# 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_spkb29883 # _entry.id spkb29883 # 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" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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" "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" # _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 HIS 3 1 n ILE 4 1 n TYR 5 1 n ARG 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n LEU 10 1 n LEU 11 1 n LEU 12 1 n SER 13 1 n ASN 14 1 n LEU 15 1 n TRP 16 1 n PHE 17 1 n SER 18 1 n THR 19 1 n ALA 20 # _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 @ 2025-07-12 17:02:45)" _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 93.59 _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 83.10 1 1 A ALA 2 2 93.92 1 2 A HIS 3 2 92.29 1 3 A ILE 4 2 94.66 1 4 A TYR 5 2 93.85 1 5 A ARG 6 2 89.31 1 6 A LEU 7 2 95.58 1 7 A LEU 8 2 95.53 1 8 A LEU 9 2 95.92 1 9 A LEU 10 2 96.06 1 10 A LEU 11 2 96.24 1 11 A LEU 12 2 96.51 1 12 A SER 13 2 97.48 1 13 A ASN 14 2 95.70 1 14 A LEU 15 2 96.67 1 15 A TRP 16 2 93.05 1 16 A PHE 17 2 94.19 1 17 A SER 18 2 94.55 1 18 A THR 19 2 91.94 1 19 A ALA 20 2 86.57 1 20 # _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 HIS . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n TYR . 5 A 5 A 6 1 n ARG . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n ASN . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n TRP . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n SER . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n ALA . 20 A 20 # _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 ? -13.491 -3.339 3.751 1.00 89.74 1 A 1 ATOM 2 C CA . MET A 1 1 ? -12.462 -3.304 4.810 1.00 91.16 1 A 1 ATOM 3 C C . MET A 1 1 ? -11.074 -3.650 4.276 1.00 91.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.098 -2.996 4.631 1.00 91.04 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.832 -4.268 5.933 1.00 85.79 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.593 -3.562 7.039 1.00 77.63 1 A 1 ATOM 7 S SD . MET A 1 1 ? -14.111 -4.690 8.323 1.00 73.40 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.373 -3.534 9.658 1.00 64.45 1 A 1 ATOM 9 N N . ALA A 1 2 ? -11.007 -4.663 3.438 1.00 90.75 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -9.721 -5.093 2.884 1.00 94.86 2 A 1 ATOM 11 C C . ALA A 1 2 ? -9.023 -3.980 2.105 1.00 96.40 2 A 1 ATOM 12 O O . ALA A 1 2 ? -7.800 -3.854 2.145 1.00 95.35 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -9.927 -6.316 