# 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_spkb37681 # _entry.id spkb37681 # 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" "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 SER 2 1 n GLY 3 1 n THR 4 1 n THR 5 1 n VAL 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n THR 10 1 n CYS 11 1 n LEU 12 1 n PHE 13 1 n LEU 14 1 n VAL 15 1 n THR 16 1 n MET 17 1 n ALA 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 08:37:17)" _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 93.79 _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 76.80 1 1 A SER 2 2 85.80 1 2 A GLY 3 2 95.88 1 3 A THR 4 2 93.32 1 4 A THR 5 2 94.24 1 5 A VAL 6 2 97.02 1 6 A LEU 7 2 95.66 1 7 A LEU 8 2 95.22 1 8 A LEU 9 2 95.79 1 9 A THR 10 2 96.17 1 10 A CYS 11 2 97.25 1 11 A LEU 12 2 95.79 1 12 A PHE 13 2 95.72 1 13 A LEU 14 2 96.46 1 14 A VAL 15 2 97.42 1 15 A THR 16 2 96.01 1 16 A MET 17 2 92.32 1 17 A ALA 18 2 91.47 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 SER . 2 A 2 A 3 1 n GLY . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n THR . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n THR . 16 A 16 A 17 1 n MET . 17 A 17 A 18 1 n ALA . 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 ? -6.105 -10.095 9.845 1.00 85.77 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.207 -9.124 8.734 1.00 85.09 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.708 -7.785 9.257 1.00 86.01 1 A 1 ATOM 4 O O . MET A 1 1 ? -7.834 -7.698 9.727 1.00 81.21 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.174 -9.647 7.672 1.00 78.47 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.686 -10.937 7.039 1.00 72.81 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.868 -11.598 5.866 1.00 65.78 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.010 -13.079 5.368 1.00 59.23 1 A 1 ATOM 9 N N . SER A 1 2 ? -5.874 -6.779 9.179 1.00 85.09 2 A 1 ATOM 10 C CA . SER A 1 2 ? -6.223 -5.445 9.671 1.00 90.77 2 A 1 ATOM 11 C C . SER A 1 2 ? -5.872 -4.380 8.632 1.00 93.52 2 A 1 ATOM 12 O O . SER A 1 2 ? -4.994 -3.543 8.850 1.00 89.70 2 A 1 ATOM 13 C CB . SER A 1 2 ? -5.503 -5.163 10.986 1.00 84.35 2 A 1 ATOM 14 O OG . SER A 1 2 ? -5.821 -6.131 11.961 1.00 71.34 2 A 1 ATOM 15 N N . GLY A 1 3 ? -6.566 -4.422 7.496 1.00 94.24 3 A 1 ATOM 16 C CA . GLY A 1 3 ? -6.334 -3.439 6.442 1.00 96.19 3 A 1 ATOM 17 C C . GLY A 1 3 ? -4.926 -3.487 5.872 1.00 96.99 3 A 1 ATOM 18 O O . GLY A 1 3 ? -4.283 -2.449 