# 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_acrvia6_plus # _entry.id acrvia6_plus # 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" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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 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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 ALA 2 1 n ASP 3 1 n LYS 4 1 n VAL 5 1 n LYS 6 1 n SER 7 1 n ILE 8 1 n GLN 9 1 n PRO 10 1 n GLY 11 1 n PRO 12 1 n ILE 13 1 n PHE 14 1 n TYR 15 1 n ASP 16 1 n VAL 17 1 n PHE 18 1 n LEU 19 1 n VAL 20 1 n TYR 21 1 n LEU 22 1 n ARG 23 1 n VAL 24 1 n ILE 25 1 n GLY 26 1 n THR 27 1 n ASN 28 1 n LEU 29 1 n LYS 30 1 n ASP 31 1 n TRP 32 1 n CYS 33 1 n ALA 34 1 n PRO 35 1 n HIS 36 1 n GLY 37 1 n VAL 38 1 n THR 39 1 n ALA 40 1 n THR 41 1 n ASN 42 1 n ALA 43 1 n LYS 44 1 n SER 45 1 n ALA 46 1 n ALA 47 1 n THR 48 1 n GLY 49 1 n GLY 50 1 n TRP 51 1 n ASN 52 1 n GLY 53 1 n THR 54 1 n LYS 55 1 n ALA 56 1 n ARG 57 1 n ALA 58 1 n LEU 59 1 n ARG 60 1 n GLN 61 1 n LYS 62 1 n MET 63 1 n ILE 64 1 n ASP 65 1 n GLU 66 1 n VAL 67 1 n GLY 68 1 n GLU 69 1 n GLU 70 1 n THR 71 1 n PHE 72 1 n LEU 73 1 n ARG 74 1 n LEU 75 1 n TYR 76 1 n THR 77 1 n GLU 78 1 n ARG 79 1 n LEU 80 1 n ARG 81 1 n ARG 82 1 n GLU 83 1 n ALA 84 1 n ALA 85 # _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 01:01:12)" _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 89.77 _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 34.40 1 1 A ALA 2 2 42.26 1 2 A ASP 3 2 45.88 1 3 A LYS 4 2 39.83 1 4 A VAL 5 2 45.78 1 5 A LYS 6 2 53.56 1 6 A SER 7 2 80.69 1 7 A ILE 8 2 92.10 1 8 A GLN 9 2 87.17 1 9 A PRO 10 2 95.53 1 10 A GLY 11 2 97.02 1 11 A PRO 12 2 96.43 1 12 A ILE 13 2 95.67 1 13 A PHE 14 2 97.72 1 14 A TYR 15 2 97.60 1 15 A ASP 16 2 94.51 1 16 A VAL 17 2 97.19 1 17 A PHE 18 2 98.16 1 18 A LEU 19 2 96.44 1 19 A VAL 20 2 95.15 1 20 A TYR 21 2 94.35 1 21 A LEU 22 2 97.92 1 22 A ARG 23 2 84.56 1 23 A VAL 24 2 96.39 1 24 A ILE 25 2 96.28 1 25 A GLY 26 2 97.86 1 26 A THR 27 2 95.56 1 27 A ASN 28 2 96.37 1 28 A LEU 29 2 97.64 1 29 A LYS 30 2 89.59 1 30 A ASP 31 2 96.75 1 31 A TRP 32 2 97.33 1 32 A CYS 33 2 97.30 1 33 A ALA 34 2 96.66 1 34 A PRO 35 2 94.81 1 35 A HIS 36 2 92.49 1 36 A GLY 37 2 95.06 1 37 A VAL 38 2 94.92 1 38 A THR 39 2 96.42 1 39 A ALA 40 2 97.89 1 40 A THR 41 2 96.35 1 41 A ASN 42 2 93.99 1 42 A ALA 43 2 98.17 1 43 A LYS 44 2 94.86 1 44 A SER 45 2 95.97 1 45 A ALA 46 2 98.01 1 46 A ALA 47 2 98.15 1 47 A THR 48 2 97.39 1 48 A GLY 49 2 97.11 1 49 A GLY 50 2 96.92 1 50 A TRP 51 2 91.64 1 51 A ASN 52 2 86.75 1 52 A GLY 53 2 93.95 1 53 A THR 54 2 93.55 1 54 A LYS 55 2 89.33 1 55 A ALA 56 2 96.26 1 56 A ARG 57 2 84.58 1 57 A ALA 58 2 96.42 1 58 A LEU 59 2 96.52 1 59 A ARG 60 2 93.85 1 60 A GLN 61 2 93.57 1 61 A LYS 62 2 92.51 1 62 A MET 63 2 97.42 1 63 A ILE 64 2 96.79 1 64 A ASP 65 2 95.90 1 65 A GLU 66 2 93.12 1 66 A VAL 67 2 96.92 1 67 A GLY 68 2 96.59 1 68 A GLU 69 2 87.84 1 69 A GLU 70 2 87.15 1 70 A THR 71 2 95.75 1 71 A PHE 72 2 96.98 1 72 A LEU 73 2 93.63 1 73 A ARG 74 2 82.07 1 74 A LEU 75 2 95.42 1 75 A TYR 76 2 95.87 1 76 A THR 77 2 93.36 1 77 A GLU 78 2 87.86 1 78 A ARG 79 2 87.07 1 79 A LEU 80 2 90.85 1 80 A ARG 81 2 81.59 1 81 A ARG 82 2 83.74 1 82 A GLU 83 2 83.10 1 83 A ALA 84 2 87.88 1 84 A ALA 85 2 85.62 1 85 # _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 ASP . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LYS . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n GLN . 9 A 9 A 10 1 n PRO . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n TYR . 15 A 15 A 16 1 n ASP . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n PHE . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n TYR . 21 A 21 A 22 1 n LEU . 22 A 22 A 23 1 n ARG . 23 A 23 A 24 1 n VAL . 24 A 24 A 25 1 n ILE . 25 A 25 A 26 1 n GLY . 26 A 26 A 27 1 n THR . 27 A 27 A 28 1 n ASN . 28 A 28 A 29 1 n LEU . 29 A 29 A 30 1 n LYS . 30 A 30 A 31 1 n ASP . 31 A 31 A 32 1 n TRP . 32 A 32 A 33 1 n CYS . 33 A 33 A 34 1 n ALA . 34 A 34 A 35 1 n PRO . 35 A 35 A 36 1 n HIS . 36 A 36 A 37 1 n GLY . 37 A 37 A 38 1 n VAL . 38 A 38 A 39 1 n THR . 39 A 39 A 40 1 n ALA . 40 A 40 A 41 1 n THR . 41 A 41 A 42 1 n ASN . 42 A 42 A 43 1 n ALA . 43 A 43 A 44 1 n LYS . 44 A 44 A 45 1 n SER . 45 A 45 A 46 1 n ALA . 46 A 46 A 47 1 n ALA . 47 A 47 A 48 1 n THR . 48 A 48 A 49 1 n GLY . 49 A 49 A 50 1 n GLY . 50 A 50 A 51 1 n TRP . 51 A 51 A 52 1 n ASN . 52 A 52 A 53 1 n GLY . 53 A 53 A 54 1 n THR . 54 A 54 A 55 1 n LYS . 55 A 55 A 56 1 n ALA . 56 A 56 A 57 1 n ARG . 57 A 57 A 58 1 n ALA . 58 A 58 A 59 1 n LEU . 59 A 59 A 60 1 n ARG . 60 A 60 A 61 1 n GLN . 61 A 61 A 62 1 n LYS . 62 A 62 A 63 1 n MET . 63 A 63 A 64 1 n ILE . 64 A 64 A 65 1 n ASP . 65 A 65 A 66 1 n GLU . 66 A 66 A 67 1 n VAL . 67 A 67 A 68 1 n GLY . 68 A 68 A 69 1 n GLU . 69 A 69 A 70 1 n GLU . 70 A 70 A 71 1 n THR . 71 A 71 A 72 1 n PHE . 72 A 72 A 73 1 n LEU . 73 A 73 A 74 1 n ARG . 74 A 74 A 75 1 n LEU . 75 A 75 A 76 1 n TYR . 76 A 76 A 77 1 n THR . 77 A 77 A 78 1 n GLU . 78 A 78 A 79 1 n ARG . 79 A 79 A 80 1 n LEU . 80 A 80 A 81 1 n ARG . 81 A 81 A 82 1 n ARG . 82 A 82 A 83 1 n GLU . 83 A 83 A 84 1 n ALA . 84 A 84 A 85 1 n ALA . 85 A 85 # _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 ? 4.338 -8.412 -26.290 1.00 30.22 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.262 -7.042 -25.740 1.00 39.10 1 A 1 ATOM 3 C C . MET A 1 1 ? 4.726 -7.164 -24.295 1.00 42.42 1 A 1 ATOM 4 O O . MET A 1 1 ? 4.054 -7.841 -23.533 1.00 42.16 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.830 -6.502 -25.803 1.00 37.24 1 A 1 ATOM 6 C CG . MET A 1 1 ? 2.263 -6.371 -27.225 1.00 31.05 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.480 -4.741 -27.949 1.00 28.50 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.256 -4.817 -29.275 1.00 24.48 1 A 1 ATOM 9 N N . ALA A 1 2 ? 5.910 -6.656 -23.966 1.00 37.44 2 A 1 ATOM 10 C CA . ALA A 1 2 ? 6.373 -6.658 -22.582 1.00 42.92 2 A 1 ATOM 11 C C . ALA A 1 2 ? 5.486 -5.680 -21.802 1.00 46.51 2 A 1 ATOM 12 O O . ALA A 1 2 ? 5.527 -4.478 -22.065 1.00 44.81 2 A 1 ATOM 13 C CB . ALA A 1 2 ? 7.858 -6.279 -22.534 1.00 39.61 2 A 1 ATOM 14 N N . ASP A 1 3 ? 4.655 -6.206 -20.907 1.00 45.63 3 A 1 ATOM 15 C CA . ASP A 1 3 ? 