# 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_spkb25524 # _entry.id spkb25524 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 LEU 2 1 n TYR 3 1 n SER 4 1 n SER 5 1 n LEU 6 1 n PRO 7 1 n VAL 8 1 n CYS 9 1 n PHE 10 1 n LEU 11 1 n VAL 12 1 n LEU 13 1 n GLY 14 1 n ALA 15 1 n ALA 16 1 n LEU 17 1 n CYS 18 # _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 @ 2025-07-08 18:31:34)" _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 90.38 _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 79.68 1 1 A LEU 2 2 80.51 1 2 A TYR 3 2 81.41 1 3 A SER 4 2 87.92 1 4 A SER 5 2 89.25 1 5 A LEU 6 2 90.71 1 6 A PRO 7 2 94.84 1 7 A VAL 8 2 95.09 1 8 A CYS 9 2 94.69 1 9 A PHE 10 2 92.88 1 10 A LEU 11 2 94.65 1 11 A VAL 12 2 95.94 1 12 A LEU 13 2 93.96 1 13 A GLY 14 2 95.89 1 14 A ALA 15 2 96.22 1 15 A ALA 16 2 95.95 1 16 A LEU 17 2 92.33 1 17 A CYS 18 2 87.20 1 18 # _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 LEU . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PRO . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n CYS . 18 A 18 # _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 ? -11.762 -1.938 4.174 1.00 83.24 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.824 -2.755 3.383 1.00 85.89 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.898 -1.880 2.546 1.00 87.71 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.702 -2.134 2.460 1.00 84.28 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.590 -3.715 2.464 1.00 80.25 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.260 -4.839 3.238 1.00 77.84 1 A 1 ATOM 7 S SD . MET A 1 1 ? -13.139 -5.982 2.170 1.00 73.81 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.693 -7.179 3.376 1.00 64.43 1 A 1 ATOM 9 N N . LEU A 1 2 ? -10.451 -0.853 1.950 1.00 79.42 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -9.653 0.083 1.155 1.00 83.64 2 A 1 ATOM 11 C C . LEU A 1 2 ? -8.641 0.812 2.021 1.00 88.24 2 A 1 ATOM 12 O O . LEU A 1 2 ? -7.506 1.062 1.611 1.00 86.25 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -10.585 1.084 0.467 1.00 81.50 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -10.455 1.111 -1.048 1.00 77.55 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -11.696 1.743 -1.664 1.00 74.88 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -9.214 1.875 -1.462 1.00 72.59 2 A 1 ATOM 17 N N . TYR A 1 3 ? -9.064 1.130 3.236 1.00 83.97 3 A 1 ATOM 18 C CA . TYR A 1 3 ? -8.204 1.840 4.180 