# 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_spkb24208 # _entry.id spkb24208 # 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" "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" "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" "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 PHE 2 1 n SER 3 1 n ARG 4 1 n ILE 5 1 n ALA 6 1 n LEU 7 1 n LEU 8 1 n PRO 9 1 n ALA 10 1 n PHE 11 1 n LEU 12 1 n PRO 13 1 n VAL 14 1 n ALA 15 1 n LEU 16 1 n ALA 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 02:47:14)" _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 89.30 _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 81.56 1 1 A PHE 2 2 79.38 1 2 A SER 3 2 86.88 1 3 A ARG 4 2 83.91 1 4 A ILE 5 2 86.77 1 5 A ALA 6 2 91.79 1 6 A LEU 7 2 89.06 1 7 A LEU 8 2 90.70 1 8 A PRO 9 2 93.70 1 9 A ALA 10 2 94.91 1 10 A PHE 11 2 90.76 1 11 A LEU 12 2 92.26 1 12 A PRO 13 2 95.65 1 13 A VAL 14 2 95.16 1 14 A ALA 15 2 96.34 1 15 A LEU 16 2 92.75 1 16 A ALA 17 2 88.78 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 PHE . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n PRO . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n ALA . 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 ? -3.479 4.491 13.114 1.00 83.00 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.598 4.629 11.944 1.00 86.09 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.276 4.081 10.686 1.00 88.38 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.825 3.108 10.088 1.00 86.78 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.293 3.870 12.199 1.00 81.83 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.467 4.510 13.303 1.00 78.03 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.291 3.281 14.366 1.00 77.90 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.824 4.290 15.732 1.00 70.44 1 A 1 ATOM 9 N N . PHE A 1 2 ? -4.348 4.713 10.281 1.00 81.28 2 A 1 ATOM 10 C CA . PHE A 1 2 ? -5.104 4.290 9.106 1.00 83.12 2 A 1 ATOM 11 C C . PHE A 1 2 ? -4.321 4.550 7.820 1.00 87.03 2 A 1 ATOM 12 O O . PHE A 1 2 ? -4.547 3.900 6.803 1.00 84.80 2 A 1 ATOM 13 C CB . PHE A 1 2 ? -6.434 5.047 9.055 1.00 81.13 2 A 1 ATOM 14 C CG . PHE A 1 2 ? -7.374 4.632 10.150 1.00 78.32 2 A 1 ATOM 15 C CD1 . PHE A 1 2 ? -7.322 5.236 11.390 1.00 76.58 2 A 1 ATOM 16 C CD2 . PHE A 1 2 ? -8.315 3.634 9.928 1.00 75.46 2 A 1 ATOM 17 C CE1 . PHE A 1 2 ? -8.189 4.847 12.405 1.00 75.62 2 A 1 ATOM 18 C