# 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_spkb44440 # _entry.id spkb44440 # 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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "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 LYS 2 1 n ILE 3 1 n ALA 4 1 n ALA 5 1 n PHE 6 1 n VAL 7 1 n VAL 8 1 n ALA 9 1 n CYS 10 1 n LEU 11 1 n VAL 12 1 n ALA 13 1 n THR 14 1 n SER 15 1 n ALA 16 1 n VAL 17 1 n SER 18 1 n CYS 19 # _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 @ 2025-07-07 22:23:24)" _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 96.25 _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 90.27 1 1 A LYS 2 2 91.60 1 2 A ILE 3 2 96.90 1 3 A ALA 4 2 98.17 1 4 A ALA 5 2 98.51 1 5 A PHE 6 2 97.48 1 6 A VAL 7 2 98.18 1 7 A VAL 8 2 97.62 1 8 A ALA 9 2 98.25 1 9 A CYS 10 2 97.46 1 10 A LEU 11 2 96.17 1 11 A VAL 12 2 97.77 1 12 A ALA 13 2 98.32 1 13 A THR 14 2 97.24 1 14 A SER 15 2 96.91 1 15 A ALA 16 2 97.69 1 16 A VAL 17 2 96.23 1 17 A SER 18 2 95.41 1 18 A CYS 19 2 92.86 1 19 # _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 LYS . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n CYS . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n THR . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n SER . 18 A 18 A 19 1 n CYS . 19 A 19 # _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 ? -2.528 -13.585 3.092 1.00 96.53 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.686 -12.687 2.916 1.00 96.00 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.544 -11.855 1.646 1.00 96.50 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.476 -11.322 1.373 1.00 93.80 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.803 -11.740 4.105 1.00 93.57 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.249 -12.463 5.359 1.00 88.49 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.520 -11.321 6.715 1.00 84.26 1 A 1 ATOM 8 C CE . MET A 1 1 ? -5.210 -12.431 7.920 1.00 73.00 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.620 -11.775 0.891 1.00 97.60 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.604 -11.016 -0.359 1.00 97.75 2 A 1 ATOM 11 C C . LYS A 1 2 ? -4.872 -9.539 -0.093 1.00 97.92 2 A 1 ATOM 12 O O . LYS A 1 2 ? -4.506 -8.681 -0.888 1.00 97.32 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -5.658 -11.588 -1.307 1.00 96.84 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -5.387 -11.232 -2.755 1.00 91.40 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -4.152 -11.964 -3.277 1.00 87.92 