3.870 -5.380 -19.999 1.00 49.94 3 A 1 ATOM 16 C C . ASP A 1 3 ? 4.835 -4.474 -19.242 1.00 51.27 3 A 1 ATOM 17 O O . ASP A 1 3 ? 5.716 -4.924 -18.509 1.00 50.06 3 A 1 ATOM 18 C CB . ASP A 1 3 ? 3.037 -6.240 -19.038 1.00 48.75 3 A 1 ATOM 19 C CG . ASP A 1 3 ? 1.699 -6.668 -19.644 1.00 42.84 3 A 1 ATOM 20 O OD1 . ASP A 1 3 ? 1.043 -5.792 -20.259 1.00 39.34 3 A 1 ATOM 21 O OD2 . ASP A 1 3 ? 1.339 -7.848 -19.471 1.00 39.23 3 A 1 ATOM 22 N N . LYS A 1 4 ? 4.722 -3.179 -19.480 1.00 42.75 4 A 1 ATOM 23 C CA . LYS A 1 4 ? 5.492 -2.144 -18.807 1.00 46.14 4 A 1 ATOM 24 C C . LYS A 1 4 ? 5.183 -2.297 -17.318 1.00 48.56 4 A 1 ATOM 25 O O . LYS A 1 4 ? 4.077 -1.966 -16.899 1.00 48.24 4 A 1 ATOM 26 C CB . LYS A 1 4 ? 5.076 -0.784 -19.400 1.00 43.22 4 A 1 ATOM 27 C CG . LYS A 1 4 ? 6.177 0.278 -19.348 1.00 37.14 4 A 1 ATOM 28 C CD . LYS A 1 4 ? 5.684 1.556 -20.051 1.00 34.86 4 A 1 ATOM 29 C CE . LYS A 1 4 ? 6.820 2.566 -20.216 1.00 30.63 4 A 1 ATOM 30 N NZ . LYS A 1 4 ? 6.377 3.792 -20.918 1.00 26.97 4 A 1 ATOM 31 N N . VAL A 1 5 ? 6.131 -2.861 -16.552 1.00 46.83 5 A 1 ATOM 32 C CA . VAL A 1 5 ? 6.000 -3.036 -15.098 1.00 48.34 5 A 1 ATOM 33 C C . VAL A 1 5 ? 5.652 -1.667 -14.518 1.00 52.02 5 A 1 ATOM 34 O O . VAL A 1 5 ? 6.491 -0.768 -14.479 1.00 49.63 5 A 1 ATOM 35 C CB . VAL A 1 5 ? 7.287 -3.616 -14.476 1.00 44.28 5 A 1 ATOM 36 C CG1 . VAL A 1 5 ? 7.178 -3.730 -12.949 1.00 38.84 5 A 1 ATOM 37 C CG2 . VAL A 1 5 ? 7.586 -5.019 -15.032 1.00 40.51 5 A 1 ATOM 38 N N . LYS A 1 6 ? 4.379 -1.466 -14.177 1.00 59.54 6 A 1 ATOM 39 C CA . LYS A 1 6 ? 3.928 -0.206 -13.589 1.00 62.18 6 A 1 ATOM 40 C C . LYS A 1 6 ? 4.591 -0.106 -12.224 1.00 66.56 6 A 1 ATOM 41 O O . LYS A 1 6 ? 4.319 -0.925 -11.354 1.00 62.62 6 A 1 ATOM 42 C CB . LYS A 1 6 ? 2.391 -0.144 -13.493 1.00 56.26 6 A 1 ATOM 43 C CG . LYS A 1 6 ? 1.713 0.090 -14.855 1.00 50.10 6 A 1 ATOM 44 C CD . LYS A 1 6 ? 0.190 0.255 -14.697 1.00 46.05 6 A 1 ATOM 45 C CE . LYS A 1 6 ? -0.480 0.511 -16.053 1.00 41.98 6 A 1 ATOM 46 N NZ . LYS A 1 6 ? -1.960 0.660 -15.931 1.00 36.74 6 A 1 ATOM 47 N N . SER A 1 7 ? 5.467 0.876 -12.053 1.00 80.42 7 A 1 ATOM 48 C CA . SER A 1 7 ? 6.088 1.137 -10.758 1.00 84.87 7 A 1 ATOM 49 C C . SER A 1 7 ? 5.003 1.400 -9.711 1.00 89.22 7 A 1 ATOM 50 O O . SER A 1 7 ? 4.077 2.184 -9.948 1.00 86.25 7 A 1 ATOM 51 C CB . SER A 1 7 ? 7.071 2.310 -10.847 1.00 77.61 7 A 1 ATOM 52 O OG . SER A 1 7 ? 6.427 3.488 -11.294 1.00 65.79 7 A 1 ATOM 53 N N . ILE A 1 8 ? 5.121 0.750 -8.563 1.00 90.83 8 A 1 ATOM 54 C CA . ILE A 1 8 ? 4.206 0.936 -7.434 1.00 92.87 8 A 1 ATOM 55 C C . ILE A 1 8 ? 4.297 2.397 -6.969 1.00 93.60 8 A 1 ATOM 56 O O . ILE A 1 8 ? 5.366 2.877 -6.592 1.00 92.28 8 A 1 ATOM 57 C CB . ILE A 1 8 ? 4.538 -0.068 -6.308 1.00 93.57 8 A 1 ATOM 58 C CG1 . ILE A 1 8 ? 4.383 -1.534 -6.790 1.00 92.30 8 A 1 ATOM 59 C CG2 . ILE A 1 8 ? 3.631 0.185 -5.093 1.00 91.45 8 A 1 ATOM 60 C CD1 . ILE A 1 8 ? 4.989 -2.569 -5.833 1.00 89.93 8 A 1 ATOM 61 N N . GLN A 1 9 ? 3.177 3.118 -6.999 1.00 94.50 9 A 1 ATOM 62 C CA . GLN A 1 9 ? 3.079 4.511 -6.554 1.00 94.63 9 A 1 ATOM 63 C C . GLN A 1 9 ? 2.220 4.623 -5.286 1.00 95.85 9 A 1 ATOM 64 O O . GLN A 1 9 ? 1.280 3.843 -5.110 1.00 95.67 9 A 1 ATOM 65 C CB . GLN A 1 9 ? 2.508 5.397 -7.673 1.00 93.13 9 A 1 ATOM 66 C CG . GLN A 1 9 ? 3.419 5.497 -8.907 1.00 87.74 9 A 1 ATOM 67 C CD . GLN A 1 9 ? 4.811 6.035 -8.589 1.00 81.23 9 A 1 ATOM 68 O OE1 . GLN A 1 9 ? 4.987 7.035 -7.909 1.00 73.15 9 A 1 ATOM 69 N NE2 . GLN A 1 9 ? 5.857 5.387 -9.052 1.00 68.64 9 A 1 ATOM 70 N N . PRO A 1 10 ? 2.515 5.595 -4.392 1.00 95.33 10 A 1 ATOM 71 C CA . PRO A 1 10 ? 1.626 5.877 -3.275 1.00 95.90 10 A 1 ATOM 72 C C . PRO A 1 10 ? 0.259 6.361 -3.782 1.00 95.91 10 A 1 ATOM 73 O O . PRO A 1 10 ? 0.166 7.066 -4.786 1.00 94.58 10 A 1 ATOM 74 C CB . PRO A 1 10 ? 2.342 6.943 -2.445 1.00 95.67 10 A 1 ATOM 75 C CG . PRO A 1 10 ? 3.175 7.693 -3.486 1.00 94.95 10 A 1 ATOM 76 C CD . PRO A 1 10 ? 3.572 6.592 -4.465 1.00 96.39 10 A 1 ATOM 77 N N . GLY A 1 11 ? -0.799 6.006 -3.058 1.00 96.98 11 A 1 ATOM 78 C CA . GLY A 1 11 ? -2.173 6.333 -3.427 1.00 96.75 11 A 1 ATOM 79 C C . GLY A 1 11 ? -3.182 5.424 -2.717 1.00 97.33 11 A 1 ATOM 80 O O . GLY A 1 11 ? -2.782 4.533 -1.963 1.00 97.02 11 A 1 ATOM 81 N N . PRO A 1 12 ? -4.475 5.609 -2.957 1.00 97.06 12 A 1 ATOM 82 C CA . PRO A 1 12 ? -5.520 4.780 -2.352 1.00 96.97 12 A 1 ATOM 83 C C . PRO A 1 12 ? -5.305 3.281 -2.592 1.00 97.37 12 A 1 ATOM 84 O O . PRO A 1 12 ? -5.361 2.504 -1.646 1.00 96.89 12 A 1 ATOM 85 C CB . PRO A 1 12 ? -6.835 5.279 -2.961 1.00 96.15 12 A 1 ATOM 86 C CG . PRO A 1 12 ? -6.530 6.736 -3.305 1.00 94.32 12 A 1 ATOM 87 C CD . PRO A 1 12 ? -5.069 6.683 -3.739 1.00 96.22 12 A 1 ATOM 88 N N . ILE A 1 13 ? -4.948 2.879 -3.815 1.00 96.92 13 A 1 ATOM 89 C CA . ILE A 1 13 ? -4.720 1.471 -4.175 1.00 96.98 13 A 1 ATOM 90 C C . ILE A 1 13 ? -3.548 0.875 -3.388 1.00 97.44 13 A 1 ATOM 91 O O . ILE A 1 13 ? -3.658 -0.238 -2.879 1.00 97.35 13 A 1 ATOM 92 C CB . ILE A 1 13 ? -4.504 1.325 -5.699 1.00 96.43 13 A 1 ATOM 93 C CG1 . ILE A 1 13 ? -5.776 1.784 -6.453 1.00 94.91 13 A 1 ATOM 94 C CG2 . ILE A 1 13 ? -4.140 -0.129 -6.065 1.00 94.95 13 A 1 ATOM 95 C CD1 . ILE A 1 13 ? -5.625 1.821 -7.971 1.00 90.40 13 A 1 ATOM 96 N N . PHE A 1 14 ? -2.433 1.608 -3.248 1.00 97.33 14 A 1 ATOM 97 C CA . PHE A 1 14 ? -1.305 1.170 -2.419 1.00 97.80 14 A 1 ATOM 98 C C . PHE A 1 14 ? -1.761 0.884 -0.986 1.00 98.02 14 A 1 ATOM 99 O O . PHE A 1 14 ? -1.460 -0.167 -0.426 1.00 97.88 14 A 1 ATOM 100 C CB . PHE A 1 14 ? -0.204 2.246 -2.436 1.00 97.74 14 A 1 ATOM 101 C CG . PHE A 1 14 ? 1.059 1.892 -1.666 1.00 97.97 14 A 1 ATOM 102 C CD1 . PHE A 1 14 ? 1.055 1.823 -0.261 1.00 97.69 14 A 1 ATOM 103 C CD2 . PHE A 1 14 ? 2.252 1.611 -2.359 1.00 97.75 14 A 1 ATOM 104 C CE1 . PHE A 1 14 ? 2.215 1.439 0.442 1.00 97.57 14 A 1 ATOM 105 C CE2 . PHE A 1 14 ? 3.416 1.239 -1.657 1.00 97.52 14 A 1 ATOM 106 C CZ . PHE A 1 14 ? 