# 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_spkb22545 # _entry.id spkb22545 # 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" "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" "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 ILE 2 1 n CYS 3 1 n ARG 4 1 n SER 5 1 n PRO 6 1 n LEU 7 1 n ILE 8 1 n VAL 9 1 n VAL 10 1 n MET 11 1 n LEU 12 1 n PHE 13 1 n VAL 14 1 n ILE 15 1 n ALA 16 1 n ALA 17 1 n HIS 18 1 n THR 19 1 n VAL 20 1 n LEU 21 1 n ALA 22 # _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 @ 2025-07-10 11:17:52)" _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 92.62 _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 78.39 1 1 A ILE 2 2 79.48 1 2 A CYS 3 2 84.14 1 3 A ARG 4 2 78.75 1 4 A SER 5 2 90.95 1 5 A PRO 6 2 94.83 1 6 A LEU 7 2 94.56 1 7 A ILE 8 2 95.94 1 8 A VAL 9 2 96.74 1 9 A VAL 10 2 97.28 1 10 A MET 11 2 94.06 1 11 A LEU 12 2 96.57 1 12 A PHE 13 2 96.43 1 13 A VAL 14 2 97.78 1 14 A ILE 15 2 97.42 1 15 A ALA 16 2 98.47 1 16 A ALA 17 2 98.37 1 17 A HIS 18 2 95.03 1 18 A THR 19 2 96.32 1 19 A VAL 20 2 97.12 1 20 A LEU 21 2 95.27 1 21 A ALA 22 2 91.50 1 22 # _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 CYS . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n PRO . 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 VAL . 10 A 10 A 11 1 n MET . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n ALA . 17 A 17 A 18 1 n HIS . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n LEU . 21 A 21 A 22 1 n ALA . 22 A 22 # _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 ? 2.015 4.785 23.620 1.00 83.51 1 A 1 ATOM 2 C CA . MET A 1 1 ? 3.354 4.882 23.019 1.00 85.35 1 A 1 ATOM 3 C C . MET A 1 1 ? 3.460 3.961 21.814 1.00 86.77 1 A 1 ATOM 4 O O . MET A 1 1 ? 3.628 2.763 21.970 1.00 82.18 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.419 4.494 24.044 1.00 81.19 1 A 1 ATOM 6 C CG . MET A 1 1 ? 4.640 5.572 25.089 1.00 74.71 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.917 5.091 26.261 1.00 70.99 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.988 6.555 27.286 1.00 62.45 1 A 1 ATOM 9 N N . ILE A 1 2 ? 3.350 4.531 20.631 1.00 83.24 2 A 1 ATOM 10 C CA . ILE A 1 2 ? 3.480 3.762 19.402 1.00 83.87 2 A 1 ATOM 11 C C . ILE A 1 2 ? 4.364 4.504 18.412 1.00 85.63 2 A 1 ATOM 12 O O . ILE A 1 2 ? 4.199 5.705 18.195 1.00 81.83 2 A 1 ATOM 13 C CB . ILE A 1 2 ? 2.113 3.481 18.787 1.00 80.91 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? 