# 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_stp # _entry.id stp # 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 "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" "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 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 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" "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 ASN 3 1 n PHE 4 1 n HIS 5 1 n ASN 6 1 n GLU 7 1 n HIS 8 1 n VAL 9 1 n MET 10 1 n GLN 11 1 n PHE 12 1 n TYR 13 1 n ARG 14 1 n ASN 15 1 n ASN 16 1 n LEU 17 1 n LYS 18 1 n THR 19 1 n LYS 20 1 n GLY 21 1 n VAL 22 1 n PHE 23 1 n GLY 24 1 n ARG 25 1 n GLN 26 # _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 (3.0.1 @ 2025-04-07 01:37:00)" _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 77.58 _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 68.45 1 1 A SER 2 2 74.58 1 2 A ASN 3 2 77.76 1 3 A PHE 4 2 80.03 1 4 A HIS 5 2 80.26 1 5 A ASN 6 2 84.64 1 6 A GLU 7 2 82.62 1 7 A HIS 8 2 84.63 1 8 A VAL 9 2 87.39 1 9 A MET 10 2 81.17 1 10 A GLN 11 2 81.54 1 11 A PHE 12 2 84.27 1 12 A TYR 13 2 81.88 1 13 A ARG 14 2 76.67 1 14 A ASN 15 2 83.17 1 15 A ASN 16 2 82.93 1 16 A LEU 17 2 83.24 1 17 A LYS 18 2 78.14 1 18 A THR 19 2 82.22 1 19 A LYS 20 2 73.74 1 20 A GLY 21 2 79.12 1 21 A VAL 22 2 76.08 1 22 A PHE 23 2 66.39 1 23 A GLY 24 2 70.67 1 24 A ARG 25 2 61.60 1 25 A GLN 26 2 58.52 1 26 # _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 ASN . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n HIS . 5 A 5 A 6 1 n ASN . 6 A 6 A 7 1 n GLU . 7 A 7 A 8 1 n HIS . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n MET . 10 A 10 A 11 1 n GLN . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n TYR . 13 A 13 A 14 1 n ARG . 14 A 14 A 15 1 n ASN . 15 A 15 A 16 1 n ASN . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n LYS . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n LYS . 20 A 20 A 21 1 n GLY . 21 A 21 A 22 1 n VAL . 22 A 22 A 23 1 n PHE . 23 A 23 A 24 1 n GLY . 24 A 24 A 25 1 n ARG . 25 A 25 A 26 1 n GLN . 26 A 26 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (fa08f1a239cfd4fd49a5c37bef32bd41139da97e359ba389d3209450484ef018)" # _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 ? 0.760 -4.914 -15.132 1.00 74.91 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.356 -4.953 -13.781 1.00 77.06 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.964 -6.234 -13.061 1.00 76.48 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.209 -6.597 -13.045 1.00 70.26 1 A 1 ATOM 5 C CB . MET A 1 1 ? 