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -3.823 -11.549 -4.696 1.00 81.77 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -2.597 -12.243 -5.178 1.00 75.87 2 A 1 ATOM 18 N N . ILE A 1 3 ? -5.504 -9.254 1.020 1.00 98.31 3 A 1 ATOM 19 C CA . ILE A 1 3 ? -5.834 -7.883 1.399 1.00 98.30 3 A 1 ATOM 20 C C . ILE A 1 3 ? -4.567 -7.067 1.624 1.00 98.43 3 A 1 ATOM 21 O O . ILE A 1 3 ? -4.507 -5.879 1.307 1.00 98.13 3 A 1 ATOM 22 C CB . ILE A 1 3 ? -6.686 -7.871 2.671 1.00 98.07 3 A 1 ATOM 23 C CG1 . ILE A 1 3 ? -7.949 -8.707 2.477 1.00 96.26 3 A 1 ATOM 24 C CG2 . ILE A 1 3 ? -7.066 -6.432 3.018 1.00 95.41 3 A 1 ATOM 25 C CD1 . ILE A 1 3 ? -8.699 -8.931 3.779 1.00 92.31 3 A 1 ATOM 26 N N . ALA A 1 4 ? -3.545 -7.717 2.174 1.00 98.38 4 A 1 ATOM 27 C CA . ALA A 1 4 ? -2.276 -7.045 2.445 1.00 98.30 4 A 1 ATOM 28 C C . ALA A 1 4 ? -1.678 -6.479 1.165 1.00 98.38 4 A 1 ATOM 29 O O . ALA A 1 4 ? -1.096 -5.394 1.163 1.00 97.88 4 A 1 ATOM 30 C CB . ALA A 1 4 ? -1.304 -8.030 3.081 1.00 97.93 4 A 1 ATOM 31 N N . ALA A 1 5 ? -1.822 -7.212 0.081 1.00 98.60 5 A 1 ATOM 32 C CA . ALA A 1 5 ? -1.299 -6.770 -1.209 1.00 98.62 5 A 1 ATOM 33 C C . ALA A 1 5 ? -1.961 -5.467 -1.644 1.00 98.64 5 A 1 ATOM 34 O O . ALA A 1 5 ? -1.312 -4.579 -2.198 1.00 98.28 5 A 1 ATOM 35 C CB . ALA A 1 5 ? -1.540 -7.853 -2.252 1.00 98.42 5 A 1 ATOM 36 N N . PHE A 1 6 ? -3.251 -5.359 -1.385 1.00 98.58 6 A 1 ATOM 37 C CA . PHE A 1 6 ? -4.003 -4.161 -1.745 1.00 98.57 6 A 1 ATOM 38 C C . PHE A 1 6 ? -3.559 -2.978 -0.891 1.00 98.62 6 A 1 ATOM 39 O O . PHE A 1 6 ? -3.410 -1.861 -1.382 1.00 98.31 6 A 1 ATOM 40 C CB . PHE A 1 6 ? -5.498 -4.417 -1.551 1.00 98.47 6 A 1 ATOM 41 C CG . PHE A 1 6 ? -6.345 -3.388 -2.254 1.00 97.94 6 A 1 ATOM 42 C CD1 . PHE A 1 6 ? -6.638 -2.177 -1.644 1.00 96.57 6 A 1 ATOM 43 C CD2 . PHE A 1 6 ? -6.831 -3.634 -3.530 1.00 96.65 6 A 1 ATOM 44 C CE1 . PHE A 1 6 ? -7.401 -1.221 -2.302 1.00 96.11 6 A 1 ATOM 45 C CE2 . PHE A 1 6 ? -7.599 -2.679 -4.187 1.00 96.19 6 A 1 ATOM 46 C CZ . PHE A 1 6 ? -7.882 -1.473 -3.574 1.00 96.28 6 A 1 ATOM 47 N N . VAL A 1 7 ? -3.336 -3.245 0.383 1.00 98.46 7 A 1 ATOM 48 C CA . VAL A 1 7 ? -2.902 -2.206 1.314 1.00 98.46 7 A 1 ATOM 49 C C . VAL A 1 7 ? -1.518 -1.690 0.938 1.00 98.53 7 A 1 ATOM 50 O O . VAL A 1 7 ? -1.256 -0.485 0.974 1.00 98.41 7 A 1 ATOM 51 C CB . VAL A 1 7 ? -2.876 -2.747 2.752 1.00 98.34 7 A 1 ATOM 52 C CG1 . VAL A 1 7 ? -2.371 -1.685 3.715 1.00 97.64 7 A 1 ATOM 53 C CG2 . VAL A 1 7 ? -4.270 -3.211 3.157 1.00 97.39 7 A 1 ATOM 54 N N . VAL A 1 8 ? -0.639 -2.603 0.593 1.00 98.19 8 A 1 ATOM 55 C CA . VAL A 1 8 ? 