# 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_spkb44636 # _entry.id spkb44636 # 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" "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" "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" "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 ARG 2 1 n GLN 3 1 n LEU 4 1 n SER 5 1 n THR 6 1 n THR 7 1 n ALA 8 1 n LEU 9 1 n VAL 10 1 n LEU 11 1 n PHE 12 1 n LEU 13 1 n PHE 14 1 n PHE 15 1 n TYR 16 1 n CYS 17 1 n SER 18 1 n ILE 19 1 n SER 20 1 n THR 21 1 n ALA 22 1 n TRP 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 @ 2025-07-04 22:21:39)" _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 90.06 _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 82.52 1 1 A ARG 2 2 77.41 1 2 A GLN 3 2 78.80 1 3 A LEU 4 2 85.08 1 4 A SER 5 2 89.88 1 5 A THR 6 2 91.01 1 6 A THR 7 2 91.79 1 7 A ALA 8 2 95.82 1 8 A LEU 9 2 92.04 1 9 A VAL 10 2 95.41 1 10 A LEU 11 2 91.89 1 11 A PHE 12 2 92.67 1 12 A LEU 13 2 94.51 1 13 A PHE 14 2 93.82 1 14 A PHE 15 2 92.91 1 15 A TYR 16 2 94.16 1 16 A CYS 17 2 96.62 1 17 A SER 18 2 95.36 1 18 A ILE 19 2 94.50 1 19 A SER 20 2 93.69 1 20 A THR 21 2 92.68 1 21 A ALA 22 2 94.90 1 22 A TRP 23 2 84.31 1 23 A SER 24 2 82.79 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 ARG . 2 A 2 A 3 1 n GLN . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n TYR . 16 A 16 A 17 1 n CYS . 17 A 17 A 18 1 n SER . 18 A 18 A 19 1 n ILE . 19 A 19 A 20 1 n SER . 20 A 20 A 21 1 n THR . 21 A 21 A 22 1 n ALA . 22 A 22 A 23 1 n TRP . 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 ? -18.273 3.102 -4.039 1.00 88.87 1 A 1 ATOM 2 C CA . MET A 1 1 ? -17.622 1.927 -3.426 1.00 90.38 1 A 1 ATOM 3 C C . MET A 1 1 ? -16.113 1.994 -3.631 1.00 90.90 1 A 1 ATOM 4 O O . MET A 1 1 ? -15.634 1.810 -4.743 1.00 86.70 1 A 1 ATOM 5 C CB . MET A 1 1 ? -18.152 0.648 -4.072 1.00 86.01 1 A 1 ATOM 6 C CG . MET A 1 1 ? -19.551 0.324 -3.587 1.00 80.64 1 A 1 ATOM 7 S SD . MET A 1 1 ? -20.255 -1.057 -4.489 1.00 73.54 1 A 1 ATOM 8 C CE . MET A 1 1 ? -21.696 -1.384 -3.492 1.00 63.12 1 A 1 ATOM 9 N N . ARG A 1 2 ? -15.387 2.271 -2.572 1.00 90.15 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -13.927 2.383 -2.626 1.00 91.53 2 A 1 ATOM 11 C C . ARG A 1 2 ? -13.273 1.457 -1.602 1.00 91.87 2 A 1 ATOM 12 O O . ARG A 1 2 ? -12.366 1.865 -0.880 1.00 87.88 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -13.512 3.815 -2.352 1.00 87.97 