# 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_spkb22453 # _entry.id spkb22453 # 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" "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" "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 LEU 2 1 n PHE 3 1 n THR 4 1 n THR 5 1 n PHE 6 1 n VAL 7 1 n SER 8 1 n LEU 9 1 n LEU 10 1 n LEU 11 1 n VAL 12 1 n ILE 13 1 n LEU 14 1 n CYS 15 1 n LEU 16 1 n VAL 17 1 n HIS 18 1 n VAL 19 1 n SER 20 1 n ALA 21 # _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 @ 2025-07-04 06:56:52)" _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 90.93 _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 80.87 1 1 A LEU 2 2 85.34 1 2 A PHE 3 2 87.56 1 3 A THR 4 2 90.06 1 4 A THR 5 2 90.72 1 5 A PHE 6 2 90.78 1 6 A VAL 7 2 92.67 1 7 A SER 8 2 92.54 1 8 A LEU 9 2 91.70 1 9 A LEU 10 2 92.51 1 10 A LEU 11 2 92.71 1 11 A VAL 12 2 95.08 1 12 A ILE 13 2 94.25 1 13 A LEU 14 2 92.91 1 14 A CYS 15 2 95.30 1 15 A LEU 16 2 93.32 1 16 A VAL 17 2 94.47 1 17 A HIS 18 2 90.66 1 18 A VAL 19 2 92.34 1 19 A SER 20 2 89.94 1 20 A ALA 21 2 86.48 1 21 # _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 LEU . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n CYS . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n HIS . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n SER . 20 A 20 A 21 1 n ALA . 21 A 21 # _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 ? -15.635 -6.803 4.035 1.00 87.57 1 A 1 ATOM 2 C CA . MET A 1 1 ? -14.605 -5.801 4.392 1.00 89.24 1 A 1 ATOM 3 C C . MET A 1 1 ? -13.717 -5.465 3.187 1.00 90.24 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.498 -5.479 3.286 1.00 87.26 1 A 1 ATOM 5 C CB . MET A 1 1 ? -13.745 -6.321 5.551 1.00 83.67 1 A 1 ATOM 6 C CG . MET A 1 1 ? -14.487 -6.273 6.883 1.00 76.84 1 A 1 ATOM 7 S SD . MET A 1 1 ? -13.361 -6.528 8.266 1.00 69.77 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.432 -6.105 9.642 1.00 62.35 1 A 1 ATOM 9 N N . LEU A 1 2 ? -14.342 -5.167 2.051 1.00 89.81 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -13.586 -4.831 0.839 1.00 91.07 2 A 1 ATOM 11 C C . LEU A 1 2 ? -12.775 -3.549 1.032 1.00 92.52 2 A 1 ATOM 12 O O . LEU A 1 2 ? -11.620 -3.481 0.620 1.00 91.21 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -14.562 -4.695 -0.335 1.00 87.95 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -15.043 -6.050 -0.866 1.00 80.17 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -16.360 -5.884 -1.616 1.00 75.62 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -13.999 -6.642 -1.811 1.00 74.36 2 A 1 ATOM 17 N N . PHE A 1 3 ? -13.358 -2.551 1.702 1.00 92.78 3 A 1 ATOM 18 C CA . PHE A 1 3 ? -12.687 -1.273 1.938 1.00 93.13 3 A 1 ATOM 19 C C . PHE A 1 3 ? -11.429 -1.447 2.783 1.00 94.33 3 A 1 ATOM 20 O O . PHE A 1 3 ? -10.401 -0.849 2.485 1.00 94.01 3 A 1 ATOM 21 C CB . PHE A 1 3 ? -13.660 -0.302 2.610 1.00 91.83 3 A 1 ATOM 22 C CG . PHE A 1 3 ? -14.585 0.366 1.621 1.00 87.24 3 A 1 ATOM 23 C CD1 . PHE A 1 3 ? -15.723 -0.293 1.154 1.00 83.50 3 A 1 ATOM 24 C CD2 . PHE A 1 3 ? -14.294 1.646 1.155 1.00 82.31 3 A 1 ATOM 25 C CE1 . PHE A 1 3 ? -16.568 0.322 0.226 1.00 81.51 3 A 1 ATOM 26 C CE2 . PHE A 1 3 ? -15.136 2.267 0.229 1.00 81.77 3 A 1 ATOM 27 C CZ . PHE A 1 3 ? -16.272 1.603 -0.235 1.00 80.71 3 A 1 ATOM 28 N N . THR A 1 4 ? -11.479 -2.282 3.815 1.00 92.85 4 A 1 ATOM 29 C CA . THR A 1 4 ? -10.317 -2.543 4.668 1.00 93.62 4 A 1 ATOM 30 C C . THR A 1 4 ? -9.204 -3.231 3.883 1.00 94.42 4 A 1 ATOM 31 O O . THR A 1 4 ? -8.032 -2.885 4.044 1.00 93.60 4 A 1 ATOM 32 C CB . THR A 1 4 ? -10.705 -3.390 5.892 1.00 92.06 4 A 1 ATOM 33 O OG1 . THR A 1 4 ? -11.859 -4.165 5.634 1.00 83.15 4 A 1 ATOM 34 C CG2 . THR A 1 4 ? -11.009 -2.507 7.087 1.00 80.75 4 A 1 ATOM 35 N N . THR A 1 5 ? -9.551 -4.153 3.006 1.00 92.93 5 A 1 ATOM 36 C CA . THR A 1 5 ? -8.572 -4.818 2.142 1.00 93.67 5 A 1 ATOM 37 C C . THR A 1 5 ? -7.936 -3.819 1.178 1.00 94.73 5 A 1 ATOM 38 O O . THR A 1 5 ? -6.722 -3.835 0.985 1.00 94.02 5 A 1 ATOM 39 C CB . THR A 1 5 ? -9.242 -5.954 1.360 1.00 92.49 5 A 1 ATOM 40 O OG1 . THR A 1 5 ? -10.013 -6.754 2.233 1.00 84.42 5 A 1 ATOM 41 C CG2 . THR A 1 5 ? -8.206 -6.850 0.700 1.00 82.76 5 A 1 ATOM 42 N N . PHE A 1 6 ? -8.735 -2.928 0.604 1.00 93.05 6 A 1 ATOM 43 C CA . PHE A 1 6 ? -8.230 -1.885 -0.286 1.00 93.50 6 A 1 ATOM 44 C C . PHE A 1 6 ? -7.315 -0.920 0.460 1.00 94.66 6 A 1 ATOM 45 O O . PHE A 1 6 ? -6.270 -0.543 -0.061 1.00 94.55 6 A 1 ATOM 46 C CB . PHE A 1 6 ? -9.400 -1.135 -0.926 1.00 92.90 6 A 1 ATOM 47 C CG . PHE A 1 6 ? -9.892 -1.783 -2.202 1.00 91.49 6 A 1 ATOM 48 C CD1 . PHE A 1 6 ? -10.548 -3.013 -2.170 1.00 88.58 6 A 1 ATOM 49 C CD2 . PHE A 1 6 ? -9.679 -1.157 -3.428 1.00 88.90 6 A 1 ATOM 50 C CE1 . PHE A 1 6 ? -10.988 -3.616 -3.349 1.00 87.21 6 A 1 ATOM 51 C CE2 . PHE A 1 6 ? -10.123 -1.752 -4.611 1.00 87.32 6 A 1 ATOM 52 C CZ . PHE