# 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_spkb17096 # _entry.id spkb17096 # 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" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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" "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 MET 2 1 n PHE 3 1 n SER 4 1 n ARG 5 1 n VAL 6 1 n MET 7 1 n GLN 8 1 n LEU 9 1 n ALA 10 1 n LEU 11 1 n ILE 12 1 n CYS 13 1 n ALA 14 1 n VAL 15 1 n THR 16 1 n CYS 17 # _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 @ 2025-07-03 20:11:20)" _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 93.58 _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 83.45 1 1 A MET 2 2 88.77 1 2 A PHE 3 2 90.07 1 3 A SER 4 2 94.02 1 4 A ARG 5 2 90.09 1 5 A VAL 6 2 97.39 1 6 A MET 7 2 93.27 1 7 A GLN 8 2 94.73 1 8 A LEU 9 2 95.66 1 9 A ALA 10 2 97.94 1 10 A LEU 11 2 96.67 1 11 A ILE 12 2 97.22 1 12 A CYS 13 2 97.52 1 13 A ALA 14 2 98.49 1 14 A VAL 15 2 97.69 1 15 A THR 16 2 95.73 1 16 A CYS 17 2 90.01 1 17 # _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 MET . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n MET . 7 A 7 A 8 1 n GLN . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n THR . 16 A 16 A 17 1 n CYS . 17 A 17 # _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 ? -11.451 0.292 6.722 1.00 87.41 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.255 1.151 6.750 1.00 90.21 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.510 1.089 5.418 1.00 92.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.433 0.511 5.322 1.00 89.81 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.331 0.716 7.883 1.00 85.25 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.872 1.095 9.244 1.00 79.47 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.769 0.583 10.559 1.00 76.97 1 A 1 ATOM 8 C CE . MET A 1 1 ? -9.548 1.360 11.957 1.00 65.92 1 A 1 ATOM 9 N N . MET A 1 2 ? -10.112 1.667 4.402 1.00 91.86 2 A 1 ATOM 10 C CA . MET A 1 2 ? -9.521 1.674 3.064 1.00 94.09 2 A 1 ATOM 11 C C . MET A 1 2 ? -8.336 2.635 2.971 1.00 95.89 2 A 1 ATOM 12 O O . MET A 1 2 ? -7.348 2.356 2.301 1.00 94.83 2 A 1 ATOM 13 C CB . MET A 1 2 ? -10.589 2.061 2.040 1.00 91.33 2 A 1 ATOM 14 C CG . MET A 1 2 ? -11.392 0.870 1.556 1.00 84.52 2 A 1 ATOM 15 S SD . MET A 1 2 ? -12.639 1.345 0.370 1.00 83.55 2 A 1 ATOM 16 C CE . MET A 1 2 ? -12.939 -0.221 -0.417 1.00 74.12 2 A 1 ATOM 17 N N . PHE A 1 3 ? -8.438 3.753 3.649 1.00 94.45 3 A 1 ATOM 18 C CA . PHE A 1 3 ? -7.388 4.766 3.636 1.00 95.48 3 A 1 ATOM 19 C C . PHE A 1 3 ? -6.106 4.256 4.286 1.00 96.97 3 A 1 ATOM 20 O O . PHE A 1 3 ? -5.006 4.661 3.907 1.00 96.36 3 A 1 ATOM 21 C CB . PHE A 1 3 ? -7.884 6.019 4.355 1.00 94.23 3 A 1 ATOM 22 C CG . PHE A 1 3 ? -7.378 7.285 3.728 1.00 89.50 3 A 1 ATOM 23 C CD1 . PHE A 1 3 ? -7.931 7.755 2.547 1.00 86.57 3 A 1 ATOM 24 C CD2 . PHE A 1 3 ? -6.356 8.001 4.322 1.00 85.92 3 A 1 ATOM 25 C CE1 . PHE A 1 3 ? -7.466 8.924 1.965 1.00 84.61 3 A 1 ATOM 26 C CE2 . PHE A 1 3 ? -5.883 9.173 3.743 1.00 84.11 3 A 1 ATOM 27 C CZ . PHE A 1 3 ? -6.442 9.636 2.562 1.00 82.61 3 A 1 ATOM 28 N N . SER A 1 4 ? -6.264 3.357 5.238 1.00 95.75 4 A 1 ATOM 29 C CA . SER A 1 4 ? -5.123 2.772 5.940 1.00 96.64 4 A 1 ATOM 30 C C . SER A 1 4 ? -4.238 1.976 4.987 1.00 97.59 4 A 1 ATOM 31 O O . SER A 1 4 ? -3.017 1.947 5.124 1.00 96.72 4 A 1 ATOM 32 C CB . SER A 1 4 ? -5.613 1.878 7.073 1.00 94.66 4 A 1 ATOM 33 O OG . SER A 1 4 ? -4.564 1.565 7.945 1.00 82.74 4 A 1 ATOM 34 N N . ARG A 1 5 ? -4.855 1.345 4.001 1.00 96.30 5 A 1 ATOM 35 C CA . ARG A 1 5 ? -4.140 0.546 3.012 1.00 97.53 5 A 1 ATOM 36 C C . ARG A 1 5 ? -3.343 1.436 2.065 1.00 98.26 5 A 1 ATOM 37 O O . ARG A 1 5 ? -2.229 1.096 1.672 1.00 98.07 5 A 1 ATOM 38 C CB . ARG A 1 5 ? -5.132 -0.311 2.225 1.00 97.21 5 A 1 ATOM 39 C CG . ARG A 1 5 ? -4.651 -1.735 2.049 1.00 93.02 5 A 1 ATOM 40 C CD . ARG A 1 5 ? -5.577 -2.504 1.135 1.00 89.80 5 A 1 ATOM 41 N NE . ARG A 1 5 ? -5.024 -3.813 0.794 1.00 85.16 5 A 1 ATOM 42 C CZ . ARG A 1 5 ? -5.571 -4.647 -0.077 1.00 83.08 5 A 1 ATOM 43 N NH1 . ARG A 1 5 ? -6.698 -4.340 -0.693 1.00 76.61 5 A 1 ATOM 44 N NH2 . ARG A 1 5 ? -4.988 -5.806 -0.337 1.00 75.99 5 A 1 ATOM 45 N N . VAL A 1 6 ? -3.927 2.553 1.703 1.00 97.88 6 A 1 ATOM 46 C CA . VAL A 1 6 ? -3.279 3.503 0.805 1.00 98.09 6 A 1 ATOM 47 C C . VAL A 1 6 ? -2.046 4.116 1.463 1.00 98.30 6 A 1 ATOM 48 O O . VAL A 1 6 ? -1.021 4.326 0.812 1.00 98.09 6 A 1 ATOM 49 C CB . VAL A 1 6 ? -4.262 4.605 0.373 1.00 97.69 6 A 1 ATOM 50 C CG1 . VAL A 1 6 ? -3.606 5.559 -0.608 1.00 95.76 6 A 1 ATOM 51 C CG2 . VAL A 1 6 ? -5.504 3.990 -0.251 1.00 95.91 6 A 1 ATOM 52 N N . MET A 1 7 ? -2.151 4.389 2.744 1.00 97.79 7 A 1 ATOM 53 C CA . MET A 1 7 ? -1.038 4.962 3.498 1.00 97.86 7 A 1 ATOM 54 C C . MET A 1 7 ? 0.149 4.002 3.551 1.00 98.19 7 A 1 ATOM 55 O O . MET A 1 7 ? 