# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb32197 # _entry.id spkb32197 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n ALA 2 1 n SER 3 1 n PHE 4 1 n LYS 5 1 n LEU 6 1 n TRP 7 1 n VAL 8 1 n CYS 9 1 n LEU 10 1 n ILE 11 1 n LEU 12 1 n LEU 13 1 n LEU 14 1 n LEU 15 1 n GLU 16 1 n PHE 17 1 n SER 18 1 n VAL 19 1 n HIS 20 1 n GLN 21 1 n CYS 22 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-13 04:39:06)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 90.58 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 80.87 1 1 A ALA 2 2 90.88 1 2 A SER 3 2 91.30 1 3 A PHE 4 2 91.67 1 4 A LYS 5 2 86.92 1 5 A LEU 6 2 91.85 1 6 A TRP 7 2 88.98 1 7 A VAL 8 2 95.21 1 8 A CYS 9 2 94.93 1 9 A LEU 10 2 92.21 1 10 A ILE 11 2 95.78 1 11 A LEU 12 2 94.66 1 12 A LEU 13 2 94.17 1 13 A LEU 14 2 95.11 1 14 A LEU 15 2 94.63 1 15 A GLU 16 2 87.52 1 16 A PHE 17 2 91.89 1 17 A SER 18 2 93.56 1 18 A VAL 19 2 92.54 1 19 A HIS 20 2 84.43 1 20 A GLN 21 2 86.47 1 21 A CYS 22 2 82.15 1 22 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n ALA . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n TRP . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n GLU . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n SER . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n HIS . 20 A 20 A 21 1 n GLN . 21 A 21 A 22 1 n CYS . 22 A 22 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # 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.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? -17.829 -1.908 -0.283 1.00 85.88 1 A 1 ATOM 2 C CA . MET A 1 1 ? -16.551 -1.176 -0.222 1.00 88.83 1 A 1 ATOM 3 C C . MET A 1 1 ? -15.364 -2.060 0.191 1.00 89.82 1 A 1 ATOM 4 O O . MET A 1 1 ? -14.323 -1.536 0.568 1.00 87.11 1 A 1 ATOM 5 C CB . MET A 1 1 ? -16.672 0.007 0.745 1.00 83.82 1 A 1 ATOM 6 C CG . MET A 1 1 ? -17.562 1.120 0.209 1.00 76.71 1 A 1 ATOM 7 S SD . MET A 1 1 ? -17.727 2.460 1.395 1.00 71.29 1 A 1 ATOM 8 C CE . MET A 1 1 ? -18.593 3.662 0.400 1.00 63.53 1 A 1 ATOM 9 N N . ALA A 1 2 ? -15.528 -3.369 0.146 1.00 89.62 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -14.483 -4.295 0.608 1.00 91.88 2 A 1 ATOM 11 C C . ALA A 1 2 ? -13.211 -4.222 -0.247 1.00 92.99 2 A 1 ATOM 12 O O . ALA A 1 2 ? -12.101 -4.192 0.287 1.00 90.52 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -15.049 -5.714 0.626 1.00 89.37 2 A 1 ATOM 14 N N . SER A 1 3 ? -13.376 -4.156 -1.574 1.00 92.62 3 A 1 ATOM 15 C CA . SER A 1 3 ? -12.239 -4.088 -2.499 1.00 93.94 3 A 1 ATOM 16 C C . SER A 1 3 ? -11.423 -2.809 -2.296 1.00 94.52 3 A 1 ATOM 17 O O . SER A 1 3 ? -10.193 -2.845 -2.256 1.00 93.70 3 A 1 ATOM 18 C CB . SER A 1 3 ? -12.745 -4.192 -3.936 1.00 90.90 3 A 1 ATOM 19 O OG . SER A 1 3 ? -11.657 -4.308 -4.824 1.00 82.09 3 A 1 ATOM 20 N N . PHE A 1 4 ? -12.102 -1.681 -2.116 1.00 93.60 4 A 1 ATOM 21 C CA . PHE A 1 4 ? -11.449 -0.394 -1.883 1.00 95.37 4 A 1 ATOM 22 C C . PHE A 1 4 ? -10.590 -0.423 -0.614 1.00 96.12 4 A 1 ATOM 23 O O . PHE A 1 4 ? -9.472 0.091 -0.607 1.00 95.36 4 A 1 ATOM 24 C CB . PHE A 1 4 ? -12.518 0.697 -1.798 1.00 94.63 4 A 1 ATOM 25 C CG . PHE A 1 4 ? -11.941 2.058 -1.498 1.00 92.95 4 A 1 ATOM 26 C CD1 . PHE A 1 4 ? -11.274 2.777 -2.487 1.00 89.76 4 A 1 ATOM 27 C CD2 . PHE A 1 4 ? -12.063 2.605 -0.225 1.00 89.08 4 A 1 ATOM 28 C CE1 . PHE A 1 4 ? -10.735 4.031 -2.209 1.00 86.98 4 A 1 ATOM 29 C CE2 . PHE A 1 4 ? -11.521 3.862 0.060 1.00 86.94 4 A 1 ATOM 30 C CZ . PHE A 1 4 ? -10.859 4.571 -0.935 1.00 87.57 4 A 1 ATOM 31 N N . LYS A 1 5 ? -11.100 -1.045 0.450 1.00 93.58 5 A 1 ATOM 32 C CA . LYS A 1 5 ? -10.364 -1.174 1.713 1.00 94.52 5 A 1 ATOM 33 C C . LYS A 1 5 ? -9.069 -1.963 1.524 1.00 94.91 5 A 1 ATOM 34 O O . LYS A 1 5 ? -8.037 -1.584 2.075 1.00 95.15 5 A 1 ATOM 35 C CB . LYS A 1 5 ? -11.251 -1.843 2.774 1.00 94.31 5 A 1 ATOM 36 C CG . LYS A 1 5 ? -12.216 -0.872 3.449 1.00 86.43 5 A 1 ATOM 37 C CD . LYS A 1 5 ? -11.498 -0.009 4.479 1.00 81.42 5 A 1 ATOM 38 C CE . LYS A 1 5 ? -12.478 0.768 5.350 1.00 75.22 5 A 1 ATOM 39 N NZ . LYS A 1 5 ? -11.787 1.474 6.454 1.00 66.73 5 A 1 ATOM 40 N N . LEU A 1 6 ? -9.113 -3.031 0.734 1.00 94.99 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -7.929 -3.839 0.443 1.00 95.62 6 A 1 ATOM 42 C C . LEU A 1 6 ? -6.860 -3.015 -0.277 1.00 96.20 6 A 1 ATOM 43 O O . LEU A 1 6 ? -5.683 -3.085 0.082 1.00 95.85 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -8.327 -5.058 -0.397 1.00 95.55 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -8.891 -6.209 0.435 1.00 