# 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_spkb22896 # _entry.id spkb22896 # 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 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[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" "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 HIS 2 1 n PRO 3 1 n SER 4 1 n MET 5 1 n THR 6 1 n LEU 7 1 n LEU 8 1 n ALA 9 1 n ILE 10 1 n LEU 11 1 n PRO 12 1 n PRO 13 1 n LEU 14 1 n VAL 15 1 n ARG 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 02:44:51)" _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 90.51 _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 80.49 1 1 A HIS 2 2 79.72 1 2 A PRO 3 2 89.09 1 3 A SER 4 2 90.20 1 4 A MET 5 2 88.10 1 5 A THR 6 2 92.75 1 6 A LEU 7 2 92.53 1 7 A LEU 8 2 93.21 1 8 A ALA 9 2 95.48 1 9 A ILE 10 2 93.93 1 10 A LEU 11 2 93.78 1 11 A PRO 12 2 95.55 1 12 A PRO 13 2 96.04 1 13 A LEU 14 2 93.72 1 14 A VAL 15 2 94.24 1 15 A ARG 16 2 87.11 1 16 A ALA 17 2 90.35 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 HIS . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n MET . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n ARG . 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 ? -9.051 -9.571 -5.533 1.00 83.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.134 -9.024 -4.518 1.00 85.92 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.936 -8.480 -3.344 1.00 88.28 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.941 -7.797 -3.550 1.00 85.54 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.258 -7.915 -5.111 1.00 82.92 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.036 -7.578 -4.259 1.00 77.79 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.986 -6.349 -5.064 1.00 75.58 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.478 -6.549 -4.132 1.00 64.21 1 A 1 ATOM 9 N N . HIS A 1 2 ? -8.517 -8.776 -2.108 1.00 84.90 2 A 1 ATOM 10 C CA . HIS A 1 2 ? -9.242 -8.318 -0.921 1.00 88.48 2 A 1 ATOM 11 C C . HIS A 1 2 ? -9.028 -6.808 -0.722 1.00 91.68 2 A 1 ATOM 12 O O . HIS A 1 2 ? -7.906 -6.332 -0.908 1.00 89.31 2 A 1 ATOM 13 C CB . HIS A 1 2 ? -8.770 -9.098 0.309 1.00 84.38 2 A 1 ATOM 14 C CG . HIS A 1 2 ? -9.672 -8.927 1.500 1.00 78.31 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? -9.500 -7.960 2.461 1.00 71.01 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? -10.778 -9.623 1.860 1.00 69.38 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? -10.473 -8.072 3.364 1.00 70.26 