1.299 4.425 3.449 1.00 98.05 7 A 1 ATOM 56 C CB . MET A 1 7 ? -1.489 5.310 4.916 1.00 97.57 7 A 1 ATOM 57 C CG . MET A 1 7 ? -1.948 6.745 5.057 1.00 91.79 7 A 1 ATOM 58 S SD . MET A 1 7 ? -1.514 7.409 6.657 1.00 87.41 7 A 1 ATOM 59 C CE . MET A 1 7 ? -2.245 9.032 6.550 1.00 77.51 7 A 1 ATOM 60 N N . GLN A 1 8 ? -0.149 2.724 3.692 1.00 97.85 8 A 1 ATOM 61 C CA . GLN A 1 8 ? 0.893 1.707 3.745 1.00 97.99 8 A 1 ATOM 62 C C . GLN A 1 8 ? 1.573 1.553 2.389 1.00 98.30 8 A 1 ATOM 63 O O . GLN A 1 8 ? 2.795 1.446 2.313 1.00 98.07 8 A 1 ATOM 64 C CB . GLN A 1 8 ? 0.301 0.368 4.182 1.00 97.73 8 A 1 ATOM 65 C CG . GLN A 1 8 ? 0.393 0.152 5.681 1.00 94.26 8 A 1 ATOM 66 C CD . GLN A 1 8 ? -0.012 -1.249 6.077 1.00 92.48 8 A 1 ATOM 67 O OE1 . GLN A 1 8 ? -0.595 -1.990 5.288 1.00 88.52 8 A 1 ATOM 68 N NE2 . GLN A 1 8 ? 0.285 -1.642 7.298 1.00 87.33 8 A 1 ATOM 69 N N . LEU A 1 9 ? 0.784 1.553 1.333 1.00 97.64 9 A 1 ATOM 70 C CA . LEU A 1 9 ? 1.310 1.423 -0.019 1.00 97.54 9 A 1 ATOM 71 C C . LEU A 1 9 ? 2.240 2.576 -0.369 1.00 97.99 9 A 1 ATOM 72 O O . LEU A 1 9 ? 3.260 2.376 -1.028 1.00 97.79 9 A 1 ATOM 73 C CB . LEU A 1 9 ? 0.152 1.367 -1.013 1.00 97.29 9 A 1 ATOM 74 C CG . LEU A 1 9 ? -0.388 -0.037 -1.244 1.00 93.15 9 A 1 ATOM 75 C CD1 . LEU A 1 9 ? -1.847 0.005 -1.652 1.00 91.78 9 A 1 ATOM 76 C CD2 . LEU A 1 9 ? 0.430 -0.752 -2.302 1.00 92.07 9 A 1 ATOM 77 N N . ALA A 1 10 ? 1.879 3.763 0.064 1.00 97.93 10 A 1 ATOM 78 C CA . ALA A 1 10 ? 2.687 4.946 -0.206 1.00 97.95 10 A 1 ATOM 79 C C . ALA A 1 10 ? 4.045 4.859 0.487 1.00 98.27 10 A 1 ATOM 80 O O . ALA A 1 10 ? 5.062 5.260 -0.081 1.00 97.97 10 A 1 ATOM 81 C CB . ALA A 1 10 ? 1.940 6.195 0.246 1.00 97.59 10 A 1 ATOM 82 N N . LEU A 1 11 ? 4.054 4.330 1.696 1.00 98.09 11 A 1 ATOM 83 C CA . LEU A 1 11 ? 5.285 4.193 2.467 1.00 98.18 11 A 1 ATOM 84 C C . LEU A 1 11 ? 6.171 3.096 1.899 1.00 98.44 11 A 1 ATOM 85 O O . LEU A 1 11 ? 7.377 3.287 1.734 1.00 98.21 11 A 1 ATOM 86 C CB . LEU A 1 11 ? 4.952 3.895 3.929 1.00 97.96 11 A 1 ATOM 87 C CG . LEU A 1 11 ? 6.128 4.071 4.887 1.00 94.84 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? 6.340 5.545 5.201 1.00 93.52 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? 5.893 3.294 6.167 1.00 94.09 11 A 1 ATOM 90 N N . ILE A 1 12 ? 5.569 1.956 1.587 1.00 98.30 12 A 1 ATOM 91 C CA . ILE A 1 12 ? 6.303 0.822 1.045 1.00 98.15 12 A 1 ATOM 92 C C . ILE A 1 12 ? 6.835 1.133 -0.347 1.00 98.28 12 A 1 ATOM 93 O O . ILE A 1 12 ? 