CE2 . PHE A 1 2 ? -9.187 3.244 10.935 1.00 75.00 2 A 1 ATOM 19 C CZ . PHE A 1 2 ? -9.124 3.853 12.181 1.00 74.82 2 A 1 ATOM 20 N N . SER A 1 3 ? -3.403 5.491 7.849 1.00 88.08 3 A 1 ATOM 21 C CA . SER A 1 3 ? -2.588 5.827 6.678 1.00 89.34 3 A 1 ATOM 22 C C . SER A 1 3 ? -1.658 4.680 6.290 1.00 90.90 3 A 1 ATOM 23 O O . SER A 1 3 ? -1.459 4.406 5.109 1.00 88.60 3 A 1 ATOM 24 C CB . SER A 1 3 ? -1.765 7.087 6.968 1.00 86.45 3 A 1 ATOM 25 O OG . SER A 1 3 ? -0.997 6.931 8.136 1.00 77.91 3 A 1 ATOM 26 N N . ARG A 1 4 ? -1.104 3.993 7.274 1.00 89.77 4 A 1 ATOM 27 C CA . ARG A 1 4 ? -0.185 2.876 7.023 1.00 91.81 4 A 1 ATOM 28 C C . ARG A 1 4 ? -0.921 1.636 6.524 1.00 93.54 4 A 1 ATOM 29 O O . ARG A 1 4 ? -0.466 0.971 5.597 1.00 92.41 4 A 1 ATOM 30 C CB . ARG A 1 4 ? 0.582 2.535 8.309 1.00 90.08 4 A 1 ATOM 31 C CG . ARG A 1 4 ? 1.846 3.364 8.466 1.00 85.15 4 A 1 ATOM 32 C CD . ARG A 1 4 ? 2.727 2.798 9.568 1.00 84.02 4 A 1 ATOM 33 N NE . ARG A 1 4 ? 4.119 3.220 9.405 1.00 78.85 4 A 1 ATOM 34 C CZ . ARG A 1 4 ? 4.564 4.439 9.672 1.00 77.08 4 A 1 ATOM 35 N NH1 . ARG A 1 4 ? 3.739 5.375 10.106 1.00 69.41 4 A 1 ATOM 36 N NH2 . ARG A 1 4 ? 5.844 4.730 9.495 1.00 70.86 4 A 1 ATOM 37 N N . ILE A 1 5 ? -2.043 1.334 7.119 1.00 89.98 5 A 1 ATOM 38 C CA . ILE A 1 5 ? -2.825 0.159 6.741 1.00 89.62 5 A 1 ATOM 39 C C . ILE A 1 5 ? -3.347 0.265 5.306 1.00 91.52 5 A 1 ATOM 40 O O . ILE A 1 5 ? -3.634 -0.746 4.669 1.00 90.10 5 A 1 ATOM 41 C CB . ILE A 1 5 ? -4.007 -0.029 7.707 1.00 88.66 5 A 1 ATOM 42 C CG1 . ILE A 1 5 ? -4.903 1.202 7.702 1.00 83.93 5 A 1 ATOM 43 C CG2 . ILE A 1 5 ? -3.495 -0.311 9.112 1.00 83.24 5 A 1 ATOM 44 C CD1 . ILE A 1 5 ? -6.307 0.912 8.186 1.00 77.07 5 A 1 ATOM 45 N N . ALA A 1 6 ? -3.478 1.460 4.809 1.00 91.79 6 A 1 ATOM 46 C CA . ALA A 1 6 ? -3.988 1.694 3.459 1.00 91.67 6 A 1 ATOM 47 C C . ALA A 1 6 ? -2.882 2.079 2.476 1.00 93.13 6 A 1 ATOM 48 O O . ALA A 1 6 ? -3.055 1.962 1.265 1.00 91.90 6 A 1 ATOM 49 C CB . ALA A 1 6 ? -5.047 2.789 3.497 1.00 90.47 6 A 1 ATOM 50 N N . LEU A 1 7 ? -1.757 2.517 2.984 1.00 90.57 7 A 1 ATOM 51 C CA . LEU A 1 7 ? -0.641 2.933 2.138 1.00 90.79 7 A 1 ATOM 52 C C . LEU A 1 7 ? 0.079 1.733 1.525 1.00 92.55 7 A 1 ATOM 53 O O . LEU A 1 7 ? 0.373 1.719 0.329 1.00 91.07 7 A 1 ATOM 54 C CB . LEU A 1 7 ? 0.349 3.768 2.959 1.00 90.55 7 A 1 ATOM 55 C CG . LEU A 1 7 ? -0.072 5.220 3.170 1.00 87.07 7 A 1 ATOM 56 C CD1 . LEU A 1 7 ? 