# 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_spkb23215 # _entry.id spkb23215 # 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" "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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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 TYR 3 1 n THR 4 1 n THR 5 1 n ILE 6 1 n CYS 7 1 n LEU 8 1 n ALA 9 1 n PHE 10 1 n GLN 11 1 n LEU 12 1 n CYS 13 1 n VAL 14 1 n ILE 15 1 n PHE 16 1 n CYS 17 1 n SER 18 1 n SER 19 1 n GLY 20 1 n TYR 21 1 n TYR 22 1 n CYS 23 # _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 @ 2025-07-07 21:57:20)" _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 87.60 _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 78.65 1 1 A ASN 2 2 84.19 1 2 A TYR 3 2 84.11 1 3 A THR 4 2 89.81 1 4 A THR 5 2 87.92 1 5 A ILE 6 2 90.02 1 6 A CYS 7 2 90.65 1 7 A LEU 8 2 91.50 1 8 A ALA 9 2 93.90 1 9 A PHE 10 2 89.70 1 10 A GLN 11 2 90.69 1 11 A LEU 12 2 91.67 1 12 A CYS 13 2 92.18 1 13 A VAL 14 2 93.33 1 14 A ILE 15 2 93.84 1 15 A PHE 16 2 87.48 1 16 A CYS 17 2 90.31 1 17 A SER 18 2 90.28 1 18 A SER 19 2 90.26 1 19 A GLY 20 2 91.56 1 20 A TYR 21 2 83.43 1 21 A TYR 22 2 78.01 1 22 A CYS 23 2 76.81 1 23 # _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 TYR . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n GLN . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n CYS . 17 A 17 A 18 1 n SER . 18 A 18 A 19 1 n SER . 19 A 19 A 20 1 n GLY . 20 A 20 A 21 1 n TYR . 21 A 21 A 22 1 n TYR . 22 A 22 A 23 1 n CYS . 23 A 23 # _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 ? 7.807 -1.668 13.421 1.00 82.34 1 A 1 ATOM 2 C CA . MET A 1 1 ? 7.454 -0.691 12.372 1.00 86.24 1 A 1 ATOM 3 C C . MET A 1 1 ? 6.495 0.357 12.917 1.00 88.07 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.750 0.092 13.857 1.00 85.12 1 A 1 ATOM 5 C CB . MET A 1 1 ? 6.797 -1.386 11.176 1.00 80.79 1 A 1 ATOM 6 C CG . MET A 1 1 ? 7.720 -2.368 10.470 1.00 75.65 1 A 1 ATOM 7 S SD . MET A 1 1 ? 6.923 -3.141 9.046 1.00 69.10 1 A 1 ATOM 8 C CE . MET A 1 1 ? 8.218 -4.260 8.524 1.00 61.90 1 A 1 ATOM 9 N N . ASN A 1 2 ? 6.525 1.530 12.342 1.00 85.27 2 A 1 ATOM 10 C CA . ASN A 1 2 ? 5.664 2.624 12.776 1.00 88.41 2 A 1 ATOM 11 C C . ASN A 1 2 ? 