# 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_spkb31714 # _entry.id spkb31714 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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 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 CYS 2 1 n PRO 3 1 n LEU 4 1 n ARG 5 1 n SER 6 1 n LEU 7 1 n PHE 8 1 n LEU 9 1 n MET 10 1 n ALA 11 1 n THR 12 1 n LEU 13 1 n VAL 14 1 n PHE 15 1 n LEU 16 1 n ASN 17 1 n HIS 18 1 n LEU 19 1 n ASP 20 1 n HIS 21 1 n LEU 22 1 n SER 23 1 n LEU 24 1 n ALA 25 # _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 @ 2025-07-12 13:32:59)" _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 90.40 _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 76.33 1 1 A CYS 2 2 82.52 1 2 A PRO 3 2 89.77 1 3 A LEU 4 2 89.70 1 4 A ARG 5 2 84.73 1 5 A SER 6 2 93.04 1 6 A LEU 7 2 92.50 1 7 A PHE 8 2 93.70 1 8 A LEU 9 2 92.58 1 9 A MET 10 2 90.89 1 10 A ALA 11 2 96.41 1 11 A THR 12 2 94.33 1 12 A LEU 13 2 93.17 1 13 A VAL 14 2 96.00 1 14 A PHE 15 2 94.17 1 15 A LEU 16 2 94.37 1 16 A ASN 17 2 92.94 1 17 A HIS 18 2 90.91 1 18 A LEU 19 2 93.23 1 19 A ASP 20 2 90.38 1 20 A HIS 21 2 88.30 1 21 A LEU 22 2 90.94 1 22 A SER 23 2 90.13 1 23 A LEU 24 2 86.44 1 24 A ALA 25 2 82.49 1 25 # _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 CYS . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n MET . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n ASN . 17 A 17 A 18 1 n HIS . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n ASP . 20 A 20 A 21 1 n HIS . 21 A 21 A 22 1 n LEU . 22 A 22 A 23 1 n SER . 23 A 23 A 24 1 n LEU . 24 A 24 A 25 1 n ALA . 25 A 25 # _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 ? -18.201 -8.252 -4.948 1.00 83.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? -17.707 -6.862 -4.891 1.00 83.15 1 A 1 ATOM 3 C C . MET A 1 1 ? -16.849 -6.727 -3.642 1.00 82.82 1 A 1 ATOM 4 O O . MET A 1 1 ? -17.346 -6.992 -2.558 1.00 78.75 1 A 1 ATOM 5 C CB . MET A 1 1 ? -18.878 -5.874 -4.845 1.00 78.74 1 A 1 ATOM 6 C CG . MET A 1 1 ? -19.569 -5.761 -6.212 1.00 74.77 1 A 1 ATOM 7 S SD . MET A 1 1 ? -21.025 -4.688 -6.149 1.00 68.35 1 A 1 ATOM 8 C CE . MET A 1 1 ? -21.297 -4.401 -7.911 1.00 60.97 1 A 1 ATOM 9 N N . CYS A 1 2 ? -15.576 -6.392 -3.779 1.00 85.53 2 A 1 ATOM 10 C CA . CYS A 1 2 ? -14.716 -6.166 -2.617 1.00 86.53 2 A 1 ATOM 11 C C . CYS A 1 2 ? -15.130 -4.858 -1.936 1.00 88.46 2 A 1 ATOM 12 O O . CYS A 1 2 ? -15.335 -3.860 -2.633 1.00 85.91 2 A 1 ATOM 13 C CB . CYS A 1 2 ? -13.251 -6.124 -3.052 1.00 79.15 2 A 1 ATOM 14 S SG . CYS A 1 2 ? -12.772 -7.745 -3.727 1.00 69.55 2 A 1 ATOM 15 N N . PRO A 1 3 ? -15.266 -4.838 -0.606 1.00 90.37 3 A 1 ATOM 16 C CA . PRO A 1 3 ? -15.577 -3.604 0.095 1.00 91.84 3 A 1 ATOM 17 C C . PRO A 1 3 ? -14.430 -2.603 -0.097 1.00 93.28 3 A 1 ATOM 18 O O . PRO A 1 3 ? -13.255 -2.974 -0.017 1.00 90.98 3 A 1 ATOM 19 C CB . PRO A 1 3 ? -15.788 -4.023 1.554 1.00 88.34 3 A 1 ATOM 20 C CG . PRO A 1 3 ? -14.981 -5.314 1.691 1.00 85.10 3 A 1 ATOM 21 C CD . PRO A 1 3 ? -15.065 -5.937 0.300 1.00 88.48 3 A 1 ATOM 22 N N . LEU A 1 4 ? -14.757 -1.328 -0.290 1.00 93.00 4 A 1 ATOM 23 C CA . LEU A 1 4 ? -13.773 -0.250 -0.481 1.00 94.00 4 A 1 ATOM 24 C C . LEU A 1 4 ? -12.714 -0.227 0.630 1.00 94.39 4 A 1 ATOM 25 O O . LEU A 1 4 ? -11.545 0.045 0.367 1.00 93.18 4 A 1 ATOM 26 C CB . LEU A 1 4 ? -14.509 1.099 -0.514 1.00 93.05 4 A 1 ATOM 27 C CG . LEU A 1 4 ? -15.354 1.324 -1.775 1.00 87.08 4 A 1 ATOM 28 C CD1 . LEU A 1 4 ? -16.204 2.579 -1.595 1.00 82.11 4 A 1 ATOM 29 C CD2 . LEU A 1 4 ? -14.481 1.500 -3.014 1.00 80.79 4 A 1 ATOM 30 N N . ARG A 1 5 ? -13.116 -0.589 1.845 1.00 94.14 5 A 1 ATOM 31 C CA . ARG A 1 5 ? -12.205 -0.702 2.995 1.00 94.20 5 A 1 ATOM 32 C C . ARG A 1 5 ? -11.113 -1.751 2.769 1.00 94.66 5 A 1 ATOM 33 O O . ARG A 1 5 ? -9.959 -1.503 3.113 1.00 94.34 5 A 1 ATOM 34 C CB . ARG A 1 5 ? -13.042 -1.010 4.246 1.00 93.44 5 A 1 ATOM 35 C CG . ARG A 1 5 ? -12.196 -0.961 5.519 1.00 85.80 5 A 1 ATOM 36 C CD . ARG A 1 5 ? -13.081 -1.169 6.747 1.00 83.24 5 A 1 ATOM 37 N NE . ARG A 1 5 ? -12.281 -1.141 7.988 1.00 78.03 5 A 1 ATOM 38 C CZ . ARG A 1 5 ? -12.756 -1.233 9.218 1.00 75.28 5 A 1 ATOM 39 N NH1 . ARG A 1 5 ? -14.034 -1.367 9.454 1.00 69.27 5 A 1 ATOM 40 N NH2 . ARG A 1 5 ? -11.943 -1.202 10.234 1.00 69.66 5 A 1 ATOM 41 N N . SER A 1 6 ? -11.438 -2.887 2.185 1.00 95.29 6 A 1 ATOM 42 C CA . SER A 1 6 ? -10.459 -3.934 1.879 1.00 95.31 6 A 1 ATOM 43 C C . SER A 1 6 ? -9.508 -3.486 0.771 1.00 95.77 6 A 1 ATOM 44 O O . SER A 1 6 ? -8.305 -3.694 0.876 1.00 95.11 6 A 1 ATOM 45 C CB . SER A 1 6 ? -11.181 -5.217 1.467 1.00 94.12 6 A 1 ATOM 46 O OG . SER A 1 6 ? -10.252 -6.270 1.330 1.00 82.63 6 A 1 ATOM 47 N N . LEU A 1 7 ? -10.031 -2.814 -0.241 1.00 95.51 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -9.235 -2.251 -1.327 1.00 95.72 7 A 1 ATOM 49 C C . LEU A 1 7 ? -8.258 -1.193 -0.807 1.00 96.30 7 A 1 ATOM 50 O O . LEU A 1 7 ? -7.091 -1.187 -1.187 1.00 96.30 