# 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_spkb40800 # _entry.id spkb40800 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "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" "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 ASN 3 1 n TYR 4 1 n VAL 5 1 n PHE 6 1 n ALA 7 1 n LEU 8 1 n LEU 9 1 n VAL 10 1 n VAL 11 1 n THR 12 1 n ALA 13 1 n VAL 14 1 n ALA 15 1 n ILE 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 @ 2025-07-09 12:06:11)" _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 95.36 _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 88.08 1 1 A LYS 2 2 87.45 1 2 A ASN 3 2 93.05 1 3 A TYR 4 2 95.33 1 4 A VAL 5 2 97.56 1 5 A PHE 6 2 95.49 1 6 A ALA 7 2 98.21 1 7 A LEU 8 2 96.68 1 8 A LEU 9 2 96.43 1 9 A VAL 10 2 97.80 1 10 A VAL 11 2 97.86 1 11 A THR 12 2 96.93 1 12 A ALA 13 2 98.34 1 13 A VAL 14 2 97.83 1 14 A ALA 15 2 98.46 1 15 A ILE 16 2 96.24 1 16 A ALA 17 2 94.94 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 ASN . 3 A 3 A 4 1 n TYR . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n ILE . 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 ? -7.886 1.386 14.275 1.00 91.69 1 A 1 ATOM 2 C CA . MET A 1 1 ? -7.119 1.738 13.080 1.00 93.80 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.924 0.520 12.176 1.00 94.60 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.722 -0.597 12.655 1.00 92.50 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.750 2.298 13.468 1.00 89.80 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.934 1.346 14.325 1.00 85.40 1 A 1 ATOM 7 S SD . MET A 1 1 ? -3.363 2.035 14.867 1.00 83.25 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.930 3.245 16.047 1.00 73.60 1 A 1 ATOM 9 N N . LYS A 1 2 ? -6.971 0.735 10.875 1.00 93.02 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -6.818 -0.343 9.913 1.00 94.53 2 A 1 ATOM 11 C C . LYS A 1 2 ? -5.366 -0.462 9.447 1.00 95.75 2 A 1 ATOM 12 O O . LYS A 1 2 ? -4.766 0.514 9.015 1.00 95.28 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -7.728 -0.104 8.717 1.00 92.34 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -9.200 -0.175 9.080 1.00 86.21 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -10.076 0.030 7.866 1.00 83.52 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -11.544 -0.076 8.239 1.00 76.56 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -12.416 0.137 7.057 1.00 69.85 2 A 