diff --git "a/data/mmcif/1a5x.cif" "b/data/mmcif/1a5x.cif" deleted file mode 100644--- "a/data/mmcif/1a5x.cif" +++ /dev/null @@ -1,3544 +0,0 @@ -data_1A5X -# -_entry.id 1A5X -# -_audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.392 -_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic -# -loop_ -_database_2.database_id -_database_2.database_code -_database_2.pdbx_database_accession -_database_2.pdbx_DOI -PDB 1A5X pdb_00001a5x 10.2210/pdb1a5x/pdb -WWPDB D_1000170432 ? ? -# -loop_ -_pdbx_audit_revision_history.ordinal -_pdbx_audit_revision_history.data_content_type -_pdbx_audit_revision_history.major_revision -_pdbx_audit_revision_history.minor_revision -_pdbx_audit_revision_history.revision_date -1 'Structure model' 1 0 1998-05-27 -2 'Structure model' 1 1 2008-03-24 -3 'Structure model' 1 2 2011-07-13 -4 'Structure model' 1 3 2023-08-02 -5 'Structure model' 1 4 2024-05-22 -# -_pdbx_audit_revision_details.ordinal 1 -_pdbx_audit_revision_details.revision_ordinal 1 -_pdbx_audit_revision_details.data_content_type 'Structure model' -_pdbx_audit_revision_details.provider repository -_pdbx_audit_revision_details.type 'Initial release' -_pdbx_audit_revision_details.description ? -_pdbx_audit_revision_details.details ? -# -loop_ -_pdbx_audit_revision_group.ordinal -_pdbx_audit_revision_group.revision_ordinal -_pdbx_audit_revision_group.data_content_type -_pdbx_audit_revision_group.group -1 2 'Structure model' 'Version format compliance' -2 3 'Structure model' 'Version format compliance' -3 4 'Structure model' 'Database references' -4 4 'Structure model' 'Derived calculations' -5 4 'Structure model' Other -6 4 'Structure model' 'Refinement description' -7 5 'Structure model' 'Data collection' -# -loop_ -_pdbx_audit_revision_category.ordinal -_pdbx_audit_revision_category.revision_ordinal -_pdbx_audit_revision_category.data_content_type -_pdbx_audit_revision_category.category -1 4 'Structure model' database_2 -2 4 'Structure model' pdbx_database_status -3 4 'Structure model' pdbx_initial_refinement_model -4 4 'Structure model' struct_ref_seq_dif -5 4 'Structure model' struct_site -6 5 'Structure model' chem_comp_atom -7 5 'Structure model' chem_comp_bond -# -loop_ -_pdbx_audit_revision_item.ordinal -_pdbx_audit_revision_item.revision_ordinal -_pdbx_audit_revision_item.data_content_type -_pdbx_audit_revision_item.item -1 4 'Structure model' '_database_2.pdbx_DOI' -2 4 'Structure model' '_database_2.pdbx_database_accession' -3 4 'Structure model' '_pdbx_database_status.process_site' -4 4 'Structure model' '_struct_ref_seq_dif.details' -5 4 'Structure model' '_struct_site.pdbx_auth_asym_id' -6 4 'Structure model' '_struct_site.pdbx_auth_comp_id' -7 4 'Structure model' '_struct_site.pdbx_auth_seq_id' -# -_pdbx_database_status.status_code REL -_pdbx_database_status.entry_id 1A5X -_pdbx_database_status.recvd_initial_deposition_date 1998-02-18 -_pdbx_database_status.deposit_site ? -_pdbx_database_status.process_site BNL -_pdbx_database_status.status_code_sf REL -_pdbx_database_status.status_code_mr ? -_pdbx_database_status.SG_entry ? -_pdbx_database_status.pdb_format_compatible Y -_pdbx_database_status.status_code_cs ? -_pdbx_database_status.status_code_nmr_data ? -_pdbx_database_status.methods_development_category ? -# -loop_ -_audit_author.name -_audit_author.pdbx_ordinal -'Lubkowski, J.' 1 -'Yang, F.' 2 -'Alexandratos, J.' 3 -'Wlodawer, A.' 4 -# -_citation.id primary -_citation.title -'Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.' -_citation.journal_abbrev Proc.Natl.Acad.Sci.USA -_citation.journal_volume 95 -_citation.page_first 4831 -_citation.page_last 4836 -_citation.year 1998 -_citation.journal_id_ASTM PNASA6 -_citation.country US -_citation.journal_id_ISSN 0027-8424 -_citation.journal_id_CSD 0040 -_citation.book_publisher ? -_citation.pdbx_database_id_PubMed 9560188 -_citation.pdbx_database_id_DOI 10.1073/pnas.95.9.4831 -# -loop_ -_citation_author.citation_id -_citation_author.name -_citation_author.ordinal -_citation_author.identifier_ORCID -primary 'Lubkowski, J.' 1 ? -primary 'Yang, F.' 2 ? -primary 'Alexandratos, J.' 3 ? -primary 'Wlodawer, A.' 4 ? -primary 'Zhao, H.' 5 ? -primary 'Burke Jr., T.R.' 6 ? -primary 'Neamati, N.' 7 ? -primary 'Pommier, Y.' 8 ? -primary 'Merkel, G.' 9 ? -primary 'Skalka, A.M.' 10 ? -# -loop_ -_entity.id -_entity.type -_entity.src_method -_entity.pdbx_description -_entity.formula_weight -_entity.pdbx_number_of_molecules -_entity.pdbx_ec -_entity.pdbx_mutation -_entity.pdbx_fragment -_entity.details -1 polymer man INTEGRASE 17398.922 1 2.7.7.49 ? 'CATALYTIC CORE DOMAIN' -'P03354 FRAGMENT OF POLYPROTEIN POL-RSVP' -2 non-polymer syn '4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID' 361.348 1 ? ? ? ? -3 water nat water 18.015 169 ? ? ? ? -# -_entity_poly.entity_id 1 -_entity_poly.type 'polypeptide(L)' -_entity_poly.nstd_linkage no -_entity_poly.nstd_monomer no -_entity_poly.pdbx_seq_one_letter_code -;PRGLGPLQIWQTDFTLEPRMAPRSWLAVTVDTASSAIVVTQHGRVTSVAAQHHWATAIAVLGRPKAIKTDNGSCFTSKST -REWLARWGIAHTTGIPGNSQGQAMVERANRLLKDKIRVLAEGDGFMKRIPTSKQGELLAKAMYALNHFERGENTKTNL -; -_entity_poly.pdbx_seq_one_letter_code_can -;PRGLGPLQIWQTDFTLEPRMAPRSWLAVTVDTASSAIVVTQHGRVTSVAAQHHWATAIAVLGRPKAIKTDNGSCFTSKST -REWLARWGIAHTTGIPGNSQGQAMVERANRLLKDKIRVLAEGDGFMKRIPTSKQGELLAKAMYALNHFERGENTKTNL -; -_entity_poly.pdbx_strand_id A -_entity_poly.pdbx_target_identifier ? -# -loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -2 '4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID' Y3 -3 water HOH -# -loop_ -_entity_poly_seq.entity_id -_entity_poly_seq.num -_entity_poly_seq.mon_id -_entity_poly_seq.hetero -1 1 PRO n -1 2 ARG n -1 3 GLY n -1 4 LEU n -1 5 GLY n -1 6 PRO n -1 7 LEU n -1 8 GLN n -1 9 ILE n -1 10 TRP n -1 11 GLN n -1 12 THR n -1 13 ASP n -1 14 PHE n -1 15 THR n -1 16 LEU n -1 17 GLU n -1 18 PRO n -1 19 ARG n -1 20 MET n -1 21 ALA n -1 22 PRO n -1 23 ARG n -1 24 SER n -1 25 TRP n -1 26 LEU n -1 27 ALA n -1 28 VAL n -1 29 THR n -1 30 VAL n -1 31 ASP n -1 32 THR n -1 33 ALA n -1 34 SER n -1 35 SER n -1 36 ALA n -1 37 ILE n -1 38 VAL n -1 39 VAL n -1 40 THR n -1 41 GLN n -1 42 HIS n -1 43 GLY n -1 44 ARG n -1 45 VAL n -1 46 THR n -1 47 SER n -1 48 VAL n -1 49 ALA n -1 50 ALA n -1 51 GLN n -1 52 HIS n -1 53 HIS n -1 54 TRP n -1 55 ALA n -1 56 THR n -1 57 ALA n -1 58 ILE n -1 59 ALA n -1 60 VAL n -1 61 LEU n -1 62 GLY n -1 63 ARG n -1 64 PRO n -1 65 LYS n -1 66 ALA n -1 67 ILE n -1 68 LYS n -1 69 THR n -1 70 ASP n -1 71 ASN n -1 72 GLY n -1 73 SER n -1 74 CYS n -1 75 PHE n -1 76 THR n -1 77 SER n -1 78 LYS n -1 79 SER n -1 80 THR n -1 81 ARG n -1 82 GLU n -1 83 TRP n -1 84 LEU n -1 85 ALA n -1 86 ARG n -1 87 TRP n -1 88 GLY n -1 89 ILE n -1 90 ALA n -1 91 HIS n -1 92 THR n -1 93 THR n -1 94 GLY n -1 95 ILE n -1 96 PRO n -1 97 GLY n -1 98 ASN n -1 99 SER n -1 100 GLN n -1 101 GLY n -1 102 GLN n -1 103 ALA n -1 104 MET n -1 105 VAL n -1 106 GLU n -1 107 ARG n -1 108 ALA n -1 109 ASN n -1 110 ARG n -1 111 LEU n -1 112 LEU n -1 113 LYS n -1 114 ASP n -1 115 LYS n -1 116 ILE n -1 117 ARG n -1 118 VAL n -1 119 LEU n -1 120 ALA n -1 121 GLU n -1 122 GLY n -1 123 ASP n -1 124 GLY n -1 125 PHE n -1 126 MET n -1 127 LYS n -1 128 ARG n -1 129 ILE n -1 130 PRO n -1 131 THR n -1 132 SER n -1 133 LYS n -1 134 GLN n -1 135 GLY n -1 136 GLU n -1 137 LEU n -1 138 LEU n -1 139 ALA n -1 140 LYS n -1 141 ALA n -1 142 MET n -1 143 TYR n -1 144 ALA n -1 145 LEU n -1 146 ASN n -1 147 HIS n -1 148 PHE n -1 149 GLU n -1 150 ARG n -1 151 GLY n -1 152 GLU n -1 153 ASN n -1 154 THR n -1 155 LYS n -1 156 THR n -1 157 ASN n -1 158 LEU n -# -_entity_src_gen.entity_id 1 -_entity_src_gen.pdbx_src_id 1 -_entity_src_gen.pdbx_alt_source_flag sample -_entity_src_gen.pdbx_seq_type ? -_entity_src_gen.pdbx_beg_seq_num ? -_entity_src_gen.pdbx_end_seq_num ? -_entity_src_gen.gene_src_common_name ? -_entity_src_gen.gene_src_genus Alpharetrovirus -_entity_src_gen.pdbx_gene_src_gene ? -_entity_src_gen.gene_src_species 'Rous sarcoma virus' -_entity_src_gen.gene_src_strain Schmidt-Ruppin -_entity_src_gen.gene_src_tissue ? -_entity_src_gen.gene_src_tissue_fraction ? -_entity_src_gen.gene_src_details ? -_entity_src_gen.pdbx_gene_src_fragment ? -_entity_src_gen.pdbx_gene_src_scientific_name 'Rous sarcoma virus (strain Schmidt-Ruppin)' -_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 11889 -_entity_src_gen.pdbx_gene_src_variant ? -_entity_src_gen.pdbx_gene_src_cell_line ? -_entity_src_gen.pdbx_gene_src_atcc ? -_entity_src_gen.pdbx_gene_src_organ ? -_entity_src_gen.pdbx_gene_src_organelle ? -_entity_src_gen.pdbx_gene_src_cell ? -_entity_src_gen.pdbx_gene_src_cellular_location ? -_entity_src_gen.host_org_common_name ? -_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' -_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 -_entity_src_gen.host_org_genus Escherichia -_entity_src_gen.pdbx_host_org_gene ? -_entity_src_gen.pdbx_host_org_organ ? -_entity_src_gen.host_org_species ? -_entity_src_gen.pdbx_host_org_tissue ? -_entity_src_gen.pdbx_host_org_tissue_fraction ? -_entity_src_gen.pdbx_host_org_strain ? -_entity_src_gen.pdbx_host_org_variant ? -_entity_src_gen.pdbx_host_org_cell_line ? -_entity_src_gen.pdbx_host_org_atcc ? -_entity_src_gen.pdbx_host_org_culture_collection ? -_entity_src_gen.pdbx_host_org_cell ? -_entity_src_gen.pdbx_host_org_organelle ? -_entity_src_gen.pdbx_host_org_cellular_location ? -_entity_src_gen.pdbx_host_org_vector_type ? -_entity_src_gen.pdbx_host_org_vector ? -_entity_src_gen.host_org_details ? -_entity_src_gen.expression_system_id ? -_entity_src_gen.plasmid_name 'PRC23IN(52-207)' -_entity_src_gen.plasmid_details ? -_entity_src_gen.pdbx_description 'SEE JRNL REFERENCE' -# -loop_ -_chem_comp.id -_chem_comp.type -_chem_comp.mon_nstd_flag -_chem_comp.name -_chem_comp.pdbx_synonyms -_chem_comp.formula -_chem_comp.formula_weight -ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 -ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 -ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 -ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 -CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 -GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 -GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 -GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 -HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 -HOH non-polymer . WATER ? 'H2 O' 18.015 -ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 -LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 -LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 -MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 -PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 -PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 -SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 -THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 -TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 -TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 -VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 -Y3 non-polymer . '4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID' ? 'C12 H11 N O8 S2' 361.348 -# -loop_ -_pdbx_poly_seq_scheme.asym_id -_pdbx_poly_seq_scheme.entity_id -_pdbx_poly_seq_scheme.seq_id -_pdbx_poly_seq_scheme.mon_id -_pdbx_poly_seq_scheme.ndb_seq_num -_pdbx_poly_seq_scheme.pdb_seq_num -_pdbx_poly_seq_scheme.auth_seq_num -_pdbx_poly_seq_scheme.pdb_mon_id -_pdbx_poly_seq_scheme.auth_mon_id -_pdbx_poly_seq_scheme.pdb_strand_id -_pdbx_poly_seq_scheme.pdb_ins_code -_pdbx_poly_seq_scheme.hetero -A 1 1 PRO 1 52 ? ? ? A . n -A 1 2 ARG 2 53 ? ? ? A . n -A 1 3 GLY 3 54 54 GLY GLY A . n -A 1 4 LEU 4 55 55 LEU LEU A . n -A 1 5 GLY 5 56 56 GLY GLY A . n -A 1 6 PRO 6 57 57 PRO PRO A . n -A 1 7 LEU 7 58 58 LEU LEU A . n -A 1 8 GLN 8 59 59 GLN GLN A . n -A 1 9 ILE 9 60 60 ILE ILE A . n -A 1 10 TRP 10 61 61 TRP TRP A . n -A 1 11 GLN 11 62 62 GLN GLN A . n -A 1 12 THR 12 63 63 THR THR A . n -A 1 13 ASP 13 64 64 ASP ASP A . n -A 1 14 PHE 14 65 65 PHE PHE A . n -A 1 15 THR 15 66 66 THR THR A . n -A 1 16 LEU 16 67 67 LEU LEU A . n -A 1 17 GLU 17 68 68 GLU GLU A . n -A 1 18 PRO 18 69 69 PRO PRO A . n -A 1 19 ARG 19 70 70 ARG ARG A . n -A 1 20 MET 20 71 71 MET MET A . n -A 1 21 ALA 21 72 72 ALA ALA A . n -A 1 22 PRO 22 73 73 PRO PRO A . n -A 1 23 ARG 23 74 74 ARG ARG A . n -A 1 24 SER 24 75 75 SER SER A . n -A 1 25 TRP 25 76 76 TRP TRP A . n -A 1 26 LEU 26 77 77 LEU LEU A . n -A 1 27 ALA 27 78 78 ALA ALA A . n -A 1 28 VAL 28 79 79 VAL VAL A . n -A 1 29 THR 29 80 80 THR THR A . n -A 1 30 VAL 30 81 81 VAL VAL A . n -A 1 31 ASP 31 82 82 ASP ASP A . n -A 1 32 THR 32 83 83 THR THR A . n -A 1 33 ALA 33 84 84 ALA ALA A . n -A 1 34 SER 34 85 85 SER SER A . n -A 1 35 SER 35 86 86 SER SER A . n -A 1 36 ALA 36 87 87 ALA ALA A . n -A 1 37 ILE 37 88 88 ILE ILE A . n -A 1 38 VAL 38 89 89 VAL VAL A . n -A 1 39 VAL 39 90 90 VAL VAL A . n -A 1 40 THR 40 91 91 THR THR A . n -A 1 41 GLN 41 92 92 GLN GLN A . n -A 1 42 HIS 42 93 93 HIS HIS A . n -A 1 43 GLY 43 94 94 GLY GLY A . n -A 1 44 ARG 44 95 95 ARG ARG A . n -A 1 45 VAL 45 96 96 VAL VAL A . n -A 1 46 THR 46 97 97 THR THR A . n -A 1 47 SER 47 98 98 SER SER A . n -A 1 48 VAL 48 99 99 VAL VAL A . n -A 1 49 ALA 49 100 100 ALA ALA A . n -A 1 50 ALA 50 101 101 ALA ALA A . n -A 1 51 GLN 51 102 102 GLN GLN A . n -A 1 52 HIS 52 103 103 HIS HIS A . n -A 1 53 HIS 53 104 104 HIS HIS A . n -A 1 54 TRP 54 105 105 TRP TRP A . n -A 1 55 ALA 55 106 106 ALA ALA A . n -A 1 56 THR 56 107 107 THR THR A . n -A 1 57 ALA 57 108 108 ALA ALA A . n -A 1 58 ILE 58 109 109 ILE ILE A . n -A 1 59 ALA 59 110 110 ALA ALA A . n -A 1 60 VAL 60 111 111 VAL VAL A . n -A 1 61 LEU 61 112 112 LEU LEU A . n -A 1 62 GLY 62 113 113 GLY GLY A . n -A 1 63 ARG 63 114 114 ARG ARG A . n -A 1 64 PRO 64 115 115 PRO PRO A . n -A 1 65 LYS 65 116 116 LYS LYS A . n -A 1 66 ALA 66 117 117 ALA ALA A . n -A 1 67 ILE 67 118 118 ILE ILE A . n -A 1 68 LYS 68 119 119 LYS LYS A . n -A 1 69 THR 69 120 120 THR THR A . n -A 1 70 ASP 70 121 121 ASP ASP A . n -A 1 71 ASN 71 122 122 ASN ASN A . n -A 1 72 GLY 72 123 123 GLY GLY A . n -A 1 73 SER 73 124 124 SER SER A . n -A 1 74 CYS 74 125 125 CYS CYS A . n -A 1 75 PHE 75 126 126 PHE PHE A . n -A 1 76 THR 76 127 127 THR THR A . n -A 1 77 SER 77 128 128 SER SER A . n -A 1 78 LYS 78 129 129 LYS LYS A . n -A 1 79 SER 79 130 130 SER SER A . n -A 1 80 THR 80 131 131 THR THR A . n -A 1 81 ARG 81 132 132 ARG ARG A . n -A 1 82 GLU 82 133 133 GLU GLU A . n -A 1 83 TRP 83 134 134 TRP TRP A . n -A 1 84 LEU 84 135 135 LEU LEU A . n -A 1 85 ALA 85 136 136 ALA ALA A . n -A 1 86 ARG 86 137 137 ARG ARG A . n -A 1 87 TRP 87 138 138 TRP TRP A . n -A 1 88 GLY 88 139 139 GLY GLY A . n -A 1 89 ILE 89 140 140 ILE ILE A . n -A 1 90 ALA 90 141 141 ALA ALA A . n -A 1 91 HIS 91 142 142 HIS HIS A . n -A 1 92 THR 92 143 143 THR THR A . n -A 1 93 THR 93 144 144 THR THR A . n -A 1 94 GLY 94 145 145 GLY GLY A . n -A 1 95 ILE 95 146 146 ILE ILE A . n -A 1 96 PRO 96 147 147 PRO PRO A . n -A 1 97 GLY 97 148 148 GLY GLY A . n -A 1 98 ASN 98 149 149 ASN ASN A . n -A 1 99 SER 99 150 150 SER SER A . n -A 1 100 GLN 100 151 151 GLN GLN A . n -A 1 101 GLY 101 152 152 GLY GLY A . n -A 1 102 GLN 102 153 153 GLN GLN A . n -A 1 103 ALA 103 154 154 ALA ALA A . n -A 1 104 MET 104 155 155 MET MET A . n -A 1 105 VAL 105 156 156 VAL VAL A . n -A 1 106 GLU 106 157 157 GLU GLU A . n -A 1 107 ARG 107 158 158 ARG ARG A . n -A 1 108 ALA 108 159 159 ALA ALA A . n -A 1 109 ASN 109 160 160 ASN ASN A . n -A 1 110 ARG 110 161 161 ARG ARG A . n -A 1 111 LEU 111 162 162 LEU LEU A . n -A 1 112 LEU 112 163 163 LEU LEU A . n -A 1 113 LYS 113 164 164 LYS LYS A . n -A 1 114 ASP 114 165 165 ASP ASP A . n -A 1 115 LYS 