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -10.188 -1.647 -2.372 1.00 95.60 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -9.495 -1.454 -3.731 1.00 88.90 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -9.657 -2.703 -4.600 1.00 85.03 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -10.090 -0.265 -4.474 1.00 86.64 7 A 1 ATOM 55 N N . PHE A 1 8 ? -8.712 -0.328 0.097 1.00 96.39 8 A 1 ATOM 56 C CA . PHE A 1 8 ? -7.885 0.701 0.724 1.00 96.58 8 A 1 ATOM 57 C C . PHE A 1 8 ? -6.743 0.085 1.540 1.00 96.92 8 A 1 ATOM 58 O O . PHE A 1 8 ? -5.596 0.502 1.390 1.00 96.74 8 A 1 ATOM 59 C CB . PHE A 1 8 ? -8.768 1.595 1.598 1.00 96.48 8 A 1 ATOM 60 C CG . PHE A 1 8 ? -7.990 2.720 2.245 1.00 94.47 8 A 1 ATOM 61 C CD1 . PHE A 1 8 ? -7.523 2.594 3.567 1.00 90.92 8 A 1 ATOM 62 C CD2 . PHE A 1 8 ? -7.689 3.875 1.508 1.00 91.61 8 A 1 ATOM 63 C CE1 . PHE A 1 8 ? -6.764 3.622 4.148 1.00 89.93 8 A 1 ATOM 64 C CE2 . PHE A 1 8 ? -6.930 4.902 2.090 1.00 89.92 8 A 1 ATOM 65 C CZ . PHE A 1 8 ? -6.465 4.776 3.407 1.00 90.69 8 A 1 ATOM 66 N N . LEU A 1 9 ? -7.028 -0.931 2.343 1.00 96.38 9 A 1 ATOM 67 C CA . LEU A 1 9 ? -6.001 -1.630 3.118 1.00 95.99 9 A 1 ATOM 68 C C . LEU A 1 9 ? -4.973 -2.309 2.205 1.00 96.50 9 A 1 ATOM 69 O O . LEU A 1 9 ? -3.774 -2.179 2.439 1.00 96.59 9 A 1 ATOM 70 C CB . LEU A 1 9 ? -6.664 -2.657 4.046 1.00 95.87 9 A 1 ATOM 71 C CG . LEU A 1 9 ? -7.395 -2.042 5.242 1.00 88.60 9 A 1 ATOM 72 C CD1 . LEU A 1 9 ? -8.193 -3.134 5.963 1.00 84.70 9 A 1 ATOM 73 C CD2 . LEU A 1 9 ? -6.433 -1.412 6.247 1.00 85.98 9 A 1 ATOM 74 N N . MET A 1 10 ? -5.420 -2.970 1.150 1.00 96.09 10 A 1 ATOM 75 C CA . MET A 1 10 ? -4.529 -3.576 0.162 1.00 95.78 10 A 1 ATOM 76 C C . MET A 1 10 ? -3.649 -2.527 -0.517 1.00 96.49 10 A 1 ATOM 77 O O . MET A 1 10 ? -2.438 -2.701 -0.590 1.00 96.29 10 A 1 ATOM 78 C CB . MET A 1 10 ? -5.354 -4.348 -0.878 1.00 95.28 10 A 1 ATOM 79 C CG . MET A 1 10 ? -4.972 -5.823 -0.890 1.00 90.65 10 A 1 ATOM 80 S SD . MET A 1 10 ? -5.791 -6.763 -2.192 1.00 81.69 10 A 1 ATOM 81 C CE . MET A 1 10 ? -5.284 -8.437 -1.740 1.00 74.82 10 A 1 ATOM 82 N N . ALA A 1 11 ? -4.230 -1.426 -0.964 1.00 96.24 11 A 1 ATOM 83 C CA . ALA A 1 11 ? -3.494 -0.337 -1.597 1.00 96.32 11 A 1 ATOM 84 C C . ALA A 1 11 ? -2.454 0.279 -0.648 1.00 97.06 11 A 1 ATOM 85 O O . ALA A 1 11 ? -1.332 0.544 -1.066 1.00 96.63 11 A 1 ATOM 86 C CB . ALA A 1 11 ? -4.499 0.716 -2.078 1.00 95.81 11 A 1 ATOM 87 N N . THR A 1 12 ? -2.793 0.447 0.621 1.00 96.41 12 A 1 ATOM 88 C CA . THR A 1 12 ? -1.863 0.967 1.634 1.00 96.53 12 A 1 ATOM 89 C C . THR A 1 12 ? -0.683 0.017 1.842 1.00 96.95 12 A 1 ATOM 90 O O . THR A 1 12 ? 