# 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_spkb22449 # _entry.id spkb22449 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 LYS 2 1 n SER 3 1 n PHE 4 1 n ALA 5 1 n THR 6 1 n THR 7 1 n VAL 8 1 n LEU 9 1 n LEU 10 1 n VAL 11 1 n THR 12 1 n PRO 13 1 n GLY 14 1 n ILE 15 1 n TYR 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 @ 2025-07-05 03:41:49)" _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 91.37 _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 80.45 1 1 A LYS 2 2 81.96 1 2 A SER 3 2 92.10 1 3 A PHE 4 2 91.43 1 4 A ALA 5 2 93.81 1 5 A THR 6 2 93.36 1 6 A THR 7 2 94.18 1 7 A VAL 8 2 95.32 1 8 A LEU 9 2 93.85 1 9 A LEU 10 2 94.34 1 10 A VAL 11 2 96.18 1 11 A THR 12 2 94.44 1 12 A PRO 13 2 95.04 1 13 A GLY 14 2 94.82 1 14 A ILE 15 2 93.08 1 15 A TYR 16 2 89.71 1 16 A ALA 17 2 84.96 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 LYS . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n TYR . 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 ? -4.337 12.386 -3.255 1.00 81.89 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.112 11.579 -3.389 1.00 86.83 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.412 10.089 -3.261 1.00 89.02 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.156 9.683 -2.376 1.00 84.22 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.097 11.958 -2.313 1.00 81.11 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.680 13.415 -2.364 1.00 79.96 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.520 13.838 -1.056 1.00 76.06 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.288 15.574 -1.385 1.00 64.52 1 A 1 ATOM 9 N N . LYS A 1 2 ? -2.835 9.280 -4.146 1.00 85.14 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -3.007 7.826 -4.100 1.00 89.42 2 A 1 ATOM 11 C C . LYS A 1 2 ? -1.771 7.151 -3.508 1.00 91.73 2 A 1 ATOM 12 O O . LYS A 1 2 ? -1.634 5.928 -3.574 1.00 91.06 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -3.285 7.274 -5.501 1.00 85.60 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -4.665 7.616 -6.032 1.00 79.75 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -4.968 6.841 -7.299 1.00 78.86 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -6.396 7.078 -7.757 1.00 71.58 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -6.615 8.492 -8.166 1.00 64.51 2 A 1 ATOM 18 N N . SER A 1 3 ? -0.869 7.934 -2.927 1.00 92.17 3 A 1 ATOM 19 C CA . SER A 1 3 ? 