# 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_spkb42849 # _entry.id spkb42849 # 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" "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 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "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" "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 LYS 2 1 n GLU 3 1 n TYR 4 1 n TRP 5 1 n THR 6 1 n SER 7 1 n LEU 8 1 n ALA 9 1 n SER 10 1 n LEU 11 1 n LEU 12 1 n GLY 13 1 n VAL 14 1 n LEU 15 1 n ALA 16 1 n PHE 17 1 n CYS 18 1 n GLN 19 1 n SER 20 1 n LEU 21 1 n MET 22 1 n GLN 23 1 n SER 24 # _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 03:54:25)" _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 92.31 _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 89.30 1 1 A LYS 2 2 85.61 1 2 A GLU 3 2 87.56 1 3 A TYR 4 2 93.10 1 4 A TRP 5 2 89.58 1 5 A THR 6 2 95.09 1 6 A SER 7 2 95.36 1 7 A LEU 8 2 93.97 1 8 A ALA 9 2 97.99 1 9 A SER 10 2 95.80 1 10 A LEU 11 2 95.11 1 11 A LEU 12 2 94.77 1 12 A GLY 13 2 97.98 1 13 A VAL 14 2 97.67 1 14 A LEU 15 2 93.91 1 15 A ALA 16 2 97.63 1 16 A PHE 17 2 94.87 1 17 A CYS 18 2 97.14 1 18 A GLN 19 2 90.69 1 19 A SER 20 2 95.40 1 20 A LEU 21 2 94.00 1 21 A MET 22 2 90.25 1 22 A GLN 23 2 85.69 1 23 A SER 24 2 80.25 1 24 # _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 LYS . 2 A 2 A 3 1 n GLU . 3 A 3 A 4 1 n TYR . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n CYS . 18 A 18 A 19 1 n GLN . 19 A 19 A 20 1 n SER . 20 A 20 A 21 1 n LEU . 21 A 21 A 22 1 n MET . 22 A 22 A 23 1 n GLN . 23 A 23 A 24 1 n SER . 24 A 24 # _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 ? -17.544 2.777 -1.154 1.00 95.61 1 A 1 ATOM 2 C CA . MET A 1 1 ? -16.233 2.239 -1.568 1.00 96.57 1 A 1 ATOM 3 C C . MET A 1 1 ? -15.241 2.243 -0.410 1.00 96.75 1 A 1 ATOM 4 O O . MET A 1 1 ? -14.041 2.389 -0.611 1.00 96.14 1 A 1 ATOM 5 C CB . MET A 1 1 ? -15.671 3.100 -2.705 1.00 94.26 1 A 1 ATOM 6 C CG . MET A 1 1 ? -16.485 2.954 -3.967 1.00 86.29 1 A 1 ATOM 7 S SD . MET A 1 1 ? -16.263 4.355 -5.080 1.00 80.02 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.572 4.106 -5.576 1.00 68.77 1 A 1 ATOM 9 N N . LYS A 1 2 ? -15.752 2.098 0.785 1.00 93.92 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -14.888 2.117 1.968 1.00 96.21 2 A 1 ATOM 11 C C . LYS A 1 2 ? -14.088 0.825 2.084 