# 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_spkb27274 # _entry.id spkb27274 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "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" "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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[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" "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 ILE 2 1 n ARG 3 1 n GLN 4 1 n ILE 5 1 n ILE 6 1 n LEU 7 1 n ILE 8 1 n VAL 9 1 n SER 10 1 n LEU 11 1 n ILE 12 1 n GLY 13 1 n ILE 14 1 n SER 15 1 n ASN 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 06:09:42)" _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 95.03 _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 91.77 1 1 A ILE 2 2 95.76 1 2 A ARG 3 2 89.67 1 3 A GLN 4 2 93.71 1 4 A ILE 5 2 96.96 1 5 A ILE 6 2 97.25 1 6 A LEU 7 2 95.48 1 7 A ILE 8 2 96.57 1 8 A VAL 9 2 97.54 1 9 A SER 10 2 97.22 1 10 A LEU 11 2 95.83 1 11 A ILE 12 2 97.15 1 12 A GLY 13 2 97.91 1 13 A ILE 14 2 95.87 1 14 A SER 15 2 95.80 1 15 A ASN 16 2 93.39 1 16 A ALA 17 2 91.45 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 ILE . 2 A 2 A 3 1 n ARG . 3 A 3 A 4 1 n GLN . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ILE . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n ASN . 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 ? 2.693 4.930 14.429 1.00 96.96 1 A 1 ATOM 2 C CA . MET A 1 1 ? 2.974 5.149 12.998 1.00 97.43 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.930 4.446 12.132 1.00 97.84 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.264 3.685 11.221 1.00 96.83 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.372 4.624 12.642 1.00 94.83 1 A 1 ATOM 6 C CG . MET A 1 1 ? 5.475 5.338 13.394 1.00 86.80 1 A 1 ATOM 7 S SD . MET A 1 1 ? 7.104 4.668 13.026 1.00 85.60 1 A 1 ATOM 8 C CE . MET A 1 1 ? 8.129 5.739 14.018 1.00 77.85 1 A 1 ATOM 9 N N . ILE A 1 2 ? 0.652 4.708 12.440 1.00 97.68 2 A 1 ATOM 10 C CA . ILE A 1 2 ? -0.449 4.066 11.731 1.00 98.00 2 A 1 ATOM 11 C C . ILE A 1 2 ? -0.578 4.609 10.313 1.00 98.25 2 A 1 ATOM 12 O O . ILE A 1 2 ? -0.806 3.863 9.358 1.00 97.85 2 A 1 ATOM 13 C CB . ILE A 1 2 ? -1.766 4.272 12.490 1.00 97.51 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? -1.629 3.806 13.945 1.00 94.60 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? -2.900 3.537 11.785 1.00 93.54 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? -1.222 2.353 14.066 1.00 88.67 2 A 1 ATOM 17 N N . ARG A 1 3 ? -0.432 5.929 10.168 1.00 98.28 3 A 1 ATOM 18 C CA . ARG A 1 3 ? -0.565 6.576 8.865 1.00 98.36 3 A 1 ATOM 19 C C . ARG A 1 3 ? 