0.361 7.414 -2.331 1.00 94.29 3 A 1 ATOM 20 C C . SER A 1 3 ? 0.057 6.478 -1.167 1.00 96.06 3 A 1 ATOM 21 O O . SER A 1 3 ? 0.811 5.549 -0.893 1.00 95.54 3 A 1 ATOM 22 C CB . SER A 1 3 ? 1.245 8.561 -1.855 1.00 91.66 3 A 1 ATOM 23 O OG . SER A 1 3 ? 1.545 9.441 -2.928 1.00 82.87 3 A 1 ATOM 24 N N . PHE A 1 4 ? -1.063 6.716 -0.478 1.00 94.11 4 A 1 ATOM 25 C CA . PHE A 1 4 ? -1.472 5.879 0.644 1.00 94.86 4 A 1 ATOM 26 C C . PHE A 1 4 ? -1.773 4.458 0.193 1.00 96.16 4 A 1 ATOM 27 O O . PHE A 1 4 ? -1.306 3.494 0.797 1.00 95.28 4 A 1 ATOM 28 C CB . PHE A 1 4 ? -2.703 6.477 1.327 1.00 94.03 4 A 1 ATOM 29 C CG . PHE A 1 4 ? -3.188 5.659 2.495 1.00 91.63 4 A 1 ATOM 30 C CD1 . PHE A 1 4 ? -2.539 5.719 3.716 1.00 88.26 4 A 1 ATOM 31 C CD2 . PHE A 1 4 ? -4.287 4.829 2.366 1.00 89.05 4 A 1 ATOM 32 C CE1 . PHE A 1 4 ? -2.973 4.963 4.795 1.00 87.79 4 A 1 ATOM 33 C CE2 . PHE A 1 4 ? -4.729 4.062 3.440 1.00 87.42 4 A 1 ATOM 34 C CZ . PHE A 1 4 ? -4.070 4.134 4.657 1.00 87.19 4 A 1 ATOM 35 N N . ALA A 1 5 ? -2.560 4.319 -0.869 1.00 93.30 5 A 1 ATOM 36 C CA . ALA A 1 5 ? -2.917 3.000 -1.390 1.00 93.99 5 A 1 ATOM 37 C C . ALA A 1 5 ? -1.707 2.276 -1.969 1.00 94.91 5 A 1 ATOM 38 O O . ALA A 1 5 ? -1.584 1.059 -1.849 1.00 94.21 5 A 1 ATOM 39 C CB . ALA A 1 5 ? -3.998 3.131 -2.454 1.00 92.66 5 A 1 ATOM 40 N N . THR A 1 6 ? -0.807 3.028 -2.589 1.00 95.12 6 A 1 ATOM 41 C CA . THR A 1 6 ? 0.392 2.455 -3.196 1.00 94.97 6 A 1 ATOM 42 C C . THR A 1 6 ? 1.351 1.925 -2.138 1.00 95.56 6 A 1 ATOM 43 O O . THR A 1 6 ? 1.906 0.837 -2.280 1.00 94.85 6 A 1 ATOM 44 C CB . THR A 1 6 ? 1.127 3.490 -4.055 1.00 94.18 6 A 1 ATOM 45 O OG1 . THR A 1 6 ? 0.227 4.050 -5.014 1.00 89.91 6 A 1 ATOM 46 C CG2 . THR A 1 6 ? 2.296 2.853 -4.789 1.00 88.92 6 A 1 ATOM 47 N N . THR A 1 7 ? 1.555 2.684 -1.074 1.00 95.70 7 A 1 ATOM 48 C CA . THR A 1 7 ? 2.477 2.287 -0.012 1.00 95.64 7 A 1 ATOM 49 C C . THR A 1 7 ? 1.936 1.095 0.772 1.00 96.25 7 A 1 ATOM 50 O O . THR A 1 7 ? 2.703 0.262 1.252 1.00 95.23 7 A 1 ATOM 51 C CB . THR A 1 7 ? 2.771 3.452 0.946 1.00 95.05 7 A 1 ATOM 52 O OG1 . THR A 1 7 ? 3.845 3.091 1.824 1.00 91.03 7 A 1 ATOM 53 C CG2 . THR A 1 7 ? 1.562 3.809 1.773 1.00 90.39 7 A 1 ATOM 54 N N . VAL A 1 8 ? 0.615 1.002 0.895 1.00 96.26 8 A 1 ATOM 55 C CA . VAL A 1 8 ? -0.015 -0.105 1.610 1.00 96.21 8 A 1 ATOM 56 C C . VAL A 1 8 ? 