0.459 0.468 1.875 1.00 96.04 12 A 1 ATOM 91 C CB . THR A 1 12 ? -2.584 1.205 2.967 1.00 95.96 12 A 1 ATOM 92 O OG1 . THR A 1 12 ? -3.671 2.085 2.793 1.00 90.18 12 A 1 ATOM 93 C CG2 . THR A 1 12 ? -1.672 1.854 4.008 1.00 88.26 12 A 1 ATOM 94 N N . LEU A 1 13 ? -0.926 -1.282 1.935 1.00 97.13 13 A 1 ATOM 95 C CA . LEU A 1 13 ? 0.141 -2.272 2.084 1.00 96.82 13 A 1 ATOM 96 C C . LEU A 1 13 ? 1.057 -2.308 0.856 1.00 97.17 13 A 1 ATOM 97 O O . LEU A 1 13 ? 2.274 -2.333 1.010 1.00 96.82 13 A 1 ATOM 98 C CB . LEU A 1 13 ? -0.476 -3.657 2.328 1.00 96.47 13 A 1 ATOM 99 C CG . LEU A 1 13 ? -1.089 -3.829 3.725 1.00 89.82 13 A 1 ATOM 100 C CD1 . LEU A 1 13 ? -1.847 -5.161 3.776 1.00 84.61 13 A 1 ATOM 101 C CD2 . LEU A 1 13 ? -0.026 -3.838 4.822 1.00 86.52 13 A 1 ATOM 102 N N . VAL A 1 14 ? 0.494 -2.261 -0.338 1.00 97.55 14 A 1 ATOM 103 C CA . VAL A 1 14 ? 1.265 -2.205 -1.587 1.00 97.20 14 A 1 ATOM 104 C C . VAL A 1 14 ? 2.096 -0.925 -1.653 1.00 97.52 14 A 1 ATOM 105 O O . VAL A 1 14 ? 3.266 -0.978 -2.015 1.00 97.12 14 A 1 ATOM 106 C CB . VAL A 1 14 ? 0.335 -2.326 -2.806 1.00 96.49 14 A 1 ATOM 107 C CG1 . VAL A 1 14 ? 1.064 -2.078 -4.129 1.00 93.09 14 A 1 ATOM 108 C CG2 . VAL A 1 14 ? -0.267 -3.733 -2.879 1.00 93.00 14 A 1 ATOM 109 N N . PHE A 1 15 ? 1.527 0.204 -1.262 1.00 97.45 15 A 1 ATOM 110 C CA . PHE A 1 15 ? 2.234 1.481 -1.235 1.00 97.33 15 A 1 ATOM 111 C C . PHE A 1 15 ? 3.413 1.460 -0.255 1.00 97.51 15 A 1 ATOM 112 O O . PHE A 1 15 ? 4.516 1.858 -0.621 1.00 97.11 15 A 1 ATOM 113 C CB . PHE A 1 15 ? 1.240 2.591 -0.885 1.00 97.08 15 A 1 ATOM 114 C CG . PHE A 1 15 ? 1.883 3.961 -0.838 1.00 95.15 15 A 1 ATOM 115 C CD1 . PHE A 1 15 ? 2.149 4.579 0.395 1.00 90.70 15 A 1 ATOM 116 C CD2 . PHE A 1 15 ? 2.229 4.608 -2.032 1.00 92.08 15 A 1 ATOM 117 C CE1 . PHE A 1 15 ? 2.748 5.846 0.434 1.00 89.89 15 A 1 ATOM 118 C CE2 . PHE A 1 15 ? 2.831 5.874 -1.994 1.00 90.65 15 A 1 ATOM 119 C CZ . PHE A 1 15 ? 3.090 6.493 -0.763 1.00 90.93 15 A 1 ATOM 120 N N . LEU A 1 16 ? 3.216 0.946 0.953 1.00 97.46 16 A 1 ATOM 121 C CA . LEU A 1 16 ? 4.288 0.817 1.941 1.00 97.14 16 A 1 ATOM 122 C C . LEU A 1 16 ? 5.387 -0.136 1.458 1.00 97.12 16 A 1 ATOM 123 O O . LEU A 1 16 ? 6.566 0.190 1.578 1.00 96.62 16 A 1 ATOM 124 C CB . LEU A 1 16 ? 3.703 0.326 3.275 1.00 96.85 16 A 1 ATOM 125 C CG . LEU A 1 16 ? 