3.390 1.138 -0.254 1.00 97.70 14 A 1 ATOM 107 N N . TYR A 1 15 ? -2.496 1.827 -0.396 1.00 97.89 15 A 1 ATOM 108 C CA . TYR A 1 15 ? -2.971 1.713 0.979 1.00 98.15 15 A 1 ATOM 109 C C . TYR A 1 15 ? -3.939 0.539 1.158 1.00 98.18 15 A 1 ATOM 110 O O . TYR A 1 15 ? -3.784 -0.240 2.097 1.00 98.09 15 A 1 ATOM 111 C CB . TYR A 1 15 ? -3.601 3.045 1.387 1.00 98.20 15 A 1 ATOM 112 C CG . TYR A 1 15 ? -4.114 3.079 2.810 1.00 98.17 15 A 1 ATOM 113 C CD1 . TYR A 1 15 ? -5.471 3.361 3.064 1.00 97.31 15 A 1 ATOM 114 C CD2 . TYR A 1 15 ? -3.234 2.831 3.880 1.00 97.49 15 A 1 ATOM 115 C CE1 . TYR A 1 15 ? -5.941 3.410 4.388 1.00 97.02 15 A 1 ATOM 116 C CE2 . TYR A 1 15 ? -3.704 2.869 5.205 1.00 97.06 15 A 1 ATOM 117 C CZ . TYR A 1 15 ? -5.057 3.164 5.460 1.00 97.26 15 A 1 ATOM 118 O OH . TYR A 1 15 ? -5.512 3.210 6.740 1.00 96.35 15 A 1 ATOM 119 N N . ASP A 1 16 ? -4.879 0.365 0.227 1.00 97.74 16 A 1 ATOM 120 C CA . ASP A 1 16 ? -5.866 -0.714 0.270 1.00 97.43 16 A 1 ATOM 121 C C . ASP A 1 16 ? -5.209 -2.094 0.161 1.00 97.74 16 A 1 ATOM 122 O O . ASP A 1 16 ? -5.532 -2.987 0.943 1.00 97.30 16 A 1 ATOM 123 C CB . ASP A 1 16 ? -6.899 -0.528 -0.851 1.00 96.40 16 A 1 ATOM 124 C CG . ASP A 1 16 ? -7.864 0.645 -0.632 1.00 92.27 16 A 1 ATOM 125 O OD1 . ASP A 1 16 ? -7.924 1.173 0.507 1.00 89.29 16 A 1 ATOM 126 O OD2 . ASP A 1 16 ? -8.572 0.976 -1.609 1.00 87.93 16 A 1 ATOM 127 N N . VAL A 1 17 ? -4.240 -2.264 -0.754 1.00 97.47 17 A 1 ATOM 128 C CA . VAL A 1 17 ? -3.474 -3.518 -0.887 1.00 97.61 17 A 1 ATOM 129 C C . VAL A 1 17 ? -2.773 -3.864 0.422 1.00 97.94 17 A 1 ATOM 130 O O . VAL A 1 17 ? -2.874 -4.998 0.889 1.00 97.81 17 A 1 ATOM 131 C CB . VAL A 1 17 ? -2.462 -3.429 -2.051 1.00 97.23 17 A 1 ATOM 132 C CG1 . VAL A 1 17 ? -1.458 -4.592 -2.065 1.00 96.17 17 A 1 ATOM 133 C CG2 . VAL A 1 17 ? -3.197 -3.468 -3.399 1.00 96.07 17 A 1 ATOM 134 N N . PHE A 1 18 ? -2.116 -2.884 1.046 1.00 98.07 18 A 1 ATOM 135 C CA . PHE A 1 18 ? -1.437 -3.100 2.320 1.00 98.32 18 A 1 ATOM 136 C C . PHE A 1 18 ? -2.412 -3.462 3.453 1.00 98.34 18 A 1 ATOM 137 O O . PHE A 1 18 ? -2.184 -4.421 4.186 1.00 98.15 18 A 1 ATOM 138 C CB . PHE A 1 18 ? -0.602 -1.860 2.662 1.00 98.38 18 A 1 ATOM 139 C CG . PHE A 1 18 ? 0.239 -2.047 3.908 1.00 98.48 18 A 1 ATOM 140 C CD1 . PHE A 1 18 ? 0.039 -1.229 5.037 1.00 97.97 18 A 1 ATOM 141 C CD2 . PHE A 1 18 ? 1.197 -3.080 3.952 1.00 98.15 18 A 1 ATOM 142 C CE1 . PHE A 1 18 ? 0.795 -1.448 6.201 1.00 97.84 18 A 1 ATOM 143 C CE2 . PHE A 1 18 ? 1.946 -3.302 5.120 1.00 97.91 18 A 1 ATOM 144 C CZ . PHE A 1 18 ? 1.743 -2.488 6.243 1.00 98.10 18 A 1 ATOM 145 N N . LEU A 1 19 ? -3.537 -2.749 3.574 1.00 98.33 19 A 1 ATOM 146 C CA . LEU A 1 19 ? -4.544 -3.051 4.600 1.00 98.25 19 A 1 ATOM 147 C C . LEU A 1 19 ? -5.162 -4.444 4.451 1.00 98.21 19 A 1 ATOM 148 O O . LEU A 1 19 ? -5.412 -5.118 5.451 1.00 97.76 19 A 1 ATOM 149 C CB . LEU A 1 19 ? -5.679 -2.023 4.542 1.00 97.99 19 A 1 ATOM 150 C CG . LEU A 1 19 ? -5.387 -0.638 5.127 1.00 95.33 19 A 1 ATOM 151 C CD1 . LEU A 1 19 ? -6.726 0.110 5.159 1.00 92.73 19 A 1 ATOM 152 C CD2 . LEU A 1 19 ? -4.831 -0.690 6.552 1.00 92.91 19 A 1 ATOM 153 N N . VAL A 1 20 ? -5.441 -4.862 3.208 1.00 97.51 20 A 1 ATOM 154 C CA . VAL A 1 20 ? -5.967 -6.203 2.930 1.00 97.04 20 A 1 ATOM 155 C C . VAL A 1 20 ? -4.955 -7.259 3.346 1.00 97.47 20 A 1 ATOM 156 O O . VAL A 1 20 ? -5.343 -8.217 4.013 1.00 97.14 20 A 1 ATOM 157 C CB . VAL A 1 20 ? -6.370 -6.341 1.453 1.00 95.58 20 A 1 ATOM 158 C CG1 . VAL A 1 20 ? -6.656 -7.793 1.050 1.00 90.52 20 A 1 ATOM 159 C CG2 . VAL A 1 20 ? -7.656 -5.545 1.188 1.00 90.77 20 A 1 ATOM 160 N N . TYR A 1 21 ? -3.664 -7.062 3.038 1.00 97.12 21 A 1 ATOM 161 C CA . TYR A 1 21 ? -2.615 -7.979 3.476 1.00 97.23 21 A 1 ATOM 162 C C . TYR A 1 21 ? -2.555 -8.098 5.004 1.00 97.51 21 A 1 ATOM 163 O O . TYR A 1 21 ? -2.607 -9.212 5.527 1.00 97.42 21 A 1 ATOM 164 C CB . TYR A 1 21 ? -1.274 -7.534 2.898 1.00 97.00 21 A 1 ATOM 165 C CG . TYR A 1 21 ? -0.137 -8.409 3.376 1.00 95.86 21 A 1 ATOM 166 C CD1 . TYR A 1 21 ? 0.632 -8.019 4.490 1.00 93.26 21 A 1 ATOM 167 C CD2 . TYR A 1 21 ? 0.121 -9.638 2.735 1.00 93.39 21 A 1 ATOM 168 C CE1 . TYR A 1 21 ? 1.673 -8.842 4.946 1.00 91.42 21 A 1 ATOM 169 C CE2 . TYR A 1 21 ? 1.164 -10.463 3.189 1.00 91.51 21 A 1 ATOM 170 C CZ . TYR A 1 21 ? 1.945 -10.061 4.292 1.00 91.16 21 A 1 ATOM 171 O OH . TYR A 1 21 ? 2.968 -10.846 4.722 1.00 89.37 21 A 1 ATOM 172 N N . LEU A 1 22 ? -2.548 -6.970 5.733 1.00 98.13 22 A 1 ATOM 173 C CA . LEU A 1 22 ? -2.551 -6.990 7.202 1.00 98.21 22 A 1 ATOM 174 C C . LEU A 1 22 ? -3.738 -7.785 7.763 1.00 98.19 22 A 1 ATOM 175 O O . LEU A 1 22 ? -3.581 -8.550 8.710 1.00 97.94 22 A 1 ATOM 176 C CB . LEU A 1 22 ? -2.575 -5.559 7.758 1.00 98.31 22 A 1 ATOM 177 C CG . LEU A 1 22 ? -1.316 -4.710 7.511 1.00 97.90 22 A 1 ATOM 178 C CD1 . LEU A 1 22 ? -1.510 -3.361 8.207 1.00 97.42 22 A 1 ATOM 179 C CD2 . LEU A 1 22 ? -0.037 -5.355 8.041 1.00 97.30 22 A 1 ATOM 180 N N . ARG A 1 23 ? -4.915 -7.655 7.148 1.00 98.03 23 A 1 ATOM 181 C CA . ARG A 1 23 ? -6.098 -8.439 7.532 1.00 97.87 23 A 1 ATOM 182 C C . ARG A 1 23 ? -5.913 -9.934 7.264 1.00 98.03 23 A 1 ATOM 183 O O . ARG A 1 23 ? -6.328 -10.736 8.094 1.00 97.27 23 A 1 ATOM 184 C CB . ARG A 1 23 ? -7.332 -7.874 6.819 1.00 97.22 23 A 1 ATOM 185 C CG . ARG A 1 23 ? -8.626 -8.573 7.274 1.00 86.46 23 A 1 ATOM 186 C CD . ARG A 1 23 ? -9.859 -7.991 6.573 1.00 84.55 23 A 1 ATOM 187 N NE . ARG A 1 23 ? -10.115 -6.598 6.992 1.00 76.47 23 A 1 ATOM 188 C CZ . ARG A 1 23 ? -10.932 -5.740 6.406 1.00 69.13 23 A 1 ATOM 189 N NH1 . ARG A 1 23 ? -11.624 -6.057 5.349 1.00 64.01 23 A 1 ATOM 190 N NH2 . ARG A 1 23 ? -11.060 -4.529 6.883 1.00 61.09 23 A 1 ATOM 191 N N . VAL A 1 24 ? -5.298 -10.304 6.136 1.00 97.71 24 A 1 ATOM 192 C CA . VAL A 1 24 ? -5.032 -11.712 5.782 1.00 97.46 24 A 1 ATOM 193 C C . VAL A 1 24 ? -4.121 -12.378 6.808 1.00 97.68 24 A 1 ATOM 194 O O . VAL A 1 24 ? -4.375 -13.518 7.186 1.00 97.21 24 A 1 ATOM 195 C CB . VAL A 1 24 ? -4.449 -11.818 4.359 1.00 96.72 24 A 1 ATOM 196 C CG1 . VAL A 1 24 ? -3.883 -13.209 4.033 1.00 93.77 24 A 1 ATOM 197 C CG2 . VAL A 1 24 ? -5.535 -11.526 3.310 1.00 94.21 24 A 1 ATOM 198 N N . ILE A 1 25 ? -3.110 -11.667 7.314 1.00 97.58 25 A 1 ATOM 199 C CA . ILE A 1 25 ? -2.191 -12.185 8.342 1.00 97.29 25 A 1 ATOM 200 C C . ILE A 1 25 ? -2.714 -12.004 9.780 1.00 97.53 25 A 1 ATOM 201 O O . ILE A 1 25 ? -1.995 -12.258 10.742 1.00 96.90 25 A 1 ATOM 202 C CB . ILE A 1 25 ? -0.755 -11.649 8.143 1.00 97.03 25 A 1 ATOM 203 C CG1 . ILE A 1 25 ? -0.656 -10.137 8.432 1.00 95.89 25 A 1 ATOM 204 C CG2 . ILE A 1 25 ? -0.255 -12.001 6.727 1.00 94.49 25 A 1 ATOM 205 C CD1 . ILE A 1 25 ? 