diff --git a/.github/workflows/test_integration.yaml b/.github/workflows/test_integration.yaml new file mode 100644 index 00000000..c1aeaf5f --- /dev/null +++ b/.github/workflows/test_integration.yaml @@ -0,0 +1,51 @@ +name: integration-tests + +on: + push: + branches: [main, production] + pull_request: + workflow_dispatch: + +concurrency: + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: true + +jobs: + rf3-integration: + name: pytest (rf3 integration) + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + + - uses: actions/setup-python@v5 + with: + python-version: "3.12" + cache: pip + cache-dependency-path: pyproject.toml + + - name: Install package + dev extras + run: pip install -e ".[dev]" + + - name: Cache RF3 checkpoint + id: cache-ckpt + uses: actions/cache@v4 + with: + path: ~/.cache/rf3_checkpoints + key: rf3-ckpt-rf3_foundry_01_24_latest_remapped + + - name: Download RF3 checkpoint + if: steps.cache-ckpt.outputs.cache-hit != 'true' + run: | + mkdir -p ~/.cache/rf3_checkpoints + wget -q \ + -O ~/.cache/rf3_checkpoints/rf3_foundry_01_24_latest_remapped.ckpt \ + http://files.ipd.uw.edu/pub/rf3/rf3_foundry_01_24_latest_remapped.ckpt + + - name: Run integration tests + run: | + RF3_CKPT_PATH="$HOME/.cache/rf3_checkpoints/rf3_foundry_01_24_latest_remapped.ckpt" \ + pytest models/rf3/tests/integration/ \ + -m integration \ + -v \ + --tb=short diff --git a/models/rf3/src/rf3/inference_engines/rf3.py b/models/rf3/src/rf3/inference_engines/rf3.py index c1ab1f24..644194c8 100644 --- a/models/rf3/src/rf3/inference_engines/rf3.py +++ b/models/rf3/src/rf3/inference_engines/rf3.py @@ -572,22 +572,24 @@ def run( # Handle early stopping if network_output.get("early_stopped", False): ranked_logger.warning( - f"Early stopping triggered for {input_spec.example_id} " - f"with mean pLDDT {network_output['mean_plddt']:.2f} < " - f"{self.early_stopping_plddt_threshold:.2f}!" + f"Early stopping triggered for {input_spec.example_id}: " + f"mean pLDDT {network_output['mean_plddt']:.2f} is below threshold " + f"{self.early_stopping_plddt_threshold:.2f}. " + f"No structure will be written for this input." ) if out_dir: - # Save early stop info to disk - dict_to_save = { - k: v for k, v in network_output.items() if v is not None - } - df_to_save = pd.DataFrame([dict_to_save]) - df_to_save.to_csv(example_out_dir / "score.csv", index=False) - - df_to_save = pd.DataFrame([metrics_output]) - df_to_save.to_csv( - example_out_dir / f"{input_spec.example_id}_metrics.csv", + # Write a ranking_scores.csv that records the early-stop outcome so + # downstream tooling (and skip_existing) always finds a consistent file. + pd.DataFrame( + [ + { + "early_stopped": True, + "mean_plddt": network_output.get("mean_plddt"), + } + ] + ).to_csv( + example_out_dir / f"{input_spec.example_id}_ranking_scores.csv", index=False, ) else: diff --git a/models/rf3/src/rf3/model/RF3.py b/models/rf3/src/rf3/model/RF3.py index 2fa4281b..3ce6c549 100644 --- a/models/rf3/src/rf3/model/RF3.py +++ b/models/rf3/src/rf3/model/RF3.py @@ -430,10 +430,14 @@ def forward( return result | early_stop_data # (We use `deque` with maxlen=1 to ensure that we only keep the last output in memory) - try: - recycling_outputs = deque(recycling_output_generator, maxlen=1).pop() - except IndexError: - # Handle the case where the generator is empty + remaining = deque(recycling_output_generator, maxlen=1) + if remaining: + recycling_outputs = remaining.pop() + elif should_early_stop_fn: + # n_recycles=1: the single recycle was already consumed by next() for + # the early-stop check; reuse it as the final recycling output. + recycling_outputs = first_recycle_outputs + else: raise RuntimeError("Recycling generator produced no outputs") # Predict the distogram from the pair representation diff --git a/models/rf3/src/rf3/utils/inference.py b/models/rf3/src/rf3/utils/inference.py index 6babcbc8..e203c56f 100644 --- a/models/rf3/src/rf3/utils/inference.py +++ b/models/rf3/src/rf3/utils/inference.py @@ -322,7 +322,7 @@ def example_exists(example_id: str) -> bool: example_dir = get_sharded_output_path( example_id, existing_outputs_dir, sharding_pattern ) - return (example_dir / f"{example_id}_metrics.csv").exists() + return (example_dir / f"{example_id}_ranking_scores.csv").exists() inference_inputs = [] diff --git a/models/rf3/tests/data/1cyo.cif b/models/rf3/tests/data/1cyo.cif new file mode 100644 index 00000000..d13153b6 --- /dev/null +++ b/models/rf3/tests/data/1cyo.cif @@ -0,0 +1,2971 @@ +data_1CYO +# +_entry.id 1CYO +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.385 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1CYO pdb_00001cyo 10.2210/pdb1cyo/pdb +WWPDB D_1000172605 ? ? +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 1994-11-30 +2 'Structure model' 1 1 2008-03-24 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2017-11-29 +5 'Structure model' 1 4 2024-02-07 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Derived calculations' +4 4 'Structure model' Other +5 5 'Structure model' 'Data collection' +6 5 'Structure model' 'Database references' +7 5 'Structure model' 'Derived calculations' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' pdbx_database_status +2 4 'Structure model' struct_conf +3 4 'Structure model' struct_conf_type +4 5 'Structure model' chem_comp_atom +5 5 'Structure model' chem_comp_bond +6 5 'Structure model' database_2 +7 5 'Structure model' pdbx_struct_conn_angle +8 5 'Structure model' struct_conn +9 5 'Structure model' struct_site +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_pdbx_database_status.process_site' +2 5 'Structure model' '_database_2.pdbx_DOI' +3 5 'Structure model' '_database_2.pdbx_database_accession' +4 5 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_seq_id' +5 5 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_seq_id' +6 5 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_seq_id' +7 5 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_seq_id' +8 5 'Structure model' '_pdbx_struct_conn_angle.value' +9 5 'Structure model' '_struct_conn.pdbx_dist_value' +10 5 'Structure model' '_struct_conn.ptnr1_auth_comp_id' +11 5 'Structure model' '_struct_conn.ptnr1_auth_seq_id' +12 5 'Structure model' '_struct_conn.ptnr1_label_asym_id' +13 5 'Structure model' '_struct_conn.ptnr1_label_atom_id' +14 5 'Structure model' '_struct_conn.ptnr1_label_comp_id' +15 5 'Structure model' '_struct_conn.ptnr1_label_seq_id' +16 5 'Structure model' '_struct_conn.ptnr2_auth_comp_id' +17 5 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +18 5 'Structure model' '_struct_conn.ptnr2_label_asym_id' +19 5 'Structure model' '_struct_conn.ptnr2_label_atom_id' +20 5 'Structure model' '_struct_conn.ptnr2_label_comp_id' +21 5 'Structure model' '_struct_conn.ptnr2_label_seq_id' +22 5 'Structure model' '_struct_site.pdbx_auth_asym_id' +23 5 'Structure model' '_struct_site.pdbx_auth_comp_id' +24 5 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +_pdbx_database_PDB_obs_spr.id SPRSDE +_pdbx_database_PDB_obs_spr.date 2000-05-15 +_pdbx_database_PDB_obs_spr.pdb_id 1CYO +_pdbx_database_PDB_obs_spr.replace_pdb_id 3B5C +_pdbx_database_PDB_obs_spr.details ? +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1CYO +_pdbx_database_status.recvd_initial_deposition_date 1994-08-03 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site BNL +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.methods_development_category ? +_pdbx_database_status.status_code_nmr_data ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Durley, R.C.E.' 1 +'Mathews, F.S.' 2 +# +loop_ +_citation.id +_citation.title +_citation.journal_abbrev +_citation.journal_volume +_citation.page_first +_citation.page_last +_citation.year +_citation.journal_id_ASTM +_citation.country +_citation.journal_id_ISSN +_citation.journal_id_CSD +_citation.book_publisher +_citation.pdbx_database_id_PubMed +_citation.pdbx_database_id_DOI +primary 'Refinement and structural analysis of bovine cytochrome b5 at 1.5 A resolution.' 'Acta Crystallogr.,Sect.D' 52 +65 76 1996 ABCRE6 DK 0907-4449 0766 ? 15299727 10.1107/S0907444995007827 +1 'Cytochrome B5 and Cytochrome B5 Reductase from a Chemical and X-Ray Diffraction Viewpoint' +'The Enzymes of Biological Membranes. 2Nd Ed. V.4: Bioenergetics of Electron and Proton Transport' 4 235 ? 1985 ? ? +0-306-41454-6 2041 'Plenum Press, New York' ? ? +2 'The X-Ray Crystallographic Structure of Calf Liver Cytochrome B5' +'The Porphyrins V.7: Biochemistry, Pt.B' 7 107 ? 1979 ? ? +0-12-220107-8 2042 'Academic Press, New York' ? ? +3 'The Structure of Cytochrome B5 at 2.0 Angstroms Resolution' +'Cold Spring Harbor Symp.Quant.Biol.' 36 387 ? 1972 CSHSAZ US +0091-7451 0421 ? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Durley, R.C.' 1 ? +primary 'Mathews, F.S.' 2 ? +1 'Mathews, F.S.' 3 ? +1 'Czerwinski, E.W.' 4 ? +2 'Mathews, F.S.' 5 ? +2 'Czerwinski, E.W.' 6 ? +2 'Argos, P.' 7 ? +3 'Mathews, F.S.' 8 ? +3 'Argos, P.' 9 ? +3 'Levine, M.' 10 ? +# +loop_ +_citation_editor.citation_id +_citation_editor.name +_citation_editor.ordinal +1 'Martinosi, A.N.' 1 +2 'Dolphin, D.' 2 +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man 'CYTOCHROME B5' 10651.721 1 ? ? ? ? +2 non-polymer syn 'PROTOPORPHYRIN IX CONTAINING FE' 616.487 1 ? ? ? ? +3 water nat water 18.015 117 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type 'polypeptide(L)' +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code +;SKAVKYYTLEEIQKHNNSKSTWLILHYKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFIIGELH +PDDRSKITKPSES +; +_entity_poly.pdbx_seq_one_letter_code_can +;SKAVKYYTLEEIQKHNNSKSTWLILHYKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFIIGELH +PDDRSKITKPSES +; +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_target_identifier ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'PROTOPORPHYRIN IX CONTAINING FE' HEM +3 water HOH +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 SER n +1 2 LYS n +1 3 ALA n +1 4 VAL n +1 5 LYS n +1 6 TYR n +1 7 TYR n +1 8 THR n +1 9 LEU n +1 10 GLU n +1 11 GLU n +1 12 ILE n +1 13 GLN n +1 14 LYS n +1 15 HIS n +1 16 ASN n +1 17 ASN n +1 18 SER n +1 19 LYS n +1 20 SER n +1 21 THR n +1 22 TRP n +1 23 LEU n +1 24 ILE n +1 25 LEU n +1 26 HIS n +1 27 TYR n +1 28 LYS n +1 29 VAL n +1 30 TYR n +1 31 ASP n +1 32 LEU n +1 33 THR n +1 34 LYS n +1 35 PHE n +1 36 LEU n +1 37 GLU n +1 38 GLU n +1 39 HIS n +1 40 PRO n +1 41 GLY n +1 42 GLY n +1 43 GLU n +1 44 GLU n +1 45 VAL n +1 46 LEU n +1 47 ARG n +1 48 GLU n +1 49 GLN n +1 50 ALA n +1 51 GLY n +1 52 GLY n +1 53 ASP n +1 54 ALA n +1 55 THR n +1 56 GLU n +1 57 ASN n +1 58 PHE n +1 59 GLU n +1 60 ASP n +1 61 VAL n +1 62 GLY n +1 63 HIS n +1 64 SER n +1 65 THR n +1 66 ASP n +1 67 ALA n +1 68 ARG n +1 69 GLU n +1 70 LEU n +1 71 SER n +1 72 LYS n +1 73 THR n +1 74 PHE n +1 75 ILE n +1 76 ILE n +1 77 GLY n +1 78 GLU n +1 79 LEU n +1 80 HIS n +1 81 PRO n +1 82 ASP n +1 83 ASP n +1 84 ARG n +1 85 SER n +1 86 LYS n +1 87 ILE n +1 88 THR n +1 89 LYS n +1 90 PRO n +1 91 SER n +1 92 GLU n +1 93 SER n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name cattle +_entity_src_gen.gene_src_genus Bos +_entity_src_gen.pdbx_gene_src_gene ? +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Bos taurus' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9913 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name ? +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ? +_entity_src_gen.host_org_genus ? +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species ? +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain ? +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type ? +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name ? +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HEM non-polymer . 'PROTOPORPHYRIN IX CONTAINING FE' HEME 'C34 H32 Fe N4 O4' 616.487 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +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 SER 1 1 1 SER SER A . n +A 1 2 LYS 2 2 2 LYS LYS A . n +A 1 3 ALA 3 3 3 ALA ALA A . n +A 1 4 VAL 4 4 4 VAL VAL A . n +A 1 5 LYS 5 5 5 LYS LYS A . n +A 1 6 TYR 6 6 6 TYR TYR A . n +A 1 7 TYR 7 7 7 TYR TYR A . n +A 1 8 THR 8 8 8 THR THR A . n +A 1 9 LEU 9 9 9 LEU LEU A . n +A 1 10 GLU 10 10 10 GLU GLU A . n +A 1 11 GLU 11 11 11 GLU GLU A . n +A 1 12 ILE 12 12 12 ILE ILE A . n +A 1 13 GLN 13 13 13 GLN GLN A . n +A 1 14 LYS 14 14 14 LYS LYS A . n +A 1 15 HIS 15 15 15 HIS HIS A . n +A 1 16 ASN 16 16 16 ASN ASN A . n +A 1 17 ASN 17 17 17 ASN ASN A . n +A 1 18 SER 18 18 18 SER SER A . n +A 1 19 LYS 19 19 19 LYS LYS A . n +A 1 20 SER 20 20 20 SER SER A . n +A 1 21 THR 21 21 21 THR THR A . n +A 1 22 TRP 22 22 22 TRP TRP A . n +A 1 23 LEU 23 23 23 LEU LEU A . n +A 1 24 ILE 24 24 24 ILE ILE A . n +A 1 25 LEU 25 25 25 LEU LEU A . n +A 1 26 HIS 26 26 26 HIS HIS A . n +A 1 27 TYR 27 27 27 TYR TYR A . n +A 1 28 LYS 28 28 28 LYS LYS A . n +A 1 29 VAL 29 29 29 VAL VAL A . n +A 1 30 TYR 30 30 30 TYR TYR A . n +A 1 31 ASP 31 31 31 ASP ASP A . n +A 1 32 LEU 32 32 32 LEU LEU A . n +A 1 33 THR 33 33 33 THR THR A . n +A 1 34 LYS 34 34 34 LYS LYS A . n +A 1 35 PHE 35 35 35 PHE PHE A . n +A 1 36 LEU 36 36 36 LEU LEU A . n +A 1 37 GLU 37 37 37 GLU GLU A . n +A 1 38 GLU 38 38 38 GLU GLU A . n +A 1 39 HIS 39 39 39 HIS HIS A . n +A 1 40 PRO 40 40 40 PRO PRO A . n +A 1 41 GLY 41 41 41 GLY GLY A . n +A 1 42 GLY 42 42 42 GLY GLY A . n +A 1 43 GLU 43 43 43 GLU GLU A . n +A 1 44 GLU 44 44 44 GLU GLU A . n +A 1 45 VAL 45 45 45 VAL VAL A . n +A 1 46 LEU 46 46 46 LEU LEU A . n +A 1 47 ARG 47 47 47 ARG ARG A . n +A 1 48 GLU 48 48 48 GLU GLU A . n +A 1 49 GLN 49 49 49 GLN GLN A . n +A 1 50 ALA 50 50 50 ALA ALA A . n +A 1 51 GLY 51 51 51 GLY GLY A . n +A 1 52 GLY 52 52 52 GLY GLY A . n +A 1 53 ASP 53 53 53 ASP ASP A . n +A 1 54 ALA 54 54 54 ALA ALA A . n +A 1 55 THR 55 55 55 THR THR A . n +A 1 56 GLU 56 56 56 GLU GLU A . n +A 1 57 ASN 57 57 57 ASN ASN A . n +A 1 58 PHE 58 58 58 PHE PHE A . n +A 1 59 GLU 59 59 59 GLU GLU A . n +A 1 60 ASP 60 60 60 ASP ASP A . n +A 1 61 VAL 61 61 61 VAL VAL A . n +A 1 62 GLY 62 62 62 GLY GLY A . n +A 1 63 HIS 63 63 63 HIS HIS A . n +A 1 64 SER 64 64 64 SER SER A . n +A 1 65 THR 65 65 65 THR THR A . n +A 1 66 ASP 66 66 66 ASP ASP A . n +A 1 67 ALA 67 67 67 ALA ALA A . n +A 1 68 ARG 68 68 68 ARG ARG A . n +A 1 69 GLU 69 69 69 GLU GLU A . n +A 1 70 LEU 70 70 70 LEU LEU A . n +A 1 71 SER 71 71 71 SER SER A . n +A 1 72 LYS 72 72 72 LYS LYS A . n +A 1 73 THR 73 73 73 THR THR A . n +A 1 74 PHE 74 74 74 PHE PHE A . n +A 1 75 ILE 75 75 75 ILE ILE A . n +A 1 76 ILE 76 76 76 ILE ILE A . n +A 1 77 GLY 77 77 77 GLY GLY A . n +A 1 78 GLU 78 78 78 GLU GLU A . n +A 1 79 LEU 79 79 79 LEU LEU A . n +A 1 80 HIS 80 80 80 HIS HIS A . n +A 1 81 PRO 81 81 81 PRO PRO A . n +A 1 82 ASP 82 82 82 ASP ASP A . n +A 1 83 ASP 83 83 83 ASP ASP A . n +A 1 84 ARG 84 84 84 ARG ARG A . n +A 1 85 SER 85 85 85 SER SER A . n +A 1 86 LYS 86 86 86 LYS LYS A . n +A 1 87 ILE 87 87 87 ILE ILE A . n +A 1 88 THR 88 88 88 THR THR A . n +A 1 89 LYS 89 89 ? ? ? A . n +A 1 90 PRO 90 90 ? ? ? A . n +A 1 91 SER 91 91 ? ? ? A . n +A 1 92 GLU 92 92 ? ? ? A . n +A 1 93 SER 93 93 ? ? ? A . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_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 2 HEM 1 201 201 HEM HEM A . +C 3 HOH 1 501 501 HOH HOH A . +C 3 HOH 2 502 502 HOH HOH A . +C 3 HOH 3 503 503 HOH HOH A . +C 3 HOH 4 504 504 HOH HOH A . +C 3 HOH 5 505 505 HOH HOH A . +C 3 HOH 6 506 506 HOH HOH A . +C 3 HOH 7 507 507 HOH HOH A . +C 3 HOH 8 508 508 HOH HOH A . +C 3 HOH 9 509 509 HOH HOH A . +C 3 HOH 10 510 510 HOH HOH A . +C 3 HOH 11 511 511 HOH HOH A . +C 3 HOH 12 512 512 HOH HOH A . +C 3 HOH 13 513 513 HOH HOH A . +C 3 HOH 14 514 514 HOH HOH A . +C 3 HOH 15 515 515 HOH HOH A . +C 3 HOH 16 516 516 HOH HOH A . +C 3 HOH 17 517 517 HOH HOH A . +C 3 HOH 18 518 518 HOH HOH A . +C 3 HOH 19 519 519 HOH HOH A . +C 3 HOH 20 520 520 HOH HOH A . +C 3 HOH 21 521 521 HOH HOH A . +C 3 HOH 22 522 522 HOH HOH A . +C 3 HOH 23 523 523 HOH HOH A . +C 3 HOH 24 524 524 HOH HOH A . +C 3 HOH 25 525 525 HOH HOH A . +C 3 HOH 26 526 526 HOH HOH A . +C 3 HOH 27 527 527 HOH HOH A . +C 3 HOH 28 528 528 HOH HOH A . +C 3 HOH 29 529 529 HOH HOH A . +C 3 HOH 30 530 530 HOH HOH A . +C 3 HOH 31 531 531 HOH HOH A . +C 3 HOH 32 532 532 HOH HOH A . +C 3 HOH 33 533 533 HOH HOH A . +C 3 HOH 34 534 534 HOH HOH A . +C 3 HOH 35 535 535 HOH HOH A . +C 3 HOH 36 536 536 HOH HOH A . +C 3 HOH 37 537 537 HOH HOH A . +C 3 HOH 38 538 538 HOH HOH A . +C 3 HOH 39 539 539 HOH HOH A . +C 3 HOH 40 540 540 HOH HOH A . +C 3 HOH 41 541 541 HOH HOH A . +C 3 HOH 42 542 542 HOH HOH A . +C 3 HOH 43 543 543 HOH HOH A . +C 3 HOH 44 544 544 HOH HOH A . +C 3 HOH 45 545 545 HOH HOH A . +C 3 HOH 46 546 546 HOH HOH A . +C 3 HOH 47 547 547 HOH HOH A . +C 3 HOH 48 548 548 HOH HOH A . +C 3 HOH 49 549 549 HOH HOH A . +C 3 HOH 50 550 550 HOH HOH A . +C 3 HOH 51 551 551 HOH HOH A . +C 3 HOH 52 552 552 HOH HOH A . +C 3 HOH 53 553 553 HOH HOH A . +C 3 HOH 54 554 554 HOH HOH A . +C 3 HOH 55 555 555 HOH HOH A . +C 3 HOH 56 556 556 HOH HOH A . +C 3 HOH 57 557 557 HOH HOH A . +C 3 HOH 58 558 558 HOH HOH A . +C 3 HOH 59 559 559 HOH HOH A . +C 3 HOH 60 560 560 HOH HOH A . +C 3 HOH 61 561 561 HOH HOH A . +C 3 HOH 62 562 562 HOH HOH A . +C 3 HOH 63 563 563 HOH HOH A . +C 3 HOH 64 564 564 HOH HOH A . +C 3 HOH 65 565 565 HOH HOH A . +C 3 HOH 66 566 566 HOH HOH A . +C 3 HOH 67 567 567 HOH HOH A . +C 3 HOH 68 568 568 HOH HOH A . +C 3 HOH 69 569 569 HOH HOH A . +C 3 HOH 70 570 570 HOH HOH A . +C 3 HOH 71 571 571 HOH HOH A . +C 3 HOH 72 572 572 HOH HOH A . +C 3 HOH 73 573 573 HOH HOH A . +C 3 HOH 74 574 574 HOH HOH A . +C 3 HOH 75 575 575 HOH HOH A . +C 3 HOH 76 576 576 HOH HOH A . +C 3 HOH 77 577 577 HOH HOH A . +C 3 HOH 78 578 578 HOH HOH A . +C 3 HOH 79 579 579 HOH HOH A . +C 3 HOH 80 580 580 HOH HOH A . +C 3 HOH 81 581 581 HOH HOH A . +C 3 HOH 82 582 582 HOH HOH A . +C 3 HOH 83 583 583 HOH HOH A . +C 3 HOH 84 584 584 HOH HOH A . +C 3 HOH 85 585 585 HOH HOH A . +C 3 HOH 86 586 586 HOH HOH A . +C 3 HOH 87 587 587 HOH HOH A . +C 3 HOH 88 588 588 HOH HOH A . +C 3 HOH 89 589 589 HOH HOH A . +C 3 HOH 90 590 590 HOH HOH A . +C 3 HOH 91 591 591 HOH HOH A . +C 3 HOH 92 592 592 HOH HOH A . +C 3 HOH 93 593 593 HOH HOH A . +C 3 HOH 94 594 594 HOH HOH A . +C 3 HOH 95 595 595 HOH HOH A . +C 3 HOH 96 596 596 HOH HOH A . +C 3 HOH 97 597 597 HOH HOH A . +C 3 HOH 98 598 598 HOH HOH A . +C 3 HOH 99 599 599 HOH HOH A . +C 3 HOH 100 600 600 HOH HOH A . +C 3 HOH 101 601 601 HOH HOH A . +C 3 HOH 102 602 602 HOH HOH A . +C 3 HOH 103 603 603 HOH HOH A . +C 3 HOH 104 604 604 HOH HOH A . +C 3 HOH 105 605 605 HOH HOH A . +C 3 HOH 106 606 606 HOH HOH A . +C 3 HOH 107 607 607 HOH HOH A . +C 3 HOH 108 608 608 HOH HOH A . +C 3 HOH 109 609 609 HOH HOH A . +C 3 HOH 110 610 610 HOH HOH A . +C 3 HOH 111 611 611 HOH HOH A . +C 3 HOH 112 612 612 HOH HOH A . +C 3 HOH 113 613 613 HOH HOH A . +C 3 HOH 114 614 614 HOH HOH A . +C 3 HOH 115 615 615 HOH HOH A . +C 3 HOH 116 616 616 HOH HOH A . +C 3 HOH 117 617 617 HOH HOH A . +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +X-PLOR 'model building' . ? 