0.506 6.088 7.892 1.00 98.48 3 A 1 ATOM 20 O O . ARG A 1 3 ? 0.262 5.966 6.696 1.00 98.02 3 A 1 ATOM 21 C CB . ARG A 1 3 ? -0.489 8.097 9.011 1.00 97.89 3 A 1 ATOM 22 C CG . ARG A 1 3 ? -0.843 8.808 7.717 1.00 93.36 3 A 1 ATOM 23 C CD . ARG A 1 3 ? -0.814 10.317 7.891 1.00 90.98 3 A 1 ATOM 24 N NE . ARG A 1 3 ? 0.547 10.799 8.136 1.00 83.81 3 A 1 ATOM 25 C CZ . ARG A 1 3 ? 0.867 12.073 8.338 1.00 81.07 3 A 1 ATOM 26 N NH1 . ARG A 1 3 ? -0.064 13.007 8.332 1.00 73.68 3 A 1 ATOM 27 N NH2 . ARG A 1 3 ? 2.125 12.417 8.549 1.00 72.48 3 A 1 ATOM 28 N N . GLN A 1 4 ? 1.685 5.789 8.410 1.00 98.43 4 A 1 ATOM 29 C CA . GLN A 1 4 ? 2.785 5.304 7.578 1.00 98.51 4 A 1 ATOM 30 C C . GLN A 1 4 ? 2.419 3.985 6.909 1.00 98.67 4 A 1 ATOM 31 O O . GLN A 1 4 ? 2.777 3.732 5.758 1.00 98.20 4 A 1 ATOM 32 C CB . GLN A 1 4 ? 4.048 5.132 8.421 1.00 98.18 4 A 1 ATOM 33 C CG . GLN A 1 4 ? 4.576 6.438 8.984 1.00 94.87 4 A 1 ATOM 34 C CD . GLN A 1 4 ? 4.970 7.413 7.891 1.00 90.68 4 A 1 ATOM 35 O OE1 . GLN A 1 4 ? 4.210 8.301 7.539 1.00 83.99 4 A 1 ATOM 36 N NE2 . GLN A 1 4 ? 6.146 7.240 7.340 1.00 81.84 4 A 1 ATOM 37 N N . ILE A 1 5 ? 1.689 3.138 7.629 1.00 98.44 5 A 1 ATOM 38 C CA . ILE A 1 5 ? 1.247 1.850 7.103 1.00 98.49 5 A 1 ATOM 39 C C . ILE A 1 5 ? 0.320 2.052 5.913 1.00 98.56 5 A 1 ATOM 40 O O . ILE A 1 5 ? 0.417 1.356 4.903 1.00 98.31 5 A 1 ATOM 41 C CB . ILE A 1 5 ? 0.535 1.033 8.192 1.00 98.33 5 A 1 ATOM 42 C CG1 . ILE A 1 5 ? 1.455 0.849 9.408 1.00 96.12 5 A 1 ATOM 43 C CG2 . ILE A 1 5 ? 0.099 -0.319 7.639 1.00 95.80 5 A 1 ATOM 44 C CD1 . ILE A 1 5 ? 2.748 0.131 9.073 1.00 91.63 5 A 1 ATOM 45 N N . ILE A 1 6 ? -0.583 3.009 6.037 1.00 98.60 6 A 1 ATOM 46 C CA . ILE A 1 6 ? -1.536 3.309 4.972 1.00 98.51 6 A 1 ATOM 47 C C . ILE A 1 6 ? -0.805 3.764 3.712 1.00 98.48 6 A 1 ATOM 48 O O . ILE A 1 6 ? -1.153 3.368 2.597 1.00 98.32 6 A 1 ATOM 49 C CB . ILE A 1 6 ? -2.533 4.389 5.424 1.00 98.44 6 A 1 ATOM 50 C CG1 . ILE A 1 6 ? -3.324 3.902 6.640 1.00 97.17 6 A 1 ATOM 51 C CG2 . ILE A 1 6 ? -3.479 4.749 4.279 1.00 96.75 6 A 1 ATOM 52 C CD1 . ILE A 1 6 ? -4.173 4.984 7.277 1.00 91.69 6 A 1 ATOM 53 N N . LEU A 1 7 ? 0.218 4.586 3.886 1.00 98.46 7 A 1 ATOM 54 C CA . LEU A 1 7 ? 0.996 5.088 2.756 1.00 98.39 7 A 1 ATOM 55 C C . LEU A 1 7 ? 