# 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_spkb38868 # _entry.id spkb38868 # 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 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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 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" "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 ILE 2 1 n LEU 3 1 n TRP 4 1 n PHE 5 1 n CYS 6 1 n LEU 7 1 n ASN 8 1 n PHE 9 1 n LEU 10 1 n ILE 11 1 n VAL 12 1 n LEU 13 1 n CYS 14 1 n LEU 15 1 n GLU 16 1 n HIS 17 1 n PHE 18 1 n PRO 19 1 n GLY 20 1 n THR 21 1 n LEU 22 1 n ALA 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 01:24:59)" _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 85.42 _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 82.14 1 1 A ILE 2 2 88.71 1 2 A LEU 3 2 89.60 1 3 A TRP 4 2 85.62 1 4 A PHE 5 2 90.87 1 5 A CYS 6 2 94.26 1 6 A LEU 7 2 90.67 1 7 A ASN 8 2 88.90 1 8 A PHE 9 2 90.19 1 9 A LEU 10 2 89.52 1 10 A ILE 11 2 90.00 1 11 A VAL 12 2 92.02 1 12 A LEU 13 2 90.25 1 13 A CYS 14 2 91.27 1 14 A LEU 15 2 88.72 1 15 A GLU 16 2 84.51 1 16 A HIS 17 2 81.42 1 17 A PHE 18 2 80.98 1 18 A PRO 19 2 83.66 1 19 A GLY 20 2 80.79 1 20 A THR 21 2 71.68 1 21 A LEU 22 2 66.75 1 22 A ALA 23 2 66.29 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 ILE . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n TRP . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n CYS . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ASN . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n GLU . 16 A 16 A 17 1 n HIS . 17 A 17 A 18 1 n PHE . 18 A 18 A 19 1 n PRO . 19 A 19 A 20 1 n GLY . 20 A 20 A 21 1 n THR . 21 A 21 A 22 1 n LEU . 22 A 22 A 23 1 n ALA . 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 ? -7.072 6.173 -12.603 1.00 89.68 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.344 4.881 -12.658 1.00 91.13 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.048 4.923 -11.848 1.00 91.66 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.798 3.992 -11.091 1.00 89.43 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.078 4.461 -14.110 1.00 84.41 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.385 4.054 -14.789 1.00 76.46 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.182 3.515 -16.504 1.00 70.61 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.438 1.886 -16.257 1.00 63.71 1 A 1 ATOM 9 N N . ILE A 