0.725 -2.239 0.211 1.00 98.19 8 A 1 ATOM 56 C C . VAL A 1 8 ? 0.714 -1.342 -1.020 1.00 98.33 8 A 1 ATOM 57 O O . VAL A 1 8 ? 1.431 -0.338 -1.086 1.00 98.12 8 A 1 ATOM 58 C CB . VAL A 1 8 ? 1.560 -3.496 -0.077 1.00 97.88 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? 2.944 -3.112 -0.589 1.00 96.29 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? 1.689 -4.337 1.185 1.00 96.36 8 A 1 ATOM 61 N N . ALA A 1 9 ? -0.091 -1.715 -1.996 1.00 98.35 9 A 1 ATOM 62 C CA . ALA A 1 9 ? -0.191 -0.934 -3.225 1.00 98.29 9 A 1 ATOM 63 C C . ALA A 1 9 ? -0.685 0.478 -2.924 1.00 98.43 9 A 1 ATOM 64 O O . ALA A 1 9 ? -0.192 1.457 -3.490 1.00 98.12 9 A 1 ATOM 65 C CB . ALA A 1 9 ? -1.142 -1.624 -4.196 1.00 98.05 9 A 1 ATOM 66 N N . CYS A 1 10 ? -1.636 0.572 -2.026 1.00 98.15 10 A 1 ATOM 67 C CA . CYS A 1 10 ? -2.196 1.865 -1.638 1.00 98.11 10 A 1 ATOM 68 C C . CYS A 1 10 ? -1.144 2.710 -0.924 1.00 98.28 10 A 1 ATOM 69 O O . CYS A 1 10 ? -1.076 3.924 -1.104 1.00 97.63 10 A 1 ATOM 70 C CB . CYS A 1 10 ? -3.402 1.642 -0.720 1.00 97.59 10 A 1 ATOM 71 S SG . CYS A 1 10 ? -4.328 3.161 -0.437 1.00 95.03 10 A 1 ATOM 72 N N . LEU A 1 11 ? -0.326 2.049 -0.123 1.00 98.11 11 A 1 ATOM 73 C CA . LEU A 1 11 ? 0.734 2.730 0.616 1.00 98.18 11 A 1 ATOM 74 C C . LEU A 1 11 ? 1.755 3.337 -0.336 1.00 98.48 11 A 1 ATOM 75 O O . LEU A 1 11 ? 2.187 4.478 -0.162 1.00 98.23 11 A 1 ATOM 76 C CB . LEU A 1 11 ? 1.425 1.734 1.549 1.00 97.97 11 A 1 ATOM 77 C CG . LEU A 1 11 ? 2.593 2.339 2.323 1.00 94.13 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? 2.099 3.395 3.300 1.00 91.84 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? 3.349 1.249 3.072 1.00 92.41 11 A 1 ATOM 80 N N . VAL A 1 12 ? 2.146 2.572 -1.332 1.00 98.48 12 A 1 ATOM 81 C CA . VAL A 1 12 ? 3.124 3.036 -2.311 1.00 98.43 12 A 1 ATOM 82 C C . VAL A 1 12 ? 2.597 4.247 -3.066 1.00 98.54 12 A 1 ATOM 83 O O . VAL A 1 12 ? 3.311 5.236 -3.264 1.00 98.22 12 A 1 ATOM 84 C CB . VAL A 1 12 ? 3.464 1.918 -3.310 1.00 98.02 12 A 1 ATOM 85 C CG1 . VAL A 1 12 ? 4.452 2.421 -4.357 1.00 96.23 12 A 1 ATOM 86 C CG2 . VAL A 1 12 ? 4.047 0.719 -2.575 1.00 96.47 12 A 1 ATOM 87 N N . ALA A 1 13 ? 1.352 4.161 -3.487 1.00 98.57 13 A 1 ATOM 88 C CA . ALA A 1 13 ? 0.729 5.254 -4.226 1.00 98.46 13 A 1 ATOM 89 C C . ALA A 1 13 ? 0.582 6.491 -3.343 1.00 98.56 13 A 1 ATOM 90 O O . ALA A 1 13 ? 0.851 7.611 -3.777 1.00 98.00 13 A 1 ATOM 91 C CB . ALA A 1 13 ? -0.631 4.812 -4.745 1.00 97.99 13 A 1 ATOM 92 N N . THR A 1 14 ? 