1 +X-PLOR refinement . ? 2 +X-PLOR phasing . ? 3 +# +_cell.entry_id 1CYO +_cell.length_a 64.540 +_cell.length_b 46.040 +_cell.length_c 29.910 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 4 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1CYO +_symmetry.space_group_name_H-M 'P 21 21 21' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 19 +# +_exptl.entry_id 1CYO +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.09 +_exptl_crystal.density_percent_sol 41.02 +_exptl_crystal.description ? +# +_refine.entry_id 1CYO +_refine.ls_number_reflns_obs 9541 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 10.0 +_refine.ls_d_res_high 1.5 +_refine.ls_percent_reflns_obs ? +_refine.ls_R_factor_obs 0.1600000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work 0.1600000 +_refine.ls_R_factor_R_free ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free ? +_refine.ls_number_reflns_R_free ? +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean ? +_refine.aniso_B[1][1] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[3][3] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][3] ? +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method ? +_refine.details ? +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 732 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 43 +_refine_hist.number_atoms_solvent 117 +_refine_hist.number_atoms_total 892 +_refine_hist.d_res_high 1.5 +_refine_hist.d_res_low 10.0 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +x_bond_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg 1.2 ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_database_PDB_matrix.entry_id 1CYO +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_struct.entry_id 1CYO +_struct.title 'BOVINE CYTOCHROME B(5)' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1CYO +_struct_keywords.pdbx_keywords 'ELECTRON TRANSPORT' +_struct_keywords.text 'ELECTRON TRANSPORT' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code CYB5_BOVIN +_struct_ref.entity_id 1 +_struct_ref.pdbx_db_accession P00171 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_seq_one_letter_code +;AEESSKAVKYYTLEEIQKHNNSKSTWLILHYKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFII +GELHPDDRSKITKPSESIITTIDSNPSWWTNWLIPAISALFVALIYHLYTSEN +; +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1CYO +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 93 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession P00171 +_struct_ref_seq.db_align_beg 5 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 97 +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 93 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +_struct_biol.id 1 +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_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 +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 I LEU A 9 ? LYS A 14 ? LEU A 9 LYS A 14 1 ? 6 +HELX_P HELX_P2 II THR A 33 ? GLU A 38 ? THR A 33 GLU A 38 1 ? 6 +HELX_P HELX_P3 III GLU A 43 ? GLN A 49 ? GLU A 43 GLN A 49 1 ? 7 +HELX_P HELX_P4 IV THR A 55 ? ASP A 60 ? THR A 55 ASP A 60 1 ? 6 +HELX_P HELX_P5 V THR A 65 ? PHE A 74 ? THR A 65 PHE A 74 1 ? 10 +HELX_P HELX_P6 VI PRO A 81 ? LYS A 86 ? PRO A 81 LYS A 86 5 ? 6 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +_struct_conn.pdbx_role +metalc1 metalc ? ? A HIS 39 NE2 ? ? ? 1_555 B HEM . FE ? ? A HIS 39 A HEM 201 1_555 ? ? ? ? ? ? ? 2.075 ? ? +metalc2 metalc ? ? A HIS 63 NE2 ? ? ? 1_555 B HEM . FE ? ? A HIS 63 A HEM 201 1_555 ? ? ? ? ? ? ? 2.003 ? ? +# +_struct_conn_type.id metalc +_struct_conn_type.criteria ? +_struct_conn_type.reference ? +# +loop_ +_pdbx_struct_conn_angle.id +_pdbx_struct_conn_angle.ptnr1_label_atom_id +_pdbx_struct_conn_angle.ptnr1_label_alt_id +_pdbx_struct_conn_angle.ptnr1_label_asym_id +_pdbx_struct_conn_angle.ptnr1_label_comp_id +_pdbx_struct_conn_angle.ptnr1_label_seq_id +_pdbx_struct_conn_angle.ptnr1_auth_atom_id +_pdbx_struct_conn_angle.ptnr1_auth_asym_id +_pdbx_struct_conn_angle.ptnr1_auth_comp_id +_pdbx_struct_conn_angle.ptnr1_auth_seq_id +_pdbx_struct_conn_angle.ptnr1_PDB_ins_code +_pdbx_struct_conn_angle.ptnr1_symmetry +_pdbx_struct_conn_angle.ptnr2_label_atom_id +_pdbx_struct_conn_angle.ptnr2_label_alt_id +_pdbx_struct_conn_angle.ptnr2_label_asym_id +_pdbx_struct_conn_angle.ptnr2_label_comp_id +_pdbx_struct_conn_angle.ptnr2_label_seq_id +_pdbx_struct_conn_angle.ptnr2_auth_atom_id +_pdbx_struct_conn_angle.ptnr2_auth_asym_id +_pdbx_struct_conn_angle.ptnr2_auth_comp_id +_pdbx_struct_conn_angle.ptnr2_auth_seq_id +_pdbx_struct_conn_angle.ptnr2_PDB_ins_code +_pdbx_struct_conn_angle.ptnr2_symmetry +_pdbx_struct_conn_angle.ptnr3_label_atom_id +_pdbx_struct_conn_angle.ptnr3_label_alt_id +_pdbx_struct_conn_angle.ptnr3_label_asym_id +_pdbx_struct_conn_angle.ptnr3_label_comp_id +_pdbx_struct_conn_angle.ptnr3_label_seq_id +_pdbx_struct_conn_angle.ptnr3_auth_atom_id +_pdbx_struct_conn_angle.ptnr3_auth_asym_id +_pdbx_struct_conn_angle.ptnr3_auth_comp_id +_pdbx_struct_conn_angle.ptnr3_auth_seq_id +_pdbx_struct_conn_angle.ptnr3_PDB_ins_code +_pdbx_struct_conn_angle.ptnr3_symmetry +_pdbx_struct_conn_angle.value +_pdbx_struct_conn_angle.value_esd +1 NE2 ? A HIS 39 ? A HIS 39 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NA ? B HEM . ? A HEM 201 ? 1_555 91.0 ? +2 NE2 ? A HIS 39 ? A HIS 39 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NB ? B HEM . ? A HEM 201 ? 1_555 91.5 ? +3 NA ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NB ? B HEM . ? A HEM 201 ? 1_555 90.2 ? +4 NE2 ? A HIS 39 ? A HIS 39 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NC ? B HEM . ? A HEM 201 ? 1_555 89.5 ? +5 NA ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NC ? B HEM . ? A HEM 201 ? 1_555 179.4 ? +6 NB ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NC ? B HEM . ? A HEM 201 ? 1_555 89.7 ? +7 NE2 ? A HIS 39 ? A HIS 39 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 ND ? B HEM . ? A HEM 201 ? 1_555 88.8 ? +8 NA ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 ND ? B HEM . ? A HEM 201 ? 1_555 90.7 ? +9 NB ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 ND ? B HEM . ? A HEM 201 ? 1_555 179.1 ? +10 NC ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 ND ? B HEM . ? A HEM 201 ? 1_555 89.4 ? +11 NE2 ? A HIS 39 ? A HIS 39 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NE2 ? A HIS 63 ? A HIS 63 ? 1_555 178.0 ? +12 NA ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NE2 ? A HIS 63 ? A HIS 63 ? 1_555 89.8 ? +13 NB ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NE2 ? A HIS 63 ? A HIS 63 ? 1_555 90.3 ? +14 NC ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NE2 ? A HIS 63 ? A HIS 63 ? 1_555 89.6 ? +15 ND ? B HEM . ? A HEM 201 ? 1_555 FE ? B HEM . ? A HEM 201 ? 1_555 NE2 ? A HIS 63 ? A HIS 63 ? 1_555 89.3 ? +# +_struct_sheet.id I +_struct_sheet.type ? +_struct_sheet.number_strands 5 +_struct_sheet.details ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +I 1 2 ? parallel +I 2 3 ? anti-parallel +I 3 4 ? parallel +I 4 5 ? parallel +# +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 +I 1 LYS A 5 ? TYR A 7 ? LYS A 5 TYR A 7 +I 2 PHE A 74 ? HIS A 80 ? PHE A 74 HIS A 80 +I 3 TYR A 27 ? LEU A 32 ? TYR A 27 LEU A 32 +I 4 THR A 21 ? LEU A 25 ? THR A 21 LEU A 25 +I 5 GLY A 51 ? ALA A 54 ? GLY A 51 ALA A 54 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +I 1 2 O LYS A 5 ? O LYS A 5 N GLU A 78 ? N GLU A 78 +I 2 3 N LEU A 79 ? N LEU A 79 O TYR A 27 ? O TYR A 27 +I 3 4 N LEU A 32 ? N LEU A 32 O THR A 21 ? O THR A 21 +I 4 5 O TRP A 22 ? O TRP A 22 N GLY A 51 ? N GLY A 51 +# +_struct_site.id AC1 +_struct_site.pdbx_evidence_code Software +_struct_site.pdbx_auth_asym_id A +_struct_site.pdbx_auth_comp_id HEM +_struct_site.pdbx_auth_seq_id 201 +_struct_site.pdbx_auth_ins_code ? +_struct_site.pdbx_num_residues 16 +_struct_site.details 'BINDING SITE FOR RESIDUE HEM A 201' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 16 TRP A 22 ? TRP A 22 . ? 1_556 ? +2 AC1 16 LEU A 32 ? LEU A 32 . ? 1_555 ? +3 AC1 16 PHE A 35 ? PHE A 35 . ? 1_555 ? +4 AC1 16 HIS A 39 ? HIS A 39 . ? 1_555 ? +5 AC1 16 PRO A 40 ? PRO A 40 . ? 1_555 ? +6 AC1 16 GLY A 41 ? GLY A 41 . ? 1_555 ? +7 AC1 16 VAL A 45 ? VAL A 45 . ? 1_555 ? +8 AC1 16 LEU A 46 ? LEU A 46 . ? 1_555 ? +9 AC1 16 GLN A 49 ? GLN A 49 . ? 1_555 ? +10 AC1 16 PHE A 58 ? PHE A 58 . ? 1_555 ? +11 AC1 16 HIS A 63 ? HIS A 63 . ? 1_555 ? +12 AC1 16 SER A 64 ? SER A 64 . ? 1_555 ? +13 AC1 16 ALA A 67 ? ALA A 67 . ? 1_555 ? +14 AC1 16 HOH C . ? HOH A 536 . ? 1_555 ? +15 AC1 16 HOH C . ? HOH A 550 . ? 1_555 ? +16 AC1 16 HOH C . ? HOH A 598 . ? 1_555 ? +# +_pdbx_validate_rmsd_bond.id 1 +_pdbx_validate_rmsd_bond.PDB_model_num 1 +_pdbx_validate_rmsd_bond.auth_atom_id_1 C +_pdbx_validate_rmsd_bond.auth_asym_id_1 A +_pdbx_validate_rmsd_bond.auth_comp_id_1 THR +_pdbx_validate_rmsd_bond.auth_seq_id_1 88 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 ? +_pdbx_validate_rmsd_bond.label_alt_id_1 ? +_pdbx_validate_rmsd_bond.auth_atom_id_2 O +_pdbx_validate_rmsd_bond.auth_asym_id_2 A +_pdbx_validate_rmsd_bond.auth_comp_id_2 THR +_pdbx_validate_rmsd_bond.auth_seq_id_2 88 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 ? +_pdbx_validate_rmsd_bond.label_alt_id_2 ? +_pdbx_validate_rmsd_bond.bond_value 1.358 +_pdbx_validate_rmsd_bond.bond_target_value 1.229 +_pdbx_validate_rmsd_bond.bond_deviation 0.129 +_pdbx_validate_rmsd_bond.bond_standard_deviation 0.019 +_pdbx_validate_rmsd_bond.linker_flag N +# +_pdbx_validate_rmsd_angle.id 1 +_pdbx_validate_rmsd_angle.PDB_model_num 1 +_pdbx_validate_rmsd_angle.auth_atom_id_1 CA +_pdbx_validate_rmsd_angle.auth_asym_id_1 A +_pdbx_validate_rmsd_angle.auth_comp_id_1 THR +_pdbx_validate_rmsd_angle.auth_seq_id_1 88 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 ? +_pdbx_validate_rmsd_angle.label_alt_id_1 ? +_pdbx_validate_rmsd_angle.auth_atom_id_2 C +_pdbx_validate_rmsd_angle.auth_asym_id_2 A +_pdbx_validate_rmsd_angle.auth_comp_id_2 THR +_pdbx_validate_rmsd_angle.auth_seq_id_2 88 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 ? +_pdbx_validate_rmsd_angle.label_alt_id_2 ? +_pdbx_validate_rmsd_angle.auth_atom_id_3 O +_pdbx_validate_rmsd_angle.auth_asym_id_3 A +_pdbx_validate_rmsd_angle.auth_comp_id_3 THR +_pdbx_validate_rmsd_angle.auth_seq_id_3 88 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 ? +_pdbx_validate_rmsd_angle.label_alt_id_3 ? +_pdbx_validate_rmsd_angle.angle_value 92.22 +_pdbx_validate_rmsd_angle.angle_target_value 120.10 +_pdbx_validate_rmsd_angle.angle_deviation -27.88 +_pdbx_validate_rmsd_angle.angle_standard_deviation 2.10 +_pdbx_validate_rmsd_angle.linker_flag N +# +_pdbx_validate_torsion.id 1 +_pdbx_validate_torsion.PDB_model_num 1 +_pdbx_validate_torsion.auth_comp_id SER +_pdbx_validate_torsion.auth_asym_id A +_pdbx_validate_torsion.auth_seq_id 20 +_pdbx_validate_torsion.PDB_ins_code ? +_pdbx_validate_torsion.label_alt_id ? +_pdbx_validate_torsion.phi -161.51 +_pdbx_validate_torsion.psi 88.47 +# +_pdbx_entry_details.entry_id 1CYO +_pdbx_entry_details.compound_details 'THE PROTEIN WAS SOLUBILIZED FROM MICROSOMES BY PROTEOLYSIS.' +_pdbx_entry_details.source_details ? +_pdbx_entry_details.nonpolymer_details ? +_pdbx_entry_details.sequence_details ? +_pdbx_entry_details.has_ligand_of_interest ? +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 A LYS 89 ? A LYS 89 +2 1 Y 1 A PRO 90 ? A PRO 90 +3 1 Y 1 A SER 91 ? A SER 91 +4 1 Y 1 A GLU 92 ? A GLU 92 +5 1 Y 1 A SER 93 ? A SER 93 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +GLN N N N N 74 +GLN CA C N S 75 +GLN C C N N 76 +GLN O O N N 77 +GLN CB C N N 78 +GLN CG C N N 79 +GLN CD C N N 80 +GLN OE1 O N N 81 +GLN NE2 N N N 82 +GLN OXT O N N 83 +GLN H H N N 84 +GLN H2 H N N 85 +GLN HA H N N 86 +GLN HB2 H N N 87 +GLN HB3 H N N 88 +GLN HG2 H N N 89 +GLN HG3 H N N 90 +GLN HE21 H N N 91 +GLN HE22 H N N 92 +GLN HXT H N N 93 +GLU N N N N 94 +GLU CA C N S 95 +GLU C C N N 96 +GLU O O N N 97 +GLU CB C N N 98 +GLU CG C N N 99 +GLU CD C N N 100 +GLU OE1 O N N 101 +GLU OE2 O N N 102 +GLU OXT O N N 103 +GLU H H N N 104 +GLU H2 H N N 105 +GLU HA H N N 106 +GLU HB2 H N N 107 +GLU HB3 H N N 108 +GLU HG2 H N N 109 +GLU HG3 H N N 110 +GLU HE2 H N N 111 +GLU HXT H N N 112 +GLY N N N N 113 +GLY CA C N N 114 +GLY C C N N 115 +GLY O O N N 116 +GLY OXT O N N 117 +GLY H H N N 118 +GLY H2 H N N 119 +GLY HA2 H N N 120 +GLY HA3 H N N 121 +GLY HXT H N N 122 +HEM CHA C N N 123 +HEM CHB C N N 124 +HEM CHC C N N 125 +HEM CHD C N N 126 +HEM C1A C Y N 127 +HEM C2A C Y N 128 +HEM C3A C Y N 129 +HEM C4A C Y N 130 +HEM CMA C N N 131 +HEM CAA C N N 132 +HEM CBA C N N 133 +HEM CGA C N N 134 +HEM O1A O N N 135 +HEM O2A O N N 136 +HEM C1B C N N 137 +HEM C2B C N N 138 +HEM C3B C N N 139 +HEM C4B C N N 140 +HEM CMB C N N 141 +HEM CAB C N N 142 +HEM CBB C N N 143 +HEM C1C C Y N 144 +HEM C2C C Y N 145 +HEM C3C C Y N 146 +HEM C4C C Y N 147 +HEM CMC C N N 148 +HEM CAC C N N 149 +HEM CBC C N N 150 +HEM C1D C N N 151 +HEM C2D C N N 152 +HEM C3D C N N 153 +HEM C4D C N N 154 +HEM CMD C N N 155 +HEM CAD C N N 156 +HEM CBD C N N 157 +HEM CGD C N N 158 +HEM O1D O N N 159 +HEM O2D O N N 160 +HEM NA N Y N 161 +HEM NB N N N 162 +HEM NC N Y N 163 +HEM ND N N N 164 +HEM FE FE N N 165 +HEM HHB H N N 166 +HEM HHC H N N 167 +HEM HHD H N N 168 +HEM HMA H N N 169 +HEM HMAA H N N 170 +HEM HMAB H N N 171 +HEM HAA H N N 172 +HEM HAAA H N N 173 +HEM HBA H N N 174 +HEM HBAA H N N 175 +HEM HMB H N N 176 +HEM HMBA H N N 177 +HEM HMBB H N N 178 +HEM HAB H N N 179 +HEM HBB H N N 180 +HEM HBBA H N N 181 +HEM HMC H N N 182 +HEM HMCA H N N 183 +HEM HMCB H N N 184 +HEM HAC H N N 185 +HEM HBC H N N 186 +HEM HBCA H N N 187 +HEM HMD H N N 188 +HEM HMDA H N N 189 +HEM HMDB H N N 190 +HEM HAD H N N 191 +HEM HADA H N N 192 +HEM HBD H N N 193 +HEM HBDA H N N 194 +HEM H2A H N N 195 +HEM H2D H N N 196 +HEM HHA H N N 197 +HIS N N N N 198 +HIS CA C N S 199 +HIS C C N N 200 +HIS O O N N 201 +HIS CB C N N 202 +HIS CG C Y N 203 +HIS ND1 N Y N 204 +HIS CD2 C Y N 205 +HIS CE1 C Y N 206 +HIS NE2 N Y N 207 +HIS OXT O N N 208 +HIS H H N N 209 +HIS H2 H N N 210 +HIS HA H N N 211 +HIS HB2 H N N 212 +HIS HB3 H N N 213 +HIS HD1 H N N 214 +HIS HD2 H N N 215 +HIS HE1 H N N 216 +HIS HE2 H N N 217 +HIS HXT H N N 218 +HOH O O N N 219 +HOH H1 H N N 220 +HOH H2 H N N 221 +ILE N N N N 222 +ILE CA C N S 223 +ILE C C N N 224 +ILE O O N N 225 +ILE CB C N S 226 +ILE CG1 C N N 227 +ILE CG2 C N N 228 +ILE CD1 C N N 229 +ILE OXT O N N 230 +ILE H H N N 231 +ILE H2 H N N 232 +ILE HA H N N 233 +ILE HB H N N 234 +ILE HG12 H N N 235 +ILE HG13 H N N 236 +ILE HG21 H N N 237 +ILE HG22 H N N 238 +ILE HG23 H N N 239 +ILE HD11 H N N 240 +ILE HD12 H N N 241 +ILE HD13 H N N 242 +ILE HXT H N N 243 +LEU N N N N 244 +LEU CA C N S 245 +LEU C C N N 246 +LEU O O N N 247 +LEU CB C N N 248 +LEU CG C N N 249 +LEU CD1 C N N 250 +LEU CD2 C N N 251 +LEU OXT O N N 252 +LEU H H N N 253 +LEU H2 H N N 254 +LEU HA H N N 255 +LEU HB2 H N N 256 +LEU HB3 H N N 257 +LEU HG H N N 258 +LEU HD11 H N N 259 +LEU HD12 H N N 260 +LEU HD13 H N N 261 +LEU HD21 H N N 262 +LEU HD22 H N N 263 +LEU HD23 H N N 264 +LEU HXT H N N 265 +LYS N N N N 266 +LYS CA C N S 267 +LYS C C N N 268 +LYS O O N N 269 +LYS CB C N N 270 +LYS CG C N N 271 +LYS CD C N N 272 +LYS CE C N N 273 +LYS NZ N N N 274 +LYS OXT O N N 275 +LYS H H N N 276 +LYS H2 H N N 277 +LYS HA H N N 278 +LYS HB2 H N N 279 +LYS HB3 H N N 280 +LYS HG2 H N N 281 +LYS HG3 H N N 282 +LYS HD2 H N N 283 +LYS HD3 H N N 284 +LYS HE2 H N N 285 +LYS HE3 H N N 286 +LYS HZ1 H N N 287 +LYS HZ2 H N N 288 +LYS HZ3 H N N 289 +LYS HXT H N N 290 +PHE N N N N 291 +PHE CA C N S 292 +PHE C C N N 293 +PHE O O N N 294 +PHE CB C N N 295 +PHE CG C Y N 296 +PHE CD1 C Y N 297 +PHE CD2 C Y N 298 +PHE CE1 C Y N 299 +PHE CE2 C Y N 300 +PHE CZ C Y N 301 +PHE OXT O N N 302 +PHE H H N N 303 +PHE H2 H N N 304 +PHE HA H N N 305 +PHE HB2 H N N 306 +PHE HB3 H N N 307 +PHE HD1 H N N 308 +PHE HD2 H N N 309 +PHE HE1 H N N 310 +PHE