridge_pairs.donor_2_label_comp_id +_dssp_struct_bridge_pairs.donor_2_label_seq_id +_dssp_struct_bridge_pairs.donor_2_label_asym_id +_dssp_struct_bridge_pairs.donor_2_auth_seq_id +_dssp_struct_bridge_pairs.donor_2_auth_asym_id +_dssp_struct_bridge_pairs.donor_2_pdbx_PDB_ins_code +_dssp_struct_bridge_pairs.donor_2_energy +1 HIS 1 A -1 A ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? LEU 3 A 1098 A ? -0.1 ARG 4 A 1099 A ? -0.0 +2 MET 2 A 0 A ? CYS 94 A 1189 A ? -0.1 LEU 3 A 1098 A ? -0.1 ARG 4 A 1099 A ? -0.2 VAL 93 A 1188 A ? -0.1 +3 LEU 3 A 1098 A ? HIS 1 A -1 A ? -0.1 CYS 94 A 1189 A ? -0.1 GLU 5 A 1100 A ? -0.3 CYS 94 A 1189 A ? -0.2 +4 ARG 4 A 1099 A ? VAL 93 A 1188 A ? -2.5 MET 2 A 0 A ? -0.2 VAL 93 A 1188 A ? -2.8 LEU 6 A 1101 A ? -0.5 +5 GLU 5 A 1100 A ? LEU 3 A 1098 A ? -0.3 LEU 92 A 1187 A ? -0.2 CYS 7 A 1102 A ? -0.4 LEU 92 A 1187 A ? -0.2 +6 LEU 6 A 1101 A ? VAL 91 A 1186 A ? -2.7 ARG 4 A 1099 A ? -0.5 VAL 91 A 1186 A ? -2.4 ILE 8 A 1103 A ? -0.6 +7 CYS 7 A 1102 A ? GLU 5 A 1100 A ? -0.4 THR 90 A 1185 A ? -0.2 GLN 9 A 1104 A ? -0.5 THR 90 A 1185 A ? -0.2 +8 ILE 8 A 1103 A ? LEU 89 A 1184 A ? -2.8 LEU 6 A 1101 A ? -0.6 LEU 89 A 1184 A ? -1.9 LYS 10 A 1105 A ? -0.1 +9 GLN 9 A 1104 A ? CYS 7 A 1102 A ? -0.5 THR 88 A 1183 A ? -0.2 ALA 11 A 1106 A ? -0.3 THR 88 A 1183 A ? -0.3 +10 LYS 10 A 1105 A ? ASP 87 A 1182 A ? -2.1 ILE 8 A 1103 A ? -0.1 LEU 16 A 1111 A ? -0.1 GLY 48 A 1143 A ? -0.0 +11 ALA 11 A 1106 A ? GLN 9 A 1104 A ? -0.3 GLY 15 A 1110 A ? -0.2 GLU 14 A 1109 A ? -1.6 ALA 49 A 1144 A ? -0.1 +12 PRO 12 A 1107 A ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? GLY 86 A 1181 A ? -2.1 ALA 11 A 1106 A ? -0.1 +13 GLY 13 A 1108 A ? VAL 85 A 1180 A ? -0.2 ASP 87 A 1182 A ? -0.1 GLY 15 A 1110 A ? -0.2 VAL 85 A 1180 A ? -0.1 +14 GLU 14 A 1109 A ? ALA 11 A 1106 A ? -1.6 GLY 86 A 1181 A ? -0.2 LEU 16 A 1111 A ? -0.1 GLY 48 A 1143 A ? -0.0 +15 GLY 15 A 1110 A ? GLY 13 A 1108 A ? -0.2 LEU 16 A 1111 A ? -0.1 ALA 49 A 1144 A ? -0.6 ARG 83 A 1178 A ? -0.3 +16 LEU 16 A 1111 A ? LEU 82 A 1177 A ? -2.4 ALA 49 A 1144 A ? -0.1 ALA 50 A 1145 A ? -2.6 GLY 51 A 1146 A ? -0.3 +17 GLY 17 A 1112 A ? ILE 18 A 1113 A ? -0.3 LEU 82 A 1177 A ? -0.2 SER 45 A 1140 A ? -2.3 SER 19 A 1114 A ? -0.3 +18 ILE 18 A 1113 A ? VAL 44 A 1139 A ? -0.2 LEU 82 A 1177 A ? -0.1 ILE 20 A 1115 A ? -0.4 GLY 17 A 1112 A ? -0.3 +19 SER 19 A 1114 A ? LYS 43 A 1138 A ? -2.5 GLY 17 A 1112 A ? -0.3 SER 42 A 1137 A ? -2.7 LYS 43 A 1138 A ? -1.4 +20 ILE 20 A 1115 A ? ILE 18 A 1113 A ? -0.4 ILE 41 A 1136 A ? -0.3 GLY 22 A 1117 A ? -0.3 ILE 41 A 1136 A ? -0.2 +21 ARG 21 A 1116 A ? PHE 40 A 1135 A ? -2.3 SER 19 A 1114 A ? -0.3 PHE 40 A 1135 A ? -2.6 GLY 23 A 1118 A ? -0.3 +22 GLY 22 A 1117 A ? ILE 20 A 1115 A ? -0.3 ILE 39 A 1134 A ? -0.2 ILE 39 A 1134 A ? -0.3 ALA 24 A 1119 A ? -0.2 +23 GLY 23 A 1118 A ? GLY 38 A 1133 A ? -1.6 ARG 21 A 1116 A ? -0.3 THR 74 A 1169 A ? -0.1 GLY 38 A 1133 A ? -0.1 +24 ALA 24 A 1119 A ? LEU 73 A 1168 A ? -0.4 GLY 22 A 1117 A ? -0.2 GLY 26 A 1121 A ? -0.2 HIS 75 A 1170 A ? -0.1 +25 ARG 25 A 1120 A ? GLY 26 A 1121 A ? -0.1 PRO 34 A 1129 A ? -0.0 ALA 24 A 1119 A ? -0.1 GLU 37 A 1132 A ? -0.1 +26 GLY 26 A 1121 A ? ALA 24 A 1119 A ? -0.2 ASN 30 A 1125 A ? -0.0 GLY 29 A 1124 A ? -2.0 ARG 25 A 1120 A ? -0.1 +27 HIS 27 A 1122 A ? ALA 28 A 1123 A ? -0.3 ASN 30 A 1125 A ? -0.1 ARG 25 A 1120 A ? -0.0 ? ? ? ? ? ? ? +28 ALA 28 A 1123 A ? ASN 30 A 1125 A ? -0.0 ? ? ? ? ? ? ? HIS 27 A 1122 A ? -0.3 ARG 25 A 1120 A ? -0.0 +29 GLY 29 A 1124 A ? GLY 26 A 1121 A ? -2.0 ASN 30 A 1125 A ? -0.0 ARG 32 A 1127 A ? -0.1 ALA 24 A 1119 A ? -0.0 +30 ASN 30 A 1125 A ? ASP 33 A 1128 A ? -0.3 PRO 31 A 1126 A ? -0.1 ASP 33 A 1128 A ? -2.5 ASP 36 A 1131 A ? -0.2 +31 PRO 31 A 1126 A ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ASN 30 A 1125 A ? -0.1 GLY 29 A 1124 A ? -0.0 +32 ARG 32 A 1127 A ? ASP 33 A 1128 A ? -0.3 GLY 29 A 1124 A ? -0.1 GLY 29 A 1124 A ? -0.0 ASN 30 A 1125 A ? -0.0 +33 ASP 33 A 1128 A ? ASN 30 A 1125 A ? -2.5 PRO 34 A 1129 A ? -0.1 ASP 36 A 1131 A ? -0.6 ASN 30 A 1125 A ? -0.3 +34 PRO 34 A 1129 A ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? GLU 37 A 1132 A ? -1.2 ASP 33 A 1128 A ? -0.1 +35 THR 35 A 1130 A ? ASP 36 A 1131 A ? -0.3 GLU 37 A 1132 A ? -0.1 GLY 38 A 1133 A ? -0.4 ASP 33 A 1128 A ? -0.0 +36 ASP 36 A 1131 A ? ASP 33 A 1128 A ? -0.6 GLU 37 A 1132 A ? -0.2 THR 35 A 1130 A ? -0.3 GLY 23 A 1118 A ? -0.1 +37 GLU 37 A 1132 A ? PRO 34 A 1129 A ? -1.2 GLY 22 A 1117 A ? -0.1 GLY 72 A 1167 A ? -0.3 ASP 36 A 1131 A ? -0.2 +38 GLY 38 A 1133 A ? THR 35 A 1130 A ? -0.4 GLY 22 A 1117 A ? -0.1 GLY 23 A 1118 A ? -1.6 PHE 40 A 1135 A ? -0.5 +39 ILE 39 A 1134 A ? LEU 62 A 1157 A ? -0.5 GLY 22 A 1117 A ? -0.3 LEU 62 A 1157 A ? -2.9 ILE 41 A 1136 A ? -0.3 +40 PHE 40 A 1135 A ? ARG 21 A 1116 A ? -2.6 GLY 38 A 1133 A ? -0.5 ARG 21 A 1116 A ? -2.3 SER 42 A 1137 A ? -0.5 +41 ILE 41 A 1136 A ? LEU 60 A 1155 A ? -2.6 ILE 39 A 1134 A ? -0.3 GLY 59 A 1154 A ? -2.9 ILE 20 A 1115 A ? -0.3 +42 SER 42 A 1137 A ? SER 19 A 1114 A ? -2.7 PHE 40 A 1135 A ? -0.5 VAL 44 A 1139 A ? -0.3 ILE 20 A 1115 A ? -0.2 +43 LYS 43 A 1138 A ? SER 19 A 1114 A ? -1.4 ARG 57 A 1152 A ? -0.1 SER 19 A 1114 A ? -2.5 SER 45 A 1140 A ? -0.5 +44 VAL 44 A 1139 A ? SER 42 A 1137 A ? -0.3 ILE 18 A 1113 A ? -0.2 ILE 18 A 1113 A ? -0.2 VAL 58 A 1153 A ? -0.1 +45 SER 45 A 1140 A ? GLY 17 A 1112 A ? -2.3 LYS 43 A 1138 A ? -0.5 GLY 48 A 1143 A ? -1.1 GLY 51 A 1146 A ? -0.6 +46 PRO 46 A 1141 A ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? SER 45 A 1140 A ? -0.2 GLY 54 A 1149 A ? -0.1 +47 THR 47 A 1142 A ? GLY 51 A 1146 A ? -0.1 ARG 52 A 1147 A ? -0.1 ALA 49 A 1144 A ? -0.1 SER 45 A 1140 A ? -0.1 +48 GLY 48 A 1143 A ? SER 45 A 1140 A ? -1.1 GLY 17 A 1112 A ? -0.2 ARG 52 A 1147 A ? -2.6 ASP 53 A 1148 A ? -0.2 +49 ALA 49 A 1144 A ? GLY 15 A 1110 A ? -0.6 ALA 50 A 1145 A ? -0.2 ASP 53 A 1148 A ? -2.2 GLY 17 A 1112 A ? -0.2 +50 ALA 50 A 1145 A ? LEU 16 A 1111 A ? -2.6 ARG 52 A 1147 A ? -0.2 GLY 54 A 1149 A ? -1.7 LEU 56 A 1151 A ? -0.4 +51 GLY 51 A 1146 A ? SER 45 A 1140 A ? -0.6 LEU 16 A 1111 A ? -0.3 ALA 49 A 1144 A ? -0.2 ALA 50 A 1145 A ? -0.2 +52 ARG 52 A 1147 A ? GLY 48 A 1143 A ? -2.6 ASP 53 A 1148 A ? -0.2 GLY 51 A 1146 A ? -0.2 ALA 50 A 1145 A ? -0.2 +53 ASP 53 A 1148 A ? ALA 49 A 1144 A ? -2.2 GLY 48 A 1143 A ? -0.2 ARG 52 A 1147 A ? -0.2 GLY 51 A 1146 A ? -0.2 +54 GLY 54 A 1149 A ? ALA 50 A 1145 A ? -1.7 ALA 49 A 1144 A ? -0.2 GLY 51 A 1146 A ? -0.1 ASP 53 A 1148 A ? -0.1 +55 ARG 55 A 1150 A ? ALA 50 A 1145 A ? -0.3 ARG 57 A 1152 A ? -0.0 GLY 51 A 1146 A ? -0.1 ALA 50 A 1145 A ? -0.1 +56 LEU 56 A 1151 A ? ALA 50 A 1145 A ? -0.4 ARG 57 A 1152 A ? -0.0 VAL 58 A 1153 A ? -0.3 GLY 54 A 1149 A ? -0.1 +57 ARG 57 A 1152 A ? LYS 43 A 1138 A ? -0.0 ILE 41 A 1136 A ? -0.0 LEU 60 A 1155 A ? -1.6 ILE 41 A 1136 A ? -0.2 +58 VAL 58 A 1153 A ? LEU 56 A 1151 A ? -0.3 GLY 59 A 1154 A ? -0.2 SER 42 A 1137 A ? -0.2 ARG 61 A 1156 A ? -0.1 +59 GLY 59 A 1154 A ? ILE 41 A 1136 A ? -2.9 LEU 60 A 1155 A ? -0.4 VAL 58 A 1153 A ? -0.2 ARG 61 A 1156 A ? -0.1 +60 LEU 60 A 1155 A ? ARG 57 A 1152 A ? -1.6 ILE 41 A 1136 A ? -0.1 ILE 41 A 1136 A ? -2.6 LEU 62 A 1157 A ? -0.4 +61 ARG 61 A 1156 A ? CYS 94 A 1189 A ? -2.7 PHE 40 A 1135 A ? -0.2 CYS 94 A 1189 A ? -1.8 LEU 63 A 1158 A ? -0.6 +62 LEU 62 A 1157 A ? ILE 39 A 1134 A ? -2.9 LEU 60 A 1155 A ? -0.4 ILE 39 A 1134 A ? -0.5 VAL 93 A 1188 A ? -0.2 +63 LEU 63 A 1158 A ? LEU 92 A 1187 A ? -3.0 ARG 61 A 1156 A ? -0.6 LEU 70 A 1165 A ? -2.3 LEU 71 A 1166 A ? -0.4 +64 GLU 64 A 1159 A ? LEU 92 A 1187 A ? -1.1 SER 69 A 1164 A ? -0.3 LEU 92 A 1187 A ? -2.3 ASN 66 A 1161 A ? -0.4 +65 VAL 65 A 1160 A ? GLN 68 A 1163 A ? -2.0 LEU 63 A 1158 A ? -0.3 GLN 68 A 1163 A ? -1.9 VAL 91 A 1186 A ? -0.2 +66 ASN 66 A 1161 A ? THR 90 A 1185 A ? -2.9 GLU 64 A 1159 A ? -0.4 VAL 91 A 1186 A ? -0.1 VAL 65 A 1160 A ? -0.1 +67 GLN 67 A 1162 A ? GLN 68 A 1163 A ? -0.2 THR 90 A 1185 A ? -0.2 SER 69 A 1164 A ? -0.5 ASN 66 A 1161 A ? -0.3 +68 GLN 68 A 1163 A ? VAL 65 A 1160 A ? -1.9 LEU 81 A 1176 A ? -0.0 VAL 65 A 1160 A ? -2.0 GLN 67 A 1162 A ? -0.2 +69 SER 69 A 1164 A ? GLN 67 A 1162 A ? -0.5 GLU 64 A 1159 A ? -0.2 GLU 64 A 1159 A ? -0.3 LEU 63 A 1158 A ? -0.1 +70 LEU 70 A 1165 A ? LEU 63 A 1158 A ? -2.3 GLN 68 A 1163 A ? -0.1 LEU 73 A 1168 A ? -2.2 SER 69 A 1164 A ? -0.1 +71 LEU 71 A 1166 A ? LEU 63 A 1158 A ? -0.4 GLY 72 A 1167 A ? -0.3 THR 74 A 1169 A ? -0.1 GLY 38 A 1133 A ? -0.1 +72 GLY 72 A 1167 A ? GLU 37 A 1132 A ? -0.3 LEU 73 A 1168 A ? -0.3 LEU 71 A 1166 A ? -0.3 THR 74 A 1169 A ? -0.1 +73 LEU 73 A 1168 A ? LEU 70 A 1165 A ? -2.2 THR 74 A 1169 A ? -0.1 ALA 24 A 1119 A ? -0.4 GLY 72 A 1167 A ? -0.3 +74 THR 74 A 1169 A ? GLY 72 A 1167 A ? -0.1 HIS 75 A 1170 A ? -0.1 ALA 78 A 1173 A ? -2.2 GLU 77 A 1172 A ? -0.2 +75 HIS 75 A 1170 A ? GLY 76 A 1171 A ? -0.2 GLU 77 A 1172 A ? -0.2 VAL 79 A 1174 A ? -2.6 GLN 80 A 1175 A ? -0.2 +76 GLY 76 A 1171 A ? GLU 77 A 1172 A ? -0.2 ALA 78 A 1173 A ? -0.2 GLN 80 A 1175 A ? -2.1 HIS 75 A 1170 A ? -0.2 +77 GLU 77 A 1172 A ? VAL 79 A 1174 A ? -0.2 THR 74 A 1169 A ? -0.2 LEU 81 A 1176 A ? -1.9 GLY 76 A 1171 A ? -0.2 +78 ALA 78 A 1173 A ? THR 74 A 1169 A ? -2.2 GLN 80 A 1175 A ? -0.2 LEU 82 A 1177 A ? -2.0 GLY 76 A 1171 A ? -0.2 +79 VAL 79 A 1174 A ? HIS 75 A 1170 A ? -2.6 GLN 80 A 1175 A ? -0.2 ARG 83 A 1178 A ? -0.6 GLU 77 A 1172 A ? -0.2 +80 GLN 80 A 1175 A ? GLY 76 A 1171 A ? -2.1 LEU 81 A 1176 A ? -0.2 ARG 83 A 1178 A ? -1.2 VAL 79 A 1174 A ? -0.2 +81 LEU 81 A 1176 A ? GLU 77 A 1172 A ? -1.9 LEU 82 A 1177 A ? -0.3 SER 84 A 1179 A ? -1.6 GLN 80 A 1175 A ? -0.2 +82 LEU 82 A 1177 A ? ALA 78 A 1173 A ? -2.0 ARG 83 A 1178 A ? -0.3 LEU 16 A 1111 A ? -2.4 LEU 81 A 1176 A ? -0.3 +83 ARG 83 A 1178 A ? GLN 80 A 1175 A ? -1.2 VAL 79 A 1174 A ? -0.6 LEU 82 A 1177 A ? -0.3 LEU 81 A 1176 A ? -0.2 +84 SER 84 A 1179 A ? LEU 81 A 1176 A ? -1.6 VAL 79 A 1174 A ? -0.1 LEU 81 A 1176 A ? -0.1 ASN 66 A 1161 A ? -0.0 +85 VAL 85 A 1180 A ? GLY 13 A 1108 A ? -0.1 ASP 87 A 1182 A ? -0.1 GLY 13 A 1108 A ? -0.2 ASP 87 A 1182 A ? -0.2 +86 GLY 86 A 1181 A ? PRO 12 A 1107 A ? -2.1 ASP 87 A 1182 A ? -0.1 GLU 14 A 1109 A ? -0.2 LEU 89 A 1184 A ? -0.0 +87 ASP 87 A 1182 A ? VAL 85 A 1180 A ? -0.2 GLN 9 A 1104 A ? -0.1 LYS 10 A 1105 A ? -2.1 LEU 89 A 1184 A ? -0.3 +88 THR 88 A 1183 A ? GLN 9 A 1104 A ? -0.3 PRO 12 A 1107 A ? -0.1 THR 90 A 1185 A ? -0.3 GLN 9 A 1104 A ? -0.2 +89 LEU 89 A 1184 A ? ILE 8 A 1103 A ? -1.9 ASP 87 A 1182 A ? -0.3 ILE 8 A 1103 A ? -2.8 VAL 91 A 1186 A ? -0.4 +90 THR 90 A 1185 A ? THR 88 A 1183 A ? -0.3 CYS 7 A 1102 A ? -0.2 ASN 66 A 1161 A ? -2.9 LEU 92 A 1187 A ? -0.4 +91 VAL 91 A 1186 A ? LEU 6 A 1101 A ? -2.4 LEU 89 A 1184 A ? -0.4 LEU 6 A 1101 A ? -2.7 VAL 93 A 1188 A ? -0.6 +92 LEU 92 A 1187 A ? GLU 64 A 1159 A ? -2.3 THR 90 A 1185 A ? -0.4 LEU 63 A 1158 A ? -3.0 GLU 64 A 1159 A ? -1.1 +93 VAL 93 A 1188 A ? ARG 4 A 1099 A ? -2.8 VAL 91 A 1186 A ? -0.6 ARG 4 A 1099 A ? -2.5 LEU 62 A 1157 A ? -0.2 +94 CYS 94 A 1189 A ? ARG 61 A 1156 A ? -1.8 LEU 92 A 1187 A ? -0.3 ARG 61 A 1156 A ? -2.7 LEU 3 A 1098 A ? -0.1 +# +_struct_sheet.id A +_struct_sheet.number_strands 6 +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A A ARG A 4 ? GLN A 9 ? ARG A 1099 GLN A 1104 +A B ILE A 18 ? GLY A 22 ? ILE A 1113 GLY A 1117 +A C ILE A 39 ? VAL A 44 ? ILE A 1134 VAL A 1139 +A D ARG A 61 ? VAL A 65 ? ARG A 1156 VAL A 1160 +A E GLN A 68 ? SER A 69 ? GLN A 1163 SER A 1164 +A F THR A 88 ? VAL A 93 ? THR A 1183 VAL A 1188 +# +loop_ +_dssp_struct_ladder.id +_dssp_struct_ladder.sheet_id +_dssp_struct_ladder.range_id_1 +_dssp_struct_ladder.range_id_2 +_dssp_struct_ladder.type +_dssp_struct_ladder.beg_1_label_comp_id +_dssp_struct_ladder.beg_1_label_asym_id +_dssp_struct_ladder.beg_1_label_seq_id +_dssp_struct_ladder.pdbx_beg_1_PDB_ins_code +_dssp_struct_ladder.end_1_label_comp_id +_dssp_struct_ladder.end_1_label_asym_id +_dssp_struct_ladder.end_1_label_seq_id +_dssp_struct_ladder.pdbx_end_1_PDB_ins_code +_dssp_struct_ladder.beg_1_auth_comp_id +_dssp_struct_ladder.beg_1_auth_asym_id +_dssp_struct_ladder.beg_1_auth_seq_id +_dssp_struct_ladder.end_1_auth_comp_id +_dssp_struct_ladder.end_1_auth_asym_id +_dssp_struct_ladder.end_1_auth_seq_id +_dssp_struct_ladder.beg_2_label_comp_id +_dssp_struct_ladder.beg_2_label_asym_id +_dssp_struct_ladder.beg_2_label_seq_id +_dssp_struct_ladder.pdbx_beg_2_PDB_ins_code +_dssp_struct_ladder.end_2_label_comp_id +_dssp_struct_ladder.end_2_label_asym_id +_dssp_struct_ladder.end_2_label_seq_id +_dssp_struct_ladder.pdbx_end_2_PDB_ins_code +_dssp_struct_ladder.beg_2_auth_comp_id +_dssp_struct_ladder.beg_2_auth_asym_id +_dssp_struct_ladder.beg_2_auth_seq_id +_dssp_struct_ladder.end_2_auth_comp_id +_dssp_struct_ladder.end_2_auth_asym_id +_dssp_struct_ladder.end_2_auth_seq_id +A A A F anti-parallel ARG A 4 ? GLN A 9 ? ARG A 1099 GLN A 1104 VAL A 93 ? THR A 88 ? VAL A 1188 THR A 1183 +B A B C anti-parallel ILE A 18 ? GLY A 22 ? ILE A 1113 GLY A 1117 VAL A 44 ? ILE A 39 ? VAL A 1139 ILE A 1134 +C A C D anti-parallel ILE A 39 ? PHE A 40 ? ILE A 1134 PHE A 1135 LEU A 62 ? ARG A 61 ? LEU A 1157 ARG A 1156 +D A D F anti-parallel LEU A 62 ? VAL A 65 ? LEU A 1157 VAL A 1160 VAL A 93 ? VAL A 91 ? VAL A 1188 VAL A 1186 +E A D E anti-parallel GLU A 64 ? VAL A 65 ? GLU A 1159 VAL A 1160 SER A 69 ? GLN A 68 ? SER A 1164 GLN A 1163 +# +_dssp_statistics.entry_id 6EEY +_dssp_statistics.nr_of_residues 94 +_dssp_statistics.nr_of_chains 1 +_dssp_statistics.nr_of_ss_bridges_total 0 +_dssp_statistics.nr_of_ss_bridges_intra_chain 0 +_dssp_statistics.nr_of_ss_bridges_inter_chain 0 +# +loop_ +_dssp_statistics_hbond.entry_id +_dssp_statistics_hbond.type +_dssp_statistics_hbond.count +_dssp_statistics_hbond.count_per_100 +6EEY O(I)-->H-N(J) 54 57.4 +6EEY 'PARALLEL BRIDGES' 0 0.0 +6EEY 'ANTIPARALLEL BRIDGES' 24 25.5 +6EEY O(I)-->H-N(I-5) 0 0.0 +6EEY O(I)-->H-N(I-4) 0 0.0 +6EEY O(I)-->H-N(I-3) 1 1.1 +6EEY O(I)-->H-N(I-2) 0 0.0 +6EEY O(I)-->H-N(I-1) 0 0.0 +6EEY O(I)-->H-N(I+0) 0 0.0 +6EEY O(I)-->H-N(I+1) 0 0.0 +6EEY O(I)-->H-N(I+2) 3 3.2 +6EEY O(I)-->H-N(I+3) 11 11.7 +6EEY O(I)-->H-N(I+4) 9 9.6 +6EEY O(I)-->H-N(I+5) 0 0.0 +# +loop_ +_dssp_statistics_histogram.entry_id +_dssp_statistics_histogram.type +_dssp_statistics_histogram.1 +_dssp_statistics_histogram.2 +_dssp_statistics_histogram.3 +_dssp_statistics_histogram.4 +_dssp_statistics_histogram.5 +_dssp_statistics_histogram.6 +_dssp_statistics_histogram.7 +_dssp_statistics_histogram.8 +_dssp_statistics_histogram.9 +_dssp_statistics_histogram.10 +_dssp_statistics_histogram.11 +_dssp_statistics_histogram.12 +_dssp_statistics_histogram.13 +_dssp_statistics_histogram.14 +_dssp_statistics_histogram.15 +_dssp_statistics_histogram.16 +_dssp_statistics_histogram.17 +_dssp_statistics_histogram.18 +_dssp_statistics_histogram.19 +_dssp_statistics_histogram.20 +_dssp_statistics_histogram.21 +_dssp_statistics_histogram.22 +_dssp_statistics_histogram.23 +_dssp_statistics_histogram.24 +_dssp_statistics_histogram.25 +_dssp_statistics_histogram.26 +_dssp_statistics_histogram.27 +_dssp_statistics_histogram.28 +_dssp_statistics_histogram.29 +_dssp_statistics_histogram.30 +6EEY residues_per_alpha_helix 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +6EEY parallel_bridges_per_ladder 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +6EEY antiparallel_bridges_per_ladder 0 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +6EEY ladders_per_sheet 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +# +loop_ +_dssp_struct_summary.entry_id +_dssp_struct_summary.label_asym_id +_dssp_struct_summary.label_seq_id +_dssp_struct_summary.label_comp_id +_dssp_struct_summary.secondary_structure +_dssp_struct_summary.ss_bridge +_dssp_struct_summary.helix_3_10 +_dssp_struct_summary.helix_alpha +_dssp_struct_summary.helix_pi +_dssp_struct_summary.helix_pp +_dssp_struct_summary.bend +_dssp_struct_summary.chirality +_dssp_struct_summary.sheet +_dssp_struct_summary.strand +_dssp_struct_summary.ladder_1 +_dssp_struct_summary.ladder_2 +_dssp_struct_summary.accessibility +_dssp_struct_summary.TCO +_dssp_struct_summary.kappa +_dssp_struct_summary.alpha +_dssp_struct_summary.phi +_dssp_struct_summary.psi +_dssp_struct_summary.x_ca +_dssp_struct_summary.y_ca +_dssp_struct_summary.z_ca +6EEY A 1 HIS . . . . . . . . . . . . ? . . . . 58.9 18.3 2.6 12.2 +6EEY A 2 MET . . . . . . . - . . . . ? -0.409 . -115.0 -68.4 130.5 18.2 1.1 15.7 +6EEY A 3 LEU . . . . . . . + . . . . ? -0.510 46.5 171.8 -64.1 128.0 17.2 -2.6 15.6 +6EEY A 4 ARG E . . . . . . - A A A . ? -0.998 29.7 -141.5 -145.0 148.0 13.9 -3.1 17.3 +6EEY A 5 GLU E . . . . . . - A A A . ? -0.935 21.0 -166.8 -111.2 124.6 11.4 -5.9 17.7 +6EEY A 6 LEU E . . . . . . - A A A . ? -0.970 12.9 -153.3 -116.6 135.0 7.7 -5.0 17.5 +6EEY A 7 CYS E . . . . . . - A A A . ? -0.950 20.3 -166.2 -106.3 116.1 4.7 -7.1 18.5 +6EEY A 8 ILE E . . . . . . - A A A . ? -0.925 15.1 -130.5 -113.0 126.7 1.7 -6.1 16.5 +6EEY A 9 GLN E . . . . . . + A A A . ? -0.460 36.1 161.0 -69.7 148.2 -1.9 -7.1 17.3 +6EEY A 10 LYS . . . . . . . - . . . . ? -0.978 47.5 -85.1 -156.2 165.5 -4.0 -8.5 14.5 +6EEY A 11 ALA . . > . . . . - . . . . ? -0.452 52.4 -110.1 -71.1 147.7 -7.1 -10.6 13.9 +6EEY A 12 PRO T . 3 . . . S + . . . . ? 0.759 115.4 35.6 -63.0 -25.5 -6.1 -14.3 14.1 +6EEY A 13 GLY T . 3 . . . S + . . . . ? 0.403 100.5 100.5 -101.1 1.1 -6.6 -15.0 10.4 +6EEY A 14 GLU . . < . . . . - . . . . ? -0.506 66.3 -128.5 -88.5 153.9 -5.4 -11.6 9.1 +6EEY A 15 GLY . . . . . . . - . . . . ? -0.298 35.4 -97.0 -85.6 178.2 -2.0 -10.7 7.7 +6EEY A 16 LEU . . . . . . . - . . . . ? 0.789 49.7 -127.9 -69.9 -23.3 0.2 -7.9 8.8 +6EEY A 17 GLY . . . . . . . + . . . . ? 0.864 64.1 120.3 79.0 36.1 -1.1 -5.6 6.0 +6EEY A 18 ILE E . . . . . . - A B B . ? -0.914 53.3 -138.0 -124.3 156.3 2.2 -4.5 4.6 +6EEY A 19 SER E . . . . . . - A B B . ? -0.893 22.7 -159.5 -106.0 149.6 3.8 -4.8 1.2 +6EEY A 20 ILE E . . . . . . - A B B . ? -0.893 10.3 -172.8 -128.0 156.5 7.5 -5.6 0.9 +6EEY A 21 ARG E . . . . . . + A B B . ? -0.912 44.4 44.2 -137.2 167.8 10.2 -5.3 -1.7 +6EEY A 22 GLY E . . . . . . + A B B . ? -0.686 44.5 133.0 100.9 -149.4 13.8 -6.5 -2.1 +6EEY A 23 GLY . . . . . . . + . . . . ? -0.584 67.6 3.3 91.0 -170.5 15.4 -9.8 -1.4 +6EEY A 24 ALA S . . . . . S - . . . . ? -0.256 74.4 -136.1 -54.3 134.9 17.8 -11.8 -3.6 +6EEY A 25 ARG . . . . . . . - . . . . ? -0.576 11.7 -146.4 -93.5 159.9 18.7 -10.0 -6.8 +6EEY A 26 GLY . . > . . . . - . . . . ? 0.147 57.7 -38.1 -97.2 -138.4 18.9 -11.4 -10.3 +6EEY A 27 HIS T . 3 . . . S + . . . . ? 0.527 131.5 58.1 -80.5 -1.9 21.2 -10.7 -13.3 +6EEY A 28 ALA T . 3 . . . S + . . . . ? 0.515 97.4 83.7 -92.7 -10.6 21.2 -6.9 -12.7 +6EEY A 29 GLY S . < . . . S - . . . . ? -0.070 80.7 -117.3 -82.4 -171.9 22.7 -7.5 -9.2 +6EEY A 30 ASN . . > . . . . - . . . . ? -0.860 14.7 -168.5 -134.1 96.5 26.2 -8.1 -8.0 +6EEY A 31 PRO T . 