# 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_spkb42582 # _entry.id spkb42582 # 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" "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" "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 SER 2 1 n ARG 3 1 n TYR 4 1 n PHE 5 1 n SER 6 1 n PHE 7 1 n PHE 8 1 n PHE 9 1 n LEU 10 1 n ALA 11 1 n LEU 12 1 n PHE 13 1 n LEU 14 1 n HIS 15 1 n TYR 16 1 n ARG 17 1 n ILE 18 1 n ILE 19 1 n VAL 20 1 n ALA 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 20:55:37)" _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 92.48 _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 79.61 1 1 A SER 2 2 87.60 1 2 A ARG 3 2 83.61 1 3 A TYR 4 2 94.13 1 4 A PHE 5 2 92.39 1 5 A SER 6 2 95.92 1 6 A PHE 7 2 93.17 1 7 A PHE 8 2 94.94 1 8 A PHE 9 2 93.53 1 9 A LEU 10 2 95.01 1 10 A ALA 11 2 98.21 1 11 A LEU 12 2 95.64 1 12 A PHE 13 2 94.51 1 13 A LEU 14 2 95.99 1 14 A HIS 15 2 92.13 1 15 A TYR 16 2 93.98 1 16 A ARG 17 2 88.59 1 17 A ILE 18 2 96.44 1 18 A ILE 19 2 94.93 1 19 A VAL 20 2 94.73 1 20 A ALA 21 2 89.45 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 SER . 2 A 2 A 3 1 n ARG . 3 A 3 A 4 1 n TYR . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n HIS . 15 A 15 A 16 1 n TYR . 16 A 16 A 17 1 n ARG . 17 A 17 A 18 1 n ILE . 18 A 18 A 19 1 n ILE . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n ALA . 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 ? -6.559 1.280 15.857 1.00 87.09 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.589 2.032 15.049 1.00 87.98 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.717 1.678 13.565 1.00 88.20 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.753 1.253 12.928 1.00 85.36 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.165 1.738 15.526 1.00 81.78 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.948 2.122 16.982 1.00 74.51 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.177 3.873 17.260 1.00 70.62 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.895 3.956 19.017 1.00 61.33 1 A 1 ATOM 9 N N . SER A 1 2 ? -6.901 1.872 13.038 1.00 87.84 2 A 1 ATOM 10 C CA . SER A 1 2 ? -7.175 1.547 11.643 1.00 92.11 2 A 1 ATOM 11 C C . SER A 1 2 ? -6.493 2.513 10.677 1.00 93.54 2 A 1 ATOM 12 O O . SER A 1 2 ? -6.324 2.202 9.499 1.00 90.58 2 A 1 ATOM 13 C CB . SER