0.779 -9.614 8.509 1.00 93.55 25 A 1 ATOM 206 N N . GLY A 1 26 ? -3.974 -11.563 9.954 1.00 98.09 26 A 1 ATOM 207 C CA . GLY A 1 26 ? -4.622 -11.460 11.265 1.00 98.02 26 A 1 ATOM 208 C C . GLY A 1 26 ? -4.181 -10.270 12.118 1.00 98.10 26 A 1 ATOM 209 O O . GLY A 1 26 ? -4.364 -10.296 13.332 1.00 97.23 26 A 1 ATOM 210 N N . THR A 1 27 ? -3.623 -9.216 11.511 1.00 97.74 27 A 1 ATOM 211 C CA . THR A 1 27 ? -3.234 -7.978 12.204 1.00 97.65 27 A 1 ATOM 212 C C . THR A 1 27 ? -3.948 -6.750 11.632 1.00 97.93 27 A 1 ATOM 213 O O . THR A 1 27 ? -4.818 -6.835 10.751 1.00 97.43 27 A 1 ATOM 214 C CB . THR A 1 27 ? -1.698 -7.853 12.257 1.00 96.78 27 A 1 ATOM 215 O OG1 . THR A 1 27 ? -1.331 -6.881 13.213 1.00 91.14 27 A 1 ATOM 216 C CG2 . THR A 1 27 ? -1.053 -7.448 10.936 1.00 90.27 27 A 1 ATOM 217 N N . ASN A 1 28 ? -3.636 -5.576 12.159 1.00 97.98 28 A 1 ATOM 218 C CA . ASN A 1 28 ? -4.162 -4.294 11.702 1.00 97.84 28 A 1 ATOM 219 C C . ASN A 1 28 ? -3.059 -3.231 11.643 1.00 98.09 28 A 1 ATOM 220 O O . ASN A 1 28 ? -1.953 -3.400 12.155 1.00 97.81 28 A 1 ATOM 221 C CB . ASN A 1 28 ? -5.347 -3.889 12.600 1.00 97.17 28 A 1 ATOM 222 C CG . ASN A 1 28 ? -4.913 -3.596 14.020 1.00 96.57 28 A 1 ATOM 223 O OD1 . ASN A 1 28 ? -4.249 -2.600 14.283 1.00 93.11 28 A 1 ATOM 224 N ND2 . ASN A 1 28 ? -5.253 -4.447 14.962 1.00 92.40 28 A 1 ATOM 225 N N . LEU A 1 29 ? -3.377 -2.084 11.032 1.00 98.00 29 A 1 ATOM 226 C CA . LEU A 1 29 ? -2.409 -1.006 10.816 1.00 98.13 29 A 1 ATOM 227 C C . LEU A 1 29 ? -1.801 -0.474 12.120 1.00 98.16 29 A 1 ATOM 228 O O . LEU A 1 29 ? -0.623 -0.134 12.146 1.00 97.90 29 A 1 ATOM 229 C CB . LEU A 1 29 ? -3.106 0.125 10.040 1.00 98.02 29 A 1 ATOM 230 C CG . LEU A 1 29 ? -2.153 1.258 9.618 1.00 97.53 29 A 1 ATOM 231 C CD1 . LEU A 1 29 ? -1.132 0.789 8.577 1.00 96.66 29 A 1 ATOM 232 C CD2 . LEU A 1 29 ? -2.953 2.409 9.019 1.00 96.70 29 A 1 ATOM 233 N N . LYS A 1 30 ? -2.584 -0.372 13.196 1.00 98.03 30 A 1 ATOM 234 C CA . LYS A 1 30 ? -2.102 0.157 14.479 1.00 97.65 30 A 1 ATOM 235 C C . LYS A 1 30 ? -1.037 -0.760 15.077 1.00 97.76 30 A 1 ATOM 236 O O . LYS A 1 30 ? 0.027 -0.274 15.453 1.00 97.51 30 A 1 ATOM 237 C CB . LYS A 1 30 ? -3.293 0.360 15.425 1.00 96.94 30 A 1 ATOM 238 C CG . LYS A 1 30 ? -2.875 0.965 16.772 1.00 89.40 30 A 1 ATOM 239 C CD . LYS A 1 30 ? -4.067 0.995 17.737 1.00 85.60 30 A 1 ATOM 240 C CE . LYS A 1 30 ? -3.601 1.450 19.121 1.00 76.06 30 A 1 ATOM 241 N NZ . LYS A 1 30 ? -4.669 1.275 20.142 1.00 67.38 30 A 1 ATOM 242 N N . ASP A 1 31 ? -1.320 -2.066 15.096 1.00 98.15 31 A 1 ATOM 243 C CA . ASP A 1 31 ? -0.414 -3.070 15.661 1.00 98.08 31 A 1 ATOM 244 C C . ASP A 1 31 ? 0.850 -3.223 14.808 1.00 98.14 31 A 1 ATOM 245 O O . ASP A 1 31 ? 1.950 -3.304 15.348 1.00 97.69 31 A 1 ATOM 246 C CB . ASP A 1 31 ? -1.163 -4.403 15.817 1.00 97.79 31 A 1 ATOM 247 C CG . ASP A 1 31 ? -2.349 -4.316 16.788 1.00 96.51 31 A 1 ATOM 248 O OD1 . ASP A 1 31 ? -2.381 -3.386 17.630 1.00 94.11 31 A 1 ATOM 249 O OD2 . ASP A 1 31 ? -3.279 -5.132 16.633 1.00 93.56 31 A 1 ATOM 250 N N . TRP A 1 32 ? 0.725 -3.139 13.470 1.00 97.96 32 A 1 ATOM 251 C CA . TRP A 1 32 ? 1.882 -3.095 12.576 1.00 97.95 32 A 1 ATOM 252 C C . TRP A 1 32 ? 2.735 -1.833 12.787 1.00 97.89 32 A 1 ATOM 253 O O . TRP A 1 32 ? 3.962 -1.886 12.739 1.00 97.52 32 A 1 ATOM 254 C CB . TRP A 1 32 ? 1.404 -3.199 11.124 1.00 97.93 32 A 1 ATOM 255 C CG . TRP A 1 32 ? 2.528 -3.240 10.135 1.00 97.83 32 A 1 ATOM 256 C CD1 . TRP A 1 32 ? 3.157 -4.362 9.715 1.00 97.22 32 A 1 ATOM 257 C CD2 . TRP A 1 32 ? 3.210 -2.130 9.474 1.00 97.73 32 A 1 ATOM 258 N NE1 . TRP A 1 32 ? 4.176 -4.028 8.848 1.00 96.91 32 A 1 ATOM 259 C CE2 . TRP A 1 32 ? 4.258 -2.664 8.666 1.00 97.34 32 A 1 ATOM 260 C CE3 . TRP A 1 32 ? 3.054 -0.725 9.484 1.00 97.19 32 A 1 ATOM 261 C CZ2 . TRP A 1 32 ? 5.110 -1.847 7.904 1.00 96.43 32 A 1 ATOM 262 C CZ3 . TRP A 1 32 ? 3.906 0.102 8.721 1.00 96.52 32 A 1 ATOM 263 C CH2 . TRP A 1 32 ? 4.930 -0.456 7.933 1.00 96.23 32 A 1 ATOM 264 N N . CYS A 1 33 ? 2.113 -0.683 13.050 1.00 97.76 33 A 1 ATOM 265 C CA . CYS A 1 33 ? 2.831 0.579 13.257 1.00 97.59 33 A 1 ATOM 266 C C . CYS A 1 33 ? 3.671 0.611 14.542 1.00 97.30 33 A 1 ATOM 267 O O . CYS A 1 33 ? 4.706 1.279 14.557 1.00 96.73 33 A 1 ATOM 268 C CB . CYS A 1 33 ? 1.823 1.731 13.269 1.00 97.53 33 A 1 ATOM 269 S SG . CYS A 1 33 ? 1.276 2.136 11.588 1.00 96.87 33 A 1 ATOM 270 N N . ALA A 1 34 ? 3.241 -0.084 15.593 1.00 97.50 34 A 1 ATOM 271 C CA . ALA A 1 34 ? 3.882 -0.040 16.906 1.00 97.06 34 A 1 ATOM 272 C C . ALA A 1 34 ? 5.388 -0.395 16.874 1.00 96.71 34 A 1 ATOM 273 O O . ALA A 1 34 ? 6.192 0.453 17.277 1.00 95.44 34 A 1 ATOM 274 C CB . ALA A 1 34 ? 3.066 -0.888 17.892 1.00 96.61 34 A 1 ATOM 275 N N . PRO A 1 35 ? 5.825 -1.554 16.332 1.00 96.22 35 A 1 ATOM 276 C CA . PRO A 1 35 ? 7.249 -1.897 16.258 1.00 95.32 35 A 1 ATOM 277 C C . PRO A 1 35 ? 8.040 -1.016 15.281 1.00 94.82 35 A 1 ATOM 278 O O . PRO A 1 35 ? 9.265 -0.956 15.344 1.00 92.95 35 A 1 ATOM 279 C CB . PRO A 1 35 ? 7.279 -3.373 15.837 1.00 94.54 35 A 1 ATOM 280 C CG . PRO A 1 35 ? 5.991 -3.550 15.043 1.00 93.83 35 A 1 ATOM 281 C CD . PRO A 1 35 ? 5.023 -2.646 15.800 1.00 95.99 35 A 1 ATOM 282 N N . HIS A 1 36 ? 7.365 -0.302 14.377 1.00 95.43 36 A 1 ATOM 283 C CA . HIS A 1 36 ? 7.994 0.593 13.406 1.00 94.69 36 A 1 ATOM 284 C C . HIS A 1 36 ? 8.185 2.025 13.933 1.00 94.78 36 A 1 ATOM 285 O O . HIS A 1 36 ? 8.776 2.855 13.233 1.00 93.06 36 A 1 ATOM 286 C CB . HIS A 1 36 ? 7.201 0.548 12.089 1.00 94.78 36 A 1 ATOM 287 C CG . HIS A 1 36 ? 7.279 -0.798 11.417 1.00 94.85 36 A 1 ATOM 288 N ND1 . HIS A 1 36 ? 6.443 -1.871 11.603 1.00 87.80 36 A 1 ATOM 289 C CD2 . HIS A 1 36 ? 8.249 -1.195 10.536 1.00 88.94 36 A 1 ATOM 290 C CE1 . HIS A 1 36 ? 6.907 -2.894 10.859 1.00 89.56 36 A 1 ATOM 291 N NE2 . HIS A 1 36 ? 7.999 -2.520 10.191 1.00 91.04 36 A 1 ATOM 292 N N . GLY A 1 37 ? 7.691 2.338 15.139 1.00 95.83 37 A 1 ATOM 293 C CA . GLY A 1 37 ? 7.812 3.663 15.760 1.00 95.22 37 A 1 ATOM 294 C C . GLY A 1 37 ? 7.065 4.767 15.007 1.00 95.49 37 A 1 ATOM 295 O O . GLY A 1 37 ? 7.500 5.921 14.997 1.00 93.68 37 A 1 ATOM 296 N N . VAL A 1 38 ? 5.956 4.429 14.340 1.00 96.00 38 A 1 ATOM 297 C CA . VAL A 1 38 ? 