2.004 1.00 92.22 2 A 1 ATOM 14 N N . HIS A 1 3 ? -9.815 -3.159 1.416 1.00 97.16 3 A 1 ATOM 15 C CA . HIS A 1 3 ? -9.256 -2.066 0.623 1.00 97.66 3 A 1 ATOM 16 C C . HIS A 1 3 ? -8.646 -0.979 1.509 1.00 98.06 3 A 1 ATOM 17 O O . HIS A 1 3 ? -7.698 -0.305 1.104 1.00 97.54 3 A 1 ATOM 18 C CB . HIS A 1 3 ? -10.333 -1.473 -0.280 1.00 96.75 3 A 1 ATOM 19 C CG . HIS A 1 3 ? -9.765 -0.932 -1.556 1.00 92.89 3 A 1 ATOM 20 N ND1 . HIS A 1 3 ? -8.912 0.139 -1.617 1.00 84.27 3 A 1 ATOM 21 C CD2 . HIS A 1 3 ? -9.946 -1.359 -2.833 1.00 84.91 3 A 1 ATOM 22 C CE1 . HIS A 1 3 ? -8.590 0.350 -2.884 1.00 86.62 3 A 1 ATOM 23 N NE2 . HIS A 1 3 ? -9.205 -0.540 -3.650 1.00 87.07 3 A 1 ATOM 24 N N . ILE A 1 4 ? -9.179 -0.830 2.711 1.00 97.15 4 A 1 ATOM 25 C CA . ILE A 1 4 ? -8.661 0.158 3.662 1.00 97.29 4 A 1 ATOM 26 C C . ILE A 1 4 ? -7.226 -0.188 4.045 1.00 97.57 4 A 1 ATOM 27 O O . ILE A 1 4 ? -6.356 0.681 4.095 1.00 97.15 4 A 1 ATOM 28 C CB . ILE A 1 4 ? -9.554 0.238 4.915 1.00 96.69 4 A 1 ATOM 29 C CG1 . ILE A 1 4 ? -11.015 0.545 4.539 1.00 93.25 4 A 1 ATOM 30 C CG2 . ILE A 1 4 ? -9.019 1.274 5.901 1.00 91.83 4 A 1 ATOM 31 C CD1 . ILE A 1 4 ? -11.217 1.909 3.889 1.00 86.35 4 A 1 ATOM 32 N N . TYR A 1 5 ? -6.993 -1.462 4.299 1.00 97.87 5 A 1 ATOM 33 C CA . TYR A 1 5 ? -5.651 -1.934 4.637 1.00 97.82 5 A 1 ATOM 34 C C . TYR A 1 5 ? -4.690 -1.702 3.474 1.00 97.96 5 A 1 ATOM 35 O O . TYR A 1 5 ? -3.547 -1.287 3.676 1.00 97.83 5 A 1 ATOM 36 C CB . TYR A 1 5 ? -5.693 -3.419 4.994 1.00 97.54 5 A 1 ATOM 37 C CG . TYR A 1 5 ? -5.905 -3.644 6.472 1.00 93.90 5 A 1 ATOM 38 C CD1 . TYR A 1 5 ? -4.855 -3.462 7.368 1.00 90.79 5 A 1 ATOM 39 C CD2 . TYR A 1 5 ? -7.147 -4.036 6.958 1.00 91.38 5 A 1 ATOM 40 C CE1 . TYR A 1 5 ? -5.042 -3.666 8.727 1.00 90.16 5 A 1 ATOM 41 C CE2 . TYR A 1 5 ? -7.343 -4.242 8.320 1.00 90.60 5 A 1 ATOM 42 C CZ . TYR A 1 5 ? -6.284 -4.056 9.197 1.00 90.86 5 A 1 ATOM 43 O OH . TYR A 1 5 ? -6.470 -4.261 10.541 1.00 89.46 5 A 1 ATOM 44 N N . ARG A 1 6 ? -5.163 -1.949 2.268 1.00 97.59 6 A 1 ATOM 45 C CA . ARG A 1 6 ? -4.349 -1.725 1.073 1.00 97.76 6 A 1 ATOM 46 C C . ARG A 1 6 ? -4.027 -0.246 0.903 1.00 97.96 6 A 1 ATOM 47 O O . ARG A 1 6 ? -2.906 0.097 0.537 1.00 97.50 6 A 1 ATOM 48 C CB . ARG A 1 6 ? -5.065 -2.247 -0.173 1.00 97.54 6 A 1 ATOM 49 C CG . ARG A 1 6 ? -4.643 -3.671 -0.498 1.00 91.17 6 A 1 ATOM 50 C CD . ARG A 1 6 ? -4.957 -4.011 -1.944 1.00 89.42 6 A 1 ATOM 51 N NE . ARG A 1 6 ? -4.376 -5.295 -2.328 1.00 84.90 6 A 1 ATOM 52 C CZ . ARG A 1 6 ? -4.423 -5.797 -3.554 1.00 80.32 