1 2 ? -4.266 5.998 -11.950 1.00 91.76 2 A 1 ATOM 10 C CA . ILE A 1 2 ? -2.987 6.133 -11.219 1.00 92.48 2 A 1 ATOM 11 C C . ILE A 1 2 ? -3.209 6.094 -9.701 1.00 93.23 2 A 1 ATOM 12 O O . ILE A 1 2 ? -2.525 5.354 -8.999 1.00 92.45 2 A 1 ATOM 13 C CB . ILE A 1 2 ? -2.252 7.420 -11.654 1.00 90.80 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? -1.884 7.347 -13.154 1.00 86.14 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? -0.988 7.640 -10.799 1.00 84.46 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? -1.369 8.669 -13.726 1.00 78.39 2 A 1 ATOM 17 N N . LEU A 1 3 ? -4.197 6.836 -9.191 1.00 92.96 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -4.507 6.873 -7.756 1.00 93.27 3 A 1 ATOM 19 C C . LEU A 1 3 ? -4.850 5.480 -7.208 1.00 94.27 3 A 1 ATOM 20 O O . LEU A 1 3 ? -4.362 5.094 -6.149 1.00 93.97 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -5.676 7.848 -7.518 1.00 92.55 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -5.950 8.099 -6.020 1.00 85.39 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -4.873 9.005 -5.411 1.00 81.75 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -7.309 8.771 -5.852 1.00 82.66 3 A 1 ATOM 25 N N . TRP A 1 4 ? -5.651 4.715 -7.936 1.00 92.32 4 A 1 ATOM 26 C CA . TRP A 1 4 ? -6.014 3.344 -7.560 1.00 92.89 4 A 1 ATOM 27 C C . TRP A 1 4 ? -4.780 2.441 -7.506 1.00 93.96 4 A 1 ATOM 28 O O . TRP A 1 4 ? -4.612 1.680 -6.548 1.00 92.81 4 A 1 ATOM 29 C CB . TRP A 1 4 ? -7.053 2.812 -8.548 1.00 91.70 4 A 1 ATOM 30 C CG . TRP A 1 4 ? -7.539 1.436 -8.221 1.00 87.66 4 A 1 ATOM 31 C CD1 . TRP A 1 4 ? -8.558 1.141 -7.384 1.00 83.02 4 A 1 ATOM 32 C CD2 . TRP A 1 4 ? -7.019 0.151 -8.691 1.00 86.11 4 A 1 ATOM 33 N NE1 . TRP A 1 4 ? -8.707 -0.240 -7.303 1.00 79.48 4 A 1 ATOM 34 C CE2 . TRP A 1 4 ? -7.789 -0.882 -8.085 1.00 82.96 4 A 1 ATOM 35 C CE3 . TRP A 1 4 ? -5.981 -0.224 -9.567 1.00 80.25 4 A 1 ATOM 36 C CZ2 . TRP A 1 4 ? -7.524 -2.250 -8.338 1.00 81.84 4 A 1 ATOM 37 C CZ3 . TRP A 1 4 ? -5.719 -1.590 -9.816 1.00 76.73 4 A 1 ATOM 38 C CH2 . TRP A 1 4 ? -6.487 -2.586 -9.204 1.00 76.97 4 A 1 ATOM 39 N N . PHE A 1 5 ? -3.881 2.565 -8.481 1.00 93.60 5 A 1 ATOM 40 C CA . PHE A 1 5 ? -2.632 1.806 -8.507 1.00 94.24 5 A 1 ATOM 41 C C . PHE A 1 5 ? -1.725 2.190 -7.329 1.00 95.32 5 A 1 ATOM 42 O O . PHE A 1 5 ? -1.213 1.309 -6.640 1.00 95.11 5 A 1 ATOM 43 C CB . PHE A 1 5 ? -1.939 2.027 -9.854 1.00 94.19 5 A 1 ATOM 44 C CG . PHE A 1 5 ? -0.741 1.121 -10.042 1.00 91.65 5 A 1 ATOM 45 C CD1 . PHE A 1 5 ? 