87.84 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -9.680 -7.168 -0.446 1.00 83.24 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -7.761 -6.972 1.124 1.00 85.53 6 A 1 ATOM 48 N N . TRP A 1 7 ? -7.263 -2.215 -1.266 1.00 95.64 7 A 1 ATOM 49 C CA . TRP A 1 7 ? -6.339 -1.352 -1.995 1.00 96.07 7 A 1 ATOM 50 C C . TRP A 1 7 ? -5.702 -0.305 -1.081 1.00 96.59 7 A 1 ATOM 51 O O . TRP A 1 7 ? -4.482 -0.109 -1.117 1.00 95.55 7 A 1 ATOM 52 C CB . TRP A 1 7 ? -7.071 -0.683 -3.158 1.00 95.50 7 A 1 ATOM 53 C CG . TRP A 1 7 ? -7.181 -1.562 -4.366 1.00 92.14 7 A 1 ATOM 54 C CD1 . TRP A 1 7 ? -8.235 -2.326 -4.713 1.00 86.53 7 A 1 ATOM 55 C CD2 . TRP A 1 7 ? -6.177 -1.762 -5.389 1.00 89.36 7 A 1 ATOM 56 N NE1 . TRP A 1 7 ? -7.952 -2.999 -5.889 1.00 83.41 7 A 1 ATOM 57 C CE2 . TRP A 1 7 ? -6.702 -2.670 -6.328 1.00 88.12 7 A 1 ATOM 58 C CE3 . TRP A 1 7 ? -4.894 -1.244 -5.596 1.00 83.00 7 A 1 ATOM 59 C CZ2 . TRP A 1 7 ? -5.966 -3.071 -7.456 1.00 84.33 7 A 1 ATOM 60 C CZ3 . TRP A 1 7 ? -4.165 -1.645 -6.725 1.00 79.73 7 A 1 ATOM 61 C CH2 . TRP A 1 7 ? -4.706 -2.550 -7.640 1.00 79.71 7 A 1 ATOM 62 N N . VAL A 1 8 ? -6.512 0.338 -0.244 1.00 96.39 8 A 1 ATOM 63 C CA . VAL A 1 8 ? -6.018 1.347 0.699 1.00 96.61 8 A 1 ATOM 64 C C . VAL A 1 8 ? -5.046 0.719 1.701 1.00 96.96 8 A 1 ATOM 65 O O . VAL A 1 8 ? -3.986 1.288 1.975 1.00 96.45 8 A 1 ATOM 66 C CB . VAL A 1 8 ? -7.187 2.045 1.423 1.00 96.07 8 A 1 ATOM 67 C CG1 . VAL A 1 8 ? -6.694 2.970 2.532 1.00 91.99 8 A 1 ATOM 68 C CG2 . VAL A 1 8 ? -8.002 2.867 0.434 1.00 92.01 8 A 1 ATOM 69 N N . CYS A 1 9 ? -5.378 -0.453 2.218 1.00 95.97 9 A 1 ATOM 70 C CA . CYS A 1 9 ? -4.499 -1.170 3.143 1.00 96.17 9 A 1 ATOM 71 C C . CYS A 1 9 ? -3.173 -1.546 2.476 1.00 96.61 9 A 1 ATOM 72 O O . CYS A 1 9 ? -2.116 -1.421 3.091 1.00 96.13 9 A 1 ATOM 73 C CB . CYS A 1 9 ? -5.203 -2.428 3.670 1.00 95.49 9 A 1 ATOM 74 S SG . CYS A 1 9 ? -6.393 -2.039 4.978 1.00 89.23 9 A 1 ATOM 75 N N . LEU A 1 10 ? -3.228 -1.979 1.226 1.00 95.11 10 A 1 ATOM 76 C CA . LEU A 1 10 ? -2.030 -2.334 0.468 1.00 95.52 10 A 1 ATOM 77 C C . LEU A 1 10 ? -1.126 -1.119 0.259 1.00 96.55 10 A 1 ATOM 78 O O . LEU A 1 10 ? 