6 A 1 ATOM 53 N NH1 . ARG A 1 6 ? -5.029 -5.149 -4.530 1.00 74.54 6 A 1 ATOM 54 N NH2 . ARG A 1 6 ? -3.860 -6.963 -3.810 1.00 73.68 6 A 1 ATOM 55 N N . LEU A 1 7 ? -4.991 0.599 1.181 1.00 97.86 7 A 1 ATOM 56 C CA . LEU A 1 7 ? -4.796 2.041 1.085 1.00 97.90 7 A 1 ATOM 57 C C . LEU A 1 7 ? -3.700 2.495 2.044 1.00 98.16 7 A 1 ATOM 58 O O . LEU A 1 7 ? -2.823 3.272 1.661 1.00 98.06 7 A 1 ATOM 59 C CB . LEU A 1 7 ? -6.114 2.752 1.393 1.00 97.80 7 A 1 ATOM 60 C CG . LEU A 1 7 ? -6.066 4.263 1.206 1.00 93.43 7 A 1 ATOM 61 C CD1 . LEU A 1 7 ? -6.083 4.620 -0.278 1.00 89.97 7 A 1 ATOM 62 C CD2 . LEU A 1 7 ? -7.231 4.918 1.905 1.00 91.43 7 A 1 ATOM 63 N N . LEU A 1 8 ? -3.753 1.998 3.258 1.00 98.06 8 A 1 ATOM 64 C CA . LEU A 1 8 ? -2.757 2.327 4.273 1.00 98.08 8 A 1 ATOM 65 C C . LEU A 1 8 ? -1.380 1.822 3.861 1.00 98.26 8 A 1 ATOM 66 O O . LEU A 1 8 ? -0.382 2.530 3.998 1.00 98.25 8 A 1 ATOM 67 C CB . LEU A 1 8 ? -3.171 1.718 5.611 1.00 97.96 8 A 1 ATOM 68 C CG . LEU A 1 8 ? -2.752 2.554 6.818 1.00 92.86 8 A 1 ATOM 69 C CD1 . LEU A 1 8 ? -3.728 3.708 7.033 1.00 89.54 8 A 1 ATOM 70 C CD2 . LEU A 1 8 ? -2.690 1.691 8.061 1.00 91.21 8 A 1 ATOM 71 N N . LEU A 1 9 ? -1.338 0.600 3.358 1.00 98.18 9 A 1 ATOM 72 C CA . LEU A 1 9 ? -0.094 -0.018 2.909 1.00 98.06 9 A 1 ATOM 73 C C . LEU A 1 9 ? 0.498 0.749 1.732 1.00 98.17 9 A 1 ATOM 74 O O . LEU A 1 9 ? 1.706 0.984 1.684 1.00 98.12 9 A 1 ATOM 75 C CB . LEU A 1 9 ? -0.350 -1.477 2.517 1.00 97.86 9 A 1 ATOM 76 C CG . LEU A 1 9 ? 0.838 -2.400 2.796 1.00 93.25 9 A 1 ATOM 77 C CD1 . LEU A 1 9 ? 0.799 -2.894 4.235 1.00 91.33 9 A 1 ATOM 78 C CD2 . LEU A 1 9 ? 0.816 -3.578 1.845 1.00 92.39 9 A 1 ATOM 79 N N . LEU A 1 10 ? -0.356 1.134 0.800 1.00 98.22 10 A 1 ATOM 80 C CA . LEU A 1 10 ? 0.076 1.890 -0.373 1.00 98.09 10 A 1 ATOM 81 C C . LEU A 1 10 ? 0.632 3.248 0.034 1.00 98.30 10 A 1 ATOM 82 O O . LEU A 1 10 ? 1.658 3.681 -0.496 1.00 98.20 10 A 1 ATOM 83 C CB . LEU A 1 10 ? -1.100 2.063 -1.342 1.00 97.97 10 A 1 ATOM 84 C CG . LEU A 1 10 ? -1.393 0.833 -2.203 1.00 93.49 10 A 1 ATOM 85 C CD1 . LEU A 1 10 ? -2.766 0.947 -2.839 1.00 91.50 10 A 1 ATOM 86 C CD2 . LEU A 1 10 ? -0.338 0.668 -3.293 1.00 92.74 10 A 1 ATOM 87 N N . LEU A 1 11 ? -0.026 3.894 0.968 1.00 98.23 11 A 1 ATOM 88 C CA . LEU A 1 11 ? 0.422 5.188 1.469 1.00 98.18 11 A 1 ATOM 89 C C . LEU A 1 11 ? 1.791 5.066 2.123 1.00 98.34 11 A 1 ATOM 90 O O . LEU A 1 11 ? 