0.173 6.277 -2.107 1.00 98.53 14 A 1 ATOM 93 C CA . THR A 1 14 ? -0.014 7.376 -1.160 1.00 98.35 14 A 1 ATOM 94 C C . THR A 1 14 ? 1.317 8.038 -0.830 1.00 98.48 14 A 1 ATOM 95 O O . THR A 1 14 ? 1.404 9.260 -0.715 1.00 97.97 14 A 1 ATOM 96 C CB . THR A 1 14 ? -0.649 6.860 0.134 1.00 97.78 14 A 1 ATOM 97 O OG1 . THR A 1 14 ? -1.945 6.341 -0.148 1.00 94.88 14 A 1 ATOM 98 C CG2 . THR A 1 14 ? -0.787 7.983 1.148 1.00 94.70 14 A 1 ATOM 99 N N . SER A 1 15 ? 2.352 7.232 -0.689 1.00 98.42 15 A 1 ATOM 100 C CA . SER A 1 15 ? 3.683 7.737 -0.364 1.00 98.28 15 A 1 ATOM 101 C C . SER A 1 15 ? 4.191 8.664 -1.461 1.00 98.34 15 A 1 ATOM 102 O O . SER A 1 15 ? 4.808 9.693 -1.192 1.00 97.42 15 A 1 ATOM 103 C CB . SER A 1 15 ? 4.654 6.572 -0.180 1.00 97.75 15 A 1 ATOM 104 O OG . SER A 1 15 ? 5.883 7.041 0.318 1.00 91.23 15 A 1 ATOM 105 N N . ALA A 1 16 ? 3.932 8.300 -2.699 1.00 98.04 16 A 1 ATOM 106 C CA . ALA A 1 16 ? 4.366 9.101 -3.838 1.00 97.87 16 A 1 ATOM 107 C C . ALA A 1 16 ? 3.612 10.426 -3.894 1.00 98.06 16 A 1 ATOM 108 O O . ALA A 1 16 ? 4.188 11.468 -4.208 1.00 97.20 16 A 1 ATOM 109 C CB . ALA A 1 16 ? 4.148 8.323 -5.130 1.00 97.29 16 A 1 ATOM 110 N N . VAL A 1 17 ? 2.332 10.386 -3.596 1.00 97.94 17 A 1 ATOM 111 C CA . VAL A 1 17 ? 1.498 11.588 -3.618 1.00 97.63 17 A 1 ATOM 112 C C . VAL A 1 17 ? 1.762 12.468 -2.404 1.00 97.91 17 A 1 ATOM 113 O O . VAL A 1 17 ? 1.713 13.698 -2.490 1.00 96.97 17 A 1 ATOM 114 C CB . VAL A 1 17 ? 0.016 11.209 -3.667 1.00 96.59 17 A 1 ATOM 115 C CG1 . VAL A 1 17 ? -0.848 12.461 -3.688 1.00 93.10 17 A 1 ATOM 116 C CG2 . VAL A 1 17 ? -0.266 10.349 -4.884 1.00 93.47 17 A 1 ATOM 117 N N . SER A 1 18 ? 2.046 11.837 -1.284 1.00 97.00 18 A 1 ATOM 118 C CA . SER A 1 18 ? 2.289 12.556 -0.034 1.00 96.88 18 A 1 ATOM 119 C C . SER A 1 18 ? 3.700 13.131 0.034 1.00 96.96 18 A 1 ATOM 120 O O . SER A 1 18 ? 3.908 14.230 0.542 1.00 95.65 18 A 1 ATOM 121 C CB . SER A 1 18 ? 2.066 11.621 1.152 1.00 96.05 18 A 1 ATOM 122 O OG . SER A 1 18 ? 2.058 12.359 2.352 1.00 89.91 18 A 1 ATOM 123 N N . CYS A 1 19 ? 4.673 12.396 -0.479 1.00 96.39 19 A 1 ATOM 124 C CA . CYS A 1 19 ? 6.086 12.796 -0.443 1.00 95.72 19 A 1 ATOM 125 C C . CYS A 1 19 ? 6.251 14.290 -0.688 1.00 95.06 19 A 1 ATOM 126 O O . CYS A 1 19 ? 6.367 14.703 -1.840 1.00 93.57 19 A 1 ATOM 127 C CB . CYS A 1 19 ? 6.877 12.023 -1.490 1.00 93.83 19 A 1 ATOM 128 S SG . CYS A 1 19 ? 8.637 12.401 -1.439 1.00 89.34 19 A 1 ATOM 129 O OXT . CYS A 1 19 ? 6.279 15.047 0.302 1.00 86.13 19 A 1 #