HE2 H N N 311 +PHE HZ H N N 312 +PHE HXT H N N 313 +PRO N N N N 314 +PRO CA C N S 315 +PRO C C N N 316 +PRO O O N N 317 +PRO CB C N N 318 +PRO CG C N N 319 +PRO CD C N N 320 +PRO OXT O N N 321 +PRO H H N N 322 +PRO HA H N N 323 +PRO HB2 H N N 324 +PRO HB3 H N N 325 +PRO HG2 H N N 326 +PRO HG3 H N N 327 +PRO HD2 H N N 328 +PRO HD3 H N N 329 +PRO HXT H N N 330 +SER N N N N 331 +SER CA C N S 332 +SER C C N N 333 +SER O O N N 334 +SER CB C N N 335 +SER OG O N N 336 +SER OXT O N N 337 +SER H H N N 338 +SER H2 H N N 339 +SER HA H N N 340 +SER HB2 H N N 341 +SER HB3 H N N 342 +SER HG H N N 343 +SER HXT H N N 344 +THR N N N N 345 +THR CA C N S 346 +THR C C N N 347 +THR O O N N 348 +THR CB C N R 349 +THR OG1 O N N 350 +THR CG2 C N N 351 +THR OXT O N N 352 +THR H H N N 353 +THR H2 H N N 354 +THR HA H N N 355 +THR HB H N N 356 +THR HG1 H N N 357 +THR HG21 H N N 358 +THR HG22 H N N 359 +THR HG23 H N N 360 +THR HXT H N N 361 +TRP N N N N 362 +TRP CA C N S 363 +TRP C C N N 364 +TRP O O N N 365 +TRP CB C N N 366 +TRP CG C Y N 367 +TRP CD1 C Y N 368 +TRP CD2 C Y N 369 +TRP NE1 N Y N 370 +TRP CE2 C Y N 371 +TRP CE3 C Y N 372 +TRP CZ2 C Y N 373 +TRP CZ3 C Y N 374 +TRP CH2 C Y N 375 +TRP OXT O N N 376 +TRP H H N N 377 +TRP H2 H N N 378 +TRP HA H N N 379 +TRP HB2 H N N 380 +TRP HB3 H N N 381 +TRP HD1 H N N 382 +TRP HE1 H N N 383 +TRP HE3 H N N 384 +TRP HZ2 H N N 385 +TRP HZ3 H N N 386 +TRP HH2 H N N 387 +TRP HXT H N N 388 +TYR N N N N 389 +TYR CA C N S 390 +TYR C C N N 391 +TYR O O N N 392 +TYR CB C N N 393 +TYR CG C Y N 394 +TYR CD1 C Y N 395 +TYR CD2 C Y N 396 +TYR CE1 C Y N 397 +TYR CE2 C Y N 398 +TYR CZ C Y N 399 +TYR OH O N N 400 +TYR OXT O N N 401 +TYR H H N N 402 +TYR H2 H N N 403 +TYR HA H N N 404 +TYR HB2 H N N 405 +TYR HB3 H N N 406 +TYR HD1 H N N 407 +TYR HD2 H N N 408 +TYR HE1 H N N 409 +TYR HE2 H N N 410 +TYR HH H N N 411 +TYR HXT H N N 412 +VAL N N N N 413 +VAL CA C N S 414 +VAL C C N N 415 +VAL O O N N 416 +VAL CB C N N 417 +VAL CG1 C N N 418 +VAL CG2 C N N 419 +VAL OXT O N N 420 +VAL H H N N 421 +VAL H2 H N N 422 +VAL HA H N N 423 +VAL HB H N N 424 +VAL HG11 H N N 425 +VAL HG12 H N N 426 +VAL HG13 H N N 427 +VAL HG21 H N N 428 +VAL HG22 H N N 429 +VAL HG23 H N N 430 +VAL HXT H N N 431 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +GLN N CA sing N N 70 +GLN N H sing N N 71 +GLN N H2 sing N N 72 +GLN CA C sing N N 73 +GLN CA CB sing N N 74 +GLN CA HA sing N N 75 +GLN C O doub N N 76 +GLN C OXT sing N N 77 +GLN CB CG sing N N 78 +GLN CB HB2 sing N N 79 +GLN CB HB3 sing N N 80 +GLN CG CD sing N N 81 +GLN CG HG2 sing N N 82 +GLN CG HG3 sing N N 83 +GLN CD OE1 doub N N 84 +GLN CD NE2 sing N N 85 +GLN NE2 HE21 sing N N 86 +GLN NE2 HE22 sing N N 87 +GLN OXT HXT sing N N 88 +GLU N CA sing N N 89 +GLU N H sing N N 90 +GLU N H2 sing N N 91 +GLU CA C sing N N 92 +GLU CA CB sing N N 93 +GLU CA HA sing N N 94 +GLU C O doub N N 95 +GLU C OXT sing N N 96 +GLU CB CG sing N N 97 +GLU CB HB2 sing N N 98 +GLU CB HB3 sing N N 99 +GLU CG CD sing N N 100 +GLU CG HG2 sing N N 101 +GLU CG HG3 sing N N 102 +GLU CD OE1 doub N N 103 +GLU CD OE2 sing N N 104 +GLU OE2 HE2 sing N N 105 +GLU OXT HXT sing N N 106 +GLY N CA sing N N 107 +GLY N H sing N N 108 +GLY N H2 sing N N 109 +GLY CA C sing N N 110 +GLY CA HA2 sing N N 111 +GLY CA HA3 sing N N 112 +GLY C O doub N N 113 +GLY C OXT sing N N 114 +GLY OXT HXT sing N N 115 +HEM CHA C1A sing N N 116 +HEM CHA C4D doub N N 117 +HEM CHA HHA sing N N 118 +HEM CHB C4A sing N N 119 +HEM CHB C1B doub N N 120 +HEM CHB HHB sing N N 121 +HEM CHC C4B sing N N 122 +HEM CHC C1C doub N N 123 +HEM CHC HHC sing N N 124 +HEM CHD C4C doub N N 125 +HEM CHD C1D sing N N 126 +HEM CHD HHD sing N N 127 +HEM C1A C2A doub Y N 128 +HEM C1A NA sing Y N 129 +HEM C2A C3A sing Y N 130 +HEM C2A CAA sing N N 131 +HEM C3A C4A doub Y N 132 +HEM C3A CMA sing N N 133 +HEM C4A NA sing Y N 134 +HEM CMA HMA sing N N 135 +HEM CMA HMAA sing N N 136 +HEM CMA HMAB sing N N 137 +HEM CAA CBA sing N N 138 +HEM CAA HAA sing N N 139 +HEM CAA HAAA sing N N 140 +HEM CBA CGA sing N N 141 +HEM CBA HBA sing N N 142 +HEM CBA HBAA sing N N 143 +HEM CGA O1A doub N N 144 +HEM CGA O2A sing N N 145 +HEM C1B C2B sing N N 146 +HEM C1B NB sing N N 147 +HEM C2B C3B doub N N 148 +HEM C2B CMB sing N N 149 +HEM C3B C4B sing N N 150 +HEM C3B CAB sing N N 151 +HEM C4B NB doub N N 152 +HEM CMB HMB sing N N 153 +HEM CMB HMBA sing N N 154 +HEM CMB HMBB sing N N 155 +HEM CAB CBB doub N N 156 +HEM CAB HAB sing N N 157 +HEM CBB HBB sing N N 158 +HEM CBB HBBA sing N N 159 +HEM C1C C2C sing Y N 160 +HEM C1C NC sing Y N 161 +HEM C2C C3C doub Y N 162 +HEM C2C CMC sing N N 163 +HEM C3C C4C sing Y N 164 +HEM C3C CAC sing N N 165 +HEM C4C NC sing Y N 166 +HEM CMC HMC sing N N 167 +HEM CMC HMCA sing N N 168 +HEM CMC HMCB sing N N 169 +HEM CAC CBC doub N N 170 +HEM CAC HAC sing N N 171 +HEM CBC HBC sing N N 172 +HEM CBC HBCA sing N N 173 +HEM C1D C2D sing N N 174 +HEM C1D ND doub N N 175 +HEM C2D C3D doub N N 176 +HEM C2D CMD sing N N 177 +HEM C3D C4D sing N N 178 +HEM C3D CAD sing N N 179 +HEM C4D ND sing N N 180 +HEM CMD HMD sing N N 181 +HEM CMD HMDA sing N N 182 +HEM CMD HMDB sing N N 183 +HEM CAD CBD sing N N 184 +HEM CAD HAD sing N N 185 +HEM CAD HADA sing N N 186 +HEM CBD CGD sing N N 187 +HEM CBD HBD sing N N 188 +HEM CBD HBDA sing N N 189 +HEM CGD O1D doub N N 190 +HEM CGD O2D sing N N 191 +HEM O2A H2A sing N N 192 +HEM O2D H2D sing N N 193 +HEM FE NA sing N N 194 +HEM FE NB sing N N 195 +HEM FE NC sing N N 196 +HEM FE ND sing N N 197 +HIS N CA sing N N 198 +HIS N H sing N N 199 +HIS N H2 sing N N 200 +HIS CA C sing N N 201 +HIS CA CB sing N N 202 +HIS CA HA sing N N 203 +HIS C O doub N N 204 +HIS C OXT sing N N 205 +HIS CB CG sing N N 206 +HIS CB HB2 sing N N 207 +HIS CB HB3 sing N N 208 +HIS CG ND1 sing Y N 209 +HIS CG CD2 doub Y N 210 +HIS ND1 CE1 doub Y N 211 +HIS ND1 HD1 sing N N 212 +HIS CD2 NE2 sing Y N 213 +HIS CD2 HD2 sing N N 214 +HIS CE1 NE2 sing Y N 215 +HIS CE1 HE1 sing N N 216 +HIS NE2 HE2 sing N N 217 +HIS OXT HXT sing N N 218 +HOH O H1 sing N N 219 +HOH O H2 sing N N 220 +ILE N CA sing N N 221 +ILE N H sing N N 222 +ILE N H2 sing N N 223 +ILE CA C sing N N 224 +ILE CA CB sing N N 225 +ILE CA HA sing N N 226 +ILE C O doub N N 227 +ILE C OXT sing N N 228 +ILE CB CG1 sing N N 229 +ILE CB CG2 sing N N 230 +ILE CB HB sing N N 231 +ILE CG1 CD1 sing N N 232 +ILE CG1 HG12 sing N N 233 +ILE CG1 HG13 sing N N 234 +ILE CG2 HG21 sing N N 235 +ILE CG2 HG22 sing N N 236 +ILE CG2 HG23 sing N N 237 +ILE CD1 HD11 sing N N 238 +ILE CD1 HD12 sing N N 239 +ILE CD1 HD13 sing N N 240 +ILE OXT HXT sing N N 241 +LEU N CA sing N N 242 +LEU N H sing N N 243 +LEU N H2 sing N N 244 +LEU CA C sing N N 245 +LEU CA CB sing N N 246 +LEU CA HA sing N N 247 +LEU C O doub N N 248 +LEU C OXT sing N N 249 +LEU CB CG sing N N 250 +LEU CB HB2 sing N N 251 +LEU CB HB3 sing N N 252 +LEU CG CD1 sing N N 253 +LEU CG CD2 sing N N 254 +LEU CG HG sing N N 255 +LEU CD1 HD11 sing N N 256 +LEU CD1 HD12 sing N N 257 +LEU CD1 HD13 sing N N 258 +LEU CD2 HD21 sing N N 259 +LEU CD2 HD22 sing N N 260 +LEU CD2 HD23 sing N N 261 +LEU OXT HXT sing N N 262 +LYS N CA sing N N 263 +LYS N H sing N N 264 +LYS N H2 sing N N 265 +LYS CA C sing N N 266 +LYS CA CB sing N N 267 +LYS CA HA sing N N 268 +LYS C O doub N N 269 +LYS C OXT sing N N 270 +LYS CB CG sing N N 271 +LYS CB HB2 sing N N 272 +LYS CB HB3 sing N N 273 +LYS CG CD sing N N 274 +LYS CG HG2 sing N N 275 +LYS CG HG3 sing N N 276 +LYS CD CE sing N N 277 +LYS CD HD2 sing N N 278 +LYS CD HD3 sing N N 279 +LYS CE NZ sing N N 280 +LYS CE HE2 sing N N 281 +LYS CE HE3 sing N N 282 +LYS NZ HZ1 sing N N 283 +LYS NZ HZ2 sing N N 284 +LYS NZ HZ3 sing N N 285 +LYS OXT HXT sing N N 286 +PHE N CA sing N N 287 +PHE N H sing N N 288 +PHE N H2 sing N N 289 +PHE CA C sing N N 290 +PHE CA CB sing N N 291 +PHE CA HA sing N N 292 +PHE C O doub N N 293 +PHE C OXT sing N N 294 +PHE CB CG sing N N 295 +PHE CB HB2 sing N N 296 +PHE CB HB3 sing N N 297 +PHE CG CD1 doub Y N 298 +PHE CG CD2 sing Y N 299 +PHE CD1 CE1 sing Y N 300 +PHE CD1 HD1 sing N N 301 +PHE CD2 CE2 doub Y N 302 +PHE CD2 HD2 sing N N 303 +PHE CE1 CZ doub Y N 304 +PHE CE1 HE1 sing N N 305 +PHE CE2 CZ sing Y N 306 +PHE CE2 HE2 sing N N 307 +PHE CZ HZ sing N N 308 +PHE OXT HXT sing N N 309 +PRO N CA sing N N 310 +PRO N CD sing N N 311 +PRO N H sing N N 312 +PRO CA C sing N N 313 +PRO CA CB sing N N 314 +PRO CA HA sing N N 315 +PRO C O doub N N 316 +PRO C OXT sing N N 317 +PRO CB CG sing N N 318 +PRO CB HB2 sing N N 319 +PRO CB HB3 sing N N 320 +PRO CG CD sing N N 321 +PRO CG HG2 sing N N 322 +PRO CG HG3 sing N N 323 +PRO CD HD2 sing N N 324 +PRO CD HD3 sing N N 325 +PRO OXT HXT sing N N 326 +SER N CA sing N N 327 +SER N H sing N N 328 +SER N H2 sing N N 329 +SER CA C sing N N 330 +SER CA CB sing N N 331 +SER CA HA sing N N 332 +SER C O doub N N 333 +SER C OXT sing N N 334 +SER CB OG sing N N 335 +SER CB HB2 sing N N 336 +SER CB HB3 sing N N 337 +SER OG HG sing N N 338 +SER OXT HXT sing N N 339 +THR N CA sing N N 340 +THR N H sing N N 341 +THR N H2 sing N N 342 +THR CA C sing N N 343 +THR CA CB sing N N 344 +THR CA HA sing N N 345 +THR C O doub N N 346 +THR C OXT sing N N 347 +THR CB OG1 sing N N 348 +THR CB CG2 sing N N 349 +THR CB HB sing N N 350 +THR OG1 HG1 sing N N 351 +THR CG2 HG21 sing N N 352 +THR CG2 HG22 sing N N 353 +THR CG2 HG23 sing N N 354 +THR OXT HXT sing N N 355 +TRP N CA sing N N 356 +TRP N H sing N N 357 +TRP N H2 sing N N 358 +TRP CA C sing N N 359 +TRP CA CB sing N N 360 +TRP CA HA sing N N 361 +TRP C O doub N N 362 +TRP C OXT sing N N 363 +TRP CB CG sing N N 364 +TRP CB HB2 sing N N 365 +TRP CB HB3 sing N N 366 +TRP CG CD1 doub Y N 367 +TRP CG CD2 sing Y N 368 +TRP CD1 NE1 sing Y N 369 +TRP CD1 HD1 sing N N 370 +TRP CD2 CE2 doub Y N 371 +TRP CD2 CE3 sing Y N 372 +TRP NE1 CE2 sing Y N 373 +TRP NE1 HE1 sing N N 374 +TRP CE2 CZ2 sing Y N 375 +TRP CE3 CZ3 doub Y N 376 +TRP CE3 HE3 sing N N 377 +TRP CZ2 CH2 doub Y N 378 +TRP CZ2 HZ2 sing N N 379 +TRP CZ3 CH2 sing Y N 380 +TRP CZ3 HZ3 sing N N 381 +TRP CH2 HH2 sing N N 382 +TRP OXT HXT sing N N 383 +TYR N CA sing N N 384 +TYR N H sing N N 385 +TYR N H2 sing N N 386 +TYR CA C sing N N 387 +TYR CA CB sing N N 388 +TYR CA HA sing N N 389 +TYR C O doub N N 390 +TYR C OXT sing N N 391 +TYR CB CG sing N N 392 +TYR CB HB2 sing N N 393 +TYR CB HB3 sing N N 394 +TYR CG CD1 doub Y N 395 +TYR CG CD2 sing Y N 396 +TYR CD1 CE1 sing Y N 397 +TYR CD1 HD1 sing N N 398 +TYR CD2 CE2 doub Y N 399 +TYR CD2 HD2 sing N N 400 +TYR CE1 CZ doub Y N 401 +TYR CE1 HE1 sing N N 402 +TYR CE2 CZ sing Y N 403 +TYR CE2 HE2 sing N N 404 +TYR CZ OH sing N N 405 +TYR OH HH sing N N 406 +TYR OXT HXT sing N N 407 +VAL N CA sing N N 408 +VAL N H sing N N 409 +VAL N H2 sing N N 410 +VAL CA C sing N N 411 +VAL CA CB sing N N 412 +VAL CA HA sing N N 413 +VAL C O doub N N 414 +VAL C OXT sing N N 415 +VAL CB CG1 sing N N 416 +VAL CB CG2 sing N N 417 +VAL CB HB sing N N 418 +VAL CG1 HG11 sing N N 419 +VAL CG1 HG12 sing N N 420 +VAL CG1 HG13 sing N N 421 +VAL CG2 HG21 sing N N 422 +VAL CG2 HG22 sing N N 423 +VAL CG2 HG23 sing N N 424 +VAL OXT HXT sing N N 425 +# +_atom_sites.entry_id 1CYO +_atom_sites.fract_transf_matrix[1][1] 0.015494 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.021720 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.033434 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +_atom_sites_footnote.id 1 +_atom_sites_footnote.text 'ALTERNATE POSITIONS WERE REFINED FOR THE SIDE-CHAINS OF RESIDUES GLU 48, VAL 61, GLU 69, AND ILE 75.' +# +loop_ +_atom_type.symbol +C +FE +N +O +# +loop_ +_atom_site.group_PDB +_atom_site.id +_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 +ATOM 1 N N . SER A 1 1 ? 43.016 7.897 9.110 0.80 44.03 ? 1 SER A N 1 +ATOM 2 C CA . SER A 1 1 ? 42.259 8.931 9.893 0.80 43.85 ? 1 SER A CA 1 +ATOM 3 C C . SER A 1 1 ? 42.965 9.405 11.167 0.80 42.95 ? 1 SER A C 1 +ATOM 4 O O . SER A 1 1 ? 42.322 9.644 12.190 0.80 43.64 ? 1 SER A O 1 +ATOM 5 C CB . SER A 1 1 ? 40.869 8.400 10.259 0.80 44.91 ? 1 SER A CB 1 +ATOM 6 O OG . SER A 1 1 ? 40.394 7.509 9.265 0.80 48.08 ? 1 SER A OG 1 +ATOM 7 N N . LYS A 1 2 ? 44.287 9.537 11.100 0.80 41.67 ? 2 LYS A N 1 +ATOM 8 C CA . LYS A 1 2 ? 45.071 9.898 12.283 0.80 39.39 ? 2 LYS A CA 1 +ATOM 9 C C . LYS A 1 2 ? 45.716 11.299 12.224 1.00 37.29 ? 2 LYS A C 1 +ATOM 10 O O . LYS A 1 2 ? 46.088 11.853 13.261 1.00 37.83 ? 2 LYS A O 1 +ATOM 11 C CB . LYS A 1 2 ? 46.140 8.832 12.525 0.50 40.57 ? 2 LYS A CB 1 +ATOM 12 C CG . LYS A 1 2 ? 45.915 7.996 13.764 0.50 42.30 ? 2 LYS A CG 1 +ATOM 13 C CD . LYS A 1 2 ? 46.262 6.530 13.518 0.50 44.50 ? 2 LYS A CD 1 +ATOM 14 C CE . LYS A 1 2 ? 47.607 6.357 12.812 0.50 46.31 ? 2 LYS A CE 1 +ATOM 15 N NZ . LYS A 1 2 ? 48.111 4.953 12.865 0.50 48.08 ? 2 LYS A NZ 1 +ATOM 16 N N . ALA A 1 3 ? 45.735 11.896 11.027 1.00 34.45 ? 3 ALA A N 1 +ATOM 17 C CA . ALA A 1 3 ? 46.302 13.236 10.792 1.00 31.27 ? 3 ALA A CA 1 +ATOM 18 C C . ALA A 1 3 ? 45.583 14.348 11.576 1.00 28.64 ? 3 ALA A C 1 +ATOM 19 O O . ALA A 1 3 ? 44.359 14.297 11.761 1.00 28.03 ? 3 ALA A O 1 +ATOM 20 C CB . ALA A 1 3 ? 46.270 13.559 9.300 1.00 30.10 ? 3 ALA A CB 1 +ATOM 21 N N . VAL A 1 4 ? 46.349 15.342 12.032 1.00 25.85 ? 4 VAL A N 1 +ATOM 22 C CA . VAL A 1 4 ? 45.820 16.446 12.847 1.00 22.45 ? 4 VAL A CA 1 +ATOM 23 C C . VAL A 1 4 ? 44.809 17.304 12.067 1.00 19.04 ? 4 VAL A C 1 +ATOM 24 O O . VAL A 1 4 ? 44.931 17.508 10.855 1.00 17.99 ? 4 VAL A O 1 +ATOM 25 C CB . VAL A 1 4 ? 46.971 17.375 13.378 1.00 23.96 ? 4 VAL A CB 1 +ATOM 26 C CG1 . VAL A 1 4 ? 46.410 18.423 14.347 1.00 24.66 ? 4 VAL A CG1 1 +ATOM 27 C CG2 . VAL A 1 4 ? 48.050 16.547 14.079 1.00 25.69 ? 4 VAL A CG2 1 +ATOM 28 N N . LYS A 1 5 ? 43.804 17.792 12.778 1.00 16.29 ? 5 LYS A N 1 +ATOM 29 C CA . LYS A 1 5 ? 42.818 18.710 12.208 1.00 14.06 ? 5 LYS A CA 1 +ATOM 30 C C . LYS A 1 5 ? 42.941 20.042 12.941 1.00 12.39 ? 5 LYS A C 1 +ATOM 31 O O . LYS A 1 5 ? 42.912 20.073 14.176 1.00 12.26 ? 5 LYS A O 1 +ATOM 32 C CB . LYS A 1 5 ? 41.405 18.142 12.389 1.00 12.95 ? 5 LYS A CB 1 +ATOM 33 C CG . LYS A 1 5 ? 41.175 16.874 11.592 1.00 14.42 ? 5 LYS A CG 1 +ATOM 34 C CD . LYS A 1 5 ? 40.304 15.894 12.330 1.00 14.62 ? 5 LYS A CD 1 +ATOM 35 C CE . LYS A 1 5 ? 38.861 16.112 11.991 1.00 18.97 ? 5 LYS A CE 1 +ATOM 36 N NZ . LYS A 1 5 ? 38.290 17.182 12.827 1.00 20.04 ? 5 LYS A NZ 1 +ATOM 37 N N . TYR A 1 6 ? 43.213 21.106 12.194 1.00 10.36 ? 6 TYR A N 1 +ATOM 38 C CA . TYR A 1 6 ? 43.345 22.433 12.784 1.00 9.33 ? 6 TYR A CA 1 +ATOM 39 C C . TYR A 1 6 ? 42.116 23.281 12.518 1.00 9.14 ? 6 TYR A C 1 +ATOM 40 O O . TYR A 1 6 ? 41.558 23.250 11.427 1.00 8.64 ? 6 TYR A O 1 +ATOM 41 C CB . TYR A 1 6 ? 44.572 23.148 12.230 1.00 10.11 ? 6 TYR A CB 1 +ATOM 42 C CG . TYR A 1 6 ? 45.872 22.476 12.591 1.00 10.09 ? 6 TYR A CG 1 +ATOM 43 C CD1 . TYR A 1 6 ? 46.377 22.542 13.893 1.00 9.81 ? 6 TYR A CD1 1 +ATOM 44 C CD2 . TYR A 1 6 ? 46.596 21.771 11.632 1.00 11.70 ? 6 TYR A CD2 1 +ATOM 45 C CE1 . TYR A 1 6 ? 47.570 21.931 14.227 1.00 8.17 ? 6 TYR A CE1 1 +ATOM 46 C CE2 . TYR A 1 6 ? 47.788 21.159 11.951 1.00 10.89 ? 6 TYR A CE2 1 +ATOM 47 C CZ . TYR A 1 6 ? 48.275 21.246 13.251 1.00 12.03 ? 6 TYR A CZ 1 +ATOM 48 O OH . TYR A 1 6 ? 49.492 20.682 13.556 1.00 13.04 ? 6 TYR A OH 1 +ATOM 49 N N . TYR A 1 7 ? 41.680 24.003 13.542 1.00 9.00 ? 7 TYR A N 1 +ATOM 50 C CA . TYR A 1 7 ? 40.588 24.969 13.423 1.00 8.46 ? 7 TYR A CA 1 +ATOM 51 C C . TYR A 1 7 ? 41.127 26.355 13.784 1.00 8.41 ? 7 TYR A C 1 +ATOM 52 O O . TYR A 1 7 ? 41.889 26.490 14.748 1.00 8.18 ? 7 TYR A O 1 +ATOM 53 C CB . TYR A 1 7 ? 39.476 24.606 14.408 1.00 9.55 ? 7 TYR A CB 1 +ATOM 54 C CG . TYR A 1 7 ? 38.868 23.247 14.160 1.00 10.87 ? 7 TYR A CG 1 +ATOM 55 C CD1 . TYR A 1 7 ? 39.490 22.081 14.613 1.00 12.01 ? 7 TYR A CD1 1 +ATOM 56 C CD2 . TYR A 1 7 ? 37.669 23.128 13.462 1.00 10.48 ? 7 TYR A CD2 1 +ATOM 57 C CE1 . TYR A 1 7 ? 38.918 20.822 14.372 1.00 11.99 ? 7 TYR A CE1 1 +ATOM 58 C CE2 . TYR A 1 7 ? 37.091 21.881 13.222 1.00 10.95 ? 7 TYR A CE2 1 +ATOM 59 C CZ . TYR A 1 7 ? 37.718 20.741 13.678 1.00 11.56 ? 7 TYR A CZ 1 +ATOM 60 O OH . TYR A 1 7 ? 37.140 19.517 13.439 1.00 13.41 ? 7 TYR A OH 1 +ATOM 61 N N . THR A 1 8 ? 40.690 27.388 13.080 1.00 7.75 ? 8 THR A N 1 +ATOM 62 C CA . THR A 1 8 ? 41.050 28.746 13.488 1.00 7.68 ? 8 THR A CA 1 +ATOM 63 C C . THR A 1 8 ? 40.099 29.224 14.580 1.00 7.62 ? 8 THR A C 1 +ATOM 64 O O . THR A 1 8 ? 38.949 28.767 14.673 1.00 6.91 ? 8 THR A O 1 +ATOM 65 C CB . THR A 1 8 ? 40.954 29.735 12.333 1.00 7.70 ? 8 THR A CB 1 +ATOM 66 O OG1 . THR A 1 8 ? 39.618 29.709 11.833 1.00 7.24 ? 8 THR A OG1 1 +ATOM 67 C CG2 . THR A 1 8 ? 41.938 29.370 11.216 1.00 6.88 ? 8 THR A CG2 1 +ATOM 68 N N . LEU A 1 9 ? 40.570 30.174 15.387 1.00 7.60 ? 9 LEU A N 1 +ATOM 69 C CA . LEU A 1 9 ? 39.712 30.812 16.387 1.00 8.21 ? 9 LEU A CA 1 +ATOM 70 C C . LEU A 1 9 ? 38.493 31.455 15.712 1.00 8.14 ? 9 LEU A C 1 +ATOM 71 O O . LEU A 1 9 ? 37.358 31.348 16.207 1.00 8.50 ? 9 LEU A O 1 +ATOM 72 C CB . LEU A 1 9 ? 40.494 31.881 17.177 1.00 9.74 ? 9 LEU A CB 1 +ATOM 73 C CG . LEU A 1 9 ? 39.768 32.548 18.350 1.00 9.47 ? 9 LEU A CG 1 +ATOM 74 C CD1 . LEU A 1 9 ? 39.297 31.494 19.343 1.00 11.51 ? 9 LEU A CD1 1 +ATOM 75 C CD2 . LEU A 1 9 ? 40.715 33.536 19.011 1.00 9.58 ? 9 LEU A CD2 1 +ATOM 76 N N . GLU A 1 10 ? 38.729 32.032 14.531 1.00 7.71 ? 10 GLU A N 1 +ATOM 77 C CA . GLU A 1 10 ? 37.661 32.646 13.739 1.00 8.40 ? 10 GLU A CA 1 +ATOM 78 C C . GLU A 1 10 ? 36.520 31.662 13.493 1.00 7.77 ? 10 GLU A C 1 +ATOM 79 O O . GLU A 1 10 ? 35.349 31.991 13.686 1.00 9.14 ? 