A 1 2 ? -8.682 1.558 11.391 1.00 86.63 2 A 1 ATOM 14 O OG . SER A 1 2 ? -9.235 2.811 11.714 1.00 74.89 2 A 1 ATOM 15 N N . ARG A 1 3 ? -6.118 3.690 11.181 1.00 93.96 3 A 1 ATOM 16 C CA . ARG A 1 3 ? -5.464 4.696 10.344 1.00 95.10 3 A 1 ATOM 17 C C . ARG A 1 3 ? -4.155 4.156 9.781 1.00 96.16 3 A 1 ATOM 18 O O . ARG A 1 3 ? -3.907 4.231 8.577 1.00 95.10 3 A 1 ATOM 19 C CB . ARG A 1 3 ? -5.199 5.981 11.150 1.00 92.77 3 A 1 ATOM 20 C CG . ARG A 1 3 ? -6.475 6.666 11.619 1.00 84.15 3 A 1 ATOM 21 C CD . ARG A 1 3 ? -6.161 7.923 12.408 1.00 83.62 3 A 1 ATOM 22 N NE . ARG A 1 3 ? -7.386 8.589 12.884 1.00 75.99 3 A 1 ATOM 23 C CZ . ARG A 1 3 ? -7.397 9.686 13.631 1.00 71.85 3 A 1 ATOM 24 N NH1 . ARG A 1 3 ? -6.261 10.257 14.002 1.00 66.04 3 A 1 ATOM 25 N NH2 . ARG A 1 3 ? -8.544 10.218 14.015 1.00 64.93 3 A 1 ATOM 26 N N . TYR A 1 4 ? -3.326 3.600 10.649 1.00 96.80 4 A 1 ATOM 27 C CA . TYR A 1 4 ? -2.032 3.065 10.236 1.00 97.07 4 A 1 ATOM 28 C C . TYR A 1 4 ? -2.217 1.919 9.245 1.00 97.00 4 A 1 ATOM 29 O O . TYR A 1 4 ? -1.499 1.818 8.248 1.00 96.28 4 A 1 ATOM 30 C CB . TYR A 1 4 ? -1.240 2.589 11.457 1.00 96.55 4 A 1 ATOM 31 C CG . TYR A 1 4 ? -1.027 3.681 12.485 1.00 94.80 4 A 1 ATOM 32 C CD1 . TYR A 1 4 ? -0.070 4.664 12.284 1.00 92.50 4 A 1 ATOM 33 C CD2 . TYR A 1 4 ? -1.792 3.726 13.643 1.00 92.42 4 A 1 ATOM 34 C CE1 . TYR A 1 4 ? 0.126 5.672 13.220 1.00 91.45 4 A 1 ATOM 35 C CE2 . TYR A 1 4 ? -1.603 4.734 14.585 1.00 92.05 4 A 1 ATOM 36 C CZ . TYR A 1 4 ? -0.639 5.700 14.365 1.00 92.08 4 A 1 ATOM 37 O OH . TYR A 1 4 ? -0.452 6.692 15.296 1.00 90.51 4 A 1 ATOM 38 N N . PHE A 1 5 ? -3.194 1.068 9.512 1.00 97.31 5 A 1 ATOM 39 C CA . PHE A 1 5 ? -3.487 -0.054 8.631 1.00 97.04 5 A 1 ATOM 40 C C . PHE A 1 5 ? -3.946 0.439 7.263 1.00 97.27 5 A 1 ATOM 41 O O . PHE A 1 5 ? -3.580 -0.133 6.233 1.00 96.83 5 A 1 ATOM 42 C CB . PHE A 1 5 ? -4.558 -0.942 9.256 1.00 96.40 5 A 1 ATOM 43 C CG . PHE A 1 5 ? -4.881 -2.141 8.410 1.00 92.62 5 A 1 ATOM 44 C CD1 . PHE A 1 5 ? -4.048 -3.247 8.404 1.00 89.36 5 A 1 ATOM 45 C CD2 . PHE A 1 5 ? -6.012 -2.151 7.610 1.00 89.19 5 A 1 ATOM 46 C CE1 . PHE A 1 5 ? -4.341 -4.348 7.622 1.00 86.98 5 A 1 ATOM 47 C CE2 . PHE A 1 5 ? -6.308 -3.250 6.816 1.00 87.25 5 A 1 ATOM 48 C CZ . PHE A 1 5 ? -5.468 -4.350 6.827 1.00 86.05 5 A 1 ATOM 49 N N . SER A 1 6 ? -4.745 1.512 