5.707 1.00 96.09 3 A 1 ATOM 19 N N . THR A 1 4 ? -4.451 -4.680 5.577 1.00 96.37 4 A 1 ATOM 20 C CA . THR A 1 4 ? -3.101 -4.846 5.028 1.00 96.90 4 A 1 ATOM 21 C C . THR A 1 4 ? -2.963 -4.146 3.680 1.00 97.18 4 A 1 ATOM 22 O O . THR A 1 4 ? -1.913 -3.580 3.373 1.00 95.82 4 A 1 ATOM 23 C CB . THR A 1 4 ? -2.757 -6.331 4.866 1.00 95.30 4 A 1 ATOM 24 O OG1 . THR A 1 4 ? -3.836 -7.010 4.238 1.00 86.07 4 A 1 ATOM 25 C CG2 . THR A 1 4 ? -2.467 -6.969 6.204 1.00 85.60 4 A 1 ATOM 26 N N . THR A 1 5 ? -4.031 -4.166 2.898 1.00 96.51 5 A 1 ATOM 27 C CA . THR A 1 5 ? -4.034 -3.510 1.591 1.00 96.96 5 A 1 ATOM 28 C C . THR A 1 5 ? -3.855 -2.002 1.737 1.00 97.33 5 A 1 ATOM 29 O O . THR A 1 5 ? -3.109 -1.377 0.982 1.00 96.64 5 A 1 ATOM 30 C CB . THR A 1 5 ? -5.342 -3.795 0.850 1.00 95.83 5 A 1 ATOM 31 O OG1 . THR A 1 5 ? -5.637 -5.184 0.916 1.00 88.70 5 A 1 ATOM 32 C CG2 . THR A 1 5 ? -5.243 -3.376 -0.601 1.00 87.70 5 A 1 ATOM 33 N N . VAL A 1 6 ? -4.527 -1.428 2.716 1.00 97.78 6 A 1 ATOM 34 C CA . VAL A 1 6 ? -4.431 0.011 2.981 1.00 97.94 6 A 1 ATOM 35 C C . VAL A 1 6 ? -3.016 0.369 3.427 1.00 98.15 6 A 1 ATOM 36 O O . VAL A 1 6 ? -2.456 1.383 3.004 1.00 97.92 6 A 1 ATOM 37 C CB . VAL A 1 6 ? -5.454 0.442 4.047 1.00 97.44 6 A 1 ATOM 38 C CG1 . VAL A 1 6 ? -5.335 1.933 4.338 1.00 95.04 6 A 1 ATOM 39 C CG2 . VAL A 1 6 ? -6.867 0.110 3.592 1.00 94.89 6 A 1 ATOM 40 N N . LEU A 1 7 ? -2.443 -0.465 4.277 1.00 97.93 7 A 1 ATOM 41 C CA . LEU A 1 7 ? -1.085 -0.252 4.770 1.00 97.96 7 A 1 ATOM 42 C C . LEU A 1 7 ? -0.082 -0.296 3.620 1.00 98.15 7 A 1 ATOM 43 O O . LEU A 1 7 ? 0.821 0.538 3.539 1.00 98.05 7 A 1 ATOM 44 C CB . LEU A 1 7 ? -0.743 -1.316 5.817 1.00 97.68 7 A 1 ATOM 45 C CG . LEU A 1 7 ? 0.046 -0.773 7.008 1.00 93.22 7 A 1 ATOM 46 C CD1 . LEU A 1 7 ? -0.856 0.040 7.926 1.00 91.12 7 A 1 ATOM 47 C CD2 . LEU A 1 7 ? 0.685 -1.917 7.775 1.00 91.13 7 A 1 ATOM 48 N N . LEU A 1 8 ? -0.264 -1.259 2.732 1.00 97.86 8 A 1 ATOM 49 C CA . LEU A 1 8 ? 0.606 -1.413 1.567 1.00 97.97 8 A 1 ATOM 50 C C . LEU A 1 8 ? 0.512 -0.192 0.655 1.00 98.21 8 A 1 ATOM 51 O O . LEU A 1 8 ? 1.524 0.348 0.205 1.00 98.15 8 A 1 ATOM 52 C CB . LEU A 1 8 ? 0.216 -2.688 0.799 1.00 97.77 8 A 1 ATOM 53 C CG . LEU A 1 8 ? 1.265 -3.798 0.816 1.00 91.47 8 A 1 ATOM 54 C CD1 . LEU A 1 8 ? 2.516 -3.375 0.074 1.00 89.89 8 A 1 ATOM 55 C CD2 . LEU A 1 8 ? 