0.549 1.563 -9.707 1.00 88.16 5 A 1 ATOM 46 C CD2 . PHE A 1 5 ? -0.927 -0.183 -10.531 1.00 88.79 5 A 1 ATOM 47 C CE1 . PHE A 1 5 ? 1.652 0.708 -9.858 1.00 86.53 5 A 1 ATOM 48 C CE2 . PHE A 1 5 ? 0.175 -1.037 -10.682 1.00 86.11 5 A 1 ATOM 49 C CZ . PHE A 1 5 ? 1.463 -0.594 -10.343 1.00 85.86 5 A 1 ATOM 50 N N . CYS A 1 6 ? -1.578 3.488 -7.043 1.00 94.85 6 A 1 ATOM 51 C CA . CYS A 1 6 ? -0.798 3.978 -5.903 1.00 95.04 6 A 1 ATOM 52 C C . CYS A 1 6 ? -1.347 3.460 -4.565 1.00 95.37 6 A 1 ATOM 53 O O . CYS A 1 6 ? -0.570 3.062 -3.705 1.00 94.78 6 A 1 ATOM 54 C CB . CYS A 1 6 ? -0.784 5.513 -5.908 1.00 94.66 6 A 1 ATOM 55 S SG . CYS A 1 6 ? 0.183 6.152 -7.300 1.00 90.89 6 A 1 ATOM 56 N N . LEU A 1 7 ? -2.666 3.441 -4.390 1.00 93.69 7 A 1 ATOM 57 C CA . LEU A 1 7 ? -3.300 2.916 -3.179 1.00 93.51 7 A 1 ATOM 58 C C . LEU A 1 7 ? -3.030 1.421 -3.006 1.00 93.86 7 A 1 ATOM 59 O O . LEU A 1 7 ? -2.647 0.998 -1.917 1.00 93.57 7 A 1 ATOM 60 C CB . LEU A 1 7 ? -4.810 3.188 -3.225 1.00 93.07 7 A 1 ATOM 61 C CG . LEU A 1 7 ? -5.185 4.645 -2.925 1.00 88.25 7 A 1 ATOM 62 C CD1 . LEU A 1 7 ? -6.657 4.876 -3.276 1.00 84.49 7 A 1 ATOM 63 C CD2 . LEU A 1 7 ? -4.982 4.991 -1.450 1.00 84.95 7 A 1 ATOM 64 N N . ASN A 1 8 ? -3.173 0.629 -4.062 1.00 93.05 8 A 1 ATOM 65 C CA . ASN A 1 8 ? -2.870 -0.802 -4.003 1.00 92.95 8 A 1 ATOM 66 C C . ASN A 1 8 ? -1.391 -1.049 -3.690 1.00 93.55 8 A 1 ATOM 67 O O . ASN A 1 8 ? -1.066 -1.888 -2.853 1.00 93.29 8 A 1 ATOM 68 C CB . ASN A 1 8 ? -3.268 -1.477 -5.318 1.00 91.75 8 A 1 ATOM 69 C CG . ASN A 1 8 ? -4.746 -1.783 -5.348 1.00 87.28 8 A 1 ATOM 70 O OD1 . ASN A 1 8 ? -5.202 -2.790 -4.844 1.00 79.70 8 A 1 ATOM 71 N ND2 . ASN A 1 8 ? -5.539 -0.917 -5.931 1.00 79.63 8 A 1 ATOM 72 N N . PHE A 1 9 ? -0.496 -0.274 -4.304 1.00 92.50 9 A 1 ATOM 73 C CA . PHE A 1 9 ? 0.937 -0.366 -4.039 1.00 92.91 9 A 1 ATOM 74 C C . PHE A 1 9 ? 1.261 -0.011 -2.580 1.00 93.60 9 A 1 ATOM 75 O O . PHE A 1 9 ? 2.020 -0.728 -1.930 1.00 93.06 9 A 1 ATOM 76 C CB . PHE A 1 9 ? 1.689 0.541 -5.018 1.00 92.75 9 A 1 ATOM 77 C CG . PHE A 1 9 ? 3.189 0.405 -4.894 1.00 91.30 9 A 1 ATOM 78 C CD1 . PHE A 1 9 ? 3.930 1.329 -4.137 1.00 87.90 9 A 1 ATOM 79 C CD2 . PHE A 1 9 ? 3.840 -0.677 -5.504 1.00 88.29 9 A 1 ATOM 80 C CE1 . PHE A 1 9 ? 5.317 1.174 -3.994 1.00 86.63 9 A 1 ATOM 81 C CE2 . PHE A 1 9 ? 