0.085 -1.206 0.464 1.00 96.61 10 A 1 ATOM 79 C CB . LEU A 1 10 ? -2.444 -2.947 -0.873 1.00 95.11 10 A 1 ATOM 80 C CG . LEU A 1 10 ? -1.275 -3.501 -1.696 1.00 87.64 10 A 1 ATOM 81 C CD1 . LEU A 1 10 ? -0.688 -4.756 -1.051 1.00 84.45 10 A 1 ATOM 82 C CD2 . LEU A 1 10 ? -1.741 -3.824 -3.106 1.00 86.67 10 A 1 ATOM 83 N N . ILE A 1 11 ? -1.705 0.008 -0.131 1.00 97.05 11 A 1 ATOM 84 C CA . ILE A 1 11 ? -0.957 1.253 -0.345 1.00 97.02 11 A 1 ATOM 85 C C . ILE A 1 11 ? -0.332 1.732 0.965 1.00 97.31 11 A 1 ATOM 86 O O . ILE A 1 11 ? 0.839 2.128 0.991 1.00 97.00 11 A 1 ATOM 87 C CB . ILE A 1 11 ? -1.875 2.332 -0.960 1.00 96.84 11 A 1 ATOM 88 C CG1 . ILE A 1 11 ? -2.276 1.946 -2.393 1.00 95.54 11 A 1 ATOM 89 C CG2 . ILE A 1 11 ? -1.172 3.698 -0.974 1.00 94.94 11 A 1 ATOM 90 C CD1 . ILE A 1 11 ? -3.480 2.714 -2.908 1.00 90.58 11 A 1 ATOM 91 N N . LEU A 1 12 ? -1.096 1.679 2.044 1.00 96.65 12 A 1 ATOM 92 C CA . LEU A 1 12 ? -0.611 2.084 3.365 1.00 96.50 12 A 1 ATOM 93 C C . LEU A 1 12 ? 0.543 1.190 3.821 1.00 96.78 12 A 1 ATOM 94 O O . LEU A 1 12 ? 1.546 1.687 4.339 1.00 96.40 12 A 1 ATOM 95 C CB . LEU A 1 12 ? -1.771 2.035 4.369 1.00 96.27 12 A 1 ATOM 96 C CG . LEU A 1 12 ? -1.474 2.733 5.702 1.00 92.33 12 A 1 ATOM 97 C CD1 . LEU A 1 12 ? -1.410 4.253 5.530 1.00 90.38 12 A 1 ATOM 98 C CD2 . LEU A 1 12 ? -2.558 2.393 6.718 1.00 91.96 12 A 1 ATOM 99 N N . LEU A 1 13 ? 0.422 -0.112 3.611 1.00 97.20 13 A 1 ATOM 100 C CA . LEU A 1 13 ? 1.470 -1.075 3.956 1.00 96.92 13 A 1 ATOM 101 C C . LEU A 1 13 ? 2.732 -0.827 3.129 1.00 97.23 13 A 1 ATOM 102 O O . LEU A 1 13 ? 3.845 -0.904 3.651 1.00 96.80 13 A 1 ATOM 103 C CB . LEU A 1 13 ? 0.938 -2.497 3.731 1.00 96.60 13 A 1 ATOM 104 C CG . LEU A 1 13 ? 1.873 -3.606 4.223 1.00 91.02 13 A 1 ATOM 105 C CD1 . LEU A 1 13 ? 1.955 -3.626 5.749 1.00 87.72 13 A 1 ATOM 106 C CD2 . LEU A 1 13 ? 1.377 -4.956 3.727 1.00 89.91 13 A 1 ATOM 107 N N . LEU A 1 14 ? 2.565 -0.514 1.855 1.00 97.08 14 A 1 ATOM 108 C CA . LEU A 1 14 ? 3.680 -0.217 0.957 1.00 96.87 14 A 1 ATOM 109 C C . LEU A 1 14 ? 4.403 1.058 1.389 1.00 96.89 14 A 1 ATOM 110 O O . LEU A 1 14 ? 5.636 1.115 1.367 1.00 96.44 14 A 1 ATOM 111 C CB . LEU A 1 14 ? 3.146 -0.103 -0.479 1.00 96.64 14 A 1 ATOM 112 C CG . LEU A 1 14 ? 4.159 -0.550 -1.536 1.00 94.24 14 A 1 ATOM 113 C CD1 . LEU A 1 14 ? 