0.898 -3.756 -12.944 1.00 70.12 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.644 -2.480 -13.298 1.00 64.65 1 A 1 ATOM 7 S SD . MET A 1 1 ? 1.195 -1.110 -12.216 1.00 59.73 1 A 1 ATOM 8 C CE . MET A 1 1 ? 2.796 -0.311 -12.036 1.00 54.41 1 A 1 ATOM 9 N N . SER A 1 2 ? 1.925 -6.898 -12.487 1.00 75.32 2 A 1 ATOM 10 C CA . SER A 1 2 ? 1.682 -8.144 -11.768 1.00 78.12 2 A 1 ATOM 11 C C . SER A 1 2 ? 1.028 -7.871 -10.416 1.00 79.81 2 A 1 ATOM 12 O O . SER A 1 2 ? 1.273 -6.837 -9.796 1.00 75.55 2 A 1 ATOM 13 C CB . SER A 1 2 ? 2.992 -8.893 -11.568 1.00 71.94 2 A 1 ATOM 14 O OG . SER A 1 2 ? 3.653 -9.094 -12.799 1.00 66.72 2 A 1 ATOM 15 N N . ASN A 1 3 ? 0.215 -8.823 -9.973 1.00 81.63 3 A 1 ATOM 16 C CA . ASN A 1 3 ? -0.468 -8.698 -8.683 1.00 84.19 3 A 1 ATOM 17 C C . ASN A 1 3 ? 0.538 -8.654 -7.535 1.00 85.65 3 A 1 ATOM 18 O O . ASN A 1 3 ? 0.364 -7.910 -6.569 1.00 83.46 3 A 1 ATOM 19 C CB . ASN A 1 3 ? -1.429 -9.870 -8.497 1.00 79.04 3 A 1 ATOM 20 C CG . ASN A 1 3 ? -2.489 -9.569 -7.457 1.00 73.27 3 A 1 ATOM 21 O OD1 . ASN A 1 3 ? -2.306 -9.806 -6.278 1.00 67.76 3 A 1 ATOM 22 N ND2 . ASN A 1 3 ? -3.618 -9.046 -7.892 1.00 67.10 3 A 1 ATOM 23 N N . PHE A 1 4 ? 1.598 -9.441 -7.680 1.00 87.40 4 A 1 ATOM 24 C CA . PHE A 1 4 ? 2.662 -9.486 -6.683 1.00 87.97 4 A 1 ATOM 25 C C . PHE A 1 4 ? 3.308 -8.114 -6.495 1.00 89.35 4 A 1 ATOM 26 O O . PHE A 1 4 ? 3.542 -7.674 -5.367 1.00 87.69 4 A 1 ATOM 27 C CB . PHE A 1 4 ? 3.713 -10.509 -7.110 1.00 85.26 4 A 1 ATOM 28 C CG . PHE A 1 4 ? 4.863 -10.602 -6.147 1.00 79.49 4 A 1 ATOM 29 C CD1 . PHE A 1 4 ? 4.726 -11.303 -4.954 1.00 76.31 4 A 1 ATOM 30 C CD2 . PHE A 1 4 ? 6.071 -9.980 -6.429 1.00 75.54 4 A 1 ATOM 31 C CE1 . PHE A 1 4 ? 5.783 -11.381 -4.057 1.00 71.72 4 A 1 ATOM 32 C CE2 . PHE A 1 4 ? 7.131 -10.055 -5.528 1.00 71.36 4 A 1 ATOM 33 C CZ . PHE A 1 4 ? 6.986 -10.759 -4.345 1.00 68.26 4 A 1 ATOM 34 N N . HIS A 1 5 ? 3.575 -7.442 -7.602 1.00 89.14 5 A 1 ATOM 35 C CA . HIS A 1 5 ? 4.168 -6.110 -7.543 1.00 89.74 5 A 1 ATOM 36 C C . HIS A 1 5 ? 3.208 -5.118 -6.897 1.00 90.60 5 A 1 ATOM 37 O O . HIS A 1 5 ? 3.623 -4.257 -6.124 1.00 88.70 5 A 1 ATOM 38 C CB . HIS A 1 5 ? 4.546 -5.640 -8.951 1.00 87.19 5 A 1 ATOM 39 C CG . HIS A 1 5 ? 5.905 -6.105 -9.367 1.00 81.32 5 A 1 ATOM 40 N ND1 . HIS A 1 5 ? 