A 1 6 ? -10.774 -2.980 -4.571 1.00 86.40 6 A 1 ATOM 53 N N . VAL A 1 7 ? -7.666 -0.550 1.686 1.00 94.12 7 A 1 ATOM 54 C CA . VAL A 1 7 ? -6.825 0.323 2.517 1.00 94.26 7 A 1 ATOM 55 C C . VAL A 1 7 ? -5.492 -0.361 2.826 1.00 95.20 7 A 1 ATOM 56 O O . VAL A 1 7 ? -4.442 0.272 2.741 1.00 95.02 7 A 1 ATOM 57 C CB . VAL A 1 7 ? -7.566 0.721 3.808 1.00 93.03 7 A 1 ATOM 58 C CG1 . VAL A 1 7 ? -6.650 1.436 4.797 1.00 88.62 7 A 1 ATOM 59 C CG2 . VAL A 1 7 ? -8.730 1.648 3.474 1.00 88.43 7 A 1 ATOM 60 N N . SER A 1 8 ? -5.520 -1.645 3.145 1.00 94.30 8 A 1 ATOM 61 C CA . SER A 1 8 ? -4.296 -2.413 3.388 1.00 94.90 8 A 1 ATOM 62 C C . SER A 1 8 ? -3.426 -2.469 2.133 1.00 95.70 8 A 1 ATOM 63 O O . SER A 1 8 ? -2.213 -2.298 2.214 1.00 94.89 8 A 1 ATOM 64 C CB . SER A 1 8 ? -4.640 -3.834 3.838 1.00 93.78 8 A 1 ATOM 65 O OG . SER A 1 8 ? -5.333 -3.817 5.064 1.00 81.66 8 A 1 ATOM 66 N N . LEU A 1 9 ? -4.037 -2.671 0.976 1.00 94.67 9 A 1 ATOM 67 C CA . LEU A 1 9 ? -3.327 -2.667 -0.302 1.00 94.71 9 A 1 ATOM 68 C C . LEU A 1 9 ? -2.690 -1.304 -0.566 1.00 95.53 9 A 1 ATOM 69 O O . LEU A 1 9 ? -1.539 -1.227 -0.994 1.00 95.41 9 A 1 ATOM 70 C CB . LEU A 1 9 ? -4.309 -3.030 -1.424 1.00 94.30 9 A 1 ATOM 71 C CG . LEU A 1 9 ? -3.603 -3.384 -2.738 1.00 88.12 9 A 1 ATOM 72 C CD1 . LEU A 1 9 ? -3.309 -4.882 -2.802 1.00 84.72 9 A 1 ATOM 73 C CD2 . LEU A 1 9 ? -4.461 -2.988 -3.929 1.00 86.14 9 A 1 ATOM 74 N N . LEU A 1 10 ? -3.418 -0.232 -0.283 1.00 95.52 10 A 1 ATOM 75 C CA . LEU A 1 10 ? -2.918 1.131 -0.446 1.00 95.53 10 A 1 ATOM 76 C C . LEU A 1 10 ? -1.697 1.370 0.439 1.00 96.16 10 A 1 ATOM 77 O O . LEU A 1 10 ? -0.722 1.978 0.001 1.00 96.18 10 A 1 ATOM 78 C CB . LEU A 1 10 ? -4.034 2.124 -0.098 1.00 94.90 10 A 1 ATOM 79 C CG . LEU A 1 10 ? -3.897 3.445 -0.861 1.00 88.65 10 A 1 ATOM 80 C CD1 . LEU A 1 10 ? -4.804 3.444 -2.093 1.00 85.90 10 A 1 ATOM 81 C CD2 . LEU A 1 10 ? -4.265 4.622 0.027 1.00 87.23 10 A 1 ATOM 82 N N . LEU A 1 11 ? -1.733 0.872 1.670 1.00 96.28 11 A 1 ATOM 83 C CA . LEU A 1 11 ? -0.613 0.978 2.608 1.00 96.25 11 A 1 ATOM 84 C C . LEU A 1 11 ? 0.623 0.253 2.079 1.00 96.77 11 A 1 ATOM 85 O O . LEU A 1 11 ? 1.736 0.773 2.168 1.00 96.44 11 A 1 ATOM 86 C CB . LEU A 1 11 ? -1.047 0.407 3.966 1.00 95.75 11 A 1 ATOM 87 C CG . LEU A 1 11 ? -1.139 1.472 5.063 1.00 88.24 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? -2.126 1.046 6.142 1.00 85.02 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? 