3.484 -1.422 -2.590 1.00 90.81 14 A 1 ATOM 114 C CD2 . LEU A 1 14 ? 4.807 0.645 -2.212 1.00 91.91 14 A 1 ATOM 115 N N . LEU A 1 15 ? 3.647 2.068 1.800 1.00 97.18 15 A 1 ATOM 116 C CA . LEU A 1 15 ? 4.206 3.313 2.326 1.00 96.80 15 A 1 ATOM 117 C C . LEU A 1 15 ? 4.993 3.060 3.608 1.00 96.69 15 A 1 ATOM 118 O O . LEU A 1 15 ? 6.128 3.523 3.738 1.00 95.93 15 A 1 ATOM 119 C CB . LEU A 1 15 ? 3.068 4.316 2.577 1.00 96.53 15 A 1 ATOM 120 C CG . LEU A 1 15 ? 2.955 5.373 1.475 1.00 93.85 15 A 1 ATOM 121 C CD1 . LEU A 1 15 ? 1.537 5.923 1.396 1.00 89.61 15 A 1 ATOM 122 C CD2 . LEU A 1 15 ? 3.924 6.516 1.743 1.00 90.46 15 A 1 ATOM 123 N N . GLU A 1 16 ? 4.411 2.310 4.525 1.00 96.31 16 A 1 ATOM 124 C CA . GLU A 1 16 ? 5.063 1.960 5.788 1.00 95.78 16 A 1 ATOM 125 C C . GLU A 1 16 ? 6.353 1.186 5.533 1.00 95.59 16 A 1 ATOM 126 O O . GLU A 1 16 ? 7.393 1.480 6.128 1.00 94.20 16 A 1 ATOM 127 C CB . GLU A 1 16 ? 4.085 1.147 6.650 1.00 94.83 16 A 1 ATOM 128 C CG . GLU A 1 16 ? 4.666 0.685 7.984 1.00 84.63 16 A 1 ATOM 129 C CD . GLU A 1 16 ? 5.153 1.830 8.861 1.00 79.05 16 A 1 ATOM 130 O OE1 . GLU A 1 16 ? 6.231 1.683 9.476 1.00 73.61 16 A 1 ATOM 131 O OE2 . GLU A 1 16 ? 4.467 2.856 8.930 1.00 73.64 16 A 1 ATOM 132 N N . PHE A 1 17 ? 6.315 0.227 4.616 1.00 97.00 17 A 1 ATOM 133 C CA . PHE A 1 17 ? 7.490 -0.550 4.239 1.00 96.62 17 A 1 ATOM 134 C C . PHE A 1 17 ? 8.581 0.348 3.650 1.00 96.84 17 A 1 ATOM 135 O O . PHE A 1 17 ? 9.751 0.207 4.000 1.00 96.00 17 A 1 ATOM 136 C CB . PHE A 1 17 ? 7.082 -1.635 3.240 1.00 96.08 17 A 1 ATOM 137 C CG . PHE A 1 17 ? 8.222 -2.548 2.873 1.00 92.51 17 A 1 ATOM 138 C CD1 . PHE A 1 17 ? 8.627 -3.555 3.747 1.00 88.01 17 A 1 ATOM 139 C CD2 . PHE A 1 17 ? 8.888 -2.389 1.663 1.00 88.16 17 A 1 ATOM 140 C CE1 . PHE A 1 17 ? 9.684 -4.398 3.419 1.00 86.90 17 A 1 ATOM 141 C CE2 . PHE A 1 17 ? 9.956 -3.229 1.326 1.00 87.46 17 A 1 ATOM 142 C CZ . PHE A 1 17 ? 10.351 -4.231 2.206 1.00 85.26 17 A 1 ATOM 143 N N . SER A 1 18 ? 8.205 1.285 2.794 1.00 95.67 18 A 1 ATOM 144 C CA . SER A 1 18 ? 9.147 2.222 2.183 1.00 95.47 18 A 1 ATOM 145 C C . SER A 1 18 ? 9.814 3.111 3.231 1.00 95.16 18 A 1 ATOM 146 O O . SER A 1 18 ? 11.022 3.344 3.173 1.00 94.43 18 A 1 ATOM 147 C CB . SER A 1 18 ? 8.431 3.080 1.142 1.00 95.15 18 A 1 ATOM 148 O OG . SER A 1 18 ? 