2.254 2.444 17.674 1.00 75.55 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? 1.474 4.767 18.258 1.00 75.90 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? 0.964 1.780 17.323 1.00 68.89 2 A 1 ATOM 17 N N . CYS A 1 3 ? 5.306 3.776 17.827 1.00 87.84 3 A 1 ATOM 18 C CA . CYS A 1 3 ? 6.234 4.379 16.875 1.00 88.13 3 A 1 ATOM 19 C C . CYS A 1 3 ? 6.146 3.660 15.531 1.00 88.45 3 A 1 ATOM 20 O O . CYS A 1 3 ? 7.128 3.109 15.031 1.00 84.07 3 A 1 ATOM 21 C CB . CYS A 1 3 ? 7.661 4.326 17.427 1.00 83.75 3 A 1 ATOM 22 S SG . CYS A 1 3 ? 8.687 5.671 16.802 1.00 72.59 3 A 1 ATOM 23 N N . ARG A 1 4 ? 4.943 3.667 14.962 1.00 86.94 4 A 1 ATOM 24 C CA . ARG A 1 4 ? 4.709 3.009 13.685 1.00 88.49 4 A 1 ATOM 25 C C . ARG A 1 4 ? 4.812 4.013 12.542 1.00 90.08 4 A 1 ATOM 26 O O . ARG A 1 4 ? 4.762 5.222 12.758 1.00 87.76 4 A 1 ATOM 27 C CB . ARG A 1 4 ? 3.338 2.344 13.695 1.00 84.96 4 A 1 ATOM 28 C CG . ARG A 1 4 ? 3.227 1.220 12.692 1.00 78.41 4 A 1 ATOM 29 C CD . ARG A 1 4 ? 3.550 -0.121 13.341 1.00 76.53 4 A 1 ATOM 30 N NE . ARG A 1 4 ? 2.336 -0.741 13.875 1.00 72.32 4 A 1 ATOM 31 C CZ . ARG A 1 4 ? 2.245 -2.022 14.195 1.00 70.30 4 A 1 ATOM 32 N NH1 . ARG A 1 4 ? 3.281 -2.833 14.060 1.00 64.67 4 A 1 ATOM 33 N NH2 . ARG A 1 4 ? 1.104 -2.505 14.653 1.00 65.83 4 A 1 ATOM 34 N N . SER A 1 5 ? 4.930 3.511 11.337 1.00 91.85 5 A 1 ATOM 35 C CA . SER A 1 5 ? 5.032 4.355 10.152 1.00 93.90 5 A 1 ATOM 36 C C . SER A 1 5 ? 3.802 4.183 9.262 1.00 95.52 5 A 1 ATOM 37 O O . SER A 1 5 ? 3.810 3.368 8.340 1.00 94.59 5 A 1 ATOM 38 C CB . SER A 1 5 ? 6.297 4.013 9.376 1.00 90.56 5 A 1 ATOM 39 O OG . SER A 1 5 ? 7.440 4.170 10.187 1.00 79.27 5 A 1 ATOM 40 N N . PRO A 1 6 ? 2.744 4.943 9.530 1.00 95.18 6 A 1 ATOM 41 C CA . PRO A 1 6 ? 1.510 4.858 8.744 1.00 95.97 6 A 1 ATOM 42 C C . PRO A 1 6 ? 1.720 5.276 7.293 1.00 97.11 6 A 1 ATOM 43 O O . PRO A 1 6 ? 0.969 4.873 6.408 1.00 96.40 6 A 1 ATOM 44 C CB . PRO A 1 6 ? 0.560 5.818 9.464 1.00 94.26 6 A 1 ATOM 45 C CG . PRO A 1 6 ? 1.448 6.769 10.196 1.00 91.33 6 A 1 ATOM 46 C CD . PRO A 1 6 ? 2.675 5.983 10.565 1.00 93.53 6 A 1 ATOM 47 N N . LEU A 1 7 ? 2.748 6.069 7.050 1.00 96.54 7 A 1 ATOM 48 C CA . LEU A 1 7 ? 3.067 6.526 5.700 1.00 97.10 7 A 1 ATOM 49 C C . LEU A 1 7 ? 3.378 5.351 4.779 1.00 97.68 7 A 1 ATOM 50 O O . LEU A 1 7 ? 3.067 5.386 3.589 1.00 97.46 7 A 1 ATOM 51 C CB . LEU A 1 7 ? 4.258 7.481 5.745 1.00 96.68 7 A 1 ATOM 52 C CG . LEU A 1 7 ? 3.950 8.841 6.369 1.00 91.91 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? 