1.00 85.32 3 A 1 ATOM 19 C C . TYR A 1 3 ? -7.135 0.926 4.780 1.00 88.29 3 A 1 ATOM 20 O O . TYR A 1 3 ? -6.083 1.397 5.214 1.00 86.27 3 A 1 ATOM 21 C CB . TYR A 1 3 ? -9.061 2.446 5.298 1.00 83.86 3 A 1 ATOM 22 C CG . TYR A 1 3 ? -8.639 3.851 5.649 1.00 79.48 3 A 1 ATOM 23 C CD1 . TYR A 1 3 ? -7.561 4.076 6.494 1.00 79.97 3 A 1 ATOM 24 C CD2 . TYR A 1 3 ? -9.326 4.943 5.133 1.00 78.20 3 A 1 ATOM 25 C CE1 . TYR A 1 3 ? -7.171 5.365 6.811 1.00 78.27 3 A 1 ATOM 26 C CE2 . TYR A 1 3 ? -8.942 6.238 5.449 1.00 78.74 3 A 1 ATOM 27 C CZ . TYR A 1 3 ? -7.867 6.441 6.287 1.00 79.15 3 A 1 ATOM 28 O OH . TYR A 1 3 ? -7.485 7.718 6.606 1.00 75.36 3 A 1 ATOM 29 N N . SER A 1 4 ? -7.406 -0.368 4.786 1.00 90.05 4 A 1 ATOM 30 C CA . SER A 1 4 ? -6.463 -1.334 5.352 1.00 90.01 4 A 1 ATOM 31 C C . SER A 1 4 ? -5.225 -1.487 4.472 1.00 91.52 4 A 1 ATOM 32 O O . SER A 1 4 ? -4.145 -1.819 4.956 1.00 89.15 4 A 1 ATOM 33 C CB . SER A 1 4 ? -7.139 -2.693 5.543 1.00 87.88 4 A 1 ATOM 34 O OG . SER A 1 4 ? -7.321 -3.350 4.310 1.00 78.94 4 A 1 ATOM 35 N N . SER A 1 5 ? -5.379 -1.234 3.191 1.00 90.28 5 A 1 ATOM 36 C CA . SER A 1 5 ? -4.276 -1.345 2.241 1.00 90.94 5 A 1 ATOM 37 C C . SER A 1 5 ? -3.606 0.003 1.990 1.00 92.86 5 A 1 ATOM 38 O O . SER A 1 5 ? -2.611 0.085 1.273 1.00 91.23 5 A 1 ATOM 39 C CB . SER A 1 5 ? -4.774 -1.940 0.923 1.00 88.73 5 A 1 ATOM 40 O OG . SER A 1 5 ? -5.856 -1.200 0.421 1.00 81.43 5 A 1 ATOM 41 N N . LEU A 1 6 ? -4.158 1.045 2.584 1.00 92.05 6 A 1 ATOM 42 C CA . LEU A 1 6 ? -3.606 2.388 2.431 1.00 93.18 6 A 1 ATOM 43 C C . LEU A 1 6 ? -2.300 2.570 3.201 1.00 94.61 6 A 1 ATOM 44 O O . LEU A 1 6 ? -1.296 2.983 2.616 1.00 94.05 6 A 1 ATOM 45 C CB . LEU A 1 6 ? -4.640 3.430 2.864 1.00 92.40 6 A 1 ATOM 46 C CG . LEU A 1 6 ? -5.418 4.030 1.707 1.00 89.10 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? -6.713 4.643 2.207 1.00 85.90 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? -4.575 5.074 0.997 1.00 84.36 6 A 1 ATOM 49 N N . PRO A 1 7 ? -2.300 2.278 4.509 1.00 95.43 7 A 1 ATOM 50 C CA . PRO A 1 7 ? -1.081 2.453 5.308 1.00 95.48 7 A 1 ATOM 51 C C . PRO A 1 7 ? 0.049 1.538 4.857 1.00 96.26 7 A 1 ATOM 52 O O . PRO A 1 7 ? 1.211 1.950 4.834 1.00 95.36 7 A 1 ATOM 53 C CB . PRO A 1 7 ? -1.526 2.114 6.734 1.00 94.11 7 A 1 ATOM 54 C CG . PRO A 1 7 ? -2.731 1.254 6.561 1.00 92.68 7 A 1 ATOM 55 C CD . PRO A 1 7 ? -3.402 1.753 5.312 1.00 94.59 7 A 1 ATOM 56 N N . VAL A 1 8 ? -0.299 0.316 4.496 1.00 95.62 8 A 1 ATOM 57 C CA . VAL A 1 8 ? 