7.248 1.00 97.18 6 A 1 ATOM 50 C CA . SER A 1 6 ? -5.246 2.082 6.002 1.00 97.44 6 A 1 ATOM 51 C C . SER A 1 6 ? -4.105 2.618 5.142 1.00 97.67 6 A 1 ATOM 52 O O . SER A 1 6 ? -4.072 2.396 3.934 1.00 97.15 6 A 1 ATOM 53 C CB . SER A 1 6 ? -6.244 3.203 6.289 1.00 96.76 6 A 1 ATOM 54 O OG . SER A 1 6 ? -7.367 2.715 6.995 1.00 89.30 6 A 1 ATOM 55 N N . PHE A 1 7 ? -3.169 3.320 5.776 1.00 97.27 7 A 1 ATOM 56 C CA . PHE A 1 7 ? -2.027 3.862 5.049 1.00 97.40 7 A 1 ATOM 57 C C . PHE A 1 7 ? -1.148 2.737 4.512 1.00 97.64 7 A 1 ATOM 58 O O . PHE A 1 7 ? -0.686 2.787 3.370 1.00 97.18 7 A 1 ATOM 59 C CB . PHE A 1 7 ? -1.205 4.783 5.952 1.00 96.94 7 A 1 ATOM 60 C CG . PHE A 1 7 ? -1.890 6.095 6.251 1.00 93.52 7 A 1 ATOM 61 C CD1 . PHE A 1 7 ? -2.064 7.043 5.256 1.00 90.44 7 A 1 ATOM 62 C CD2 . PHE A 1 7 ? -2.350 6.379 7.526 1.00 90.03 7 A 1 ATOM 63 C CE1 . PHE A 1 7 ? -2.695 8.246 5.524 1.00 88.32 7 A 1 ATOM 64 C CE2 . PHE A 1 7 ? -2.984 7.585 7.799 1.00 88.51 7 A 1 ATOM 65 C CZ . PHE A 1 7 ? -3.153 8.522 6.796 1.00 87.62 7 A 1 ATOM 66 N N . PHE A 1 8 ? -0.921 1.728 5.332 1.00 97.44 8 A 1 ATOM 67 C CA . PHE A 1 8 ? -0.108 0.586 4.927 1.00 97.49 8 A 1 ATOM 68 C C . PHE A 1 8 ? -0.770 -0.153 3.769 1.00 97.70 8 A 1 ATOM 69 O O . PHE A 1 8 ? -0.109 -0.521 2.795 1.00 97.51 8 A 1 ATOM 70 C CB . PHE A 1 8 ? 0.102 -0.360 6.109 1.00 97.25 8 A 1 ATOM 71 C CG . PHE A 1 8 ? 0.980 -1.536 5.766 1.00 95.30 8 A 1 ATOM 72 C CD1 . PHE A 1 8 ? 2.359 -1.395 5.714 1.00 92.69 8 A 1 ATOM 73 C CD2 . PHE A 1 8 ? 0.423 -2.770 5.484 1.00 93.16 8 A 1 ATOM 74 C CE1 . PHE A 1 8 ? 3.170 -2.467 5.388 1.00 91.74 8 A 1 ATOM 75 C CE2 . PHE A 1 8 ? 1.232 -3.852 5.151 1.00 92.07 8 A 1 ATOM 76 C CZ . PHE A 1 8 ? 2.605 -3.696 5.106 1.00 91.96 8 A 1 ATOM 77 N N . PHE A 1 9 ? -2.072 -0.366 3.881 1.00 97.52 9 A 1 ATOM 78 C CA . PHE A 1 9 ? -2.829 -1.052 2.839 1.00 97.40 9 A 1 ATOM 79 C C . PHE A 1 9 ? -2.801 -0.261 1.538 1.00 97.56 9 A 1 ATOM 80 O O . PHE A 1 9 ? -2.638 -0.834 0.457 1.00 97.28 9 A 1 ATOM 81 C CB . PHE A 1 9 ? -4.272 -1.262 3.294 1.00 96.96 9 A 1 ATOM 82 C CG . PHE A 1 9 ? -5.112 -1.961 2.262 1.00 93.11 9 A 1 ATOM 83 C CD1 . PHE A 1 9 ? -5.012 -3.329 2.074 1.00 90.17 9 A 1 ATOM 84 C CD2 . PHE A 1 9 ? -5.989 -1.239 1.466 1.00 90.81 9 A 1 ATOM 85 C CE1 . PHE A 1 9 ? -5.778 -3.972 1.117 1.00 89.19 9 A 1 ATOM 86 C CE2 . PHE A 1 9 ? -6.755 -1.879 0.499 1.00 89.53 9 A 1 ATOM 87 C CZ . PHE A 1 9 ? -6.649 -3.248 0.329 1.00 89.26 9 A 1 ATOM 88 N N . LEU A 1 10 ? -2.957 1.057 1.641 1.00 97.89 10 A 1 ATOM 89 C CA . LEU A 1 10 ? -2.929 1.926 0.468 1.00 97.68 10 A 1 ATOM 90 C C . LEU A 1 10 ? -1.575 1.856 -0.221 1.00 97.90 10 A 1 ATOM 91 O O . LEU A 1 10 ? -1.497 1.778 -1.449 1.00 97.70 10 A 1 ATOM 92 C CB . LEU A 1 10 ? -3.229 3.369 0.873 1.00 97.39 10 A 1 ATOM 93 C CG . LEU A 1 10 ? -3.301 4.351 -0.296 1.00 92.20 10 A 1 ATOM 94 C CD1 . LEU A 1 10 ? -4.439 3.982 -1.237 1.00 89.11 10 A 1 ATOM 95 C CD2 . LEU A 1 10 ? -3.473 5.771 0.212 1.00 90.22 10 A 1 ATOM 96 N N . ALA A 1 11 ? -0.512 1.894 0.566 1.00 98.25 11 A 1 ATOM 97 C CA . ALA A 1 11 ? 0.842 1.822 0.022 1.00 98.34 11 A 1 ATOM 98 C C . ALA A 1 11 ? 1.072 0.488 -0.676 1.00 98.40 11 A 1 ATOM 99 O O . ALA A 1 11 ? 1.655 0.438 -1.760 1.00 97.93 11 A 1 ATOM 100 C CB . ALA A 1 11 ? 1.864 2.013 1.139 1.00 98.14 11 A 1 ATOM 101 N N . LEU A 1 12 ? 0.606 -0.589 -0.064 1.00 98.22 12 A 1 ATOM 102 C CA . LEU A 1 12 ? 0.748 -1.922 -0.636 1.00 98.14 12 A 1 ATOM 103 C C . LEU A 1 12 ? -0.053 -2.039 -1.927 1.00 98.19 12 A 1 ATOM 104 O O . LEU A 1 12 ? 0.410 -2.623 -2.909 1.00 97.74 12 A 1 ATOM 105 C CB . LEU A 1 12 ? 0.282 -2.974 0.371 1.00 97.93 12 A 1 ATOM 106 C CG . LEU A 1 12 ? 0.498 -4.414 -0.079 1.00 94.09 12 A 1 ATOM 107 C CD1 . LEU A 1 12 ? 1.988 -4.705 -0.232 1.00 89.99 12 A 1 ATOM 108 C CD2 . LEU A 1 12 ? -0.132 -5.376 0.911 1.00 90.82 12 A 1 ATOM 109 N N . PHE A 1 13 ? -1.251 -1.479 -1.934 1.00 97.91 13 A 1 ATOM 110 C CA . PHE A 1 13 ? -2.116 -1.499 -3.109 1.00 97.73 13 A 1 ATOM 111 C C . PHE A 1 13 ? -1.466 -0.760 -4.271 1.00 97.87 13 A 1 ATOM 112 O O . PHE A 1 13 ? -1.471 -1.243 -5.408 1.00 97.26 13 A 1 ATOM 113 C CB . PHE A 1 13 ? -3.464 -0.865 -2.773 1.00 97.35 13 A 1 ATOM 114 C CG . PHE A 1 13 ? -4.423 -0.867 -3.938 1.00 94.83 13 A 1 ATOM 115 C CD1 . PHE A 1 13 ? -5.108 -2.016 -4.284 1.00 91.61 13 A 1 ATOM 116 C CD2 . PHE A 1 13 ? -4.618 0.284 -4.684 1.00 92.45 13 A 1 ATOM 117 C CE1 . PHE A 1 13 ? -5.984 -2.022 -5.357 1.00 90.37 13 A 1 ATOM 118 C CE2 . PHE A 1 13 ? -5.492 0.281 -5.766 1.00 91.42 13 A 1 ATOM 119 C CZ . PHE A 1 13 ? -6.176 -0.874 -6.098 1.00 90.84 13 A 1 ATOM 120 N N . LEU A 1 14 ? -0.913 0.412 -3.985 1.00 98.11 14 A 1 ATOM 121 C CA . LEU A 1 14 ? -0.244 1.205 -5.011 1.00 98.04 14 A 1 ATOM 122 C C . LEU A 1 14 ? 