5.237 9.585 6.691 1.00 89.91 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? 3.094 9.670 5.420 1.00 89.21 7 A 1 ATOM 55 N N . ILE A 1 8 ? 3.974 4.314 5.336 1.00 97.63 8 A 1 ATOM 56 C CA . ILE A 1 8 ? 4.314 3.126 4.564 1.00 97.55 8 A 1 ATOM 57 C C . ILE A 1 8 ? 3.045 2.444 4.070 1.00 97.96 8 A 1 ATOM 58 O O . ILE A 1 8 ? 2.973 1.994 2.926 1.00 97.76 8 A 1 ATOM 59 C CB . ILE A 1 8 ? 5.152 2.143 5.401 1.00 97.14 8 A 1 ATOM 60 C CG1 . ILE A 1 8 ? 6.467 2.798 5.839 1.00 94.68 8 A 1 ATOM 61 C CG2 . ILE A 1 8 ? 5.435 0.874 4.600 1.00 94.55 8 A 1 ATOM 62 C CD1 . ILE A 1 8 ? 7.249 1.974 6.843 1.00 90.21 8 A 1 ATOM 63 N N . VAL A 1 9 ? 2.055 2.368 4.939 1.00 97.62 9 A 1 ATOM 64 C CA . VAL A 1 9 ? 0.783 1.742 4.591 1.00 97.63 9 A 1 ATOM 65 C C . VAL A 1 9 ? 0.109 2.513 3.461 1.00 97.99 9 A 1 ATOM 66 O O . VAL A 1 9 ? -0.412 1.922 2.513 1.00 97.88 9 A 1 ATOM 67 C CB . VAL A 1 9 ? -0.150 1.674 5.810 1.00 97.01 9 A 1 ATOM 68 C CG1 . VAL A 1 9 ? -1.462 1.007 5.437 1.00 94.28 9 A 1 ATOM 69 C CG2 . VAL A 1 9 ? 0.519 0.929 6.951 1.00 94.76 9 A 1 ATOM 70 N N . VAL A 1 10 ? 0.130 3.826 3.567 1.00 98.16 10 A 1 ATOM 71 C CA . VAL A 1 10 ? -0.470 4.681 2.547 1.00 98.12 10 A 1 ATOM 72 C C . VAL A 1 10 ? 0.254 4.508 1.216 1.00 98.31 10 A 1 ATOM 73 O O . VAL A 1 10 ? -0.377 4.384 0.165 1.00 98.13 10 A 1 ATOM 74 C CB . VAL A 1 10 ? -0.430 6.159 2.977 1.00 97.73 10 A 1 ATOM 75 C CG1 . VAL A 1 10 ? -1.032 7.052 1.899 1.00 95.16 10 A 1 ATOM 76 C CG2 . VAL A 1 10 ? -1.175 6.353 4.288 1.00 95.37 10 A 1 ATOM 77 N N . MET A 1 11 ? 1.566 4.494 1.265 1.00 97.93 11 A 1 ATOM 78 C CA . MET A 1 11 ? 2.379 4.313 0.062 1.00 97.85 11 A 1 ATOM 79 C C . MET A 1 11 ? 2.085 2.973 -0.597 1.00 98.15 11 A 1 ATOM 80 O O . MET A 1 11 ? 1.934 2.890 -1.813 1.00 97.87 11 A 1 ATOM 81 C CB . MET A 1 11 ? 3.863 4.404 0.421 1.00 97.61 11 A 1 ATOM 82 C CG . MET A 1 11 ? 4.416 5.813 0.266 1.00 93.72 11 A 1 ATOM 83 S SD . MET A 1 11 ? 5.764 5.876 -0.899 1.00 88.21 11 A 1 ATOM 84 C CE . MET A 1 11 ? 6.237 7.598 -0.772 1.00 81.12 11 A 1 ATOM 85 N N . LEU A 1 12 ? 1.999 1.936 0.219 1.00 98.15 12 A 1 ATOM 86 C CA . LEU A 1 12 ? 1.711 0.600 -0.285 1.00 98.19 12 A 1 ATOM 87 C C . LEU A 1 12 ? 0.336 0.559 -0.944 1.00 98.43 12 A 1 ATOM 88 O O . LEU A 1 12 ? 0.147 -0.084 -1.973 1.00 98.30 12 A 1 ATOM 89 C CB . LEU A 1 12 ? 1.771 -0.418 0.856 1.00 97.95 12 A 1 ATOM 90 C CG . LEU A 1 12 ? 2.477 -1.714 0.469 1.00 94.25 12 A 1 ATOM 91 C CD1 . LEU A 1 12 ? 3.971 -1.605 0.733 1.00 93.35 12 A 1 ATOM 92 C CD2 . LEU A 1 12 ? 