7.063 -5.490 -8.976 1.00 70.23 5 A 1 ATOM 41 C CD2 . HIS A 1 5 ? 6.273 -7.141 -10.156 1.00 69.00 5 A 1 ATOM 42 C CE1 . HIS A 1 5 ? 8.090 -6.141 -9.513 1.00 68.54 5 A 1 ATOM 43 N NE2 . HIS A 1 5 ? 7.644 -7.146 -10.237 1.00 68.15 5 A 1 ATOM 44 N N . ASN A 1 6 ? 1.934 -5.252 -7.204 1.00 90.05 6 A 1 ATOM 45 C CA . ASN A 1 6 ? 0.921 -4.383 -6.615 1.00 90.33 6 A 1 ATOM 46 C C . ASN A 1 6 ? 0.857 -4.563 -5.101 1.00 90.53 6 A 1 ATOM 47 O O . ASN A 1 6 ? 0.764 -3.586 -4.360 1.00 89.37 6 A 1 ATOM 48 C CB . ASN A 1 6 ? -0.444 -4.673 -7.239 1.00 87.58 6 A 1 ATOM 49 C CG . ASN A 1 6 ? -0.689 -3.811 -8.455 1.00 81.34 6 A 1 ATOM 50 O OD1 . ASN A 1 6 ? -1.415 -2.833 -8.401 1.00 74.69 6 A 1 ATOM 51 N ND2 . ASN A 1 6 ? -0.081 -4.161 -9.570 1.00 73.21 6 A 1 ATOM 52 N N . GLU A 1 7 ? 0.918 -5.803 -4.658 1.00 90.37 7 A 1 ATOM 53 C CA . GLU A 1 7 ? 0.901 -6.092 -3.226 1.00 90.74 7 A 1 ATOM 54 C C . GLU A 1 7 ? 2.123 -5.501 -2.535 1.00 91.39 7 A 1 ATOM 55 O O . GLU A 1 7 ? 2.013 -4.910 -1.458 1.00 89.32 7 A 1 ATOM 56 C CB . GLU A 1 7 ? 0.861 -7.599 -2.997 1.00 89.40 7 A 1 ATOM 57 C CG . GLU A 1 7 ? -0.517 -8.185 -3.213 1.00 80.31 7 A 1 ATOM 58 C CD . GLU A 1 7 ? -0.562 -9.641 -2.800 1.00 74.41 7 A 1 ATOM 59 O OE1 . GLU A 1 7 ? -0.335 -10.500 -3.658 1.00 67.99 7 A 1 ATOM 60 O OE2 . GLU A 1 7 ? -0.808 -9.904 -1.611 1.00 69.67 7 A 1 ATOM 61 N N . HIS A 1 8 ? 3.281 -5.655 -3.184 1.00 91.08 8 A 1 ATOM 62 C CA . HIS A 1 8 ? 4.523 -5.128 -2.630 1.00 90.75 8 A 1 ATOM 63 C C . HIS A 1 8 ? 4.467 -3.607 -2.530 1.00 91.30 8 A 1 ATOM 64 O O . HIS A 1 8 ? 4.804 -3.027 -1.499 1.00 89.89 8 A 1 ATOM 65 C CB . HIS A 1 8 ? 5.702 -5.565 -3.497 1.00 89.22 8 A 1 ATOM 66 C CG . HIS A 1 8 ? 6.955 -5.780 -2.703 1.00 85.96 8 A 1 ATOM 67 N ND1 . HIS A 1 8 ? 7.942 -4.841 -2.572 1.00 75.10 8 A 1 ATOM 68 C CD2 . HIS A 1 8 ? 7.357 -6.864 -1.996 1.00 76.40 8 A 1 ATOM 69 C CE1 . HIS A 1 8 ? 8.909 -5.345 -1.811 1.00 77.45 8 A 1 ATOM 70 N NE2 . HIS A 1 8 ? 8.586 -6.576 -1.444 1.00 79.16 8 A 1 ATOM 71 N N . VAL A 1 9 ? 4.018 -2.972 -3.591 1.00 90.18 9 A 1 ATOM 72 C CA . VAL A 1 9 ? 3.884 -1.515 -3.612 1.00 89.57 9 A 1 ATOM 73 C C . VAL A 1 9 ? 2.865 -1.061 -2.569 1.00 89.03 9 A 1 ATOM 74 O O . VAL A 1 9 ? 3.082 -0.072 -1.868 1.00 87.56 9 A 1 ATOM 75 C CB . VAL A 1 9 ? 3.479 -1.029 -5.012 1.00 88.23 9 A 1 ATOM 76 C CG1 . VAL A 1 9 ? 3.174 0.462 -5.009 1.00 83.11 9 A 1 ATOM 77 C CG2 . VAL A 1 9 ? 4.591 -1.314 -6.013 1.00 84.02 9 A 1 ATOM 78 N N . MET A 1 10 ? 