# 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_spkb22542 # _entry.id spkb22542 # 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" "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 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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 ASN 2 1 n ALA 3 1 n VAL 4 1 n THR 5 1 n VAL 6 1 n LEU 7 1 n ALA 8 1 n PHE 9 1 n THR 10 1 n ALA 11 1 n PHE 12 1 n ALA 13 1 n LEU 14 1 n ILE 15 1 n VAL 16 1 n HIS 17 1 n ASP 18 1 n CYS 19 1 n TYR 20 1 n SER 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 @ 2025-07-06 09:46:19)" _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 95.12 _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 85.37 1 1 A ASN 2 2 92.51 1 2 A ALA 3 2 97.60 1 3 A VAL 4 2 97.37 1 4 A THR 5 2 96.27 1 5 A VAL 6 2 97.32 1 6 A LEU 7 2 95.72 1 7 A ALA 8 2 98.30 1 8 A PHE 9 2 95.26 1 9 A THR 10 2 96.46 1 10 A ALA 11 2 98.36 1 11 A PHE 12 2 96.42 1 12 A ALA 13 2 98.25 1 13 A LEU 14 2 96.44 1 14 A ILE 15 2 97.06 1 15 A VAL 16 2 97.39 1 16 A HIS 17 2 94.73 1 17 A ASP 18 2 95.19 1 18 A CYS 19 2 96.73 1 19 A TYR 20 2 92.82 1 20 A SER 21 2 87.80 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 ASN . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n THR . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n VAL . 16 A 16 A 17 1 n HIS . 17 A 17 A 18 1 n ASP . 18 A 18 A 19 1 n CYS . 19 A 19 A 20 1 n TYR . 20 A 20 A 21 1 n SER . 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 ? -5.522 9.679 15.003 1.00 89.55 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.017 9.660 13.616 1.00 92.39 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.127 10.024 12.643 1.00 93.25 1 A 1 ATOM 4 O O . MET A 1 1 ? -7.260 9.573 12.805 1.00 91.77 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.482 8.274 13.247 1.00 87.07 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.158 7.947 13.922 1.00 81.03 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.573 6.286 13.525 1.00 78.45 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.895 6.386 14.160 1.00 69.45 1 A 1 ATOM 9 N N . ASN A 1 2 ? -5.811 10.842 11.643 1.00 93.76 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -6.788 11.221 10.631 1.00 96.27 2 A 1 ATOM 11 C C . ASN A 1 2 ? -6.913 10.110 9.589 1.00 97.27 2 A 1 ATOM 12 O O . ASN A 1 2 ? -5.944 9.398 9.314 1.00 96.91 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -6.379 12.529 