1.599 -4.207 2.239 1.00 90.45 8 A 1 ATOM 56 N N . LEU A 1 9 ? -0.712 0.231 0.395 1.00 98.00 9 A 1 ATOM 57 C CA . LEU A 1 9 ? -0.951 1.399 -0.454 1.00 98.06 9 A 1 ATOM 58 C C . LEU A 1 9 ? -0.347 2.657 0.170 1.00 98.23 9 A 1 ATOM 59 O O . LEU A 1 9 ? 0.270 3.470 -0.524 1.00 98.19 9 A 1 ATOM 60 C CB . LEU A 1 9 ? -2.456 1.581 -0.659 1.00 97.82 9 A 1 ATOM 61 C CG . LEU A 1 9 ? -2.812 2.508 -1.820 1.00 92.45 9 A 1 ATOM 62 C CD1 . LEU A 1 9 ? -2.563 1.816 -3.156 1.00 91.51 9 A 1 ATOM 63 C CD2 . LEU A 1 9 ? -4.268 2.937 -1.721 1.00 92.07 9 A 1 ATOM 64 N N . THR A 1 10 ? -0.516 2.810 1.474 1.00 97.74 10 A 1 ATOM 65 C CA . THR A 1 10 ? 0.024 3.963 2.197 1.00 97.69 10 A 1 ATOM 66 C C . THR A 1 10 ? 1.549 3.973 2.127 1.00 97.99 10 A 1 ATOM 67 O O . THR A 1 10 ? 2.163 5.027 1.931 1.00 97.61 10 A 1 ATOM 68 C CB . THR A 1 10 ? -0.431 3.933 3.662 1.00 97.08 10 A 1 ATOM 69 O OG1 . THR A 1 10 ? -1.853 3.912 3.727 1.00 93.04 10 A 1 ATOM 70 C CG2 . THR A 1 10 ? 0.053 5.167 4.414 1.00 92.03 10 A 1 ATOM 71 N N . CYS A 1 11 ? 2.152 2.812 2.274 1.00 97.86 11 A 1 ATOM 72 C CA . CYS A 1 11 ? 3.606 2.686 2.206 1.00 97.96 11 A 1 ATOM 73 C C . CYS A 1 11 ? 4.122 3.128 0.838 1.00 98.13 11 A 1 ATOM 74 O O . CYS A 1 11 ? 5.083 3.890 0.746 1.00 97.64 11 A 1 ATOM 75 C CB . CYS A 1 11 ? 4.015 1.239 2.494 1.00 97.69 11 A 1 ATOM 76 S SG . CYS A 1 11 ? 5.799 1.067 2.657 1.00 94.21 11 A 1 ATOM 77 N N . LEU A 1 12 ? 3.470 2.654 -0.209 1.00 98.19 12 A 1 ATOM 78 C CA . LEU A 1 12 ? 3.847 3.023 -1.574 1.00 98.19 12 A 1 ATOM 79 C C . LEU A 1 12 ? 3.685 4.527 -1.794 1.00 98.35 12 A 1 ATOM 80 O O . LEU A 1 12 ? 4.540 5.172 -2.407 1.00 98.17 12 A 1 ATOM 81 C CB . LEU A 1 12 ? 2.986 2.245 -2.570 1.00 97.93 12 A 1 ATOM 82 C CG . LEU A 1 12 ? 3.509 2.284 -4.005 1.00 92.85 12 A 1 ATOM 83 C CD1 . LEU A 1 12 ? 4.761 1.419 -4.141 1.00 90.97 12 A 1 ATOM 84 C CD2 . LEU A 1 12 ? 2.441 1.797 -4.971 1.00 91.70 12 A 1 ATOM 85 N N . PHE A 1 13 ? 2.588 5.076 -1.283 1.00 98.22 13 A 1 ATOM 86 C CA . PHE A 1 13 ? 2.312 6.507 -1.397 1.00 98.19 13 A 1 ATOM 87 C C . PHE A 1 13 ? 3.390 7.327 -0.689 1.00 98.33 13 A 1 ATOM 88 O O . PHE A 1 13 ? 3.860 8.338 -1.215 1.00 98.03 13 A 1 ATOM 89 C CB . PHE A 1 13 ? 0.940 6.811 -0.797 1.00 97.93 13 A 1 ATOM 90 C CG . PHE A 1 13 ? 0.491 8.223 -1.070 1.00 96.19 13 A 1 ATOM 91 C CD1 . PHE A 1 13 ? 0.718 9.229 -0.139 1.00 93.49 13 A 1 ATOM 92 C CD2 . PHE A 1 13 ? -0.148 8.533 -2.265 1.00 93.98 13 A 1 ATOM 93 C CE1 . PHE A 1 13 ? 0.312 10.534 -0.395 1.00 92.64 13 A 1 ATOM 94 C CE2 . PHE A 1 13 ? -0.553 9.840 -2.522 1.00 92.56 13 A 1 ATOM 95 C CZ . PHE A 1 13 ? -0.322 10.840 -1.589 1.00 93.31 13 A 1 ATOM 96 N N . LEU A 1 14 ? 