5.227 -0.835 -5.359 1.00 86.60 9 A 1 ATOM 82 C CZ . PHE A 1 9 ? 5.964 0.091 -4.604 1.00 86.56 9 A 1 ATOM 83 N N . LEU A 1 10 ? 0.646 1.049 -2.035 1.00 93.20 10 A 1 ATOM 84 C CA . LEU A 1 10 ? 0.799 1.436 -0.630 1.00 92.92 10 A 1 ATOM 85 C C . LEU A 1 10 ? 0.316 0.339 0.319 1.00 93.11 10 A 1 ATOM 86 O O . LEU A 1 10 ? 1.002 0.042 1.296 1.00 92.19 10 A 1 ATOM 87 C CB . LEU A 1 10 ? 0.030 2.744 -0.372 1.00 92.28 10 A 1 ATOM 88 C CG . LEU A 1 10 ? 0.905 3.988 -0.569 1.00 85.77 10 A 1 ATOM 89 C CD1 . LEU A 1 10 ? 0.028 5.219 -0.807 1.00 82.81 10 A 1 ATOM 90 C CD2 . LEU A 1 10 ? 1.766 4.239 0.663 1.00 83.86 10 A 1 ATOM 91 N N . ILE A 1 11 ? -0.823 -0.286 0.035 1.00 92.81 11 A 1 ATOM 92 C CA . ILE A 1 11 ? -1.359 -1.386 0.848 1.00 92.26 11 A 1 ATOM 93 C C . ILE A 1 11 ? -0.371 -2.556 0.872 1.00 92.51 11 A 1 ATOM 94 O O . ILE A 1 11 ? -0.048 -3.056 1.949 1.00 91.46 11 A 1 ATOM 95 C CB . ILE A 1 11 ? -2.748 -1.813 0.334 1.00 91.40 11 A 1 ATOM 96 C CG1 . ILE A 1 11 ? -3.792 -0.713 0.630 1.00 89.19 11 A 1 ATOM 97 C CG2 . ILE A 1 11 ? -3.200 -3.134 0.993 1.00 88.00 11 A 1 ATOM 98 C CD1 . ILE A 1 11 ? -5.074 -0.860 -0.184 1.00 82.41 11 A 1 ATOM 99 N N . VAL A 1 12 ? 0.139 -2.960 -0.277 1.00 93.47 12 A 1 ATOM 100 C CA . VAL A 1 12 ? 1.126 -4.048 -0.371 1.00 93.40 12 A 1 ATOM 101 C C . VAL A 1 12 ? 2.405 -3.689 0.387 1.00 93.59 12 A 1 ATOM 102 O O . VAL A 1 12 ? 2.900 -4.498 1.171 1.00 92.65 12 A 1 ATOM 103 C CB . VAL A 1 12 ? 1.427 -4.388 -1.845 1.00 92.49 12 A 1 ATOM 104 C CG1 . VAL A 1 12 ? 2.563 -5.403 -1.986 1.00 89.04 12 A 1 ATOM 105 C CG2 . VAL A 1 12 ? 0.185 -4.983 -2.516 1.00 89.49 12 A 1 ATOM 106 N N . LEU A 1 13 ? 2.902 -2.463 0.225 1.00 93.70 13 A 1 ATOM 107 C CA . LEU A 1 13 ? 4.095 -1.981 0.923 1.00 93.36 13 A 1 ATOM 108 C C . LEU A 1 13 ? 3.893 -1.972 2.444 1.00 93.77 13 A 1 ATOM 109 O O . LEU A 1 13 ? 4.775 -2.397 3.190 1.00 92.79 13 A 1 ATOM 110 C CB . LEU A 1 13 ? 4.428 -0.572 0.403 1.00 92.74 13 A 1 ATOM 111 C CG . LEU A 1 13 ? 5.821 -0.089 0.835 1.00 88.02 13 A 1 ATOM 112 C CD1 . LEU A 1 13 ? 6.893 -0.627 -0.118 1.00 83.65 13 A 1 ATOM 113 C CD2 . LEU A 1 13 ? 5.870 1.435 0.810 1.00 84.01 13 A 1 ATOM 114 N N . CYS A 1 14 ? 2.732 -1.518 2.926 1.00 92.52 14 A 1 ATOM 115 C CA . CYS A 1 14 ? 2.398 -1.513 4.349 1.00 92.90 14 A 1 ATOM 116 C C . CYS A 1 14 ? 2.289 -2.932 4.911 1.00 92.99 14 A 1 ATOM 117 O O . CYS A 1 14 ? 