115 166 166 LYS LYS A . n -A 1 116 ILE 116 167 167 ILE ILE A . n -A 1 117 ARG 117 168 168 ARG ARG A . n -A 1 118 VAL 118 169 169 VAL VAL A . n -A 1 119 LEU 119 170 170 LEU LEU A . n -A 1 120 ALA 120 171 171 ALA ALA A . n -A 1 121 GLU 121 172 172 GLU GLU A . n -A 1 122 GLY 122 173 173 GLY GLY A . n -A 1 123 ASP 123 174 174 ASP ASP A . n -A 1 124 GLY 124 175 175 GLY GLY A . n -A 1 125 PHE 125 176 176 PHE PHE A . n -A 1 126 MET 126 177 177 MET MET A . n -A 1 127 LYS 127 178 178 LYS LYS A . n -A 1 128 ARG 128 179 179 ARG ARG A . n -A 1 129 ILE 129 180 180 ILE ILE A . n -A 1 130 PRO 130 181 181 PRO PRO A . n -A 1 131 THR 131 182 182 THR THR A . n -A 1 132 SER 132 183 183 SER SER A . n -A 1 133 LYS 133 184 184 LYS LYS A . n -A 1 134 GLN 134 185 185 GLN GLN A . n -A 1 135 GLY 135 186 186 GLY GLY A . n -A 1 136 GLU 136 187 187 GLU GLU A . n -A 1 137 LEU 137 188 188 LEU LEU A . n -A 1 138 LEU 138 189 189 LEU LEU A . n -A 1 139 ALA 139 190 190 ALA ALA A . n -A 1 140 LYS 140 191 191 LYS LYS A . n -A 1 141 ALA 141 192 192 ALA ALA A . n -A 1 142 MET 142 193 193 MET MET A . n -A 1 143 TYR 143 194 194 TYR TYR A . n -A 1 144 ALA 144 195 195 ALA ALA A . n -A 1 145 LEU 145 196 196 LEU LEU A . n -A 1 146 ASN 146 197 197 ASN ASN A . n -A 1 147 HIS 147 198 198 HIS HIS A . n -A 1 148 PHE 148 199 199 PHE PHE A . n -A 1 149 GLU 149 200 ? ? ? A . n -A 1 150 ARG 150 201 ? ? ? A . n -A 1 151 GLY 151 202 ? ? ? A . n -A 1 152 GLU 152 203 ? ? ? A . n -A 1 153 ASN 153 204 ? ? ? A . n -A 1 154 THR 154 205 ? ? ? A . n -A 1 155 LYS 155 206 ? ? ? A . n -A 1 156 THR 156 207 ? ? ? A . n -A 1 157 ASN 157 208 ? ? ? A . n -A 1 158 LEU 158 209 ? ? ? A . n -# -loop_ -_pdbx_nonpoly_scheme.asym_id -_pdbx_nonpoly_scheme.entity_id -_pdbx_nonpoly_scheme.mon_id -_pdbx_nonpoly_scheme.ndb_seq_num -_pdbx_nonpoly_scheme.pdb_seq_num -_pdbx_nonpoly_scheme.auth_seq_num -_pdbx_nonpoly_scheme.pdb_mon_id -_pdbx_nonpoly_scheme.auth_mon_id -_pdbx_nonpoly_scheme.pdb_strand_id -_pdbx_nonpoly_scheme.pdb_ins_code -B 2 Y3 1 1 1 Y3 Y3 A . -C 3 HOH 1 210 2 HOH HOH A . -C 3 HOH 2 211 3 HOH HOH A . -C 3 HOH 3 212 4 HOH HOH A . -C 3 HOH 4 213 5 HOH HOH A . -C 3 HOH 5 214 6 HOH HOH A . -C 3 HOH 6 215 7 HOH HOH A . -C 3 HOH 7 216 8 HOH HOH A . -C 3 HOH 8 217 9 HOH HOH A . -C 3 HOH 9 218 10 HOH HOH A . -C 3 HOH 10 219 11 HOH HOH A . -C 3 HOH 11 220 12 HOH HOH A . -C 3 HOH 12 221 13 HOH HOH A . -C 3 HOH 13 222 14 HOH HOH A . -C 3 HOH 14 223 15 HOH HOH A . -C 3 HOH 15 224 16 HOH HOH A . -C 3 HOH 16 225 17 HOH HOH A . -C 3 HOH 17 226 18 HOH HOH A . -C 3 HOH 18 227 19 HOH HOH A . -C 3 HOH 19 228 20 HOH HOH A . -C 3 HOH 20 229 21 HOH HOH A . -C 3 HOH 21 230 22 HOH HOH A . -C 3 HOH 22 231 23 HOH HOH A . -C 3 HOH 23 232 24 HOH HOH A . -C 3 HOH 24 233 25 HOH HOH A . -C 3 HOH 25 234 26 HOH HOH A . -C 3 HOH 26 235 27 HOH HOH A . -C 3 HOH 27 236 28 HOH HOH A . -C 3 HOH 28 237 29 HOH HOH A . -C 3 HOH 29 238 30 HOH HOH A . -C 3 HOH 30 239 31 HOH HOH A . -C 3 HOH 31 240 32 HOH HOH A . -C 3 HOH 32 241 33 HOH HOH A . -C 3 HOH 33 242 34 HOH HOH A . -C 3 HOH 34 243 35 HOH HOH A . -C 3 HOH 35 244 36 HOH HOH A . -C 3 HOH 36 245 37 HOH HOH A . -C 3 HOH 37 246 38 HOH HOH A . -C 3 HOH 38 247 39 HOH HOH A . -C 3 HOH 39 248 40 HOH HOH A . -C 3 HOH 40 249 41 HOH HOH A . -C 3 HOH 41 250 42 HOH HOH A . -C 3 HOH 42 251 43 HOH HOH A . -C 3 HOH 43 252 44 HOH HOH A . -C 3 HOH 44 253 45 HOH HOH A . -C 3 HOH 45 254 46 HOH HOH A . -C 3 HOH 46 255 47 HOH HOH A . -C 3 HOH 47 256 48 HOH HOH A . -C 3 HOH 48 257 49 HOH HOH A . -C 3 HOH 49 258 50 HOH HOH A . -C 3 HOH 50 259 51 HOH HOH A . -C 3 HOH 51 260 52 HOH HOH A . -C 3 HOH 52 261 53 HOH HOH A . -C 3 HOH 53 262 54 HOH HOH A . -C 3 HOH 54 263 55 HOH HOH A . -C 3 HOH 55 264 56 HOH HOH A . -C 3 HOH 56 265 57 HOH HOH A . -C 3 HOH 57 266 58 HOH HOH A . -C 3 HOH 58 267 59 HOH HOH A . -C 3 HOH 59 268 60 HOH HOH A . -C 3 HOH 60 269 61 HOH HOH A . -C 3 HOH 61 270 62 HOH HOH A . -C 3 HOH 62 271 63 HOH HOH A . -C 3 HOH 63 272 64 HOH HOH A . -C 3 HOH 64 273 65 HOH HOH A . -C 3 HOH 65 274 66 HOH HOH A . -C 3 HOH 66 275 67 HOH HOH A . -C 3 HOH 67 276 68 HOH HOH A . -C 3 HOH 68 277 69 HOH HOH A . -C 3 HOH 69 278 70 HOH HOH A . -C 3 HOH 70 279 71 HOH HOH A . -C 3 HOH 71 280 72 HOH HOH A . -C 3 HOH 72 281 73 HOH HOH A . -C 3 HOH 73 282 74 HOH HOH A . -C 3 HOH 74 283 75 HOH HOH A . -C 3 HOH 75 284 76 HOH HOH A . -C 3 HOH 76 285 77 HOH HOH A . -C 3 HOH 77 286 78 HOH HOH A . -C 3 HOH 78 287 79 HOH HOH A . -C 3 HOH 79 288 80 HOH HOH A . -C 3 HOH 80 289 81 HOH HOH A . -C 3 HOH 81 290 82 HOH HOH A . -C 3 HOH 82 291 83 HOH HOH A . -C 3 HOH 83 292 84 HOH HOH A . -C 3 HOH 84 293 85 HOH HOH A . -C 3 HOH 85 294 86 HOH HOH A . -C 3 HOH 86 295 87 HOH HOH A . -C 3 HOH 87 296 88 HOH HOH A . -C 3 HOH 88 297 89 HOH HOH A . -C 3 HOH 89 298 90 HOH HOH A . -C 3 HOH 90 299 91 HOH HOH A . -C 3 HOH 91 300 92 HOH HOH A . -C 3 HOH 92 301 93 HOH HOH A . -C 3 HOH 93 302 94 HOH HOH A . -C 3 HOH 94 303 95 HOH HOH A . -C 3 HOH 95 304 96 HOH HOH A . -C 3 HOH 96 305 97 HOH HOH A . -C 3 HOH 97 306 98 HOH HOH A . -C 3 HOH 98 307 99 HOH HOH A . -C 3 HOH 99 308 100 HOH HOH A . -C 3 HOH 100 309 101 HOH HOH A . -C 3 HOH 101 310 102 HOH HOH A . -C 3 HOH 102 311 103 HOH HOH A . -C 3 HOH 103 312 104 HOH HOH A . -C 3 HOH 104 313 105 HOH HOH A . -C 3 HOH 105 314 106 HOH HOH A . -C 3 HOH 106 315 107 HOH HOH A . -C 3 HOH 107 316 108 HOH HOH A . -C 3 HOH 108 317 109 HOH HOH A . -C 3 HOH 109 318 110 HOH HOH A . -C 3 HOH 110 319 111 HOH HOH A . -C 3 HOH 111 320 112 HOH HOH A . -C 3 HOH 112 321 113 HOH HOH A . -C 3 HOH 113 322 114 HOH HOH A . -C 3 HOH 114 323 115 HOH HOH A . -C 3 HOH 115 324 116 HOH HOH A . -C 3 HOH 116 325 117 HOH HOH A . -C 3 HOH 117 326 118 HOH HOH A . -C 3 HOH 118 327 119 HOH HOH A . -C 3 HOH 119 328 120 HOH HOH A . -C 3 HOH 120 329 121 HOH HOH A . -C 3 HOH 121 330 122 HOH HOH A . -C 3 HOH 122 331 123 HOH HOH A . -C 3 HOH 123 332 124 HOH HOH A . -C 3 HOH 124 333 125 HOH HOH A . -C 3 HOH 125 334 126 HOH HOH A . -C 3 HOH 126 335 127 HOH HOH A . -C 3 HOH 127 336 128 HOH HOH A . -C 3 HOH 128 337 129 HOH HOH A . -C 3 HOH 129 338 130 HOH HOH A . -C 3 HOH 130 339 131 HOH HOH A . -C 3 HOH 131 340 132 HOH HOH A . -C 3 HOH 132 341 133 HOH HOH A . -C 3 HOH 133 342 134 HOH HOH A . -C 3 HOH 134 343 135 HOH HOH A . -C 3 HOH 135 344 136 HOH HOH A . -C 3 HOH 136 345 137 HOH HOH A . -C 3 HOH 137 346 138 HOH HOH A . -C 3 HOH 138 347 139 HOH HOH A . -C 3 HOH 139 348 140 HOH HOH A . -C 3 HOH 140 349 141 HOH HOH A . -C 3 HOH 141 350 142 HOH HOH A . -C 3 HOH 142 351 143 HOH HOH A . -C 3 HOH 143 352 144 HOH HOH A . -C 3 HOH 144 353 145 HOH HOH A . -C 3 HOH 145 354 146 HOH HOH A . -C 3 HOH 146 355 147 HOH HOH A . -C 3 HOH 147 356 148 HOH HOH A . -C 3 HOH 148 357 149 HOH HOH A . -C 3 HOH 149 358 150 HOH HOH A . -C 3 HOH 150 359 151 HOH HOH A . -C 3 HOH 151 360 152 HOH HOH A . -C 3 HOH 152 361 153 HOH HOH A . -C 3 HOH 153 362 154 HOH HOH A . -C 3 HOH 154 363 155 HOH HOH A . -C 3 HOH 155 364 156 HOH HOH A . -C 3 HOH 156 365 157 HOH HOH A . -C 3 HOH 157 366 158 HOH HOH A . -C 3 HOH 158 367 159 HOH HOH A . -C 3 HOH 159 368 160 HOH HOH A . -C 3 HOH 160 369 161 HOH HOH A . -C 3 HOH 161 370 162 HOH HOH A . -C 3 HOH 162 371 163 HOH HOH A . -C 3 HOH 163 372 164 HOH HOH A . -C 3 HOH 164 373 165 HOH HOH A . -C 3 HOH 165 374 166 HOH HOH A . -C 3 HOH 166 375 167 HOH HOH A . -C 3 HOH 167 376 168 HOH HOH A . -C 3 HOH 168 377 169 HOH HOH A . -C 3 HOH 169 378 170 HOH HOH A . -# -loop_ -_software.name -_software.classification -_software.version -_software.citation_id -_software.pdbx_ordinal -X-PLOR 'model building' 3.1 ? 1 -X-PLOR refinement 3.1 ? 2 -DENZO 'data reduction' . ? 3 -SCALEPACK 'data scaling' . ? 4 -X-PLOR phasing 3.1 ? 