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? -11.265 -9.077 3.025 1.00 69.52 2 A 1 ATOM 19 N N . PRO A 1 3 ? -10.079 -6.046 -0.334 1.00 88.45 3 A 1 ATOM 20 C CA . PRO A 1 3 ? -9.963 -4.592 -0.126 1.00 90.84 3 A 1 ATOM 21 C C . PRO A 1 3 ? -8.830 -4.205 0.820 1.00 92.74 3 A 1 ATOM 22 O O . PRO A 1 3 ? -8.138 -3.212 0.578 1.00 90.62 3 A 1 ATOM 23 C CB . PRO A 1 3 ? -11.330 -4.190 0.450 1.00 87.42 3 A 1 ATOM 24 C CG . PRO A 1 3 ? -12.270 -5.228 -0.071 1.00 84.95 3 A 1 ATOM 25 C CD . PRO A 1 3 ? -11.453 -6.503 -0.166 1.00 88.59 3 A 1 ATOM 26 N N . SER A 1 4 ? -8.611 -4.973 1.892 1.00 91.41 4 A 1 ATOM 27 C CA . SER A 1 4 ? -7.537 -4.711 2.848 1.00 92.53 4 A 1 ATOM 28 C C . SER A 1 4 ? -6.158 -4.831 2.197 1.00 93.48 4 A 1 ATOM 29 O O . SER A 1 4 ? -5.246 -4.072 2.518 1.00 92.36 4 A 1 ATOM 30 C CB . SER A 1 4 ? -7.632 -5.663 4.037 1.00 90.22 4 A 1 ATOM 31 O OG . SER A 1 4 ? -8.901 -5.557 4.663 1.00 81.23 4 A 1 ATOM 32 N N . MET A 1 5 ? -6.006 -5.776 1.259 1.00 91.35 5 A 1 ATOM 33 C CA . MET A 1 5 ? -4.756 -5.935 0.516 1.00 92.86 5 A 1 ATOM 34 C C . MET A 1 5 ? -4.509 -4.727 -0.380 1.00 94.39 5 A 1 ATOM 35 O O . MET A 1 5 ? -3.374 -4.283 -0.533 1.00 93.21 5 A 1 ATOM 36 C CB . MET A 1 5 ? -4.784 -7.217 -0.319 1.00 91.64 5 A 1 ATOM 37 C CG . MET A 1 5 ? -4.634 -8.470 0.523 1.00 87.03 5 A 1 ATOM 38 S SD . MET A 1 5 ? -3.002 -8.655 1.268 1.00 82.10 5 A 1 ATOM 39 C CE . MET A 1 5 ? -1.981 -8.863 -0.190 1.00 72.24 5 A 1 ATOM 40 N N . THR A 1 6 ? -5.565 -4.169 -0.954 1.00 94.25 6 A 1 ATOM 41 C CA . THR A 1 6 ? -5.469 -2.962 -1.773 1.00 94.66 6 A 1 ATOM 42 C C . THR A 1 6 ? -5.005 -1.781 -0.921 1.00 95.20 6 A 1 ATOM 43 O O . THR A 1 6 ? -4.135 -1.018 -1.341 1.00 94.39 6 A 1 ATOM 44 C CB . THR A 1 6 ? -6.814 -2.642 -2.435 1.00 94.03 6 A 1 ATOM 45 O OG1 . THR A 1 6 ? -7.254 -3.771 -3.189 1.00 89.30 6 A 1 ATOM 46 C CG2 . THR A 1 6 ? -6.699 -1.451 -3.376 1.00 87.43 6 A 1 ATOM 47 N N . LEU A 1 7 ? -5.548 -1.643 0.293 1.00 94.68 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -5.130 -0.591 1.217 1.00 94.47 7 A 1 ATOM 49 C C . LEU A 1 7 ? -3.661 -0.757 1.611 1.00 95.16 7 A 1 ATOM 50 O O . LEU A 1 7 ? -2.921 0.226 1.670 1.00 94.62 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -6.017 -0.596 2.466 1.00 94.31 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -7.465 -0.155 2.226 1.00 90.83 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -8.285 -0.349 3.495 1.00 88.42 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -7.529 1.307 1.796 1.00 87.74 7 A 1 ATOM 55 N N . LEU A 1 8 ? -3.229 -1.993 1.854 1.00 95.50 8 A 1 ATOM 56 C CA . LEU A 1 8 ? -1.834 -2.283 2.186 1.00 95.29 8 A 1 ATOM 57 C C . LEU A 1 8 ? -0.896 -1.960 1.020 1.00 95.82 8 A 1 ATOM 58 O O . LEU A 1 8 ? 