0.972 0.466 -5.546 1.00 98.15 14 A 1 ATOM 123 O O . LEU A 1 14 ? 1.228 0.472 -6.751 1.00 97.74 14 A 1 ATOM 124 C CB . LEU A 1 14 ? 0.183 2.559 -4.434 1.00 97.86 14 A 1 ATOM 125 C CG . LEU A 1 14 ? -0.979 3.490 -4.095 1.00 95.05 14 A 1 ATOM 126 C CD1 . LEU A 1 14 ? -0.474 4.730 -3.368 1.00 91.31 14 A 1 ATOM 127 C CD2 . LEU A 1 14 ? -1.726 3.892 -5.359 1.00 91.68 14 A 1 ATOM 128 N N . HIS A 1 15 ? 1.718 -0.169 -4.656 1.00 97.80 15 A 1 ATOM 129 C CA . HIS A 1 15 ? 2.900 -0.929 -5.049 1.00 97.79 15 A 1 ATOM 130 C C . HIS A 1 15 ? 2.515 -2.057 -6.003 1.00 97.91 15 A 1 ATOM 131 O O . HIS A 1 15 ? 3.156 -2.255 -7.036 1.00 97.10 15 A 1 ATOM 132 C CB . HIS A 1 15 ? 3.595 -1.504 -3.820 1.00 97.13 15 A 1 ATOM 133 C CG . HIS A 1 15 ? 4.816 -2.298 -4.157 1.00 93.08 15 A 1 ATOM 134 N ND1 . HIS A 1 15 ? 4.835 -3.675 -4.194 1.00 81.96 15 A 1 ATOM 135 C CD2 . HIS A 1 15 ? 6.065 -1.902 -4.487 1.00 85.52 15 A 1 ATOM 136 C CE1 . HIS A 1 15 ? 6.056 -4.076 -4.535 1.00 85.30 15 A 1 ATOM 137 N NE2 . HIS A 1 15 ? 6.819 -3.027 -4.715 1.00 87.73 15 A 1 ATOM 138 N N . TYR A 1 16 ? 1.469 -2.797 -5.651 1.00 97.89 16 A 1 ATOM 139 C CA . TYR A 1 16 ? 1.001 -3.898 -6.482 1.00 97.76 16 A 1 ATOM 140 C C . TYR A 1 16 ? 0.515 -3.392 -7.838 1.00 97.86 16 A 1 ATOM 141 O O . TYR A 1 16 ? 0.759 -4.017 -8.871 1.00 96.99 16 A 1 ATOM 142 C CB . TYR A 1 16 ? -0.123 -4.649 -5.771 1.00 97.27 16 A 1 ATOM 143 C CG . TYR A 1 16 ? -0.549 -5.889 -6.517 1.00 94.45 16 A 1 ATOM 144 C CD1 . TYR A 1 16 ? 0.192 -7.058 -6.429 1.00 91.72 16 A 1 ATOM 145 C CD2 . TYR A 1 16 ? -1.684 -5.883 -7.315 1.00 91.94 16 A 1 ATOM 146 C CE1 . TYR A 1 16 ? -0.192 -8.194 -7.118 1.00 90.13 16 A 1 ATOM 147 C CE2 . TYR A 1 16 ? -2.073 -7.017 -8.011 1.00 91.13 16 A 1 ATOM 148 C CZ . TYR A 1 16 ? -1.324 -8.170 -7.906 1.00 90.96 16 A 1 ATOM 149 O OH . TYR A 1 16 ? -1.705 -9.297 -8.595 1.00 89.62 16 A 1 ATOM 150 N N . ARG A 1 17 ? -0.173 -2.258 -7.819 1.00 97.90 17 A 1 ATOM 151 C CA . ARG A 1 17 ? -0.701 -1.675 -9.049 1.00 97.77 17 A 1 ATOM 152 C C . ARG A 1 17 ? 0.417 -1.216 -9.977 1.00 97.85 17 A 1 ATOM 153 O O . ARG A 1 17 ? 