1 ATOM 18 N N . ASN A 1 3 ? -4.823 -1.664 9.529 1.00 94.75 3 A 1 ATOM 19 C CA . ASN A 1 3 ? -3.447 -1.923 9.127 1.00 96.48 3 A 1 ATOM 20 C C . ASN A 1 3 ? -3.384 -2.557 7.741 1.00 97.41 3 A 1 ATOM 21 O O . ASN A 1 3 ? -2.339 -2.575 7.099 1.00 96.80 3 A 1 ATOM 22 C CB . ASN A 1 3 ? -2.767 -2.843 10.143 1.00 95.04 3 A 1 ATOM 23 C CG . ASN A 1 3 ? -2.705 -2.220 11.524 1.00 91.68 3 A 1 ATOM 24 O OD1 . ASN A 1 3 ? -2.702 -1.003 11.669 1.00 87.32 3 A 1 ATOM 25 N ND2 . ASN A 1 3 ? -2.655 -3.053 12.552 1.00 84.93 3 A 1 ATOM 26 N N . TYR A 1 4 ? -4.514 -3.095 7.298 1.00 97.56 4 A 1 ATOM 27 C CA . TYR A 1 4 ? -4.592 -3.773 6.006 1.00 97.82 4 A 1 ATOM 28 C C . TYR A 1 4 ? -4.465 -2.771 4.859 1.00 98.07 4 A 1 ATOM 29 O O . TYR A 1 4 ? -3.669 -2.956 3.937 1.00 97.74 4 A 1 ATOM 30 C CB . TYR A 1 4 ? -5.920 -4.528 5.891 1.00 97.64 4 A 1 ATOM 31 C CG . TYR A 1 4 ? -6.202 -5.433 7.070 1.00 96.04 4 A 1 ATOM 32 C CD1 . TYR A 1 4 ? -6.921 -4.976 8.162 1.00 93.62 4 A 1 ATOM 33 C CD2 . TYR A 1 4 ? -5.741 -6.740 7.079 1.00 93.82 4 A 1 ATOM 34 C CE1 . TYR A 1 4 ? -7.175 -5.802 9.249 1.00 92.76 4 A 1 ATOM 35 C CE2 . TYR A 1 4 ? -5.991 -7.575 8.160 1.00 93.12 4 A 1 ATOM 36 C CZ . TYR A 1 4 ? -6.710 -7.099 9.240 1.00 93.39 4 A 1 ATOM 37 O OH . TYR A 1 4 ? -6.960 -7.919 10.308 1.00 92.33 4 A 1 ATOM 38 N N . VAL A 1 5 ? -5.242 -1.708 4.922 1.00 98.02 5 A 1 ATOM 39 C CA . VAL A 1 5 ? -5.236 -0.679 3.888 1.00 98.17 5 A 1 ATOM 40 C C . VAL A 1 5 ? -3.916 0.085 3.868 1.00 98.32 5 A 1 ATOM 41 O O . VAL A 1 5 ? -3.380 0.395 2.804 1.00 98.19 5 A 1 ATOM 42 C CB . VAL A 1 5 ? -6.396 0.301 4.088 1.00 97.95 5 A 1 ATOM 43 C CG1 . VAL A 1 5 ? -6.382 1.375 3.015 1.00 96.32 5 A 1 ATOM 44 C CG2 . VAL A 1 5 ? -7.721 -0.438 4.083 1.00 95.98 5 A 1 ATOM 45 N N . PHE A 1 6 ? -3.401 0.387 5.054 1.00 97.99 6 A 1 ATOM 46 C CA . PHE A 1 6 ? -2.151 1.131 5.171 1.00 97.88 6 A 1 ATOM 47 C C . PHE A 1 6 ? -0.991 0.357 4.558 1.00 98.11 6 A 1 ATOM 48 O O . PHE A 1 6 ? -0.176 0.912 3.821 1.00 98.04 6 A 1 ATOM 49 C CB . PHE A 1 6 ? -1.862 1.441 6.639 1.00 97.55 6 A 1 ATOM 50 C CG . PHE A 1 6 ? -0.808 2.504 6.815 1.00 95.96 6 A 1 ATOM 51 C CD1 . PHE A 1 6 ? -1.138 3.845 6.717 1.00 93.33 6 A 1 ATOM 52 C CD2 . PHE A 1 6 ? 0.503 2.150 7.073 1.00 93.85 6 A 1 ATOM 53 C CE1 . PHE A 1 6 ? -0.176 4.827 6.869 1.00 92.70 6 A 1 ATOM 54 C CE2 . PHE A 1 6 ? 1.480 3.131 7.221 1.00 92.67 6 A 1 ATOM 55 C CZ . PHE A 1 6 ? 