0.268 -1.625 1.241 1.00 95.35 8 A 1 ATOM 59 C CB . LEU A 1 8 ? -1.681 -3.755 2.597 1.00 95.06 8 A 1 ATOM 60 C CG . LEU A 1 8 ? -2.267 -4.097 3.973 1.00 91.04 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? -2.252 -5.608 4.191 1.00 88.92 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? -1.483 -3.413 5.087 1.00 88.68 8 A 1 ATOM 63 N N . ALA A 1 9 ? -1.391 -2.057 -0.209 1.00 95.78 9 A 1 ATOM 64 C CA . ALA A 1 9 ? -0.609 -1.702 -1.387 1.00 95.60 9 A 1 ATOM 65 C C . ALA A 1 9 ? -0.530 -0.182 -1.584 1.00 96.22 9 A 1 ATOM 66 O O . ALA A 1 9 ? 0.410 0.313 -2.211 1.00 94.93 9 A 1 ATOM 67 C CB . ALA A 1 9 ? -1.210 -2.377 -2.621 1.00 94.89 9 A 1 ATOM 68 N N . ILE A 1 10 ? -1.505 0.563 -1.055 1.00 95.84 10 A 1 ATOM 69 C CA . ILE A 1 10 ? -1.563 2.018 -1.193 1.00 95.36 10 A 1 ATOM 70 C C . ILE A 1 10 ? -0.774 2.728 -0.084 1.00 96.07 10 A 1 ATOM 71 O O . ILE A 1 10 ? -0.172 3.780 -0.319 1.00 94.87 10 A 1 ATOM 72 C CB . ILE A 1 10 ? -3.035 2.492 -1.219 1.00 94.98 10 A 1 ATOM 73 C CG1 . ILE A 1 10 ? -3.738 1.995 -2.494 1.00 92.71 10 A 1 ATOM 74 C CG2 . ILE A 1 10 ? -3.131 4.022 -1.148 1.00 91.96 10 A 1 ATOM 75 C CD1 . ILE A 1 10 ? -5.249 2.154 -2.465 1.00 89.62 10 A 1 ATOM 76 N N . LEU A 1 11 ? -0.770 2.164 1.128 1.00 95.76 11 A 1 ATOM 77 C CA . LEU A 1 11 ? -0.085 2.774 2.269 1.00 95.56 11 A 1 ATOM 78 C C . LEU A 1 11 ? 1.416 3.010 2.045 1.00 96.13 11 A 1 ATOM 79 O O . LEU A 1 11 ? 1.890 4.123 2.282 1.00 95.68 11 A 1 ATOM 80 C CB . LEU A 1 11 ? -0.318 1.954 3.545 1.00 95.14 11 A 1 ATOM 81 C CG . LEU A 1 11 ? -1.246 2.623 4.561 1.00 91.96 11 A 1 ATOM 82 C CD1 . LEU A 1 11 ? -2.698 2.588 4.094 1.00 90.10 11 A 1 ATOM 83 C CD2 . LEU A 1 11 ? -1.117 1.947 5.919 1.00 89.92 11 A 1 ATOM 84 N N . PRO A 1 12 ? 2.194 1.987 1.608 1.00 96.53 12 A 1 ATOM 85 C CA . PRO A 1 12 ? 3.644 2.182 1.436 1.00 95.95 12 A 1 ATOM 86 C C . PRO A 1 12 ? 4.017 3.331 0.496 1.00 96.19 12 A 1 ATOM 87 O O . PRO A 1 12 ? 4.893 4.124 0.860 1.00 94.99 12 A 1 ATOM 88 C CB . PRO A 1 12 ? 4.148 0.823 0.926 1.00 94.94 12 A 1 ATOM 89 C CG . PRO A 1 12 ? 3.131 -0.154 1.413 1.00 94.21 12 A 1 ATOM 90 C CD . PRO A 1 12 ? 1.818 0.597 1.393 1.00 96.07 12 A 1 ATOM 91 N N . PRO A 1 13 ? 3.382 3.478 -0.694 1.00 96.80 13 A 1 ATOM 92 C CA . PRO A 1 13 ? 