5.131 5.372 13.570 1.00 96.29 38 A 1 ATOM 298 C C . VAL A 1 38 ? 3.673 5.323 14.021 1.00 97.03 38 A 1 ATOM 299 O O . VAL A 1 38 ? 3.198 4.328 14.558 1.00 96.80 38 A 1 ATOM 300 C CB . VAL A 1 38 ? 5.242 5.149 12.047 1.00 95.46 38 A 1 ATOM 301 C CG1 . VAL A 1 38 ? 6.674 5.375 11.553 1.00 91.73 38 A 1 ATOM 302 C CG2 . VAL A 1 38 ? 4.769 3.761 11.600 1.00 91.12 38 A 1 ATOM 303 N N . THR A 1 39 ? 2.937 6.400 13.789 1.00 97.10 39 A 1 ATOM 304 C CA . THR A 1 39 ? 1.484 6.420 14.010 1.00 97.36 39 A 1 ATOM 305 C C . THR A 1 39 ? 0.745 5.867 12.790 1.00 97.74 39 A 1 ATOM 306 O O . THR A 1 39 ? 1.212 6.004 11.656 1.00 97.65 39 A 1 ATOM 307 C CB . THR A 1 39 ? 0.968 7.826 14.354 1.00 96.89 39 A 1 ATOM 308 O OG1 . THR A 1 39 ? 1.138 8.699 13.265 1.00 94.75 39 A 1 ATOM 309 C CG2 . THR A 1 39 ? 1.684 8.443 15.555 1.00 93.43 39 A 1 ATOM 310 N N . ALA A 1 40 ? -0.457 5.319 12.994 1.00 97.89 40 A 1 ATOM 311 C CA . ALA A 1 40 ? -1.323 4.880 11.896 1.00 97.99 40 A 1 ATOM 312 C C . ALA A 1 40 ? -1.664 6.029 10.924 1.00 98.10 40 A 1 ATOM 313 O O . ALA A 1 40 ? -1.724 5.828 9.713 1.00 97.82 40 A 1 ATOM 314 C CB . ALA A 1 40 ? -2.588 4.262 12.502 1.00 97.67 40 A 1 ATOM 315 N N . THR A 1 41 ? -1.795 7.254 11.440 1.00 98.00 41 A 1 ATOM 316 C CA . THR A 1 41 ? -1.987 8.459 10.615 1.00 97.87 41 A 1 ATOM 317 C C . THR A 1 41 ? -0.801 8.694 9.681 1.00 97.97 41 A 1 ATOM 318 O O . THR A 1 41 ? -0.995 8.877 8.482 1.00 97.71 41 A 1 ATOM 319 C CB . THR A 1 41 ? -2.204 9.693 11.503 1.00 97.42 41 A 1 ATOM 320 O OG1 . THR A 1 41 ? -3.279 9.442 12.378 1.00 93.03 41 A 1 ATOM 321 C CG2 . THR A 1 41 ? -2.553 10.945 10.697 1.00 92.46 41 A 1 ATOM 322 N N . ASN A 1 42 ? 0.436 8.619 10.198 1.00 97.56 42 A 1 ATOM 323 C CA . ASN A 1 42 ? 1.638 8.790 9.380 1.00 97.34 42 A 1 ATOM 324 C C . ASN A 1 42 ? 1.797 7.655 8.362 1.00 97.84 42 A 1 ATOM 325 O O . ASN A 1 42 ? 2.137 7.913 7.208 1.00 97.59 42 A 1 ATOM 326 C CB . ASN A 1 42 ? 2.873 8.889 10.291 1.00 96.46 42 A 1 ATOM 327 C CG . ASN A 1 42 ? 2.978 10.212 11.026 1.00 93.40 42 A 1 ATOM 328 O OD1 . ASN A 1 42 ? 2.255 11.162 10.790 1.00 86.53 42 A 1 ATOM 329 N ND2 . ASN A 1 42 ? 3.909 10.326 11.945 1.00 85.21 42 A 1 ATOM 330 N N . ALA A 1 43 ? 1.512 6.414 8.761 1.00 97.99 43 A 1 ATOM 331 C CA . ALA A 1 43 ? 1.543 5.267 7.860 1.00 98.19 43 A 1 ATOM 332 C C . ALA A 1 43 ? 0.529 5.423 6.714 1.00 98.31 43 A 1 ATOM 333 O O . ALA A 1 43 ? 0.892 5.287 5.546 1.00 98.22 43 A 1 ATOM 334 C CB . ALA A 1 43 ? 1.302 3.999 8.679 1.00 98.12 43 A 1 ATOM 335 N N . LYS A 1 44 ? -0.705 5.823 7.033 1.00 98.30 44 A 1 ATOM 336 C CA . LYS A 1 44 ? -1.725 6.149 6.030 1.00 98.29 44 A 1 ATOM 337 C C . LYS A 1 44 ? -1.262 7.275 5.106 1.00 98.30 44 A 1 ATOM 338 O O . LYS A 1 44 ? -1.280 7.096 3.895 1.00 98.16 44 A 1 ATOM 339 C CB . LYS A 1 44 ? -3.055 6.475 6.723 1.00 98.12 44 A 1 ATOM 340 C CG . LYS A 1 44 ? -4.163 6.776 5.699 1.00 96.65 44 A 1 ATOM 341 C CD . LYS A 1 44 ? -5.522 6.967 6.377 1.00 94.60 44 A 1 ATOM 342 C CE . LYS A 1 44 ? -6.594 7.220 5.310 1.00 89.84 44 A 1 ATOM 343 N NZ . LYS A 1 44 ? -7.949 7.348 5.900 1.00 81.51 44 A 1 ATOM 344 N N . SER A 1 45 ? -0.781 8.395 5.653 1.00 98.31 45 A 1 ATOM 345 C CA . SER A 1 45 ? -0.300 9.527 4.848 1.00 98.24 45 A 1 ATOM 346 C C . SER A 1 45 ? 0.876 9.153 3.938 1.00 98.36 45 A 1 ATOM 347 O O . SER A 1 45 ? 0.939 9.618 2.800 1.00 98.00 45 A 1 ATOM 348 C CB . SER A 1 45 ? 0.120 10.688 5.754 1.00 97.77 45 A 1 ATOM 349 O OG . SER A 1 45 ? -1.008 11.227 6.409 1.00 85.12 45 A 1 ATOM 350 N N . ALA A 1 46 ? 1.793 8.292 4.406 1.00 98.16 46 A 1 ATOM 351 C CA . ALA A 1 46 ? 2.878 7.777 3.575 1.00 98.08 46 A 1 ATOM 352 C C . ALA A 1 46 ? 2.338 6.902 2.433 1.00 98.07 46 A 1 ATOM 353 O O . ALA A 1 46 ? 2.700 7.120 1.274 1.00 97.78 46 A 1 ATOM 354 C CB . ALA A 1 46 ? 3.880 7.018 4.458 1.00 97.98 46 A 1 ATOM 355 N N . ALA A 1 47 ? 1.452 5.956 2.744 1.00 98.29 47 A 1 ATOM 356 C CA . ALA A 1 47 ? 0.867 5.033 1.774 1.00 98.26 47 A 1 ATOM 357 C C . ALA A 1 47 ? 0.009 5.744 0.712 1.00 98.19 47 A 1 ATOM 358 O O . ALA A 1 47 ? 0.093 5.416 -0.469 1.00 97.84 47 A 1 ATOM 359 C CB . ALA A 1 47 ? 0.049 3.993 2.546 1.00 98.17 47 A 1 ATOM 360 N N . THR A 1 48 ? -0.767 6.763 1.112 1.00 98.22 48 A 1 ATOM 361 C CA . THR A 1 48 ? -1.647 7.514 0.196 1.00 98.15 48 A 1 ATOM 362 C C . THR A 1 48 ? -0.948 8.662 -0.536 1.00 97.86 48 A 1 ATOM 363 O O . THR A 1 48 ? -1.566 9.314 -1.374 1.00 96.76 48 A 1 ATOM 364 C CB . THR A 1 48 ? -2.898 8.048 0.912 1.00 97.98 48 A 1 ATOM 365 O OG1 . THR A 1 48 ? -2.551 8.944 1.942 1.00 96.76 48 A 1 ATOM 366 C CG2 . THR A 1 48 ? -3.747 6.928 1.514 1.00 95.98 48 A 1 ATOM 367 N N . GLY A 1 49 ? 0.327 8.934 -0.231 1.00 97.60 49 A 1 ATOM 368 C CA . GLY A 1 49 ? 1.096 10.012 -0.868 1.00 97.18 49 A 1 ATOM 369 C C . GLY A 1 49 ? 0.907 11.401 -0.249 1.00 97.44 49 A 1 ATOM 370 O O . GLY A 1 49 ? 1.499 12.363 -0.744 1.00 96.20 49 A 1 ATOM 371 N N . GLY A 1 50 ? 0.168 11.520 0.854 1.00 97.37 50 A 1 ATOM 372 C CA . GLY A 1 50 ? 0.063 12.775 1.621 1.00 97.11 50 A 1 ATOM 373 C C . GLY A 1 50 ? 1.359 13.170 2.343 1.00 97.37 50 A 1 ATOM 374 O O . GLY A 1 50 ? 1.542 14.325 2.719 1.00 95.81 50 A 1 ATOM 375 N N . TRP A 1 51 ? 2.297 12.221 2.504 1.00 96.65 51 A 1 ATOM 376 C CA . TRP A 1 51 ? 3.627 12.456 3.059 1.00 96.55 51 A 1 ATOM 377 C C . TRP A 1 51 ? 4.690 11.784 2.184 1.00 96.41 51 A 1 ATOM 378 O O . TRP A 1 51 ? 4.701 10.559 2.022 1.00 94.95 51 A 1 ATOM 379 C CB . TRP A 1 51 ? 3.668 11.956 4.505 1.00 94.99 51 A 1 ATOM 380 C CG . TRP A 1 51 ? 4.989 12.062 5.199 1.00 93.46 51 A 1 ATOM 381 C CD1 . TRP A 1 51 ? 5.873 13.083 5.077 1.00 89.70 51 A 1 ATOM 382 C CD2 . TRP A 1 51 ? 5.593 11.112 6.132 1.00 92.46 51 A 1 ATOM 383 N NE1 . TRP A 1 51 ? 6.982 12.824 5.865 1.00 88.39 51 A 1 ATOM 384 C CE2 . TRP A 1 51 ? 6.857 11.625 6.543 1.00 90.76 51 A 1 ATOM 385 C CE3 . TRP A 1 51 ? 5.197 9.873 6.678 1.00 87.46 51 A 1 ATOM 386 C CZ2 . TRP A 1 51 ? 7.687 10.945 7.446 1.00 87.81 51 A 1 ATOM 387 C CZ3 . TRP A 1 51 ? 6.014 9.188 7.584 1.00 87.17 51 A 1 ATOM 388 C CH2 . TRP A 1 51 ? 7.259 9.719 7.970 1.00 86.20 51 A 1 ATOM 389 N N . ASN A 1 52 ? 5.615 12.572 1.623 1.00 95.65 52 A 1 ATOM 390 C CA . ASN A 1 52 ? 6.562 12.124 0.588 1.00 93.83 52 A 1 ATOM 391 C C . ASN A 1 52 ? 8.053 12.315 0.923 1.00 92.58 52 A 1 ATOM 392 O O . ASN A 1 52 ? 