4.269 2.469 12.167 1.00 88.43 2 A 1 ATOM 12 O O . ASN A 1 2 ? 4.127 1.963 11.054 1.00 87.94 2 A 1 ATOM 13 C CB . ASN A 1 2 ? 6.283 3.968 12.367 1.00 86.84 2 A 1 ATOM 14 C CG . ASN A 1 2 ? 5.916 5.099 13.309 1.00 82.26 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? 4.767 5.242 13.706 1.00 77.59 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? 6.891 5.915 13.668 1.00 76.82 2 A 1 ATOM 17 N N . TYR A 1 3 ? 3.256 2.909 12.896 1.00 87.87 3 A 1 ATOM 18 C CA . TYR A 1 3 ? 1.871 2.836 12.424 1.00 89.61 3 A 1 ATOM 19 C C . TYR A 1 3 ? 1.705 3.597 11.107 1.00 90.54 3 A 1 ATOM 20 O O . TYR A 1 3 ? 0.980 3.161 10.208 1.00 89.79 3 A 1 ATOM 21 C CB . TYR A 1 3 ? 0.934 3.411 13.490 1.00 89.04 3 A 1 ATOM 22 C CG . TYR A 1 3 ? -0.519 3.416 13.077 1.00 82.30 3 A 1 ATOM 23 C CD1 . TYR A 1 3 ? -1.285 2.256 13.146 1.00 81.89 3 A 1 ATOM 24 C CD2 . TYR A 1 3 ? -1.118 4.581 12.621 1.00 81.34 3 A 1 ATOM 25 C CE1 . TYR A 1 3 ? -2.620 2.260 12.769 1.00 80.53 3 A 1 ATOM 26 C CE2 . TYR A 1 3 ? -2.454 4.596 12.236 1.00 81.13 3 A 1 ATOM 27 C CZ . TYR A 1 3 ? -3.200 3.431 12.316 1.00 79.14 3 A 1 ATOM 28 O OH . TYR A 1 3 ? -4.517 3.442 11.940 1.00 76.10 3 A 1 ATOM 29 N N . THR A 1 4 ? 2.401 4.725 10.998 1.00 90.95 4 A 1 ATOM 30 C CA . THR A 1 4 ? 2.352 5.557 9.795 1.00 91.61 4 A 1 ATOM 31 C C . THR A 1 4 ? 2.865 4.796 8.577 1.00 92.83 4 A 1 ATOM 32 O O . THR A 1 4 ? 2.331 4.935 7.475 1.00 92.07 4 A 1 ATOM 33 C CB . THR A 1 4 ? 3.185 6.835 9.987 1.00 91.39 4 A 1 ATOM 34 O OG1 . THR A 1 4 ? 2.789 7.496 11.191 1.00 86.01 4 A 1 ATOM 35 C CG2 . THR A 1 4 ? 3.002 7.786 8.817 1.00 83.82 4 A 1 ATOM 36 N N . THR A 1 5 ? 3.900 3.992 8.776 1.00 89.31 5 A 1 ATOM 37 C CA . THR A 1 5 ? 4.481 3.198 7.694 1.00 89.45 5 A 1 ATOM 38 C C . THR A 1 5 ? 3.484 2.154 7.198 1.00 90.17 5 A 1 ATOM 39 O O . THR A 1 5 ? 3.334 1.949 5.992 1.00 90.59 5 A 1 ATOM 40 C CB . THR A 1 5 ? 5.768 2.500 8.160 1.00 89.39 5 A 1 ATOM 41 O OG1 . THR A 1 5 ? 6.667 3.468 8.715 1.00 83.85 5 A 1 ATOM 42 C CG2 . THR A 1 5 ? 6.454 1.793 7.003 1.00 82.69 5 A 1 ATOM 43 N N . ILE A 1 6 ? 2.800 1.495 8.128 1.00 92.25 6 A 1 ATOM 44 C CA . ILE A 1 6 ? 1.804 0.484 7.789 1.00 91.85 6 A 1 ATOM 45 C C . ILE A 1 6 ? 0.626 1.124 7.059 1.00 92.24 6 A 1 ATOM 46 O O . ILE A 1 6 ? 0.129 0.589 6.065 1.00 92.68 6 A 1 ATOM 47 C CB . ILE A 1 6 ? 