5 -# -_cell.entry_id 1A5X -_cell.length_a 66.443 -_cell.length_b 66.443 -_cell.length_c 81.282 -_cell.angle_alpha 90.00 -_cell.angle_beta 90.00 -_cell.angle_gamma 90.00 -_cell.Z_PDB 8 -_cell.pdbx_unique_axis ? -# -_symmetry.entry_id 1A5X -_symmetry.space_group_name_H-M 'P 43 21 2' -_symmetry.pdbx_full_space_group_name_H-M ? -_symmetry.cell_setting ? -_symmetry.Int_Tables_number 96 -# -_exptl.entry_id 1A5X -_exptl.method 'X-RAY DIFFRACTION' -_exptl.crystals_number 1 -# -_exptl_crystal.id 1 -_exptl_crystal.density_meas ? -_exptl_crystal.density_Matthews 2.52 -_exptl_crystal.density_percent_sol 38. -_exptl_crystal.description ? -# -_exptl_crystal_grow.crystal_id 1 -_exptl_crystal_grow.method ? -_exptl_crystal_grow.temp ? -_exptl_crystal_grow.temp_details ? -_exptl_crystal_grow.pH 7.5 -_exptl_crystal_grow.pdbx_pH_range ? -_exptl_crystal_grow.pdbx_details '20% PEG 4000, 10% ISOPROPANOL, 0.1M HEPES, PH 7.5' -# -_diffrn.id 1 -_diffrn.ambient_temp 295 -_diffrn.ambient_temp_details ? -_diffrn.crystal_id 1 -# -_diffrn_detector.diffrn_id 1 -_diffrn_detector.detector 'IMAGE PLATE' -_diffrn_detector.type MACSCIENCE -_diffrn_detector.pdbx_collection_date 1997-08-17 -_diffrn_detector.details MIRRORS -# -_diffrn_radiation.diffrn_id 1 -_diffrn_radiation.wavelength_id 1 -_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M -_diffrn_radiation.monochromator 'DOUBLE CRYSTAL SI(111)' -_diffrn_radiation.pdbx_diffrn_protocol ? -_diffrn_radiation.pdbx_scattering_type x-ray -# -_diffrn_radiation_wavelength.id 1 -_diffrn_radiation_wavelength.wavelength 1.5418 -_diffrn_radiation_wavelength.wt 1.0 -# -_diffrn_source.diffrn_id 1 -_diffrn_source.source 'ROTATING ANODE' -_diffrn_source.type 'ENRAF-NONIUS FR591' -_diffrn_source.pdbx_synchrotron_site ? -_diffrn_source.pdbx_synchrotron_beamline ? -_diffrn_source.pdbx_wavelength 1.5418 -_diffrn_source.pdbx_wavelength_list ? -# -_reflns.entry_id 1A5X -_reflns.observed_criterion_sigma_I -3.0 -_reflns.observed_criterion_sigma_F ? -_reflns.d_resolution_low 20.0 -_reflns.d_resolution_high 1.9 -_reflns.number_obs 14942 -_reflns.number_all ? -_reflns.percent_possible_obs 99.9 -_reflns.pdbx_Rmerge_I_obs ? -_reflns.pdbx_Rsym_value 0.0580000 -_reflns.pdbx_netI_over_sigmaI 16.6 -_reflns.B_iso_Wilson_estimate ? -_reflns.pdbx_redundancy 7.72 -_reflns.pdbx_diffrn_id 1 -_reflns.pdbx_ordinal 1 -# -_reflns_shell.d_res_high 1.9 -_reflns_shell.d_res_low 1.97 -_reflns_shell.percent_possible_all 99.6 -_reflns_shell.Rmerge_I_obs ? -_reflns_shell.pdbx_Rsym_value 0.3730000 -_reflns_shell.meanI_over_sigI_obs ? -_reflns_shell.pdbx_redundancy ? -_reflns_shell.pdbx_diffrn_id ? -_reflns_shell.pdbx_ordinal 1 -# -_refine.entry_id 1A5X -_refine.ls_number_reflns_obs 13681 -_refine.ls_number_reflns_all ? -_refine.pdbx_ls_sigma_I ? -_refine.pdbx_ls_sigma_F 2.0 -_refine.pdbx_data_cutoff_high_absF 100000. -_refine.pdbx_data_cutoff_low_absF 0.1 -_refine.pdbx_data_cutoff_high_rms_absF ? -_refine.ls_d_res_low 8.0 -_refine.ls_d_res_high 1.9 -_refine.ls_percent_reflns_obs 93.3 -_refine.ls_R_factor_obs 0.1550000 -_refine.ls_R_factor_all ? -_refine.ls_R_factor_R_work 0.1550000 -_refine.ls_R_factor_R_free 0.2120000 -_refine.ls_R_factor_R_free_error ? -_refine.ls_R_factor_R_free_error_details ? -_refine.ls_percent_reflns_R_free 10. -_refine.ls_number_reflns_R_free 1351 -_refine.ls_number_parameters ? -_refine.ls_number_restraints ? -_refine.occupancy_min ? -_refine.occupancy_max ? -_refine.B_iso_mean 30.26 -_refine.aniso_B[1][1] ? -_refine.aniso_B[2][2] ? -_refine.aniso_B[3][3] ? -_refine.aniso_B[1][2] ? -_refine.aniso_B[1][3] ? -_refine.aniso_B[2][3] ? -_refine.solvent_model_details ? -_refine.solvent_model_param_ksol ? -_refine.solvent_model_param_bsol ? -_refine.pdbx_ls_cross_valid_method 'FREE R' -_refine.details -;ATOMIC OCCUPANCIES OF DISORDERED ATOMS ARE SET TO 0.00 IN -THE COORDINATES. -; -_refine.pdbx_starting_model 'PDB ENTRY 1ASV' -_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' -_refine.pdbx_isotropic_thermal_model ? -_refine.pdbx_stereochemistry_target_values ? -_refine.pdbx_stereochem_target_val_spec_case ? -_refine.pdbx_R_Free_selection_details RANDOM -_refine.pdbx_overall_ESU_R ? -_refine.pdbx_overall_ESU_R_Free ? -_refine.overall_SU_ML ? -_refine.overall_SU_B ? -_refine.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine.pdbx_diffrn_id 1 -_refine.pdbx_TLS_residual_ADP_flag ? -_refine.correlation_coeff_Fo_to_Fc ? -_refine.correlation_coeff_Fo_to_Fc_free ? -_refine.pdbx_solvent_vdw_probe_radii ? -_refine.pdbx_solvent_ion_probe_radii ? -_refine.pdbx_solvent_shrinkage_radii ? -_refine.pdbx_overall_phase_error ? -_refine.overall_SU_R_Cruickshank_DPI ? -_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? -_refine.pdbx_overall_SU_R_Blow_DPI ? -_refine.pdbx_overall_SU_R_free_Blow_DPI ? -# -_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine_hist.cycle_id LAST -_refine_hist.pdbx_number_atoms_protein 1130 -_refine_hist.pdbx_number_atoms_nucleic_acid 0 -_refine_hist.pdbx_number_atoms_ligand 23 -_refine_hist.number_atoms_solvent 169 -_refine_hist.number_atoms_total 1322 -_refine_hist.d_res_high 1.9 -_refine_hist.d_res_low 8.0 -# -loop_ -_refine_ls_restr.type -_refine_ls_restr.dev_ideal -_refine_ls_restr.dev_ideal_target -_refine_ls_restr.weight -_refine_ls_restr.number -_refine_ls_restr.pdbx_refine_id -_refine_ls_restr.pdbx_restraint_function -x_bond_d 0.012 ? ? ? 'X-RAY DIFFRACTION' ? -x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? -x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_deg 1.67 ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? -x_dihedral_angle_d 23.37 ? ? ? 'X-RAY DIFFRACTION' ? -x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? -x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? -x_improper_angle_d 1.99 ? ? ? 'X-RAY DIFFRACTION' ? -x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? -x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? -x_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? -x_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? -x_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? -x_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? -# -_refine_ls_shell.pdbx_total_number_of_bins_used 8 -_refine_ls_shell.d_res_high 1.9 -_refine_ls_shell.d_res_low 1.99 -_refine_ls_shell.number_reflns_R_work 1326 -_refine_ls_shell.R_factor_R_work 0.2112000 -_refine_ls_shell.percent_reflns_obs 83.3 -_refine_ls_shell.R_factor_R_free 0.2252000 -_refine_ls_shell.R_factor_R_free_error ? -_refine_ls_shell.percent_reflns_R_free 10. -_refine_ls_shell.number_reflns_R_free 163 -_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine_ls_shell.number_reflns_all ? -_refine_ls_shell.R_factor_all ? -# -loop_ -_pdbx_xplor_file.serial_no -_pdbx_xplor_file.param_file -_pdbx_xplor_file.topol_file -_pdbx_xplor_file.pdbx_refine_id -1 PARHCSDX_FY.PRO TOPHCSDX_FY.PRO 'X-RAY DIFFRACTION' -2 PARAM_SIMPLE.INHIBITOR TOPH_SIMPLE.INHIBITOR 'X-RAY DIFFRACTION' -3 PARAM19.SOLV TOPH19.SOLV 'X-RAY DIFFRACTION' -# -_database_PDB_matrix.entry_id 1A5X -_database_PDB_matrix.origx[1][1] 1.000000 -_database_PDB_matrix.origx[1][2] 0.000000 -_database_PDB_matrix.origx[1][3] 0.000000 -_database_PDB_matrix.origx[2][1] 0.000000 -_database_PDB_matrix.origx[2][2] 1.000000 -_database_PDB_matrix.origx[2][3] 0.000000 -_database_PDB_matrix.origx[3][1] 0.000000 -_database_PDB_matrix.origx[3][2] 0.000000 -_database_PDB_matrix.origx[3][3] 1.000000 -_database_PDB_matrix.origx_vector[1] 0.00000 -_database_PDB_matrix.origx_vector[2] 0.00000 -_database_PDB_matrix.origx_vector[3] 0.00000 -# -_struct.entry_id 1A5X -_struct.title 'ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3' -_struct.pdbx_model_details ? -_struct.pdbx_CASP_flag ? -_struct.pdbx_model_type_details ? -# -_struct_keywords.entry_id 1A5X -_struct_keywords.pdbx_keywords HYDROLASE -_struct_keywords.text 'HYDROLASE, ENDONUCLEASE, HIV-1 INTEGRASE INHIBITOR' -# -loop_ -_struct_asym.id -_struct_asym.pdbx_blank_PDB_chainid_flag -_struct_asym.pdbx_modified -_struct_asym.entity_id -_struct_asym.details -A N N 1 ? -B N N 2 ? -C N N 3 ? -# -_struct_ref.id 1 -_struct_ref.db_name UNP -_struct_ref.db_code POL_RSVP -_struct_ref.pdbx_db_accession P03354 -_struct_ref.entity_id 1 -_struct_ref.pdbx_align_begin 624 -_struct_ref.pdbx_db_isoform ? -_struct_ref.pdbx_seq_one_letter_code ? -# -_struct_ref_seq.align_id 1 -_struct_ref_seq.ref_id 1 -_struct_ref_seq.pdbx_PDB_id_code 1A5X -_struct_ref_seq.pdbx_strand_id A -_struct_ref_seq.seq_align_beg 1 -_struct_ref_seq.pdbx_seq_align_beg_ins_code ? -_struct_ref_seq.seq_align_end 156 -_struct_ref_seq.pdbx_seq_align_end_ins_code ? -_struct_ref_seq.pdbx_db_accession P03354 -_struct_ref_seq.db_align_beg 624 -_struct_ref_seq.pdbx_db_align_beg_ins_code ? -_struct_ref_seq.db_align_end 779 -_struct_ref_seq.pdbx_db_align_end_ins_code ? -_struct_ref_seq.pdbx_auth_seq_align_beg 52 -_struct_ref_seq.pdbx_auth_seq_align_end 207 -# -loop_ -_struct_ref_seq_dif.align_id -_struct_ref_seq_dif.pdbx_pdb_id_code -_struct_ref_seq_dif.mon_id -_struct_ref_seq_dif.pdbx_pdb_strand_id -_struct_ref_seq_dif.seq_num -_struct_ref_seq_dif.pdbx_pdb_ins_code -_struct_ref_seq_dif.pdbx_seq_db_name -_struct_ref_seq_dif.pdbx_seq_db_accession_code -_struct_ref_seq_dif.db_mon_id -_struct_ref_seq_dif.pdbx_seq_db_seq_num -_struct_ref_seq_dif.details -_struct_ref_seq_dif.pdbx_auth_seq_num -_struct_ref_seq_dif.pdbx_ordinal -1 1A5X ALA A 50 ? UNP P03354 VAL 673 variant 101 1 -1 1A5X LYS A 115 ? UNP P03354 ARG 738 variant 166 2 -# -_pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_defined_assembly -_pdbx_struct_assembly.method_details ? -_pdbx_struct_assembly.oligomeric_details dimeric -_pdbx_struct_assembly.oligomeric_count 2 -# -_pdbx_struct_assembly_gen.assembly_id 1 -_pdbx_struct_assembly_gen.oper_expression 1,2 -_pdbx_struct_assembly_gen.asym_id_list A,B,C -# -loop_ -_pdbx_struct_oper_list.id -_pdbx_struct_oper_list.type -_pdbx_struct_oper_list.name -_pdbx_struct_oper_list.symmetry_operation -_pdbx_struct_oper_list.matrix[1][1] -_pdbx_struct_oper_list.matrix[1][2] -_pdbx_struct_oper_list.matrix[1][3] -_pdbx_struct_oper_list.vector[1] -_pdbx_struct_oper_list.matrix[2][1] -_pdbx_struct_oper_list.matrix[2][2] -_pdbx_struct_oper_list.matrix[2][3] -_pdbx_struct_oper_list.vector[2] -_pdbx_struct_oper_list.matrix[3][1] -_pdbx_struct_oper_list.matrix[3][2] -_pdbx_struct_oper_list.matrix[3][3] -_pdbx_struct_oper_list.vector[3] -1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 -2 'crystal symmetry operation' 8_666 -y+1,-x+1,-z+3/2 0.0000000000 -1.0000000000 0.0000000000 66.4430000000 -1.0000000000 -0.0000000000 0.0000000000 66.4430000000 0.0000000000 0.0000000000 -1.0000000000 121.9230000000 -# -_struct_biol.id 1 -_struct_biol.details -;THE AUTHOR MAINTAINS THAT THE BIOLOGICAL UNIT IS NOT YET KNOWN. -THE MINIMUM MULTIMER IS BELIEVED TO CONTAIN AT LEAST THE DIMER -GENERATED BT THE TRANSFORMATION IN REMARK 350, SHOWN IN -BOTH HIV-1 AND ASV INTEGRASE CORE DOMAIN STRUCTURES. -; -# -loop_ -_struct_conf.conf_type_id -_struct_conf.id -_struct_conf.pdbx_PDB_helix_id -_struct_conf.beg_label_comp_id -_struct_conf.beg_label_asym_id -_struct_conf.beg_label_seq_id -_struct_conf.pdbx_beg_PDB_ins_code -_struct_conf.end_label_comp_id -_struct_conf.end_label_asym_id -_struct_conf.end_label_seq_id -_struct_conf.pdbx_end_PDB_ins_code -_struct_conf.beg_auth_comp_id -_struct_conf.beg_auth_asym_id -_struct_conf.beg_auth_seq_id -_struct_conf.end_auth_comp_id -_struct_conf.end_auth_asym_id -_struct_conf.end_auth_seq_id -_struct_conf.pdbx_PDB_helix_class -_struct_conf.details -_struct_conf.pdbx_PDB_helix_length -HELX_P HELX_P1 1 PRO A 18 ? MET A 20 ? PRO A 69 MET A 71 5 ? 3 -HELX_P HELX_P2 2 SER A 47 ? LEU A 61 ? SER A 98 LEU A 112 1 ? 15 -HELX_P HELX_P3 3 SER A 73 ? THR A 76 ? SER A 124 THR A 127 1 ? 4 -HELX_P HELX_P4 4 LYS A 78 ? TRP A 87 ? LYS A 129 TRP A 138 1 ? 10 -HELX_P HELX_P5 5 ALA A 103 ? ASP A 123 ? ALA A 154 ASP A 174 1 ? 21 -HELX_P HELX_P6 6 THR A 131 ? ASN A 146 ? THR A 182 ASN A 197 1 ? 16 -# -_struct_conf_type.id HELX_P -_struct_conf_type.criteria ? -_struct_conf_type.reference ? -# -_struct_mon_prot_cis.pdbx_id 1 -_struct_mon_prot_cis.label_comp_id ALA -_struct_mon_prot_cis.label_seq_id 21 -_struct_mon_prot_cis.label_asym_id A -_struct_mon_prot_cis.label_alt_id . -_struct_mon_prot_cis.pdbx_PDB_ins_code ? -_struct_mon_prot_cis.auth_comp_id ALA -_struct_mon_prot_cis.auth_seq_id 72 -_struct_mon_prot_cis.auth_asym_id A -_struct_mon_prot_cis.pdbx_label_comp_id_2 PRO -_struct_mon_prot_cis.pdbx_label_seq_id_2 22 -_struct_mon_prot_cis.pdbx_label_asym_id_2 A -_struct_mon_prot_cis.pdbx_PDB_ins_code_2 ? -_struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO -_struct_mon_prot_cis.pdbx_auth_seq_id_2 73 -_struct_mon_prot_cis.pdbx_auth_asym_id_2 A -_struct_mon_prot_cis.pdbx_PDB_model_num 1 -_struct_mon_prot_cis.pdbx_omega_angle 10.90 -# -_struct_sheet.id A -_struct_sheet.type ? -_struct_sheet.number_strands 5 -_struct_sheet.details ? -# -loop_ -_struct_sheet_order.sheet_id -_struct_sheet_order.range_id_1 -_struct_sheet_order.range_id_2 -_struct_sheet_order.offset -_struct_sheet_order.sense -A 1 2 ? anti-parallel -A 2 3 ? anti-parallel -A 3 4 ? parallel -A 4 5 ? parallel -# -loop_ -_struct_sheet_range.sheet_id -_struct_sheet_range.id -_struct_sheet_range.beg_label_comp_id -_struct_sheet_range.beg_label_asym_id -_struct_sheet_range.beg_label_seq_id -_struct_sheet_range.pdbx_beg_PDB_ins_code -_struct_sheet_range.end_label_comp_id -_struct_sheet_range.end_label_asym_id -_struct_sheet_range.end_label_seq_id -_struct_sheet_range.pdbx_end_PDB_ins_code -_struct_sheet_range.beg_auth_comp_id -_struct_sheet_range.beg_auth_asym_id -_struct_sheet_range.beg_auth_seq_id -_struct_sheet_range.end_auth_comp_id -_struct_sheet_range.end_auth_asym_id -_struct_sheet_range.end_auth_seq_id -A 1 ILE A 37 ? HIS A 42 ? ILE A 88 HIS A 93 -A 2 TRP A 25 ? ASP A 31 ? TRP A 76 ASP A 82 -A 3 ILE A 9 ? LEU A 16 ? ILE A 60 LEU A 67 -A 4 ALA A 66 ? LYS A 68 ? ALA A 117 LYS A 119 -A 5 ALA A 90 ? THR A 92 ? ALA A 141 THR A 143 -# -loop_ -_pdbx_struct_sheet_hbond.sheet_id -_pdbx_struct_sheet_hbond.range_id_1 -_pdbx_struct_sheet_hbond.range_id_2 -_pdbx_struct_sheet_hbond.range_1_label_atom_id -_pdbx_struct_sheet_hbond.range_1_label_comp_id -_pdbx_struct_sheet_hbond.range_1_label_asym_id -_pdbx_struct_sheet_hbond.range_1_label_seq_id -_pdbx_struct_sheet_hbond.range_1_PDB_ins_code -_pdbx_struct_sheet_hbond.range_1_auth_atom_id -_pdbx_struct_sheet_hbond.range_1_auth_comp_id -_pdbx_struct_sheet_hbond.range_1_auth_asym_id -_pdbx_struct_sheet_hbond.range_1_auth_seq_id -_pdbx_struct_sheet_hbond.range_2_label_atom_id -_pdbx_struct_sheet_hbond.range_2_label_comp_id -_pdbx_struct_sheet_hbond.range_2_label_asym_id -_pdbx_struct_sheet_hbond.range_2_label_seq_id -_pdbx_struct_sheet_hbond.range_2_PDB_ins_code -_pdbx_struct_sheet_hbond.range_2_auth_atom_id -_pdbx_struct_sheet_hbond.range_2_auth_comp_id -_pdbx_struct_sheet_hbond.range_2_auth_asym_id -_pdbx_struct_sheet_hbond.range_2_auth_seq_id -A 1 2 O VAL A 38 ? O VAL A 89 N THR A 29 ? N THR A 80 -A 2 3 O LEU A 26 ? O LEU A 77 N THR A 15 ? N THR A 66 -A 3 4 O TRP A 10 ? O TRP A 61 N ALA A 66 ? N ALA A 117 -A 4 5 O ILE A 67 ? O ILE A 118 N ALA A 90 ? N ALA A 141 -# -loop_ -_struct_site.id -_struct_site.pdbx_evidence_code -_struct_site.pdbx_auth_asym_id -_struct_site.pdbx_auth_comp_id -_struct_site.pdbx_auth_seq_id -_struct_site.pdbx_auth_ins_code -_struct_site.pdbx_num_residues -_struct_site.details -ACT Unknown ? ? ? ? 3 'ACTIVE SITE.' -AC1 Software A Y3 1 ? 11 'BINDING SITE FOR RESIDUE Y3 A 1' -# -loop_ -_struct_site_gen.id -_struct_site_gen.site_id -_struct_site_gen.pdbx_num_res -_struct_site_gen.label_comp_id -_struct_site_gen.label_asym_id -_struct_site_gen.label_seq_id -_struct_site_gen.pdbx_auth_ins_code -_struct_site_gen.auth_comp_id -_struct_site_gen.auth_asym_id -_struct_site_gen.auth_seq_id -_struct_site_gen.label_atom_id -_struct_site_gen.label_alt_id -_struct_site_gen.symmetry -_struct_site_gen.details -1 ACT 3 ASP A 13 ? ASP A 64 . ? 