8.919 12.121 0.067 1.00 84.81 52 A 1 ATOM 393 C CB . ASN A 1 52 ? 6.145 12.755 -0.752 1.00 90.74 52 A 1 ATOM 394 C CG . ASN A 1 52 ? 4.926 12.047 -1.311 1.00 84.21 52 A 1 ATOM 395 O OD1 . ASN A 1 52 ? 4.929 10.830 -1.427 1.00 76.69 52 A 1 ATOM 396 N ND2 . ASN A 1 52 ? 3.876 12.751 -1.636 1.00 75.48 52 A 1 ATOM 397 N N . GLY A 1 53 ? 8.383 12.658 2.177 1.00 93.98 53 A 1 ATOM 398 C CA . GLY A 1 53 ? 9.775 12.773 2.626 1.00 93.20 53 A 1 ATOM 399 C C . GLY A 1 53 ? 10.543 11.435 2.631 1.00 94.66 53 A 1 ATOM 400 O O . GLY A 1 53 ? 9.975 10.361 2.417 1.00 93.97 53 A 1 ATOM 401 N N . THR A 1 54 ? 11.848 11.490 2.920 1.00 95.48 54 A 1 ATOM 402 C CA . THR A 1 54 ? 12.723 10.300 2.964 1.00 96.11 54 A 1 ATOM 403 C C . THR A 1 54 ? 12.189 9.222 3.911 1.00 96.41 54 A 1 ATOM 404 O O . THR A 1 54 ? 12.143 8.049 3.541 1.00 95.79 54 A 1 ATOM 405 C CB . THR A 1 54 ? 14.148 10.705 3.375 1.00 95.58 54 A 1 ATOM 406 O OG1 . THR A 1 54 ? 14.576 11.733 2.514 1.00 88.65 54 A 1 ATOM 407 C CG2 . THR A 1 54 ? 15.155 9.564 3.268 1.00 86.83 54 A 1 ATOM 408 N N . LYS A 1 55 ? 11.693 9.618 5.088 1.00 95.58 55 A 1 ATOM 409 C CA . LYS A 1 55 ? 11.081 8.693 6.057 1.00 95.33 55 A 1 ATOM 410 C C . LYS A 1 55 ? 9.803 8.038 5.511 1.00 96.05 55 A 1 ATOM 411 O O . LYS A 1 55 ? 9.593 6.855 5.734 1.00 95.67 55 A 1 ATOM 412 C CB . LYS A 1 55 ? 10.796 9.410 7.386 1.00 94.43 55 A 1 ATOM 413 C CG . LYS A 1 55 ? 12.069 9.843 8.138 1.00 90.42 55 A 1 ATOM 414 C CD . LYS A 1 55 ? 11.723 10.421 9.525 1.00 85.46 55 A 1 ATOM 415 C CE . LYS A 1 55 ? 12.993 10.811 10.293 1.00 79.90 55 A 1 ATOM 416 N NZ . LYS A 1 55 ? 12.702 11.296 11.671 1.00 71.15 55 A 1 ATOM 417 N N . ALA A 1 56 ? 8.987 8.771 4.764 1.00 95.96 56 A 1 ATOM 418 C CA . ALA A 1 56 ? 7.783 8.228 4.135 1.00 96.19 56 A 1 ATOM 419 C C . ALA A 1 56 ? 8.114 7.205 3.040 1.00 96.55 56 A 1 ATOM 420 O O . ALA A 1 56 ? 7.467 6.165 2.960 1.00 96.55 56 A 1 ATOM 421 C CB . ALA A 1 56 ? 6.959 9.382 3.563 1.00 96.04 56 A 1 ATOM 422 N N . ARG A 1 57 ? 9.145 7.474 2.224 1.00 96.37 57 A 1 ATOM 423 C CA . ARG A 1 57 ? 9.632 6.511 1.223 1.00 96.31 57 A 1 ATOM 424 C C . ARG A 1 57 ? 10.146 5.231 1.875 1.00 96.68 57 A 1 ATOM 425 O O . ARG A 1 57 ? 9.735 4.154 1.464 1.00 96.48 57 A 1 ATOM 426 C CB . ARG A 1 57 ? 10.712 7.142 0.331 1.00 95.58 57 A 1 ATOM 427 C CG . ARG A 1 57 ? 10.126 8.198 -0.613 1.00 89.14 57 A 1 ATOM 428 C CD . ARG A 1 57 ? 11.155 8.632 -1.667 1.00 87.07 57 A 1 ATOM 429 N NE . ARG A 1 57 ? 12.260 9.426 -1.081 1.00 78.59 57 A 1 ATOM 430 C CZ . ARG A 1 57 ? 12.326 10.742 -1.006 1.00 70.22 57 A 1 ATOM 431 N NH1 . ARG A 1 57 ? 11.355 11.517 -1.416 1.00 63.36 57 A 1 ATOM 432 N NH2 . ARG A 1 57 ? 13.386 11.322 -0.522 1.00 60.58 57 A 1 ATOM 433 N N . ALA A 1 58 ? 10.959 5.356 2.925 1.00 96.50 58 A 1 ATOM 434 C CA . ALA A 1 58 ? 11.442 4.199 3.677 1.00 96.41 58 A 1 ATOM 435 C C . ALA A 1 58 ? 10.291 3.392 4.309 1.00 96.66 58 A 1 ATOM 436 O O . ALA A 1 58 ? 10.316 2.165 4.296 1.00 96.34 58 A 1 ATOM 437 C CB . ALA A 1 58 ? 12.428 4.698 4.742 1.00 96.17 58 A 1 ATOM 438 N N . LEU A 1 59 ? 9.260 4.067 4.821 1.00 96.93 59 A 1 ATOM 439 C CA . LEU A 1 59 ? 8.089 3.401 5.389 1.00 97.17 59 A 1 ATOM 440 C C . LEU A 1 59 ? 7.275 2.653 4.323 1.00 97.48 59 A 1 ATOM 441 O O . LEU A 1 59 ? 6.850 1.531 4.570 1.00 97.42 59 A 1 ATOM 442 C CB . LEU A 1 59 ? 7.247 4.442 6.140 1.00 97.20 59 A 1 ATOM 443 C CG . LEU A 1 59 ? 6.080 3.840 6.936 1.00 95.95 59 A 1 ATOM 444 C CD1 . LEU A 1 59 ? 6.558 2.873 8.020 1.00 94.81 59 A 1 ATOM 445 C CD2 . LEU A 1 59 ? 5.313 4.977 7.614 1.00 95.19 59 A 1 ATOM 446 N N . ARG A 1 60 ? 7.094 3.237 3.129 1.00 97.50 60 A 1 ATOM 447 C CA . ARG A 1 60 ? 6.460 2.539 1.998 1.00 97.69 60 A 1 ATOM 448 C C . ARG A 1 60 ? 7.248 1.308 1.569 1.00 97.74 60 A 1 ATOM 449 O O . ARG A 1 60 ? 6.630 0.287 1.295 1.00 97.64 60 A 1 ATOM 450 C CB . ARG A 1 60 ? 6.291 3.474 0.799 1.00 97.47 60 A 1 ATOM 451 C CG . ARG A 1 60 ? 5.144 4.463 1.008 1.00 96.20 60 A 1 ATOM 452 C CD . ARG A 1 60 ? 4.853 5.215 -0.285 1.00 95.35 60 A 1 ATOM 453 N NE . ARG A 1 60 ? 5.947 6.126 -0.690 1.00 91.88 60 A 1 ATOM 454 C CZ . ARG A 1 60 ? 6.021 7.414 -0.421 1.00 91.82 60 A 1 ATOM 455 N NH1 . ARG A 1 60 ? 5.194 8.011 0.381 1.00 83.54 60 A 1 ATOM 456 N NH2 . ARG A 1 60 ? 6.932 8.157 -0.975 1.00 85.50 60 A 1 ATOM 457 N N . GLN A 1 61 ? 8.582 1.390 1.552 1.00 96.96 61 A 1 ATOM 458 C CA . GLN A 1 61 ? 9.401 0.219 1.249 1.00 96.82 61 A 1 ATOM 459 C C . GLN A 1 61 ? 9.154 -0.893 2.269 1.00 97.09 61 A 1 ATOM 460 O O . GLN A 1 61 ? 8.833 -2.001 1.863 1.00 97.11 61 A 1 ATOM 461 C CB . GLN A 1 61 ? 10.885 0.606 1.167 1.00 96.48 61 A 1 ATOM 462 C CG . GLN A 1 61 ? 11.729 -0.550 0.595 1.00 92.70 61 A 1 ATOM 463 C CD . GLN A 1 61 ? 11.292 -0.923 -0.824 1.00 92.09 61 A 1 ATOM 464 O OE1 . GLN A 1 61 ? 11.157 -0.059 -1.680 1.00 87.71 61 A 1 ATOM 465 N NE2 . GLN A 1 61 ? 11.015 -2.172 -1.106 1.00 85.21 61 A 1 ATOM 466 N N . LYS A 1 62 ? 9.148 -0.584 3.572 1.00 97.33 62 A 1 ATOM 467 C CA . LYS A 1 62 ? 8.806 -1.570 4.612 1.00 97.26 62 A 1 ATOM 468 C C . LYS A 1 62 ? 7.424 -2.201 4.408 1.00 97.59 62 A 1 ATOM 469 O O . LYS A 1 62 ? 7.261 -3.384 4.651 1.00 97.33 62 A 1 ATOM 470 C CB . LYS A 1 62 ? 8.846 -0.925 6.000 1.00 96.96 62 A 1 ATOM 471 C CG . LYS A 1 62 ? 10.259 -0.562 6.453 1.00 93.40 62 A 1 ATOM 472 C CD . LYS A 1 62 ? 10.176 0.058 7.846 1.00 90.81 62 A 1 ATOM 473 C CE . LYS A 1 62 ? 11.571 0.332 8.403 1.00 85.33 62 A 1 ATOM 474 N NZ . LYS A 1 62 ? 11.489 0.634 9.857 1.00 76.61 62 A 1 ATOM 475 N N . MET A 1 63 ? 6.430 -1.421 3.972 1.00 97.53 63 A 1 ATOM 476 C CA . MET A 1 63 ? 5.096 -1.952 3.656 1.00 97.92 63 A 1 ATOM 477 C C . MET A 1 63 ? 5.137 -2.922 2.473 1.00 97.90 63 A 1 ATOM 478 O O . MET A 1 63 ? 4.447 -3.932 2.503 1.00 97.64 63 A 1 ATOM 479 C CB . MET A 1 63 ? 4.116 -0.815 3.337 1.00 98.16 63 A 1 ATOM 480 C CG . MET A 1 63 ? 3.777 0.061 4.542 1.00 97.94 63 A 1 ATOM 481 S SD . MET A 1 63 ? 2.841 1.556 4.094 1.00 97.38 63 A 1 ATOM 482 C CE . MET A 1 63 ? 2.510 2.172 5.759 1.00 94.86 63 A 1 ATOM 483 N N . ILE A 1 64 ? 5.924 -2.615 1.434 1.00 97.38 64 A 1 ATOM 484 C CA . ILE A 1 64 ? 6.112 -3.501 0.280 1.00 97.28 64 A 1 ATOM 485 C C . ILE A 1 64 ? 6.852 -4.772 0.709 1.00 97.14 64 A 1 ATOM 486 O O . ILE A 1 64 ? 6.398 -5.864 0.386 1.00 96.83 64 A 1 ATOM 487 C CB . ILE A 1 64 ? 