1.00 96.75 2 A 1 ATOM 12 O O . LYS A 1 2 ? -12.925 0.835 2.472 1.00 96.38 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -15.738 2.313 3.217 1.00 94.35 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -16.369 3.695 3.247 1.00 84.04 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -17.071 3.938 4.565 1.00 79.27 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -17.725 5.305 4.581 1.00 68.63 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -17.590 5.940 5.907 1.00 60.92 2 A 1 ATOM 18 N N . GLU A 1 3 ? -14.721 -0.279 1.736 1.00 95.62 3 A 1 ATOM 19 C CA . GLU A 1 3 ? -14.046 -1.576 1.812 1.00 96.46 3 A 1 ATOM 20 C C . GLU A 1 3 ? -12.903 -1.649 0.807 1.00 96.94 3 A 1 ATOM 21 O O . GLU A 1 3 ? -11.869 -2.262 1.069 1.00 95.95 3 A 1 ATOM 22 C CB . GLU A 1 3 ? -15.048 -2.699 1.537 1.00 94.94 3 A 1 ATOM 23 C CG . GLU A 1 3 ? -16.084 -2.809 2.638 1.00 85.73 3 A 1 ATOM 24 C CD . GLU A 1 3 ? -17.049 -3.944 2.378 1.00 79.09 3 A 1 ATOM 25 O OE1 . GLU A 1 3 ? -17.806 -3.857 1.408 1.00 70.13 3 A 1 ATOM 26 O OE2 . GLU A 1 3 ? -17.043 -4.917 3.143 1.00 73.22 3 A 1 ATOM 27 N N . TYR A 1 4 ? -13.091 -1.024 -0.334 1.00 96.86 4 A 1 ATOM 28 C CA . TYR A 1 4 ? -12.053 -1.013 -1.367 1.00 97.28 4 A 1 ATOM 29 C C . TYR A 1 4 ? -10.825 -0.253 -0.882 1.00 97.54 4 A 1 ATOM 30 O O . TYR A 1 4 ? -9.695 -0.604 -1.199 1.00 97.40 4 A 1 ATOM 31 C CB . TYR A 1 4 ? -12.597 -0.357 -2.638 1.00 97.15 4 A 1 ATOM 32 C CG . TYR A 1 4 ? -13.513 -1.293 -3.387 1.00 93.42 4 A 1 ATOM 33 C CD1 . TYR A 1 4 ? -14.869 -1.343 -3.095 1.00 90.63 4 A 1 ATOM 34 C CD2 . TYR A 1 4 ? -13.009 -2.132 -4.380 1.00 91.02 4 A 1 ATOM 35 C CE1 . TYR A 1 4 ? -15.710 -2.212 -3.779 1.00 89.03 4 A 1 ATOM 36 C CE2 . TYR A 1 4 ? -13.846 -3.001 -5.069 1.00 90.83 4 A 1 ATOM 37 C CZ . TYR A 1 4 ? -15.196 -3.037 -4.765 1.00 89.08 4 A 1 ATOM 38 O OH . TYR A 1 4 ? -16.026 -3.892 -5.442 1.00 86.95 4 A 1 ATOM 39 N N . TRP A 1 5 ? -11.050 0.786 -0.110 1.00 96.17 5 A 1 ATOM 40 C CA . TRP A 1 5 ? -9.944 1.574 0.430 1.00 96.85 5 A 1 ATOM 41 C C . TRP A 1 5 ? -9.082 0.726 1.349 1.00 97.19 5 A 1 ATOM 42 O O . TRP A 1 5 ? -7.870 0.911 1.421 1.00 96.87 5 A 1 ATOM 43 C CB . TRP A 1 5 ? -10.498 2.776 1.187 1.00 96.59 5 A 1 ATOM 44 C CG . TRP A 1 5 ? -10.835 3.895 0.255 1.00 92.73 5 A 1 ATOM 45 C CD1 . TRP A 1 5 ? -12.074 4.334 -0.075 1.00 86.00 5 A 1 ATOM 46 C CD2 . TRP A 1 