3.794 6.877 0.491 1.00 98.35 14 A 1 ATOM 97 C CA . LEU A 1 14 ? 4.832 7.569 1.251 1.00 98.32 14 A 1 ATOM 98 C C . LEU A 1 14 ? 6.173 7.520 0.526 1.00 98.45 14 A 1 ATOM 99 O O . LEU A 1 14 ? 6.907 8.511 0.499 1.00 98.14 14 A 1 ATOM 100 C CB . LEU A 1 14 ? 4.956 6.936 2.639 1.00 98.02 14 A 1 ATOM 101 C CG . LEU A 1 14 ? 3.806 7.281 3.586 1.00 94.65 14 A 1 ATOM 102 C CD1 . LEU A 1 14 ? 3.860 6.385 4.818 1.00 92.72 14 A 1 ATOM 103 C CD2 . LEU A 1 14 ? 3.873 8.744 4.006 1.00 93.02 14 A 1 ATOM 104 N N . VAL A 1 15 ? 6.481 6.376 -0.064 1.00 98.53 15 A 1 ATOM 105 C CA . VAL A 1 15 ? 7.738 6.206 -0.798 1.00 98.37 15 A 1 ATOM 106 C C . VAL A 1 15 ? 7.786 7.128 -2.013 1.00 98.41 15 A 1 ATOM 107 O O . VAL A 1 15 ? 8.815 7.755 -2.284 1.00 97.87 15 A 1 ATOM 108 C CB . VAL A 1 15 ? 7.922 4.741 -1.228 1.00 97.81 15 A 1 ATOM 109 C CG1 . VAL A 1 15 ? 9.134 4.591 -2.147 1.00 95.43 15 A 1 ATOM 110 C CG2 . VAL A 1 15 ? 8.104 3.854 -0.009 1.00 95.49 15 A 1 ATOM 111 N N . THR A 1 16 ? 6.684 7.207 -2.737 1.00 98.17 16 A 1 ATOM 112 C CA . THR A 1 16 ? 6.635 8.048 -3.934 1.00 98.04 16 A 1 ATOM 113 C C . THR A 1 16 ? 6.633 9.535 -3.578 1.00 98.05 16 A 1 ATOM 114 O O . THR A 1 16 ? 7.099 10.367 -4.356 1.00 97.17 16 A 1 ATOM 115 C CB . THR A 1 16 ? 5.415 7.694 -4.804 1.00 97.24 16 A 1 ATOM 116 O OG1 . THR A 1 16 ? 5.559 8.324 -6.079 1.00 92.30 16 A 1 ATOM 117 C CG2 . THR A 1 16 ? 4.111 8.147 -4.192 1.00 91.12 16 A 1 ATOM 118 N N . MET A 1 17 ? 6.105 9.863 -2.405 1.00 97.48 17 A 1 ATOM 119 C CA . MET A 1 17 ? 6.044 11.251 -1.951 1.00 97.04 17 A 1 ATOM 120 C C . MET A 1 17 ? 7.338 11.684 -1.262 1.00 97.15 17 A 1 ATOM 121 O O . MET A 1 17 ? 7.646 12.873 -1.217 1.00 95.68 17 A 1 ATOM 122 C CB . MET A 1 17 ? 4.856 11.432 -0.999 1.00 95.51 17 A 1 ATOM 123 C CG . MET A 1 17 ? 3.524 11.448 -1.737 1.00 91.86 17 A 1 ATOM 124 S SD . MET A 1 17 ? 3.286 12.976 -2.645 1.00 86.94 17 A 1 ATOM 125 C CE . MET A 1 17 ? 2.148 12.416 -3.899 1.00 76.87 17 A 1 ATOM 126 N N . ALA A 1 18 ? 8.075 10.717 -0.734 1.00 96.56 18 A 1 ATOM 127 C CA . ALA A 1 18 ? 9.321 10.989 -0.018 1.00 95.27 18 A 1 ATOM 128 C C . ALA A 1 18 ? 10.367 11.593 -0.958 1.00 93.77 18 A 1 ATOM 129 O O . ALA A 1 18 ? 10.978 12.614 -0.598 1.00 90.45 18 A 1 ATOM 130 C CB . ALA A 1 18 ? 9.848 9.704 0.625 1.00 91.51 18 A 1 ATOM 131 O OXT . ALA A 1 18 ? 10.572 11.046 -2.043 1.00 81.27 18 A 1 #