0.690 -0.658 4.043 1.00 95.97 8 A 1 ATOM 58 C C . VAL A 1 8 ? 1.243 -0.265 2.676 1.00 96.62 8 A 1 ATOM 59 O O . VAL A 1 8 ? 2.457 -0.254 2.465 1.00 96.10 8 A 1 ATOM 60 C CB . VAL A 1 8 ? 0.088 -2.070 3.978 1.00 95.40 8 A 1 ATOM 61 C CG1 . VAL A 1 8 ? 1.147 -3.083 3.570 1.00 92.85 8 A 1 ATOM 62 C CG2 . VAL A 1 8 ? -0.526 -2.452 5.313 1.00 93.09 8 A 1 ATOM 63 N N . CYS A 1 9 ? 0.341 0.063 1.765 1.00 95.06 9 A 1 ATOM 64 C CA . CYS A 1 9 ? 0.733 0.458 0.416 1.00 95.44 9 A 1 ATOM 65 C C . CYS A 1 9 ? 1.562 1.741 0.452 1.00 96.02 9 A 1 ATOM 66 O O . CYS A 1 9 ? 2.536 1.890 -0.285 1.00 94.86 9 A 1 ATOM 67 C CB . CYS A 1 9 ? -0.510 0.648 -0.455 1.00 94.46 9 A 1 ATOM 68 S SG . CYS A 1 9 ? -0.162 0.455 -2.213 1.00 92.29 9 A 1 ATOM 69 N N . PHE A 1 10 ? 1.169 2.645 1.346 1.00 94.20 10 A 1 ATOM 70 C CA . PHE A 1 10 ? 1.887 3.901 1.522 1.00 94.45 10 A 1 ATOM 71 C C . PHE A 1 10 ? 3.310 3.650 2.014 1.00 95.85 10 A 1 ATOM 72 O O . PHE A 1 10 ? 4.254 4.307 1.573 1.00 95.23 10 A 1 ATOM 73 C CB . PHE A 1 10 ? 1.131 4.784 2.514 1.00 94.07 10 A 1 ATOM 74 C CG . PHE A 1 10 ? 1.865 6.052 2.846 1.00 93.08 10 A 1 ATOM 75 C CD1 . PHE A 1 10 ? 1.982 7.063 1.904 1.00 90.98 10 A 1 ATOM 76 C CD2 . PHE A 1 10 ? 2.434 6.221 4.097 1.00 91.32 10 A 1 ATOM 77 C CE1 . PHE A 1 10 ? 2.661 8.235 2.203 1.00 90.58 10 A 1 ATOM 78 C CE2 . PHE A 1 10 ? 3.120 7.393 4.402 1.00 90.26 10 A 1 ATOM 79 C CZ . PHE A 1 10 ? 3.234 8.400 3.455 1.00 91.62 10 A 1 ATOM 80 N N . LEU A 1 11 ? 3.437 2.702 2.920 1.00 95.69 11 A 1 ATOM 81 C CA . LEU A 1 11 ? 4.745 2.340 3.457 1.00 95.84 11 A 1 ATOM 82 C C . LEU A 1 11 ? 5.628 1.734 2.372 1.00 96.82 11 A 1 ATOM 83 O O . LEU A 1 11 ? 6.809 2.074 2.255 1.00 96.31 11 A 1 ATOM 84 C CB . LEU A 1 11 ? 4.570 1.353 4.615 1.00 95.51 11 A 1 ATOM 85 C CG . LEU A 1 11 ? 5.166 1.828 5.938 1.00 93.08 11 A 1 ATOM 86 C CD1 . LEU A 1 11 ? 4.592 1.021 7.094 1.00 91.80 11 A 1 ATOM 87 C CD2 . LEU A 1 11 ? 6.675 1.726 5.919 1.00 92.12 11 A 1 ATOM 88 N N . VAL A 1 12 ? 5.035 0.851 1.584 1.00 96.52 12 A 1 ATOM 89 C CA . VAL A 1 12 ? 5.756 0.198 0.491 1.00 96.48 12 A 1 ATOM 90 C C . VAL A 1 12 ? 6.188 1.227 -0.547 1.00 97.07 12 A 1 ATOM 91 O O . VAL A 1 12 ? 7.340 1.228 -0.997 1.00 96.85 12 A 1 ATOM 92 C CB . VAL A 1 12 ? 4.891 -0.889 -0.173 1.00 95.90 12 A 1 ATOM 93 C CG1 . VAL A 1 12 ? 5.620 -1.519 -1.357 1.00 94.42 12 A 1 ATOM 94 C CG2 . VAL A 1 12 ? 4.529 -1.968 0.836 1.00 94.37 12 A 1 ATOM 95 N N . LEU A 1 13 ? 