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -14.328 4.825 -3.131 1.00 76.09 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -13.609 5.185 -4.425 1.00 75.40 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -14.386 6.193 -5.141 1.00 68.09 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -14.313 6.395 -6.438 1.00 64.51 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -13.484 5.699 -7.193 1.00 60.76 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -15.071 7.304 -6.987 1.00 57.21 2 A 1 ATOM 20 N N . GLN A 1 3 ? -13.745 0.256 -1.534 1.00 89.69 3 A 1 ATOM 21 C CA . GLN A 1 3 ? -13.256 -0.696 -0.539 1.00 91.29 3 A 1 ATOM 22 C C . GLN A 1 3 ? -12.892 -2.031 -1.173 1.00 91.85 3 A 1 ATOM 23 O O . GLN A 1 3 ? -12.562 -2.995 -0.482 1.00 87.50 3 A 1 ATOM 24 C CB . GLN A 1 3 ? -14.328 -0.885 0.529 1.00 86.40 3 A 1 ATOM 25 C CG . GLN A 1 3 ? -14.096 -2.102 1.405 1.00 72.02 3 A 1 ATOM 26 C CD . GLN A 1 3 ? -15.328 -2.953 1.528 1.00 67.68 3 A 1 ATOM 27 O OE1 . GLN A 1 3 ? -16.229 -2.889 0.715 1.00 63.91 3 A 1 ATOM 28 N NE2 . GLN A 1 3 ? -15.387 -3.765 2.566 1.00 58.89 3 A 1 ATOM 29 N N . LEU A 1 4 ? -12.964 -2.084 -2.487 1.00 90.91 4 A 1 ATOM 30 C CA . LEU A 1 4 ? -12.680 -3.328 -3.195 1.00 91.67 4 A 1 ATOM 31 C C . LEU A 1 4 ? -11.418 -3.207 -4.031 1.00 93.29 4 A 1 ATOM 32 O O . LEU A 1 4 ? -10.547 -4.073 -3.985 1.00 91.80 4 A 1 ATOM 33 C CB . LEU A 1 4 ? -13.878 -3.702 -4.074 1.00 89.82 4 A 1 ATOM 34 C CG . LEU A 1 4 ? -14.185 -5.197 -4.064 1.00 78.17 4 A 1 ATOM 35 C CD1 . LEU A 1 4 ? -15.668 -5.428 -3.814 1.00 72.39 4 A 1 ATOM 36 C CD2 . LEU A 1 4 ? -13.763 -5.836 -5.372 1.00 72.59 4 A 1 ATOM 37 N N . SER A 1 5 ? -11.333 -2.130 -4.782 1.00 92.45 5 A 1 ATOM 38 C CA . SER A 1 5 ? -10.180 -1.916 -5.646 1.00 93.37 5 A 1 ATOM 39 C C . SER A 1 5 ? -9.293 -0.799 -5.121 1.00 94.48 5 A 1 ATOM 40 O O . SER A 1 5 ? -8.084 -0.967 -4.988 1.00 93.65 5 A 1 ATOM 41 C CB . SER A 1 5 ? -10.645 -1.596 -7.065 1.00 90.23 5 A 1 ATOM 42 O OG . SER A 1 5 ? -11.394 -2.659 -7.602 1.00 75.12 5 A 1 ATOM 43 N N . THR A 1 6 ? -9.887 0.333 -4.825 1.00 93.39 6 A 1 ATOM 44 C CA . THR A 1 6 ? -9.132 1.489 -4.341 1.00 94.64 6 A 1 ATOM 45 C C . THR A 1 6 ? -8.476 1.195 -3.000 1.00 95.91 6 A 1 ATOM 46 O O . THR A 1 6 ? -7.296 1.477 -2.809 1.00 95.46 6 A 1 ATOM 47 C CB . THR A 1 6 ? -10.048 2.703 -4.215 1.00 93.56 6 A 1 ATOM 48 O OG1 . THR A 1 6 ? -10.783 2.870 -5.420 1.00 83.62 6 A 1 ATOM 49 C CG2 . THR A 1 6 ? -9.238 3.960 -3.961 1.00 80.51 6 A 1 ATOM 50 N N . THR A 1 7 ? -9.228 0.636 -2.079 1.00 94.66 7 A 1 ATOM 51 C CA . THR A 1 7 ? -8.698 0.321 -0.752 1.00 94.93 7 A 1 ATOM 52 C C . THR A 1 7 ? -7.555 -0.677 -0.860 1.00 95.89 7 A 1 ATOM 53 O O . THR A 1 7 ? -6.518 -0.515 -0.217 1.00 95.57 7 A 1 ATOM 54 C CB . THR A 1 7 ? -9.805 -0.251 0.132 1.00 94.38 7 A 1 ATOM 55 O OG1 . THR A 1 7 ? -10.846 0.707 0.253 1.00 85.44 7 A 1 ATOM 56 C CG2 . THR A 1 7 ? -9.287 -0.571 1.520 1.00 81.67 7 A 1 ATOM 57 N N . ALA A 1 8 ? -7.746 -1.691 -1.660 1.00 95.87 8 A 1 ATOM 58 C CA . ALA A 1 8 ? -6.713 -2.703 -1.851 1.00 95.76 8 A 1 ATOM 59 C C . ALA A 1 8 ? -5.461 -2.085 -2.467 1.00 96.59 8 A 1 ATOM 60 O O . ALA A 1 8 ? -4.344 -2.402 -2.066 1.00 95.81 8 A 1 ATOM 61 C CB . ALA A 1 8 ? -7.250 -3.817 -2.743 1.00 95.05 8 A 1 ATOM 62 N N . LEU A 1 9 ? -5.658 -1.206 -3.417 1.00 94.54 9 A 1 ATOM 63 C CA . LEU A 1 9 ? -4.547 -0.530 -4.078 1.00 94.75 9 A 1 ATOM 64 C C . LEU A 1 9 ? -3.789 0.350 -3.098 1.00 95.94 9 A 1 ATOM 65 O O . LEU A 1 9 ? -2.556 0.337 -3.067 1.00 96.04 9 A 1 ATOM 66 C CB . LEU A 1 9 ? -5.073 0.312 -5.240 1.00 94.92 9 A 1 ATOM 67 C CG . LEU A 1 9 ? -3.971 0.806 -6.166 1.00 90.10 9 A 1 ATOM 68 C CD1 . LEU A 1 9 ? -4.129 0.226 -7.560 1.00 83.99 9 A 1 ATOM 69 C CD2 . LEU A 1 9 ? -3.976 2.323 -6.231 1.00 86.04 9 A 1 ATOM 70 N N . VAL A 1 10 ? -4.516 1.105 -2.307 1.00 96.28 10 A 1 ATOM 71 C CA . VAL A 1 10 ? -3.904 1.993 -1.318 1.00 96.41 10 A 1 ATOM 72 C C . VAL A 1 10 ? -3.124 1.178 -0.294 1.00 97.03 10 A 1 ATOM 73 O O . VAL A 1 10 ? -1.996 1.522 0.061 1.00 96.99 10 A 1 ATOM 74 C CB . VAL A 1 10 ? -4.975 2.843 -0.620 1.00 95.93 10 A 1 ATOM 75 C CG1 . VAL A 1 10 ? -4.371 3.643 0.521 1.00 92.90 10 A 1 ATOM 76 C CG2 . VAL A 1 10 ? -5.626 3.790 -1.616 1.00 92.30 10 A 1 ATOM 77 N N . LEU A 1 11 ? -3.728 0.112 0.174 1.00 95.86 11 A 1 ATOM 78 C CA . LEU A 1 11 ? -3.079 -0.761 1.148 1.00 95.72 11 A 1 ATOM 79 C C . LEU A 1 11 ? -1.819 -1.374 0.552 1.00 96.34 11 A 1 ATOM 80 O O . LEU A 1 11 ? -0.777 -1.437 1.203 1.00 96.43 11 A 1 ATOM 81 C CB . LEU A 1 11 ? -4.041 -1.867 1.576 1.00 95.55 11 A 1 ATOM 82 C CG . LEU A 1 11 ? -3.707 -2.443 2.945 1.00 86.97 11 A 1 ATOM 83 C CD1 . LEU A 1 11 ? -4.461 -1.685 4.032 1.00 83.26 11 A 1 ATOM 84 C CD2 . LEU A 1 11 ? -4.061 -3.915 3.001 1.00 84.96 11 A 1 ATOM 85 N N . PHE A 1 12 ? -1.925 -1.820 -0.672 1.00 96.45 12 A 1 ATOM 86 C CA . PHE A 1 12 ? -0.794 -2.420 -1.374 1.00 96.40 12 A 1 ATOM 87 C C . PHE A 1 12 ? 