0.337 -1.400 -11.192 1.00 96.17 17 A 1 ATOM 154 C CB . ARG A 1 17 ? -1.620 -0.493 -8.720 1.00 97.07 17 A 1 ATOM 155 C CG . ARG A 1 17 ? -2.251 0.120 -9.961 1.00 90.17 17 A 1 ATOM 156 C CD . ARG A 1 17 ? -3.169 1.277 -9.607 1.00 87.67 17 A 1 ATOM 157 N NE . ARG A 1 17 ? -3.739 1.889 -10.814 1.00 83.49 17 A 1 ATOM 158 C CZ . ARG A 1 17 ? -4.554 2.937 -10.808 1.00 78.45 17 A 1 ATOM 159 N NH1 . ARG A 1 17 ? -4.908 3.505 -9.667 1.00 74.02 17 A 1 ATOM 160 N NH2 . ARG A 1 17 ? -5.015 3.420 -11.946 1.00 73.97 17 A 1 ATOM 161 N N . ILE A 1 18 ? 1.448 -0.610 -9.404 1.00 98.27 18 A 1 ATOM 162 C CA . ILE A 1 18 ? 2.567 -0.101 -10.192 1.00 98.12 18 A 1 ATOM 163 C C . ILE A 1 18 ? 3.382 -1.242 -10.794 1.00 98.12 18 A 1 ATOM 164 O O . ILE A 1 18 ? 3.783 -1.184 -11.958 1.00 97.34 18 A 1 ATOM 165 C CB . ILE A 1 18 ? 3.478 0.798 -9.333 1.00 97.72 18 A 1 ATOM 166 C CG1 . ILE A 1 18 ? 2.722 2.060 -8.907 1.00 95.48 18 A 1 ATOM 167 C CG2 . ILE A 1 18 ? 4.737 1.179 -10.107 1.00 95.06 18 A 1 ATOM 168 C CD1 . ILE A 1 18 ? 3.442 2.861 -7.840 1.00 91.39 18 A 1 ATOM 169 N N . ILE A 1 19 ? 3.633 -2.266 -9.987 1.00 98.09 19 A 1 ATOM 170 C CA . ILE A 1 19 ? 4.458 -3.386 -10.433 1.00 97.73 19 A 1 ATOM 171 C C . ILE A 1 19 ? 3.688 -4.348 -11.330 1.00 97.60 19 A 1 ATOM 172 O O . ILE A 1 19 ? 4.176 -4.749 -12.392 1.00 96.52 19 A 1 ATOM 173 C CB . ILE A 1 19 ? 5.037 -4.146 -9.227 1.00 97.11 19 A 1 ATOM 174 C CG1 . ILE A 1 19 ? 5.886 -3.211 -8.351 1.00 92.99 19 A 1 ATOM 175 C CG2 . ILE A 1 19 ? 5.861 -5.335 -9.692 1.00 91.74 19 A 1 ATOM 176 C CD1 . ILE A 1 19 ? 7.069 -2.612 -9.085 1.00 87.69 19 A 1 ATOM 177 N N . VAL A 1 20 ? 2.496 -4.731 -10.902 1.00 97.70 20 A 1 ATOM 178 C CA . VAL A 1 20 ? 1.705 -5.717 -11.635 1.00 97.43 20 A 1 ATOM 179 C C . VAL A 1 20 ? 0.607 -5.091 -12.488 1.00 97.32 20 A 1 ATOM 180 O O . VAL A 1 20 ? 0.637 -5.187 -13.720 1.00 95.76 20 A 1 ATOM 181 C CB . VAL A 1 20 ? 1.082 -6.737 -10.669 1.00 96.14 20 A 1 ATOM 182 C CG1 . VAL A 1 20 ? 0.307 -7.787 -11.453 1.00 89.01 20 A 1 ATOM 183 C CG2 . VAL A 1 20 ? 2.149 -7.383 -9.816 1.00 89.74 20 A 1 ATOM 184 N N . ALA A 1 21 ? -0.363 -4.445 -11.820 1.00 95.40 21 A 1 ATOM 185 C CA . ALA A 1 21 ? -1.517 -3.865 -12.508 1.00 94.29 21 A 1 ATOM 186 C C . ALA A 1 21 ? -1.395 -2.343 -12.613 1.00 91.42 21 A 1 ATOM 187 O O . ALA A 1 21 ? -2.328 -1.623 -12.222 1.00 86.93 21 A 1 ATOM 188 C CB . ALA A 1 21 ? -2.802 -4.241 -11.786 1.00 90.76 21 A 1 ATOM 189 O OXT . ALA A 1 21 ? -0.377 -1.857 -13.126 1.00 77.89 21 A 1 #