3 . . . S + . . . . ? 0.737 87.6 68.4 -60.5 -19.0 26.9 -11.4 -6.3 +6EEY A 32 ARG T . 3 . . . S + . . . . ? 0.656 111.4 32.6 -68.7 -17.8 30.2 -10.1 -5.1 +6EEY A 33 ASP . . X . . . . + . . . . ? -0.706 65.8 169.3 -142.5 83.7 28.3 -7.7 -2.8 +6EEY A 34 PRO G . > . . . . + . . . . ? 0.286 51.4 102.0 -81.7 14.3 25.1 -9.3 -1.6 +6EEY A 35 THR G . 3 . . . . + . . . . ? 0.513 69.2 67.0 -81.7 -0.1 24.4 -6.5 1.0 +6EEY A 36 ASP G . < . . . S + . . . . ? 0.181 76.0 91.4 -101.2 21.2 21.8 -4.9 -1.2 +6EEY A 37 GLU . . < . . . . + . . . . ? 0.145 55.6 134.3 -102.7 21.9 19.4 -7.8 -0.9 +6EEY A 38 GLY . . . . . . . - . . . . ? -0.167 55.9 -120.9 -66.5 157.4 17.5 -6.6 2.2 +6EEY A 39 ILE E . . . . . . - A C B C ? -0.896 33.0 -172.7 -101.3 133.4 13.8 -6.7 2.4 +6EEY A 40 PHE E . . . . . . - A C B C ? -0.940 30.3 -107.3 -128.5 149.1 12.0 -3.3 2.9 +6EEY A 41 ILE E . . . . . . + A C B . ? -0.637 34.8 174.9 -74.5 125.3 8.5 -2.2 3.7 +6EEY A 42 SER E . . . . . . + A C . . ? 0.636 63.8 14.4 -108.1 -17.2 7.0 -0.7 0.5 +6EEY A 43 LYS E . . . . . . - A C B . ? -0.979 53.2 -158.1 -155.0 144.9 3.4 -0.1 1.6 +6EEY A 44 VAL E . . . . . . - A C B . ? -0.976 24.6 -136.0 -120.7 118.3 1.5 0.0 4.9 +6EEY A 45 SER . . > . . . . - . . . . ? -0.527 10.5 -140.3 -71.1 126.5 -2.2 -0.5 4.4 +6EEY A 46 PRO T . 3 . . . S + . . . . ? 0.846 100.8 39.9 -60.3 -33.5 -4.1 2.0 6.5 +6EEY A 47 THR T . 3 . . . S + . . . . ? 0.506 99.8 92.8 -95.7 -3.5 -6.8 -0.5 7.6 +6EEY A 48 GLY S . < > . . S - . . . . ? -0.249 94.6 -92.5 -82.5 177.8 -4.5 -3.4 8.0 +6EEY A 49 ALA H . . > . . S + . . . . ? 0.893 124.1 48.3 -63.6 -43.0 -2.8 -4.5 11.3 +6EEY A 50 ALA H . . > . . S + . . . . ? 0.905 113.0 49.6 -63.3 -39.7 0.4 -2.5 10.8 +6EEY A 51 GLY H . . 4 . . S + . . . . ? 0.928 110.7 49.1 -65.5 -42.1 -1.5 0.6 9.8 +6EEY A 52 ARG H . . < . . S + . . . . ? 0.874 108.9 52.9 -66.2 -38.8 -3.8 0.3 12.9 +6EEY A 53 ASP H . . < . . S - . . . . ? 0.863 95.9 -151.2 -66.4 -37.6 -0.9 -0.2 15.2 +6EEY A 54 GLY . . . < . . . + . . . . ? 0.298 65.8 93.2 93.0 -11.4 0.7 3.0 13.8 +6EEY A 55 ARG . . . . . . . + . . . . ? 0.923 62.0 79.6 -87.0 -47.7 4.4 2.3 14.2 +6EEY A 56 LEU . . . . . . . - . . . . ? -0.314 57.9 -177.1 -68.7 150.3 5.6 0.7 11.0 +6EEY A 57 ARG . . > . . . . - . . . . ? -0.956 35.2 -84.9 -138.1 156.1 6.4 2.9 8.0 +6EEY A 58 VAL T . 3 . . . S + . . . . ? -0.338 110.8 37.8 -52.1 136.5 7.5 2.6 4.5 +6EEY A 59 GLY T . 3 . . . S + . . . . ? 0.142 78.5 134.0 101.4 -14.2 11.2 2.3 4.2 +6EEY A 60 LEU . . < . . . . - . . . . ? -0.419 57.6 -123.3 -67.5 140.2 11.9 0.2 7.2 +6EEY A 61 ARG E . . . . . . - A D C . ? -0.724 22.1 -149.9 -78.8 131.4 14.3 -2.8 6.7 +6EEY A 62 LEU E . . . . . . + A D C D ? -0.941 24.9 166.7 -111.9 111.8 12.5 -6.0 7.7 +6EEY A 63 LEU E . . . . . . + A D . . ? 0.780 62.9 9.4 -94.6 -36.7 15.0 -8.6 9.1 +6EEY A 64 GLU E . . . . . . - A D E D ? -0.990 50.9 -157.7 -147.4 150.3 12.7 -11.2 10.7 +6EEY A 65 VAL E . > . . . S - A D E D ? -0.999 88.3 -7.6 -128.4 129.8 9.1 -12.1 10.9 +6EEY A 66 ASN T . 3 . . . S - . . . . ? 0.894 131.9 -55.8 48.8 43.5 8.0 -14.3 13.9 +6EEY A 67 GLN T . 3 . . . S + . . . . ? 0.475 112.0 121.2 74.3 8.8 11.7 -14.7 14.8 +6EEY A 68 GLN E . < . . . . - A E E . ? -0.895 64.7 -119.0 -111.6 127.2 12.6 -16.1 11.4 +6EEY A 69 SER E . . . . . . - A E E . ? -0.344 10.5 -155.5 -59.5 135.7 15.2 -14.5 9.2 +6EEY A 70 LEU . . > . . . . + . . . . ? 0.527 51.2 129.9 -85.1 -3.3 14.0 -13.3 5.8 +6EEY A 71 LEU T . 3 . . . S - . . . . ? -0.287 83.3 -2.8 -63.5 127.0 17.5 -13.6 4.3 +6EEY A 72 GLY T . 3 . . . S + . . . . ? 0.372 97.6 135.4 76.5 -5.7 17.4 -15.5 1.0 +6EEY A 73 LEU . . < . . . . - . . . . ? -0.466 59.9 -110.7 -70.8 149.9 13.6 -16.2 1.3 +6EEY A 74 THR . . . > . . . - . . . . ? -0.379 29.4 -108.5 -67.2 158.7 11.6 -15.7 -1.8 +6EEY A 75 HIS H . . > . . S + . . . . ? 