0.228 1.699 5.696 1.00 86.91 11 A 1 ATOM 90 N N . VAL A 1 12 ? 0.430 -0.932 1.509 1.00 96.43 12 A 1 ATOM 91 C CA . VAL A 1 12 ? 1.534 -1.703 0.924 1.00 96.35 12 A 1 ATOM 92 C C . VAL A 1 12 ? 2.144 -0.950 -0.257 1.00 96.73 12 A 1 ATOM 93 O O . VAL A 1 12 ? 3.368 -0.863 -0.368 1.00 95.96 12 A 1 ATOM 94 C CB . VAL A 1 12 ? 1.056 -3.107 0.501 1.00 95.65 12 A 1 ATOM 95 C CG1 . VAL A 1 12 ? 2.132 -3.864 -0.276 1.00 92.33 12 A 1 ATOM 96 C CG2 . VAL A 1 12 ? 0.686 -3.928 1.733 1.00 92.13 12 A 1 ATOM 97 N N . ILE A 1 13 ? 1.310 -0.381 -1.112 1.00 95.99 13 A 1 ATOM 98 C CA . ILE A 1 13 ? 1.778 0.411 -2.254 1.00 95.77 13 A 1 ATOM 99 C C . ILE A 1 13 ? 2.556 1.634 -1.763 1.00 96.09 13 A 1 ATOM 100 O O . ILE A 1 13 ? 3.629 1.939 -2.289 1.00 95.33 13 A 1 ATOM 101 C CB . ILE A 1 13 ? 0.587 0.821 -3.145 1.00 95.48 13 A 1 ATOM 102 C CG1 . ILE A 1 13 ? -0.023 -0.414 -3.835 1.00 93.44 13 A 1 ATOM 103 C CG2 . ILE A 1 13 ? 1.037 1.834 -4.216 1.00 92.85 13 A 1 ATOM 104 C CD1 . ILE A 1 13 ? -1.417 -0.166 -4.392 1.00 89.08 13 A 1 ATOM 105 N N . LEU A 1 14 ? 2.044 2.308 -0.744 1.00 96.33 14 A 1 ATOM 106 C CA . LEU A 1 14 ? 2.711 3.471 -0.158 1.00 95.97 14 A 1 ATOM 107 C C . LEU A 1 14 ? 4.080 3.089 0.401 1.00 96.38 14 A 1 ATOM 108 O O . LEU A 1 14 ? 5.058 3.809 0.202 1.00 95.82 14 A 1 ATOM 109 C CB . LEU A 1 14 ? 1.810 4.065 0.935 1.00 95.42 14 A 1 ATOM 110 C CG . LEU A 1 14 ? 1.443 5.528 0.678 1.00 89.35 14 A 1 ATOM 111 C CD1 . LEU A 1 14 ? 0.111 5.866 1.330 1.00 86.12 14 A 1 ATOM 112 C CD2 . LEU A 1 14 ? 2.521 6.457 1.217 1.00 87.87 14 A 1 ATOM 113 N N . CYS A 1 15 ? 4.162 1.948 1.069 1.00 96.52 15 A 1 ATOM 114 C CA . CYS A 1 15 ? 5.426 1.442 1.602 1.00 96.56 15 A 1 ATOM 115 C C . CYS A 1 15 ? 6.415 1.144 0.468 1.00 96.60 15 A 1 ATOM 116 O O . CYS A 1 15 ? 7.589 1.497 0.560 1.00 95.12 15 A 1 ATOM 117 C CB . CYS A 1 15 ? 5.138 0.190 2.444 1.00 96.10 15 A 1 ATOM 118 S SG . CYS A 1 15 ? 6.578 -0.265 3.431 1.00 90.88 15 A 1 ATOM 119 N N . LEU A 1 16 ? 5.944 0.541 -0.615 1.00 96.29 16 A 1 ATOM 120 C CA . LEU A 1 16 ? 6.773 0.236 -1.784 1.00 96.18 16 A 1 ATOM 121 C C . LEU A 1 16 ? 7.323 1.514 -2.418 1.00 96.26 16 A 1 ATOM 122 O O . LEU A 1 16 ? 8.512 1.593 -2.735 1.00 95.21 16 A 1 ATOM 123 C CB . LEU A 1 16 ? 5.934 -0.564 -2.794 1.00 95.50 16 A 1 ATOM 124 C CG . LEU A 1 16 ? 6.519 -1.947 -3.107 1.00 91.04 16 A 1 ATOM 125 C CD1 . LEU A 1 16 ? 5.418 -2.919 -3.503 1.00 87.82 16 A 1 ATOM 126 C CD2 . LEU A 1 16 ? 