5 ? -9.917 4.716 -0.477 1.00 90.20 5 A 1 ATOM 47 N NE1 . TRP A 1 5 ? -11.982 5.374 -0.966 1.00 86.16 5 A 1 ATOM 48 C CE2 . TRP A 1 5 ? -10.665 5.642 -1.237 1.00 89.89 5 A 1 ATOM 49 C CE3 . TRP A 1 5 ? -8.515 4.764 -0.572 1.00 82.14 5 A 1 ATOM 50 C CZ2 . TRP A 1 5 ? -10.066 6.588 -2.063 1.00 84.28 5 A 1 ATOM 51 C CZ3 . TRP A 1 5 ? -7.920 5.706 -1.391 1.00 79.48 5 A 1 ATOM 52 C CH2 . TRP A 1 5 ? -8.689 6.615 -2.132 1.00 79.56 5 A 1 ATOM 53 N N . THR A 1 6 ? -9.699 -0.205 2.029 1.00 98.11 6 A 1 ATOM 54 C CA . THR A 1 6 ? -8.969 -1.098 2.929 1.00 97.95 6 A 1 ATOM 55 C C . THR A 1 6 ? -7.977 -1.944 2.137 1.00 97.85 6 A 1 ATOM 56 O O . THR A 1 6 ? -6.825 -2.115 2.543 1.00 97.65 6 A 1 ATOM 57 C CB . THR A 1 6 ? -9.939 -2.014 3.670 1.00 97.63 6 A 1 ATOM 58 O OG1 . THR A 1 6 ? -10.915 -1.224 4.336 1.00 90.22 6 A 1 ATOM 59 C CG2 . THR A 1 6 ? -9.199 -2.851 4.709 1.00 86.23 6 A 1 ATOM 60 N N . SER A 1 7 ? -8.420 -2.472 1.011 1.00 97.56 7 A 1 ATOM 61 C CA . SER A 1 7 ? -7.553 -3.284 0.158 1.00 97.61 7 A 1 ATOM 62 C C . SER A 1 7 ? -6.407 -2.446 -0.390 1.00 97.89 7 A 1 ATOM 63 O O . SER A 1 7 ? -5.257 -2.882 -0.413 1.00 97.44 7 A 1 ATOM 64 C CB . SER A 1 7 ? -8.357 -3.872 -0.998 1.00 97.10 7 A 1 ATOM 65 O OG . SER A 1 7 ? -9.253 -4.849 -0.512 1.00 84.53 7 A 1 ATOM 66 N N . LEU A 1 8 ? -6.728 -1.238 -0.825 1.00 97.32 8 A 1 ATOM 67 C CA . LEU A 1 8 ? -5.706 -0.334 -1.351 1.00 97.46 8 A 1 ATOM 68 C C . LEU A 1 8 ? -4.703 0.030 -0.266 1.00 97.74 8 A 1 ATOM 69 O O . LEU A 1 8 ? -3.501 0.075 -0.512 1.00 97.70 8 A 1 ATOM 70 C CB . LEU A 1 8 ? -6.381 0.928 -1.884 1.00 97.27 8 A 1 ATOM 71 C CG . LEU A 1 8 ? -6.794 0.790 -3.347 1.00 92.48 8 A 1 ATOM 72 C CD1 . LEU A 1 8 ? -7.873 1.803 -3.693 1.00 84.56 8 A 1 ATOM 73 C CD2 . LEU A 1 8 ? -5.581 1.001 -4.246 1.00 87.22 8 A 1 ATOM 74 N N . ALA A 1 9 ? -5.196 0.286 0.920 1.00 98.12 9 A 1 ATOM 75 C CA . ALA A 1 9 ? -4.324 0.637 2.040 1.00 98.12 9 A 1 ATOM 76 C C . ALA A 1 9 ? -3.377 -0.515 2.359 1.00 98.23 9 A 1 ATOM 77 O O . ALA A 1 9 ? -2.198 -0.303 2.638 1.00 97.79 9 A 1 ATOM 78 C CB . ALA A 1 9 ? -5.169 0.980 3.258 1.00 97.68 9 A 1 ATOM 79 N N . SER A 1 10 ? -3.890 -1.729 2.313 1.00 98.08 10 A 1 ATOM 80 C CA . SER A 1 10 ? -3.078 -2.916 2.579 1.00 98.06 10 A 1 ATOM 81 C C . SER A 1 10 ? -1.969 -3.050 1.542 1.00 98.29 10 A 1 ATOM 82 O O . SER A 1 10 ? -0.814 -3.300 1.880 1.00 97.80 