0.206 -1.427 0.878 1.00 96.42 8 A 1 ATOM 57 O O . VAL A 1 8 ? 0.442 -2.465 1.495 1.00 95.69 8 A 1 ATOM 58 C CB . VAL A 1 8 ? -1.523 0.138 1.793 1.00 95.68 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? -2.219 -1.114 2.320 1.00 93.79 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? -1.755 1.295 2.747 1.00 93.18 8 A 1 ATOM 61 N N . LEU A 1 9 ? 0.140 -1.386 -0.449 1.00 96.30 9 A 1 ATOM 62 C CA . LEU A 1 9 ? 0.349 -2.583 -1.259 1.00 95.91 9 A 1 ATOM 63 C C . LEU A 1 9 ? 1.776 -3.106 -1.123 1.00 96.49 9 A 1 ATOM 64 O O . LEU A 1 9 ? 2.021 -4.307 -1.255 1.00 96.07 9 A 1 ATOM 65 C CB . LEU A 1 9 ? 0.056 -2.281 -2.729 1.00 95.48 9 A 1 ATOM 66 C CG . LEU A 1 9 ? -1.411 -2.009 -3.043 1.00 91.63 9 A 1 ATOM 67 C CD1 . LEU A 1 9 ? -1.568 -1.527 -4.480 1.00 89.13 9 A 1 ATOM 68 C CD2 . LEU A 1 9 ? -2.249 -3.258 -2.815 1.00 89.82 9 A 1 ATOM 69 N N . LEU A 1 10 ? 2.718 -2.203 -0.862 1.00 96.25 10 A 1 ATOM 70 C CA . LEU A 1 10 ? 4.119 -2.575 -0.713 1.00 96.04 10 A 1 ATOM 71 C C . LEU A 1 10 ? 4.443 -2.989 0.717 1.00 96.72 10 A 1 ATOM 72 O O . LEU A 1 10 ? 5.298 -3.845 0.941 1.00 96.25 10 A 1 ATOM 73 C CB . LEU A 1 10 ? 5.021 -1.410 -1.127 1.00 95.43 10 A 1 ATOM 74 C CG . LEU A 1 10 ? 4.935 -1.024 -2.607 1.00 92.11 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? 5.743 0.239 -2.877 1.00 90.71 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? 5.420 -2.161 -3.490 1.00 91.23 10 A 1 ATOM 77 N N . VAL A 1 11 ? 3.774 -2.375 1.677 1.00 97.16 11 A 1 ATOM 78 C CA . VAL A 1 11 ? 4.027 -2.663 3.087 1.00 97.09 11 A 1 ATOM 79 C C . VAL A 1 11 ? 3.403 -3.989 3.513 1.00 97.29 11 A 1 ATOM 80 O O . VAL A 1 11 ? 3.851 -4.623 4.464 1.00 96.45 11 A 1 ATOM 81 C CB . VAL A 1 11 ? 3.507 -1.519 3.987 1.00 96.40 11 A 1 ATOM 82 C CG1 . VAL A 1 11 ? 2.004 -1.631 4.191 1.00 94.23 11 A 1 ATOM 83 C CG2 . VAL A 1 11 ? 4.228 -1.510 5.318 1.00 94.64 11 A 1 ATOM 84 N N . THR A 1 12 ? 2.366 -4.413 2.802 1.00 96.57 12 A 1 ATOM 85 C CA . THR A 1 12 ? 1.687 -5.666 3.119 1.00 96.27 12 A 1 ATOM 86 C C . THR A 1 12 ? 2.545 -6.868 2.718 1.00 96.26 12 A 1 ATOM 87 O O . THR A 1 12 ? 2.939 -6.993 1.557 1.00 94.87 12 A 1 ATOM 88 C CB . THR A 1 12 ? 0.330 -5.772 2.406 1.00 95.11 12 A 1 ATOM 89 O OG1 . THR A 1 12 ? 0.444 -5.369 1.045 1.00 90.97 12 A 1 ATOM 90 C CG2 . THR A 1 12 ? -0.708 -4.916 3.100 1.00 91.00 12 A 1 ATOM 91 N N . PRO A 1 13 ? 2.841 -7.779 3.665 1.00 96.67 13 A 1 ATOM 92 C CA . PRO A 1 13 ? 