7.968 0.780 -0.680 1.00 97.89 12 A 1 ATOM 94 C CB . ILE A 1 12 ? 5.413 -0.437 1.029 1.00 97.91 12 A 1 ATOM 95 C CG1 . ILE A 1 12 ? 5.090 -0.879 2.458 1.00 96.73 12 A 1 ATOM 96 C CG2 . ILE A 1 12 ? 6.106 -1.576 0.283 1.00 96.69 12 A 1 ATOM 97 C CD1 . ILE A 1 12 ? 3.902 -1.803 2.547 1.00 93.82 12 A 1 ATOM 98 N N . CYS A 1 13 ? 6.038 1.797 -1.151 1.00 98.44 13 A 1 ATOM 99 C CA . CYS A 1 13 ? 6.442 2.175 -2.500 1.00 98.40 13 A 1 ATOM 100 C C . CYS A 1 13 ? 7.691 3.054 -2.483 1.00 98.56 13 A 1 ATOM 101 O O . CYS A 1 13 ? 8.545 2.955 -3.359 1.00 98.11 13 A 1 ATOM 102 C CB . CYS A 1 13 ? 5.301 2.905 -3.212 1.00 97.86 13 A 1 ATOM 103 S SG . CYS A 1 13 ? 4.297 1.811 -4.228 1.00 93.74 13 A 1 ATOM 104 N N . ALA A 1 14 ? 7.767 3.917 -1.490 1.00 98.60 14 A 1 ATOM 105 C CA . ALA A 1 14 ? 8.911 4.813 -1.349 1.00 98.60 14 A 1 ATOM 106 C C . ALA A 1 14 ? 10.167 4.061 -0.904 1.00 98.68 14 A 1 ATOM 107 O O . ALA A 1 14 ? 11.281 4.428 -1.285 1.00 98.27 14 A 1 ATOM 108 C CB . ALA A 1 14 ? 8.574 5.920 -0.357 1.00 98.31 14 A 1 ATOM 109 N N . VAL A 1 15 ? 9.984 3.020 -0.103 1.00 98.60 15 A 1 ATOM 110 C CA . VAL A 1 15 ? 11.095 2.209 0.395 1.00 98.51 15 A 1 ATOM 111 C C . VAL A 1 15 ? 11.508 1.149 -0.617 1.00 98.54 15 A 1 ATOM 112 O O . VAL A 1 15 ? 12.697 0.851 -0.767 1.00 97.85 15 A 1 ATOM 113 C CB . VAL A 1 15 ? 10.730 1.556 1.741 1.00 98.10 15 A 1 ATOM 114 C CG1 . VAL A 1 15 ? 11.885 0.717 2.269 1.00 96.08 15 A 1 ATOM 115 C CG2 . VAL A 1 15 ? 10.361 2.608 2.771 1.00 96.12 15 A 1 ATOM 116 N N . THR A 1 16 ? 10.528 0.591 -1.309 1.00 97.89 16 A 1 ATOM 117 C CA . THR A 1 16 ? 10.777 -0.452 -2.302 1.00 97.62 16 A 1 ATOM 118 C C . THR A 1 16 ? 11.117 0.167 -3.652 1.00 97.39 16 A 1 ATOM 119 O O . THR A 1 16 ? 10.260 0.299 -4.527 1.00 95.49 16 A 1 ATOM 120 C CB . THR A 1 16 ? 9.565 -1.383 -2.438 1.00 96.59 16 A 1 ATOM 121 O OG1 . THR A 1 16 ? 8.394 -0.640 -2.704 1.00 92.75 16 A 1 ATOM 122 C CG2 . THR A 1 16 ? 9.369 -2.215 -1.190 1.00 92.36 16 A 1 ATOM 123 N N . CYS A 1 17 ? 12.372 0.528 -3.804 1.00 95.79 17 A 1 ATOM 124 C CA . CYS A 1 17 ? 12.859 1.139 -5.036 1.00 94.01 17 A 1 ATOM 125 C C . CYS A 1 17 ? 14.047 0.351 -5.588 1.00 92.15 17 A 1 ATOM 126 O O . CYS A 1 17 ? 14.221 0.305 -6.807 1.00 88.61 17 A 1 ATOM 127 C CB . CYS A 1 17 ? 13.229 2.604 -4.786 1.00 90.29 17 A 1 ATOM 128 S SG . CYS A 1 17 ? 11.833 3.731 -4.963 1.00 84.67 17 A 1 ATOM 129 O OXT . CYS A 1 17 ? 14.838 -0.204 -4.784 1.00 84.54 17 A 1 #