10 A 1 ATOM 83 C CB . SER A 1 10 ? -3.955 -4.162 2.560 1.00 97.42 10 A 1 ATOM 84 O OG . SER A 1 10 ? -3.202 -5.284 2.959 1.00 85.13 10 A 1 ATOM 85 N N . LEU A 1 11 ? -2.328 -2.873 0.279 1.00 97.98 11 A 1 ATOM 86 C CA . LEU A 1 11 ? -1.351 -2.955 -0.807 1.00 98.06 11 A 1 ATOM 87 C C . LEU A 1 11 ? -0.311 -1.851 -0.677 1.00 98.33 11 A 1 ATOM 88 O O . LEU A 1 11 ? 0.875 -2.076 -0.912 1.00 98.22 11 A 1 ATOM 89 C CB . LEU A 1 11 ? -2.072 -2.839 -2.149 1.00 97.86 11 A 1 ATOM 90 C CG . LEU A 1 11 ? -2.629 -4.175 -2.634 1.00 92.84 11 A 1 ATOM 91 C CD1 . LEU A 1 11 ? -3.754 -3.959 -3.634 1.00 87.65 11 A 1 ATOM 92 C CD2 . LEU A 1 11 ? -1.511 -4.986 -3.290 1.00 89.93 11 A 1 ATOM 93 N N . LEU A 1 12 ? -0.762 -0.670 -0.312 1.00 97.97 12 A 1 ATOM 94 C CA . LEU A 1 12 ? 0.149 0.461 -0.137 1.00 97.85 12 A 1 ATOM 95 C C . LEU A 1 12 ? 1.167 0.162 0.952 1.00 97.93 12 A 1 ATOM 96 O O . LEU A 1 12 ? 2.348 0.479 0.817 1.00 97.64 12 A 1 ATOM 97 C CB . LEU A 1 12 ? -0.659 1.709 0.222 1.00 97.60 12 A 1 ATOM 98 C CG . LEU A 1 12 ? -0.971 2.564 -1.004 1.00 93.22 12 A 1 ATOM 99 C CD1 . LEU A 1 12 ? -2.187 3.442 -0.747 1.00 87.41 12 A 1 ATOM 100 C CD2 . LEU A 1 12 ? 0.230 3.431 -1.338 1.00 88.50 12 A 1 ATOM 101 N N . GLY A 1 13 ? 0.713 -0.452 2.020 1.00 98.09 13 A 1 ATOM 102 C CA . GLY A 1 13 ? 1.612 -0.804 3.117 1.00 97.94 13 A 1 ATOM 103 C C . GLY A 1 13 ? 2.673 -1.788 2.666 1.00 98.17 13 A 1 ATOM 104 O O . GLY A 1 13 ? 3.854 -1.631 2.974 1.00 97.72 13 A 1 ATOM 105 N N . VAL A 1 14 ? 2.260 -2.801 1.924 1.00 98.29 14 A 1 ATOM 106 C CA . VAL A 1 14 ? 3.196 -3.808 1.413 1.00 98.31 14 A 1 ATOM 107 C C . VAL A 1 14 ? 4.167 -3.172 0.428 1.00 98.39 14 A 1 ATOM 108 O O . VAL A 1 14 ? 5.363 -3.469 0.442 1.00 97.99 14 A 1 ATOM 109 C CB . VAL A 1 14 ? 2.435 -4.951 0.729 1.00 97.93 14 A 1 ATOM 110 C CG1 . VAL A 1 14 ? 3.407 -5.967 0.144 1.00 96.39 14 A 1 ATOM 111 C CG2 . VAL A 1 14 ? 1.513 -5.636 1.725 1.00 96.42 14 A 1 ATOM 112 N N . LEU A 1 15 ? 3.653 -2.312 -0.425 1.00 97.77 15 A 1 ATOM 113 C CA . LEU A 1 15 ? 4.486 -1.636 -1.421 1.00 97.38 15 A 1 ATOM 114 C C . LEU A 1 15 ? 5.557 -0.799 -0.736 1.00 97.19 15 A 1 ATOM 115 O O . LEU A 1 15 ? 6.721 -0.815 -1.139 1.00 96.96 15 A 1 ATOM 116 C CB . LEU A 1 15 ? 3.606 -0.755 -2.309 1.00 97.18 15 A 1 ATOM 117 C CG . LEU A 1 15 ? 4.275 -0.401 -3.637 1.00 92.15 15 A 1 ATOM 118 C CD1 . LEU A 1 15 ? 