10 GLU A O 1 +ATOM 80 C CB . GLU A 1 10 ? 38.193 33.153 12.392 1.00 8.34 ? 10 GLU A CB 1 +ATOM 81 C CG . GLU A 1 10 ? 37.077 33.602 11.431 1.00 15.43 ? 10 GLU A CG 1 +ATOM 82 C CD . GLU A 1 10 ? 37.585 34.160 10.110 1.00 18.60 ? 10 GLU A CD 1 +ATOM 83 O OE1 . GLU A 1 10 ? 38.782 34.011 9.794 1.00 21.27 ? 10 GLU A OE1 1 +ATOM 84 O OE2 . GLU A 1 10 ? 36.765 34.719 9.359 1.00 25.36 ? 10 GLU A OE2 1 +ATOM 85 N N . GLU A 1 11 ? 36.871 30.424 13.148 1.00 7.37 ? 11 GLU A N 1 +ATOM 86 C CA . GLU A 1 11 ? 35.858 29.409 12.932 1.00 8.20 ? 11 GLU A CA 1 +ATOM 87 C C . GLU A 1 11 ? 35.213 28.950 14.245 1.00 7.70 ? 11 GLU A C 1 +ATOM 88 O O . GLU A 1 11 ? 33.988 28.803 14.323 1.00 7.64 ? 11 GLU A O 1 +ATOM 89 C CB . GLU A 1 11 ? 36.454 28.212 12.184 1.00 9.27 ? 11 GLU A CB 1 +ATOM 90 C CG . GLU A 1 11 ? 35.483 27.052 12.010 1.00 14.21 ? 11 GLU A CG 1 +ATOM 91 C CD . GLU A 1 11 ? 34.300 27.395 11.109 1.00 18.52 ? 11 GLU A CD 1 +ATOM 92 O OE1 . GLU A 1 11 ? 34.478 28.224 10.182 1.00 18.33 ? 11 GLU A OE1 1 +ATOM 93 O OE2 . GLU A 1 11 ? 33.213 26.799 11.300 1.00 19.21 ? 11 GLU A OE2 1 +ATOM 94 N N . ILE A 1 12 ? 36.038 28.736 15.270 1.00 6.48 ? 12 ILE A N 1 +ATOM 95 C CA . ILE A 1 12 ? 35.573 28.267 16.582 1.00 6.93 ? 12 ILE A CA 1 +ATOM 96 C C . ILE A 1 12 ? 34.525 29.185 17.223 1.00 7.13 ? 12 ILE A C 1 +ATOM 97 O O . ILE A 1 12 ? 33.520 28.709 17.776 1.00 7.85 ? 12 ILE A O 1 +ATOM 98 C CB . ILE A 1 12 ? 36.772 28.091 17.529 1.00 6.35 ? 12 ILE A CB 1 +ATOM 99 C CG1 . ILE A 1 12 ? 37.627 26.921 17.031 1.00 7.04 ? 12 ILE A CG1 1 +ATOM 100 C CG2 . ILE A 1 12 ? 36.324 27.852 18.972 1.00 5.69 ? 12 ILE A CG2 1 +ATOM 101 C CD1 . ILE A 1 12 ? 39.027 26.908 17.610 1.00 5.69 ? 12 ILE A CD1 1 +ATOM 102 N N . GLN A 1 13 ? 34.674 30.490 17.014 1.00 7.82 ? 13 GLN A N 1 +ATOM 103 C CA . GLN A 1 13 ? 33.740 31.473 17.578 1.00 8.38 ? 13 GLN A CA 1 +ATOM 104 C C . GLN A 1 13 ? 32.293 31.341 17.053 1.00 9.31 ? 13 GLN A C 1 +ATOM 105 O O . GLN A 1 13 ? 31.351 31.789 17.699 1.00 9.60 ? 13 GLN A O 1 +ATOM 106 C CB . GLN A 1 13 ? 34.285 32.878 17.330 1.00 6.11 ? 13 GLN A CB 1 +ATOM 107 C CG . GLN A 1 13 ? 35.553 33.164 18.127 1.00 7.18 ? 13 GLN A CG 1 +ATOM 108 C CD . GLN A 1 13 ? 36.083 34.573 17.909 1.00 9.99 ? 13 GLN A CD 1 +ATOM 109 O OE1 . GLN A 1 13 ? 35.909 35.150 16.831 1.00 9.84 ? 13 GLN A OE1 1 +ATOM 110 N NE2 . GLN A 1 13 ? 36.751 35.125 18.925 1.00 8.55 ? 13 GLN A NE2 1 +ATOM 111 N N . LYS A 1 14 ? 32.123 30.667 15.915 1.00 9.87 ? 14 LYS A N 1 +ATOM 112 C CA . LYS A 1 14 ? 30.809 30.492 15.285 1.00 10.29 ? 14 LYS A CA 1 +ATOM 113 C C . LYS A 1 14 ? 30.013 29.353 15.911 1.00 11.11 ? 14 LYS A C 1 +ATOM 114 O O . LYS A 1 14 ? 28.818 29.207 15.654 1.00 11.82 ? 14 LYS A O 1 +ATOM 115 C CB . LYS A 1 14 ? 30.967 30.198 13.791 1.00 12.05 ? 14 LYS A CB 1 +ATOM 116 C CG . LYS A 1 14 ? 31.613 31.299 12.979 1.00 13.22 ? 14 LYS A CG 1 +ATOM 117 C CD . LYS A 1 14 ? 31.989 30.739 11.612 1.00 18.38 ? 14 LYS A CD 1 +ATOM 118 C CE . LYS A 1 14 ? 32.379 31.820 10.618 1.00 24.05 ? 14 LYS A CE 1 +ATOM 119 N NZ . LYS A 1 14 ? 33.030 31.210 9.417 1.00 26.79 ? 14 LYS A NZ 1 +ATOM 120 N N . HIS A 1 15 ? 30.676 28.517 16.696 1.00 9.81 ? 15 HIS A N 1 +ATOM 121 C CA . HIS A 1 15 ? 30.003 27.349 17.251 1.00 11.47 ? 15 HIS A CA 1 +ATOM 122 C C . HIS A 1 15 ? 29.601 27.625 18.691 1.00 12.25 ? 15 HIS A C 1 +ATOM 123 O O . HIS A 1 15 ? 30.297 27.254 19.638 1.00 12.31 ? 15 HIS A O 1 +ATOM 124 C CB . HIS A 1 15 ? 30.898 26.112 17.129 1.00 11.92 ? 15 HIS A CB 1 +ATOM 125 C CG . HIS A 1 15 ? 31.208 25.748 15.708 1.00 11.58 ? 15 HIS A CG 1 +ATOM 126 N ND1 . HIS A 1 15 ? 30.452 24.851 14.989 1.00 11.78 ? 15 HIS A ND1 1 +ATOM 127 C CD2 . HIS A 1 15 ? 32.071 26.305 14.818 1.00 10.91 ? 15 HIS A CD2 1 +ATOM 128 C CE1 . HIS A 1 15 ? 30.809 24.887 13.718 1.00 10.45 ? 15 HIS A CE1 1 +ATOM 129 N NE2 . HIS A 1 15 ? 31.794 25.761 13.595 1.00 12.41 ? 15 HIS A NE2 1 +ATOM 130 N N . ASN A 1 16 ? 28.469 28.305 18.831 1.00 14.14 ? 16 ASN A N 1 +ATOM 131 C CA . ASN A 1 16 ? 28.134 29.013 20.065 1.00 16.57 ? 16 ASN A CA 1 +ATOM 132 C C . ASN A 1 16 ? 26.773 28.650 20.674 1.00 19.95 ? 16 ASN A C 1 +ATOM 133 O O . ASN A 1 16 ? 26.296 29.333 21.585 1.00 21.26 ? 16 ASN A O 1 +ATOM 134 C CB . ASN A 1 16 ? 28.221 30.544 19.843 1.00 14.93 ? 16 ASN A CB 1 +ATOM 135 C CG . ASN A 1 16 ? 27.341 31.049 18.678 1.00 17.60 ? 16 ASN A CG 1 +ATOM 136 O OD1 . ASN A 1 16 ? 27.504 32.179 18.197 1.00 15.08 ? 16 ASN A OD1 1 +ATOM 137 N ND2 . ASN A 1 16 ? 26.432 30.216 18.212 1.00 12.12 ? 16 ASN A ND2 1 +ATOM 138 N N . ASN A 1 17 ? 26.137 27.603 20.156 1.00 22.55 ? 17 ASN A N 1 +ATOM 139 C CA . ASN A 1 17 ? 24.814 27.220 20.648 1.00 26.45 ? 17 ASN A CA 1 +ATOM 140 C C . ASN A 1 17 ? 24.566 25.715 20.694 1.00 28.08 ? 17 ASN A C 1 +ATOM 141 O O . ASN A 1 17 ? 25.381 24.926 20.219 1.00 28.07 ? 17 ASN A O 1 +ATOM 142 C CB . ASN A 1 17 ? 23.707 27.914 19.841 1.00 29.21 ? 17 ASN A CB 1 +ATOM 143 C CG . ASN A 1 17 ? 23.708 27.529 18.373 1.00 32.88 ? 17 ASN A CG 1 +ATOM 144 O OD1 . ASN A 1 17 ? 23.974 26.386 18.016 1.00 38.29 ? 17 ASN A OD1 1 +ATOM 145 N ND2 . ASN A 1 17 ? 23.304 28.461 17.523 1.00 39.71 ? 17 ASN A ND2 1 +ATOM 146 N N . SER A 1 18 ? 23.412 25.328 21.229 1.00 29.41 ? 18 SER A N 1 +ATOM 147 C CA . SER A 1 18 ? 23.155 23.928 21.583 1.00 30.75 ? 18 SER A CA 1 +ATOM 148 C C . SER A 1 18 ? 23.184 22.957 20.405 1.00 30.31 ? 18 SER A C 1 +ATOM 149 O O . SER A 1 18 ? 23.275 21.747 20.607 1.00 31.61 ? 18 SER A O 1 +ATOM 150 C CB . SER A 1 18 ? 21.812 23.798 22.296 1.00 31.37 ? 18 SER A CB 1 +ATOM 151 O OG . SER A 1 18 ? 20.796 24.441 21.548 1.00 37.91 ? 18 SER A OG 1 +ATOM 152 N N . LYS A 1 19 ? 23.096 23.479 19.186 1.00 28.83 ? 19 LYS A N 1 +ATOM 153 C CA . LYS A 1 19 ? 23.236 22.648 17.991 1.00 27.67 ? 19 LYS A CA 1 +ATOM 154 C C . LYS A 1 19 ? 24.699 22.313 17.706 1.00 25.03 ? 19 LYS A C 1 +ATOM 155 O O . LYS A 1 19 ? 25.013 21.309 17.059 1.00 24.96 ? 19 LYS A O 1 +ATOM 156 C CB . LYS A 1 19 ? 22.641 23.369 16.781 1.00 32.78 ? 19 LYS A CB 1 +ATOM 157 C CG . LYS A 1 19 ? 21.262 23.977 17.036 1.00 41.38 ? 19 LYS A CG 1 +ATOM 158 C CD . LYS A 1 19 ? 20.399 23.902 15.782 1.00 47.19 ? 19 LYS A CD 1 +ATOM 159 C CE . LYS A 1 19 ? 19.461 22.699 15.815 1.00 50.94 ? 19 LYS A CE 1 +ATOM 160 N NZ . LYS A 1 19 ? 18.213 22.997 16.583 1.00 55.65 ? 19 LYS A NZ 1 +ATOM 161 N N . SER A 1 20 ? 25.590 23.188 18.158 1.00 21.75 ? 20 SER A N 1 +ATOM 162 C CA . SER A 1 20 ? 27.018 23.038 17.901 1.00 18.53 ? 20 SER A CA 1 +ATOM 163 C C . SER A 1 20 ? 27.815 23.889 18.891 1.00 16.88 ? 20 SER A C 1 +ATOM 164 O O . SER A 1 20 ? 28.013 25.084 18.680 1.00 14.94 ? 20 SER A O 1 +ATOM 165 C CB . SER A 1 20 ? 27.343 23.466 16.471 1.00 19.99 ? 20 SER A CB 1 +ATOM 166 O OG . SER A 1 20 ? 28.607 22.976 16.058 1.00 20.29 ? 20 SER A OG 1 +ATOM 167 N N . THR A 1 21 ? 28.127 23.296 20.037 1.00 13.88 ? 21 THR A N 1 +ATOM 168 C CA . THR A 1 21 ? 28.826 24.006 21.096 1.00 12.46 ? 21 THR A CA 1 +ATOM 169 C C . THR A 1 21 ? 30.265 23.529 21.166 1.00 11.49 ? 21 THR A C 1 +ATOM 170 O O . THR A 1 21 ? 30.536 22.411 21.604 1.00 10.56 ? 21 THR A O 1 +ATOM 171 C CB . THR A 1 21 ? 28.152 23.775 22.462 1.00 11.70 ? 21 THR A CB 1 +ATOM 172 O OG1 . THR A 1 21 ? 26.909 24.486 22.505 1.00 17.42 ? 21 THR A OG1 1 +ATOM 173 C CG2 . THR A 1 21 ? 29.037 24.270 23.582 1.00 14.56 ? 21 THR A CG2 1 +ATOM 174 N N . TRP A 1 22 ? 31.181 24.378 20.708 1.00 10.14 ? 22 TRP A N 1 +ATOM 175 C CA . TRP A 1 22 ? 32.613 24.102 20.795 1.00 9.74 ? 22 TRP A CA 1 +ATOM 176 C C . TRP A 1 22 ? 33.272 24.977 21.860 1.00 9.78 ? 22 TRP A C 1 +ATOM 177 O O . TRP A 1 22 ? 32.900 26.135 22.041 1.00 10.10 ? 22 TRP A O 1 +ATOM 178 C CB . TRP A 1 22 ? 33.308 24.400 19.465 1.00 8.40 ? 22 TRP A CB 1 +ATOM 179 C CG . TRP A 1 22 ? 32.960 23.507 18.325 1.00 8.61 ? 22 TRP A CG 1 +ATOM 180 C CD1 . TRP A 1 22 ? 31.964 22.573 18.270 1.00 8.70 ? 22 TRP A CD1 1 +ATOM 181 C CD2 . TRP A 1 22 ? 33.528 23.563 17.004 1.00 8.98 ? 22 TRP A CD2 1 +ATOM 182 N NE1 . TRP A 1 22 ? 31.854 22.071 16.992 1.00 10.25 ? 22 TRP A NE1 1 +ATOM 183 C CE2 . TRP A 1 22 ? 32.800 22.669 16.197 1.00 9.87 ? 22 TRP A CE2 1 +ATOM 184 C CE3 . TRP A 1 22 ? 34.578 24.304 16.439 1.00 10.07 ? 22 TRP A CE3 1 +ATOM 185 C CZ2 . TRP A 1 22 ? 33.075 22.494 14.828 1.00 10.07 ? 22 TRP A CZ2 1 +ATOM 186 C CZ3 . TRP A 1 22 ? 34.858 24.132 15.083 1.00 8.64 ? 22 TRP A CZ3 1 +ATOM 187 C CH2 . TRP A 1 22 ? 34.104 23.236 14.293 1.00 11.85 ? 22 TRP A CH2 1 +ATOM 188 N N . LEU A 1 23 ? 34.344 24.470 22.449 1.00 9.61 ? 23 LEU A N 1 +ATOM 189 C CA . LEU A 1 23 ? 35.268 25.312 23.190 1.00 10.20 ? 23 LEU A CA 1 +ATOM 190 C C . LEU A 1 23 ? 36.703 24.788 23.148 1.00 9.79 ? 23 LEU A C 1 +ATOM 191 O O . LEU A 1 23 ? 36.975 23.719 22.591 1.00 8.33 ? 23 LEU A O 1 +ATOM 192 C CB . LEU A 1 23 ? 34.791 25.507 24.635 1.00 13.16 ? 23 LEU A CB 1 +ATOM 193 C CG . LEU A 1 23 ? 34.409 24.332 25.523 1.00 11.13 ? 23 LEU A CG 1 +ATOM 194 C CD1 . LEU A 1 23 ? 35.661 23.649 26.030 1.00 15.69 ? 23 LEU A CD1 1 +ATOM 195 C CD2 . LEU A 1 23 ? 33.580 24.839 26.695 1.00 12.00 ? 23 LEU A CD2 1 +ATOM 196 N N . ILE A 1 24 ? 37.629 25.620 23.608 1.00 9.27 ? 24 ILE A N 1 +ATOM 197 C CA . ILE A 1 24 ? 39.049 25.293 23.576 1.00 7.72 ? 24 ILE A CA 1 +ATOM 198 C C . ILE A 1 24 ? 39.520 25.011 25.004 1.00 7.80 ? 24 ILE A C 1 +ATOM 199 O O . ILE A 1 24 ? 39.162 25.735 25.944 1.00 6.67 ? 24 ILE A O 1 +ATOM 200 C CB . ILE A 1 24 ? 39.878 26.479 23.000 1.00 7.16 ? 24 ILE A CB 1 +ATOM 201 C CG1 . ILE A 1 24 ? 39.360 26.853 21.612 1.00 9.19 ? 24 ILE A CG1 1 +ATOM 202 C CG2 . ILE A 1 24 ? 41.359 26.131 22.943 1.00 8.71 ? 24 ILE A CG2 1 +ATOM 203 C CD1 . ILE A 1 24 ? 39.770 28.238 21.173 1.00 10.53 ? 24 ILE A CD1 1 +ATOM 204 N N . LEU A 1 25 ? 40.268 23.931 25.170 1.00 6.61 ? 25 LEU A N 1 +ATOM 205 C CA . LEU A 1 25 ? 41.017 23.714 26.404 1.00 7.34 ? 25 LEU A CA 1 +ATOM 206 C C . LEU A 1 25 ? 42.459 23.357 26.058 1.00 7.70 ? 25 LEU A C 1 +ATOM 207 O O . LEU A 1 25 ? 42.702 22.390 25.329 1.00 7.46 ? 25 LEU A O 1 +ATOM 208 C CB . LEU A 1 25 ? 40.406 22.583 27.234 1.00 7.97 ? 25 LEU A CB 1 +ATOM 209 C CG . LEU A 1 25 ? 38.930 22.649 27.628 1.00 9.17 ? 25 LEU A CG 1 +ATOM 210 C CD1 . LEU A 1 25 ? 38.519 21.310 28.210 1.00 8.44 ? 25 LEU A CD1 1 +ATOM 211 C CD2 . LEU A 1 25 ? 38.714 23.765 28.648 1.00 8.89 ? 25 LEU A CD2 1 +ATOM 212 N N . HIS A 1 26 ? 43.411 24.143 26.557 1.00 8.05 ? 26 HIS A N 1 +ATOM 213 C CA . HIS A 1 26 ? 44.835 23.884 26.318 1.00 9.00 ? 26 HIS A CA 1 +ATOM 214 C C . HIS A 1 26 ? 45.184 23.654 24.849 1.00 9.69 ? 26 HIS A C 1 +ATOM 215 O O . HIS A 1 26 ? 45.810 22.646 24.512 1.00 11.06 ? 26 HIS A O 1 +ATOM 216 C CB . HIS A 1 26 ? 45.311 22.654 27.093 1.00 10.77 ? 26 HIS A CB 1 +ATOM 217 C CG . HIS A 1 26 ? 44.864 22.617 28.508 1.00 10.89 ? 26 HIS A CG 1 +ATOM 218 N ND1 . HIS A 1 26 ? 45.506 23.317 29.516 1.00 16.43 ? 26 HIS A ND1 1 +ATOM 219 C CD2 . HIS A 1 26 ? 43.922 21.863 29.123 1.00 12.83 ? 26 HIS A CD2 1 +ATOM 220 C CE1 . HIS A 1 26 ? 44.994 22.978 30.679 1.00 14.14 ? 26 HIS A CE1 1 +ATOM 221 N NE2 . HIS A 1 26 ? 44.029 22.095 30.470 1.00 15.20 ? 26 HIS A NE2 1 +ATOM 222 N N . TYR A 1 27 ? 44.680 24.516 23.977 1.00 10.39 ? 27 TYR A N 1 +ATOM 223 C CA . TYR A 1 27 ? 44.962 24.442 22.528 1.00 11.19 ? 27 TYR A CA 1 +ATOM 224 C C . TYR A 1 27 ? 44.260 23.281 21.810 1.00 11.21 ? 27 TYR A C 1 +ATOM 225 O O . TYR A 1 27 ? 44.496 23.045 20.619 1.00 12.03 ? 27 TYR A O 1 +ATOM 226 C CB . TYR A 1 27 ? 46.482 24.373 22.233 1.00 11.81 ? 27 TYR A CB 1 +ATOM 227 C CG . TYR A 1 27 ? 47.299 25.580 22.692 1.00 14.46 ? 27 TYR A CG 1 +ATOM 228 C CD1 . TYR A 1 27 ? 46.742 26.871 22.727 1.00 17.95 ? 27 TYR A CD1 1 +ATOM 229 C CD2 . TYR A 1 27 ? 48.618 25.426 23.117 1.00 18.15 ? 27 TYR A CD2 1 +ATOM 230 C CE1 . TYR A 1 27 ? 47.479 27.971 23.178 1.00 19.03 ? 27 TYR A CE1 1 +ATOM 231 C CE2 . TYR A 1 27 ? 49.369 26.517 23.570 1.00 21.39 ? 27 TYR A CE2 1 +ATOM 232 C CZ . TYR A 1 27 ? 48.793 27.789 23.598 1.00 23.11 ? 27 TYR A CZ 1 +ATOM 233 O OH . TYR A 1 27 ? 49.535 28.880 24.025 1.00 26.71 ? 27 TYR A OH 1 +ATOM 234 N N . LYS A 1 28 ? 43.450 22.524 22.541 1.00 9.15 ? 28 LYS A N 1 +ATOM 235 C CA . LYS A 1 28 ? 42.611 21.511 21.922 1.00 9.69 ? 28 LYS A CA 1 +ATOM 236 C C . LYS A 1 28 ? 41.147 21.954 21.801 1.00 8.59 ? 28 LYS A C 1 +ATOM 237 O O . LYS A 1 28 ? 40.636 22.668 22.659 1.00 7.52 ? 28 LYS A O 1 +ATOM 238 C CB . LYS A 1 28 ? 42.724 20.193 22.693 1.00 12.65 ? 28 LYS A CB 1 +ATOM 239 C CG . LYS A 1 28 ? 44.072 19.489 22.495 1.00 19.10 ? 28 LYS A CG 1 +ATOM 240 C CD . LYS A 1 28 ? 44.186 18.284 23.405 1.00 26.70 ? 28 LYS A CD 1 +ATOM 241 C CE . LYS A 1 28 ? 45.340 17.365 23.028 1.00 30.70 ? 28 LYS A CE 1 +ATOM 242 N NZ . LYS A 1 28 ? 45.416 16.223 24.004 1.00 32.09 ? 28 LYS A NZ 1 +ATOM 243 N N . VAL A 1 29 ? 40.513 21.559 20.696 1.00 6.48 ? 29 VAL A N 1 +ATOM 244 C CA . VAL A 1 29 ? 39.147 21.944 20.387 1.00 7.04 ? 29 VAL A CA 1 +ATOM 245 C C . VAL A 1 29 ? 38.193 20.773 20.671 1.00 7.77 ? 29 VAL A C 1 +ATOM 246 O O . VAL A 1 29 ? 38.439 19.633 20.239 1.00 7.27 ? 29 VAL A O 1 +ATOM 247 C CB . VAL A 1 29 ? 39.018 22.365 18.900 1.00 7.15 ? 29 VAL A CB 1 +ATOM 248 C CG1 . VAL A 1 29 ? 37.621 22.915 18.628 1.00 9.81 ? 29 VAL A CG1 1 +ATOM 249 C CG2 . VAL A 1 29 ? 40.079 23.409 18.543 1.00 8.35 ? 29 VAL A CG2 1 +ATOM 250 N N . TYR A 1 30 ? 37.116 21.064 21.404 1.00 7.24 ? 30 TYR A N 1 +ATOM 251 C CA . TYR A 1 30 ? 36.119 20.055 21.795 1.00 7.94 ? 30 TYR A CA 1 +ATOM 252 C C . TYR A 1 30 ? 34.718 20.424 21.321 1.00 8.71 ? 30 TYR A C 1 +ATOM 253 O O . TYR A 1 30 ? 34.271 21.562 21.489 1.00 8.45 ? 30 TYR A O 1 +ATOM 254 C CB . TYR A 1 30 ? 36.082 19.905 23.315 1.00 8.84 ? 30 TYR A CB 1 +ATOM 255 C CG . TYR A 1 30 ? 37.406 19.520 23.924 1.00 9.07 ? 30 TYR A CG 1 +ATOM 256 C CD1 . TYR A 1 30 ? 38.425 20.465 24.104 1.00 9.42 ? 30 TYR A CD1 1 +ATOM 257 C CD2 . TYR A 1 30 ? 37.651 18.205 24.307 1.00 8.64 ? 30 TYR A CD2 1 +ATOM 258 C CE1 . TYR A 1 30 ? 39.661 20.090 24.639 1.00 11.49 ? 30 TYR A CE1 1 +ATOM 259 C CE2 . TYR A 1 30 ? 38.856 17.841 24.850 1.00 8.40 ? 30 TYR A CE2 1 +ATOM 260 C CZ . TYR A 1 30 ? 39.855 18.772 25.004 1.00 11.39 ? 30 TYR A CZ 1 +ATOM 261 O OH . TYR A 1 30 ? 41.068 18.345 25.465 1.00 15.05 ? 30 TYR A OH 1 +ATOM 262 N N . ASP A 1 31 ? 34.005 19.437 20.792 1.00 8.16 ? 31 ASP A N 1 +ATOM 263 C CA . ASP A 1 31 ? 32.606 19.613 20.442 1.00 8.05 ? 31 ASP A CA 1 +ATOM 264 C C . ASP A 1 31 ? 31.785 18.988 21.562 1.00 7.50 ? 31 ASP A C 1 +ATOM 265 O O . ASP A 1 31 ? 31.675 17.769 21.674 1.00 8.44 ? 31 ASP A O 1 +ATOM 266 C CB . ASP A 1 31 ? 32.306 18.943 19.092 1.00 7.85 ? 31 ASP A CB 1 +ATOM 267 C CG . ASP A 1 31 ? 30.858 19.132 18.645 1.00 9.75 ? 31 ASP A CG 1 +ATOM 268 O OD1 . ASP A 1 31 ? 30.018 19.568 19.453 1.00 10.66 ? 31 ASP A OD1 1 +ATOM 269 O OD2 . ASP A 1 31 ? 30.557 18.840 17.470 1.00 13.91 ? 31 ASP A OD2 1 +ATOM 270 N N . LEU A 1 32 ? 31.261 19.835 22.432 1.00 7.58 ? 32 LEU A N 1 +ATOM 271 C CA . LEU A 1 32 ? 30.587 19.363 23.635 1.00 7.83 ? 32 LEU A CA 1 +ATOM 272 C C . LEU A 1 32 ? 29.065 19.279 23.486 1.00 7.45 ? 32 LEU A C 1 +ATOM 273 O O . LEU A 1 32 ? 28.338 19.119 24.474 1.00 7.74 ? 32 LEU A O 1 +ATOM 274 C CB . LEU A 1 32 ? 30.943 20.269 24.825 1.00 9.46 ? 32 LEU A CB 1 +ATOM 275 C CG . LEU A 1 32 ? 32.425 20.337 25.212 1.00 7.98 ? 32 LEU A CG 1 +ATOM 276 C CD1 . LEU A 1 32 ? 32.570 21.144 26.478 1.00 10.30 ? 32 LEU A CD1 1 +ATOM 277 C CD2 . LEU A 1 32 ? 32.980 18.938 25.408 1.00 10.59 ? 32 LEU A CD2 1 +ATOM 278 N N . THR A 1 33 ? 28.589 19.318 22.248 1.00 7.46 ? 33 THR A N 1 +ATOM 279 C CA . THR A 1 33 ? 27.151 19.321 21.963 1.00 9.44 ? 33 THR A CA 1 +ATOM 280 C C . THR A 1 33 ? 26.397 18.161 22.644 1.00 9.52 ? 33 THR A C 1 +ATOM 281 O O . THR A 1 33 ? 25.389 18.383 23.310 1.00 9.93 ? 33 THR A O 1 +ATOM 282 C CB . THR A 1 33 ? 26.904 19.298 20.432 1.00 10.53 ? 33 THR A CB 1 +ATOM 283 O OG1 . THR A 1 33 ? 27.549 20.435 19.836 1.00 12.60 ? 33 THR A OG1 1 +ATOM 284 C CG2 . THR A 1 33 ? 25.411 19.320 20.100 1.00 11.74 ? 33 THR A CG2 1 +ATOM 285 N N . LYS A 1 34 ? 26.985 16.967 22.618 1.00 9.07 ? 34 LYS A N 1 +ATOM 286 C CA . LYS A 1 34 ? 26.343 15.786 23.203 1.00 10.51 ? 34 LYS A CA 1 +ATOM 287 C C . LYS A 1 34 ? 26.701 15.577 24.666 1.00 9.43 ? 34 LYS A C 1 +ATOM 288 O O . LYS A 1 34 ? 26.224 14.639 25.307 1.00 9.20 ? 34 LYS A O 1 +ATOM 289 C CB . LYS A 1 34 ? 26.714 14.553 22.383 1.00 13.24 ? 34 LYS A CB 1 +ATOM 290 C CG . LYS A 1 34 ? 25.950 14.505 21.063 1.00 18.63 ? 34 LYS A CG 1 +ATOM 291 C CD . LYS A 1 34 ? 26.397 13.353 20.169 1.00 27.54 ? 34 LYS A CD 1 +ATOM 292 C CE . LYS A 1 34 ? 25.765 13.488 18.785 1.00 30.27 ? 34 LYS A CE 1 +ATOM 293 N NZ . LYS A 1 34 ? 24.266 13.501 18.863 1.00 38.10 ? 34 LYS A NZ 1 +ATOM 294 N N . PHE A 1 35 ? 27.512 16.489 25.193 1.00 9.03 ? 35 PHE A N 1 +ATOM 295 C CA . PHE A 1 35 ? 27.967 16.438 26.579 1.00 8.83 ? 35 PHE A CA 1 +ATOM 296 C C . PHE A 1 35 ? 27.207 17.404 27.487 1.00 10.59 ? 35 PHE A C 1 +ATOM 297 O O . PHE A 1 35 ? 27.154 17.199 28.701 1.00 11.23 ? 35 PHE A O 1 +ATOM 298 C CB . PHE A 1 35 ? 29.467 16.731 26.651 1.00 7.57 ? 35 PHE A CB 1 +ATOM 299 C CG . PHE A 1 35 ? 30.046 16.596 28.024 1.00 8.45 ? 35 PHE A CG 1 +ATOM 300 C CD1 . PHE A 1 35 ? 29.956 15.397 28.718 1.00 8.75 ? 35 PHE A CD1 1 +ATOM 301 C CD2 . PHE A 1 35 ? 30.667 17.675 28.632 1.00 8.70 ? 35 PHE A CD2 1 +ATOM 302 C CE1 . PHE A 1 35 ? 30.480 15.279 29.996 1.00 10.23 ? 35 PHE A CE1 1 +ATOM 303 C CE2 . PHE A 1 35 ? 31.197 17.563 29.908 1.00 9.40 ? 35 PHE A CE2 1 +ATOM 304 C CZ . PHE A 1 35 ? 31.104 16.367 30.590 1.00 10.61 ? 35 PHE A CZ 1 +ATOM 305 N N . LEU A 1 36 ? 26.555 18.404 26.895 1.00 10.95 ? 36 LEU A N 1 +ATOM 306 C CA . LEU A 1 36 ? 