# 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_spkb13841 # _entry.id spkb13841 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 ALA 2 1 n LEU 3 1 n VAL 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n GLN 8 1 n LEU 9 1 n LEU 10 1 n THR 11 1 n LEU 12 1 n TRP 13 1 n PRO 14 1 n LEU 15 1 n CYS 16 1 n HIS 17 1 n THR 18 # _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 @ 2025-07-03 18:03:43)" _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 92.67 _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 86.06 1 1 A ALA 2 2 95.45 1 2 A LEU 3 2 93.42 1 3 A VAL 4 2 95.94 1 4 A LEU 5 2 94.53 1 5 A ILE 6 2 95.53 1 6 A LEU 7 2 93.69 1 7 A GLN 8 2 90.93 1 8 A LEU 9 2 94.71 1 9 A LEU 10 2 95.44 1 10 A THR 11 2 95.13 1 11 A LEU 12 2 95.28 1 12 A TRP 13 2 91.89 1 13 A PRO 14 2 96.60 1 14 A LEU 15 2 93.65 1 15 A CYS 16 2 91.79 1 16 A HIS 17 2 85.42 1 17 A THR 18 2 87.28 1 18 # _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 ALA . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n GLN . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n TRP . 13 A 13 A 14 1 n PRO . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n CYS . 16 A 16 A 17 1 n HIS . 17 A 17 A 18 1 n THR . 18 A 18 # _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 ? -7.773 -7.061 6.390 1.00 91.36 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.882 -6.872 7.547 1.00 92.58 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.457 -6.636 7.074 1.00 93.68 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.992 -5.503 7.027 1.00 93.43 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.935 -8.106 8.446 1.00 89.30 1 A 1 ATOM 6 C CG . MET A 1 1 ? -8.280 -8.227 9.146 1.00 82.27 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.725 -9.936 9.380 1.00 77.92 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.035 -9.742 10.584 1.00 67.90 1 A 1 ATOM 9 N N . ALA A 1 2 ? -4.778 -7.703 6.734 1.00 94.35 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -3.397 -7.569 6.257 1.00 95.82 2 A 1 ATOM 11 C C . ALA A 1 2 ? -3.358 -6.859 4.911 1.00 96.90 2 A 1 ATOM 12 O O . ALA A 1 2 ? -2.499 -6.014 4.662 1.00 95.97 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -2.763 -8.948 6.152 1.00 94.21 2 A 1 ATOM 14 N N . LEU A 1 3 ? -4.290 -7.203 4.057 1.00 95.91 3 A 1 ATOM 15 C CA . LEU A 1 3 ? -4.353 -6.587 2.730 1.00 96.33 3 A 1 ATOM 16 C C . LEU A 1 3 ? -4.675 -5.104 2.854 1.00 97.01 3 A 1 ATOM 17 O O . LEU A 1 3 ? -4.123 -4.271 2.134 1.00 96.42 3 A 1 ATOM 18 C CB . LEU A 1 3 ? -5.418 -7.293 1.894 1.00 95.85 3 A 1 ATOM 19 C CG . LEU A 1 3 ? -5.011 -7.434 0.437 1.00 90.30 3 A 1 ATOM 20 C CD1 . LEU A 1 3 ? -4.920 -8.908 0.064 1.00 87.63 3 A 1 ATOM 21 C CD2 . LEU A 1 3 ? -6.006 -6.725 -0.458 1.00 87.89 3 A 1 ATOM 22 N N . VAL A 1 4 ? -5.551 -4.776 3.767 1.00 97.49 4 A 1 ATOM 23 C CA . VAL A 1 4 ? -5.928 -3.381 4.001 1.00 97.34 4 A 1 ATOM 24 C C . VAL A 1 4 ? -4.728 -2.587 4.507 1.00 97.50 4 A 1 ATOM 25 O O . VAL A 1 4 ? -4.533 -1.428 4.137 1.00 96.87 4 A 1 ATOM 26 C CB . VAL A 1 4 ? -7.068 -3.312 5.026 1.00 96.71 4 A 1 ATOM 27 C CG1 . VAL A 1 4 ? -7.497 -1.877 5.237 1.00 92.92 4 A 1 ATOM 28 C CG2 . VAL A 1 4 ? -8.241 -4.160 4.557 1.00 92.77 4 A 1 ATOM 29 N N . LEU A 1 5 ? -3.950 -3.203 5.355 1.00 97.27 5 A 1 ATOM 30 C CA . LEU A 1 5 ? -2.754 -2.555 5.891 1.00 96.90 5 A 1 ATOM 31 C C . LEU A 1 5 ? -1.771 -2.261 4.767 1.00 97.03 5 A 1 ATOM 32 O O . LEU A 1 5 ? -1.169 -1.190 4.710 1.00 96.56 5 A 1 ATOM 33 C CB . LEU A 1 5 ? -2.103 -3.467 6.931 1.00 96.75 5 A 1 ATOM 34 C CG . LEU A 1 5 ? -2.169 -2.882 8.344 1.00 92.31 5 A 1 ATOM 35 C CD1 . LEU A 1 5 ? -3.505 -3.216 8.991 1.00 89.36 5 A 1 ATOM 36 C CD2 . LEU A 1 5 ? -1.026 -3.419 9.184 1.00 90.06 5 A 1 ATOM 37 N N . ILE A 1 6 ? -1.623 -3.219 3.885 1.00 97.32 6 A 1 ATOM 38 C CA . ILE A 1 6 ? -0.709 -3.060 2.755 1.00 96.92 6 A 1 ATOM 39 C C . ILE A 1 6 ? -1.214 -1.957 1.830 1.00 96.82 6 A 1 ATOM 40 O O . ILE A 1 6 ? -0.425 -1.185 1.274 1.00 96.32 6 A 1 ATOM 41 C CB . ILE A 1 6 ? -0.585 -4.394 1.996 1.00 96.90 6 A 1 ATOM 42 C CG1 . ILE A 1 6 ? 0.087 -5.453 2.873 1.00 95.02 6 A 1 ATOM 43 C CG2 . ILE A 1 6 ? 0.248 -4.193 0.721 1.00 94.53 6 A 1 ATOM 44 C CD1 . ILE A 1 6 ? -0.334 -6.858 2.507 1.00 90.41 6 A 1 ATOM 45 N N . LEU A 1 7 ? -2.507 -1.891 1.673 1.00 96.88 7 A 1 ATOM 46 C CA . LEU A 1 7 ? -3.101 -0.867 0.812 1.00 96.37 7 A 1 ATOM 47 C C . LEU A 1 7 ? -2.822 0.522 1.380 1.00 96.36 7 A 1 ATOM 48 O O . LEU A 1 7 ? -2.524 1.464 0.637 1.00 95.97 7 A 1 ATOM 49 C CB . LEU A 1 7 ? -4.606 -1.136 0.683 1.00 96.24 7 A 1 ATOM 50 C CG . LEU A 1 7 ? -5.513 -0.058 1.280 1.00 90.70 7 A 1 ATOM 51 C CD1 . LEU A 1 7 ? -5.537 1.173 0.379 1.00 87.96 7 A 1 ATOM 52 C CD2 . LEU A 1 7 ? -6.926 -0.602 1.427 1.00 89.06 7 A 1 ATOM 53 N N . GLN A 1 8 ? -2.910 0.657 2.683 1.00 96.58 8 A 1 ATOM 54 C CA . GLN A 1 8 ? -2.641 1.941 3.340 1.00 96.19 8 A 1 ATOM 55 C C . GLN A 1 8 ? -1.186 2.339 3.129 1.00 96.54 8 A 1 ATOM 56 O O . GLN A 1 8 ? -0.876 3.502 2.882 1.00 95.77 8 A 1 ATOM 57 C CB . GLN A 1 8 ? -2.939 1.811 4.834 1.00 95.91 8 A 1 ATOM 58 C CG . GLN A 1 8 ? -4.423 1.993 5.114 1.00 90.02 8 A 1 ATOM 59 C CD . GLN A 1 8 ? -4.624 2.773 6.407 1.00 86.63 8 A 1 ATOM 60 O OE1 . GLN A 1 8 ? -4.376 2.264 7.496 1.00 81.91 8 A 1 ATOM 61 N NE2 . GLN A 1 8 ? -5.047 4.012 6.311 1.00 78.85 8 A 1 ATOM 62 N N . LEU A 1 9 ? -0.313 1.367 3.225 1.00 96.65 9 A 1 ATOM 63 C CA . LEU A 1 9 ? 