6.839 -2.761 -0.868 1.00 97.13 64 A 1 ATOM 488 C CG1 . ILE A 1 64 ? 5.936 -1.647 -1.452 1.00 96.69 64 A 1 ATOM 489 C CG2 . ILE A 1 64 ? 7.247 -3.737 -1.988 1.00 96.44 64 A 1 ATOM 490 C CD1 . ILE A 1 64 ? 6.688 -0.648 -2.344 1.00 95.45 64 A 1 ATOM 491 N N . ASP A 1 65 ? 7.936 -4.628 1.477 1.00 97.28 65 A 1 ATOM 492 C CA . ASP A 1 65 ? 8.754 -5.744 1.958 1.00 97.05 65 A 1 ATOM 493 C C . ASP A 1 65 ? 7.941 -6.700 2.847 1.00 97.00 65 A 1 ATOM 494 O O . ASP A 1 65 ? 8.073 -7.914 2.719 1.00 96.38 65 A 1 ATOM 495 C CB . ASP A 1 65 ? 9.967 -5.214 2.749 1.00 96.75 65 A 1 ATOM 496 C CG . ASP A 1 65 ? 10.931 -4.315 1.962 1.00 95.78 65 A 1 ATOM 497 O OD1 . ASP A 1 65 ? 10.941 -4.350 0.714 1.00 93.47 65 A 1 ATOM 498 O OD2 . ASP A 1 65 ? 11.657 -3.537 2.630 1.00 93.45 65 A 1 ATOM 499 N N . GLU A 1 66 ? 7.057 -6.165 3.693 1.00 96.89 66 A 1 ATOM 500 C CA . GLU A 1 66 ? 6.151 -6.955 4.545 1.00 96.93 66 A 1 ATOM 501 C C . GLU A 1 66 ? 5.223 -7.849 3.714 1.00 97.31 66 A 1 ATOM 502 O O . GLU A 1 66 ? 5.021 -9.016 4.036 1.00 96.44 66 A 1 ATOM 503 C CB . GLU A 1 66 ? 5.328 -5.977 5.407 1.00 96.23 66 A 1 ATOM 504 C CG . GLU A 1 66 ? 4.433 -6.648 6.467 1.00 92.14 66 A 1 ATOM 505 C CD . GLU A 1 66 ? 5.202 -7.222 7.671 1.00 91.36 66 A 1 ATOM 506 O OE1 . GLU A 1 66 ? 4.702 -8.200 8.264 1.00 84.92 66 A 1 ATOM 507 O OE2 . GLU A 1 66 ? 6.232 -6.616 8.058 1.00 85.85 66 A 1 ATOM 508 N N . VAL A 1 67 ? 4.661 -7.311 2.629 1.00 97.22 67 A 1 ATOM 509 C CA . VAL A 1 67 ? 3.766 -8.057 1.721 1.00 97.29 67 A 1 ATOM 510 C C . VAL A 1 67 ? 4.551 -8.994 0.796 1.00 97.09 67 A 1 ATOM 511 O O . VAL A 1 67 ? 4.027 -10.017 0.349 1.00 96.27 67 A 1 ATOM 512 C CB . VAL A 1 67 ? 2.910 -7.072 0.892 1.00 97.35 67 A 1 ATOM 513 C CG1 . VAL A 1 67 ? 1.934 -7.781 -0.054 1.00 96.63 67 A 1 ATOM 514 C CG2 . VAL A 1 67 ? 2.071 -6.146 1.779 1.00 96.59 67 A 1 ATOM 515 N N . GLY A 1 68 ? 5.798 -8.646 0.503 1.00 97.05 68 A 1 ATOM 516 C CA . GLY A 1 68 ? 6.597 -9.208 -0.581 1.00 96.65 68 A 1 ATOM 517 C C . GLY A 1 68 ? 6.363 -8.448 -1.893 1.00 96.64 68 A 1 ATOM 518 O O . GLY A 1 68 ? 5.223 -8.260 -2.328 1.00 96.01 68 A 1 ATOM 519 N N . GLU A 1 69 ? 7.445 -8.008 -2.531 1.00 95.25 69 A 1 ATOM 520 C CA . GLU A 1 69 ? 7.389 -7.116 -3.701 1.00 94.86 69 A 1 ATOM 521 C C . GLU A 1 69 ? 6.561 -7.700 -4.855 1.00 95.29 69 A 1 ATOM 522 O O . GLU A 1 69 ? 5.694 -7.019 -5.404 1.00 94.89 69 A 1 ATOM 523 C CB . GLU A 1 69 ? 8.828 -6.793 -4.141 1.00 93.40 69 A 1 ATOM 524 C CG . GLU A 1 69 ? 8.867 -5.750 -5.275 1.00 84.51 69 A 1 ATOM 525 C CD . GLU A 1 69 ? 10.286 -5.289 -5.649 1.00 81.93 69 A 1 ATOM 526 O OE1 . GLU A 1 69 ? 10.381 -4.494 -6.613 1.00 75.13 69 A 1 ATOM 527 O OE2 . GLU A 1 69 ? 11.254 -5.695 -4.972 1.00 75.32 69 A 1 ATOM 528 N N . GLU A 1 70 ? 6.758 -8.978 -5.179 1.00 94.88 70 A 1 ATOM 529 C CA . GLU A 1 70 ? 6.017 -9.661 -6.247 1.00 94.77 70 A 1 ATOM 530 C C . GLU A 1 70 ? 4.512 -9.729 -5.942 1.00 95.48 70 A 1 ATOM 531 O O . GLU A 1 70 ? 3.676 -9.390 -6.786 1.00 95.17 70 A 1 ATOM 532 C CB . GLU A 1 70 ? 6.601 -11.072 -6.434 1.00 93.95 70 A 1 ATOM 533 C CG . GLU A 1 70 ? 5.979 -11.787 -7.646 1.00 84.25 70 A 1 ATOM 534 C CD . GLU A 1 70 ? 6.468 -13.230 -7.835 1.00 79.80 70 A 1 ATOM 535 O OE1 . GLU A 1 70 ? 5.922 -13.888 -8.753 1.00 72.48 70 A 1 ATOM 536 O OE2 . GLU A 1 70 ? 7.339 -13.679 -7.061 1.00 73.60 70 A 1 ATOM 537 N N . THR A 1 71 ? 4.163 -10.116 -4.712 1.00 95.90 71 A 1 ATOM 538 C CA . THR A 1 71 ? 2.766 -10.194 -4.258 1.00 96.22 71 A 1 ATOM 539 C C . THR A 1 71 ? 2.114 -8.817 -4.279 1.00 96.58 71 A 1 ATOM 540 O O . THR A 1 71 ? 1.007 -8.664 -4.803 1.00 96.27 71 A 1 ATOM 541 C CB . THR A 1 71 ? 2.688 -10.797 -2.848 1.00 96.04 71 A 1 ATOM 542 O OG1 . THR A 1 71 ? 3.223 -12.098 -2.876 1.00 94.70 71 A 1 ATOM 543 C CG2 . THR A 1 71 ? 1.253 -10.931 -2.341 1.00 94.57 71 A 1 ATOM 544 N N . PHE A 1 72 ? 2.814 -7.800 -3.760 1.00 96.69 72 A 1 ATOM 545 C CA . PHE A 1 72 ? 2.318 -6.425 -3.766 1.00 97.06 72 A 1 ATOM 546 C C . PHE A 1 72 ? 2.076 -5.934 -5.195 1.00 97.03 72 A 1 ATOM 547 O O . PHE A 1 72 ? 0.989 -5.445 -5.502 1.00 96.67 72 A 1 ATOM 548 C CB . PHE A 1 72 ? 3.300 -5.506 -3.021 1.00 97.06 72 A 1 ATOM 549 C CG . PHE A 1 72 ? 2.678 -4.197 -2.567 1.00 97.46 72 A 1 ATOM 550 C CD1 . PHE A 1 72 ? 2.248 -3.232 -3.496 1.00 96.99 72 A 1 ATOM 551 C CD2 . PHE A 1 72 ? 2.475 -3.967 -1.192 1.00 97.08 72 A 1 ATOM 552 C CE1 . PHE A 1 72 ? 1.586 -2.067 -3.058 1.00 96.87 72 A 1 ATOM 553 C CE2 . PHE A 1 72 ? 1.823 -2.799 -0.755 1.00 96.77 72 A 1 ATOM 554 C CZ . PHE A 1 72 ? 1.367 -1.857 -1.691 1.00 97.08 72 A 1 ATOM 555 N N . LEU A 1 73 ? 3.056 -6.107 -6.085 1.00 96.26 73 A 1 ATOM 556 C CA . LEU A 1 73 ? 2.966 -5.683 -7.482 1.00 95.93 73 A 1 ATOM 557 C C . LEU A 1 73 ? 1.807 -6.368 -8.211 1.00 96.17 73 A 1 ATOM 558 O O . LEU A 1 73 ? 1.059 -5.709 -8.936 1.00 96.20 73 A 1 ATOM 559 C CB . LEU A 1 73 ? 4.310 -5.969 -8.170 1.00 95.15 73 A 1 ATOM 560 C CG . LEU A 1 73 ? 4.353 -5.557 -9.654 1.00 91.16 73 A 1 ATOM 561 C CD1 . LEU A 1 73 ? 4.165 -4.053 -9.847 1.00 89.14 73 A 1 ATOM 562 C CD2 . LEU A 1 73 ? 5.697 -5.964 -10.252 1.00 89.02 73 A 1 ATOM 563 N N . ARG A 1 74 ? 1.615 -7.671 -7.994 1.00 95.76 74 A 1 ATOM 564 C CA . ARG A 1 74 ? 0.507 -8.434 -8.579 1.00 95.66 74 A 1 ATOM 565 C C . ARG A 1 74 ? -0.849 -7.876 -8.147 1.00 96.11 74 A 1 ATOM 566 O O . ARG A 1 74 ? -1.685 -7.580 -9.001 1.00 95.73 74 A 1 ATOM 567 C CB . ARG A 1 74 ? 0.676 -9.915 -8.211 1.00 95.03 74 A 1 ATOM 568 C CG . ARG A 1 74 ? -0.433 -10.783 -8.821 1.00 86.10 74 A 1 ATOM 569 C CD . ARG A 1 74 ? -0.232 -12.247 -8.421 1.00 81.83 74 A 1 ATOM 570 N NE . ARG A 1 74 ? -1.352 -13.082 -8.894 1.00 73.39 74 A 1 ATOM 571 C CZ . ARG A 1 74 ? -1.583 -14.337 -8.554 1.00 66.18 74 A 1 ATOM 572 N NH1 . ARG A 1 74 ? -0.792 -14.989 -7.745 1.00 59.21 74 A 1 ATOM 573 N NH2 . ARG A 1 74 ? -2.622 -14.965 -9.028 1.00 57.78 74 A 1 ATOM 574 N N . LEU A 1 75 ? -1.056 -7.706 -6.840 1.00 96.21 75 A 1 ATOM 575 C CA . LEU A 1 75 ? -2.316 -7.179 -6.297 1.00 96.14 75 A 1 ATOM 576 C C . LEU A 1 75 ? -2.572 -5.736 -6.744 1.00 96.50 75 A 1 ATOM 577 O O . LEU A 1 75 ? -3.676 -5.402 -7.173 1.00 96.39 75 A 1 ATOM 578 C CB . LEU A 1 75 ? -2.272 -7.263 -4.761 1.00 96.12 75 A 1 ATOM 579 C CG . LEU A 1 75 ? -2.297 -8.687 -4.180 1.00 94.96 75 A 1 ATOM 580 C CD1 . LEU A 1 75 ? -2.117 -8.612 -2.664 1.00 93.51 75 A 1 ATOM 581 C CD2 . LEU A 1 75 ? -3.614 -9.411 -4.472 1.00 93.52 75 A 1 ATOM 582 N N . TYR A 1 76 ? -1.532 -4.894 -6.703 1.00 96.47 76 A 1 ATOM 583 C CA . TYR A 1 76 ? -1.594 -3.494 -7.124 1.00 96.53 76 A 1 ATOM 584 C C . TYR A 1 76 ? -1.949 -3.355 -8.610 1.00 96.35 76 A 1 ATOM 585 O O . TYR A 1 76 ? -2.831 -2.576 -8.977 1.00 96.04 76 A 1 ATOM 586 C CB . TYR A 1 76 ? -0.239 -2.851 -6.802 1.00 96.48 76 A 1 ATOM 587 C CG . TYR A 1 76 ? -0.165 -1.381 -7.136 1.00 96.58 76 A 1 ATOM 588 C CD1 . TYR A 1 76 ? 