3.672 4.638 -1.550 1.00 96.50 13 A 1 ATOM 93 C C . PRO A 1 13 ? 3.378 5.971 -0.862 1.00 96.67 13 A 1 ATOM 94 O O . PRO A 1 13 ? 4.149 6.922 -1.019 1.00 95.19 13 A 1 ATOM 95 C CB . PRO A 1 13 ? 2.759 4.440 -2.770 1.00 95.62 13 A 1 ATOM 96 C CG . PRO A 1 13 ? 2.516 2.968 -2.818 1.00 94.98 13 A 1 ATOM 97 C CD . PRO A 1 13 ? 2.502 2.528 -1.370 1.00 96.54 13 A 1 ATOM 98 N N . LEU A 1 14 ? 2.296 6.064 -0.084 1.00 96.14 14 A 1 ATOM 99 C CA . LEU A 1 14 ? 1.941 7.289 0.628 1.00 95.76 14 A 1 ATOM 100 C C . LEU A 1 14 ? 2.952 7.613 1.729 1.00 95.74 14 A 1 ATOM 101 O O . LEU A 1 14 ? 3.292 8.779 1.933 1.00 94.13 14 A 1 ATOM 102 C CB . LEU A 1 14 ? 0.532 7.172 1.223 1.00 95.30 14 A 1 ATOM 103 C CG . LEU A 1 14 ? -0.609 7.167 0.202 1.00 92.75 14 A 1 ATOM 104 C CD1 . LEU A 1 14 ? -1.936 6.906 0.902 1.00 90.41 14 A 1 ATOM 105 C CD2 . LEU A 1 14 ? -0.677 8.496 -0.551 1.00 89.54 14 A 1 ATOM 106 N N . VAL A 1 15 ? 3.446 6.594 2.429 1.00 96.76 15 A 1 ATOM 107 C CA . VAL A 1 15 ? 4.467 6.781 3.467 1.00 96.37 15 A 1 ATOM 108 C C . VAL A 1 15 ? 5.812 7.149 2.836 1.00 96.44 15 A 1 ATOM 109 O O . VAL A 1 15 ? 6.586 7.923 3.402 1.00 95.07 15 A 1 ATOM 110 C CB . VAL A 1 15 ? 4.594 5.513 4.335 1.00 95.47 15 A 1 ATOM 111 C CG1 . VAL A 1 15 ? 5.736 5.632 5.339 1.00 89.83 15 A 1 ATOM 112 C CG2 . VAL A 1 15 ? 3.296 5.250 5.082 1.00 89.77 15 A 1 ATOM 113 N N . ARG A 1 16 ? 6.086 6.600 1.666 1.00 95.02 16 A 1 ATOM 114 C CA . ARG A 1 16 ? 7.331 6.857 0.941 1.00 94.02 16 A 1 ATOM 115 C C . ARG A 1 16 ? 7.373 8.273 0.368 1.00 93.81 16 A 1 ATOM 116 O O . ARG A 1 16 ? 8.457 8.842 0.224 1.00 92.53 16 A 1 ATOM 117 C CB . ARG A 1 16 ? 7.491 5.809 -0.174 1.00 92.03 16 A 1 ATOM 118 C CG . ARG A 1 16 ? 8.762 5.944 -1.006 1.00 86.47 16 A 1 ATOM 119 C CD . ARG A 1 16 ? 10.015 5.836 -0.154 1.00 86.03 16 A 1 ATOM 120 N NE . ARG A 1 16 ? 11.230 5.945 -0.966 1.00 83.23 16 A 1 ATOM 121 C CZ . ARG A 1 16 ? 12.431 6.221 -0.482 1.00 81.66 16 A 1 ATOM 122 N NH1 . ARG A 1 16 ? 12.613 6.420 0.804 1.00 76.06 16 A 1 ATOM 123 N NH2 . ARG A 1 16 ? 13.461 6.307 -1.299 1.00 77.35 16 A 1 ATOM 124 N N . ALA A 1 17 ? 6.206 8.833 0.038 1.00 94.59 17 A 1 ATOM 125 C CA . ALA A 1 17 ? 6.092 10.174 -0.537 1.00 93.30 17 A 1 ATOM 126 C C . ALA A 1 17 ? 6.451 11.247 0.499 1.00 91.97 17 A 1 ATOM 127 O O . ALA A 1 17 ? 7.217 12.171 0.158 1.00 88.94 17 A 1 ATOM 128 C CB . ALA A 1 17 ? 4.681 10.387 -1.082 1.00 90.75 17 A 1 ATOM 129 O OXT . ALA A 1 17 ? 5.963 11.168 1.636 1.00 82.55 17 A 1 #