2.758 -3.177 6.017 1.00 91.46 14 A 1 ATOM 118 C CB . CYS A 1 14 ? 1.087 -0.746 4.576 1.00 91.92 14 A 1 ATOM 119 S SG . CYS A 1 14 ? 1.336 1.029 4.388 1.00 85.84 14 A 1 ATOM 120 N N . LEU A 1 15 ? 1.709 -3.860 4.168 1.00 92.90 15 A 1 ATOM 121 C CA . LEU A 1 15 ? 1.614 -5.266 4.578 1.00 92.56 15 A 1 ATOM 122 C C . LEU A 1 15 ? 2.992 -5.930 4.640 1.00 92.45 15 A 1 ATOM 123 O O . LEU A 1 15 ? 3.237 -6.746 5.529 1.00 91.00 15 A 1 ATOM 124 C CB . LEU A 1 15 ? 0.699 -6.023 3.603 1.00 91.73 15 A 1 ATOM 125 C CG . LEU A 1 15 ? -0.793 -5.718 3.789 1.00 85.81 15 A 1 ATOM 126 C CD1 . LEU A 1 15 ? -1.585 -6.281 2.610 1.00 81.54 15 A 1 ATOM 127 C CD2 . LEU A 1 15 ? -1.338 -6.343 5.075 1.00 81.79 15 A 1 ATOM 128 N N . GLU A 1 16 ? 3.900 -5.565 3.746 1.00 93.53 16 A 1 ATOM 129 C CA . GLU A 1 16 ? 5.260 -6.106 3.726 1.00 92.60 16 A 1 ATOM 130 C C . GLU A 1 16 ? 6.099 -5.576 4.898 1.00 92.16 16 A 1 ATOM 131 O O . GLU A 1 16 ? 6.810 -6.345 5.547 1.00 88.83 16 A 1 ATOM 132 C CB . GLU A 1 16 ? 5.895 -5.775 2.368 1.00 90.94 16 A 1 ATOM 133 C CG . GLU A 1 16 ? 7.225 -6.503 2.169 1.00 81.67 16 A 1 ATOM 134 C CD . GLU A 1 16 ? 7.833 -6.280 0.778 1.00 77.08 16 A 1 ATOM 135 O OE1 . GLU A 1 16 ? 8.921 -6.846 0.528 1.00 71.45 16 A 1 ATOM 136 O OE2 . GLU A 1 16 ? 7.240 -5.559 -0.043 1.00 72.35 16 A 1 ATOM 137 N N . HIS A 1 17 ? 6.002 -4.270 5.212 1.00 91.34 17 A 1 ATOM 138 C CA . HIS A 1 17 ? 6.776 -3.644 6.292 1.00 91.20 17 A 1 ATOM 139 C C . HIS A 1 17 ? 6.113 -3.794 7.667 1.00 91.91 17 A 1 ATOM 140 O O . HIS A 1 17 ? 6.805 -3.923 8.681 1.00 87.90 17 A 1 ATOM 141 C CB . HIS A 1 17 ? 7.010 -2.166 5.968 1.00 89.07 17 A 1 ATOM 142 C CG . HIS A 1 17 ? 8.136 -1.959 4.997 1.00 81.40 17 A 1 ATOM 143 N ND1 . HIS A 1 17 ? 8.108 -2.248 3.662 1.00 70.13 17 A 1 ATOM 144 C CD2 . HIS A 1 17 ? 9.385 -1.483 5.281 1.00 70.68 17 A 1 ATOM 145 C CE1 . HIS A 1 17 ? 9.307 -1.958 3.147 1.00 68.85 17 A 1 ATOM 146 N NE2 . HIS A 1 17 ? 10.117 -1.482 4.103 1.00 71.73 17 A 1 ATOM 147 N N . PHE A 1 18 ? 4.780 -3.776 7.721 1.00 89.42 18 A 1 ATOM 148 C CA . PHE A 1 18 ? 3.994 -3.838 8.952 1.00 88.97 18 A 1 ATOM 149 C C . PHE A 1 18 ? 2.869 -4.872 8.816 1.00 89.72 18 A 1 ATOM 150 O O . PHE A 1 18 ? 1.696 -4.505 8.740 1.00 87.84 18 A 1 ATOM 151 C CB . PHE A 1 18 ? 3.452 -2.446 9.289 1.00 86.73 18 A 1 ATOM 152 C CG . PHE A 1 18 ? 4.524 -1.392 9.447 1.00 80.13 18 A 1 ATOM 153 C CD1 . PHE A 1 18 ? 5.269 -1.311 10.630 1.00 76.63 18 A 1 ATOM 154 C CD2 . PHE A 1 18 ? 