1.898 -2.889 1.237 1.00 93.93 12 A 1 ATOM 93 N N . PHE A 1 13 ? -0.614 1.247 -0.344 1.00 98.30 13 A 1 ATOM 94 C CA . PHE A 1 13 ? -1.973 1.303 -0.863 1.00 98.27 13 A 1 ATOM 95 C C . PHE A 1 13 ? -1.995 1.975 -2.232 1.00 98.41 13 A 1 ATOM 96 O O . PHE A 1 13 ? -2.660 1.509 -3.160 1.00 98.13 13 A 1 ATOM 97 C CB . PHE A 1 13 ? -2.868 2.059 0.119 1.00 98.10 13 A 1 ATOM 98 C CG . PHE A 1 13 ? -4.309 1.615 0.061 1.00 96.89 13 A 1 ATOM 99 C CD1 . PHE A 1 13 ? -4.719 0.466 0.726 1.00 94.84 13 A 1 ATOM 100 C CD2 . PHE A 1 13 ? -5.245 2.350 -0.653 1.00 95.06 13 A 1 ATOM 101 C CE1 . PHE A 1 13 ? -6.042 0.055 0.676 1.00 94.03 13 A 1 ATOM 102 C CE2 . PHE A 1 13 ? -6.572 1.940 -0.710 1.00 94.12 13 A 1 ATOM 103 C CZ . PHE A 1 13 ? -6.974 0.792 -0.046 1.00 94.61 13 A 1 ATOM 104 N N . VAL A 1 14 ? -1.257 3.061 -2.358 1.00 98.38 14 A 1 ATOM 105 C CA . VAL A 1 14 ? -1.179 3.787 -3.623 1.00 98.28 14 A 1 ATOM 106 C C . VAL A 1 14 ? -0.540 2.916 -4.698 1.00 98.38 14 A 1 ATOM 107 O O . VAL A 1 14 ? -1.017 2.862 -5.834 1.00 98.06 14 A 1 ATOM 108 C CB . VAL A 1 14 ? -0.384 5.094 -3.458 1.00 97.96 14 A 1 ATOM 109 C CG1 . VAL A 1 14 ? -0.212 5.796 -4.796 1.00 96.70 14 A 1 ATOM 110 C CG2 . VAL A 1 14 ? -1.085 6.022 -2.476 1.00 96.72 14 A 1 ATOM 111 N N . ILE A 1 15 ? 0.527 2.232 -4.338 1.00 98.38 15 A 1 ATOM 112 C CA . ILE A 1 15 ? 1.224 1.353 -5.268 1.00 98.19 15 A 1 ATOM 113 C C . ILE A 1 15 ? 0.311 0.213 -5.700 1.00 98.35 15 A 1 ATOM 114 O O . ILE A 1 15 ? 0.269 -0.147 -6.879 1.00 98.17 15 A 1 ATOM 115 C CB . ILE A 1 15 ? 2.505 0.792 -4.629 1.00 97.94 15 A 1 ATOM 116 C CG1 . ILE A 1 15 ? 3.496 1.923 -4.335 1.00 96.91 15 A 1 ATOM 117 C CG2 . ILE A 1 15 ? 3.151 -0.235 -5.562 1.00 96.92 15 A 1 ATOM 118 C CD1 . ILE A 1 15 ? 4.592 1.522 -3.373 1.00 94.53 15 A 1 ATOM 119 N N . ALA A 1 16 ? -0.412 -0.353 -4.743 1.00 98.62 16 A 1 ATOM 120 C CA . ALA A 1 16 ? -1.331 -1.445 -5.030 1.00 98.53 16 A 1 ATOM 121 C C . ALA A 1 16 ? -2.420 -0.992 -5.995 1.00 98.60 16 A 1 ATOM 122 O O . ALA A 1 16 ? -2.753 -1.700 -6.944 1.00 98.31 16 A 1 ATOM 123 C CB . ALA A 1 16 ? -1.955 -1.952 -3.733 1.00 98.28 16 A 1 ATOM 124 N N . ALA A 1 17 ? -2.958 0.193 -5.758 1.00 98.60 17 A 1 ATOM 125 C CA . ALA A 1 17 ? -4.001 0.744 -6.616 1.00 98.50 17 A 1 ATOM 126 C C . ALA A 1 17 ? -3.476 0.957 -8.033 1.00 98.51 17 A 1 ATOM 127 O O . ALA A 1 17 ? -4.164 0.666 -9.011 1.00 98.03 17 A 1 ATOM 128 C CB . ALA A 1 17 ? -4.511 2.056 -6.032 1.00 98.21 17 A 1 ATOM 129 N N . HIS A 1 18 ? -2.245 1.443 -8.143 1.00 98.39 18 A 1 ATOM 130 C CA . HIS A 1 18 ? -1.623 1.669 -9.443 1.00 98.27 18 A 1 ATOM 131 C C . HIS A 1 18 ? -1.370 0.350 -10.158 1.00 98.44 18 A 1 ATOM 132 O O . HIS A 1 18 ? -1.533 0.248 -11.370 1.00 97.97 18 A 1 ATOM 133 C CB . HIS A 1 18 ? -0.310 2.434 -9.268 1.00 97.81 18 A 1 ATOM 134 C CG . HIS A 1 18 ? -0.278 3.709 -10.061 1.00 96.28 18 A 1 ATOM 135 N ND1 . HIS A 1 18 ? 