0.776 5.865 4.258 1.00 85.32 7 A 1 ATOM 57 C CD2 . LEU A 1 7 ? 0.075 6.006 1.871 1.00 84.57 7 A 1 ATOM 58 N N . LEU A 1 8 ? 0.369 0.730 2.337 1.00 93.40 8 A 1 ATOM 59 C CA . LEU A 1 8 ? 1.063 -0.469 1.864 1.00 92.95 8 A 1 ATOM 60 C C . LEU A 1 8 ? 0.251 -1.240 0.820 1.00 94.01 8 A 1 ATOM 61 O O . LEU A 1 8 ? 0.742 -1.502 -0.279 1.00 93.26 8 A 1 ATOM 62 C CB . LEU A 1 8 ? 1.404 -1.371 3.055 1.00 92.36 8 A 1 ATOM 63 C CG . LEU A 1 8 ? 2.827 -1.187 3.565 1.00 88.16 8 A 1 ATOM 64 C CD1 . LEU A 1 8 ? 2.889 -1.402 5.069 1.00 86.21 8 A 1 ATOM 65 C CD2 . LEU A 1 8 ? 3.757 -2.148 2.855 1.00 85.24 8 A 1 ATOM 66 N N . PRO A 1 9 ? -0.982 -1.616 1.140 1.00 94.67 9 A 1 ATOM 67 C CA . PRO A 1 9 ? -1.825 -2.380 0.214 1.00 94.21 9 A 1 ATOM 68 C C . PRO A 1 9 ? -2.415 -1.533 -0.909 1.00 95.40 9 A 1 ATOM 69 O O . PRO A 1 9 ? -3.090 -2.058 -1.788 1.00 94.71 9 A 1 ATOM 70 C CB . PRO A 1 9 ? -2.935 -2.926 1.126 1.00 92.51 9 A 1 ATOM 71 C CG . PRO A 1 9 ? -3.054 -1.895 2.199 1.00 90.85 9 A 1 ATOM 72 C CD . PRO A 1 9 ? -1.641 -1.399 2.430 1.00 93.55 9 A 1 ATOM 73 N N . ALA A 1 10 ? -2.164 -0.257 -0.901 1.00 94.71 10 A 1 ATOM 74 C CA . ALA A 1 10 ? -2.701 0.651 -1.914 1.00 95.00 10 A 1 ATOM 75 C C . ALA A 1 10 ? -1.934 0.547 -3.231 1.00 96.11 10 A 1 ATOM 76 O O . ALA A 1 10 ? -2.489 0.788 -4.301 1.00 94.75 10 A 1 ATOM 77 C CB . ALA A 1 10 ? -2.659 2.086 -1.397 1.00 94.00 10 A 1 ATOM 78 N N . PHE A 1 11 ? -0.664 0.156 -3.164 1.00 93.84 11 A 1 ATOM 79 C CA . PHE A 1 11 ? 0.177 0.054 -4.358 1.00 93.96 11 A 1 ATOM 80 C C . PHE A 1 11 ? 0.139 -1.350 -4.964 1.00 95.61 11 A 1 ATOM 81 O O . PHE A 1 11 ? 0.371 -1.517 -6.163 1.00 94.44 11 A 1 ATOM 82 C CB . PHE A 1 11 ? 1.620 0.427 -4.006 1.00 92.86 11 A 1 ATOM 83 C CG . PHE A 1 11 ? 2.336 -0.653 -3.234 1.00 90.67 11 A 1 ATOM 84 C CD1 . PHE A 1 11 ? 3.050 -1.638 -3.910 1.00 88.09 11 A 1 ATOM 85 C CD2 . PHE A 1 11 ? 2.288 -0.695 -1.853 1.00 88.40 11 A 1 ATOM 86 C CE1 . PHE A 1 11 ? 3.708 -2.644 -3.214 1.00 87.29 11 A 1 ATOM 87 C CE2 . PHE A 1 11 ? 2.939 -1.704 -1.147 1.00 86.29 11 A 1 ATOM 88 C CZ . PHE A 1 11 ? 3.652 -2.677 -1.833 1.00 86.91 11 A 1 ATOM 89 N N . LEU A 1 12 ? -0.125 -2.341 -4.150 1.00 94.36 12 A 1 ATOM 90 C CA . LEU A 1 12 ? -0.168 -3.726 -4.614 1.00 94.52 12 A 1 ATOM 91 C C . LEU A 1 12 ? -1.232 -3.941 -5.693 1.00 95.78 12 A 1 ATOM 92 O O . LEU A 1 12 ? -0.926 -4.457 -6.770 1.00 95.43 12 A 1 ATOM 93 C CB . LEU A 1 12 ? -0.423 -4.660 -3.427 1.00 93.75 12 A 1 ATOM 94 C CG . LEU A 1 12 ? -0.081 -6.111 -3.721 1.00 89.62 12 A 1 ATOM 95 C CD1 . LEU A 1 12 ? 