2.672 5.892 1.885 1.00 98.29 11 A 1 ATOM 91 C CB . LEU A 1 11 ? -0.594 5.741 2.475 1.00 98.17 11 A 1 ATOM 92 C CG . LEU A 1 11 ? -1.057 7.157 2.148 1.00 94.57 11 A 1 ATOM 93 C CD1 . LEU A 1 11 ? -2.266 7.125 1.221 1.00 91.27 11 A 1 ATOM 94 C CD2 . LEU A 1 11 ? -1.400 7.907 3.420 1.00 92.85 11 A 1 ATOM 95 N N . LEU A 1 12 ? 1.959 4.040 2.927 1.00 98.30 12 A 1 ATOM 96 C CA . LEU A 1 12 ? 3.223 3.785 3.609 1.00 98.18 12 A 1 ATOM 97 C C . LEU A 1 12 ? 4.331 3.500 2.603 1.00 98.20 12 A 1 ATOM 98 O O . LEU A 1 12 ? 5.441 4.017 2.736 1.00 97.93 12 A 1 ATOM 99 C CB . LEU A 1 12 ? 3.062 2.604 4.571 1.00 98.00 12 A 1 ATOM 100 C CG . LEU A 1 12 ? 4.134 2.546 5.663 1.00 95.82 12 A 1 ATOM 101 C CD1 . LEU A 1 12 ? 3.787 3.511 6.800 1.00 92.79 12 A 1 ATOM 102 C CD2 . LEU A 1 12 ? 4.256 1.139 6.207 1.00 92.89 12 A 1 ATOM 103 N N . SER A 1 13 ? 4.026 2.690 1.603 1.00 98.44 13 A 1 ATOM 104 C CA . SER A 1 13 ? 4.987 2.346 0.560 1.00 98.35 13 A 1 ATOM 105 C C . SER A 1 13 ? 5.387 3.587 -0.237 1.00 98.43 13 A 1 ATOM 106 O O . SER A 1 13 ? 6.569 3.800 -0.502 1.00 97.87 13 A 1 ATOM 107 C CB . SER A 1 13 ? 4.400 1.290 -0.374 1.00 97.87 13 A 1 ATOM 108 O OG . SER A 1 13 ? 4.142 0.090 0.318 1.00 93.93 13 A 1 ATOM 109 N N . ASN A 1 14 ? 4.410 4.399 -0.580 1.00 98.19 14 A 1 ATOM 110 C CA . ASN A 1 14 ? 4.665 5.632 -1.317 1.00 98.16 14 A 1 ATOM 111 C C . ASN A 1 14 ? 5.511 6.598 -0.494 1.00 98.28 14 A 1 ATOM 112 O O . ASN A 1 14 ? 6.406 7.253 -1.030 1.00 97.70 14 A 1 ATOM 113 C CB . ASN A 1 14 ? 3.337 6.282 -1.705 1.00 97.75 14 A 1 ATOM 114 C CG . ASN A 1 14 ? 2.689 5.593 -2.885 1.00 95.26 14 A 1 ATOM 115 O OD1 . ASN A 1 14 ? 3.350 5.188 -3.833 1.00 90.24 14 A 1 ATOM 116 N ND2 . ASN A 1 14 ? 1.384 5.451 -2.859 1.00 90.00 14 A 1 ATOM 117 N N . LEU A 1 15 ? 5.235 6.666 0.793 1.00 98.37 15 A 1 ATOM 118 C CA . LEU A 1 15 ? 5.993 7.514 1.703 1.00 98.23 15 A 1 ATOM 119 C C . LEU A 1 15 ? 7.444 7.053 1.768 1.00 98.27 15 A 1 ATOM 120 O O . LEU A 1 15 ? 8.362 7.871 1.735 1.00 97.87 15 A 1 ATOM 121 C CB . LEU A 1 15 ? 5.361 7.474 3.096 1.00 98.06 15 A 1 ATOM 122 C CG . LEU A 1 15 ? 5.812 8.621 3.995 1.00 96.31 15 A 1 ATOM 123 C CD1 . LEU A 1 15 ? 4.886 9.820 3.837 1.00 93.06 15 A 1 ATOM 124 C CD2 . LEU A 1 15 ? 5.844 8.178 5.441 1.00 93.16 15 A 1 ATOM 125 N N . TRP A 1 16 ? 7.643 5.740 1.839 1.00 98.17 16 A 1 ATOM 126 C CA . TRP A 1 16 ? 8.980 5.160 1.882 1.00 98.01 16 A 1 ATOM 127 C C . TRP A 1 16 ? 9.761 5.498 0.613 1.00 98.07 16 A 1 ATOM 128 O O . TRP A 1 16 ? 10.926 5.888 0.691 1.00 97.46 16 A 1 ATOM 129 C CB . TRP A 1 16 ? 8.880 3.646 2.058 1.00 97.41 16 A 1 ATOM 130 C CG . TRP A 1 16 ? 10.188 3.024 2.407 1.00 94.52 16 A 1 ATOM 131 C CD1 . TRP A 1 16 ? 