25.903 19.464 27.664 1.00 11.45 ? 36 LEU A CA 1 +ATOM 307 C C . LEU A 1 36 ? 24.964 18.945 28.770 1.00 11.46 ? 36 LEU A C 1 +ATOM 308 O O . LEU A 1 36 ? 25.074 19.334 29.930 1.00 12.24 ? 36 LEU A O 1 +ATOM 309 C CB . LEU A 1 36 ? 25.135 20.389 26.711 1.00 11.59 ? 36 LEU A CB 1 +ATOM 310 C CG . LEU A 1 36 ? 25.935 21.201 25.679 1.00 14.79 ? 36 LEU A CG 1 +ATOM 311 C CD1 . LEU A 1 36 ? 24.989 22.074 24.855 1.00 13.85 ? 36 LEU A CD1 1 +ATOM 312 C CD2 . LEU A 1 36 ? 26.973 22.076 26.378 1.00 14.91 ? 36 LEU A CD2 1 +ATOM 313 N N . GLU A 1 37 ? 24.109 17.992 28.426 1.00 11.88 ? 37 GLU A N 1 +ATOM 314 C CA . GLU A 1 37 ? 23.153 17.441 29.376 1.00 12.31 ? 37 GLU A CA 1 +ATOM 315 C C . GLU A 1 37 ? 23.761 16.418 30.324 1.00 12.21 ? 37 GLU A C 1 +ATOM 316 O O . GLU A 1 37 ? 23.080 15.942 31.231 1.00 13.55 ? 37 GLU A O 1 +ATOM 317 C CB . GLU A 1 37 ? 22.006 16.785 28.631 1.00 15.41 ? 37 GLU A CB 1 +ATOM 318 C CG . GLU A 1 37 ? 21.048 17.750 27.979 1.00 24.24 ? 37 GLU A CG 1 +ATOM 319 C CD . GLU A 1 37 ? 19.830 17.027 27.441 1.00 28.12 ? 37 GLU A CD 1 +ATOM 320 O OE1 . GLU A 1 37 ? 19.023 16.530 28.256 1.00 32.64 ? 37 GLU A OE1 1 +ATOM 321 O OE2 . GLU A 1 37 ? 19.746 16.850 26.210 1.00 32.78 ? 37 GLU A OE2 1 +ATOM 322 N N . GLU A 1 38 ? 24.989 15.989 30.052 1.00 10.61 ? 38 GLU A N 1 +ATOM 323 C CA . GLU A 1 38 ? 25.632 15.000 30.907 1.00 10.23 ? 38 GLU A CA 1 +ATOM 324 C C . GLU A 1 38 ? 26.611 15.592 31.924 1.00 10.37 ? 38 GLU A C 1 +ATOM 325 O O . GLU A 1 38 ? 26.945 14.945 32.918 1.00 10.80 ? 38 GLU A O 1 +ATOM 326 C CB . GLU A 1 38 ? 26.347 13.941 30.063 1.00 9.27 ? 38 GLU A CB 1 +ATOM 327 C CG . GLU A 1 38 ? 25.507 13.364 28.922 1.00 12.18 ? 38 GLU A CG 1 +ATOM 328 C CD . GLU A 1 38 ? 24.110 12.926 29.350 1.00 10.43 ? 38 GLU A CD 1 +ATOM 329 O OE1 . GLU A 1 38 ? 23.946 12.404 30.467 1.00 13.30 ? 38 GLU A OE1 1 +ATOM 330 O OE2 . GLU A 1 38 ? 23.180 13.093 28.549 1.00 12.93 ? 38 GLU A OE2 1 +ATOM 331 N N . HIS A 1 39 ? 27.055 16.823 31.696 1.00 8.90 ? 39 HIS A N 1 +ATOM 332 C CA . HIS A 1 39 ? 28.106 17.417 32.524 1.00 9.00 ? 39 HIS A CA 1 +ATOM 333 C C . HIS A 1 39 ? 27.700 17.584 33.999 1.00 9.13 ? 39 HIS A C 1 +ATOM 334 O O . HIS A 1 39 ? 26.698 18.233 34.310 1.00 10.59 ? 39 HIS A O 1 +ATOM 335 C CB . HIS A 1 39 ? 28.513 18.768 31.928 1.00 8.27 ? 39 HIS A CB 1 +ATOM 336 C CG . HIS A 1 39 ? 29.542 19.546 32.688 1.00 7.37 ? 39 HIS A CG 1 +ATOM 337 N ND1 . HIS A 1 39 ? 29.385 20.871 33.080 1.00 9.70 ? 39 HIS A ND1 1 +ATOM 338 C CD2 . HIS A 1 39 ? 30.783 19.075 33.055 1.00 7.83 ? 39 HIS A CD2 1 +ATOM 339 C CE1 . HIS A 1 39 ? 30.530 21.191 33.656 1.00 9.44 ? 39 HIS A CE1 1 +ATOM 340 N NE2 . HIS A 1 39 ? 31.345 20.192 33.675 1.00 10.58 ? 39 HIS A NE2 1 +ATOM 341 N N . PRO A 1 40 ? 28.500 17.048 34.933 1.00 9.86 ? 40 PRO A N 1 +ATOM 342 C CA . PRO A 1 40 ? 28.128 17.173 36.347 1.00 11.20 ? 40 PRO A CA 1 +ATOM 343 C C . PRO A 1 40 ? 28.046 18.632 36.854 1.00 12.27 ? 40 PRO A C 1 +ATOM 344 O O . PRO A 1 40 ? 27.240 18.942 37.726 1.00 13.27 ? 40 PRO A O 1 +ATOM 345 C CB . PRO A 1 40 ? 29.195 16.347 37.079 1.00 10.46 ? 40 PRO A CB 1 +ATOM 346 C CG . PRO A 1 40 ? 29.630 15.341 36.063 1.00 9.69 ? 40 PRO A CG 1 +ATOM 347 C CD . PRO A 1 40 ? 29.614 16.087 34.752 1.00 9.71 ? 40 PRO A CD 1 +ATOM 348 N N . GLY A 1 41 ? 28.779 19.536 36.214 1.00 12.20 ? 41 GLY A N 1 +ATOM 349 C CA . GLY A 1 41 ? 28.698 20.945 36.582 1.00 13.56 ? 41 GLY A CA 1 +ATOM 350 C C . GLY A 1 41 ? 27.609 21.737 35.874 1.00 13.80 ? 41 GLY A C 1 +ATOM 351 O O . GLY A 1 41 ? 27.548 22.965 35.996 1.00 13.90 ? 41 GLY A O 1 +ATOM 352 N N . GLY A 1 42 ? 26.773 21.042 35.099 1.00 14.13 ? 42 GLY A N 1 +ATOM 353 C CA . GLY A 1 42 ? 25.637 21.671 34.443 1.00 13.19 ? 42 GLY A CA 1 +ATOM 354 C C . GLY A 1 42 ? 25.907 22.148 33.025 1.00 13.22 ? 42 GLY A C 1 +ATOM 355 O O . GLY A 1 42 ? 27.055 22.254 32.602 1.00 12.39 ? 42 GLY A O 1 +ATOM 356 N N . GLU A 1 43 ? 24.838 22.526 32.336 1.00 12.92 ? 43 GLU A N 1 +ATOM 357 C CA . GLU A 1 43 ? 24.916 22.980 30.947 1.00 14.31 ? 43 GLU A CA 1 +ATOM 358 C C . GLU A 1 43 ? 25.355 24.445 30.819 1.00 14.37 ? 43 GLU A C 1 +ATOM 359 O O . GLU A 1 43 ? 26.178 24.780 29.967 1.00 13.64 ? 43 GLU A O 1 +ATOM 360 C CB . GLU A 1 43 ? 23.544 22.773 30.308 1.00 16.93 ? 43 GLU A CB 1 +ATOM 361 C CG . GLU A 1 43 ? 23.364 23.376 28.944 1.00 26.88 ? 43 GLU A CG 1 +ATOM 362 C CD . GLU A 1 43 ? 22.114 22.861 28.238 1.00 30.63 ? 43 GLU A CD 1 +ATOM 363 O OE1 . GLU A 1 43 ? 21.401 22.004 28.810 1.00 34.06 ? 43 GLU A OE1 1 +ATOM 364 O OE2 . GLU A 1 43 ? 21.867 23.293 27.092 1.00 35.52 ? 43 GLU A OE2 1 +ATOM 365 N N . GLU A 1 44 ? 24.895 25.289 31.744 1.00 15.09 ? 44 GLU A N 1 +ATOM 366 C CA . GLU A 1 44 ? 25.082 26.732 31.638 1.00 15.44 ? 44 GLU A CA 1 +ATOM 367 C C . GLU A 1 44 ? 26.535 27.185 31.663 1.00 14.29 ? 44 GLU A C 1 +ATOM 368 O O . GLU A 1 44 ? 26.938 28.018 30.856 1.00 15.14 ? 44 GLU A O 1 +ATOM 369 C CB . GLU A 1 44 ? 24.313 27.453 32.734 0.75 16.87 ? 44 GLU A CB 1 +ATOM 370 C CG . GLU A 1 44 ? 23.218 28.342 32.193 0.75 28.37 ? 44 GLU A CG 1 +ATOM 371 C CD . GLU A 1 44 ? 21.845 27.853 32.585 0.75 35.48 ? 44 GLU A CD 1 +ATOM 372 O OE1 . GLU A 1 44 ? 21.534 26.668 32.331 0.75 41.46 ? 44 GLU A OE1 1 +ATOM 373 O OE2 . GLU A 1 44 ? 21.085 28.642 33.185 0.75 41.30 ? 44 GLU A OE2 1 +ATOM 374 N N . VAL A 1 45 ? 27.329 26.632 32.571 1.00 13.45 ? 45 VAL A N 1 +ATOM 375 C CA . VAL A 1 45 ? 28.738 26.979 32.625 1.00 12.44 ? 45 VAL A CA 1 +ATOM 376 C C . VAL A 1 45 ? 29.449 26.648 31.320 1.00 12.98 ? 45 VAL A C 1 +ATOM 377 O O . VAL A 1 45 ? 30.364 27.365 30.915 1.00 13.84 ? 45 VAL A O 1 +ATOM 378 C CB . VAL A 1 45 ? 29.465 26.281 33.794 1.00 13.51 ? 45 VAL A CB 1 +ATOM 379 C CG1 . VAL A 1 45 ? 28.993 26.852 35.104 0.50 9.12 ? 45 VAL A CG1 1 +ATOM 380 C CG2 . VAL A 1 45 ? 29.252 24.775 33.734 0.50 9.55 ? 45 VAL A CG2 1 +ATOM 381 N N . LEU A 1 46 ? 28.966 25.630 30.607 1.00 12.11 ? 46 LEU A N 1 +ATOM 382 C CA . LEU A 1 46 ? 29.538 25.281 29.304 1.00 12.47 ? 46 LEU A CA 1 +ATOM 383 C C . LEU A 1 46 ? 29.047 26.222 28.197 1.00 12.73 ? 46 LEU A C 1 +ATOM 384 O O . LEU A 1 46 ? 29.844 26.776 27.455 1.00 12.77 ? 46 LEU A O 1 +ATOM 385 C CB . LEU A 1 46 ? 29.217 23.827 28.933 1.00 10.26 ? 46 LEU A CB 1 +ATOM 386 C CG . LEU A 1 46 ? 29.696 22.722 29.882 1.00 12.95 ? 46 LEU A CG 1 +ATOM 387 C CD1 . LEU A 1 46 ? 29.303 21.368 29.323 1.00 11.87 ? 46 LEU A CD1 1 +ATOM 388 C CD2 . LEU A 1 46 ? 31.201 22.799 30.063 1.00 12.85 ? 46 LEU A CD2 1 +ATOM 389 N N . ARG A 1 47 ? 27.744 26.477 28.151 1.00 13.35 ? 47 ARG A N 1 +ATOM 390 C CA . ARG A 1 47 ? 27.174 27.396 27.165 1.00 15.18 ? 47 ARG A CA 1 +ATOM 391 C C . ARG A 1 47 ? 27.813 28.776 27.251 1.00 14.71 ? 47 ARG A C 1 +ATOM 392 O O . ARG A 1 47 ? 28.023 29.433 26.238 1.00 14.84 ? 47 ARG A O 1 +ATOM 393 C CB . ARG A 1 47 ? 25.662 27.545 27.364 1.00 17.63 ? 47 ARG A CB 1 +ATOM 394 C CG . ARG A 1 47 ? 24.900 26.242 27.441 1.00 28.55 ? 47 ARG A CG 1 +ATOM 395 C CD . ARG A 1 47 ? 24.797 25.590 26.098 1.00 34.53 ? 47 ARG A CD 1 +ATOM 396 N NE . ARG A 1 47 ? 24.138 26.476 25.144 0.75 41.42 ? 47 ARG A NE 1 +ATOM 397 C CZ . ARG A 1 47 ? 22.980 26.212 24.550 0.75 43.56 ? 47 ARG A CZ 1 +ATOM 398 N NH1 . ARG A 1 47 ? 22.228 25.204 24.975 0.75 43.71 ? 47 ARG A NH1 1 +ATOM 399 N NH2 . ARG A 1 47 ? 22.529 27.022 23.596 0.75 46.15 ? 47 ARG A NH2 1 +ATOM 400 N N . GLU A 1 48 ? 28.123 29.218 28.474 1.00 14.57 ? 48 GLU A N 1 +ATOM 401 C CA . GLU A 1 48 ? 28.715 30.536 28.691 1.00 15.98 ? 48 GLU A CA 1 +ATOM 402 C C . GLU A 1 48 ? 30.098 30.698 28.065 1.00 14.97 ? 48 GLU A C 1 +ATOM 403 O O . GLU A 1 48 ? 30.468 31.803 27.656 1.00 15.82 ? 48 GLU A O 1 +ATOM 404 C CB A GLU A 1 48 ? 28.776 30.839 30.192 0.65 18.59 ? 48 GLU A CB 1 +ATOM 405 C CB B GLU A 1 48 ? 28.790 30.855 30.196 0.35 17.40 ? 48 GLU A CB 1 +ATOM 406 C CG A GLU A 1 48 ? 27.413 31.226 30.784 0.65 21.97 ? 48 GLU A CG 1 +ATOM 407 C CG B GLU A 1 48 ? 29.630 32.090 30.564 0.35 20.37 ? 48 GLU A CG 1 +ATOM 408 C CD A GLU A 1 48 ? 27.385 31.243 32.309 0.65 24.72 ? 48 GLU A CD 1 +ATOM 409 C CD B GLU A 1 48 ? 28.985 33.412 30.159 0.35 23.56 ? 48 GLU A CD 1 +ATOM 410 O OE1 A GLU A 1 48 ? 28.425 30.968 32.956 0.65 25.92 ? 48 GLU A OE1 1 +ATOM 411 O OE1 B GLU A 1 48 ? 27.884 33.723 30.669 0.35 24.14 ? 48 GLU A OE1 1 +ATOM 412 O OE2 A GLU A 1 48 ? 26.302 31.524 32.862 0.65 27.89 ? 48 GLU A OE2 1 +ATOM 413 O OE2 B GLU A 1 48 ? 29.611 34.168 29.378 0.35 24.32 ? 48 GLU A OE2 1 +ATOM 414 N N . GLN A 1 49 ? 30.815 29.584 27.915 1.00 13.44 ? 49 GLN A N 1 +ATOM 415 C CA . GLN A 1 49 ? 32.182 29.590 27.401 1.00 12.35 ? 49 GLN A CA 1 +ATOM 416 C C . GLN A 1 49 ? 32.268 29.199 25.924 1.00 11.09 ? 49 GLN A C 1 +ATOM 417 O O . GLN A 1 49 ? 33.350 29.219 25.340 1.00 11.35 ? 49 GLN A O 1 +ATOM 418 C CB . GLN A 1 49 ? 33.050 28.640 28.222 1.00 13.18 ? 49 GLN A CB 1 +ATOM 419 C CG . GLN A 1 49 ? 33.184 29.019 29.692 1.00 16.85 ? 49 GLN A CG 1 +ATOM 420 C CD . GLN A 1 49 ? 33.792 30.402 29.894 1.00 20.18 ? 49 GLN A CD 1 +ATOM 421 O OE1 . GLN A 1 49 ? 34.807 30.754 29.287 1.00 24.97 ? 49 GLN A OE1 1 +ATOM 422 N NE2 . GLN A 1 49 ? 33.152 31.202 30.731 1.00 24.35 ? 49 GLN A NE2 1 +ATOM 423 N N . ALA A 1 50 ? 31.130 28.859 25.323 1.00 11.17 ? 50 ALA A N 1 +ATOM 424 C CA . ALA A 1 50 ? 31.111 28.332 23.951 1.00 10.54 ? 50 ALA A CA 1 +ATOM 425 C C . ALA A 1 50 ? 31.683 29.360 22.997 1.00 10.86 ? 50 ALA A C 1 +ATOM 426 O O . ALA A 1 50 ? 31.461 30.564 23.166 1.00 10.39 ? 50 ALA A O 1 +ATOM 427 C CB . ALA A 1 50 ? 29.678 27.959 23.516 1.00 11.87 ? 50 ALA A CB 1 +ATOM 428 N N . GLY A 1 51 ? 32.456 28.879 22.031 1.00 10.28 ? 51 GLY A N 1 +ATOM 429 C CA . GLY A 1 51 ? 33.043 29.749 21.031 1.00 10.35 ? 51 GLY A CA 1 +ATOM 430 C C . GLY A 1 51 ? 34.350 30.368 21.476 1.00 10.84 ? 51 GLY A C 1 +ATOM 431 O O . GLY A 1 51 ? 34.900 31.217 20.773 1.00 11.40 ? 51 GLY A O 1 +ATOM 432 N N . GLY A 1 52 ? 34.886 29.914 22.609 1.00 10.41 ? 52 GLY A N 1 +ATOM 433 C CA . GLY A 1 52 ? 36.144 30.458 23.078 1.00 9.98 ? 52 GLY A CA 1 +ATOM 434 C C . GLY A 1 52 ? 36.964 29.553 23.974 1.00 10.63 ? 52 GLY A C 1 +ATOM 435 O O . GLY A 1 52 ? 36.658 28.362 24.146 1.00 10.08 ? 52 GLY A O 1 +ATOM 436 N N . ASP A 1 53 ? 38.041 30.118 24.519 1.00 10.33 ? 53 ASP A N 1 +ATOM 437 C CA . ASP A 1 53 ? 38.911 29.400 25.447 1.00 10.31 ? 53 ASP A CA 1 +ATOM 438 C C . ASP A 1 53 ? 38.334 29.320 26.870 1.00 10.75 ? 53 ASP A C 1 +ATOM 439 O O . ASP A 1 53 ? 37.916 30.326 27.443 1.00 11.33 ? 53 ASP A O 1 +ATOM 440 C CB . ASP A 1 53 ? 40.302 30.044 25.483 1.00 13.11 ? 53 ASP A CB 1 +ATOM 441 C CG . ASP A 1 53 ? 41.260 29.310 26.417 1.00 12.86 ? 53 ASP A CG 1 +ATOM 442 O OD1 . ASP A 1 53 ? 41.474 28.109 26.217 1.00 16.94 ? 53 ASP A OD1 1 +ATOM 443 O OD2 . ASP A 1 53 ? 41.773 29.926 27.369 1.00 21.85 ? 53 ASP A OD2 1 +ATOM 444 N N . ALA A 1 54 ? 38.307 28.121 27.431 1.00 9.19 ? 54 ALA A N 1 +ATOM 445 C CA . ALA A 1 54 ? 37.807 27.932 28.782 1.00 9.45 ? 54 ALA A CA 1 +ATOM 446 C C . ALA A 1 54 ? 38.842 27.224 29.666 1.00 8.78 ? 54 ALA A C 1 +ATOM 447 O O . ALA A 1 54 ? 38.489 26.620 30.684 1.00 9.59 ? 54 ALA A O 1 +ATOM 448 C CB . ALA A 1 54 ? 36.509 27.140 28.734 1.00 9.40 ? 54 ALA A CB 1 +ATOM 449 N N . THR A 1 55 ? 40.112 27.316 29.292 1.00 8.89 ? 55 THR A N 1 +ATOM 450 C CA . THR A 1 55 ? 41.178 26.604 29.991 1.00 9.16 ? 55 THR A CA 1 +ATOM 451 C C . THR A 1 55 ? 41.277 26.951 31.469 1.00 10.10 ? 55 THR A C 1 +ATOM 452 O O . THR A 1 55 ? 41.262 26.059 32.317 1.00 11.31 ? 55 THR A O 1 +ATOM 453 C CB . THR A 1 55 ? 42.525 26.867 29.352 1.00 7.12 ? 55 THR A CB 1 +ATOM 454 O OG1 . THR A 1 55 ? 42.482 26.460 27.981 1.00 9.79 ? 55 THR A OG1 1 +ATOM 455 C CG2 . THR A 1 55 ? 43.617 26.077 30.063 1.00 9.99 ? 55 THR A CG2 1 +ATOM 456 N N . GLU A 1 56 ? 41.300 28.241 31.794 1.00 11.35 ? 56 GLU A N 1 +ATOM 457 C CA . GLU A 1 56 ? 41.387 28.645 33.200 1.00 12.81 ? 56 GLU A CA 1 +ATOM 458 C C . GLU A 1 56 ? 40.146 28.249 34.018 1.00 12.14 ? 56 GLU A C 1 +ATOM 459 O O . GLU A 1 56 ? 40.278 27.716 35.116 1.00 11.53 ? 56 GLU A O 1 +ATOM 460 C CB . GLU A 1 56 ? 41.655 30.148 33.289 1.00 16.50 ? 56 GLU A CB 1 +ATOM 461 C CG . GLU A 1 56 ? 42.946 30.530 32.559 1.00 29.91 ? 56 GLU A CG 1 +ATOM 462 C CD . GLU A 1 56 ? 42.971 31.976 32.060 1.00 39.33 ? 56 GLU A CD 1 +ATOM 463 O OE1 . GLU A 1 56 ? 42.899 32.891 32.915 1.00 45.08 ? 56 GLU A OE1 1 +ATOM 464 O OE2 . GLU A 1 56 ? 43.125 32.194 30.827 1.00 43.23 ? 56 GLU A OE2 1 +ATOM 465 N N . ASN A 1 57 ? 38.962 28.339 33.410 1.00 12.40 ? 57 ASN A N 1 +ATOM 466 C CA . ASN A 1 57 ? 37.719 27.911 34.062 1.00 12.76 ? 57 ASN A CA 1 +ATOM 467 C C . ASN A 1 57 ? 37.753 26.421 34.375 1.00 12.43 ? 57 ASN A C 1 +ATOM 468 O O . ASN A 1 57 ? 37.348 26.002 35.459 1.00 13.32 ? 57 ASN A O 1 +ATOM 469 C CB . ASN A 1 57 ? 36.510 28.189 33.172 1.00 12.15 ? 57 ASN A CB 1 +ATOM 470 C CG . ASN A 1 57 ? 36.449 29.611 32.711 1.00 17.55 ? 57 ASN A CG 1 +ATOM 471 O OD1 . ASN A 1 57 ? 37.137 29.996 31.768 1.00 20.09 ? 57 ASN A OD1 1 +ATOM 472 N ND2 . ASN A 1 57 ? 35.656 30.416 33.389 1.00 16.46 ? 57 ASN A ND2 1 +ATOM 473 N N . PHE A 1 58 ? 38.264 25.628 33.436 1.00 11.03 ? 58 PHE A N 1 +ATOM 474 C CA . PHE A 1 58 ? 38.408 24.185 33.630 1.00 10.08 ? 58 PHE A CA 1 +ATOM 475 C C . PHE A 1 58 ? 39.386 23.853 34.771 1.00 9.92 ? 58 PHE A C 1 +ATOM 476 O O . PHE A 1 58 ? 39.086 23.046 35.656 1.00 10.03 ? 58 PHE A O 1 +ATOM 477 C CB . PHE A 1 58 ? 38.880 23.547 32.325 1.00 9.21 ? 58 PHE A CB 1 +ATOM 478 C CG . PHE A 1 58 ? 38.997 22.046 32.384 1.00 8.91 ? 58 PHE A CG 1 +ATOM 479 C CD1 . PHE A 1 58 ? 37.893 21.233 32.133 1.00 10.92 ? 58 PHE A CD1 1 +ATOM 480 C CD2 . PHE A 1 58 ? 40.226 21.445 32.619 1.00 10.88 ? 58 PHE A CD2 1 +ATOM 481 C CE1 . PHE A 1 58 ? 38.022 19.829 32.104 1.00 8.88 ? 58 PHE A CE1 1 +ATOM 482 C CE2 . PHE A 1 58 ? 40.366 20.048 32.598 1.00 11.82 ? 58 PHE A CE2 1 +ATOM 483 C CZ . PHE A 1 58 ? 39.264 19.243 32.336 1.00 11.96 ? 58 PHE A CZ 1 +ATOM 484 N N . GLU A 1 59 ? 40.564 24.467 34.741 1.00 9.95 ? 59 GLU A N 1 +ATOM 485 C CA . GLU A 1 59 ? 41.602 24.180 35.733 1.00 9.55 ? 59 GLU A CA 1 +ATOM 486 C C . GLU A 1 59 ? 41.291 24.732 37.118 1.00 9.60 ? 59 GLU A C 1 +ATOM 487 O O . GLU A 1 59 ? 41.686 24.146 38.118 1.00 9.88 ? 59 GLU A O 1 +ATOM 488 C CB . GLU A 1 59 ? 42.956 24.715 35.264 1.00 7.69 ? 59 GLU A CB 1 +ATOM 489 C CG . GLU A 1 59 ? 43.512 24.014 34.029 1.00 8.63 ? 59 GLU A CG 1 +ATOM 490 C CD . GLU A 1 59 ? 43.763 22.517 34.228 1.00 10.79 ? 59 GLU A CD 1 +ATOM 491 O OE1 . GLU A 1 59 ? 43.970 22.059 35.369 1.00 12.70 ? 59 GLU A OE1 1 +ATOM 492 O OE2 . GLU A 1 59 ? 43.809 21.796 33.219 1.00 10.89 ? 59 GLU A OE2 1 +ATOM 493 N N . ASP A 1 60 ? 40.562 25.844 37.171 1.00 10.43 ? 60 ASP A N 1 +ATOM 494 C CA . ASP A 1 60 ? 40.272 26.532 38.433 1.00 10.47 ? 60 ASP A CA 1 +ATOM 495 C C . ASP A 1 60 ? 39.257 25.818 39.360 1.00 11.05 ? 60 ASP A C 1 +ATOM 496 O O . ASP A 1 60 ? 39.185 26.123 40.564 1.00 10.74 ? 60 ASP A O 1 +ATOM 497 C CB . ASP A 1 60 ? 39.815 27.962 38.143 1.00 11.41 ? 60 ASP A CB 1 +ATOM 498 C CG . ASP A 1 60 ? 40.972 28.896 37.782 1.00 11.36 ? 60 ASP A CG 1 +ATOM 499 O OD1 . ASP A 1 60 ? 42.142 28.460 37.779 1.00 13.66 ? 60 ASP A OD1 1 +ATOM 500 O OD2 . ASP A 1 60 ? 40.704 30.082 37.524 1.00 15.22 ? 60 ASP A OD2 1 +ATOM 501 N N . VAL A 1 61 ? 38.493 24.872 38.806 1.00 9.77 ? 61 VAL A N 1 +ATOM 502 C CA . VAL A 1 61 ? 37.512 24.120 39.586 1.00 10.46 ? 61 VAL A CA 1 +ATOM 503 C C . VAL A 1 61 ? 37.910 22.635 39.714 1.00 11.12 ? 61 VAL A C 1 +ATOM 504 O O . VAL A 1 61 ? 37.054 21.748 39.903 1.00 11.49 ? 61 VAL A O 1 +ATOM 505 C CB A VAL A 1 61 ? 36.077 24.303 39.001 0.60 11.04 ? 61 VAL A CB 1 +ATOM 506 C CB B VAL A 1 61 ? 36.107 24.204 38.935 0.40 11.10 ? 61 VAL A CB 1 +ATOM 507 C CG1 A VAL A 1 61 ? 35.937 23.592 37.663 0.60 11.72 ? 61 VAL A CG1 1 +ATOM 508 C CG1 B VAL A 1 61 ? 35.718 25.634 38.712 0.40 11.37 ? 61 VAL A CG1 1 +ATOM 509 C CG2 A VAL A 1 61 ? 35.034 23.835 40.003 0.60 11.34 ? 61 VAL A CG2 1 +ATOM 510 C CG2 B VAL A 1 61 ? 36.094 23.470 37.604 0.40 9.68 ? 61 VAL A CG2 1 +ATOM 511 N N . GLY A 1 62 ? 39.220 22.396 39.697 1.00 11.04 ? 62 GLY A N 1 +ATOM 512 C CA . GLY A 1 62 ? 39.768 21.111 40.106 1.00 10.56 ? 62 GLY A CA 1 +ATOM 513 C C . GLY A 1 62 ? 39.208 19.885 39.411 1.00 11.11 ? 62 GLY A C 1 +ATOM 514 O O . GLY A 1 62 ? 38.864 18.899 40.074 1.00 11.32 ? 62 GLY A O 1 +ATOM 515 N N . HIS A 1 63 ? 39.117 19.924 38.083 1.00 9.86 ? 63 HIS A N 1 +ATOM 516 C CA . HIS A 1 63 ? 38.644 18.763 37.344 1.00 9.68 ? 63 HIS A CA 1 +ATOM 517 C C . HIS A 1 63 ? 39.571 17.581 37.590 1.00 9.41 ? 63 HIS A C 1 +ATOM 518 O O . HIS A 1 63 ? 40.791 17.739 37.641 1.00 9.48 ? 63 HIS A O 1 +ATOM 519 C CB . HIS A 1 63 ? 38.570 19.066 35.851 1.00 7.67 ? 63 HIS A CB 1 +ATOM 520 C CG . HIS A 1 63 ? 37.258 19.778 35.567 1.00 9.19 ? 63 HIS A CG 1 +ATOM 521 N ND1 . HIS A 1 63 ? 37.148 21.153 35.485 1.00 7.97 ? 63 HIS A ND1 1 +ATOM 522 C CD2 . HIS A 1 63 ? 36.017 19.191 35.257 1.00 7.73 ? 63 HIS A CD2 1 +ATOM 523 C CE1 . HIS A 1 63 ? 35.879 21.379 35.100 1.00 8.78 ? 63 HIS A CE1 1 +ATOM 524 N NE2 . HIS A 1 63 ? 35.209 20.290 34.972 1.00 10.15 ? 63 HIS A NE2 1 +ATOM 525 N N . SER A 1 64 ? 38.969 16.422 37.842 1.00 9.25 ? 64 SER A N 1 +ATOM 526 C CA . SER A 1 64 ? 39.696 15.209 38.173 1.00 9.14 ? 64 SER A CA 1 +ATOM 527 C C . SER A 1 64 ? 40.378 14.600 36.955 1.00 10.09 ? 64 SER A C 1 +ATOM 528 O O . SER A 1 64 ? 40.092 14.975 35.810 1.00 9.78 ? 64 SER A O 1 +ATOM 529 C CB . SER A 1 64 ? 38.725 14.186 38.771 1.00 10.70 ? 64 SER A CB 1 +ATOM 530 O OG . SER A 1 64 ? 37.832 13.714 37.778 1.00 10.48 ? 64 SER A OG 1 +ATOM 531 N N . THR A 1 65 ? 41.222 13.600 37.200 1.00 11.07 ? 65 THR A N 1 +ATOM 532 C CA . THR A 1 65 ? 