1_555 ? -2 ACT 3 ASP A 70 ? ASP A 121 . ? 1_555 ? -3 ACT 3 GLU A 106 ? GLU A 157 . ? 1_555 ? -4 AC1 11 GLN A 11 ? GLN A 62 . ? 1_555 ? -5 AC1 11 LYS A 68 ? LYS A 119 . ? 8_666 ? -6 AC1 11 LYS A 68 ? LYS A 119 . ? 1_555 ? -7 AC1 11 ILE A 95 ? ILE A 146 . ? 8_666 ? -8 AC1 11 GLN A 102 ? GLN A 153 . ? 8_666 ? -9 AC1 11 ALA A 103 ? ALA A 154 . ? 1_555 ? -10 AC1 11 MET A 104 ? MET A 155 . ? 1_555 ? -11 AC1 11 HOH C . ? HOH A 265 . ? 1_555 ? -12 AC1 11 HOH C . ? HOH A 299 . ? 8_666 ? -13 AC1 11 HOH C . ? HOH A 299 . ? 1_555 ? -14 AC1 11 HOH C . ? HOH A 333 . ? 8_666 ? -# -loop_ -_pdbx_validate_torsion.id -_pdbx_validate_torsion.PDB_model_num -_pdbx_validate_torsion.auth_comp_id -_pdbx_validate_torsion.auth_asym_id -_pdbx_validate_torsion.auth_seq_id -_pdbx_validate_torsion.PDB_ins_code -_pdbx_validate_torsion.label_alt_id -_pdbx_validate_torsion.phi -_pdbx_validate_torsion.psi -1 1 ASP A 121 ? ? -79.34 -161.46 -2 1 PRO A 147 ? ? -73.65 -166.53 -3 1 GLN A 153 ? ? -63.56 80.82 -4 1 LYS A 178 ? ? -119.13 -123.90 -# -_pdbx_entry_details.entry_id 1A5X -_pdbx_entry_details.compound_details ? -_pdbx_entry_details.source_details ? -_pdbx_entry_details.nonpolymer_details ? -_pdbx_entry_details.sequence_details -;THE APPARENT DISCREPANCY BETWEEN THE SEQUENCE PRESENTED -HERE AND THE "POL_RSVP" SEQUENCE IS A RESULT OF VIRAL -STRAIN VARIATION. THE STRAIN USED FOR THIS WORK, -"ROUS SARCOMA VIRUS SCHMIDT-RUPPIN B", COMPARED TO -"POL-RSVP" SEQUENCE DIFFERS AT TWO POSITIONS WITH THE -CONSERVATIVE AMINO ACID RESIDUE DIFFERENCES NOTED -(VAL -> ALA 101 AND ARG -> LYS 166). -; -_pdbx_entry_details.has_ligand_of_interest ? -# -loop_ -_pdbx_unobs_or_zero_occ_residues.id -_pdbx_unobs_or_zero_occ_residues.PDB_model_num -_pdbx_unobs_or_zero_occ_residues.polymer_flag -_pdbx_unobs_or_zero_occ_residues.occupancy_flag -_pdbx_unobs_or_zero_occ_residues.auth_asym_id -_pdbx_unobs_or_zero_occ_residues.auth_comp_id -_pdbx_unobs_or_zero_occ_residues.auth_seq_id -_pdbx_unobs_or_zero_occ_residues.PDB_ins_code -_pdbx_unobs_or_zero_occ_residues.label_asym_id -_pdbx_unobs_or_zero_occ_residues.label_comp_id -_pdbx_unobs_or_zero_occ_residues.label_seq_id -1 1 Y 1 A PRO 52 ? A PRO 1 -2 1 Y 1 A ARG 53 ? A ARG 2 -3 1 Y 0 A GLY 54 ? A GLY 3 -4 1 Y 0 A PRO 147 ? A PRO 96 -5 1 Y 0 A GLY 148 ? A GLY 97 -6 1 Y 0 A ASN 149 ? A ASN 98 -7 1 Y 0 A SER 150 ? A SER 99 -8 1 Y 0 A GLN 151 ? A GLN 100 -9 1 Y 0 A GLY 152 ? A GLY 101 -10 1 Y 1 A GLU 200 ? A GLU 149 -11 1 Y 1 A ARG 201 ? A ARG 150 -12 1 Y 1 A GLY 202 ? A GLY 151 -13 1 Y 1 A GLU 203 ? A GLU 152 -14 1 Y 1 A ASN 204 ? A ASN 153 -15 1 Y 1 A THR 205 ? A THR 154 -16 1 Y 1 A LYS 206 ? A LYS 155 -17 1 Y 1 A THR 207 ? A THR 156 -18 1 Y 1 A ASN 208 ? A ASN 157 -19 1 Y 1 A LEU 209 ? A LEU 158 -# -loop_ -_chem_comp_atom.comp_id -_chem_comp_atom.atom_id -_chem_comp_atom.type_symbol -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_ordinal -ALA N N N N 1 -ALA CA C N S 2 -ALA C C N N 3 -ALA O O N N 4 -ALA CB C N N 5 -ALA OXT O N N 6 -ALA H H N N 7 -ALA H2 H N N 8 -ALA HA H N N 9 -ALA HB1 H N N 10 -ALA HB2 H N N 11 -ALA HB3 H N N 12 -ALA HXT H N N 13 -ARG N N N N 14 -ARG CA C N S 15 -ARG C C N N 16 -ARG O O N N 17 -ARG CB C N N 18 -ARG CG C N N 19 -ARG CD C N N 20 -ARG NE N N N 21 -ARG CZ C N N 22 -ARG NH1 N N N 23 -ARG NH2 N N N 24 -ARG OXT O N N 25 -ARG H H N N 26 -ARG H2 H N N 27 -ARG HA H N N 28 -ARG HB2 H N N 29 -ARG HB3 H N N 30 -ARG HG2 H N N 31 -ARG HG3 H N N 32 -ARG HD2 H N N 33 -ARG HD3 H N N 34 -ARG HE H N N 35 -ARG HH11 H N N 36 -ARG HH12 H N N 37 -ARG HH21 H N N 38 -ARG HH22 H N N 39 -ARG HXT H N N 40 -ASN N N N N 41 -ASN CA C N S 42 -ASN C C N N 43 -ASN O O N N 44 -ASN CB C N N 45 -ASN CG C N N 46 -ASN OD1 O N N 47 -ASN ND2 N N N 48 -ASN OXT O N N 49 -ASN H H N N 50 -ASN H2 H N N 51 -ASN HA H N N 52 -ASN HB2 H N N 53 -ASN HB3 H N N 54 -ASN HD21 H N N 55 -ASN HD22 H N N 56 -ASN HXT H N N 57 -ASP N N N N 58 -ASP CA C N S 59 -ASP C C N N 60 -ASP O O N N 61 -ASP CB C N N 62 -ASP CG C N N 63 -ASP OD1 O N N 64 -ASP OD2 O N N 65 -ASP OXT O N N 66 -ASP H H N N 67 -ASP H2 H N N 68 -ASP HA H N N 69 -ASP HB2 H N N 70 -ASP HB3 H N N 71 -ASP HD2 H N N 72 -ASP HXT H N N 73 -CYS N N N N 74 -CYS CA C N R 75 -CYS C C N N 76 -CYS O O N N 77 -CYS CB C N N 78 -CYS SG S N N 79 -CYS OXT O N N 80 -CYS H H N N 81 -CYS H2 H N N 82 -CYS HA H N N 83 -CYS HB2 H N N 84 -CYS HB3 H N N 85 -CYS HG H N N 86 -CYS HXT H N N 87 -GLN N N N N 88 -GLN CA C N S 89 -GLN C C N N 90 -GLN O O N N 91 -GLN CB C N N 92 -GLN CG C N N 93 -GLN CD C N N 94 -GLN OE1 O N N 95 -GLN NE2 N N N 96 -GLN OXT O N N 97 -GLN H H N N 98 -GLN H2 H N N 99 -GLN HA H N N 100 -GLN HB2 H N N 101 -GLN HB3 H N N 102 -GLN HG2 H N N 103 -GLN HG3 H N N 104 -GLN HE21 H N N 105 -GLN HE22 H N N 106 -GLN HXT H N N 107 -GLU N N N N 108 -GLU CA C N S 109 -GLU C C N N 110 -GLU O O N N 111 -GLU CB C N N 112 -GLU CG C N N 113 -GLU CD C N N 114 -GLU OE1 O N N 115 -GLU OE2 O N N 116 -GLU OXT O N N 117 -GLU H H N N 118 -GLU H2 H N N 119 -GLU HA H N N 120 -GLU HB2 H N N 121 -GLU HB3 H N N 122 -GLU HG2 H N N 123 -GLU HG3 H N N 124 -GLU HE2 H N N 125 -GLU HXT H N N 126 -GLY N N N N 127 -GLY CA C N N 128 -GLY C C N N 129 -GLY O O N N 130 -GLY OXT O N N 131 -GLY H H N N 132 -GLY H2 H N N 133 -GLY HA2 H N N 134 -GLY HA3 H N N 135 -GLY HXT H N N 136 -HIS N N N N 137 -HIS CA C N S 138 -HIS C C N N 139 -HIS O O N N 140 -HIS CB C N N 141 -HIS CG C Y N 142 -HIS ND1 N Y N 143 -HIS CD2 C Y N 144 -HIS CE1 C Y N 145 -HIS NE2 N Y N 146 -HIS OXT O N N 147 -HIS H H N N 148 -HIS H2 H N N 149 -HIS HA H N N 150 -HIS HB2 H N N 151 -HIS HB3 H N N 152 -HIS HD1 H N N 153 -HIS HD2 H N N 154 -HIS HE1 H N N 155 -HIS HE2 H N N 156 -HIS HXT H N N 157 -HOH O O N N 158 -HOH H1 H N N 159 -HOH H2 H N N 160 -ILE N N N N 161 -ILE CA C N S 162 -ILE C C N N 163 -ILE O O N N 164 -ILE CB C N S 165 -ILE CG1 C N N 166 -ILE CG2 C N N 167 -ILE CD1 C N N 168 -ILE OXT O N N 169 -ILE H H N N 170 -ILE H2 H N N 171 -ILE HA H N N 172 -ILE HB H N N 173 -ILE HG12 H N N 174 -ILE HG13 H N N 175 -ILE HG21 H N N 176 -ILE HG22 H N N 177 -ILE HG23 H N N 178 -ILE HD11 H N N 179 -ILE HD12 H N N 180 -ILE HD13 H N N 181 -ILE HXT H N N 182 -LEU N N N N 183 -LEU CA C N S 184 -LEU C C N N 185 -LEU O O N N 186 -LEU CB C N N 187 -LEU CG C N N 188 -LEU CD1 C N N 189 -LEU CD2 C N N 190 -LEU OXT O N N 191 -LEU H H N N 192 -LEU H2 H N N 193 -LEU HA H N N 194 -LEU HB2 H N N 195 -LEU HB3 H N N 196 -LEU HG H N N 197 -LEU HD11 H N N 198 -LEU HD12 H N N 199 -LEU HD13 H N N 200 -LEU HD21 H N N 201 -LEU HD22 H N N 202 -LEU HD23 H N N 203 -LEU HXT H N N 204 -LYS N N N N 205 -LYS CA C N S 206 -LYS C C N N 207 -LYS O O N N 208 -LYS CB C N N 209 -LYS CG C N N 210 -LYS CD C N N 211 -LYS CE C N N 212 -LYS NZ N N N 213 -LYS OXT O N N 214 -LYS H H N N 215 -LYS H2 H N N 216 -LYS HA H N N 217 -LYS HB2 H N N 218 -LYS HB3 H N N 219 -LYS HG2 H N N 220 -LYS HG3 H N N 221 -LYS HD2 H N N 222 -LYS HD3 H N N 223 -LYS HE2 H N N 224 -LYS HE3 H N N 225 -LYS HZ1 H N N 226 -LYS HZ2 H N N 227 -LYS HZ3 H N N 228 -LYS HXT H N N 229 -MET N N N N 230 -MET CA C N S 231 -MET C C N N 232 -MET O O N N 233 -MET CB C N N 234 -MET CG C N N 235 -MET SD S N N 236 -MET CE C N N 237 -MET OXT O N N 238 -MET H H N N 239 -MET H2 H N N 240 -MET HA H N N 241 -MET HB2 H N N 242 -MET HB3 H N N 243 -MET HG2 H N N 244 -MET HG3 H N N 245 -MET HE1 H N N 246 -MET HE2 H N N 247 -MET HE3 H N N 248 -MET HXT H N N 249 -PHE N N N N 250 -PHE CA C N S 251 -PHE C C N N 252 -PHE O O N N 253 -PHE CB C N N 254 -PHE CG C Y N 255 -PHE CD1 C Y N 256 -PHE CD2 C Y N 257 -PHE CE1 C Y N 258 -PHE CE2 C Y N 259 -PHE CZ C Y N 260 -PHE OXT O N N 261 -PHE H H N N 262 -PHE H2 H N N 263 -PHE HA H N N 264 -PHE HB2 H N N 