10.679 2.842 3.661 1.00 90.14 16 A 1 ATOM 132 C CD2 . TRP A 1 16 ? 11.192 2.513 1.510 1.00 93.25 16 A 1 ATOM 133 N NE1 . TRP A 1 16 ? 11.920 2.250 3.599 1.00 89.58 16 A 1 ATOM 134 C CE2 . TRP A 1 16 ? 12.266 2.033 2.295 1.00 92.48 16 A 1 ATOM 135 C CE3 . TRP A 1 16 ? 11.288 2.413 0.112 1.00 89.55 16 A 1 ATOM 136 C CZ2 . TRP A 1 16 ? 13.409 1.468 1.717 1.00 90.04 16 A 1 ATOM 137 C CZ3 . TRP A 1 16 ? 12.429 1.848 -0.463 1.00 86.83 16 A 1 ATOM 138 C CH2 . TRP A 1 16 ? 13.475 1.382 0.339 1.00 87.13 16 A 1 ATOM 139 N N . PHE A 1 17 ? 9.110 5.370 -0.529 1.00 98.17 17 A 1 ATOM 140 C CA . PHE A 1 17 ? 9.745 5.696 -1.802 1.00 97.88 17 A 1 ATOM 141 C C . PHE A 1 17 ? 10.076 7.182 -1.904 1.00 98.01 17 A 1 ATOM 142 O O . PHE A 1 17 ? 11.093 7.548 -2.495 1.00 97.48 17 A 1 ATOM 143 C CB . PHE A 1 17 ? 8.836 5.284 -2.956 1.00 97.15 17 A 1 ATOM 144 C CG . PHE A 1 17 ? 8.939 3.821 -3.311 1.00 94.34 17 A 1 ATOM 145 C CD1 . PHE A 1 17 ? 10.117 3.308 -3.834 1.00 91.91 17 A 1 ATOM 146 C CD2 . PHE A 1 17 ? 7.856 2.972 -3.131 1.00 91.66 17 A 1 ATOM 147 C CE1 . PHE A 1 17 ? 10.220 1.965 -4.170 1.00 90.25 17 A 1 ATOM 148 C CE2 . PHE A 1 17 ? 7.954 1.627 -3.464 1.00 89.87 17 A 1 ATOM 149 C CZ . PHE A 1 17 ? 9.138 1.126 -3.982 1.00 89.34 17 A 1 ATOM 150 N N . SER A 1 18 ? 9.239 8.025 -1.329 1.00 97.46 18 A 1 ATOM 151 C CA . SER A 1 18 ? 9.449 9.472 -1.355 1.00 97.06 18 A 1 ATOM 152 C C . SER A 1 18 ? 10.532 9.918 -0.379 1.00 96.73 18 A 1 ATOM 153 O O . SER A 1 18 ? 11.172 10.947 -0.595 1.00 94.02 18 A 1 ATOM 154 C CB . SER A 1 18 ? 8.145 10.192 -1.040 1.00 95.81 18 A 1 ATOM 155 O OG . SER A 1 18 ? 7.203 9.978 -2.071 1.00 86.21 18 A 1 ATOM 156 N N . THR A 1 19 ? 10.717 9.152 0.689 1.00 95.94 19 A 1 ATOM 157 C CA . THR A 1 19 ? 11.709 9.488 1.713 1.00 95.17 19 A 1 ATOM 158 C C . THR A 1 19 ? 13.033 8.751 1.512 1.00 94.50 19 A 1 ATOM 159 O O . THR A 1 19 ? 13.946 8.894 2.329 1.00 91.48 19 A 1 ATOM 160 C CB . THR A 1 19 ? 11.160 9.197 3.121 1.00 93.27 19 A 1 ATOM 161 O OG1 . THR A 1 19 ? 10.673 7.875 3.194 1.00 87.69 19 A 1 ATOM 162 C CG2 . THR A 1 19 ? 10.060 10.159 3.499 1.00 85.50 19 A 1 ATOM 163 N N . ALA A 1 20 ? 13.139 8.005 0.446 1.00 93.75 20 A 1 ATOM 164 C CA . ALA A 1 20 ? 14.349 7.240 0.147 1.00 90.86 20 A 1 ATOM 165 C C . ALA A 1 20 ? 15.493 8.174 -0.259 1.00 87.31 20 A 1 ATOM 166 O O . ALA A 1 20 ? 16.563 8.129 0.370 1.00 83.62 20 A 1 ATOM 167 C CB . ALA A 1 20 ? 14.064 6.218 -0.947 1.00 86.77 20 A 1 ATOM 168 O OXT . ALA A 1 20 ? 15.318 8.949 -1.195 1.00 77.12 20 A 1 #