1.113 1.627 3.016 1.00 96.41 9 A 1 ATOM 64 C C . LEU A 1 9 ? 1.367 1.992 1.563 1.00 96.52 9 A 1 ATOM 65 O O . LEU A 1 9 ? 2.254 2.790 1.259 1.00 95.84 9 A 1 ATOM 66 C CB . LEU A 1 9 ? 1.908 0.378 3.397 1.00 96.23 9 A 1 ATOM 67 C CG . LEU A 1 9 ? 2.169 0.283 4.901 1.00 93.08 9 A 1 ATOM 68 C CD1 . LEU A 1 9 ? 2.199 -1.161 5.358 1.00 91.11 9 A 1 ATOM 69 C CD2 . LEU A 1 9 ? 3.494 0.963 5.236 1.00 91.84 9 A 1 ATOM 70 N N . LEU A 1 10 ? 0.591 1.410 0.685 1.00 97.23 10 A 1 ATOM 71 C CA . LEU A 1 10 ? 0.723 1.680 -0.745 1.00 96.96 10 A 1 ATOM 72 C C . LEU A 1 10 ? 0.392 3.140 -1.035 1.00 97.10 10 A 1 ATOM 73 O O . LEU A 1 10 ? 1.032 3.777 -1.868 1.00 96.51 10 A 1 ATOM 74 C CB . LEU A 1 10 ? -0.219 0.754 -1.514 1.00 96.84 10 A 1 ATOM 75 C CG . LEU A 1 10 ? -0.477 1.188 -2.948 1.00 94.75 10 A 1 ATOM 76 C CD1 . LEU A 1 10 ? 0.785 1.036 -3.787 1.00 91.82 10 A 1 ATOM 77 C CD2 . LEU A 1 10 ? -1.597 0.343 -3.545 1.00 92.34 10 A 1 ATOM 78 N N . THR A 1 11 ? -0.600 3.667 -0.352 1.00 97.29 11 A 1 ATOM 79 C CA . THR A 1 11 ? -0.999 5.060 -0.548 1.00 97.16 11 A 1 ATOM 80 C C . THR A 1 11 ? 0.060 5.996 0.027 1.00 97.10 11 A 1 ATOM 81 O O . THR A 1 11 ? 0.238 7.115 -0.449 1.00 95.99 11 A 1 ATOM 82 C CB . THR A 1 11 ? -2.348 5.317 0.137 1.00 96.44 11 A 1 ATOM 83 O OG1 . THR A 1 11 ? -2.213 5.160 1.535 1.00 91.43 11 A 1 ATOM 84 C CG2 . THR A 1 11 ? -3.405 4.344 -0.363 1.00 90.47 11 A 1 ATOM 85 N N . LEU A 1 12 ? 0.744 5.537 1.041 1.00 97.34 12 A 1 ATOM 86 C CA . LEU A 1 12 ? 1.804 6.339 1.656 1.00 97.02 12 A 1 ATOM 87 C C . LEU A 1 12 ? 3.079 6.266 0.833 1.00 97.17 12 A 1 ATOM 88 O O . LEU A 1 12 ? 4.013 7.033 1.067 1.00 96.36 12 A 1 ATOM 89 C CB . LEU A 1 12 ? 2.068 5.830 3.071 1.00 96.81 12 A 1 ATOM 90 C CG . LEU A 1 12 ? 1.126 6.452 4.103 1.00 94.84 12 A 1 ATOM 91 C CD1 . LEU A 1 12 ? 0.881 5.491 5.251 1.00 91.60 12 A 1 ATOM 92 C CD2 . LEU A 1 12 ? 1.726 7.753 4.633 1.00 91.06 12 A 1 ATOM 93 N N . TRP A 1 13 ? 3.109 5.360 -0.108 1.00 96.18 13 A 1 ATOM 94 C CA . TRP A 1 13 ? 4.277 5.186 -0.972 1.00 96.32 13 A 1 ATOM 95 C C . TRP A 1 13 ? 4.654 6.513 -1.633 1.00 96.94 13 A 1 ATOM 96 O O . TRP A 1 13 ? 5.769 6.997 -1.456 1.00 96.27 13 A 1 ATOM 97 C CB . TRP A 1 13 ? 3.948 4.121 -2.025 1.00 95.81 13 A 1 ATOM 98 C CG . TRP A 1 13 ? 5.050 3.122 -2.236 1.00 93.34 13 A 1 ATOM 99 C CD1 . TRP A 1 13 ? 5.117 2.220 -3.253 1.00 89.46 13 A 1 ATOM 100 C CD2 . TRP A 1 13 ? 6.219 2.900 -1.445 1.00 92.12 13 A 1 ATOM 101 N NE1 . TRP A 1 13 ? 6.242 1.462 -3.138 1.00 89.02 13 A 1 ATOM 102 C CE2 . TRP A 1 13 ? 6.949 1.851 -2.033 1.00 91.53 13 A 1 ATOM 103 C CE3 . TRP A 1 13 ? 6.741 3.486 -0.283 1.00 88.63 13 A 1 ATOM 104 C CZ2 . TRP A 1 13 ? 8.153 1.381 -1.499 1.00 88.97 13 A 1 ATOM 105 C CZ3 . TRP A 1 13 ? 