1.774 -1.792 -2.467 1.00 88.68 10 A 1 ATOM 79 C CA . MET A 1 10 ? 0.731 -1.465 -1.500 1.00 87.60 10 A 1 ATOM 80 C C . MET A 1 10 ? 1.235 -1.581 -0.066 1.00 88.10 10 A 1 ATOM 81 O O . MET A 1 10 ? 0.872 -0.774 0.786 1.00 86.62 10 A 1 ATOM 82 C CB . MET A 1 10 ? -0.476 -2.381 -1.701 1.00 85.44 10 A 1 ATOM 83 C CG . MET A 1 10 ? -1.416 -1.835 -2.764 1.00 77.78 10 A 1 ATOM 84 S SD . MET A 1 10 ? -2.353 -0.436 -2.154 1.00 71.42 10 A 1 ATOM 85 C CE . MET A 1 10 ? -2.880 0.284 -3.709 1.00 63.75 10 A 1 ATOM 86 N N . GLN A 1 11 ? 2.068 -2.562 0.187 1.00 87.77 11 A 1 ATOM 87 C CA . GLN A 1 11 ? 2.644 -2.735 1.516 1.00 87.90 11 A 1 ATOM 88 C C . GLN A 1 11 ? 3.498 -1.533 1.901 1.00 88.01 11 A 1 ATOM 89 O O . GLN A 1 11 ? 3.367 -0.995 3.001 1.00 86.54 11 A 1 ATOM 90 C CB . GLN A 1 11 ? 3.479 -4.012 1.563 1.00 86.43 11 A 1 ATOM 91 C CG . GLN A 1 11 ? 2.629 -5.255 1.703 1.00 79.73 11 A 1 ATOM 92 C CD . GLN A 1 11 ? 3.470 -6.513 1.721 1.00 76.55 11 A 1 ATOM 93 O OE1 . GLN A 1 11 ? 3.831 -7.045 0.690 1.00 72.31 11 A 1 ATOM 94 N NE2 . GLN A 1 11 ? 3.810 -6.992 2.900 1.00 68.62 11 A 1 ATOM 95 N N . PHE A 1 12 ? 4.359 -1.120 0.979 1.00 88.23 12 A 1 ATOM 96 C CA . PHE A 1 12 ? 5.198 0.050 1.219 1.00 88.00 12 A 1 ATOM 97 C C . PHE A 1 12 ? 4.348 1.311 1.334 1.00 88.56 12 A 1 ATOM 98 O O . PHE A 1 12 ? 4.570 2.148 2.209 1.00 87.41 12 A 1 ATOM 99 C CB . PHE A 1 12 ? 6.216 0.201 0.090 1.00 87.65 12 A 1 ATOM 100 C CG . PHE A 1 12 ? 7.437 -0.661 0.284 1.00 86.05 12 A 1 ATOM 101 C CD1 . PHE A 1 12 ? 7.393 -2.022 0.030 1.00 82.00 12 A 1 ATOM 102 C CD2 . PHE A 1 12 ? 8.624 -0.095 0.727 1.00 81.20 12 A 1 ATOM 103 C CE1 . PHE A 1 12 ? 8.517 -2.813 0.225 1.00 79.84 12 A 1 ATOM 104 C CE2 . PHE A 1 12 ? 9.753 -0.882 0.917 1.00 79.55 12 A 1 ATOM 105 C CZ . PHE A 1 12 ? 9.698 -2.241 0.665 1.00 78.51 12 A 1 ATOM 106 N N . TYR A 1 13 ? 3.373 1.424 0.447 1.00 88.20 13 A 1 ATOM 107 C CA . TYR A 1 13 ? 2.476 2.574 0.448 1.00 86.98 13 A 1 ATOM 108 C C . TYR A 1 13 ? 1.687 2.656 1.753 1.00 87.42 13 A 1 ATOM 109 O O . TYR A 1 13 ? 1.587 3.725 2.356 1.00 86.70 13 A 1 ATOM 110 C CB . TYR A 1 13 ? 1.524 2.474 -0.743 1.00 86.27 13 A 1 ATOM 111 C CG . TYR A 1 13 ? 0.582 3.648 -0.843 1.00 82.62 13 A 1 ATOM 112 C CD1 . TYR A 1 13 ? 1.047 4.905 -1.221 1.00 79.20 13 A 1 ATOM 113 C CD2 . TYR A 1 13 ? -0.775 3.493 -0.565 1.00 78.35 13 A 1 ATOM 114 C CE1 . TYR A 1 13 ? 