0.127 3.772 -11.370 1.00 88.59 18 A 1 ATOM 136 C CD2 . HIS A 1 18 ? -0.607 4.972 -9.707 1.00 90.25 18 A 1 ATOM 137 C CE1 . HIS A 1 18 ? 0.044 5.034 -11.781 1.00 91.76 18 A 1 ATOM 138 N NE2 . HIS A 1 18 ? -0.397 5.785 -10.797 1.00 92.55 18 A 1 ATOM 139 N N . THR A 1 19 ? -0.980 -0.659 -9.402 1.00 98.45 19 A 1 ATOM 140 C CA . THR A 1 19 ? -0.713 -1.983 -9.960 1.00 98.32 19 A 1 ATOM 141 C C . THR A 1 19 ? -1.985 -2.584 -10.546 1.00 98.37 19 A 1 ATOM 142 O O . THR A 1 19 ? -1.956 -3.207 -11.605 1.00 97.53 19 A 1 ATOM 143 C CB . THR A 1 19 ? -0.158 -2.922 -8.883 1.00 97.76 19 A 1 ATOM 144 O OG1 . THR A 1 19 ? 0.983 -2.337 -8.276 1.00 92.38 19 A 1 ATOM 145 C CG2 . THR A 1 19 ? 0.237 -4.260 -9.483 1.00 91.44 19 A 1 ATOM 146 N N . VAL A 1 20 ? -3.098 -2.408 -9.853 1.00 98.45 20 A 1 ATOM 147 C CA . VAL A 1 20 ? -4.386 -2.924 -10.319 1.00 98.31 20 A 1 ATOM 148 C C . VAL A 1 20 ? -4.818 -2.202 -11.590 1.00 98.32 20 A 1 ATOM 149 O O . VAL A 1 20 ? -5.405 -2.808 -12.491 1.00 97.66 20 A 1 ATOM 150 C CB . VAL A 1 20 ? -5.470 -2.773 -9.237 1.00 97.75 20 A 1 ATOM 151 C CG1 . VAL A 1 20 ? -6.832 -3.200 -9.771 1.00 94.62 20 A 1 ATOM 152 C CG2 . VAL A 1 20 ? -5.120 -3.594 -8.011 1.00 94.76 20 A 1 ATOM 153 N N . LEU A 1 21 ? -4.530 -0.915 -11.655 1.00 98.16 21 A 1 ATOM 154 C CA . LEU A 1 21 ? -4.879 -0.107 -12.818 1.00 97.92 21 A 1 ATOM 155 C C . LEU A 1 21 ? -4.011 -0.455 -14.022 1.00 97.87 21 A 1 ATOM 156 O O . LEU A 1 21 ? -4.463 -0.376 -15.165 1.00 97.06 21 A 1 ATOM 157 C CB . LEU A 1 21 ? -4.733 1.379 -12.484 1.00 97.42 21 A 1 ATOM 158 C CG . LEU A 1 21 ? -5.478 2.302 -13.444 1.00 94.49 21 A 1 ATOM 159 C CD1 . LEU A 1 21 ? -6.954 2.375 -13.076 1.00 90.15 21 A 1 ATOM 160 C CD2 . LEU A 1 21 ? -4.868 3.692 -13.434 1.00 89.05 21 A 1 ATOM 161 N N . ALA A 1 22 ? -2.771 -0.844 -13.759 1.00 96.38 22 A 1 ATOM 162 C CA . ALA A 1 22 ? -1.824 -1.174 -14.811 1.00 94.97 22 A 1 ATOM 163 C C . ALA A 1 22 ? -2.211 -2.444 -15.564 1.00 92.81 22 A 1 ATOM 164 O O . ALA A 1 22 ? -2.913 -3.297 -15.008 1.00 89.72 22 A 1 ATOM 165 C CB . ALA A 1 22 ? -0.421 -1.301 -14.228 1.00 92.26 22 A 1 ATOM 166 O OXT . ALA A 1 22 ? -1.797 -2.606 -16.710 1.00 82.84 22 A 1 #