0.334 -1.413 -1.531 1.00 96.96 12 A 1 ATOM 88 O O . PHE A 1 12 ? 1.499 -1.734 -1.295 1.00 96.66 12 A 1 ATOM 89 C CB . PHE A 1 12 ? -1.256 -2.901 -2.744 1.00 96.05 12 A 1 ATOM 90 C CG . PHE A 1 12 ? -0.464 -4.086 -3.232 1.00 93.47 12 A 1 ATOM 91 C CD1 . PHE A 1 12 ? 0.740 -3.909 -3.897 1.00 89.03 12 A 1 ATOM 92 C CD2 . PHE A 1 12 ? -0.940 -5.375 -3.017 1.00 89.79 12 A 1 ATOM 93 C CE1 . PHE A 1 12 ? 1.470 -5.004 -4.340 1.00 87.66 12 A 1 ATOM 94 C CE2 . PHE A 1 12 ? -0.211 -6.470 -3.462 1.00 88.00 12 A 1 ATOM 95 C CZ . PHE A 1 12 ? 0.992 -6.283 -4.119 1.00 88.90 12 A 1 ATOM 96 N N . LEU A 1 13 ? -0.015 -0.205 -1.927 1.00 97.22 13 A 1 ATOM 97 C CA . LEU A 1 13 ? 0.975 0.855 -2.102 1.00 97.16 13 A 1 ATOM 98 C C . LEU A 1 13 ? 1.640 1.198 -0.776 1.00 97.48 13 A 1 ATOM 99 O O . LEU A 1 13 ? 2.860 1.341 -0.700 1.00 97.39 13 A 1 ATOM 100 C CB . LEU A 1 13 ? 0.297 2.095 -2.684 1.00 97.08 13 A 1 ATOM 101 C CG . LEU A 1 13 ? 1.283 3.051 -3.350 1.00 92.01 13 A 1 ATOM 102 C CD1 . LEU A 1 13 ? 1.497 2.660 -4.808 1.00 87.86 13 A 1 ATOM 103 C CD2 . LEU A 1 13 ? 0.778 4.477 -3.270 1.00 89.86 13 A 1 ATOM 104 N N . PHE A 1 14 ? 0.841 1.335 0.260 1.00 97.53 14 A 1 ATOM 105 C CA . PHE A 1 14 ? 1.341 1.665 1.590 1.00 97.21 14 A 1 ATOM 106 C C . PHE A 1 14 ? 2.280 0.578 2.093 1.00 97.36 14 A 1 ATOM 107 O O . PHE A 1 14 ? 3.375 0.858 2.582 1.00 96.92 14 A 1 ATOM 108 C CB . PHE A 1 14 ? 0.161 1.829 2.541 1.00 96.82 14 A 1 ATOM 109 C CG . PHE A 1 14 ? 0.489 2.724 3.708 1.00 93.97 14 A 1 ATOM 110 C CD1 . PHE A 1 14 ? 0.470 4.107 3.566 1.00 90.18 14 A 1 ATOM 111 C CD2 . PHE A 1 14 ? 0.814 2.172 4.938 1.00 91.33 14 A 1 ATOM 112 C CE1 . PHE A 1 14 ? 0.776 4.929 4.639 1.00 89.68 14 A 1 ATOM 113 C CE2 . PHE A 1 14 ? 1.124 2.996 6.014 1.00 90.25 14 A 1 ATOM 114 C CZ . PHE A 1 14 ? 1.106 4.373 5.864 1.00 90.77 14 A 1 ATOM 115 N N . PHE A 1 15 ? 1.844 -0.657 1.972 1.00 97.28 15 A 1 ATOM 116 C CA . PHE A 1 15 ? 2.653 -1.785 2.416 1.00 96.93 15 A 1 ATOM 117 C C . PHE A 1 15 ? 3.912 -1.905 1.572 1.00 97.14 15 A 1 ATOM 118 O O . PHE A 1 15 ? 4.993 -2.185 2.090 1.00 96.63 15 A 1 ATOM 119 C CB . PHE A 1 15 ? 1.833 -3.067 2.327 1.00 96.51 15 A 1 ATOM 120 C CG . PHE A 1 15 ? 1.930 -3.895 3.580 1.00 92.99 15 A 1 ATOM 121 C CD1 . PHE A 1 15 ? 1.377 -3.442 4.766 1.00 88.88 15 A 1 ATOM 122 C CD2 . PHE A 1 15 ? 2.580 -5.124 3.557 1.00 90.06 15 A 1 ATOM 123 C CE1 . PHE A 1 15 ? 