0.177 5.984 -1.318 1.00 76.88 13 A 1 ATOM 115 C CE2 . TYR A 1 13 ? -1.648 4.568 -0.659 1.00 77.37 13 A 1 ATOM 116 C CZ . TYR A 1 13 ? -1.168 5.811 -1.035 1.00 77.89 13 A 1 ATOM 117 O OH . TYR A 1 13 ? -2.032 6.873 -1.126 1.00 74.70 13 A 1 ATOM 118 N N . ARG A 1 14 ? 1.144 1.521 2.186 1.00 87.33 14 A 1 ATOM 119 C CA . ARG A 1 14 ? 0.376 1.477 3.429 1.00 87.27 14 A 1 ATOM 120 C C . ARG A 1 14 ? 1.244 1.820 4.630 1.00 87.63 14 A 1 ATOM 121 O O . ARG A 1 14 ? 0.802 2.529 5.531 1.00 86.64 14 A 1 ATOM 122 C CB . ARG A 1 14 ? -0.247 0.095 3.615 1.00 85.87 14 A 1 ATOM 123 C CG . ARG A 1 14 ? -1.467 -0.098 2.736 1.00 77.71 14 A 1 ATOM 124 C CD . ARG A 1 14 ? -2.195 -1.384 3.094 1.00 75.66 14 A 1 ATOM 125 N NE . ARG A 1 14 ? -1.341 -2.559 2.895 1.00 69.38 14 A 1 ATOM 126 C CZ . ARG A 1 14 ? -1.689 -3.794 3.230 1.00 65.73 14 A 1 ATOM 127 N NH1 . ARG A 1 14 ? -2.866 -4.043 3.768 1.00 61.69 14 A 1 ATOM 128 N NH2 . ARG A 1 14 ? -0.849 -4.791 3.032 1.00 58.41 14 A 1 ATOM 129 N N . ASN A 1 15 ? 2.465 1.332 4.640 1.00 87.01 15 A 1 ATOM 130 C CA . ASN A 1 15 ? 3.388 1.634 5.727 1.00 86.82 15 A 1 ATOM 131 C C . ASN A 1 15 ? 3.668 3.130 5.804 1.00 87.83 15 A 1 ATOM 132 O O . ASN A 1 15 ? 3.642 3.720 6.884 1.00 86.35 15 A 1 ATOM 133 C CB . ASN A 1 15 ? 4.698 0.864 5.534 1.00 85.16 15 A 1 ATOM 134 C CG . ASN A 1 15 ? 4.642 -0.514 6.167 1.00 82.09 15 A 1 ATOM 135 O OD1 . ASN A 1 15 ? 4.053 -0.712 7.225 1.00 74.39 15 A 1 ATOM 136 N ND2 . ASN A 1 15 ? 5.263 -1.488 5.535 1.00 75.72 15 A 1 ATOM 137 N N . ASN A 1 16 ? 3.917 3.731 4.652 1.00 87.81 16 A 1 ATOM 138 C CA . ASN A 1 16 ? 4.165 5.164 4.596 1.00 87.39 16 A 1 ATOM 139 C C . ASN A 1 16 ? 2.907 5.955 4.947 1.00 87.13 16 A 1 ATOM 140 O O . ASN A 1 16 ? 2.969 6.944 5.675 1.00 85.39 16 A 1 ATOM 141 C CB . ASN A 1 16 ? 4.661 5.551 3.200 1.00 85.70 16 A 1 ATOM 142 C CG . ASN A 1 16 ? 6.154 5.337 3.059 1.00 81.82 16 A 1 ATOM 143 O OD1 . ASN A 1 16 ? 6.951 6.232 3.302 1.00 74.16 16 A 1 ATOM 144 N ND2 . ASN A 1 16 ? 6.557 4.151 2.660 1.00 74.03 16 A 1 ATOM 145 N N . LEU A 1 17 ? 1.778 5.501 4.437 1.00 88.86 17 A 1 ATOM 146 C CA . LEU A 1 17 ? 0.501 6.160 4.691 1.00 87.68 17 A 1 ATOM 147 C C . LEU A 1 17 ? 0.126 6.065 6.166 1.00 87.43 17 A 1 ATOM 148 O O . LEU A 1 17 ? -0.396 7.019 6.741 1.00 84.92 17 A 1 ATOM 149 C CB . LEU A 1 17 ? -0.586 5.539 3.811 1.00 85.74 17 A 1 ATOM 150 C CG . LEU A 1 17 ? -1.721 6.503 3.461 1.00 79.61 17 A 1 ATOM 151 C CD1 . LEU A 1 17 ? -2.344 6.130 2.127 1.00 76.35 17 A 1 ATOM 152 C CD2 . LEU A 1 17 ? -2.797 6.486 4.537 1.00 75.35 17 A 1 ATOM 153 N N . LYS A 1 18 ? 