9.953 1.00 93.75 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -6.596 13.735 10.851 1.00 90.18 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -7.372 13.702 11.796 1.00 87.25 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -5.916 14.828 10.548 1.00 84.67 2 A 1 ATOM 17 N N . ALA A 1 3 ? -8.111 9.970 8.993 1.00 97.01 3 A 1 ATOM 18 C CA . ALA A 1 3 ? -8.362 8.949 7.974 1.00 97.85 3 A 1 ATOM 19 C C . ALA A 1 3 ? -7.396 9.100 6.793 1.00 98.24 3 A 1 ATOM 20 O O . ALA A 1 3 ? -6.959 8.105 6.212 1.00 97.75 3 A 1 ATOM 21 C CB . ALA A 1 3 ? -9.813 9.049 7.496 1.00 97.14 3 A 1 ATOM 22 N N . VAL A 1 4 ? -7.043 10.347 6.452 1.00 98.20 4 A 1 ATOM 23 C CA . VAL A 1 4 ? -6.113 10.629 5.351 1.00 98.35 4 A 1 ATOM 24 C C . VAL A 1 4 ? -4.744 10.003 5.624 1.00 98.52 4 A 1 ATOM 25 O O . VAL A 1 4 ? -4.116 9.438 4.723 1.00 98.25 4 A 1 ATOM 26 C CB . VAL A 1 4 ? -5.977 12.148 5.137 1.00 97.83 4 A 1 ATOM 27 C CG1 . VAL A 1 4 ? -4.970 12.450 4.028 1.00 95.15 4 A 1 ATOM 28 C CG2 . VAL A 1 4 ? -7.329 12.758 4.783 1.00 95.28 4 A 1 ATOM 29 N N . THR A 1 5 ? -4.277 10.073 6.869 1.00 98.09 5 A 1 ATOM 30 C CA . THR A 1 5 ? -2.981 9.506 7.252 1.00 98.26 5 A 1 ATOM 31 C C . THR A 1 5 ? -2.986 7.986 7.094 1.00 98.50 5 A 1 ATOM 32 O O . THR A 1 5 ? -2.024 7.403 6.590 1.00 98.23 5 A 1 ATOM 33 C CB . THR A 1 5 ? -2.635 9.871 8.701 1.00 97.65 5 A 1 ATOM 34 O OG1 . THR A 1 5 ? -2.747 11.282 8.882 1.00 92.05 5 A 1 ATOM 35 C CG2 . THR A 1 5 ? -1.216 9.444 9.051 1.00 91.09 5 A 1 ATOM 36 N N . VAL A 1 6 ? -4.074 7.336 7.518 1.00 98.10 6 A 1 ATOM 37 C CA . VAL A 1 6 ? -4.209 5.882 7.395 1.00 98.12 6 A 1 ATOM 38 C C . VAL A 1 6 ? -4.249 5.477 5.922 1.00 98.37 6 A 1 ATOM 39 O O . VAL A 1 6 ? -3.586 4.519 5.515 1.00 98.25 6 A 1 ATOM 40 C CB . VAL A 1 6 ? -5.471 5.383 8.128 1.00 97.55 6 A 1 ATOM 41 C CG1 . VAL A 1 6 ? -5.651 3.877 7.946 1.00 95.35 6 A 1 ATOM 42 C CG2 . VAL A 1 6 ? -5.387 5.713 9.617 1.00 95.48 6 A 1 ATOM 43 N N . LEU A 1 7 ? -5.018 6.211 5.113 1.00 98.05 7 A 1 ATOM 44 C CA . LEU A 1 7 ? -5.133 5.919 3.684 1.00 98.09 7 A 1 ATOM 45 C C . LEU A 1 7 ? -3.785 6.094 2.983 1.00 98.45 7 A 1 ATOM 46 O O . LEU A 1 7 ? -3.409 5.275 2.141 1.00 98.37 7 A 1 ATOM 47 C CB . LEU A 1 7 ? -6.190 6.832 3.044 1.00 97.67 7 A 1 ATOM 48 C CG . LEU A 1 7 ? -7.639 6.494 3.428 1.00 93.22 7 A 1 ATOM 49 C CD1 . LEU A 1 7 ? -8.581 7.606 2.979 1.00 90.81 7 A 1 ATOM 50 C CD2 . LEU A 1 7 ? -8.072 5.170 2.811 1.00 