0.899 120.6 52.4 -51.8 -47.1 9.2 -12.8 -1.9 +6EEY A 76 GLY H . . > . . S + . . . . ? 0.847 107.4 50.6 -64.2 -36.6 6.3 -15.3 -1.6 +6EEY A 77 GLU H . . > . . S + . . . . ? 0.870 110.8 49.2 -69.0 -37.0 7.7 -17.0 1.4 +6EEY A 78 ALA H . . X . . S + . . . . ? 0.932 110.3 50.9 -67.4 -42.8 8.2 -13.7 3.2 +6EEY A 79 VAL H . . X . . S + . . . . ? 0.916 107.6 54.0 -59.9 -40.2 4.7 -12.7 2.4 +6EEY A 80 GLN H . > < . . S + . . . . ? 0.909 105.8 51.9 -61.8 -40.3 3.5 -16.0 3.8 +6EEY A 81 LEU H . > < . . S + . . . . ? 0.901 106.3 54.9 -59.1 -40.4 5.3 -15.3 7.0 +6EEY A 82 LEU H . 3 < . . S + . . . . ? 0.613 107.7 51.4 -69.6 -9.5 3.5 -12.0 7.1 +6EEY A 83 ARG T . < < . . S + . . . . ? 0.200 80.1 140.4 -109.2 14.0 0.3 -13.9 6.8 +6EEY A 84 SER . . < . . . . - . . . . ? -0.187 56.7 -109.1 -58.2 144.4 1.0 -16.3 9.7 +6EEY A 85 VAL . . . . . . . + . . . . ? -0.243 67.9 91.6 -70.1 164.0 -1.9 -17.1 11.9 +6EEY A 86 GLY S . . . . . S - . . . . ? -0.467 79.9 -96.2 128.3 158.5 -2.1 -15.7 15.4 +6EEY A 87 ASP S . . . . . S + . . . . ? 0.451 108.9 30.7 -88.3 2.2 -3.5 -12.7 17.3 +6EEY A 88 THR E . . . . . . - A F A . ? -0.961 65.3 -160.9 -142.4 165.1 -0.1 -11.0 17.2 +6EEY A 89 LEU E . . . . . . - A F A . ? -0.983 13.2 -144.3 -142.4 142.1 2.8 -11.0 14.7 +6EEY A 90 THR E . . . . . . - A F A . ? -0.845 14.3 -173.6 -111.0 142.1 6.3 -9.9 15.5 +6EEY A 91 VAL E . . . . . . - A F A D ? -0.971 18.2 -146.3 -128.0 151.3 8.8 -8.2 13.2 +6EEY A 92 LEU E . . . . . . + A F A D ? -0.973 38.7 159.7 -114.2 116.7 12.4 -7.2 13.6 +6EEY A 93 VAL E . . . . . . . A F A D ? -0.849 . . -133.2 166.9 13.0 -4.0 11.8 +6EEY A 94 CYS . . . . . . . . . . . . ? -0.984 . . -155.1 . 15.3 -1.0 11.6 +# +loop_ +_struct_conf_type.id +_struct_conf_type.criteria +STRN DSSP +TURN_TY1_P DSSP +BEND DSSP +HELX_RH_3T_P DSSP +HELX_RH_AL_P DSSP +# +loop_ +_struct_conf.id +_struct_conf.conf_type_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +STRN1 STRN ARG A 4 ? GLN A 9 ? ARG A 1099 GLN A 1104 +TURN_TY1_P1 TURN_TY1_P PRO A 12 ? GLY A 13 ? PRO A 1107 GLY A 1108 +STRN2 STRN ILE A 18 ? GLY A 22 ? ILE A 1113 GLY A 1117 +BEND1 BEND ALA A 24 ? ALA A 24 ? ALA A 1119 ALA A 1119 +TURN_TY1_P2 TURN_TY1_P HIS A 27 ? ALA A 28 ? HIS A 1122 ALA A 1123 +BEND2 BEND GLY A 29 ? GLY A 29 ? GLY A 1124 GLY A 1124 +TURN_TY1_P3 TURN_TY1_P PRO A 31 ? ARG A 32 ? PRO A 1126 ARG A 1127 +HELX_RH_3T_P1 HELX_RH_3T_P PRO A 34 ? ASP A 36 ? PRO A 1129 ASP A 1131 +STRN3 STRN ILE A 39 ? VAL A 44 ? ILE A 1134 VAL A 1139 +TURN_TY1_P4 TURN_TY1_P PRO A 46 ? THR A 47 ? PRO A 1141 THR A 1142 +BEND3 BEND GLY A 48 ? GLY A 48 ? GLY A 1143 GLY A 1143 +HELX_RH_AL_P1 HELX_RH_AL_P ALA A 49 ? ASP A 53 ? ALA A 1144 ASP A 1148 +TURN_TY1_P5 TURN_TY1_P VAL A 58 ? GLY A 59 ? VAL A 1153 GLY A 1154 +STRN4 STRN ARG A 61 ? VAL A 65 ? ARG A 1156 VAL A 1160 +TURN_TY1_P6 TURN_TY1_P ASN A 66 ? GLN A 67 ? ASN A 1161 GLN A 1162 +STRN5 STRN GLN A 68 ? SER A 69 ? GLN A 1163 SER A 1164 +TURN_TY1_P7 TURN_TY1_P LEU A 71 ? GLY A 72 ? LEU A 1166 GLY A 1167 +HELX_RH_AL_P2 HELX_RH_AL_P HIS A 75 ? LEU A 82 ? HIS A 1170 LEU A 1177 +TURN_TY1_P8 TURN_TY1_P ARG A 83 ? ARG A 83 ? ARG A 1178 ARG A 1178 +BEND4 BEND GLY A 86 ? ASP A 87 ? GLY A 1181 ASP A 1182 +STRN6 STRN THR A 88 ? VAL A 93 ? THR A 1183 VAL A 1188 +# diff --git a/tests/test_utils.py b/tests/test_utils.py index 0239779..83f878c 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -12,6 +12,8 @@ All test cases created with assistance from Claude Code and refined. """ +from pathlib import Path + import matplotlib import numpy as np import pytest @@ -30,6 +32,7 @@ compute_rmsd, normalize_ins_code, ot_coupling, + parse_split_file, # Visualization plot_3d_frame, # Feature