1.314 -0.250 9.056 1.00 91.99 6 A 1 ATOM 48 C CG1 . ILE A 1 6 ? 2.488 -0.950 9.760 1.00 88.65 6 A 1 ATOM 49 C CG2 . ILE A 1 6 ? 0.220 -1.258 8.714 1.00 87.59 6 A 1 ATOM 50 C CD1 . ILE A 1 6 ? 3.176 -2.008 8.912 1.00 82.88 6 A 1 ATOM 51 N N . CYS A 1 7 ? 0.192 2.268 7.544 1.00 91.80 7 A 1 ATOM 52 C CA . CYS A 1 7 ? -0.927 2.992 6.944 1.00 91.88 7 A 1 ATOM 53 C C . CYS A 1 7 ? -0.608 3.407 5.509 1.00 92.55 7 A 1 ATOM 54 O O . CYS A 1 7 ? -1.447 3.288 4.615 1.00 91.85 7 A 1 ATOM 55 C CB . CYS A 1 7 ? -1.265 4.224 7.792 1.00 90.46 7 A 1 ATOM 56 S SG . CYS A 1 7 ? -2.758 5.081 7.240 1.00 85.35 7 A 1 ATOM 57 N N . LEU A 1 8 ? 0.623 3.876 5.292 1.00 94.17 8 A 1 ATOM 58 C CA . LEU A 1 8 ? 1.069 4.288 3.963 1.00 93.73 8 A 1 ATOM 59 C C . LEU A 1 8 ? 1.079 3.106 3.001 1.00 94.64 8 A 1 ATOM 60 O O . LEU A 1 8 ? 0.633 3.215 1.858 1.00 94.93 8 A 1 ATOM 61 C CB . LEU A 1 8 ? 2.471 4.910 4.048 1.00 93.51 8 A 1 ATOM 62 C CG . LEU A 1 8 ? 2.988 5.533 2.751 1.00 87.98 8 A 1 ATOM 63 C CD1 . LEU A 1 8 ? 2.188 6.776 2.396 1.00 86.18 8 A 1 ATOM 64 C CD2 . LEU A 1 8 ? 4.466 5.884 2.890 1.00 86.85 8 A 1 ATOM 65 N N . ALA A 1 9 ? 1.593 1.968 3.467 1.00 94.05 9 A 1 ATOM 66 C CA . ALA A 1 9 ? 1.635 0.756 2.657 1.00 94.00 9 A 1 ATOM 67 C C . ALA A 1 9 ? 0.221 0.298 2.301 1.00 94.38 9 A 1 ATOM 68 O O . ALA A 1 9 ? -0.036 -0.150 1.181 1.00 93.92 9 A 1 ATOM 69 C CB . ALA A 1 9 ? 2.385 -0.349 3.402 1.00 93.16 9 A 1 ATOM 70 N N . PHE A 1 10 ? -0.691 0.413 3.250 1.00 93.72 10 A 1 ATOM 71 C CA . PHE A 1 10 ? -2.087 0.047 3.032 1.00 93.22 10 A 1 ATOM 72 C C . PHE A 1 10 ? -2.730 0.942 1.976 1.00 93.72 10 A 1 ATOM 73 O O . PHE A 1 10 ? -3.470 0.461 1.114 1.00 92.69 10 A 1 ATOM 74 C CB . PHE A 1 10 ? -2.867 0.128 4.346 1.00 92.41 10 A 1 ATOM 75 C CG . PHE A 1 10 ? -4.308 -0.272 4.203 1.00 89.53 10 A 1 ATOM 76 C CD1 . PHE A 1 10 ? -4.661 -1.608 4.083 1.00 86.98 10 A 1 ATOM 77 C CD2 . PHE A 1 10 ? -5.310 0.690 4.181 1.00 87.35 10 A 1 ATOM 78 C CE1 . PHE A 1 10 ? -5.991 -1.982 3.946 1.00 85.98 10 A 1 ATOM 79 C CE2 . PHE A 1 10 ? -6.644 0.322 4.039 1.00 85.23 10 A 1 ATOM 80 C CZ . PHE A 1 10 ? -6.984 -1.017 3.923 1.00 85.82 10 A 1 ATOM 81 N N . GLN A 1 11 ? -2.439 2.236 2.039 1.00 94.47 11 A 1 ATOM 82 C CA . GLN A 1 11 ? -2.979 