0.415 4.922 6.772 1.00 86.82 18 A 1 ATOM 154 C CA . LYS A 1 18 ? 0.139 4.724 8.192 1.00 86.10 18 A 1 ATOM 155 C C . LYS A 1 18 ? 0.964 5.689 9.034 1.00 85.90 18 A 1 ATOM 156 O O . LYS A 1 18 ? 0.486 6.210 10.042 1.00 82.39 18 A 1 ATOM 157 C CB . LYS A 1 18 ? 0.445 3.279 8.587 1.00 83.65 18 A 1 ATOM 158 C CG . LYS A 1 18 ? -0.059 2.939 9.980 1.00 76.37 18 A 1 ATOM 159 C CD . LYS A 1 18 ? 0.081 1.448 10.273 1.00 74.24 18 A 1 ATOM 160 C CE . LYS A 1 18 ? 1.518 1.078 10.596 1.00 66.69 18 A 1 ATOM 161 N NZ . LYS A 1 18 ? 1.615 -0.330 11.075 1.00 61.08 18 A 1 ATOM 162 N N . THR A 1 19 ? 2.189 5.920 8.612 1.00 87.17 19 A 1 ATOM 163 C CA . THR A 1 19 ? 3.073 6.843 9.317 1.00 86.07 19 A 1 ATOM 164 C C . THR A 1 19 ? 2.632 8.291 9.111 1.00 85.81 19 A 1 ATOM 165 O O . THR A 1 19 ? 2.635 9.088 10.053 1.00 82.67 19 A 1 ATOM 166 C CB . THR A 1 19 ? 4.524 6.676 8.841 1.00 83.56 19 A 1 ATOM 167 O OG1 . THR A 1 19 ? 4.869 5.297 8.804 1.00 76.01 19 A 1 ATOM 168 C CG2 . THR A 1 19 ? 5.491 7.383 9.778 1.00 74.26 19 A 1 ATOM 169 N N . LYS A 1 20 ? 2.250 8.609 7.882 1.00 84.74 20 A 1 ATOM 170 C CA . LYS A 1 20 ? 1.808 9.964 7.553 1.00 83.02 20 A 1 ATOM 171 C C . LYS A 1 20 ? 0.400 10.239 8.075 1.00 82.14 20 A 1 ATOM 172 O O . LYS A 1 20 ? 0.113 11.337 8.546 1.00 74.05 20 A 1 ATOM 173 C CB . LYS A 1 20 ? 1.861 10.176 6.037 1.00 79.70 20 A 1 ATOM 174 C CG . LYS A 1 20 ? 3.282 10.274 5.504 1.00 71.82 20 A 1 ATOM 175 C CD . LYS A 1 20 ? 3.294 10.561 4.013 1.00 69.75 20 A 1 ATOM 176 C CE . LYS A 1 20 ? 4.708 10.839 3.524 1.00 62.36 20 A 1 ATOM 177 N NZ . LYS A 1 20 ? 4.708 11.271 2.103 1.00 56.12 20 A 1 ATOM 178 N N . GLY A 1 21 ? -0.448 9.236 7.982 1.00 80.84 21 A 1 ATOM 179 C CA . GLY A 1 21 ? -1.828 9.351 8.441 1.00 79.03 21 A 1 ATOM 180 C C . GLY A 1 21 ? -2.065 8.560 9.714 1.00 80.10 21 A 1 ATOM 181 O O . GLY A 1 21 ? -3.008 7.776 9.786 1.00 76.51 21 A 1 ATOM 182 N N . VAL A 1 22 ? -1.224 8.764 10.689 1.00 81.15 22 A 1 ATOM 183 C CA . VAL A 1 22 ? -1.325 8.053 11.967 1.00 79.93 22 A 1 ATOM 184 C C . VAL A 1 22 ? -2.678 8.296 12.638 1.00 79.84 22 A 1 ATOM 185 O O . VAL A 1 22 ? -3.197 7.430 13.337 1.00 75.67 22 A 1 ATOM 186 C CB . VAL A 1 22 ? -0.170 8.467 12.908 1.00 76.42 22 A 1 ATOM 187 C CG1 . VAL A 1 22 ? -0.257 9.942 13.274 1.00 68.34 22 A 1 ATOM 188 C CG2 . VAL A 1 22 ? -0.146 7.605 14.157 1.00 