5.271 2.098 -0.903 1.00 95.91 13 A 1 ATOM 96 C CA . LEU A 1 13 ? 5.565 3.145 -1.874 1.00 95.70 13 A 1 ATOM 97 C C . LEU A 1 13 ? 6.623 4.096 -1.330 1.00 96.54 13 A 1 ATOM 98 O O . LEU A 1 13 ? 7.521 4.525 -2.060 1.00 96.14 13 A 1 ATOM 99 C CB . LEU A 1 13 ? 4.289 3.913 -2.215 1.00 95.08 13 A 1 ATOM 100 C CG . LEU A 1 13 ? 3.335 3.168 -3.151 1.00 92.17 13 A 1 ATOM 101 C CD1 . LEU A 1 13 ? 1.966 3.834 -3.148 1.00 90.17 13 A 1 ATOM 102 C CD2 . LEU A 1 13 ? 3.897 3.130 -4.567 1.00 89.99 13 A 1 ATOM 103 N N . GLY A 1 14 ? 6.512 4.404 -0.043 1.00 95.54 14 A 1 ATOM 104 C CA . GLY A 1 14 ? 7.480 5.269 0.606 1.00 95.26 14 A 1 ATOM 105 C C . GLY A 1 14 ? 8.862 4.648 0.619 1.00 96.49 14 A 1 ATOM 106 O O . GLY A 1 14 ? 9.864 5.332 0.411 1.00 96.25 14 A 1 ATOM 107 N N . ALA A 1 15 ? 8.913 3.340 0.847 1.00 96.39 15 A 1 ATOM 108 C CA . ALA A 1 15 ? 10.176 2.608 0.850 1.00 96.40 15 A 1 ATOM 109 C C . ALA A 1 15 ? 10.795 2.590 -0.543 1.00 96.99 15 A 1 ATOM 110 O O . ALA A 1 15 ? 12.014 2.687 -0.690 1.00 95.66 15 A 1 ATOM 111 C CB . ALA A 1 15 ? 9.950 1.183 1.346 1.00 95.67 15 A 1 ATOM 112 N N . ALA A 1 16 ? 9.949 2.468 -1.555 1.00 96.31 16 A 1 ATOM 113 C CA . ALA A 1 16 ? 10.407 2.471 -2.942 1.00 96.17 16 A 1 ATOM 114 C C . ALA A 1 16 ? 10.899 3.857 -3.350 1.00 96.61 16 A 1 ATOM 115 O O . ALA A 1 16 ? 11.818 3.983 -4.162 1.00 95.23 16 A 1 ATOM 116 C CB . ALA A 1 16 ? 9.280 2.014 -3.864 1.00 95.44 16 A 1 ATOM 117 N N . LEU A 1 17 ? 10.279 4.876 -2.779 1.00 95.55 17 A 1 ATOM 118 C CA . LEU A 1 17 ? 10.648 6.255 -3.062 1.00 94.87 17 A 1 ATOM 119 C C . LEU A 1 17 ? 11.883 6.669 -2.275 1.00 95.11 17 A 1 ATOM 120 O O . LEU A 1 17 ? 12.573 7.620 -2.647 1.00 93.52 17 A 1 ATOM 121 C CB . LEU A 1 17 ? 9.470 7.190 -2.735 1.00 93.89 17 A 1 ATOM 122 C CG . LEU A 1 17 ? 8.657 7.667 -3.938 1.00 91.44 17 A 1 ATOM 123 C CD1 . LEU A 1 17 ? 9.512 8.534 -4.845 1.00 88.37 17 A 1 ATOM 124 C CD2 . LEU A 1 17 ? 8.099 6.489 -4.710 1.00 85.86 17 A 1 ATOM 125 N N . CYS A 1 18 ? 12.140 5.946 -1.203 1.00 93.57 18 A 1 ATOM 126 C CA . CYS A 1 18 ? 13.281 6.237 -0.341 1.00 91.25 18 A 1 ATOM 127 C C . CYS A 1 18 ? 14.595 6.154 -1.126 1.00 87.87 18 A 1 ATOM 128 O O . CYS A 1 18 ? 15.415 7.076 -1.016 1.00 84.94 18 A 1 ATOM 129 C CB . CYS A 1 18 ? 13.310 5.265 0.838 1.00 87.71 18 A 1 ATOM 130 S SG . CYS A 1 18 ? 14.605 5.673 2.018 1.00 83.53 18 A 1 ATOM 131 O OXT . CYS A 1 18 ? 14.791 5.167 -1.861 1.00 81.51 18 A 1 #