41.765 12.761 36.125 1.00 12.47 ? 65 THR A CA 1 +ATOM 533 C C . THR A 1 65 ? 40.639 12.107 35.313 1.00 11.54 ? 65 THR A C 1 +ATOM 534 O O . THR A 1 65 ? 40.711 12.026 34.092 1.00 11.83 ? 65 THR A O 1 +ATOM 535 C CB . THR A 1 65 ? 42.653 11.634 36.683 1.00 12.46 ? 65 THR A CB 1 +ATOM 536 O OG1 . THR A 1 65 ? 43.796 12.192 37.338 1.00 15.99 ? 65 THR A OG1 1 +ATOM 537 C CG2 . THR A 1 65 ? 43.123 10.728 35.559 1.00 16.30 ? 65 THR A CG2 1 +ATOM 538 N N . ASP A 1 66 ? 39.575 11.693 35.992 1.00 10.59 ? 66 ASP A N 1 +ATOM 539 C CA . ASP A 1 66 ? 38.418 11.133 35.307 1.00 11.36 ? 66 ASP A CA 1 +ATOM 540 C C . ASP A 1 66 ? 37.770 12.112 34.323 1.00 10.95 ? 66 ASP A C 1 +ATOM 541 O O . ASP A 1 66 ? 37.489 11.748 33.178 1.00 10.45 ? 66 ASP A O 1 +ATOM 542 C CB . ASP A 1 66 ? 37.398 10.649 36.330 0.65 13.28 ? 66 ASP A CB 1 +ATOM 543 C CG . ASP A 1 66 ? 38.001 9.665 37.302 0.65 18.45 ? 66 ASP A CG 1 +ATOM 544 O OD1 . ASP A 1 66 ? 38.291 8.523 36.880 0.65 21.26 ? 66 ASP A OD1 1 +ATOM 545 O OD2 . ASP A 1 66 ? 38.323 10.078 38.438 0.65 25.07 ? 66 ASP A OD2 1 +ATOM 546 N N . ALA A 1 67 ? 37.630 13.372 34.731 1.00 10.14 ? 67 ALA A N 1 +ATOM 547 C CA . ALA A 1 67 ? 37.194 14.427 33.824 1.00 9.44 ? 67 ALA A CA 1 +ATOM 548 C C . ALA A 1 67 ? 38.133 14.601 32.616 1.00 9.08 ? 67 ALA A C 1 +ATOM 549 O O . ALA A 1 67 ? 37.683 14.768 31.482 1.00 9.86 ? 67 ALA A O 1 +ATOM 550 C CB . ALA A 1 67 ? 37.071 15.738 34.579 1.00 7.46 ? 67 ALA A CB 1 +ATOM 551 N N . ARG A 1 68 ? 39.440 14.586 32.857 1.00 9.42 ? 68 ARG A N 1 +ATOM 552 C CA . ARG A 1 68 ? 40.409 14.749 31.768 1.00 10.22 ? 68 ARG A CA 1 +ATOM 553 C C . ARG A 1 68 ? 40.320 13.599 30.757 1.00 10.48 ? 68 ARG A C 1 +ATOM 554 O O . ARG A 1 68 ? 40.321 13.825 29.549 1.00 10.77 ? 68 ARG A O 1 +ATOM 555 C CB . ARG A 1 68 ? 41.841 14.819 32.323 1.00 12.18 ? 68 ARG A CB 1 +ATOM 556 C CG . ARG A 1 68 ? 42.138 16.002 33.255 1.00 11.61 ? 68 ARG A CG 1 +ATOM 557 C CD . ARG A 1 68 ? 43.630 16.045 33.645 1.00 13.49 ? 68 ARG A CD 1 +ATOM 558 N NE . ARG A 1 68 ? 43.884 17.005 34.715 1.00 15.83 ? 68 ARG A NE 1 +ATOM 559 C CZ . ARG A 1 68 ? 43.944 18.325 34.542 1.00 17.64 ? 68 ARG A CZ 1 +ATOM 560 N NH1 . ARG A 1 68 ? 43.938 18.847 33.322 1.00 10.53 ? 68 ARG A NH1 1 +ATOM 561 N NH2 . ARG A 1 68 ? 44.087 19.125 35.589 1.00 17.87 ? 68 ARG A NH2 1 +ATOM 562 N N . GLU A 1 69 ? 40.182 12.374 31.248 1.00 9.92 ? 69 GLU A N 1 +ATOM 563 C CA . GLU A 1 69 ? 40.075 11.223 30.346 1.00 10.78 ? 69 GLU A CA 1 +ATOM 564 C C . GLU A 1 69 ? 38.795 11.296 29.522 1.00 10.12 ? 69 GLU A C 1 +ATOM 565 O O . GLU A 1 69 ? 38.767 10.944 28.347 1.00 9.82 ? 69 GLU A O 1 +ATOM 566 C CB A GLU A 1 69 ? 40.073 9.912 31.145 0.70 13.41 ? 69 GLU A CB 1 +ATOM 567 C CB B GLU A 1 69 ? 40.108 9.915 31.166 0.30 11.96 ? 69 GLU A CB 1 +ATOM 568 C CG A GLU A 1 69 ? 41.360 9.606 31.905 0.70 20.73 ? 69 GLU A CG 1 +ATOM 569 C CG B GLU A 1 69 ? 41.495 9.529 31.658 0.30 13.97 ? 69 GLU A CG 1 +ATOM 570 C CD A GLU A 1 69 ? 41.284 8.291 32.693 0.70 25.86 ? 69 GLU A CD 1 +ATOM 571 C CD B GLU A 1 69 ? 42.492 9.323 30.528 0.30 15.10 ? 69 GLU A CD 1 +ATOM 572 O OE1 A GLU A 1 69 ? 40.468 8.193 33.639 0.70 30.57 ? 69 GLU A OE1 1 +ATOM 573 O OE1 B GLU A 1 69 ? 42.327 8.363 29.743 0.30 17.12 ? 69 GLU A OE1 1 +ATOM 574 O OE2 A GLU A 1 69 ? 42.039 7.350 32.365 0.70 31.73 ? 69 GLU A OE2 1 +ATOM 575 O OE2 B GLU A 1 69 ? 43.449 10.117 30.435 0.30 16.92 ? 69 GLU A OE2 1 +ATOM 576 N N . LEU A 1 70 ? 37.708 11.652 30.196 1.00 9.51 ? 70 LEU A N 1 +ATOM 577 C CA . LEU A 1 70 ? 36.397 11.732 29.567 1.00 9.16 ? 70 LEU A CA 1 +ATOM 578 C C . LEU A 1 70 ? 36.357 12.788 28.451 1.00 9.00 ? 70 LEU A C 1 +ATOM 579 O O . LEU A 1 70 ? 35.651 12.626 27.462 1.00 9.44 ? 70 LEU A O 1 +ATOM 580 C CB . LEU A 1 70 ? 35.355 12.045 30.643 1.00 9.89 ? 70 LEU A CB 1 +ATOM 581 C CG . LEU A 1 70 ? 33.971 12.498 30.197 1.00 9.78 ? 70 LEU A CG 1 +ATOM 582 C CD1 . LEU A 1 70 ? 33.263 11.402 29.413 1.00 8.63 ? 70 LEU A CD1 1 +ATOM 583 C CD2 . LEU A 1 70 ? 33.188 12.888 31.425 1.00 11.81 ? 70 LEU A CD2 1 +ATOM 584 N N . SER A 1 71 ? 37.107 13.875 28.616 1.00 8.82 ? 71 SER A N 1 +ATOM 585 C CA . SER A 1 71 ? 37.144 14.941 27.609 1.00 9.85 ? 71 SER A CA 1 +ATOM 586 C C . SER A 1 71 ? 37.621 14.450 26.228 1.00 10.17 ? 71 SER A C 1 +ATOM 587 O O . SER A 1 71 ? 37.212 14.986 25.186 1.00 10.83 ? 71 SER A O 1 +ATOM 588 C CB . SER A 1 71 ? 38.046 16.086 28.085 1.00 9.27 ? 71 SER A CB 1 +ATOM 589 O OG . SER A 1 71 ? 39.400 15.717 27.987 1.00 10.90 ? 71 SER A OG 1 +ATOM 590 N N . LYS A 1 72 ? 38.397 13.366 26.213 1.00 9.91 ? 72 LYS A N 1 +ATOM 591 C CA . LYS A 1 72 ? 38.865 12.768 24.963 1.00 9.77 ? 72 LYS A CA 1 +ATOM 592 C C . LYS A 1 72 ? 37.743 12.266 24.038 1.00 9.80 ? 72 LYS A C 1 +ATOM 593 O O . LYS A 1 72 ? 37.945 12.151 22.829 1.00 10.35 ? 72 LYS A O 1 +ATOM 594 C CB . LYS A 1 72 ? 39.825 11.613 25.257 1.00 11.71 ? 72 LYS A CB 1 +ATOM 595 C CG . LYS A 1 72 ? 41.073 12.041 26.003 1.00 19.59 ? 72 LYS A CG 1 +ATOM 596 C CD . LYS A 1 72 ? 41.941 10.855 26.379 1.00 27.00 ? 72 LYS A CD 1 +ATOM 597 C CE . LYS A 1 72 ? 43.117 11.309 27.240 1.00 33.93 ? 72 LYS A CE 1 +ATOM 598 N NZ . LYS A 1 72 ? 43.961 10.158 27.689 1.00 40.27 ? 72 LYS A NZ 1 +ATOM 599 N N . THR A 1 73 ? 36.578 11.934 24.600 1.00 8.74 ? 73 THR A N 1 +ATOM 600 C CA . THR A 1 73 ? 35.404 11.576 23.781 1.00 9.77 ? 73 THR A CA 1 +ATOM 601 C C . THR A 1 73 ? 34.960 12.693 22.836 1.00 9.57 ? 73 THR A C 1 +ATOM 602 O O . THR A 1 73 ? 34.435 12.434 21.764 1.00 10.47 ? 73 THR A O 1 +ATOM 603 C CB . THR A 1 73 ? 34.198 11.196 24.674 1.00 10.38 ? 73 THR A CB 1 +ATOM 604 O OG1 . THR A 1 73 ? 34.585 10.134 25.549 1.00 11.26 ? 73 THR A OG1 1 +ATOM 605 C CG2 . THR A 1 73 ? 33.013 10.747 23.834 1.00 9.14 ? 73 THR A CG2 1 +ATOM 606 N N . PHE A 1 74 ? 35.258 13.937 23.207 1.00 8.99 ? 74 PHE A N 1 +ATOM 607 C CA . PHE A 1 74 ? 34.693 15.095 22.531 1.00 8.60 ? 74 PHE A CA 1 +ATOM 608 C C . PHE A 1 74 ? 35.721 15.908 21.736 1.00 8.09 ? 74 PHE A C 1 +ATOM 609 O O . PHE A 1 74 ? 35.355 16.897 21.100 1.00 8.90 ? 74 PHE A O 1 +ATOM 610 C CB . PHE A 1 74 ? 34.016 15.998 23.562 1.00 9.06 ? 74 PHE A CB 1 +ATOM 611 C CG . PHE A 1 74 ? 33.009 15.288 24.413 1.00 7.95 ? 74 PHE A CG 1 +ATOM 612 C CD1 . PHE A 1 74 ? 31.856 14.763 23.835 1.00 9.01 ? 74 PHE A CD1 1 +ATOM 613 C CD2 . PHE A 1 74 ? 33.263 15.047 25.761 1.00 9.39 ? 74 PHE A CD2 1 +ATOM 614 C CE1 . PHE A 1 74 ? 30.969 13.984 24.585 1.00 11.74 ? 74 PHE A CE1 1 +ATOM 615 C CE2 . PHE A 1 74 ? 32.383 14.273 26.520 1.00 9.45 ? 74 PHE A CE2 1 +ATOM 616 C CZ . PHE A 1 74 ? 31.238 13.737 25.928 1.00 7.71 ? 74 PHE A CZ 1 +ATOM 617 N N . ILE A 1 75 ? 36.993 15.507 21.765 1.00 7.51 ? 75 ILE A N 1 +ATOM 618 C CA . ILE A 1 75 ? 38.036 16.211 21.009 1.00 8.19 ? 75 ILE A CA 1 +ATOM 619 C C . ILE A 1 75 ? 37.833 16.109 19.485 1.00 8.49 ? 75 ILE A C 1 +ATOM 620 O O . ILE A 1 75 ? 37.496 15.042 18.975 1.00 9.16 ? 75 ILE A O 1 +ATOM 621 C CB A ILE A 1 75 ? 39.438 15.725 21.422 0.75 11.16 ? 75 ILE A CB 1 +ATOM 622 C CB B ILE A 1 75 ? 39.442 15.601 21.319 0.25 9.05 ? 75 ILE A CB 1 +ATOM 623 C CG1 A ILE A 1 75 ? 40.506 16.595 20.761 0.75 11.69 ? 75 ILE A CG1 1 +ATOM 624 C CG1 B ILE A 1 75 ? 39.470 14.108 20.978 0.25 11.03 ? 75 ILE A CG1 1 +ATOM 625 C CG2 A ILE A 1 75 ? 39.623 14.260 21.063 0.75 15.26 ? 75 ILE A CG2 1 +ATOM 626 C CG2 B ILE A 1 75 ? 39.799 15.779 22.772 0.25 7.82 ? 75 ILE A CG2 1 +ATOM 627 C CD1 A ILE A 1 75 ? 41.725 16.746 21.622 0.75 16.92 ? 75 ILE A CD1 1 +ATOM 628 C CD1 B ILE A 1 75 ? 40.815 13.434 21.196 0.25 11.30 ? 75 ILE A CD1 1 +ATOM 629 N N . ILE A 1 76 ? 37.905 17.232 18.774 1.00 7.91 ? 76 ILE A N 1 +ATOM 630 C CA . ILE A 1 76 ? 37.776 17.198 17.313 1.00 7.65 ? 76 ILE A CA 1 +ATOM 631 C C . ILE A 1 76 ? 39.025 17.694 16.572 1.00 8.37 ? 76 ILE A C 1 +ATOM 632 O O . ILE A 1 76 ? 39.176 17.488 15.367 1.00 9.46 ? 76 ILE A O 1 +ATOM 633 C CB . ILE A 1 76 ? 36.505 17.974 16.802 0.80 5.72 ? 76 ILE A CB 1 +ATOM 634 C CG1 . ILE A 1 76 ? 36.531 19.442 17.237 0.80 3.81 ? 76 ILE A CG1 1 +ATOM 635 C CG2 . ILE A 1 76 ? 35.224 17.284 17.299 0.80 4.52 ? 76 ILE A CG2 1 +ATOM 636 C CD1 . ILE A 1 76 ? 35.369 20.232 16.691 0.80 3.86 ? 76 ILE A CD1 1 +ATOM 637 N N . GLY A 1 77 ? 39.945 18.299 17.312 1.00 8.26 ? 77 GLY A N 1 +ATOM 638 C CA . GLY A 1 77 ? 41.183 18.771 16.706 1.00 8.83 ? 77 GLY A CA 1 +ATOM 639 C C . GLY A 1 77 ? 41.952 19.749 17.571 1.00 7.92 ? 77 GLY A C 1 +ATOM 640 O O . GLY A 1 77 ? 41.802 19.762 18.792 1.00 7.36 ? 77 GLY A O 1 +ATOM 641 N N . GLU A 1 78 ? 42.774 20.578 16.939 1.00 8.59 ? 78 GLU A N 1 +ATOM 642 C CA . GLU A 1 78 ? 43.636 21.502 17.670 1.00 9.08 ? 78 GLU A CA 1 +ATOM 643 C C . GLU A 1 78 ? 43.434 22.917 17.173 1.00 9.44 ? 78 GLU A C 1 +ATOM 644 O O . GLU A 1 78 ? 43.084 23.135 16.002 1.00 9.07 ? 78 GLU A O 1 +ATOM 645 C CB . GLU A 1 78 ? 45.102 21.138 17.462 1.00 11.94 ? 78 GLU A CB 1 +ATOM 646 C CG . GLU A 1 78 ? 45.425 19.717 17.828 1.00 16.27 ? 78 GLU A CG 1 +ATOM 647 C CD . GLU A 1 78 ? 46.866 19.534 18.194 1.00 19.92 ? 78 GLU A CD 1 +ATOM 648 O OE1 . GLU A 1 78 ? 47.698 20.403 17.854 1.00 20.20 ? 78 GLU A OE1 1 +ATOM 649 O OE2 . GLU A 1 78 ? 47.168 18.520 18.843 1.00 24.85 ? 78 GLU A OE2 1 +ATOM 650 N N . LEU A 1 79 ? 43.744 23.876 18.036 1.00 8.41 ? 79 LEU A N 1 +ATOM 651 C CA . LEU A 1 79 ? 43.775 25.267 17.631 1.00 8.39 ? 79 LEU A CA 1 +ATOM 652 C C . LEU A 1 79 ? 44.912 25.501 16.619 1.00 8.66 ? 79 LEU A C 1 +ATOM 653 O O . LEU A 1 79 ? 46.031 24.999 16.786 1.00 7.10 ? 79 LEU A O 1 +ATOM 654 C CB . LEU A 1 79 ? 43.959 26.157 18.858 1.00 8.06 ? 79 LEU A CB 1 +ATOM 655 C CG . LEU A 1 79 ? 43.835 27.662 18.595 1.00 9.21 ? 79 LEU A CG 1 +ATOM 656 C CD1 . LEU A 1 79 ? 42.445 28.017 18.044 1.00 8.61 ? 79 LEU A CD1 1 +ATOM 657 C CD2 . LEU A 1 79 ? 44.106 28.406 19.889 1.00 9.14 ? 79 LEU A CD2 1 +ATOM 658 N N . HIS A 1 80 ? 44.590 26.190 15.525 1.00 9.22 ? 80 HIS A N 1 +ATOM 659 C CA . HIS A 1 80 ? 45.589 26.589 14.528 1.00 10.39 ? 80 HIS A CA 1 +ATOM 660 C C . HIS A 1 80 ? 46.786 27.292 15.193 1.00 10.64 ? 80 HIS A C 1 +ATOM 661 O O . HIS A 1 80 ? 46.603 28.196 16.006 1.00 10.10 ? 80 HIS A O 1 +ATOM 662 C CB . HIS A 1 80 ? 44.941 27.534 13.517 1.00 11.01 ? 80 HIS A CB 1 +ATOM 663 C CG . HIS A 1 80 ? 45.805 27.857 12.346 1.00 13.81 ? 80 HIS A CG 1 +ATOM 664 N ND1 . HIS A 1 80 ? 45.655 27.243 11.120 1.00 19.72 ? 80 HIS A ND1 1 +ATOM 665 C CD2 . HIS A 1 80 ? 46.828 28.734 12.203 1.00 15.14 ? 80 HIS A CD2 1 +ATOM 666 C CE1 . HIS A 1 80 ? 46.543 27.732 10.271 1.00 19.33 ? 80 HIS A CE1 1 +ATOM 667 N NE2 . HIS A 1 80 ? 47.268 28.639 10.903 1.00 20.45 ? 80 HIS A NE2 1 +ATOM 668 N N . PRO A 1 81 ? 48.029 26.891 14.846 1.00 11.59 ? 81 PRO A N 1 +ATOM 669 C CA . PRO A 1 81 ? 49.227 27.439 15.496 1.00 12.54 ? 81 PRO A CA 1 +ATOM 670 C C . PRO A 1 81 ? 49.302 28.978 15.525 1.00 12.48 ? 81 PRO A C 1 +ATOM 671 O O . PRO A 1 81 ? 49.725 29.563 16.523 1.00 12.06 ? 81 PRO A O 1 +ATOM 672 C CB . PRO A 1 81 ? 50.374 26.836 14.680 1.00 14.41 ? 81 PRO A CB 1 +ATOM 673 C CG . PRO A 1 81 ? 49.734 26.400 13.385 1.00 12.32 ? 81 PRO A CG 1 +ATOM 674 C CD . PRO A 1 81 ? 48.384 25.927 13.796 1.00 12.81 ? 81 PRO A CD 1 +ATOM 675 N N . ASP A 1 82 ? 48.765 29.624 14.487 1.00 12.96 ? 82 ASP A N 1 +ATOM 676 C CA . ASP A 1 82 ? 48.781 31.087 14.386 1.00 14.37 ? 82 ASP A CA 1 +ATOM 677 C C . ASP A 1 82 ? 47.851 31.792 15.357 1.00 14.01 ? 82 ASP A C 1 +ATOM 678 O O . ASP A 1 82 ? 47.978 32.998 15.566 1.00 15.22 ? 82 ASP A O 1 +ATOM 679 C CB . ASP A 1 82 ? 48.436 31.543 12.963 1.00 17.50 ? 82 ASP A CB 1 +ATOM 680 C CG . ASP A 1 82 ? 49.534 31.225 11.958 1.00 22.01 ? 82 ASP A CG 1 +ATOM 681 O OD1 . ASP A 1 82 ? 50.678 30.927 12.376 1.00 26.27 ? 82 ASP A OD1 1 +ATOM 682 O OD2 . ASP A 1 82 ? 49.235 31.259 10.747 1.00 27.69 ? 82 ASP A OD2 1 +ATOM 683 N N . ASP A 1 83 ? 46.931 31.047 15.964 1.00 13.03 ? 83 ASP A N 1 +ATOM 684 C CA . ASP A 1 83 ? 45.995 31.617 16.925 1.00 12.39 ? 83 ASP A CA 1 +ATOM 685 C C . ASP A 1 83 ? 46.383 31.331 18.374 1.00 13.15 ? 83 ASP A C 1 +ATOM 686 O O . ASP A 1 83 ? 45.792 31.870 19.308 1.00 12.98 ? 83 ASP A O 1 +ATOM 687 C CB . ASP A 1 83 ? 44.588 31.087 16.649 1.00 11.40 ? 83 ASP A CB 1 +ATOM 688 C CG . ASP A 1 83 ? 43.987 31.660 15.381 1.00 9.90 ? 83 ASP A CG 1 +ATOM 689 O OD1 . ASP A 1 83 ? 44.315 32.810 15.023 1.00 16.14 ? 83 ASP A OD1 1 +ATOM 690 O OD2 . ASP A 1 83 ? 43.204 30.961 14.722 1.00 11.32 ? 83 ASP A OD2 1 +ATOM 691 N N . ARG A 1 84 ? 47.400 30.498 18.566 1.00 14.20 ? 84 ARG A N 1 +ATOM 692 C CA . ARG A 1 84 ? 47.746 30.070 19.921 1.00 15.77 ? 84 ARG A CA 1 +ATOM 693 C C . ARG A 1 84 ? 48.284 31.208 20.795 1.00 17.39 ? 84 ARG A C 1 +ATOM 694 O O . ARG A 1 84 ? 47.976 31.276 21.992 1.00 18.39 ? 84 ARG A O 1 +ATOM 695 C CB . ARG A 1 84 ? 48.730 28.891 19.867 1.00 15.52 ? 84 ARG A CB 1 +ATOM 696 C CG . ARG A 1 84 ? 48.051 27.610 19.452 1.00 11.33 ? 84 ARG A CG 1 +ATOM 697 C CD . ARG A 1 84 ? 48.966 26.417 19.370 1.00 11.77 ? 84 ARG A CD 1 +ATOM 698 N NE . ARG A 1 84 ? 48.303 25.376 18.591 1.00 11.37 ? 84 ARG A NE 1 +ATOM 699 C CZ . ARG A 1 84 ? 48.627 24.090 18.599 1.00 10.86 ? 84 ARG A CZ 1 +ATOM 700 N NH1 . ARG A 1 84 ? 49.627 23.656 19.345 1.00 11.31 ? 84 ARG A NH1 1 +ATOM 701 N NH2 . ARG A 1 84 ? 47.901 23.229 17.907 1.00 10.25 ? 84 ARG A NH2 1 +ATOM 702 N N . SER A 1 85 ? 48.917 32.184 20.147 1.00 18.21 ? 85 SER A N 1 +ATOM 703 C CA . SER A 1 85 ? 49.390 33.388 20.843 1.00 21.34 ? 85 SER A CA 1 +ATOM 704 C C . SER A 1 85 ? 48.266 34.330 21.318 1.00 22.81 ? 85 SER A C 1 +ATOM 705 O O . SER A 1 85 ? 48.484 35.164 22.191 1.00 22.28 ? 85 SER A O 1 +ATOM 706 C CB . SER A 1 85 ? 50.353 34.161 19.940 1.00 21.30 ? 85 SER A CB 1 +ATOM 707 O OG . SER A 1 85 ? 49.675 34.597 18.781 1.00 24.34 ? 85 SER A OG 1 +ATOM 708 N N . LYS A 1 86 ? 47.077 34.197 20.744 1.00 24.63 ? 86 LYS A N 1 +ATOM 709 C CA . LYS A 1 86 ? 45.890 34.928 21.199 1.00 27.28 ? 86 LYS A CA 1 +ATOM 710 C C . LYS A 1 86 ? 45.325 34.442 22.547 1.00 30.02 ? 86 LYS A C 1 +ATOM 711 O O . LYS A 1 86 ? 44.497 35.132 23.149 1.00 30.11 ? 86 LYS A O 1 +ATOM 712 C CB . LYS A 1 86 ? 44.780 34.843 20.145 1.00 23.32 ? 86 LYS A CB 1 +ATOM 713 C CG . LYS A 1 86 ? 45.065 35.582 18.877 1.00 23.44 ? 86 LYS A CG 1 +ATOM 714 C CD . LYS A 1 86 ? 44.143 35.183 17.756 1.00 19.40 ? 86 LYS A CD 1 +ATOM 715 C CE . LYS A 1 86 ? 44.568 35.901 16.481 1.00 17.33 ? 86 LYS A CE 1 +ATOM 716 N NZ . LYS A 1 86 ? 43.760 35.534 15.284 1.00 13.01 ? 86 LYS A NZ 1 +ATOM 717 N N . ILE A 1 87 ? 45.668 33.196 22.905 1.00 32.43 ? 87 ILE A N 1 +ATOM 718 C CA . ILE A 1 87 ? 45.229 32.558 24.145 1.00 35.13 ? 87 ILE A CA 1 +ATOM 719 C C . ILE A 1 87 ? 46.220 32.826 25.287 1.00 37.87 ? 87 ILE A C 1 +ATOM 720 O O . ILE A 1 87 ? 47.202 32.120 25.471 1.00 37.88 ? 87 ILE A O 1 +ATOM 721 C CB . ILE A 1 87 ? 45.085 31.022 23.990 1.00 33.61 ? 87 ILE A CB 1 +ATOM 722 C CG1 . ILE A 1 87 ? 44.298 30.674 22.715 1.00 32.90 ? 87 ILE A CG1 1 +ATOM 723 C CG2 . ILE A 1 87 ? 44.392 30.485 25.220 1.00 35.43 ? 87 ILE A CG2 1 +ATOM 724 C CD1 . ILE A 1 87 ? 42.879 31.243 22.552 1.00 28.64 ? 87 ILE A CD1 1 +ATOM 725 N N . THR A 1 88 ? 45.774 33.691 26.173 1.00 40.55 ? 88 THR A N 1 +ATOM 726 C CA . THR A 1 88 ? 46.634 34.297 27.192 1.00 43.51 ? 88 THR A CA 1 +ATOM 727 C C . THR A 1 88 ? 46.236 33.935 28.623 1.00 44.69 ? 88 THR A C 1 +ATOM 728 O O . THR A 1 88 ? 45.339 34.952 28.687 1.00 48.49 ? 88 THR A O 1 +ATOM 729 C CB . THR A 1 88 ? 46.766 35.791 27.043 1.00 44.88 ? 88 THR A CB 1 +ATOM 730 O OG1 . THR A 1 88 ? 45.491 36.414 26.812 1.00 47.92 ? 88 THR A OG1 1 +ATOM 731 C CG2 . THR A 1 88 ? 47.648 36.078 25.820 1.00 44.25 ? 88 THR A CG2 1 +HETATM 732 C CHA . HEM B 2 . ? 32.380 19.123 37.379 1.00 10.13 ? 201 HEM A CHA 1 +HETATM 733 C CHB . HEM B 2 . ? 33.708 16.960 33.269 1.00 7.33 ? 201 HEM A CHB 1 +HETATM 734 C CHC . HEM B 2 . ? 34.470 21.338 31.300 1.00 9.31 ? 201 HEM A CHC 1 +HETATM 735 C CHD . HEM B 2 . ? 32.739 23.448 35.261 1.00 9.56 ? 201 HEM A CHD 1 +HETATM 736 C C1A . HEM B 2 . ? 32.795 18.159 36.469 1.00 7.95 ? 201 HEM A C1A 1 +HETATM 737 C C2A . HEM B 2 . ? 32.905 16.711 36.731 1.00 9.05 ? 201 HEM A C2A 1 +HETATM 738 C C3A . HEM B 2 . ? 33.206 16.081 35.551 1.00 8.72 ? 201 HEM A C3A 1 +HETATM 739 C C4A . HEM B 2 . ? 33.315 17.146 34.580 1.00 8.91 ? 201 HEM A C4A 1 +HETATM 740 C CMA . HEM B 2 . ? 33.395 14.585 35.304 1.00 8.45 ? 201 HEM A CMA 1 +HETATM 741 C CAA . HEM B 2 . ? 32.759 16.054 38.089 1.00 9.51 ? 201 HEM A CAA 1 +HETATM 742 C CBA . HEM B 2 . ? 33.914 16.416 39.010 1.00 11.00 ? 201 HEM A CBA 1 +HETATM 743 C CGA . HEM B 2 . ? 35.252 15.940 38.482 1.00 13.47 ? 201 HEM A CGA 1 +HETATM 744 O O1A . HEM B 2 . ? 35.351 14.767 38.077 1.00 15.66 ? 201 HEM A O1A 1 +HETATM 745 O O2A . HEM B 2 . ? 36.225 16.716 38.505 1.00 14.06 ? 201 HEM A O2A 1 +HETATM 746 C C1B . HEM B 2 . ? 34.006 17.975 32.363 1.00 8.39 ? 201 HEM A C1B 1 +HETATM 747 C C2B . HEM B 2 . ? 34.498 17.746 31.014 1.00 8.90 ? 201 HEM A C2B 1 +HETATM 748 C C3B . HEM B 2 . ? 34.774 18.992 30.486 1.00 11.70 ? 201 HEM A C3B 1 +HETATM 749 C C4B . HEM B 2 . ? 34.383 19.957 31.488 1.00 8.93 ? 201 HEM A C4B 1 +HETATM 750 C CMB . HEM B 2 . ? 34.761 16.378 30.384 1.00 8.29 ? 201 HEM A CMB 1 +HETATM 751 C CAB . HEM B 2 . ? 35.514 19.352 29.337 1.00 12.26 ? 201 HEM A CAB 1 +HETATM 752 C CBB . HEM B 2 . ? 35.427 18.885 28.045 1.00 18.02 ? 201 HEM A CBB 1 +HETATM 753 C C1C . HEM B 2 . ? 34.091 22.282 32.209 1.00 9.79 ? 201 HEM A C1C 1 +HETATM 754 C C2C . HEM B 2 . ? 34.179 23.736 31.953 1.00 11.61 ? 201 HEM A C2C 1 +HETATM 755 C C3C . HEM B 2 . ? 33.686 24.323 33.084 1.00 11.20 ? 201 HEM A C3C 1 +HETATM 756 C C4C . HEM B 2 . ? 33.277 23.246 33.996 1.00 10.98 ? 