7.541 -1.853 -4.231 1.00 88.23 16 A 1 ATOM 127 N N . VAL A 1 17 ? 6.466 2.518 -2.570 1.00 96.82 17 A 1 ATOM 128 C CA . VAL A 1 17 ? 6.875 3.812 -3.127 1.00 96.42 17 A 1 ATOM 129 C C . VAL A 1 17 ? 7.868 4.504 -2.197 1.00 96.57 17 A 1 ATOM 130 O O . VAL A 1 17 ? 8.855 5.075 -2.659 1.00 95.49 17 A 1 ATOM 131 C CB . VAL A 1 17 ? 5.641 4.697 -3.385 1.00 95.23 17 A 1 ATOM 132 C CG1 . VAL A 1 17 ? 6.039 6.105 -3.818 1.00 90.63 17 A 1 ATOM 133 C CG2 . VAL A 1 17 ? 4.770 4.084 -4.482 1.00 90.11 17 A 1 ATOM 134 N N . HIS A 1 18 ? 7.644 4.422 -0.900 1.00 95.69 18 A 1 ATOM 135 C CA . HIS A 1 18 ? 8.540 5.032 0.087 1.00 95.93 18 A 1 ATOM 136 C C . HIS A 1 18 ? 9.924 4.380 0.069 1.00 96.30 18 A 1 ATOM 137 O O . HIS A 1 18 ? 10.935 5.063 0.207 1.00 94.78 18 A 1 ATOM 138 C CB . HIS A 1 18 ? 7.914 4.922 1.478 1.00 94.80 18 A 1 ATOM 139 C CG . HIS A 1 18 ? 8.679 5.714 2.498 1.00 91.52 18 A 1 ATOM 140 N ND1 . HIS A 1 18 ? 9.619 5.185 3.346 1.00 81.65 18 A 1 ATOM 141 C CD2 . HIS A 1 18 ? 8.618 7.043 2.763 1.00 83.64 18 A 1 ATOM 142 C CE1 . HIS A 1 18 ? 10.106 6.178 4.103 1.00 85.27 18 A 1 ATOM 143 N NE2 . HIS A 1 18 ? 9.524 7.314 3.778 1.00 87.01 18 A 1 ATOM 144 N N . VAL A 1 19 ? 9.983 3.060 -0.118 1.00 95.92 19 A 1 ATOM 145 C CA . VAL A 1 19 ? 11.266 2.346 -0.219 1.00 95.32 19 A 1 ATOM 146 C C . VAL A 1 19 ? 11.998 2.725 -1.509 1.00 95.14 19 A 1 ATOM 147 O O . VAL A 1 19 ? 13.231 2.762 -1.537 1.00 93.15 19 A 1 ATOM 148 C CB . VAL A 1 19 ? 11.042 0.822 -0.131 1.00 93.29 19 A 1 ATOM 149 C CG1 . VAL A 1 19 ? 12.315 0.037 -0.442 1.00 86.94 19 A 1 ATOM 150 C CG2 . VAL A 1 19 ? 10.573 0.436 1.266 1.00 86.62 19 A 1 ATOM 151 N N . SER A 1 20 ? 11.254 3.019 -2.564 1.00 94.48 20 A 1 ATOM 152 C CA . SER A 1 20 ? 11.828 3.430 -3.848 1.00 93.81 20 A 1 ATOM 153 C C . SER A 1 20 ? 12.260 4.900 -3.864 1.00 92.47 20 A 1 ATOM 154 O O . SER A 1 20 ? 13.003 5.308 -4.761 1.00 88.33 20 A 1 ATOM 155 C CB . SER A 1 20 ? 10.816 3.172 -4.966 1.00 91.32 20 A 1 ATOM 156 O OG . SER A 1 20 ? 11.403 3.421 -6.229 1.00 79.20 20 A 1 ATOM 157 N N . ALA A 1 21 ? 11.795 5.693 -2.900 1.00 93.58 21 A 1 ATOM 158 C CA . ALA A 1 21 ? 12.095 7.121 -2.820 1.00 91.78 21 A 1 ATOM 159 C C . ALA A 1 21 ? 13.220 7.415 -1.828 1.00 87.96 21 A 1 ATOM 160 O O . ALA A 1 21 ? 13.374 6.662 -0.845 1.00 83.12 21 A 1 ATOM 161 C CB . ALA A 1 21 ? 10.829 7.896 -2.462 1.00 87.21 21 A 1 ATOM 162 O OXT . ALA A 1 21 ? 13.939 8.412 -2.030 1.00 75.25 21 A 1 #