265 -PHE HB3 H N N 266 -PHE HD1 H N N 267 -PHE HD2 H N N 268 -PHE HE1 H N N 269 -PHE HE2 H N N 270 -PHE HZ H N N 271 -PHE HXT H N N 272 -PRO N N N N 273 -PRO CA C N S 274 -PRO C C N N 275 -PRO O O N N 276 -PRO CB C N N 277 -PRO CG C N N 278 -PRO CD C N N 279 -PRO OXT O N N 280 -PRO H H N N 281 -PRO HA H N N 282 -PRO HB2 H N N 283 -PRO HB3 H N N 284 -PRO HG2 H N N 285 -PRO HG3 H N N 286 -PRO HD2 H N N 287 -PRO HD3 H N N 288 -PRO HXT H N N 289 -SER N N N N 290 -SER CA C N S 291 -SER C C N N 292 -SER O O N N 293 -SER CB C N N 294 -SER OG O N N 295 -SER OXT O N N 296 -SER H H N N 297 -SER H2 H N N 298 -SER HA H N N 299 -SER HB2 H N N 300 -SER HB3 H N N 301 -SER HG H N N 302 -SER HXT H N N 303 -THR N N N N 304 -THR CA C N S 305 -THR C C N N 306 -THR O O N N 307 -THR CB C N R 308 -THR OG1 O N N 309 -THR CG2 C N N 310 -THR OXT O N N 311 -THR H H N N 312 -THR H2 H N N 313 -THR HA H N N 314 -THR HB H N N 315 -THR HG1 H N N 316 -THR HG21 H N N 317 -THR HG22 H N N 318 -THR HG23 H N N 319 -THR HXT H N N 320 -TRP N N N N 321 -TRP CA C N S 322 -TRP C C N N 323 -TRP O O N N 324 -TRP CB C N N 325 -TRP CG C Y N 326 -TRP CD1 C Y N 327 -TRP CD2 C Y N 328 -TRP NE1 N Y N 329 -TRP CE2 C Y N 330 -TRP CE3 C Y N 331 -TRP CZ2 C Y N 332 -TRP CZ3 C Y N 333 -TRP CH2 C Y N 334 -TRP OXT O N N 335 -TRP H H N N 336 -TRP H2 H N N 337 -TRP HA H N N 338 -TRP HB2 H N N 339 -TRP HB3 H N N 340 -TRP HD1 H N N 341 -TRP HE1 H N N 342 -TRP HE3 H N N 343 -TRP HZ2 H N N 344 -TRP HZ3 H N N 345 -TRP HH2 H N N 346 -TRP HXT H N N 347 -TYR N N N N 348 -TYR CA C N S 349 -TYR C C N N 350 -TYR O O N N 351 -TYR CB C N N 352 -TYR CG C Y N 353 -TYR CD1 C Y N 354 -TYR CD2 C Y N 355 -TYR CE1 C Y N 356 -TYR CE2 C Y N 357 -TYR CZ C Y N 358 -TYR OH O N N 359 -TYR OXT O N N 360 -TYR H H N N 361 -TYR H2 H N N 362 -TYR HA H N N 363 -TYR HB2 H N N 364 -TYR HB3 H N N 365 -TYR HD1 H N N 366 -TYR HD2 H N N 367 -TYR HE1 H N N 368 -TYR HE2 H N N 369 -TYR HH H N N 370 -TYR HXT H N N 371 -VAL N N N N 372 -VAL CA C N S 373 -VAL C C N N 374 -VAL O O N N 375 -VAL CB C N N 376 -VAL CG1 C N N 377 -VAL CG2 C N N 378 -VAL OXT O N N 379 -VAL H H N N 380 -VAL H2 H N N 381 -VAL HA H N N 382 -VAL HB H N N 383 -VAL HG11 H N N 384 -VAL HG12 H N N 385 -VAL HG13 H N N 386 -VAL HG21 H N N 387 -VAL HG22 H N N 388 -VAL HG23 H N N 389 -VAL HXT H N N 390 -Y3 C1 C Y N 391 -Y3 C2 C Y N 392 -Y3 C3 C Y N 393 -Y3 C4 C Y N 394 -Y3 C5 C Y N 395 -Y3 C6 C Y N 396 -Y3 C7 C Y N 397 -Y3 C8 C Y N 398 -Y3 C9 C Y N 399 -Y3 C10 C Y N 400 -Y3 S11 S N N 401 -Y3 O12 O N N 402 -Y3 O13 O N N 403 -Y3 O14 O N N 404 -Y3 N15 N N N 405 -Y3 C16 C N N 406 -Y3 O17 O N N 407 -Y3 C18 C N N 408 -Y3 S19 S N N 409 -Y3 O20 O N N 410 -Y3 O21 O N N 411 -Y3 O22 O N N 412 -Y3 O23 O N N 413 -Y3 H2 H N N 414 -Y3 H4 H N N 415 -Y3 H8 H N N 416 -Y3 H10 H N N 417 -Y3 HO4 H N N 418 -Y3 HN5 H N N 419 -Y3 H181 H N N 420 -Y3 H182 H N N 421 -Y3 H183 H N N 422 -Y3 HO2 H N N 423 -Y3 HO3 H N N 424 -# -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -ALA N CA sing N N 1 -ALA N H sing N N 2 -ALA N H2 sing N N 3 -ALA CA C sing N N 4 -ALA CA CB sing N N 5 -ALA CA HA sing N N 6 -ALA C O doub N N 7 -ALA C OXT sing N N 8 -ALA CB HB1 sing N N 9 -ALA CB HB2 sing N N 10 -ALA CB HB3 sing N N 11 -ALA OXT HXT sing N N 12 -ARG N CA sing N N 13 -ARG N H sing N N 14 -ARG N H2 sing N N 15 -ARG CA C sing N N 16 -ARG CA CB sing N N 17 -ARG CA HA sing N N 18 -ARG C O doub N N 19 -ARG C OXT sing N N 20 -ARG CB CG sing N N 21 -ARG CB HB2 sing N N 22 -ARG CB HB3 sing N N 23 -ARG CG CD sing N N 24 -ARG CG HG2 sing N N 25 -ARG CG HG3 sing N N 26 -ARG CD NE sing N N 27 -ARG CD HD2 sing N N 28 -ARG CD HD3 sing N N 29 -ARG NE CZ sing N N 30 -ARG NE HE sing N N 31 -ARG CZ NH1 sing N N 32 -ARG CZ NH2 doub N N 33 -ARG NH1 HH11 sing N N 34 -ARG NH1 HH12 sing N N 35 -ARG NH2 HH21 sing N N 36 -ARG NH2 HH22 sing N N 37 -ARG OXT HXT sing N N 38 -ASN N CA sing N N 39 -ASN N H sing N N 40 -ASN N H2 sing N N 41 -ASN CA C sing N N 42 -ASN CA CB sing N N 43 -ASN CA HA sing N N 44 -ASN C O doub N N 45 -ASN C OXT sing N N 46 -ASN CB CG sing N N 47 -ASN CB HB2 sing N N 48 -ASN CB HB3 sing N N 49 -ASN CG OD1 doub N N 50 -ASN CG ND2 sing N N 51 -ASN ND2 HD21 sing N N 52 -ASN ND2 HD22 sing N N 53 -ASN OXT HXT sing N N 54 -ASP N CA sing N N 55 -ASP N H sing N N 56 -ASP N H2 sing N N 57 -ASP CA C sing N N 58 -ASP CA CB sing N N 59 -ASP CA HA sing N N 60 -ASP C O doub N N 61 -ASP C OXT sing N N 62 -ASP CB CG sing N N 63 -ASP CB HB2 sing N N 64 -ASP CB HB3 sing N N 65 -ASP CG OD1 doub N N 66 -ASP CG OD2 sing N N 67 -ASP OD2 HD2 sing N N 68 -ASP OXT HXT sing N N 69 -CYS N CA sing N N 70 -CYS N H sing N N 71 -CYS N H2 sing N N 72 -CYS CA C sing N N 73 -CYS CA CB sing N N 74 -CYS CA HA sing N N 75 -CYS C O doub N N 76 -CYS C OXT sing N N 77 -CYS CB SG sing N N 78 -CYS CB HB2 sing N N 79 -CYS CB HB3 sing N N 80 -CYS SG HG sing N N 81 -CYS OXT HXT sing N N 82 -GLN N CA sing N N 83 -GLN N H sing N N 84 -GLN N H2 sing N N 85 -GLN CA C sing N N 86 -GLN CA CB sing N N 87 -GLN CA HA sing N N 88 -GLN C O doub N N 89 -GLN C OXT sing N N 90 -GLN CB CG sing N N 91 -GLN CB HB2 sing N N 92 -GLN CB HB3 sing N N 93 -GLN CG CD sing N N 94 -GLN CG HG2 sing N N 95 -GLN CG HG3 sing N N 96 -GLN CD OE1 doub N N 97 -GLN CD NE2 sing N N 98 -GLN NE2 HE21 sing N N 99 -GLN NE2 HE22 sing N N 100 -GLN OXT HXT sing N N 101 -GLU N CA sing N N 102 -GLU N H sing N N 103 -GLU N H2 sing N N 104 -GLU CA C sing N N 105 -GLU CA CB sing N N 106 -GLU CA HA sing N N 107 -GLU C O doub N N 108 -GLU C OXT sing N N 109 -GLU CB CG sing N N 110 -GLU CB HB2 sing N N 111 -GLU CB HB3 sing N N 112 -GLU CG CD sing N N 113 -GLU CG HG2 sing N N 114 -GLU CG HG3 sing N N 115 -GLU CD OE1 doub N N 116 -GLU CD OE2 sing N N 117 -GLU OE2 HE2 sing N N 118 -GLU OXT HXT sing N N 119 -GLY N CA sing N N 120 -GLY N H sing N N 121 -GLY N H2 sing N N 122 -GLY CA C sing N N 123 -GLY CA HA2 sing N N 124 -GLY CA HA3 sing N N 125 -GLY C O doub N N 126 -GLY C OXT sing N N 127 -GLY OXT HXT sing N N 128 -HIS N CA sing N N 129 -HIS N H sing N N 130 -HIS N H2 sing N N 131 -HIS CA C sing N N 132 -HIS CA CB sing N N 133 -HIS CA HA sing N N 134 -HIS C O doub N N 135 -HIS C OXT sing N N 136 -HIS CB CG sing N N 137 -HIS CB HB2 sing N N 138 -HIS CB HB3 sing N N 139 -HIS CG ND1 sing Y N 140 -HIS CG CD2 doub Y N 141 -HIS ND1 CE1 doub Y N 142 -HIS ND1 HD1 sing N N 143 -HIS CD2 NE2 sing Y N 144 -HIS CD2 HD2 sing N N 145 -HIS CE1 NE2 sing Y N 146 -HIS CE1 HE1 sing N N 147 -HIS NE2 HE2 sing N N 148 -HIS OXT HXT sing N N 149 -HOH O H1 sing N N 150 -HOH O H2 sing N N 151 -ILE N CA sing N N 152 -ILE N H sing N N 153 -ILE N H2 sing N N 154 -ILE CA C sing N N 155 -ILE CA CB sing N N 156 -ILE CA HA sing N N 157 -ILE C O doub N N 158 -ILE C OXT sing N N 159 -ILE CB CG1 sing N N 160 -ILE CB CG2 sing N N 161 -ILE CB HB sing N N 162 -ILE CG1 CD1 sing N N 163 -ILE CG1 HG12 sing N N 164 -ILE CG1 HG13 sing N N 165 -ILE CG2 HG21 sing N N 166 -ILE CG2 HG22 sing N N 167 -ILE CG2 HG23 sing N N 168 -ILE CD1 HD11 sing N N 169 -ILE CD1 HD12 sing N N 170 -ILE CD1 HD13 sing N N 171 -ILE OXT HXT sing N N 172 -LEU N CA sing N N 173 -LEU N H sing N N 174 -LEU N H2 sing N N 175 -LEU CA C sing N N 176 -LEU CA CB sing N N 177 -LEU CA HA sing N N 178 -LEU C O doub N N 179 -LEU C OXT sing N N 180 -LEU CB CG sing N N 181 -LEU CB HB2 sing N N 182 -LEU CB HB3 sing N N 183 -LEU CG CD1 sing N N 184 -LEU CG CD2 sing N N 185 -LEU CG HG sing N N 186 -LEU CD1 HD11 sing N N 187 -LEU CD1 HD12 sing N N 188 -LEU CD1 HD13 sing N N 189 -LEU CD2 HD21 sing N N 190 -LEU CD2 HD22 sing N N 191 -LEU CD2 HD23 sing N N 192 -LEU OXT HXT sing N N 193 -LYS N CA sing N N 194 -LYS N H sing N N 195 -LYS N H2 sing N N 196 -LYS CA C sing N N 197 -LYS CA CB sing N N 198 -LYS CA HA sing N N 199 -LYS C O doub N N 200 -LYS C OXT sing N N 201 -LYS CB CG sing N N 202 -LYS CB HB2 sing N N 203 -LYS CB HB3 sing N N 