201 HEM A C4C 1 +HETATM 757 C CMC . HEM B 2 . ? 34.761 24.371 30.665 1.00 10.14 ? 201 HEM A CMC 1 +HETATM 758 C CAC . HEM B 2 . ? 33.567 25.693 33.357 1.00 12.71 ? 201 HEM A CAC 1 +HETATM 759 C CBC . HEM B 2 . ? 33.119 26.590 32.400 1.00 16.18 ? 201 HEM A CBC 1 +HETATM 760 C C1D . HEM B 2 . ? 32.484 22.481 36.204 1.00 10.65 ? 201 HEM A C1D 1 +HETATM 761 C C2D . HEM B 2 . ? 31.917 22.718 37.505 1.00 10.05 ? 201 HEM A C2D 1 +HETATM 762 C C3D . HEM B 2 . ? 31.775 21.506 38.069 1.00 13.86 ? 201 HEM A C3D 1 +HETATM 763 C C4D . HEM B 2 . ? 32.327 20.507 37.161 1.00 11.18 ? 201 HEM A C4D 1 +HETATM 764 C CMD . HEM B 2 . ? 31.590 24.059 38.146 1.00 14.15 ? 201 HEM A CMD 1 +HETATM 765 C CAD . HEM B 2 . ? 31.066 21.202 39.366 1.00 16.86 ? 201 HEM A CAD 1 +HETATM 766 C CBD . HEM B 2 . ? 32.043 21.230 40.516 1.00 20.88 ? 201 HEM A CBD 1 +HETATM 767 C CGD . HEM B 2 . ? 31.401 20.810 41.817 1.00 24.40 ? 201 HEM A CGD 1 +HETATM 768 O O1D . HEM B 2 . ? 32.009 19.980 42.524 1.00 26.02 ? 201 HEM A O1D 1 +HETATM 769 O O2D . HEM B 2 . ? 30.302 21.319 42.142 1.00 23.88 ? 201 HEM A O2D 1 +HETATM 770 N NA . HEM B 2 . ? 33.100 18.430 35.168 1.00 9.41 ? 201 HEM A NA 1 +HETATM 771 N NB . HEM B 2 . ? 33.922 19.349 32.647 1.00 9.09 ? 201 HEM A NB 1 +HETATM 772 N NC . HEM B 2 . ? 33.558 22.000 33.461 1.00 10.02 ? 201 HEM A NC 1 +HETATM 773 N ND . HEM B 2 . ? 32.722 21.118 35.992 1.00 10.86 ? 201 HEM A ND 1 +HETATM 774 FE FE . HEM B 2 . ? 33.319 20.214 34.313 1.00 10.83 ? 201 HEM A FE 1 +HETATM 775 O O . HOH C 3 . ? 23.137 9.901 31.305 1.00 9.62 ? 501 HOH A O 1 +HETATM 776 O O . HOH C 3 . ? 34.877 34.762 14.170 1.00 9.45 ? 502 HOH A O 1 +HETATM 777 O O . HOH C 3 . ? 44.083 26.994 25.098 1.00 12.48 ? 503 HOH A O 1 +HETATM 778 O O . HOH C 3 . ? 29.335 16.311 21.153 1.00 13.86 ? 504 HOH A O 1 +HETATM 779 O O . HOH C 3 . ? 34.761 36.258 11.891 1.00 15.83 ? 505 HOH A O 1 +HETATM 780 O O . HOH C 3 . ? 37.535 31.760 29.750 1.00 16.38 ? 506 HOH A O 1 +HETATM 781 O O . HOH C 3 . ? 36.633 33.604 21.408 1.00 17.56 ? 507 HOH A O 1 +HETATM 782 O O . HOH C 3 . ? 26.068 25.111 34.706 1.00 20.08 ? 508 HOH A O 1 +HETATM 783 O O . HOH C 3 . ? 35.352 19.633 39.270 1.00 19.84 ? 509 HOH A O 1 +HETATM 784 O O . HOH C 3 . ? 33.091 32.716 24.288 1.00 19.12 ? 510 HOH A O 1 +HETATM 785 O O . HOH C 3 . ? 22.939 10.193 34.061 1.00 19.64 ? 511 HOH A O 1 +HETATM 786 O O . HOH C 3 . ? 43.357 20.626 9.385 1.00 24.19 ? 512 HOH A O 1 +HETATM 787 O O . HOH C 3 . ? 24.446 18.967 32.600 1.00 21.16 ? 513 HOH A O 1 +HETATM 788 O O . HOH C 3 . ? 34.112 34.820 9.779 1.00 23.53 ? 514 HOH A O 1 +HETATM 789 O O . HOH C 3 . ? 42.286 13.493 39.905 1.00 20.71 ? 515 HOH A O 1 +HETATM 790 O O . HOH C 3 . ? 42.962 19.663 26.796 1.00 24.42 ? 516 HOH A O 1 +HETATM 791 O O . HOH C 3 . ? 23.853 17.330 25.628 1.00 22.06 ? 517 HOH A O 1 +HETATM 792 O O . HOH C 3 . ? 38.884 31.029 9.548 1.00 21.80 ? 518 HOH A O 1 +HETATM 793 O O . HOH C 3 . ? 35.038 34.519 23.388 1.00 22.22 ? 519 HOH A O 1 +HETATM 794 O O . HOH C 3 . ? 36.515 9.082 32.739 1.00 23.17 ? 520 HOH A O 1 +HETATM 795 O O . HOH C 3 . ? 23.514 14.132 26.108 1.00 23.34 ? 521 HOH A O 1 +HETATM 796 O O . HOH C 3 . ? 43.595 16.828 8.310 1.00 23.90 ? 522 HOH A O 1 +HETATM 797 O O . HOH C 3 . ? 27.090 30.994 14.493 1.00 24.06 ? 523 HOH A O 1 +HETATM 798 O O . HOH C 3 . ? 31.110 29.484 32.678 1.00 24.73 ? 524 HOH A O 1 +HETATM 799 O O . HOH C 3 . ? 43.367 25.552 10.153 1.00 27.22 ? 525 HOH A O 1 +HETATM 800 O O . HOH C 3 . ? 22.773 24.477 34.404 1.00 25.26 ? 526 HOH A O 1 +HETATM 801 O O . HOH C 3 . ? 43.423 16.256 15.464 1.00 24.94 ? 527 HOH A O 1 +HETATM 802 O O . HOH C 3 . ? 40.543 30.541 30.102 1.00 23.07 ? 528 HOH A O 1 +HETATM 803 O O . HOH C 3 . ? 50.447 32.099 17.528 1.00 25.17 ? 529 HOH A O 1 +HETATM 804 O O . HOH C 3 . ? 43.273 17.734 29.992 1.00 29.05 ? 530 HOH A O 1 +HETATM 805 O O . HOH C 3 . ? 35.576 27.897 36.790 1.00 24.68 ? 531 HOH A O 1 +HETATM 806 O O . HOH C 3 . ? 34.917 31.304 26.149 1.00 30.68 ? 532 HOH A O 1 +HETATM 807 O O . HOH C 3 . ? 50.729 18.601 11.910 1.00 25.82 ? 533 HOH A O 1 +HETATM 808 O O . HOH C 3 . ? 41.623 15.531 25.784 1.00 31.30 ? 534 HOH A O 1 +HETATM 809 O O . HOH C 3 . ? 26.165 27.234 16.281 1.00 30.72 ? 535 HOH A O 1 +HETATM 810 O O . HOH C 3 . ? 34.584 19.362 42.082 1.00 25.61 ? 536 HOH A O 1 +HETATM 811 O O . HOH C 3 . ? 36.195 30.126 9.220 1.00 35.18 ? 537 HOH A O 1 +HETATM 812 O O . HOH C 3 . ? 49.798 19.677 16.232 1.00 30.06 ? 538 HOH A O 1 +HETATM 813 O O . HOH C 3 . ? 44.323 29.832 28.840 1.00 31.06 ? 539 HOH A O 1 +HETATM 814 O O . HOH C 3 . ? 27.769 19.325 17.027 1.00 31.81 ? 540 HOH A O 1 +HETATM 815 O O . HOH C 3 . ? 38.894 32.941 23.160 1.00 33.68 ? 541 HOH A O 1 +HETATM 816 O O . HOH C 3 . ? 46.190 24.656 38.311 1.00 31.44 ? 542 HOH A O 1 +HETATM 817 O O . HOH C 3 . ? 29.671 20.573 15.187 1.00 35.06 ? 543 HOH A O 1 +HETATM 818 O O . HOH C 3 . ? 44.874 15.167 36.649 1.00 33.31 ? 544 HOH A O 1 +HETATM 819 O O . HOH C 3 . ? 31.826 18.139 15.209 1.00 34.90 ? 545 HOH A O 1 +HETATM 820 O O . HOH C 3 . ? 41.664 20.514 36.983 1.00 33.10 ? 546 HOH A O 1 +HETATM 821 O O . HOH C 3 . ? 24.831 29.981 15.719 1.00 38.44 ? 547 HOH A O 1 +HETATM 822 O O . HOH C 3 . ? 32.669 15.248 19.763 1.00 40.16 ? 548 HOH A O 1 +HETATM 823 O O . HOH C 3 . ? 25.897 26.985 23.494 1.00 35.48 ? 549 HOH A O 1 +HETATM 824 O O . HOH C 3 . ? 34.103 12.023 38.436 1.00 37.43 ? 550 HOH A O 1 +HETATM 825 O O . HOH C 3 . ? 44.317 22.930 8.433 1.00 36.98 ? 551 HOH A O 1 +HETATM 826 O O . HOH C 3 . ? 44.755 31.131 12.207 1.00 40.50 ? 552 HOH A O 1 +HETATM 827 O O . HOH C 3 . ? 34.661 13.674 18.798 1.00 38.81 ? 553 HOH A O 1 +HETATM 828 O O . HOH C 3 . ? 40.894 17.722 28.876 1.00 40.58 ? 554 HOH A O 1 +HETATM 829 O O . HOH C 3 . ? 28.893 31.877 24.158 1.00 41.63 ? 555 HOH A O 1 +HETATM 830 O O . HOH C 3 . ? 45.015 18.256 26.158 1.00 39.42 ? 556 HOH A O 1 +HETATM 831 O O . HOH C 3 . ? 30.322 34.167 25.544 1.00 32.48 ? 557 HOH A O 1 +HETATM 832 O O . HOH C 3 . ? 44.554 12.665 31.000 1.00 36.11 ? 558 HOH A O 1 +HETATM 833 O O . HOH C 3 . ? 42.585 32.410 37.914 1.00 42.31 ? 559 HOH A O 1 +HETATM 834 O O . HOH C 3 . ? 23.004 13.193 32.994 1.00 45.76 ? 560 HOH A O 1 +HETATM 835 O O . HOH C 3 . ? 32.798 29.489 35.101 1.00 45.87 ? 561 HOH A O 1 +HETATM 836 O O . HOH C 3 . ? 43.747 13.762 14.616 1.00 40.08 ? 562 HOH A O 1 +HETATM 837 O O . HOH C 3 . ? 36.972 33.322 25.924 1.00 41.35 ? 563 HOH A O 1 +HETATM 838 O O . HOH C 3 . ? 46.984 20.311 24.859 1.00 52.78 ? 564 HOH A O 1 +HETATM 839 O O . HOH C 3 . ? 32.309 35.323 24.795 1.00 43.19 ? 565 HOH A O 1 +HETATM 840 O O . HOH C 3 . ? 36.932 11.981 19.508 1.00 39.13 ? 566 HOH A O 1 +HETATM 841 O O . HOH C 3 . ? 27.735 24.417 39.142 1.00 46.06 ? 567 HOH A O 1 +HETATM 842 O O . HOH C 3 . ? 47.266 29.276 37.333 1.00 40.25 ? 568 HOH A O 1 +HETATM 843 O O . HOH C 3 . ? 19.554 17.885 31.143 1.00 47.68 ? 569 HOH A O 1 +HETATM 844 O O . HOH C 3 . ? 44.353 27.119 37.979 1.00 46.87 ? 570 HOH A O 1 +HETATM 845 O O . HOH C 3 . ? 20.913 20.399 31.008 1.00 43.12 ? 571 HOH A O 1 +HETATM 846 O O . HOH C 3 . ? 22.498 21.830 33.846 1.00 43.25 ? 572 HOH A O 1 +HETATM 847 O O . HOH C 3 . ? 38.428 31.031 36.182 1.00 50.05 ? 573 HOH A O 1 +HETATM 848 O O . HOH C 3 . ? 28.025 27.460 12.702 1.00 46.49 ? 574 HOH A O 1 +HETATM 849 O O . HOH C 3 . ? 36.155 13.455 11.208 1.00 51.73 ? 575 HOH A O 1 +HETATM 850 O O . HOH C 3 . ? 49.957 20.686 19.435 1.00 40.41 ? 576 HOH A O 1 +HETATM 851 O O . HOH C 3 . ? 21.745 18.137 33.535 1.00 48.35 ? 577 HOH A O 1 +HETATM 852 O O . HOH C 3 . ? 20.739 20.531 25.457 1.00 47.97 ? 578 HOH A O 1 +HETATM 853 O O . HOH C 3 . ? 25.162 20.571 39.171 1.00 40.87 ? 579 HOH A O 1 +HETATM 854 O O . HOH C 3 . ? 32.381 33.960 28.054 1.00 52.70 ? 580 HOH A O 1 +HETATM 855 O O . HOH C 3 . ? 41.063 33.945 24.273 1.00 50.02 ? 581 HOH A O 1 +HETATM 856 O O . HOH C 3 . ? 38.634 33.331 27.979 1.00 58.13 ? 582 HOH A O 1 +HETATM 857 O O . HOH C 3 . ? 30.032 13.887 20.178 1.00 47.35 ? 583 HOH A O 1 +HETATM 858 O O . HOH C 3 . ? 47.230 29.164 34.637 1.00 63.62 ? 584 HOH A O 1 +HETATM 859 O O . HOH C 3 . ? 45.251 33.685 12.669 1.00 59.26 ? 585 HOH A O 1 +HETATM 860 O O . HOH C 3 . ? 24.811 14.350 35.472 1.00 51.54 ? 586 HOH A O 1 +HETATM 861 O O . HOH C 3 . ? 28.630 16.236 18.216 1.00 45.12 ? 587 HOH A O 1 +HETATM 862 O O . HOH C 3 . ? 28.397 23.708 41.414 1.00 60.14 ? 588 HOH A O 1 +HETATM 863 O O . HOH C 3 . ? 22.919 20.041 22.902 1.00 46.58 ? 589 HOH A O 1 +HETATM 864 O O . HOH C 3 . ? 40.608 14.670 16.264 1.00 53.15 ? 590 HOH A O 1 +HETATM 865 O O . HOH C 3 . ? 48.915 21.358 25.978 1.00 45.35 ? 591 HOH A O 1 +HETATM 866 O O . HOH C 3 . ? 42.224 33.162 26.951 1.00 51.56 ? 592 HOH A O 1 +HETATM 867 O O . HOH C 3 . ? 38.830 10.465 17.912 1.00 53.78 ? 593 HOH A O 1 +HETATM 868 O O . HOH C 3 . ? 51.705 18.574 18.406 1.00 43.06 ? 594 HOH A O 1 +HETATM 869 O O . HOH C 3 . ? 31.165 11.869 38.200 1.00 51.58 ? 595 HOH A O 1 +HETATM 870 O O . HOH C 3 . ? 23.388 13.531 23.305 1.00 64.17 ? 596 HOH A O 1 +HETATM 871 O O . HOH C 3 . ? 45.184 14.159 21.889 1.00 54.81 ? 597 HOH A O 1 +HETATM 872 O O . HOH C 3 . ? 36.433 17.892 41.031 1.00 55.48 ? 598 HOH A O 1 +HETATM 873 O O . HOH C 3 . ? 44.040 14.365 25.329 1.00 49.36 ? 599 HOH A O 1 +HETATM 874 O O . HOH C 3 . ? 27.027 25.781 14.288 1.00 49.94 ? 600 HOH A O 1 +HETATM 875 O O . HOH C 3 . ? 49.658 34.907 16.279 1.00 52.83 ? 601 HOH A O 1 +HETATM 876 O O . HOH C 3 . ? 23.995 17.323 35.709 1.00 53.71 ? 602 HOH A O 1 +HETATM 877 O O . HOH C 3 . ? 35.260 16.089 42.717 1.00 55.77 ? 603 HOH A O 1 +HETATM 878 O O . HOH C 3 . ? 34.618 36.757 5.077 1.00 51.80 ? 604 HOH A O 1 +HETATM 879 O O . HOH C 3 . ? 44.471 28.917 35.861 1.00 61.09 ? 605 HOH A O 1 +HETATM 880 O O . HOH C 3 . ? 26.806 22.280 43.103 1.00 56.55 ? 606 HOH A O 1 +HETATM 881 O O . HOH C 3 . ? 30.500 26.257 10.333 1.00 57.12 ? 607 HOH A O 1 +HETATM 882 O O . HOH C 3 . ? 20.484 27.393 21.375 1.00 56.54 ? 608 HOH A O 1 +HETATM 883 O O . HOH C 3 . ? 23.248 12.078 36.684 1.00 62.86 ? 609 HOH A O 1 +HETATM 884 O O . HOH C 3 . ? 44.423 15.374 29.480 1.00 58.49 ? 610 HOH A O 1 +HETATM 885 O O . HOH C 3 . ? 44.426 37.489 12.916 1.00 63.68 ? 611 HOH A O 1 +HETATM 886 O O . HOH C 3 . ? 37.202 33.261 36.427 1.00 58.66 ? 612 HOH A O 1 +HETATM 887 O O . HOH C 3 . ? 37.095 36.480 6.641 1.00 62.67 ? 613 HOH A O 1 +HETATM 888 O O . HOH C 3 . ? 48.313 37.568 17.585 1.00 59.60 ? 614 HOH A O 1 +HETATM 889 O O . HOH C 3 . ? 35.296 33.337 32.764 1.00 57.54 ? 615 HOH A O 1 +HETATM 890 O O . HOH C 3 . ? 21.709 15.436 24.778 1.00 60.51 ? 616 HOH A O 1 +HETATM 891 O O . HOH C 3 . ? 36.216 7.060 34.635 1.00 54.99 ? 617 HOH A O 1 +# diff --git a/models/rf3/tests/data/1cyo_from_json.json b/models/rf3/tests/data/1cyo_from_json.json new file mode 100644 index 00000000..17a958cf --- /dev/null +++ b/models/rf3/tests/data/1cyo_from_json.json @@ -0,0 +1,11 @@ +[ + { + "name": "1cyo_from_json", + "components": [ + { + "seq": "SKAVKYYTLEEIQKHNNSKSTWLILHYKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFIIGELHPDDRSKITKPSES", + "chain_id": "A" + } + ] + } +] diff --git a/models/rf3/tests/data/1cyo_with_ligand.json b/models/rf3/tests/data/1cyo_with_ligand.json new file mode 100644 index 00000000..b78f6c96 --- /dev/null +++ b/models/rf3/tests/data/1cyo_with_ligand.json @@ -0,0 +1,14 @@ +[ + { + "name": "1cyo_with_ligand", + "components": [ + { + "seq": "SKAVKYYTLEEIQKHNNSKSTWLILHYKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFIIGELHPDDRSKITKPSES", + "chain_id": "A" + }, + { + "ccd_code": "HEM" + } + ] + } +] diff --git a/models/rf3/tests/data/integration_baselines/1cyo_from_json/1cyo_from_json_summary_confidences.json b/models/rf3/tests/data/integration_baselines/1cyo_from_json/1cyo_from_json_summary_confidences.json new file mode 100644 index 00000000..fa5060c7 --- /dev/null +++ b/models/rf3/tests/data/integration_baselines/1cyo_from_json/1cyo_from_json_summary_confidences.json @@ -0,0 +1,22 @@ +{ + "chain_ptm": [0.66], + "chain_pair_pae_min": [ + [null] + ], + "chain_pair_pde_min": [ + [null] + ], + "chain_pair_pae": [ + [null] + ], + "chain_pair_pde": [ + [null] + ], + "overall_plddt": 0.6552, + "overall_pde": 5.3038, + "overall_pae": 14.9829, + "ptm": 0.30801331996917725, + "iptm": 0.0, + "has_clash": false, + "ranking_score": 0.0616 +} \ No newline at end of file diff --git a/models/rf3/tests/data/integration_baselines/README.md b/models/rf3/tests/data/integration_baselines/README.md new file mode 100644 index 00000000..950604b7 --- /dev/null +++ b/models/rf3/tests/data/integration_baselines/README.md @@ -0,0 +1,48 @@ +# RF3 Integration Test — GPU Baselines + +This directory holds GPU-generated outputs used by `test_cpu_gpu_parity.py` +to verify that CPU inference produces metrics within tolerance of GPU inference. + +## What lives here + +Each subdirectory corresponds to one test input and contains the +`summary_confidences.json` (and optionally `model.cif`) from a GPU run. + +``` +integration_baselines/ + 1cyo_from_json/ + 1cyo_from_json_summary_confidences.json +``` + +## Known limitations + +See the module docstring in `models/rf3/tests/integration/test_cpu_gpu_parity.py` +for a full list of known limitations, including: + +- Baselines go stale silently if the inference engine output changes. +- The committed protein-only baseline contains the known `iptm=0.0` bug for + single-chain inputs; regenerate it once that bug is fixed. +- Ligand inputs have no committed baseline yet. + +## Generating a baseline + +Run on a machine with a GPU using the same speed flags as the integration +tests (so the comparison is apples-to-apples): + +```bash +cd /path/to/foundry + +rf3 fold \ + inputs='models/rf3/tests/data/1cyo_from_json.json' \ + ckpt_path='' \ + n_recycles=1 num_steps=20 diffusion_batch_size=1 seed=1 \ + out_dir='models/rf3/tests/data/integration_baselines' +``` + +`rf3 fold` automatically creates a `1cyo_from_json/` subdirectory inside `out_dir`, so +the output lands at `integration_baselines/1cyo_from_json/1cyo_from_json_summary_confidences.json` +— exactly where the parity test looks for it. + +Commit at minimum the `summary_confidences.json` from the output. +Once committed, `test_cpu_gpu_parity.py::test_confidence_metrics_match_gpu_baseline` +will run automatically in the integration CI job. diff --git a/models/rf3/tests/integration/conftest.py b/models/rf3/tests/integration/conftest.py new file mode 100644 index 00000000..ba74319e --- /dev/null +++ b/models/rf3/tests/integration/conftest.py @@ -0,0 +1,259 @@ +"""Shared fixtures for RF3 end-to-end integration tests. + +These tests invoke the real ``rf3 fold`` CLI against a downloaded model +checkpoint and are excluded from the default ``pytest`` run (``testpaths`` +only covers ``tests/``). Run them explicitly with:: + + pytest models/rf3/tests/integration/ -m integration + +The RF3 checkpoint must be available. Set the ``RF3_CKPT_PATH`` environment +variable to its absolute path, or place it at the default location:: + + ~/.foundry/checkpoints/rf3_foundry_01_24_latest_remapped.ckpt + +Download with:: + + wget -P ~/.foundry/checkpoints \\ + http://files.ipd.uw.edu/pub/rf3/rf3_foundry_01_24_latest_remapped.ckpt + +All ``rf3 fold`` calls in these tests use reduced parameters to keep the total +wall-clock time under 15 minutes on a GitHub Actions CPU runner:: + + n_recycles=1 (default 10) + num_steps=20 (default 50) + diffusion_batch_size=1 (default 5) + seed=1 + +Session-scoped fixtures amortise model-loading cost: each distinct flag +combination gets exactly one ``rf3 fold`` subprocess call, and multiple test +functions share that result. +""" + +import json +import os +import subprocess +import sys +from pathlib import Path + +import pytest + +# --------------------------------------------------------------------------- +# Paths & constants +# --------------------------------------------------------------------------- + +DATA_DIR = Path(__file__).parent.parent / "data" +GPU_BASELINE_DIR = DATA_DIR / "integration_baselines" + +# Resolve the rf3 executable from the same venv that is running pytest so the +# subprocess inherits the correct installation without relying on PATH. +_RF3_BIN = Path(sys.executable).parent / "rf3" + +_env_ckpt = os.environ.get("RF3_CKPT_PATH") +CKPT_PATH = ( + Path(_env_ckpt) + if _env_ckpt + else Path.home() + / ".foundry" + / "checkpoints" + / "rf3_foundry_01_24_latest_remapped.ckpt" +) + +# Reduce compute so the full suite finishes within the CI time budget. +# early_stopping_plddt_threshold=0.0 disables the default threshold (0.5) so +# that no fixture unexpectedly early-stops on a future low-pLDDT test input. +SPEED_FLAGS = [ + "n_recycles=1", + "num_steps=20", + "diffusion_batch_size=1", + "seed=1", + "early_stopping_plddt_threshold=0.0", +] + +# Per-fold subprocess timeout (seconds). Set high enough to cover the +# worst-case fixture (basic_folds_dir batches three inputs in one call). +# Individual hangs are still caught; CI runners finish well within this limit. +_FOLD_TIMEOUT = 1800 + + +# --------------------------------------------------------------------------- +# Helpers (importable by test modules via `from conftest import ...