91.11 7 A 1 ATOM 51 N N . ALA A 1 8 ? -3.046 7.146 3.327 1.00 98.20 8 A 1 ATOM 52 C CA . ALA A 1 8 ? -1.737 7.406 2.728 1.00 98.38 8 A 1 ATOM 53 C C . ALA A 1 8 ? -0.751 6.286 3.068 1.00 98.56 8 A 1 ATOM 54 O O . ALA A 1 8 ? -0.005 5.821 2.201 1.00 98.33 8 A 1 ATOM 55 C CB . ALA A 1 8 ? -1.208 8.756 3.212 1.00 98.04 8 A 1 ATOM 56 N N . PHE A 1 9 ? -0.752 5.835 4.326 1.00 98.15 9 A 1 ATOM 57 C CA . PHE A 1 9 ? 0.133 4.756 4.760 1.00 98.18 9 A 1 ATOM 58 C C . PHE A 1 9 ? -0.222 3.448 4.055 1.00 98.35 9 A 1 ATOM 59 O O . PHE A 1 9 ? 0.663 2.721 3.594 1.00 98.12 9 A 1 ATOM 60 C CB . PHE A 1 9 ? 0.039 4.590 6.283 1.00 97.85 9 A 1 ATOM 61 C CG . PHE A 1 9 ? 1.053 3.606 6.822 1.00 95.78 9 A 1 ATOM 62 C CD1 . PHE A 1 9 ? 2.370 3.994 7.030 1.00 93.47 9 A 1 ATOM 63 C CD2 . PHE A 1 9 ? 0.679 2.300 7.118 1.00 93.30 9 A 1 ATOM 64 C CE1 . PHE A 1 9 ? 3.310 3.088 7.520 1.00 91.94 9 A 1 ATOM 65 C CE2 . PHE A 1 9 ? 1.618 1.387 7.605 1.00 91.29 9 A 1 ATOM 66 C CZ . PHE A 1 9 ? 2.933 1.782 7.805 1.00 91.41 9 A 1 ATOM 67 N N . THR A 1 10 ? -1.523 3.147 3.949 1.00 98.18 10 A 1 ATOM 68 C CA . THR A 1 10 ? -1.987 1.927 3.284 1.00 98.12 10 A 1 ATOM 69 C C . THR A 1 10 ? -1.612 1.948 1.802 1.00 98.38 10 A 1 ATOM 70 O O . THR A 1 10 ? -1.132 0.946 1.264 1.00 98.12 10 A 1 ATOM 71 C CB . THR A 1 10 ? -3.511 1.771 3.438 1.00 97.56 10 A 1 ATOM 72 O OG1 . THR A 1 10 ? -3.858 1.758 4.820 1.00 92.82 10 A 1 ATOM 73 C CG2 . THR A 1 10 ? -4.000 0.465 2.809 1.00 92.06 10 A 1 ATOM 74 N N . ALA A 1 11 ? -1.817 3.086 1.135 1.00 98.37 11 A 1 ATOM 75 C CA . ALA A 1 11 ? -1.482 3.221 -0.283 1.00 98.44 11 A 1 ATOM 76 C C . ALA A 1 11 ? 0.019 3.027 -0.502 1.00 98.57 11 A 1 ATOM 77 O O . ALA A 1 11 ? 0.435 2.339 -1.437 1.00 98.27 11 A 1 ATOM 78 C CB . ALA A 1 11 ? -1.928 4.593 -0.791 1.00 98.16 11 A 1 ATOM 79 N N . PHE A 1 12 ? 0.846 3.611 0.364 1.00 98.35 12 A 1 ATOM 80 C CA . PHE A 1 12 ? 2.299 3.468 0.269 1.00 98.38 12 A 1 ATOM 81 C C . PHE A 1 12 ? 2.713 2.010 0.449 1.00 98.48 12 A 1 ATOM 82 O O . PHE A 1 12 ? 3.550 1.502 -0.300 1.00 98.25 12 A 1 ATOM 83 C CB . PHE A 1 12 ? 2.976 4.353 1.321 1.00 98.14 12 A 1 ATOM 84 C CG . PHE A 1 12 ? 4.484 4.300 1.237 1.00 96.87 12 A 1 ATOM 85 C CD1 . PHE A 1 12 ? 5.159 4.969 0.220 1.00 95.09 12 A 1 ATOM 86 C CD2 . PHE A 1 12 ? 5.215 3.577 2.174 1.00 95.05 12 A 1 ATOM 87 C CE1 . PHE A 1 12 ? 6.546 4.918 0.131 1.00 94.07 12 A 1 ATOM 88 C CE2 . PHE A 1 12 ? 