2.852 1.369 4.010 1.00 92.93 16 A 1 ATOM 126 C CD1 . LEU A 1 16 ? 2.175 0.706 5.213 1.00 87.55 16 A 1 ATOM 127 C CD2 . LEU A 1 16 ? 3.685 2.545 4.519 1.00 89.31 16 A 1 ATOM 128 N N . ASN A 1 17 ? 5.015 -1.251 0.863 1.00 97.26 17 A 1 ATOM 129 C CA . ASN A 1 17 ? 5.970 -2.191 0.280 1.00 97.00 17 A 1 ATOM 130 C C . ASN A 1 17 ? 6.746 -1.556 -0.883 1.00 97.25 17 A 1 ATOM 131 O O . ASN A 1 17 ? 7.949 -1.761 -1.007 1.00 96.77 17 A 1 ATOM 132 C CB . ASN A 1 17 ? 5.192 -3.434 -0.172 1.00 96.57 17 A 1 ATOM 133 C CG . ASN A 1 17 ? 6.128 -4.556 -0.563 1.00 92.21 17 A 1 ATOM 134 O OD1 . ASN A 1 17 ? 6.534 -4.691 -1.692 1.00 82.11 17 A 1 ATOM 135 N ND2 . ASN A 1 17 ? 6.496 -5.400 0.373 1.00 84.32 17 A 1 ATOM 136 N N . HIS A 1 18 ? 6.083 -0.748 -1.691 1.00 97.14 18 A 1 ATOM 137 C CA . HIS A 1 18 ? 6.731 -0.034 -2.787 1.00 97.19 18 A 1 ATOM 138 C C . HIS A 1 18 ? 7.739 1.003 -2.278 1.00 97.41 18 A 1 ATOM 139 O O . HIS A 1 18 ? 8.838 1.099 -2.821 1.00 96.59 18 A 1 ATOM 140 C CB . HIS A 1 18 ? 5.661 0.614 -3.665 1.00 96.66 18 A 1 ATOM 141 C CG . HIS A 1 18 ? 6.239 1.213 -4.916 1.00 92.44 18 A 1 ATOM 142 N ND1 . HIS A 1 18 ? 6.870 0.511 -5.919 1.00 78.18 18 A 1 ATOM 143 C CD2 . HIS A 1 18 ? 6.250 2.529 -5.284 1.00 81.82 18 A 1 ATOM 144 C CE1 . HIS A 1 18 ? 7.246 1.383 -6.868 1.00 84.26 18 A 1 ATOM 145 N NE2 . HIS A 1 18 ? 6.880 2.618 -6.523 1.00 87.37 18 A 1 ATOM 146 N N . LEU A 1 19 ? 7.404 1.740 -1.221 1.00 97.02 19 A 1 ATOM 147 C CA . LEU A 1 19 ? 8.332 2.687 -0.597 1.00 96.42 19 A 1 ATOM 148 C C . LEU A 1 19 ? 9.549 1.973 -0.001 1.00 96.45 19 A 1 ATOM 149 O O . LEU A 1 19 ? 10.670 2.440 -0.186 1.00 95.98 19 A 1 ATOM 150 C CB . LEU A 1 19 ? 7.616 3.489 0.502 1.00 95.90 19 A 1 ATOM 151 C CG . LEU A 1 19 ? 6.589 4.509 -0.002 1.00 91.87 19 A 1 ATOM 152 C CD1 . LEU A 1 19 ? 5.948 5.178 1.216 1.00 85.53 19 A 1 ATOM 153 C CD2 . LEU A 1 19 ? 7.211 5.596 -0.878 1.00 86.64 19 A 1 ATOM 154 N N . ASP A 1 20 ? 9.341 0.848 0.664 1.00 95.99 20 A 1 ATOM 155 C CA . ASP A 1 20 ? 10.427 0.029 1.203 1.00 95.81 20 A 1 ATOM 156 C C . ASP A 1 20 ? 11.335 -0.483 0.077 1.00 96.04 20 A 1 ATOM 157 O O . ASP A 1 20 ? 12.555 -0.327 0.140 1.00 95.11 20 A 1 ATOM 158 C CB . ASP A 1 20 ? 9.814 -1.120 2.011 1.00 94.33 20 A 1 ATOM 159 C CG . ASP A 1 20 ? 10.879 -1.906 2.767 1.00 86.10 20 A 1 ATOM 160 O OD1 . ASP A 1 20 ? 11.209 -3.017 2.305 1.00 79.17 20 A 1 ATOM 161 O OD2 . ASP A 1 20 ? 11.326 -1.402 3.817 1.00 80.49 20 A 1 ATOM 162 N N . HIS A 1 21 ? 10.746 -0.970 -1.006 1.00 96.19 21 A 1 ATOM 163 C CA . HIS A 1 21 ? 