3.225 -0.263 -4.732 1.00 85.50 15 A 1 ATOM 119 C CD2 . LEU A 1 15 ? 5.048 0.898 -3.516 1.00 87.13 15 A 1 ATOM 120 N N . ALA A 1 16 ? 5.173 -0.081 0.286 1.00 97.97 16 A 1 ATOM 121 C CA . ALA A 1 16 ? 6.123 0.749 1.028 1.00 97.77 16 A 1 ATOM 122 C C . ALA A 1 16 ? 7.205 -0.118 1.661 1.00 97.75 16 A 1 ATOM 123 O O . ALA A 1 16 ? 8.385 0.228 1.641 1.00 97.22 16 A 1 ATOM 124 C CB . ALA A 1 16 ? 5.386 1.538 2.101 1.00 97.44 16 A 1 ATOM 125 N N . PHE A 1 17 ? 6.800 -1.242 2.223 1.00 97.60 17 A 1 ATOM 126 C CA . PHE A 1 17 ? 7.746 -2.166 2.844 1.00 97.30 17 A 1 ATOM 127 C C . PHE A 1 17 ? 8.704 -2.733 1.802 1.00 97.34 17 A 1 ATOM 128 O O . PHE A 1 17 ? 9.913 -2.796 2.025 1.00 96.92 17 A 1 ATOM 129 C CB . PHE A 1 17 ? 6.976 -3.297 3.519 1.00 97.06 17 A 1 ATOM 130 C CG . PHE A 1 17 ? 7.891 -4.354 4.078 1.00 95.87 17 A 1 ATOM 131 C CD1 . PHE A 1 17 ? 8.723 -4.068 5.146 1.00 92.85 17 A 1 ATOM 132 C CD2 . PHE A 1 17 ? 7.916 -5.628 3.526 1.00 93.03 17 A 1 ATOM 133 C CE1 . PHE A 1 17 ? 9.571 -5.040 5.659 1.00 91.80 17 A 1 ATOM 134 C CE2 . PHE A 1 17 ? 8.766 -6.604 4.036 1.00 91.88 17 A 1 ATOM 135 C CZ . PHE A 1 17 ? 9.593 -6.307 5.100 1.00 91.89 17 A 1 ATOM 136 N N . CYS A 1 18 ? 8.165 -3.148 0.662 1.00 97.79 18 A 1 ATOM 137 C CA . CYS A 1 18 ? 8.986 -3.706 -0.411 1.00 97.82 18 A 1 ATOM 138 C C . CYS A 1 18 ? 9.980 -2.672 -0.927 1.00 97.72 18 A 1 ATOM 139 O O . CYS A 1 18 ? 11.142 -2.980 -1.163 1.00 97.05 18 A 1 ATOM 140 C CB . CYS A 1 18 ? 8.086 -4.176 -1.555 1.00 97.67 18 A 1 ATOM 141 S SG . CYS A 1 18 ? 7.257 -5.727 -1.168 1.00 94.77 18 A 1 ATOM 142 N N . GLN A 1 19 ? 9.515 -1.462 -1.101 1.00 98.01 19 A 1 ATOM 143 C CA . GLN A 1 19 ? 10.379 -0.390 -1.602 1.00 97.52 19 A 1 ATOM 144 C C . GLN A 1 19 ? 11.504 -0.096 -0.613 1.00 97.59 19 A 1 ATOM 145 O O . GLN A 1 19 ? 12.623 0.225 -1.007 1.00 97.12 19 A 1 ATOM 146 C CB . GLN A 1 19 ? 9.547 0.870 -1.828 1.00 96.98 19 A 1 ATOM 147 C CG . GLN A 1 19 ? 10.299 1.877 -2.691 1.00 89.58 19 A 1 ATOM 148 C CD . GLN A 1 19 ? 9.467 3.122 -2.941 1.00 84.42 19 A 1 ATOM 149 O OE1 . GLN A 1 19 ? 8.248 3.093 -2.928 1.00 79.41 19 A 1 ATOM 150 N NE2 . GLN A 1 19 ? 10.114 4.246 -3.178 1.00 75.57 19 A 1 ATOM 151 N N . SER A 1 20 ? 11.209 -0.212 0.656 1.00 97.84 20 A 1 ATOM 152 C CA . SER A 1 20 ? 12.203 0.053 1.694 1.00 97.67 20 A 1 ATOM 153 C C . SER A 1 20 ? 13.259 -1.045 1.736 1.00 97.70 20 A 1 ATOM 154 O O . SER A 1 20 ? 