1.473 -4.204 5.921 1.00 88.09 15 A 1 ATOM 124 C CE2 . PHE A 1 15 ? 2.675 -5.887 4.709 1.00 88.64 15 A 1 ATOM 125 C CZ . PHE A 1 15 ? 2.121 -5.427 5.892 1.00 88.85 15 A 1 ATOM 126 N N . TYR A 1 16 ? 3.775 -1.688 0.286 1.00 97.30 16 A 1 ATOM 127 C CA . TYR A 1 16 ? 4.910 -1.742 -0.635 1.00 97.15 16 A 1 ATOM 128 C C . TYR A 1 16 ? 5.965 -0.716 -0.239 1.00 97.26 16 A 1 ATOM 129 O O . TYR A 1 16 ? 7.159 -1.015 -0.211 1.00 96.83 16 A 1 ATOM 130 C CB . TYR A 1 16 ? 4.416 -1.469 -2.054 1.00 96.79 16 A 1 ATOM 131 C CG . TYR A 1 16 ? 5.499 -1.685 -3.087 1.00 94.61 16 A 1 ATOM 132 C CD1 . TYR A 1 16 ? 6.343 -0.646 -3.464 1.00 92.01 16 A 1 ATOM 133 C CD2 . TYR A 1 16 ? 5.668 -2.939 -3.677 1.00 92.09 16 A 1 ATOM 134 C CE1 . TYR A 1 16 ? 7.338 -0.852 -4.408 1.00 91.17 16 A 1 ATOM 135 C CE2 . TYR A 1 16 ? 6.665 -3.143 -4.623 1.00 91.90 16 A 1 ATOM 136 C CZ . TYR A 1 16 ? 7.495 -2.100 -4.981 1.00 92.25 16 A 1 ATOM 137 O OH . TYR A 1 16 ? 8.482 -2.298 -5.910 1.00 90.57 16 A 1 ATOM 138 N N . CYS A 1 17 ? 5.527 0.490 0.075 1.00 97.72 17 A 1 ATOM 139 C CA . CYS A 1 17 ? 6.436 1.553 0.495 1.00 97.49 17 A 1 ATOM 140 C C . CYS A 1 17 ? 7.117 1.192 1.809 1.00 97.51 17 A 1 ATOM 141 O O . CYS A 1 17 ? 8.323 1.368 1.955 1.00 96.47 17 A 1 ATOM 142 C CB . CYS A 1 17 ? 5.663 2.867 0.646 1.00 97.05 17 A 1 ATOM 143 S SG . CYS A 1 17 ? 5.815 3.904 -0.820 1.00 93.49 17 A 1 ATOM 144 N N . SER A 1 18 ? 6.337 0.692 2.751 1.00 97.44 18 A 1 ATOM 145 C CA . SER A 1 18 ? 6.869 0.306 4.054 1.00 97.28 18 A 1 ATOM 146 C C . SER A 1 18 ? 7.895 -0.813 3.914 1.00 97.23 18 A 1 ATOM 147 O O . SER A 1 18 ? 8.976 -0.753 4.499 1.00 96.29 18 A 1 ATOM 148 C CB . SER A 1 18 ? 5.732 -0.139 4.972 1.00 96.72 18 A 1 ATOM 149 O OG . SER A 1 18 ? 5.003 0.980 5.429 1.00 87.21 18 A 1 ATOM 150 N N . ILE A 1 19 ? 7.556 -1.814 3.131 1.00 97.44 19 A 1 ATOM 151 C CA . ILE A 1 19 ? 8.452 -2.949 2.918 1.00 96.62 19 A 1 ATOM 152 C C . ILE A 1 19 ? 9.717 -2.493 2.199 1.00 96.62 19 A 1 ATOM 153 O O . ILE A 1 19 ? 10.827 -2.872 2.577 1.00 96.19 19 A 1 ATOM 154 C CB . ILE A 1 19 ? 7.735 -4.051 2.119 1.00 95.95 19 A 1 ATOM 155 C CG1 . ILE A 1 19 ? 6.626 -4.692 2.962 1.00 93.75 19 A 1 ATOM 156 C CG2 . ILE A 1 19 ? 8.739 -5.127 1.690 1.00 92.14 19 A 1 ATOM 157 C CD1 . ILE A 1 19 ? 5.590 -5.409 2.115 1.00 87.26 19 A 1 ATOM 158 N N . SER A 1 20 ? 9.547 -1.678 1.186 1.00 97.38 20 A 1 ATOM 159 C CA . SER A 1 20 ? 10.679 -1.169 0.421 1.00 96.76 20 A 1 ATOM 160 C C . SER A 1 20 ? 