71.19 22 A 1 ATOM 189 N N . PHE A 1 23 ? -3.253 9.465 12.414 1.00 78.30 23 A 1 ATOM 190 C CA . PHE A 1 23 ? -4.559 9.797 12.980 1.00 76.41 23 A 1 ATOM 191 C C . PHE A 1 23 ? -5.697 9.252 12.131 1.00 76.41 23 A 1 ATOM 192 O O . PHE A 1 23 ? -6.797 9.021 12.635 1.00 70.21 23 A 1 ATOM 193 C CB . PHE A 1 23 ? -4.693 11.311 13.109 1.00 72.15 23 A 1 ATOM 194 C CG . PHE A 1 23 ? -3.676 11.917 14.038 1.00 66.16 23 A 1 ATOM 195 C CD1 . PHE A 1 23 ? -3.840 11.829 15.415 1.00 63.14 23 A 1 ATOM 196 C CD2 . PHE A 1 23 ? -2.562 12.569 13.536 1.00 60.88 23 A 1 ATOM 197 C CE1 . PHE A 1 23 ? -2.903 12.385 16.271 1.00 55.42 23 A 1 ATOM 198 C CE2 . PHE A 1 23 ? -1.621 13.125 14.394 1.00 56.87 23 A 1 ATOM 199 C CZ . PHE A 1 23 ? -1.794 13.035 15.764 1.00 54.32 23 A 1 ATOM 200 N N . GLY A 1 24 ? -5.430 9.045 10.850 1.00 73.55 24 A 1 ATOM 201 C CA . GLY A 1 24 ? -6.420 8.494 9.931 1.00 71.20 24 A 1 ATOM 202 C C . GLY A 1 24 ? -6.236 7.003 9.755 1.00 71.33 24 A 1 ATOM 203 O O . GLY A 1 24 ? -5.907 6.541 8.668 1.00 66.60 24 A 1 ATOM 204 N N . ARG A 1 25 ? -6.435 6.272 10.819 1.00 74.39 25 A 1 ATOM 205 C CA . ARG A 1 25 ? -6.270 4.822 10.808 1.00 72.33 25 A 1 ATOM 206 C C . ARG A 1 25 ? -7.384 4.162 10.011 1.00 69.61 25 A 1 ATOM 207 O O . ARG A 1 25 ? -8.563 4.382 10.280 1.00 64.47 25 A 1 ATOM 208 C CB . ARG A 1 25 ? -6.269 4.283 12.244 1.00 68.51 25 A 1 ATOM 209 C CG . ARG A 1 25 ? -5.183 3.253 12.496 1.00 62.36 25 A 1 ATOM 210 C CD . ARG A 1 25 ? -5.154 2.832 13.959 1.00 60.63 25 A 1 ATOM 211 N NE . ARG A 1 25 ? -4.140 1.805 14.208 1.00 55.76 25 A 1 ATOM 212 C CZ . ARG A 1 25 ? -4.375 0.623 14.770 1.00 52.07 25 A 1 ATOM 213 N NH1 . ARG A 1 25 ? -5.592 0.289 15.152 1.00 50.42 25 A 1 ATOM 214 N NH2 . ARG A 1 25 ? -3.392 -0.240 14.948 1.00 47.09 25 A 1 ATOM 215 N N . GLN A 1 26 ? -6.983 3.357 9.021 1.00 70.15 26 A 1 ATOM 216 C CA . GLN A 1 26 ? -7.942 2.607 8.217 1.00 68.02 26 A 1 ATOM 217 C C . GLN A 1 26 ? -8.213 1.238 8.847 1.00 63.75 26 A 1 ATOM 218 O O . GLN A 1 26 ? -7.253 0.619 9.344 1.00 56.56 26 A 1 ATOM 219 C CB . GLN A 1 26 ? -7.437 2.429 6.782 1.00 61.92 26 A 1 ATOM 220 C CG . GLN A 1 26 ? -7.805 3.596 5.874 1.00 56.75 26 A 1 ATOM 221 C CD . GLN A 1 26 ? -7.769 3.223 4.404 1.00 52.83 26 A 1 ATOM 222 O OE1 . GLN A 1 26 ? -7.341 2.141 4.029 1.00 51.28 26 A 1 ATOM 223 N NE2 . GLN A 1 26 ? -8.242 4.109 3.536 1.00 49.82 26 A 1 ATOM 224 O OXT . GLN A 1 26 ? -9.360 0.810 8.872 1.00 54.14 26 A 1 #