6.607 3.522 2.086 1.00 93.76 12 A 1 ATOM 89 C CZ . PHE A 1 12 ? 7.271 4.187 1.066 1.00 94.17 12 A 1 ATOM 90 N N . ALA A 1 13 ? 2.117 1.315 1.421 1.00 98.40 13 A 1 ATOM 91 C CA . ALA A 1 13 ? 2.428 -0.092 1.670 1.00 98.34 13 A 1 ATOM 92 C C . ALA A 1 13 ? 2.086 -0.957 0.455 1.00 98.46 13 A 1 ATOM 93 O O . ALA A 1 13 ? 2.845 -1.866 0.106 1.00 98.07 13 A 1 ATOM 94 C CB . ALA A 1 13 ? 1.667 -0.577 2.907 1.00 98.00 13 A 1 ATOM 95 N N . LEU A 1 14 ? 0.958 -0.675 -0.207 1.00 98.41 14 A 1 ATOM 96 C CA . LEU A 1 14 ? 0.546 -1.420 -1.396 1.00 98.38 14 A 1 ATOM 97 C C . LEU A 1 14 ? 1.509 -1.172 -2.556 1.00 98.52 14 A 1 ATOM 98 O O . LEU A 1 14 ? 1.863 -2.101 -3.282 1.00 98.21 14 A 1 ATOM 99 C CB . LEU A 1 14 ? -0.883 -1.028 -1.797 1.00 98.09 14 A 1 ATOM 100 C CG . LEU A 1 14 ? -1.969 -1.520 -0.834 1.00 94.68 14 A 1 ATOM 101 C CD1 . LEU A 1 14 ? -3.312 -0.897 -1.185 1.00 92.89 14 A 1 ATOM 102 C CD2 . LEU A 1 14 ? -2.082 -3.044 -0.870 1.00 92.31 14 A 1 ATOM 103 N N . ILE A 1 15 ? 1.953 0.076 -2.739 1.00 98.54 15 A 1 ATOM 104 C CA . ILE A 1 15 ? 2.901 0.424 -3.798 1.00 98.49 15 A 1 ATOM 105 C C . ILE A 1 15 ? 4.234 -0.290 -3.567 1.00 98.53 15 A 1 ATOM 106 O O . ILE A 1 15 ? 4.810 -0.861 -4.500 1.00 98.22 15 A 1 ATOM 107 C CB . ILE A 1 15 ? 3.101 1.952 -3.867 1.00 98.25 15 A 1 ATOM 108 C CG1 . ILE A 1 15 ? 1.808 2.642 -4.340 1.00 96.54 15 A 1 ATOM 109 C CG2 . ILE A 1 15 ? 4.257 2.298 -4.818 1.00 96.03 15 A 1 ATOM 110 C CD1 . ILE A 1 15 ? 1.800 4.143 -4.104 1.00 91.84 15 A 1 ATOM 111 N N . VAL A 1 16 ? 4.727 -0.282 -2.329 1.00 98.48 16 A 1 ATOM 112 C CA . VAL A 1 16 ? 5.982 -0.958 -1.988 1.00 98.36 16 A 1 ATOM 113 C C . VAL A 1 16 ? 5.859 -2.458 -2.257 1.00 98.34 16 A 1 ATOM 114 O O . VAL A 1 16 ? 6.756 -3.064 -2.845 1.00 97.96 16 A 1 ATOM 115 C CB . VAL A 1 16 ? 6.365 -0.690 -0.517 1.00 97.86 16 A 1 ATOM 116 C CG1 . VAL A 1 16 ? 7.551 -1.551 -0.089 1.00 95.21 16 A 1 ATOM 117 C CG2 . VAL A 1 16 ? 6.717 0.781 -0.322 1.00 95.51 16 A 1 ATOM 118 N N . HIS A 1 17 ? 4.740 -3.057 -1.853 1.00 98.39 17 A 1 ATOM 119 C CA . HIS A 1 17 ? 4.506 -4.487 -2.083 1.00 98.36 17 A 1 ATOM 120 C C . HIS A 1 17 ? 4.503 -4.805 -3.580 1.00 98.50 17 A 1 ATOM 121 O O . HIS A 1 17 ? 5.085 -5.804 -4.010 1.00 98.05 17 A 1 ATOM 122 C CB . HIS A 1 17 ? 3.177 -4.904 -1.446 1.00 97.86 17 A 1 ATOM 123 C CG . HIS A 1 17 ? 2.927 -6.384 -1.541 1.00 95.79 17 A 1 ATOM 124 N ND1 . HIS A 1 17 ? 2.326 -6.985 -2.614 1.00 87.85 17 A 1 ATOM 125 C CD2 . HIS A 1 17 ? 