1.419 -6.288 -3.870 1.00 87.75 12 A 1 ATOM 96 C CD2 . LEU A 1 12 ? -0.618 -7.004 -2.607 1.00 86.85 12 A 1 ATOM 97 N N . PRO A 1 13 ? -2.477 -3.564 -5.430 1.00 96.47 13 A 1 ATOM 98 C CA . PRO A 1 13 ? -3.559 -3.732 -6.410 1.00 96.16 13 A 1 ATOM 99 C C . PRO A 1 13 ? -3.364 -2.875 -7.656 1.00 96.63 13 A 1 ATOM 100 O O . PRO A 1 13 ? -3.855 -3.209 -8.733 1.00 95.61 13 A 1 ATOM 101 C CB . PRO A 1 13 ? -4.813 -3.296 -5.636 1.00 94.72 13 A 1 ATOM 102 C CG . PRO A 1 13 ? -4.294 -2.372 -4.585 1.00 93.93 13 A 1 ATOM 103 C CD . PRO A 1 13 ? -2.949 -2.934 -4.194 1.00 96.05 13 A 1 ATOM 104 N N . VAL A 1 14 ? -2.656 -1.797 -7.529 1.00 96.72 14 A 1 ATOM 105 C CA . VAL A 1 14 ? -2.398 -0.894 -8.652 1.00 96.42 14 A 1 ATOM 106 C C . VAL A 1 14 ? -1.420 -1.522 -9.637 1.00 96.90 14 A 1 ATOM 107 O O . VAL A 1 14 ? -1.523 -1.321 -10.851 1.00 96.06 14 A 1 ATOM 108 C CB . VAL A 1 14 ? -1.827 0.442 -8.151 1.00 95.27 14 A 1 ATOM 109 C CG1 . VAL A 1 14 ? -1.502 1.356 -9.323 1.00 92.10 14 A 1 ATOM 110 C CG2 . VAL A 1 14 ? -2.804 1.112 -7.208 1.00 92.62 14 A 1 ATOM 111 N N . ALA A 1 15 ? -0.464 -2.283 -9.118 1.00 96.70 15 A 1 ATOM 112 C CA . ALA A 1 15 ? 0.540 -2.937 -9.952 1.00 96.47 15 A 1 ATOM 113 C C . ALA A 1 15 ? -0.064 -4.096 -10.742 1.00 96.80 15 A 1 ATOM 114 O O . ALA A 1 15 ? 0.400 -4.417 -11.836 1.00 95.86 15 A 1 ATOM 115 C CB . ALA A 1 15 ? 1.692 -3.438 -9.082 1.00 95.87 15 A 1 ATOM 116 N N . LEU A 1 16 ? -1.097 -4.724 -10.200 1.00 96.28 16 A 1 ATOM 117 C CA . LEU A 1 16 ? -1.766 -5.848 -10.853 1.00 95.58 16 A 1 ATOM 118 C C . LEU A 1 16 ? -2.559 -5.382 -12.068 1.00 95.90 16 A 1 ATOM 119 O O . LEU A 1 16 ? -2.720 -6.112 -13.045 1.00 94.63 16 A 1 ATOM 120 C CB . LEU A 1 16 ? -2.688 -6.557 -9.853 1.00 94.54 16 A 1 ATOM 121 C CG . LEU A 1 16 ? -2.134 -7.875 -9.331 1.00 91.41 16 A 1 ATOM 122 C CD1 . LEU A 1 16 ? -1.958 -8.860 -10.468 1.00 88.07 16 A 1 ATOM 123 C CD2 . LEU A 1 16 ? -0.816 -7.645 -8.620 1.00 85.60 16 A 1 ATOM 124 N N . ALA A 1 17 ? -3.066 -4.170 -12.000 1.00 93.76 17 A 1 ATOM 125 C CA . ALA A 1 17 ? -3.858 -3.606 -13.090 1.00 91.97 17 A 1 ATOM 126 C C . ALA A 1 17 ? -3.025 -2.666 -13.966 1.00 90.34 17 A 1 ATOM 127 O O . ALA A 1 17 ? -1.977 -2.188 -13.501 1.00 87.04 17 A 1 ATOM 128 C CB . ALA A 1 17 ? -5.068 -2.876 -12.521 1.00 88.39 17 A 1 ATOM 129 O OXT . ALA A 1 17 ? -3.420 -2.381 -15.102 1.00 81.16 17 A 1 #