3.688 -8.949 3.420 1.00 96.09 13 A 1 ATOM 93 C C . PRO A 1 13 ? 2.980 -10.041 2.616 1.00 96.40 13 A 1 ATOM 94 O O . PRO A 1 13 ? 2.622 -11.094 3.153 1.00 94.14 13 A 1 ATOM 95 C CB . PRO A 1 13 ? 4.030 -9.449 4.825 1.00 94.12 13 A 1 ATOM 96 C CG . PRO A 1 13 ? 2.879 -9.020 5.668 1.00 92.16 13 A 1 ATOM 97 C CD . PRO A 1 13 ? 2.415 -7.704 5.071 1.00 95.72 13 A 1 ATOM 98 N N . GLY A 1 14 ? 2.804 -9.798 1.319 1.00 94.84 14 A 1 ATOM 99 C CA . GLY A 1 14 ? 2.180 -10.790 0.454 1.00 94.63 14 A 1 ATOM 100 C C . GLY A 1 14 ? 0.698 -10.975 0.692 1.00 95.58 14 A 1 ATOM 101 O O . GLY A 1 14 ? 0.161 -12.056 0.453 1.00 94.23 14 A 1 ATOM 102 N N . ILE A 1 15 ? 0.040 -9.929 1.167 1.00 95.32 15 A 1 ATOM 103 C CA . ILE A 1 15 ? -1.399 -9.985 1.418 1.00 95.40 15 A 1 ATOM 104 C C . ILE A 1 15 ? -2.173 -9.730 0.131 1.00 95.80 15 A 1 ATOM 105 O O . ILE A 1 15 ? -3.002 -10.536 -0.286 1.00 94.71 15 A 1 ATOM 106 C CB . ILE A 1 15 ? -1.824 -8.972 2.489 1.00 94.57 15 A 1 ATOM 107 C CG1 . ILE A 1 15 ? -1.058 -9.209 3.796 1.00 91.81 15 A 1 ATOM 108 C CG2 . ILE A 1 15 ? -3.333 -9.061 2.726 1.00 90.37 15 A 1 ATOM 109 C CD1 . ILE A 1 15 ? -1.290 -10.591 4.380 1.00 86.62 15 A 1 ATOM 110 N N . TYR A 1 16 ? -1.897 -8.577 -0.478 1.00 94.07 16 A 1 ATOM 111 C CA . TYR A 1 16 ? -2.534 -8.207 -1.736 1.00 92.85 16 A 1 ATOM 112 C C . TYR A 1 16 ? -1.672 -8.606 -2.927 1.00 92.78 16 A 1 ATOM 113 O O . TYR A 1 16 ? -2.188 -9.000 -3.973 1.00 91.18 16 A 1 ATOM 114 C CB . TYR A 1 16 ? -2.796 -6.704 -1.767 1.00 91.49 16 A 1 ATOM 115 C CG . TYR A 1 16 ? -3.876 -6.268 -0.799 1.00 89.52 16 A 1 ATOM 116 C CD1 . TYR A 1 16 ? -3.573 -5.980 0.519 1.00 88.04 16 A 1 ATOM 117 C CD2 . TYR A 1 16 ? -5.191 -6.159 -1.219 1.00 87.72 16 A 1 ATOM 118 C CE1 . TYR A 1 16 ? -4.563 -5.595 1.406 1.00 86.89 16 A 1 ATOM 119 C CE2 . TYR A 1 16 ? -6.190 -5.770 -0.336 1.00 87.09 16 A 1 ATOM 120 C CZ . TYR A 1 16 ? -5.869 -5.489 0.975 1.00 87.96 16 A 1 ATOM 121 O OH . TYR A 1 16 ? -6.846 -5.107 1.849 1.00 86.99 16 A 1 ATOM 122 N N . ALA A 1 17 ? -0.352 -8.521 -2.746 1.00 90.58 17 A 1 ATOM 123 C CA . ALA A 1 17 ? 0.600 -8.868 -3.800 1.00 88.60 17 A 1 ATOM 124 C C . ALA A 1 17 ? 1.083 -10.297 -3.627 1.00 85.97 17 A 1 ATOM 125 O O . ALA A 1 17 ? 2.046 -10.529 -2.876 1.00 82.85 17 A 1 ATOM 126 C CB . ALA A 1 17 ? 1.766 -7.899 -3.800 1.00 84.36 17 A 1 ATOM 127 O OXT . ALA A 1 17 ? 0.475 -11.196 -4.230 1.00 77.42 17 A 1 #