14.446 -0.768 1.906 1.00 96.83 20 A 1 ATOM 155 C CB . SER A 1 20 ? 11.517 0.167 3.053 1.00 97.23 20 A 1 ATOM 156 O OG . SER A 1 20 ? 12.451 0.529 4.040 1.00 85.13 20 A 1 ATOM 157 N N . LEU A 1 21 ? 12.823 -2.289 1.594 1.00 97.75 21 A 1 ATOM 158 C CA . LEU A 1 21 ? 13.753 -3.423 1.661 1.00 97.24 21 A 1 ATOM 159 C C . LEU A 1 21 ? 14.392 -3.727 0.312 1.00 97.17 21 A 1 ATOM 160 O O . LEU A 1 21 ? 15.548 -4.154 0.251 1.00 96.61 21 A 1 ATOM 161 C CB . LEU A 1 21 ? 12.997 -4.648 2.196 1.00 96.86 21 A 1 ATOM 162 C CG . LEU A 1 21 ? 12.466 -5.569 1.102 1.00 92.28 21 A 1 ATOM 163 C CD1 . LEU A 1 21 ? 13.428 -6.732 0.888 1.00 87.08 21 A 1 ATOM 164 C CD2 . LEU A 1 21 ? 11.101 -6.110 1.479 1.00 87.04 21 A 1 ATOM 165 N N . MET A 1 22 ? 13.646 -3.539 -0.766 1.00 96.72 22 A 1 ATOM 166 C CA . MET A 1 22 ? 14.147 -3.853 -2.108 1.00 96.45 22 A 1 ATOM 167 C C . MET A 1 22 ? 14.812 -2.644 -2.758 1.00 95.91 22 A 1 ATOM 168 O O . MET A 1 22 ? 15.894 -2.758 -3.326 1.00 94.70 22 A 1 ATOM 169 C CB . MET A 1 22 ? 12.996 -4.361 -2.979 1.00 95.81 22 A 1 ATOM 170 C CG . MET A 1 22 ? 13.506 -5.112 -4.185 1.00 90.46 22 A 1 ATOM 171 S SD . MET A 1 22 ? 12.257 -6.185 -4.904 1.00 81.21 22 A 1 ATOM 172 C CE . MET A 1 22 ? 11.110 -4.967 -5.524 1.00 70.74 22 A 1 ATOM 173 N N . GLN A 1 23 ? 14.176 -1.502 -2.681 1.00 96.49 23 A 1 ATOM 174 C CA . GLN A 1 23 ? 14.685 -0.268 -3.305 1.00 94.89 23 A 1 ATOM 175 C C . GLN A 1 23 ? 14.781 -0.432 -4.824 1.00 92.83 23 A 1 ATOM 176 O O . GLN A 1 23 ? 15.701 -1.070 -5.332 1.00 86.51 23 A 1 ATOM 177 C CB . GLN A 1 23 ? 16.057 0.088 -2.729 1.00 92.55 23 A 1 ATOM 178 C CG . GLN A 1 23 ? 15.937 0.749 -1.372 1.00 85.25 23 A 1 ATOM 179 C CD . GLN A 1 23 ? 15.388 2.159 -1.492 1.00 80.13 23 A 1 ATOM 180 O OE1 . GLN A 1 23 ? 15.821 2.937 -2.331 1.00 73.29 23 A 1 ATOM 181 N NE2 . GLN A 1 23 ? 14.434 2.508 -0.659 1.00 69.29 23 A 1 ATOM 182 N N . SER A 1 24 ? 13.827 0.140 -5.507 1.00 91.93 24 A 1 ATOM 183 C CA . SER A 1 24 ? 13.783 0.041 -6.971 1.00 88.30 24 A 1 ATOM 184 C C . SER A 1 24 ? 14.955 0.786 -7.592 1.00 82.35 24 A 1 ATOM 185 O O . SER A 1 24 ? 15.342 0.455 -8.724 1.00 72.31 24 A 1 ATOM 186 C CB . SER A 1 24 ? 12.461 0.604 -7.483 1.00 81.65 24 A 1 ATOM 187 O OG . SER A 1 24 ? 12.456 0.640 -8.888 1.00 71.69 24 A 1 ATOM 188 O OXT . SER A 1 24 ? 15.448 1.736 -6.974 1.00 73.52 24 A 1 #