9.379 3.786 0.359 1.00 85.48 18 A 1 ATOM 149 N N . VAL A 1 19 ? 9.047 3.590 4.190 1.00 96.02 19 A 1 ATOM 150 C CA . VAL A 1 19 ? 9.572 4.415 5.287 1.00 95.58 19 A 1 ATOM 151 C C . VAL A 1 19 ? 10.479 3.586 6.197 1.00 95.56 19 A 1 ATOM 152 O O . VAL A 1 19 ? 11.521 4.070 6.643 1.00 94.38 19 A 1 ATOM 153 C CB . VAL A 1 19 ? 8.427 5.058 6.090 1.00 94.08 19 A 1 ATOM 154 C CG1 . VAL A 1 19 ? 8.956 5.807 7.314 1.00 86.54 19 A 1 ATOM 155 C CG2 . VAL A 1 19 ? 7.655 6.044 5.219 1.00 85.65 19 A 1 ATOM 156 N N . HIS A 1 20 ? 10.110 2.346 6.438 1.00 93.32 20 A 1 ATOM 157 C CA . HIS A 1 20 ? 10.897 1.446 7.287 1.00 93.56 20 A 1 ATOM 158 C C . HIS A 1 20 ? 12.243 1.082 6.648 1.00 93.99 20 A 1 ATOM 159 O O . HIS A 1 20 ? 13.200 0.764 7.355 1.00 91.89 20 A 1 ATOM 160 C CB . HIS A 1 20 ? 10.085 0.184 7.583 1.00 91.78 20 A 1 ATOM 161 C CG . HIS A 1 20 ? 10.587 -0.551 8.790 1.00 84.35 20 A 1 ATOM 162 N ND1 . HIS A 1 20 ? 10.300 -0.195 10.084 1.00 72.49 20 A 1 ATOM 163 C CD2 . HIS A 1 20 ? 11.383 -1.651 8.847 1.00 72.94 20 A 1 ATOM 164 C CE1 . HIS A 1 20 ? 10.901 -1.058 10.898 1.00 73.72 20 A 1 ATOM 165 N NE2 . HIS A 1 20 ? 11.570 -1.959 10.182 1.00 76.25 20 A 1 ATOM 166 N N . GLN A 1 21 ? 12.324 1.123 5.327 1.00 94.65 21 A 1 ATOM 167 C CA . GLN A 1 21 ? 13.565 0.852 4.597 1.00 94.55 21 A 1 ATOM 168 C C . GLN A 1 21 ? 14.537 2.034 4.644 1.00 93.23 21 A 1 ATOM 169 O O . GLN A 1 21 ? 15.706 1.873 4.294 1.00 89.77 21 A 1 ATOM 170 C CB . GLN A 1 21 ? 13.247 0.494 3.135 1.00 93.33 21 A 1 ATOM 171 C CG . GLN A 1 21 ? 12.551 -0.852 2.980 1.00 85.84 21 A 1 ATOM 172 C CD . GLN A 1 21 ? 13.515 -2.017 3.180 1.00 80.67 21 A 1 ATOM 173 O OE1 . GLN A 1 21 ? 14.413 -2.238 2.383 1.00 75.51 21 A 1 ATOM 174 N NE2 . GLN A 1 21 ? 13.334 -2.781 4.238 1.00 70.66 21 A 1 ATOM 175 N N . CYS A 1 22 ? 14.063 3.194 5.063 1.00 90.39 22 A 1 ATOM 176 C CA . CYS A 1 22 ? 14.889 4.397 5.157 1.00 88.77 22 A 1 ATOM 177 C C . CYS A 1 22 ? 15.681 4.411 6.472 1.00 85.30 22 A 1 ATOM 178 O O . CYS A 1 22 ? 16.893 4.686 6.438 1.00 81.91 22 A 1 ATOM 179 C CB . CYS A 1 22 ? 14.014 5.649 5.035 1.00 83.45 22 A 1 ATOM 180 S SG . CYS A 1 22 ? 15.016 7.129 4.780 1.00 74.64 22 A 1 ATOM 181 O OXT . CYS A 1 22 ? 15.071 4.121 7.530 1.00 70.62 22 A 1 #