1.140 4.470 7.119 1.00 92.29 6 A 1 ATOM 56 N N . ALA A 1 7 ? -0.924 -0.931 4.865 1.00 98.10 7 A 1 ATOM 57 C CA . ALA A 1 7 ? 0.137 -1.786 4.338 1.00 98.24 7 A 1 ATOM 58 C C . ALA A 1 7 ? 0.054 -1.896 2.819 1.00 98.46 7 A 1 ATOM 59 O O . ALA A 1 7 ? 1.074 -1.886 2.128 1.00 98.29 7 A 1 ATOM 60 C CB . ALA A 1 7 ? 0.046 -3.174 4.962 1.00 97.98 7 A 1 ATOM 61 N N . LEU A 1 8 ? -1.158 -1.994 2.314 1.00 98.27 8 A 1 ATOM 62 C CA . LEU A 1 8 ? -1.386 -2.097 0.876 1.00 98.30 8 A 1 ATOM 63 C C . LEU A 1 8 ? -1.016 -0.797 0.172 1.00 98.46 8 A 1 ATOM 64 O O . LEU A 1 8 ? -0.464 -0.812 -0.929 1.00 98.37 8 A 1 ATOM 65 C CB . LEU A 1 8 ? -2.850 -2.437 0.602 1.00 98.18 8 A 1 ATOM 66 C CG . LEU A 1 8 ? -3.178 -2.691 -0.867 1.00 95.11 8 A 1 ATOM 67 C CD1 . LEU A 1 8 ? -2.443 -3.918 -1.379 1.00 93.07 8 A 1 ATOM 68 C CD2 . LEU A 1 8 ? -4.679 -2.856 -1.056 1.00 93.68 8 A 1 ATOM 69 N N . LEU A 1 9 ? -1.326 0.310 0.801 1.00 98.22 9 A 1 ATOM 70 C CA . LEU A 1 9 ? -1.027 1.625 0.242 1.00 98.21 9 A 1 ATOM 71 C C . LEU A 1 9 ? 0.474 1.832 0.088 1.00 98.44 9 A 1 ATOM 72 O O . LEU A 1 9 ? 0.942 2.325 -0.940 1.00 98.40 9 A 1 ATOM 73 C CB . LEU A 1 9 ? -1.608 2.714 1.141 1.00 98.04 9 A 1 ATOM 74 C CG . LEU A 1 9 ? -1.380 4.136 0.638 1.00 94.02 9 A 1 ATOM 75 C CD1 . LEU A 1 9 ? -2.141 4.380 -0.650 1.00 92.61 9 A 1 ATOM 76 C CD2 . LEU A 1 9 ? -1.782 5.148 1.694 1.00 93.48 9 A 1 ATOM 77 N N . VAL A 1 10 ? 1.218 1.455 1.109 1.00 98.40 10 A 1 ATOM 78 C CA . VAL A 1 10 ? 2.669 1.616 1.102 1.00 98.34 10 A 1 ATOM 79 C C . VAL A 1 10 ? 3.320 0.726 0.053 1.00 98.50 10 A 1 ATOM 80 O O . VAL A 1 10 ? 4.159 1.179 -0.730 1.00 98.28 10 A 1 ATOM 81 C CB . VAL A 1 10 ? 3.263 1.308 2.485 1.00 97.85 10 A 1 ATOM 82 C CG1 . VAL A 1 10 ? 4.787 1.364 2.444 1.00 96.70 10 A 1 ATOM 83 C CG2 . VAL A 1 10 ? 2.736 2.289 3.519 1.00 96.50 10 A 1 ATOM 84 N N . VAL A 1 11 ? 2.939 -0.539 0.043 1.00 98.44 11 A 1 ATOM 85 C CA . VAL A 1 11 ? 3.527 -1.490 -0.899 1.00 98.45 11 A 1 ATOM 86 C C . VAL A 1 11 ? 3.190 -1.121 -2.340 1.00 98.60 11 A 1 ATOM 87 O O . VAL A 1 11 ? 3.994 -1.330 -3.251 1.00 98.34 11 A 1 ATOM 88 C CB . VAL A 1 11 ? 3.060 -2.931 -0.596 1.00 98.02 11 A 1 ATOM 89 C CG1 . VAL A 1 11 ? 1.577 -3.106 -0.888 1.00 96.50 11 A 1 ATOM 90 C CG2 . VAL A 1 11 ? 3.876 -3.927 -1.399 1.00 96.69 11 A 1 ATOM 91 N N . THR A 1 12 ? 2.007 -0.569 -2.551 1.00 98.30 12 A 1 ATOM 92 C CA . THR A 1 12 ? 