1.710 3.951 2.030 1.00 98.47 7 A 1 ATOM 56 O O . LEU A 1 7 ? 1.731 3.900 0.800 1.00 98.34 7 A 1 ATOM 57 C CB . LEU A 1 7 ? 2.021 6.114 3.243 1.00 98.19 7 A 1 ATOM 58 C CG . LEU A 1 7 ? 1.408 7.394 3.805 1.00 92.08 7 A 1 ATOM 59 C CD1 . LEU A 1 7 ? 2.486 8.266 4.440 1.00 89.55 7 A 1 ATOM 60 C CD2 . LEU A 1 7 ? 0.695 8.168 2.704 1.00 90.37 7 A 1 ATOM 61 N N . ILE A 1 8 ? 2.279 3.035 2.793 1.00 98.37 8 A 1 ATOM 62 C CA . ILE A 1 8 ? 2.993 1.895 2.227 1.00 98.31 8 A 1 ATOM 63 C C . ILE A 1 8 ? 2.030 0.985 1.475 1.00 98.37 8 A 1 ATOM 64 O O . ILE A 1 8 ? 2.307 0.554 0.352 1.00 98.11 8 A 1 ATOM 65 C CB . ILE A 1 8 ? 3.718 1.098 3.329 1.00 98.14 8 A 1 ATOM 66 C CG1 . ILE A 1 8 ? 4.796 1.966 3.986 1.00 96.11 8 A 1 ATOM 67 C CG2 . ILE A 1 8 ? 4.341 -0.168 2.744 1.00 95.64 8 A 1 ATOM 68 C CD1 . ILE A 1 8 ? 5.352 1.364 5.263 1.00 89.51 8 A 1 ATOM 69 N N . VAL A 1 9 ? 0.890 0.686 2.091 1.00 98.48 9 A 1 ATOM 70 C CA . VAL A 1 9 ? -0.119 -0.174 1.472 1.00 98.37 9 A 1 ATOM 71 C C . VAL A 1 9 ? -0.639 0.457 0.186 1.00 98.39 9 A 1 ATOM 72 O O . VAL A 1 9 ? -0.876 -0.235 -0.808 1.00 98.03 9 A 1 ATOM 73 C CB . VAL A 1 9 ? -1.285 -0.435 2.440 1.00 98.00 9 A 1 ATOM 74 C CG1 . VAL A 1 9 ? -2.403 -1.205 1.754 1.00 95.60 9 A 1 ATOM 75 C CG2 . VAL A 1 9 ? -0.794 -1.206 3.653 1.00 95.94 9 A 1 ATOM 76 N N . SER A 1 10 ? -0.807 1.769 0.200 1.00 98.52 10 A 1 ATOM 77 C CA . SER A 1 10 ? -1.287 2.495 -0.971 1.00 98.42 10 A 1 ATOM 78 C C . SER A 1 10 ? -0.313 2.344 -2.138 1.00 98.48 10 A 1 ATOM 79 O O . SER A 1 10 ? -0.722 2.112 -3.273 1.00 97.94 10 A 1 ATOM 80 C CB . SER A 1 10 ? -1.470 3.973 -0.639 1.00 98.04 10 A 1 ATOM 81 O OG . SER A 1 10 ? -1.969 4.672 -1.754 1.00 91.91 10 A 1 ATOM 82 N N . LEU A 1 11 ? 0.969 2.454 -1.854 1.00 98.54 11 A 1 ATOM 83 C CA . LEU A 1 11 ? 2.001 2.322 -2.880 1.00 98.46 11 A 1 ATOM 84 C C . LEU A 1 11 ? 1.995 0.925 -3.484 1.00 98.52 11 A 1 ATOM 85 O O . LEU A 1 11 ? 2.083 0.760 -4.702 1.00 97.99 11 A 1 ATOM 86 C CB . LEU A 1 11 ? 3.376 2.623 -2.283 1.00 98.17 11 A 1 ATOM 87 C CG . LEU A 1 11 ? 4.526 2.540 -3.283 1.00 94.13 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? 4.357 3.586 -4.377 1.00 89.85 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? 5.858 2.731 -2.575 1.00 91.01 11 A 1 ATOM 90 N N . ILE A 1 12 ? 1.888 -0.084 -2.627 1.00 98.51 12 A 1 ATOM 91 C CA . ILE A 1 12 ? 1.858 -1.472 -3.073 1.00 98.34 12 A 1 ATOM 92 C C . ILE A 1 12 ? 0.608 -1.736 -3.902 1.00 98.35 12 A 1 ATOM 93 O O . ILE A 1 12 ? 