3.183 1.062 1.00 94.96 11 A 1 ATOM 83 C C . GLN A 1 11 ? -2.540 2.820 -0.354 1.00 95.62 11 A 1 ATOM 84 O O . GLN A 1 11 ? -3.340 2.846 -1.290 1.00 94.02 11 A 1 ATOM 85 C CB . GLN A 1 11 ? -2.534 4.613 1.396 1.00 94.30 11 A 1 ATOM 86 C CG . GLN A 1 11 ? -3.245 5.193 2.607 1.00 90.11 11 A 1 ATOM 87 C CD . GLN A 1 11 ? -2.788 6.598 2.931 1.00 88.22 11 A 1 ATOM 88 O OE1 . GLN A 1 11 ? -1.611 6.929 2.814 1.00 83.12 11 A 1 ATOM 89 N NE2 . GLN A 1 11 ? -3.707 7.453 3.342 1.00 81.40 11 A 1 ATOM 90 N N . LEU A 1 12 ? -1.268 2.462 -0.503 1.00 93.58 12 A 1 ATOM 91 C CA . LEU A 1 12 ? -0.744 2.047 -1.799 1.00 93.48 12 A 1 ATOM 92 C C . LEU A 1 12 ? -1.443 0.779 -2.278 1.00 94.10 12 A 1 ATOM 93 O O . LEU A 1 12 ? -1.791 0.662 -3.457 1.00 93.73 12 A 1 ATOM 94 C CB . LEU A 1 12 ? 0.770 1.823 -1.713 1.00 93.00 12 A 1 ATOM 95 C CG . LEU A 1 12 ? 1.603 3.100 -1.556 1.00 89.78 12 A 1 ATOM 96 C CD1 . LEU A 1 12 ? 3.057 2.753 -1.267 1.00 87.67 12 A 1 ATOM 97 C CD2 . LEU A 1 12 ? 1.512 3.960 -2.810 1.00 88.00 12 A 1 ATOM 98 N N . CYS A 1 13 ? -1.654 -0.161 -1.367 1.00 94.03 13 A 1 ATOM 99 C CA . CYS A 1 13 ? -2.349 -1.404 -1.695 1.00 93.73 13 A 1 ATOM 100 C C . CYS A 1 13 ? -3.758 -1.123 -2.212 1.00 93.92 13 A 1 ATOM 101 O O . CYS A 1 13 ? -4.175 -1.677 -3.230 1.00 92.44 13 A 1 ATOM 102 C CB . CYS A 1 13 ? -2.402 -2.321 -0.472 1.00 92.27 13 A 1 ATOM 103 S SG . CYS A 1 13 ? -3.336 -3.849 -0.711 1.00 86.71 13 A 1 ATOM 104 N N . VAL A 1 14 ? -4.483 -0.252 -1.532 1.00 94.49 14 A 1 ATOM 105 C CA . VAL A 1 14 ? -5.842 0.108 -1.933 1.00 94.22 14 A 1 ATOM 106 C C . VAL A 1 14 ? -5.853 0.734 -3.326 1.00 94.55 14 A 1 ATOM 107 O O . VAL A 1 14 ? -6.713 0.419 -4.153 1.00 93.89 14 A 1 ATOM 108 C CB . VAL A 1 14 ? -6.487 1.068 -0.912 1.00 93.46 14 A 1 ATOM 109 C CG1 . VAL A 1 14 ? -7.838 1.576 -1.417 1.00 91.19 14 A 1 ATOM 110 C CG2 . VAL A 1 14 ? -6.680 0.365 0.425 1.00 91.49 14 A 1 ATOM 111 N N . ILE A 1 15 ? -4.894 1.612 -3.595 1.00 95.13 15 A 1 ATOM 112 C CA . ILE A 1 15 ? -4.789 2.265 -4.898 1.00 94.62 15 A 1 ATOM 113 C C . ILE A 1 15 ? -4.528 1.237 -5.997 1.00 94.74 15 A 1 ATOM 114 O O . ILE A 1 15 ? -5.175 1.258 -7.047 1.00 93.79 15 A 1 ATOM 115 C CB . ILE A 1 15 ? -3.680 3.342 -4.891 1.00 94.44 15 A 1 ATOM 116 C CG1 . ILE A 1 15 ? -4.083 4.502 -3.968 1.00 93.66 15 A 1 ATOM 117 C CG2 . ILE A 1 15 ? -3.424 3.861 -6.308 1.00 93.11 15 A 1 ATOM 118 C CD1 . ILE A 1 15 ? -2.958 5.465 -3.663 1.00 91.24 15 A 1 ATOM 119 N N . PHE A 1 16 ? -3.579 0.327 -5.766 1.00 92.00 16 A 1 ATOM 120 C CA . PHE A 1 16 ? -3.264 -0.702 -6.746 1.00 90.88 16 A 1 ATOM 121 C C . PHE A 1 16 ? -4.447 -1.638 -6.973 1.00 91.51 16 A 1 ATOM 122 O O . PHE A 1 16 ? -4.777 -1.962 -8.117 1.00 91.41 16 A 1 ATOM 123 C CB . PHE A 1 16 ? -2.028 -1.495 -6.307 1.00 90.93 16 A 1 ATOM 124 C CG . PHE A 1 16 ? -0.724 -0.764 -6.528 1.00 87.07 16 A 1 ATOM 125 C CD1 . PHE A 1 16 ? -0.344 -0.370 -7.805 1.00 84.42 16 A 1 ATOM 126 C CD2 . PHE A 1 16 ? 0.125 -0.493 -5.462 1.00 84.92 16 A 1 ATOM 127 C CE1 . PHE A 1 16 ? 0.858 0.297 -8.012 1.00 83.24 16 A 1 ATOM 128 C CE2 . PHE A 1 16 ? 1.329 0.174 -5.668 1.00 82.94 16 A 1 ATOM 129 C CZ . PHE A 1 16 ? 1.695 0.569 -6.943 1.00 82.99 16 A 1 ATOM 130 N N . CYS A 1 17 ? -5.098 -2.055 -5.895 1.00 92.19 17 A 1 ATOM 131 C CA . CYS A 1 17 ? -6.261 -2.929 -6.000 1.00 91.94 17 A 1 ATOM 132 C C . CYS A 1 17 ? -7.406 -2.249 -6.762 1.00 92.27 17 A 1 ATOM 133 O O . CYS A 1 17 ? -8.093 -2.886 -7.558 1.00 90.94 17 A 1 ATOM 134 C CB . CYS A 1 17 ? -6.722 -3.365 -4.605 1.00 90.81 17 A 1 ATOM 135 S SG . CYS A 1 17 ? -5.803 -4.767 -3.928 1.00 83.71 17 A 1 ATOM 136 N N . SER A 1 18 ? -7.583 -0.956 -6.533 1.00 91.81 18 A 1 ATOM 137 C CA . SER A 1 18 ? -8.623 -0.192 -7.220 1.00 91.42 18 A 1 ATOM 138 C C . SER A 1 18 ? -8.302 -0.020 -8.704 1.00 91.78 18 A 1 ATOM 139 O O . SER A 1 18 ? -9.208 0.132 -9.525 1.00 91.38 18 A 1 ATOM 140 C CB . SER A 1 18 ? -8.795 1.185 -6.573 1.00 91.17 18 A 1 ATOM 141 O OG . SER A 1 18 ? -9.213 1.061 -5.221 1.00 84.11 18 A 1 ATOM 142 N N . SER A 1 19 ? -7.007 -0.057 -9.045 1.00 91.54 19 A 1 ATOM 143 C CA . SER A 1 19 ? -6.554 0.088 -10.427 1.00 91.49 19 A 1 ATOM 144 C C . SER A 1 19 ? -6.561 -1.242 -11.180 1.00 91.88 19 A 1 ATOM 145 O O . SER A 1 19 ? -6.232 -1.288 -12.364 1.00 90.69 19 A 1 ATOM 146 C CB . SER A 1 19 ? -5.149 0.697 -10.467 1.00 90.84 19 A 1 ATOM 147 O OG . SER A 1 19 ? -5.135 1.982 -9.861 1.00 85.12 19 A 1 ATOM 148 N N . GLY A 1 20 ? -6.937 -2.323 -10.497 1.00 92.18 20 A 1 ATOM 149 C CA . GLY A 1 20 ? -6.999 -3.636 -11.119 1.00 91.60 20 A 1 