1.580 -0.170 -3.888 1.00 98.23 12 A 1 ATOM 93 C C . THR A 1 12 ? 2.404 1.015 -4.383 1.00 98.42 12 A 1 ATOM 94 O O . THR A 1 12 ? 2.843 1.043 -5.534 1.00 98.02 12 A 1 ATOM 95 C CB . THR A 1 12 ? 0.094 0.211 -3.901 1.00 97.75 12 A 1 ATOM 96 O OG1 . THR A 1 12 ? -0.694 -0.903 -3.488 1.00 94.25 12 A 1 ATOM 97 C CG2 . THR A 1 12 ? -0.346 0.629 -5.299 1.00 93.56 12 A 1 ATOM 98 N N . ALA A 1 13 ? 2.604 1.985 -3.513 1.00 98.51 13 A 1 ATOM 99 C CA . ALA A 1 13 ? 3.374 3.175 -3.859 1.00 98.46 13 A 1 ATOM 100 C C . ALA A 1 13 ? 4.826 2.820 -4.173 1.00 98.58 13 A 1 ATOM 101 O O . ALA A 1 13 ? 5.422 3.367 -5.100 1.00 98.12 13 A 1 ATOM 102 C CB . ALA A 1 13 ? 3.314 4.182 -2.715 1.00 98.04 13 A 1 ATOM 103 N N . VAL A 1 14 ? 5.392 1.907 -3.406 1.00 98.63 14 A 1 ATOM 104 C CA . VAL A 1 14 ? 6.772 1.473 -3.606 1.00 98.55 14 A 1 ATOM 105 C C . VAL A 1 14 ? 6.915 0.672 -4.895 1.00 98.64 14 A 1 ATOM 106 O O . VAL A 1 14 ? 7.906 0.803 -5.618 1.00 98.24 14 A 1 ATOM 107 C CB . VAL A 1 14 ? 7.256 0.632 -2.414 1.00 98.05 14 A 1 ATOM 108 C CG1 . VAL A 1 14 ? 8.652 0.080 -2.677 1.00 96.18 14 A 1 ATOM 109 C CG2 . VAL A 1 14 ? 7.256 1.465 -1.145 1.00 96.51 14 A 1 ATOM 110 N N . ALA A 1 15 ? 5.931 -0.157 -5.178 1.00 98.61 15 A 1 ATOM 111 C CA . ALA A 1 15 ? 5.948 -0.991 -6.376 1.00 98.57 15 A 1 ATOM 112 C C . ALA A 1 15 ? 5.925 -0.145 -7.647 1.00 98.63 15 A 1 ATOM 113 O O . ALA A 1 15 ? 6.559 -0.488 -8.646 1.00 98.25 15 A 1 ATOM 114 C CB . ALA A 1 15 ? 4.759 -1.949 -6.362 1.00 98.23 15 A 1 ATOM 115 N N . ILE A 1 16 ? 5.190 0.953 -7.617 1.00 98.27 16 A 1 ATOM 116 C CA . ILE A 1 16 ? 5.084 1.852 -8.761 1.00 98.13 16 A 1 ATOM 117 C C . ILE A 1 16 ? 6.295 2.773 -8.862 1.00 98.24 16 A 1 ATOM 118 O O . ILE A 1 16 ? 6.799 3.047 -9.955 1.00 97.81 16 A 1 ATOM 119 C CB . ILE A 1 16 ? 3.797 2.694 -8.676 1.00 97.50 16 A 1 ATOM 120 C CG1 . ILE A 1 16 ? 2.570 1.787 -8.725 1.00 95.06 16 A 1 ATOM 121 C CG2 . ILE A 1 16 ? 3.749 3.714 -9.806 1.00 93.84 16 A 1 ATOM 122 C CD1 . ILE A 1 16 ? 1.275 2.513 -8.422 1.00 91.04 16 A 1 ATOM 123 N N . ALA A 1 17 ? 6.736 3.261 -7.715 1.00 97.70 17 A 1 ATOM 124 C CA . ALA A 1 17 ? 7.861 4.175 -7.662 1.00 97.09 17 A 1 ATOM 125 C C . ALA A 1 17 ? 9.185 3.456 -7.921 1.00 96.59 17 A 1 ATOM 126 O O . ALA A 1 17 ? 9.299 2.264 -7.594 1.00 94.23 17 A 1 ATOM 127 C CB . ALA A 1 17 ? 7.897 4.894 -6.319 1.00 95.52 17 A 1 ATOM 128 O OXT . ALA A 1 17 ? 10.119 4.087 -8.429 1.00 88.52 17 A 1 #