7.942 3.023 0.253 1.00 85.79 13 A 1 ATOM 106 C CH2 . TRP A 1 13 ? 8.635 1.981 -0.355 1.00 86.14 13 A 1 ATOM 107 N N . PRO A 1 14 ? 3.732 7.104 -2.381 1.00 97.22 14 A 1 ATOM 108 C CA . PRO A 1 14 ? 4.016 8.372 -3.055 1.00 96.98 14 A 1 ATOM 109 C C . PRO A 1 14 ? 4.086 9.545 -2.087 1.00 97.18 14 A 1 ATOM 110 O O . PRO A 1 14 ? 4.656 10.583 -2.412 1.00 96.24 14 A 1 ATOM 111 C CB . PRO A 1 14 ? 2.829 8.530 -4.005 1.00 96.12 14 A 1 ATOM 112 C CG . PRO A 1 14 ? 1.725 7.759 -3.354 1.00 95.49 14 A 1 ATOM 113 C CD . PRO A 1 14 ? 2.383 6.618 -2.621 1.00 96.94 14 A 1 ATOM 114 N N . LEU A 1 15 ? 3.495 9.397 -0.927 1.00 95.95 15 A 1 ATOM 115 C CA . LEU A 1 15 ? 3.499 10.460 0.076 1.00 95.75 15 A 1 ATOM 116 C C . LEU A 1 15 ? 4.808 10.476 0.855 1.00 96.04 15 A 1 ATOM 117 O O . LEU A 1 15 ? 5.429 11.525 1.022 1.00 95.01 15 A 1 ATOM 118 C CB . LEU A 1 15 ? 2.321 10.264 1.036 1.00 95.37 15 A 1 ATOM 119 C CG . LEU A 1 15 ? 1.633 11.576 1.389 1.00 93.43 15 A 1 ATOM 120 C CD1 . LEU A 1 15 ? 0.143 11.487 1.112 1.00 89.57 15 A 1 ATOM 121 C CD2 . LEU A 1 15 ? 1.883 11.934 2.838 1.00 88.11 15 A 1 ATOM 122 N N . CYS A 1 16 ? 5.204 9.326 1.341 1.00 93.94 16 A 1 ATOM 123 C CA . CYS A 1 16 ? 6.453 9.204 2.097 1.00 93.25 16 A 1 ATOM 124 C C . CYS A 1 16 ? 7.632 8.923 1.171 1.00 93.04 16 A 1 ATOM 125 O O . CYS A 1 16 ? 8.785 9.046 1.574 1.00 91.31 16 A 1 ATOM 126 C CB . CYS A 1 16 ? 6.327 8.077 3.127 1.00 91.79 16 A 1 ATOM 127 S SG . CYS A 1 16 ? 5.858 8.688 4.758 1.00 87.43 16 A 1 ATOM 128 N N . HIS A 1 17 ? 7.315 8.543 -0.047 1.00 93.91 17 A 1 ATOM 129 C CA . HIS A 1 17 ? 8.351 8.222 -1.024 1.00 93.34 17 A 1 ATOM 130 C C . HIS A 1 17 ? 8.502 9.364 -2.036 1.00 93.61 17 A 1 ATOM 131 O O . HIS A 1 17 ? 8.778 9.139 -3.209 1.00 91.31 17 A 1 ATOM 132 C CB . HIS A 1 17 ? 7.982 6.922 -1.737 1.00 91.06 17 A 1 ATOM 133 C CG . HIS A 1 17 ? 9.157 6.281 -2.392 1.00 87.09 17 A 1 ATOM 134 N ND1 . HIS A 1 17 ? 10.187 6.988 -2.935 1.00 76.00 17 A 1 ATOM 135 C CD2 . HIS A 1 17 ? 9.441 4.973 -2.591 1.00 73.97 17 A 1 ATOM 136 C CE1 . HIS A 1 17 ? 11.062 6.146 -3.439 1.00 75.95 17 A 1 ATOM 137 N NE2 . HIS A 1 17 ? 10.636 4.912 -3.252 1.00 77.94 17 A 1 ATOM 138 N N . THR A 1 18 ? 8.312 10.569 -1.576 1.00 93.17 18 A 1 ATOM 139 C CA . THR A 1 18 ? 8.414 11.736 -2.459 1.00 92.40 18 A 1 ATOM 140 C C . THR A 1 18 ? 9.842 12.272 -2.516 1.00 89.65 18 A 1 ATOM 141 O O . THR A 1 18 ? 10.054 13.407 -2.952 1.00 84.05 18 A 1 ATOM 142 C CB . THR A 1 18 ? 7.473 12.837 -1.981 1.00 89.02 18 A 1 ATOM 143 O OG1 . THR A 1 18 ? 7.620 13.958 -2.847 1.00 83.20 18 A 1 ATOM 144 C CG2 . THR A 1 18 ? 7.805 13.251 -0.571 1.00 84.46 18 A 1 ATOM 145 O OXT . THR A 1 18 ? 10.767 11.558 -2.117 1.00 82.32 18 A 1 #