4.793 -0.504 8.400 1.00 75.46 18 A 1 ATOM 155 C CE1 . PHE A 1 18 ? 6.274 -0.347 10.773 1.00 72.19 18 A 1 ATOM 156 C CE2 . PHE A 1 18 ? 5.798 0.462 8.532 1.00 73.27 18 A 1 ATOM 157 C CZ . PHE A 1 18 ? 6.538 0.540 9.723 1.00 70.44 18 A 1 ATOM 158 N N . PRO A 1 19 ? 3.195 -6.179 8.812 1.00 86.48 19 A 1 ATOM 159 C CA . PRO A 1 19 ? 2.211 -7.242 8.579 1.00 86.71 19 A 1 ATOM 160 C C . PRO A 1 19 ? 1.113 -7.302 9.648 1.00 86.64 19 A 1 ATOM 161 O O . PRO A 1 19 ? 0.052 -7.863 9.407 1.00 78.59 19 A 1 ATOM 162 C CB . PRO A 1 19 ? 3.041 -8.533 8.531 1.00 83.15 19 A 1 ATOM 163 C CG . PRO A 1 19 ? 4.299 -8.212 9.318 1.00 80.51 19 A 1 ATOM 164 C CD . PRO A 1 19 ? 4.524 -6.740 9.028 1.00 83.57 19 A 1 ATOM 165 N N . GLY A 1 20 ? 1.327 -6.710 10.818 1.00 82.52 20 A 1 ATOM 166 C CA . GLY A 1 20 ? 0.336 -6.676 11.902 1.00 81.57 20 A 1 ATOM 167 C C . GLY A 1 20 ? -0.587 -5.460 11.897 1.00 81.76 20 A 1 ATOM 168 O O . GLY A 1 20 ? -1.483 -5.385 12.735 1.00 77.31 20 A 1 ATOM 169 N N . THR A 1 21 ? -0.394 -4.485 10.987 1.00 77.43 21 A 1 ATOM 170 C CA . THR A 1 21 ? -1.180 -3.231 10.999 1.00 76.54 21 A 1 ATOM 171 C C . THR A 1 21 ? -2.507 -3.362 10.252 1.00 75.34 21 A 1 ATOM 172 O O . THR A 1 21 ? -3.464 -2.667 10.586 1.00 71.28 21 A 1 ATOM 173 C CB . THR A 1 21 ? -0.359 -2.074 10.416 1.00 73.07 21 A 1 ATOM 174 O OG1 . THR A 1 21 ? 0.890 -2.007 11.072 1.00 64.33 21 A 1 ATOM 175 C CG2 . THR A 1 21 ? -1.015 -0.716 10.605 1.00 63.75 21 A 1 ATOM 176 N N . LEU A 1 22 ? -2.570 -4.231 9.253 1.00 74.30 22 A 1 ATOM 177 C CA . LEU A 1 22 ? -3.757 -4.425 8.402 1.00 72.37 22 A 1 ATOM 178 C C . LEU A 1 22 ? -4.263 -5.877 8.410 1.00 72.71 22 A 1 ATOM 179 O O . LEU A 1 22 ? -5.187 -6.200 7.673 1.00 68.90 22 A 1 ATOM 180 C CB . LEU A 1 22 ? -3.431 -3.945 6.975 1.00 67.71 22 A 1 ATOM 181 C CG . LEU A 1 22 ? -3.290 -2.422 6.832 1.00 61.43 22 A 1 ATOM 182 C CD1 . LEU A 1 22 ? -2.673 -2.090 5.474 1.00 59.34 22 A 1 ATOM 183 C CD2 . LEU A 1 22 ? -4.643 -1.726 6.919 1.00 57.20 22 A 1 ATOM 184 N N . ALA A 1 23 ? -3.674 -6.736 9.236 1.00 72.75 23 A 1 ATOM 185 C CA . ALA A 1 23 ? -4.072 -8.134 9.385 1.00 71.54 23 A 1 ATOM 186 C C . ALA A 1 23 ? -4.746 -8.380 10.736 1.00 67.79 23 A 1 ATOM 187 O O . ALA A 1 23 ? -4.324 -7.760 11.737 1.00 63.15 23 A 1 ATOM 188 C CB . ALA A 1 23 ? -2.858 -9.036 9.178 1.00 64.85 23 A 1 ATOM 189 O OXT . ALA A 1 23 ? -5.692 -9.205 10.782 1.00 57.67 23 A 1 #