3.227 -7.375 -0.666 1.00 90.20 17 A 1 ATOM 126 C CE1 . HIS A 1 17 ? 2.260 -8.293 -2.406 1.00 90.16 17 A 1 ATOM 127 N NE2 . HIS A 1 17 ? 2.797 -8.572 -1.227 1.00 92.18 17 A 1 ATOM 128 N N . ASP A 1 18 ? 3.860 -3.957 -4.384 1.00 98.33 18 A 1 ATOM 129 C CA . ASP A 1 18 ? 3.790 -4.148 -5.836 1.00 98.36 18 A 1 ATOM 130 C C . ASP A 1 18 ? 5.162 -3.984 -6.489 1.00 98.48 18 A 1 ATOM 131 O O . ASP A 1 18 ? 5.486 -4.685 -7.454 1.00 97.98 18 A 1 ATOM 132 C CB . ASP A 1 18 ? 2.791 -3.145 -6.433 1.00 97.89 18 A 1 ATOM 133 C CG . ASP A 1 18 ? 2.474 -3.452 -7.883 1.00 92.74 18 A 1 ATOM 134 O OD1 . ASP A 1 18 ? 2.998 -2.745 -8.765 1.00 89.01 18 A 1 ATOM 135 O OD2 . ASP A 1 18 ? 1.692 -4.385 -8.136 1.00 88.76 18 A 1 ATOM 136 N N . CYS A 1 19 ? 5.997 -3.072 -5.974 1.00 98.08 19 A 1 ATOM 137 C CA . CYS A 1 19 ? 7.324 -2.811 -6.537 1.00 98.06 19 A 1 ATOM 138 C C . CYS A 1 19 ? 8.353 -3.884 -6.160 1.00 98.09 19 A 1 ATOM 139 O O . CYS A 1 19 ? 9.334 -4.069 -6.881 1.00 97.19 19 A 1 ATOM 140 C CB . CYS A 1 19 ? 7.827 -1.430 -6.084 1.00 97.30 19 A 1 ATOM 141 S SG . CYS A 1 19 ? 6.924 -0.072 -6.865 1.00 91.63 19 A 1 ATOM 142 N N . TYR A 1 20 ? 8.145 -4.564 -5.029 1.00 97.84 20 A 1 ATOM 143 C CA . TYR A 1 20 ? 9.099 -5.569 -4.553 1.00 97.68 20 A 1 ATOM 144 C C . TYR A 1 20 ? 8.577 -7.009 -4.685 1.00 97.37 20 A 1 ATOM 145 O O . TYR A 1 20 ? 9.154 -7.936 -4.111 1.00 96.34 20 A 1 ATOM 146 C CB . TYR A 1 20 ? 9.492 -5.258 -3.100 1.00 96.99 20 A 1 ATOM 147 C CG . TYR A 1 20 ? 10.421 -4.062 -2.974 1.00 93.91 20 A 1 ATOM 148 C CD1 . TYR A 1 20 ? 11.788 -4.193 -3.233 1.00 90.51 20 A 1 ATOM 149 C CD2 . TYR A 1 20 ? 9.929 -2.821 -2.591 1.00 89.03 20 A 1 ATOM 150 C CE1 . TYR A 1 20 ? 12.641 -3.102 -3.116 1.00 89.28 20 A 1 ATOM 151 C CE2 . TYR A 1 20 ? 10.780 -1.719 -2.475 1.00 89.42 20 A 1 ATOM 152 C CZ . TYR A 1 20 ? 12.135 -1.866 -2.736 1.00 89.07 20 A 1 ATOM 153 O OH . TYR A 1 20 ? 12.976 -0.786 -2.615 1.00 86.45 20 A 1 ATOM 154 N N . SER A 1 21 ? 7.497 -7.234 -5.451 1.00 94.64 21 A 1 ATOM 155 C CA . SER A 1 21 ? 6.926 -8.559 -5.677 1.00 93.24 21 A 1 ATOM 156 C C . SER A 1 21 ? 6.775 -8.830 -7.170 1.00 89.60 21 A 1 ATOM 157 O O . SER A 1 21 ? 6.559 -7.874 -7.938 1.00 84.72 21 A 1 ATOM 158 C CB . SER A 1 21 ? 5.570 -8.696 -4.972 1.00 88.70 21 A 1 ATOM 159 O OG . SER A 1 21 ? 5.726 -8.641 -3.562 1.00 81.22 21 A 1 ATOM 160 O OXT . SER A 1 21 ? 6.841 -10.018 -7.586 1.00 82.45 21 A 1 #