encoding @@ -131,6 +134,46 @@ def test_normalize_valid_code(self): assert normalize_ins_code(" B ") == "B" +@pytest.mark.unit +class TestSplitFileParsing: + """Tests for parse_split_file CIF/PDB structure-path resolution.""" + + @staticmethod + def _write_split( + tmp_path: Path, pdb_id: str, suffixes: list[str] + ) -> tuple[Path, Path]: + """Write a structure dir (with the given suffixes) and a one-line split file.""" + base_dir = tmp_path / "pdbs" + structure_dir = base_dir / pdb_id + structure_dir.mkdir(parents=True, exist_ok=True) + for suffix in suffixes: + (structure_dir / f"{pdb_id}_final{suffix}").write_text("") + + split_file = tmp_path / "split.txt" + split_file.write_text(f"{pdb_id}_final\n") + return split_file, base_dir + + def test_prefers_existing_cif(self, tmp_path): + split_file, base_dir = self._write_split(tmp_path, "abcd", [".cif", ".pdb"]) + + entries = parse_split_file(split_file, base_dir) + + assert entries[0]["struc_path"] == base_dir / "abcd" / "abcd_final.cif" + + def test_falls_back_to_pdb(self, tmp_path): + split_file, base_dir = self._write_split(tmp_path, "wxyz", [".pdb"]) + + entries = parse_split_file(split_file, base_dir) + + assert entries[0]["struc_path"] == base_dir / "wxyz" / "wxyz_final.pdb" + + def test_raises_when_structure_missing(self, tmp_path): + split_file, base_dir = self._write_split(tmp_path, "missing", []) + + with pytest.raises(FileNotFoundError): + parse_split_file(split_file, base_dir) + + @pytest.mark.unit class TestAtom37ToAtoms: """Tests for atom37 representation conversion.""" diff --git a/uv.lock b/uv.lock index 2adbd1f..d8ea928 100644 --- a/uv.lock +++ b/uv.lock @@ -1,5 +1,5 @@ version = 1 -revision = 3 +revision = 2 requires-python = "==3.12.*" resolution-markers = [ "platform_machine != 'aarch64' and sys_platform == 'linux'", @@ -642,6 +642,18 @@ wheels = [ { url = "https://files.pythonhosted.org/packages/56/6d/0d9848617b9f753b87f214f1c682592f7ca42de085f564352f10f0843026/ipywidgets-8.1.8-py3-none-any.whl", hash = "sha256:ecaca67aed704a338f88f67b1181b58f821ab5dc89c1f0f5ef99db43c1c2921e", size = 139808, upload-time = "2025-11-01T21:18:10.956Z" }, ] +[[package]] +name = "jaxtyping" +version = "0.3.11" +source = { registry = "https://pypi.org/simple" } +dependencies = [ + { name = "wadler-lindig" }, +] +sdist = { url = "https://files.pythonhosted.org/packages/91/c1/091b8852bd7cbf50bd655543c8506033cf4029300c67f8c176c1286879a9/jaxtyping-0.3.11.tar.gz", hash = "sha256:b09c14acf6686feb9e0df5b0d8c6e7c5b6f8d36bf059ee54cd522a186c2ef050", size = 46489, upload-time = "2026-06-13T18:35:23.167Z" } +wheels = [ + { url = "https://files.pythonhosted.org/packages/8b/38/c66bbdc5047f4776c2bd3e47e5295a350e3fa44d5b8942105e71c2a876a0/jaxtyping-0.3.11-py3-none-any.whl", hash = "sha256:8a4bedc4e3f963fa82df41bd13c7ebc2bad925601eb48614c65798f21329d4e3", size = 56593, upload-time = "2026-06-13T18:35:22.01Z" }, +] + [[package]] name = "jedi" version = "0.19.2" @@ -714,25 +726,6 @@ wheels = [ { url = "https://files.pythonhosted.org/packages/e2/92/5f3068cf15ee5cb624a0c7596e67e2a0bb2adee33f71c379054a491d07da/kiwisolver-1.4.9-cp312-cp312-win_arm64.whl", hash = "sha256:2c1a4f57df73965f3f14df20b80ee29e6a7930a57d2d9e8491a25f676e197c60", size = 64992, upload-time = "2025-08-10T21:26:25.732Z" }, ] -[[package]] -name = "librt" -version = "0.7.4" -source = { registry = "https://pypi.org/simple" } -sdist = { url = "https://files.pythonhosted.org/packages/93/e4/b59bdf1197fdf9888452ea4d2048cdad61aef85eb83e99dc52551d7fdc04/librt-0.7.4.tar.gz", hash = "sha256:3871af56c59864d5fd21d1ac001eb2fb3b140d52ba0454720f2e4a19812404ba", size = 145862, upload-time = "2025-12-15T16:52:43.862Z" } -wheels = [ - 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