11.615 -0.358 1.307 1.00 96.68 20 A 1 ATOM 161 O O . SER A 1 20 ? 12.835 -0.486 1.223 1.00 95.68 20 A 1 ATOM 162 C CB . SER A 1 20 ? 10.174 -0.309 -0.729 1.00 95.48 20 A 1 ATOM 163 O OG . SER A 1 20 ? 11.172 -0.185 -1.712 1.00 80.18 20 A 1 ATOM 164 N N . THR A 1 21 ? 11.048 0.465 2.160 1.00 96.86 21 A 1 ATOM 165 C CA . THR A 1 21 ? 11.836 1.287 3.079 1.00 96.05 21 A 1 ATOM 166 C C . THR A 1 21 ? 12.535 0.419 4.115 1.00 96.04 21 A 1 ATOM 167 O O . THR A 1 21 ? 13.692 0.666 4.459 1.00 94.60 21 A 1 ATOM 168 C CB . THR A 1 21 ? 10.933 2.303 3.785 1.00 94.52 21 A 1 ATOM 169 O OG1 . THR A 1 21 ? 10.198 3.041 2.817 1.00 86.43 21 A 1 ATOM 170 C CG2 . THR A 1 21 ? 11.762 3.277 4.600 1.00 84.24 21 A 1 ATOM 171 N N . ALA A 1 22 ? 11.827 -0.581 4.616 1.00 95.74 22 A 1 ATOM 172 C CA . ALA A 1 22 ? 12.388 -1.484 5.620 1.00 95.43 22 A 1 ATOM 173 C C . ALA A 1 22 ? 13.503 -2.339 5.026 1.00 95.18 22 A 1 ATOM 174 O O . ALA A 1 22 ? 14.502 -2.617 5.686 1.00 93.77 22 A 1 ATOM 175 C CB . ALA A 1 22 ? 11.291 -2.373 6.196 1.00 94.39 22 A 1 ATOM 176 N N . TRP A 1 23 ? 13.313 -2.751 3.789 1.00 93.16 23 A 1 ATOM 177 C CA . TRP A 1 23 ? 14.304 -3.578 3.113 1.00 91.51 23 A 1 ATOM 178 C C . TRP A 1 23 ? 15.472 -2.755 2.586 1.00 91.51 23 A 1 ATOM 179 O O . TRP A 1 23 ? 16.520 -3.301 2.278 1.00 88.83 23 A 1 ATOM 180 C CB . TRP A 1 23 ? 13.641 -4.334 1.966 1.00 89.36 23 A 1 ATOM 181 C CG . TRP A 1 23 ? 13.167 -5.693 2.363 1.00 86.28 23 A 1 ATOM 182 C CD1 . TRP A 1 23 ? 12.092 -5.996 3.126 1.00 80.65 23 A 1 ATOM 183 C CD2 . TRP A 1 23 ? 13.775 -6.952 2.014 1.00 84.71 23 A 1 ATOM 184 N NE1 . TRP A 1 23 ? 11.985 -7.352 3.279 1.00 79.74 23 A 1 ATOM 185 C CE2 . TRP A 1 23 ? 13.003 -7.985 2.602 1.00 84.04 23 A 1 ATOM 186 C CE3 . TRP A 1 23 ? 14.898 -7.317 1.260 1.00 79.06 23 A 1 ATOM 187 C CZ2 . TRP A 1 23 ? 13.319 -9.327 2.456 1.00 80.37 23 A 1 ATOM 188 C CZ3 . TRP A 1 23 ? 15.213 -8.651 1.115 1.00 75.33 23 A 1 ATOM 189 C CH2 . TRP A 1 23 ? 14.431 -9.651 1.711 1.00 75.78 23 A 1 ATOM 190 N N . SER A 1 24 ? 15.270 -1.468 2.493 1.00 91.29 24 A 1 ATOM 191 C CA . SER A 1 24 ? 16.308 -0.573 1.990 1.00 89.44 24 A 1 ATOM 192 C C . SER A 1 24 ? 17.310 -0.229 3.096 1.00 85.05 24 A 1 ATOM 193 O O . SER A 1 24 ? 18.449 0.133 2.775 1.00 79.60 24 A 1 ATOM 194 C CB . SER A 1 24 ? 15.675 0.693 1.430 1.00 83.88 24 A 1 ATOM 195 O OG . SER A 1 24 ? 16.643 1.442 0.719 1.00 74.56 24 A 1 ATOM 196 O OXT . SER A 1 24 ? 16.939 -0.303 4.277 1.00 75.68 24 A 1 #