0.663 -2.425 -4.923 1.00 97.90 12 A 1 ATOM 94 C CB . ILE A 1 12 ? 1.905 -2.428 -1.870 1.00 97.99 12 A 1 ATOM 95 C CG1 . ILE A 1 12 ? 3.217 -2.253 -1.106 1.00 96.37 12 A 1 ATOM 96 C CG2 . ILE A 1 12 ? 1.747 -3.874 -2.333 1.00 96.23 12 A 1 ATOM 97 C CD1 . ILE A 1 12 ? 3.242 -2.977 0.225 1.00 93.47 12 A 1 ATOM 98 N N . GLY A 1 13 ? -0.516 -1.189 -3.457 1.00 98.17 13 A 1 ATOM 99 C CA . GLY A 1 13 ? -1.777 -1.371 -4.166 1.00 97.99 13 A 1 ATOM 100 C C . GLY A 1 13 ? -1.728 -0.805 -5.572 1.00 98.12 13 A 1 ATOM 101 O O . GLY A 1 13 ? -2.181 -1.436 -6.525 1.00 97.35 13 A 1 ATOM 102 N N . ILE A 1 14 ? -1.168 0.387 -5.717 1.00 98.23 14 A 1 ATOM 103 C CA . ILE A 1 14 ? -1.047 1.029 -7.026 1.00 98.05 14 A 1 ATOM 104 C C . ILE A 1 14 ? -0.102 0.246 -7.926 1.00 98.10 14 A 1 ATOM 105 O O . ILE A 1 14 ? -0.357 0.080 -9.120 1.00 97.28 14 A 1 ATOM 106 C CB . ILE A 1 14 ? -0.543 2.474 -6.877 1.00 97.43 14 A 1 ATOM 107 C CG1 . ILE A 1 14 ? -1.574 3.315 -6.121 1.00 94.48 14 A 1 ATOM 108 C CG2 . ILE A 1 14 ? -0.262 3.081 -8.246 1.00 93.81 14 A 1 ATOM 109 C CD1 . ILE A 1 14 ? -1.032 4.655 -5.667 1.00 89.56 14 A 1 ATOM 110 N N . SER A 1 15 ? 0.990 -0.243 -7.358 1.00 97.78 15 A 1 ATOM 111 C CA . SER A 1 15 ? 1.968 -1.024 -8.110 1.00 97.62 15 A 1 ATOM 112 C C . SER A 1 15 ? 1.360 -2.332 -8.602 1.00 97.69 15 A 1 ATOM 113 O O . SER A 1 15 ? 1.646 -2.783 -9.712 1.00 96.25 15 A 1 ATOM 114 C CB . SER A 1 15 ? 3.190 -1.319 -7.247 1.00 96.58 15 A 1 ATOM 115 O OG . SER A 1 15 ? 4.147 -2.051 -7.981 1.00 88.87 15 A 1 ATOM 116 N N . ASN A 1 16 ? 0.526 -2.944 -7.771 1.00 96.60 16 A 1 ATOM 117 C CA . ASN A 1 16 ? -0.131 -4.205 -8.112 1.00 96.70 16 A 1 ATOM 118 C C . ASN A 1 16 ? -1.246 -3.999 -9.131 1.00 96.89 16 A 1 ATOM 119 O O . ASN A 1 16 ? -1.497 -4.862 -9.975 1.00 95.18 16 A 1 ATOM 120 C CB . ASN A 1 16 ? -0.704 -4.858 -6.852 1.00 95.67 16 A 1 ATOM 121 C CG . ASN A 1 16 ? -1.306 -6.209 -7.144 1.00 92.05 16 A 1 ATOM 122 O OD1 . ASN A 1 16 ? -2.511 -6.346 -7.287 1.00 87.60 16 A 1 ATOM 123 N ND2 . ASN A 1 16 ? -0.466 -7.225 -7.232 1.00 86.42 16 A 1 ATOM 124 N N . ALA A 1 17 ? -1.913 -2.870 -9.039 1.00 95.72 17 A 1 ATOM 125 C CA . ALA A 1 17 ? -3.015 -2.546 -9.933 1.00 94.72 17 A 1 ATOM 126 C C . ALA A 1 17 ? -2.514 -2.091 -11.311 1.00 93.57 17 A 1 ATOM 127 O O . ALA A 1 17 ? -1.301 -2.075 -11.555 1.00 88.93 17 A 1 ATOM 128 C CB . ALA A 1 17 ? -3.894 -1.477 -9.295 1.00 91.94 17 A 1 ATOM 129 O OXT . ALA A 1 17 ? -3.337 -1.731 -12.159 1.00 83.81 17 A 1 #