0.361 -0.957 -8.370 1.00 95.72 76 A 1 ATOM 589 C CD2 . TYR A 1 76 ? -0.629 -0.432 -6.205 1.00 95.95 76 A 1 ATOM 590 C CE1 . TYR A 1 76 ? 0.416 0.413 -8.676 1.00 95.27 76 A 1 ATOM 591 C CE2 . TYR A 1 76 ? -0.572 0.937 -6.509 1.00 95.34 76 A 1 ATOM 592 C CZ . TYR A 1 76 ? -0.053 1.362 -7.747 1.00 95.43 76 A 1 ATOM 593 O OH . TYR A 1 76 ? -0.009 2.687 -8.047 1.00 94.33 76 A 1 ATOM 594 N N . THR A 1 77 ? -1.304 -4.147 -9.471 1.00 95.67 77 A 1 ATOM 595 C CA . THR A 1 77 ? -1.538 -4.120 -10.923 1.00 95.16 77 A 1 ATOM 596 C C . THR A 1 77 ? -2.937 -4.617 -11.272 1.00 95.00 77 A 1 ATOM 597 O O . THR A 1 77 ? -3.621 -3.987 -12.077 1.00 94.39 77 A 1 ATOM 598 C CB . THR A 1 77 ? -0.484 -4.953 -11.664 1.00 94.36 77 A 1 ATOM 599 O OG1 . THR A 1 77 ? 0.792 -4.437 -11.378 1.00 90.13 77 A 1 ATOM 600 C CG2 . THR A 1 77 ? -0.652 -4.897 -13.185 1.00 88.82 77 A 1 ATOM 601 N N . GLU A 1 78 ? -3.394 -5.701 -10.644 1.00 94.75 78 A 1 ATOM 602 C CA . GLU A 1 78 ? -4.756 -6.201 -10.861 1.00 94.36 78 A 1 ATOM 603 C C . GLU A 1 78 ? -5.803 -5.175 -10.419 1.00 94.70 78 A 1 ATOM 604 O O . GLU A 1 78 ? -6.758 -4.915 -11.153 1.00 94.06 78 A 1 ATOM 605 C CB . GLU A 1 78 ? -4.934 -7.549 -10.152 1.00 93.70 78 A 1 ATOM 606 C CG . GLU A 1 78 ? -6.334 -8.175 -10.315 1.00 84.83 78 A 1 ATOM 607 C CD . GLU A 1 78 ? -6.782 -8.420 -11.774 1.00 82.95 78 A 1 ATOM 608 O OE1 . GLU A 1 78 ? -8.002 -8.597 -12.001 1.00 75.61 78 A 1 ATOM 609 O OE2 . GLU A 1 78 ? -5.961 -8.410 -12.713 1.00 75.78 78 A 1 ATOM 610 N N . ARG A 1 79 ? -5.597 -4.516 -9.275 1.00 94.17 79 A 1 ATOM 611 C CA . ARG A 1 79 ? -6.496 -3.455 -8.809 1.00 93.98 79 A 1 ATOM 612 C C . ARG A 1 79 ? -6.543 -2.280 -9.784 1.00 94.36 79 A 1 ATOM 613 O O . ARG A 1 79 ? -7.635 -1.855 -10.142 1.00 93.87 79 A 1 ATOM 614 C CB . ARG A 1 79 ? -6.078 -3.019 -7.398 1.00 93.60 79 A 1 ATOM 615 C CG . ARG A 1 79 ? -7.055 -2.040 -6.742 1.00 89.76 79 A 1 ATOM 616 C CD . ARG A 1 79 ? -8.396 -2.691 -6.394 1.00 86.89 79 A 1 ATOM 617 N NE . ARG A 1 79 ? -9.235 -1.741 -5.634 1.00 83.89 79 A 1 ATOM 618 C CZ . ARG A 1 79 ? -10.411 -1.270 -6.009 1.00 80.67 79 A 1 ATOM 619 N NH1 . ARG A 1 79 ? -11.089 -1.768 -6.992 1.00 73.32 79 A 1 ATOM 620 N NH2 . ARG A 1 79 ? -10.911 -0.233 -5.422 1.00 73.21 79 A 1 ATOM 621 N N . LEU A 1 80 ? -5.384 -1.801 -10.269 1.00 94.01 80 A 1 ATOM 622 C CA . LEU A 1 80 ? -5.313 -0.749 -11.295 1.00 93.57 80 A 1 ATOM 623 C C . LEU A 1 80 ? -6.050 -1.132 -12.580 1.00 93.57 80 A 1 ATOM 624 O O . LEU A 1 80 ? -6.720 -0.291 -13.170 1.00 92.55 80 A 1 ATOM 625 C CB . LEU A 1 80 ? -3.847 -0.455 -11.654 1.00 92.85 80 A 1 ATOM 626 C CG . LEU A 1 80 ? -3.092 0.454 -10.680 1.00 88.31 80 A 1 ATOM 627 C CD1 . LEU A 1 80 ? -1.636 0.526 -11.134 1.00 85.88 80 A 1 ATOM 628 C CD2 . LEU A 1 80 ? -3.648 1.880 -10.678 1.00 86.10 80 A 1 ATOM 629 N N . ARG A 1 81 ? -5.925 -2.386 -13.022 1.00 93.74 81 A 1 ATOM 630 C CA . ARG A 1 81 ? -6.614 -2.894 -14.213 1.00 93.07 81 A 1 ATOM 631 C C . ARG A 1 81 ? -8.132 -2.875 -14.043 1.00 93.32 81 A 1 ATOM 632 O O . ARG A 1 81 ? -8.829 -2.554 -14.988 1.00 92.11 81 A 1 ATOM 633 C CB . ARG A 1 81 ? -6.094 -4.306 -14.516 1.00 92.06 81 A 1 ATOM 634 C CG . ARG A 1 81 ? -6.543 -4.833 -15.879 1.00 83.59 81 A 1 ATOM 635 C CD . ARG A 1 81 ? -6.134 -6.295 -16.057 1.00 81.54 81 A 1 ATOM 636 N NE . ARG A 1 81 ? -6.927 -7.206 -15.194 1.00 74.67 81 A 1 ATOM 637 C CZ . ARG A 1 81 ? -8.128 -7.688 -15.451 1.00 69.60 81 A 1 ATOM 638 N NH1 . ARG A 1 81 ? -8.784 -7.400 -16.542 1.00 63.37 81 A 1 ATOM 639 N NH2 . ARG A 1 81 ? -8.697 -8.479 -14.597 1.00 60.47 81 A 1 ATOM 640 N N . ARG A 1 82 ? -8.630 -3.217 -12.863 1.00 93.00 82 A 1 ATOM 641 C CA . ARG A 1 82 ? -10.071 -3.197 -12.540 1.00 92.59 82 A 1 ATOM 642 C C . ARG A 1 82 ? -10.640 -1.783 -12.433 1.00 92.68 82 A 1 ATOM 643 O O . ARG A 1 82 ? -11.765 -1.579 -12.850 1.00 89.95 82 A 1 ATOM 644 C CB . ARG A 1 82 ? -10.323 -3.962 -11.234 1.00 92.40 82 A 1 ATOM 645 C CG . ARG A 1 82 ? -10.027 -5.465 -11.333 1.00 88.76 82 A 1 ATOM 646 C CD . ARG A 1 82 ? -11.043 -6.209 -12.198 1.00 84.28 82 A 1 ATOM 647 N NE . ARG A 1 82 ? -10.693 -7.638 -12.252 1.00 79.55 82 A 1 ATOM 648 C CZ . ARG A 1 82 ? -11.448 -8.621 -12.688 1.00 73.65 82 A 1 ATOM 649 N NH1 . ARG A 1 82 ? -12.656 -8.421 -13.152 1.00 67.06 82 A 1 ATOM 650 N NH2 . ARG A 1 82 ? -10.984 -9.836 -12.661 1.00 67.19 82 A 1 ATOM 651 N N . GLU A 1 83 ? -9.862 -0.836 -11.915 1.00 89.60 83 A 1 ATOM 652 C CA . GLU A 1 83 ? -10.273 0.576 -11.850 1.00 88.15 83 A 1 ATOM 653 C C . GLU A 1 83 ? -10.304 1.259 -13.230 1.00 87.93 83 A 1 ATOM 654 O O . GLU A 1 83 ? -10.986 2.263 -13.406 1.00 83.49 83 A 1 ATOM 655 C CB . GLU A 1 83 ? -9.296 1.345 -10.943 1.00 86.96 83 A 1 ATOM 656 C CG . GLU A 1 83 ? -9.399 0.976 -9.457 1.00 82.36 83 A 1 ATOM 657 C CD . GLU A 1 83 ? -10.679 1.479 -8.772 1.00 80.76 83 A 1 ATOM 658 O OE1 . GLU A 1 83 ? -11.180 0.755 -7.866 1.00 73.87 83 A 1 ATOM 659 O OE2 . GLU A 1 83 ? -11.132 2.592 -9.090 1.00 74.81 83 A 1 ATOM 660 N N . ALA A 1 84 ? -9.536 0.749 -14.204 1.00 89.50 84 A 1 ATOM 661 C CA . ALA A 1 84 ? -9.460 1.297 -15.558 1.00 88.82 84 A 1 ATOM 662 C C . ALA A 1 84 ? -10.437 0.640 -16.555 1.00 89.31 84 A 1 ATOM 663 O O . ALA A 1 84 ? -10.449 1.043 -17.720 1.00 85.14 84 A 1 ATOM 664 C CB . ALA A 1 84 ? -8.002 1.183 -16.021 1.00 86.62 84 A 1 ATOM 665 N N . ALA A 1 85 ? -11.172 -0.390 -16.140 1.00 91.31 85 A 1 ATOM 666 C CA . ALA A 1 85 ? -12.137 -1.133 -16.963 1.00 90.59 85 A 1 ATOM 667 C C . ALA A 1 85 ? -13.557 -0.576 -16.800 1.00 87.12 85 A 1 ATOM 668 O O . ALA A 1 85 ? -14.279 -0.552 -17.823 1.00 80.50 85 A 1 ATOM 669 C CB . ALA A 1 85 ? -12.068 -2.615 -16.569 1.00 87.40 85 A 1 ATOM 670 O OXT . ALA A 1 85 ? -13.910 -0.224 -15.653 1.00 76.81 85 A 1 #