11.496 -1.435 -2.169 1.00 96.10 21 A 1 ATOM 164 C C . HIS A 1 21 ? 12.295 -0.309 -2.842 1.00 96.31 21 A 1 ATOM 165 O O . HIS A 1 21 ? 13.435 -0.530 -3.246 1.00 94.43 21 A 1 ATOM 166 C CB . HIS A 1 21 ? 10.524 -2.088 -3.156 1.00 94.34 21 A 1 ATOM 167 C CG . HIS A 1 21 ? 11.232 -2.905 -4.196 1.00 89.66 21 A 1 ATOM 168 N ND1 . HIS A 1 21 ? 11.951 -4.054 -3.949 1.00 76.23 21 A 1 ATOM 169 C CD2 . HIS A 1 21 ? 11.303 -2.668 -5.539 1.00 77.40 21 A 1 ATOM 170 C CE1 . HIS A 1 21 ? 12.439 -4.499 -5.118 1.00 80.23 21 A 1 ATOM 171 N NE2 . HIS A 1 21 ? 12.062 -3.688 -6.113 1.00 82.15 21 A 1 ATOM 172 N N . LEU A 1 22 ? 11.733 0.894 -2.928 1.00 96.14 22 A 1 ATOM 173 C CA . LEU A 1 22 ? 12.444 2.064 -3.453 1.00 95.30 22 A 1 ATOM 174 C C . LEU A 1 22 ? 13.578 2.512 -2.525 1.00 95.39 22 A 1 ATOM 175 O O . LEU A 1 22 ? 14.593 3.001 -3.008 1.00 94.23 22 A 1 ATOM 176 C CB . LEU A 1 22 ? 11.456 3.224 -3.654 1.00 94.44 22 A 1 ATOM 177 C CG . LEU A 1 22 ? 10.527 3.070 -4.865 1.00 89.19 22 A 1 ATOM 178 C CD1 . LEU A 1 22 ? 9.507 4.208 -4.839 1.00 81.76 22 A 1 ATOM 179 C CD2 . LEU A 1 22 ? 11.282 3.143 -6.192 1.00 81.05 22 A 1 ATOM 180 N N . SER A 1 23 ? 13.421 2.353 -1.218 1.00 93.81 23 A 1 ATOM 181 C CA . SER A 1 23 ? 14.460 2.699 -0.243 1.00 93.90 23 A 1 ATOM 182 C C . SER A 1 23 ? 15.621 1.703 -0.233 1.00 92.94 23 A 1 ATOM 183 O O . SER A 1 23 ? 16.719 2.069 0.188 1.00 90.83 23 A 1 ATOM 184 C CB . SER A 1 23 ? 13.844 2.781 1.153 1.00 91.81 23 A 1 ATOM 185 O OG . SER A 1 23 ? 14.809 3.309 2.057 1.00 77.47 23 A 1 ATOM 186 N N . LEU A 1 24 ? 15.390 0.467 -0.661 1.00 92.77 24 A 1 ATOM 187 C CA . LEU A 1 24 ? 16.394 -0.600 -0.743 1.00 92.49 24 A 1 ATOM 188 C C . LEU A 1 24 ? 17.103 -0.657 -2.103 1.00 92.27 24 A 1 ATOM 189 O O . LEU A 1 24 ? 18.091 -1.379 -2.229 1.00 90.78 24 A 1 ATOM 190 C CB . LEU A 1 24 ? 15.719 -1.938 -0.390 1.00 90.67 24 A 1 ATOM 191 C CG . LEU A 1 24 ? 16.050 -2.404 1.034 1.00 83.62 24 A 1 ATOM 192 C CD1 . LEU A 1 24 ? 14.801 -2.833 1.794 1.00 75.47 24 A 1 ATOM 193 C CD2 . LEU A 1 24 ? 17.002 -3.601 0.996 1.00 73.47 24 A 1 ATOM 194 N N . ALA A 1 25 ? 16.606 0.056 -3.102 1.00 90.15 25 A 1 ATOM 195 C CA . ALA A 1 25 ? 17.166 0.114 -4.449 1.00 88.19 25 A 1 ATOM 196 C C . ALA A 1 25 ? 18.211 1.223 -4.617 1.00 82.88 25 A 1 ATOM 197 O O . ALA A 1 25 ? 18.084 2.278 -3.956 1.00 79.08 25 A 1 ATOM 198 C CB . ALA A 1 25 ? 16.023 0.246 -5.457 1.00 82.80 25 A 1 ATOM 199 O OXT . ALA A 1 25 ? 19.145 1.017 -5.426 1.00 71.83 25 A 1 #