`) +# --------------------------------------------------------------------------- + + +def run_rf3_fold(inputs, out_dir, extra_flags=None): + """Invoke ``rf3 fold`` via subprocess and return the output directory. + + Parameters + ---------- + inputs: + A single ``Path``/``str`` or a list of paths. Lists are formatted + with Hydra list syntax automatically. + out_dir: + Destination passed to ``out_dir=``. + extra_flags: + Additional Hydra overrides appended after the speed flags. + + Returns + ------- + tuple[Path, str] + ``(out_dir, stderr)`` — the output directory and the captured stderr text. + + Raises + ------ + RuntimeError + When ``rf3 fold`` exits with a non-zero return code. + subprocess.TimeoutExpired + When the call exceeds ``_FOLD_TIMEOUT`` seconds. + """ + if isinstance(inputs, (str, Path)): + inputs_arg = f"inputs={inputs}" + else: + joined = ", ".join(str(p) for p in inputs) + inputs_arg = f"inputs=[{joined}]" + + cmd = ( + [str(_RF3_BIN), "fold"] + + SPEED_FLAGS + + [f"ckpt_path={CKPT_PATH}", inputs_arg, f"out_dir={out_dir}"] + + (extra_flags or []) + ) + result = subprocess.run(cmd, capture_output=True, text=True, timeout=_FOLD_TIMEOUT) + if result.returncode != 0: + raise RuntimeError( + f"rf3 fold failed (exit {result.returncode}):\n" + f"STDOUT:\n{result.stdout}\n" + f"STDERR:\n{result.stderr}" + ) + return Path(out_dir), result.stderr + + +def load_summary(out_dir, name): + """Return the parsed ``summary_confidences.json`` for *name*.""" + path = out_dir / name / f"{name}_summary_confidences.json" + return json.loads(path.read_text()) + + +def assert_standard_outputs(out_dir, name): + """Assert that all four standard output files exist for *name*.""" + base = out_dir / name + assert base.is_dir(), f"output directory missing: {base}" + for filename in [ + f"{name}_model.cif", + f"{name}_summary_confidences.json", + f"{name}_confidences.json", + f"{name}_ranking_scores.csv", + ]: + assert (base / filename).exists(), f"missing output file: {base / filename}" + + +# --------------------------------------------------------------------------- +# Session-scoped fixtures +# --------------------------------------------------------------------------- + + +@pytest.fixture(scope="session") +def require_ckpt(): + """Skip the whole integration session when the checkpoint is absent.""" + if not CKPT_PATH.exists(): + pytest.skip( + f"RF3 checkpoint not found at {CKPT_PATH}. " + "Set RF3_CKPT_PATH or see the module docstring for download instructions." + ) + + +@pytest.fixture(scope="session") +def basic_folds_dir(require_ckpt, tmp_path_factory): + """Single ``rf3 fold`` call covering all three basic input modes. + + Batching the three inputs amortises the model-loading overhead:: + + 1cyo_from_json.json — protein-only JSON + 1cyo_with_ligand.json — protein + HEM via CCD code + 1cyo.cif — CIF file containing protein + HEM + """ + out_dir = tmp_path_factory.mktemp("rf3_basic") + out_dir, _ = run_rf3_fold( + inputs=[ + DATA_DIR / "1cyo_from_json.json", + DATA_DIR / "1cyo_with_ligand.json", + DATA_DIR / "1cyo.cif", + ], + out_dir=out_dir, + ) + return out_dir + + +@pytest.fixture(scope="session") +def annotate_b_factor_dir(require_ckpt, tmp_path_factory): + out_dir = tmp_path_factory.mktemp("rf3_annotate_b") + out_dir, _ = run_rf3_fold( + DATA_DIR / "1cyo_from_json.json", + out_dir, + extra_flags=["annotate_b_factor_with_plddt=true"], + ) + return out_dir + + +@pytest.fixture(scope="session") +def early_stopping_dir(require_ckpt, tmp_path_factory): + """Fold with threshold=1.0, which pLDDT can never reach → always exits early.""" + out_dir = tmp_path_factory.mktemp("rf3_early_stop") + out_dir, stderr = run_rf3_fold( + DATA_DIR / "1cyo_from_json.json", + out_dir, + extra_flags=["early_stopping_plddt_threshold=1.0"], + ) + return out_dir, stderr + + +@pytest.fixture(scope="session") +def seed_dirs(require_ckpt, tmp_path_factory): + """Two identical runs with the same seed for reproducibility checks.""" + dirs = [] + for _ in range(2): + d = tmp_path_factory.mktemp("rf3_seed") + d, _ = run_rf3_fold(DATA_DIR / "1cyo_from_json.json", d) + dirs.append(d) + return dirs[0], dirs[1] + + +@pytest.fixture(scope="session") +def template_selection_dir(require_ckpt, tmp_path_factory): + out_dir = tmp_path_factory.mktemp("rf3_template") + out_dir, _ = run_rf3_fold( + DATA_DIR / "1cyo.cif", + out_dir, + extra_flags=["template_selection=[A]"], + ) + return out_dir + + +@pytest.fixture(scope="session") +def ground_truth_conformer_dir(require_ckpt, tmp_path_factory): + """1cyo chain B is HEM — use it as the ground-truth conformer.""" + out_dir = tmp_path_factory.mktemp("rf3_gt_conformer") + out_dir, _ = run_rf3_fold( + DATA_DIR / "1cyo.cif", + out_dir, + extra_flags=["ground_truth_conformer_selection=[B]"], + ) + return out_dir + + +@pytest.fixture(scope="session") +def skip_existing_dirs(require_ckpt, tmp_path_factory): + """Run fold twice into the same out_dir; second run uses skip_existing=true.""" + out_dir = tmp_path_factory.mktemp("rf3_skip_existing") + run_rf3_fold(DATA_DIR / "1cyo_from_json.json", out_dir) + + model_cif = out_dir / "1cyo_from_json" / "1cyo_from_json_model.cif" + mtime_after_first = model_cif.stat().st_mtime if model_cif.exists() else None + + run_rf3_fold( + DATA_DIR / "1cyo_from_json.json", + out_dir, + extra_flags=["skip_existing=true"], + ) + mtime_after_second = model_cif.stat().st_mtime if model_cif.exists() else None + + return out_dir, mtime_after_first, mtime_after_second diff --git a/models/rf3/tests/integration/test_basic_fold.py b/models/rf3/tests/integration/test_basic_fold.py new file mode 100644 index 00000000..c08091d5 --- /dev/null +++ b/models/rf3/tests/integration/test_basic_fold.py @@ -0,0 +1,54 @@ +"""Integration tests for the three fundamental ``rf3 fold`` input modes. + +All tests share the ``basic_folds_dir`` session fixture, which runs a single +``rf3 fold`` call with all three inputs batched together — amortising the +model-loading cost. + +Input files used (all in ``models/rf3/tests/data/``): + + 1cyo_from_json.json Protein-only JSON → output name ``1cyo_from_json`` + 1cyo_with_ligand.json Protein + HEM JSON → output name ``1cyo_with_ligand`` + 1cyo.cif CIF with protein + HEM → output name ``1cyo`` + +1CYO is Cytochrome B5 (91-residue protein) with a heme (HEM) ligand. +No MSA is provided; the protein is short enough to fold without one. +""" + +import pytest +from conftest import assert_standard_outputs, load_summary + + +@pytest.mark.integration +def test_fold_from_json_protein_only(basic_folds_dir): + """Protein-only JSON input produces all expected output files.""" + assert_standard_outputs(basic_folds_dir, "1cyo_from_json") + + summary = load_summary(basic_folds_dir, "1cyo_from_json") + assert 0 < summary["overall_plddt"] < 1 + assert not summary["has_clash"] + + +@pytest.mark.integration +def test_fold_from_json_with_ligand(basic_folds_dir): + """JSON input with a CCD-code ligand produces a structure containing HEM.""" + assert_standard_outputs(basic_folds_dir, "1cyo_with_ligand") + + summary = load_summary(basic_folds_dir, "1cyo_with_ligand") + assert 0 < summary["overall_plddt"] < 1 + assert not summary["has_clash"] + + model_cif = basic_folds_dir / "1cyo_with_ligand" / "1cyo_with_ligand_model.cif" + assert "HEM" in model_cif.read_text(), "HEM ligand missing from predicted structure" + + +@pytest.mark.integration +def test_fold_from_cif_with_ligand(basic_folds_dir): + """CIF file input (containing protein + HEM) produces a structure with both.""" + assert_standard_outputs(basic_folds_dir, "1cyo") + + summary = load_summary(basic_folds_dir, "1cyo") + assert 0 < summary["overall_plddt"] < 1 + assert not summary["has_clash"] + + model_cif = basic_folds_dir / "1cyo" / "1cyo_model.cif" + assert "HEM" in model_cif.read_text(), "HEM ligand missing from predicted structure" diff --git a/models/rf3/tests/integration/test_cpu_gpu_parity.py b/models/rf3/tests/integration/test_cpu_gpu_parity.py new file mode 100644 index 00000000..ee9b24a8 --- /dev/null +++ b/models/rf3/tests/integration/test_cpu_gpu_parity.py @@ -0,0 +1,96 @@ +"""CPU vs GPU parity tests for RF3 inference. + +These tests compare scalar confidence metrics from a CPU run against a +committed GPU baseline to confirm that running on CPU does not degrade +prediction quality — only speed. + +Metrics compared (all scalars from ``summary_confidences.json``): + + overall_plddt per-atom confidence averaged over all atoms + ptm predicted TM-score + iptm interface predicted TM-score + ranking_score weighted combination used for ranking + +Tolerance: ±0.05 per metric. Raw coordinates and PAE matrices are NOT +compared — floating-point non-determinism between CPU and GPU makes +exact agreement impossible. + +Known limitations +----------------- +1. **Stale baselines.** The GPU baseline is a committed JSON file generated + once. If the inference code changes (even as a bug fix), the test may + pass against an outdated baseline or begin failing spuriously. Regenerate + and commit a fresh baseline whenever the inference engine output changes. + See ``integration_baselines/README.md`` for the regeneration command. + +2. **``iptm=0.0`` bug for single-chain inputs.** ``ComputeIPTM`` returns + ``0.0`` instead of ``None`` when there are no interfaces, causing + ``compute_ranking_score`` to weight iptm in when it should not. Both the + CPU run and the committed GPU baseline contain this wrong value, so the + parity check passes — but it is validating a shared bug, not correct + behaviour. Once the bug is fixed the baseline must be regenerated. + +3. **Narrow input coverage.** Only the protein-only input (``1cyo_from_json``) + has a committed GPU baseline. Ligand inputs (``1cyo_with_ligand``, + ``1cyo.cif``) exercise different code paths but are only range-checked by + other tests. Add baselines for those inputs to extend parity coverage. + +4. **Low-quality speed-flag outputs.** The baseline was generated with + ``n_recycles=1 num_steps=20`` — the same flags used to keep CI fast. + These produce valid but low-quality predictions, so the ±0.05 tolerance + is relative to an already-noisy reference point. + +Generating the GPU baseline +--------------------------- +Run on a machine with a GPU, then commit the output:: + + rf3 fold \\ + inputs='models/rf3/tests/data/1cyo_from_json.json' \\ + ckpt_path='' \\ + n_recycles=1 num_steps=20 diffusion_batch_size=1 seed=1 \\ + out_dir='models/rf3/tests/data/integration_baselines' + +Commit the ``summary_confidences.json`` (and optionally the model CIF) from +that directory. Once committed, this test will run automatically. +""" + +import json + +import pytest +from conftest import GPU_BASELINE_DIR, load_summary + +_BASELINE_DIR = GPU_BASELINE_DIR / "1cyo_from_json" +_BASELINE_SUMMARY = _BASELINE_DIR / "1cyo_from_json_summary_confidences.json" + +_TOLERANCE = 0.05 +_METRICS = ("overall_plddt", "ptm", "iptm", "ranking_score") + + +@pytest.mark.integration +@pytest.mark.skipif( + not _BASELINE_SUMMARY.exists(), + reason=( + "GPU baseline missing at integration_baselines/1cyo_from_json/. " + "See module docstring to regenerate." + ), +) +def test_confidence_metrics_match_gpu_baseline(basic_folds_dir): + """CPU scalar metrics agree with the GPU baseline within ±0.05.""" + cpu_summary = load_summary(basic_folds_dir, "1cyo_from_json") + gpu_summary = json.loads(_BASELINE_SUMMARY.read_text()) + + mismatches = [] + for key in _METRICS: + cpu_val = cpu_summary.get(key) + gpu_val = gpu_summary.get(key) + assert cpu_val is not None, f"CPU summary missing expected metric: {key!r}" + assert gpu_val is not None, f"GPU baseline missing expected metric: {key!r}" + diff = abs(cpu_val - gpu_val) + if diff > _TOLERANCE: + mismatches.append( + f" {key}: CPU={cpu_val:.4f}, GPU={gpu_val:.4f}, diff={diff:.4f}" + ) + + assert not mismatches, ( + f"CPU/GPU metric divergence exceeds ±{_TOLERANCE}:\n" + "\n".join(mismatches) + ) diff --git a/models/rf3/tests/integration/test_options.py b/models/rf3/tests/integration/test_options.py new file mode 100644 index 00000000..126ae35e --- /dev/null +++ b/models/rf3/tests/integration/test_options.py @@ -0,0 +1,152 @@ +"""Integration tests for individual ``rf3 fold`` CLI options. + +Each test verifies that a specific flag produces the expected behaviour. +All runs use the speed flags defined in conftest (n_recycles=1, num_steps=20, +diffusion_batch_size=1, seed=1) to stay within the 15-minute CI budget. + +Session-scoped fixtures run each flag scenario exactly once; test functions +only inspect the resulting files and metrics. +""" + +import pytest +from conftest import assert_standard_outputs, load_summary + + +@pytest.mark.integration +def test_skip_existing_does_not_overwrite(skip_existing_dirs): + """Second fold with skip_existing=true leaves existing outputs untouched.""" + _, mtime_after_first, mtime_after_second = skip_existing_dirs + assert mtime_after_first is not None, "first fold produced no model.cif" + assert mtime_after_second is not None + assert mtime_after_first == mtime_after_second, ( + "skip_existing=true should not overwrite the existing model.cif " + f"(mtime changed from {mtime_after_first} to {mtime_after_second})" + ) + + +@pytest.mark.integration +def test_early_stopping_suppresses_model_output(early_stopping_dir): + """early_stopping_plddt_threshold=1.0 always triggers early exit. + + pLDDT can never reach 1.0, so the model exits after the first recycle + without writing a structure file. The ranking CSV is still produced and + records the early-stop event. + """ + out_dir, _stderr = early_stopping_dir + result_dir = out_dir / "1cyo_from_json" + assert result_dir.is_dir(), "output directory should still be created on early stop" + assert not ( + result_dir / "1cyo_from_json_model.cif" + ).exists(), "early stopping should suppress model output" + scores_text = (result_dir / "1cyo_from_json_ranking_scores.csv").read_text() + assert ( + "early_stopped" in scores_text.lower() + ), "ranking_scores.csv should record the early_stopped field" + + +@pytest.mark.integration +def test_annotate_b_factor_with_plddt(annotate_b_factor_dir): + """annotate_b_factor_with_plddt=true writes pLDDT into the B-factor column. + + pLDDT values should be in (0, 1) rather than the large values (> 1) + typical of crystallographic B-factors. + """ + result_dir = annotate_b_factor_dir / "1cyo_from_json" + assert result_dir.is_dir() + + cif_files = list(result_dir.rglob("*.cif")) + assert len(cif_files) > 0, "expected at least one CIF output" + + # Spot-check B-factor values in the first CIF found: all should be in + # (0, 1) since they store raw pLDDT, not Ų B-factors. + sample_cif = cif_files[0] + content = sample_cif.read_text() + b_factor_values = _parse_b_factors_from_cif(content) + assert len(b_factor_values) > 0, "no B-factor values found in CIF" + assert all(0.0 < v < 1.0 for v in b_factor_values), ( + f"B-factors should be pLDDT values in [0, 1]; got range " + f"[{min(b_factor_values):.3f}, {max(b_factor_values):.3f}]" + ) + + +@pytest.mark.integration +def test_seed_reproducibility(seed_dirs): + """Two runs with identical flags (including seed=1) produce identical scores.""" + dir_a, dir_b = seed_dirs + summary_a = load_summary(dir_a, "1cyo_from_json") + summary_b = load_summary(dir_b, "1cyo_from_json") + + for key in ("ranking_score", "overall_plddt", "ptm"): + val_a = summary_a.get(key) + val_b = summary_b.get(key) + assert ( + val_a == val_b + ), f"seed=1 produced different {key}: run_a={val_a}, run_b={val_b}" + + +@pytest.mark.integration +def test_template_selection(template_selection_dir): + """template_selection=[A] completes without error and produces valid output.""" + assert_standard_outputs(template_selection_dir, "1cyo") + summary = load_summary(template_selection_dir, "1cyo") + assert 0 < summary["overall_plddt"] < 1 + + +@pytest.mark.integration +def test_ground_truth_conformer_selection(ground_truth_conformer_dir): + """ground_truth_conformer_selection=[B] keeps HEM in the predicted structure.""" + assert_standard_outputs(ground_truth_conformer_dir, "1cyo") + model_cif = ground_truth_conformer_dir / "1cyo" / "1cyo_model.cif" + assert ( + "HEM" in model_cif.read_text() + ), "HEM should remain in the output when used as a ground-truth conformer" + + +# --------------------------------------------------------------------------- +# Private helpers +# --------------------------------------------------------------------------- + + +def _parse_b_factors_from_cif(content): + """Extract numeric B-factor values from mmCIF ATOM/HETATM records. + + Reads the column index of ``_atom_site.B_iso_or_equiv`` from the loop + header, then extracts that column from each data row. + """ + lines = content.splitlines() + in_atom_loop = False + col_names = [] + b_col = None + values = [] + + for line in lines: + stripped = line.strip() + + if stripped == "loop_": + in_atom_loop = False + col_names = [] + b_col = None + continue + + if stripped.startswith("_atom_site."): + col_names.append(stripped) + if stripped == "_atom_site.B_iso_or_equiv": + b_col = len(col_names) - 1 + in_atom_loop = True + continue + + if ( + in_atom_loop + and b_col is not None + and stripped + and not stripped.startswith("_") + and stripped != "#" + ): + parts = stripped.split() + if len(parts) > b_col: + try: + values.append(float(parts[b_col])) + except ValueError: + pass + + return values diff --git a/pyproject.toml b/pyproject.toml index 07b0ef34..6d710c0b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -252,6 +252,10 @@ ignore_errors = true [tool.pytest.ini_options] testpaths = ["tests"] addopts = "-ra --strict-markers --strict-config" +markers = [ + "gpu: requires CUDA or MPS GPU — skipped in CPU CI", + "integration: end-to-end CLI tests that require a downloaded model checkpoint", +] [tool.coverage.run] source = ["src/foundry", "src/foundry_cli"]