ATOM 150 C C . GLY A 1 20 ? -5.891 -4.579 -10.703 1.00 91.98 20 A 1 ATOM 151 O O . GLY A 1 20 ? -5.870 -5.738 -11.121 1.00 90.47 20 A 1 ATOM 152 N N . TYR A 1 21 ? -4.959 -4.089 -9.886 1.00 89.44 21 A 1 ATOM 153 C CA . TYR A 1 21 ? -3.872 -4.923 -9.382 1.00 88.93 21 A 1 ATOM 154 C C . TYR A 1 21 ? -4.309 -5.601 -8.087 1.00 88.50 21 A 1 ATOM 155 O O . TYR A 1 21 ? -4.880 -4.963 -7.207 1.00 86.68 21 A 1 ATOM 156 C CB . TYR A 1 21 ? -2.613 -4.089 -9.136 1.00 88.14 21 A 1 ATOM 157 C CG . TYR A 1 21 ? -1.990 -3.529 -10.399 1.00 83.48 21 A 1 ATOM 158 C CD1 . TYR A 1 21 ? -1.078 -4.278 -11.134 1.00 81.00 21 A 1 ATOM 159 C CD2 . TYR A 1 21 ? -2.311 -2.248 -10.839 1.00 80.39 21 A 1 ATOM 160 C CE1 . TYR A 1 21 ? -0.505 -3.759 -12.292 1.00 78.79 21 A 1 ATOM 161 C CE2 . TYR A 1 21 ? -1.742 -1.726 -11.999 1.00 78.53 21 A 1 ATOM 162 C CZ . TYR A 1 21 ? -0.840 -2.486 -12.718 1.00 79.42 21 A 1 ATOM 163 O OH . TYR A 1 21 ? -0.277 -1.977 -13.860 1.00 77.85 21 A 1 ATOM 164 N N . TYR A 1 22 ? -4.042 -6.894 -7.976 1.00 87.25 22 A 1 ATOM 165 C CA . TYR A 1 22 ? -4.400 -7.639 -6.772 1.00 85.66 22 A 1 ATOM 166 C C . TYR A 1 22 ? -3.291 -7.535 -5.736 1.00 84.72 22 A 1 ATOM 167 O O . TYR A 1 22 ? -2.124 -7.780 -6.046 1.00 81.30 22 A 1 ATOM 168 C CB . TYR A 1 22 ? -4.673 -9.105 -7.113 1.00 84.18 22 A 1 ATOM 169 C CG . TYR A 1 22 ? -5.897 -9.294 -7.977 1.00 78.16 22 A 1 ATOM 170 C CD1 . TYR A 1 22 ? -5.791 -9.337 -9.362 1.00 75.59 22 A 1 ATOM 171 C CD2 . TYR A 1 22 ? -7.155 -9.422 -7.399 1.00 74.23 22 A 1 ATOM 172 C CE1 . TYR A 1 22 ? -6.919 -9.504 -10.156 1.00 72.25 22 A 1 ATOM 173 C CE2 . TYR A 1 22 ? -8.287 -9.589 -8.187 1.00 72.03 22 A 1 ATOM 174 C CZ . TYR A 1 22 ? -8.164 -9.632 -9.564 1.00 72.06 22 A 1 ATOM 175 O OH . TYR A 1 22 ? -9.277 -9.799 -10.342 1.00 68.72 22 A 1 ATOM 176 N N . CYS A 1 23 ? -3.654 -7.148 -4.523 1.00 84.19 23 A 1 ATOM 177 C CA . CYS A 1 23 ? -2.699 -7.041 -3.429 1.00 81.39 23 A 1 ATOM 178 C C . CYS A 1 23 ? -3.246 -7.730 -2.192 1.00 76.70 23 A 1 ATOM 179 O O . CYS A 1 23 ? -2.451 -8.243 -1.388 1.00 72.61 23 A 1 ATOM 180 C CB . CYS A 1 23 ? -2.372 -5.564 -3.136 1.00 76.40 23 A 1 ATOM 181 S SG . CYS A 1 23 ? -3.781 -4.464 -2.783 1.00 74.00 23 A 1 ATOM 182 O OXT . CYS A 1 23 ? -4.460 -7.804 -2.030 1.00 72.39 23 A 1 #