204 -LYS CG CD sing N N 205 -LYS CG HG2 sing N N 206 -LYS CG HG3 sing N N 207 -LYS CD CE sing N N 208 -LYS CD HD2 sing N N 209 -LYS CD HD3 sing N N 210 -LYS CE NZ sing N N 211 -LYS CE HE2 sing N N 212 -LYS CE HE3 sing N N 213 -LYS NZ HZ1 sing N N 214 -LYS NZ HZ2 sing N N 215 -LYS NZ HZ3 sing N N 216 -LYS OXT HXT sing N N 217 -MET N CA sing N N 218 -MET N H sing N N 219 -MET N H2 sing N N 220 -MET CA C sing N N 221 -MET CA CB sing N N 222 -MET CA HA sing N N 223 -MET C O doub N N 224 -MET C OXT sing N N 225 -MET CB CG sing N N 226 -MET CB HB2 sing N N 227 -MET CB HB3 sing N N 228 -MET CG SD sing N N 229 -MET CG HG2 sing N N 230 -MET CG HG3 sing N N 231 -MET SD CE sing N N 232 -MET CE HE1 sing N N 233 -MET CE HE2 sing N N 234 -MET CE HE3 sing N N 235 -MET OXT HXT sing N N 236 -PHE N CA sing N N 237 -PHE N H sing N N 238 -PHE N H2 sing N N 239 -PHE CA C sing N N 240 -PHE CA CB sing N N 241 -PHE CA HA sing N N 242 -PHE C O doub N N 243 -PHE C OXT sing N N 244 -PHE CB CG sing N N 245 -PHE CB HB2 sing N N 246 -PHE CB HB3 sing N N 247 -PHE CG CD1 doub Y N 248 -PHE CG CD2 sing Y N 249 -PHE CD1 CE1 sing Y N 250 -PHE CD1 HD1 sing N N 251 -PHE CD2 CE2 doub Y N 252 -PHE CD2 HD2 sing N N 253 -PHE CE1 CZ doub Y N 254 -PHE CE1 HE1 sing N N 255 -PHE CE2 CZ sing Y N 256 -PHE CE2 HE2 sing N N 257 -PHE CZ HZ sing N N 258 -PHE OXT HXT sing N N 259 -PRO N CA sing N N 260 -PRO N CD sing N N 261 -PRO N H sing N N 262 -PRO CA C sing N N 263 -PRO CA CB sing N N 264 -PRO CA HA sing N N 265 -PRO C O doub N N 266 -PRO C OXT sing N N 267 -PRO CB CG sing N N 268 -PRO CB HB2 sing N N 269 -PRO CB HB3 sing N N 270 -PRO CG CD sing N N 271 -PRO CG HG2 sing N N 272 -PRO CG HG3 sing N N 273 -PRO CD HD2 sing N N 274 -PRO CD HD3 sing N N 275 -PRO OXT HXT sing N N 276 -SER N CA sing N N 277 -SER N H sing N N 278 -SER N H2 sing N N 279 -SER CA C sing N N 280 -SER CA CB sing N N 281 -SER CA HA sing N N 282 -SER C O doub N N 283 -SER C OXT sing N N 284 -SER CB OG sing N N 285 -SER CB HB2 sing N N 286 -SER CB HB3 sing N N 287 -SER OG HG sing N N 288 -SER OXT HXT sing N N 289 -THR N CA sing N N 290 -THR N H sing N N 291 -THR N H2 sing N N 292 -THR CA C sing N N 293 -THR CA CB sing N N 294 -THR CA HA sing N N 295 -THR C O doub N N 296 -THR C OXT sing N N 297 -THR CB OG1 sing N N 298 -THR CB CG2 sing N N 299 -THR CB HB sing N N 300 -THR OG1 HG1 sing N N 301 -THR CG2 HG21 sing N N 302 -THR CG2 HG22 sing N N 303 -THR CG2 HG23 sing N N 304 -THR OXT HXT sing N N 305 -TRP N CA sing N N 306 -TRP N H sing N N 307 -TRP N H2 sing N N 308 -TRP CA C sing N N 309 -TRP CA CB sing N N 310 -TRP CA HA sing N N 311 -TRP C O doub N N 312 -TRP C OXT sing N N 313 -TRP CB CG sing N N 314 -TRP CB HB2 sing N N 315 -TRP CB HB3 sing N N 316 -TRP CG CD1 doub Y N 317 -TRP CG CD2 sing Y N 318 -TRP CD1 NE1 sing Y N 319 -TRP CD1 HD1 sing N N 320 -TRP CD2 CE2 doub Y N 321 -TRP CD2 CE3 sing Y N 322 -TRP NE1 CE2 sing Y N 323 -TRP NE1 HE1 sing N N 324 -TRP CE2 CZ2 sing Y N 325 -TRP CE3 CZ3 doub Y N 326 -TRP CE3 HE3 sing N N 327 -TRP CZ2 CH2 doub Y N 328 -TRP CZ2 HZ2 sing N N 329 -TRP CZ3 CH2 sing Y N 330 -TRP CZ3 HZ3 sing N N 331 -TRP CH2 HH2 sing N N 332 -TRP OXT HXT sing N N 333 -TYR N CA sing N N 334 -TYR N H sing N N 335 -TYR N H2 sing N N 336 -TYR CA C sing N N 337 -TYR CA CB sing N N 338 -TYR CA HA sing N N 339 -TYR C O doub N N 340 -TYR C OXT sing N N 341 -TYR CB CG sing N N 342 -TYR CB HB2 sing N N 343 -TYR CB HB3 sing N N 344 -TYR CG CD1 doub Y N 345 -TYR CG CD2 sing Y N 346 -TYR CD1 CE1 sing Y N 347 -TYR CD1 HD1 sing N N 348 -TYR CD2 CE2 doub Y N 349 -TYR CD2 HD2 sing N N 350 -TYR CE1 CZ doub Y N 351 -TYR CE1 HE1 sing N N 352 -TYR CE2 CZ sing Y N 353 -TYR CE2 HE2 sing N N 354 -TYR CZ OH sing N N 355 -TYR OH HH sing N N 356 -TYR OXT HXT sing N N 357 -VAL N CA sing N N 358 -VAL N H sing N N 359 -VAL N H2 sing N N 360 -VAL CA C sing N N 361 -VAL CA CB sing N N 362 -VAL CA HA sing N N 363 -VAL C O doub N N 364 -VAL C OXT sing N N 365 -VAL CB CG1 sing N N 366 -VAL CB CG2 sing N N 367 -VAL CB HB sing N N 368 -VAL CG1 HG11 sing N N 369 -VAL CG1 HG12 sing N N 370 -VAL CG1 HG13 sing N N 371 -VAL CG2 HG21 sing N N 372 -VAL CG2 HG22 sing N N 373 -VAL CG2 HG23 sing N N 374 -VAL OXT HXT sing N N 375 -Y3 C1 C2 doub Y N 376 -Y3 C1 C6 sing Y N 377 -Y3 C1 O23 sing N N 378 -Y3 C2 C3 sing Y N 379 -Y3 C2 H2 sing N N 380 -Y3 C3 C4 doub Y N 381 -Y3 C3 S11 sing N N 382 -Y3 C4 C5 sing Y N 383 -Y3 C4 H4 sing N N 384 -Y3 C5 C6 doub Y N 385 -Y3 C5 C10 sing Y N 386 -Y3 C6 C7 sing Y N 387 -Y3 C7 C8 doub Y N 388 -Y3 C7 N15 sing N N 389 -Y3 C8 C9 sing Y N 390 -Y3 C8 H8 sing N N 391 -Y3 C9 C10 doub Y N 392 -Y3 C9 S19 sing N N 393 -Y3 C10 H10 sing N N 394 -Y3 S11 O12 doub N N 395 -Y3 S11 O13 doub N N 396 -Y3 S11 O14 sing N N 397 -Y3 O14 HO4 sing N N 398 -Y3 N15 C16 sing N N 399 -Y3 N15 HN5 sing N N 400 -Y3 C16 O17 doub N N 401 -Y3 C16 C18 sing N N 402 -Y3 C18 H181 sing N N 403 -Y3 C18 H182 sing N N 404 -Y3 C18 H183 sing N N 405 -Y3 S19 O20 doub N N 406 -Y3 S19 O21 doub N N 407 -Y3 S19 O22 sing N N 408 -Y3 O22 HO2 sing N N 409 -Y3 O23 HO3 sing N N 410 -# -_pdbx_initial_refinement_model.id 1 -_pdbx_initial_refinement_model.entity_id_list ? -_pdbx_initial_refinement_model.type 'experimental model' -_pdbx_initial_refinement_model.source_name PDB -_pdbx_initial_refinement_model.accession_code 1ASV -_pdbx_initial_refinement_model.details 'PDB ENTRY 1ASV' -# -_atom_sites.entry_id 1A5X -_atom_sites.fract_transf_matrix[1][1] 0.015050 -_atom_sites.fract_transf_matrix[1][2] 0.000000 -_atom_sites.fract_transf_matrix[1][3] 0.000000 -_atom_sites.fract_transf_matrix[2][1] 0.000000 -_atom_sites.fract_transf_matrix[2][2] 0.015050 -_atom_sites.fract_transf_matrix[2][3] 0.000000 -_atom_sites.fract_transf_matrix[3][1] 0.000000 -_atom_sites.fract_transf_matrix[3][2] 0.000000 -_atom_sites.fract_transf_matrix[3][3] 0.012303 -_atom_sites.fract_transf_vector[1] 0.00000 -_atom_sites.fract_transf_vector[2] 0.00000 -_atom_sites.fract_transf_vector[3] 0.00000 -# -loop_ -_atom_type.symbol -C -N -O -S -# -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.pdbx_formal_charge -_atom_site.auth_seq_id -_atom_site.auth_comp_id -_atom_site.auth_asym_id -_atom_site.auth_atom_id -_atom_site.pdbx_PDB_model_num -ATOM 1 N N . GLY A 1 3 ? 22.219 29.636 54.865 0.00 86.80 ? 54 GLY A N 1 -ATOM 2 C CA . GLY A 1 3 ? 21.678 28.321 55.171 0.00 86.40 ? 54 GLY A CA 1 -ATOM 3 C C . GLY A 1 3 ? 22.742 27.237 55.285 0.00 85.90 ? 54 GLY A C 1 -ATOM 4 O O . GLY A 1 3 ? 23.058 26.770 56.386 0.00 86.90 ? 54 GLY A O 1 -ATOM 5 N N . LEU A 1 4 ? 23.279 26.811 54.144 1.00 83.50 ? 55 LEU A N 1 -ATOM 6 C CA . LEU A 1 4 ? 24.304 25.765 54.123 1.00 79.10 ? 55 LEU A CA 1 -ATOM 7 C C . LEU A 1 4 ? 25.378 26.071 53.055 1.00 75.30 ? 55 LEU A C 1 -ATOM 8 O O . LEU A 1 4 ? 25.188 25.808 51.858 1.00 76.90 ? 55 LEU A O 1 -ATOM 9 C CB . LEU A 1 4 ? 23.648 24.394 53.868 1.00 79.50 ? 55 LEU A CB 1 -ATOM 10 C CG . LEU A 1 4 ? 22.150 24.218 54.176 1.00 79.30 ? 55 LEU A CG 1 -ATOM 11 C CD1 . LEU A 1 4 ? 21.604 23.020 53.403 1.00 79.00 ? 55 LEU A CD1 1 -ATOM 12 C CD2 . LEU A 1 4 ? 21.922 24.063 55.673 1.00 78.10 ? 55 LEU A CD2 1 -ATOM 13 N N . GLY A 1 5 ? 26.477 26.677 53.498 1.00 68.90 ? 56 GLY A N 1 -ATOM 14 C CA . GLY A 1 5 ? 27.566 27.057 52.612 1.00 60.20 ? 56 GLY A CA 1 -ATOM 15 C C . GLY A 1 5 ? 28.527 27.870 53.454 1.00 55.00 ? 56 GLY A C 1 -ATOM 16 O O . GLY A 1 5 ? 28.110 28.327 54.514 1.00 53.70 ? 56 GLY A O 1 -ATOM 17 N N . PRO A 1 6 ? 29.818 27.999 53.081 1.00 50.90 ? 57 PRO A N 1 -ATOM 18 C CA . PRO A 1 6 ? 30.799 28.529 54.032 1.00 47.90 ? 57 PRO A CA 1 -ATOM 19 C C . PRO A 1 6 ? 30.741 30.055 54.144 1.00 45.40 ? 57 PRO A C 1 -ATOM 20 O O . PRO A 1 6 ? 30.345 30.746 53.198 1.00 44.30 ? 57 PRO A O 1 -ATOM 21 C CB . PRO A 1 6 ? 32.131 28.020 53.486 1.00 47.90 ? 57 PRO A CB 1 -ATOM 22 C CG . PRO A 1 6 ? 31.911 27.925 52.005 1.00 48.30 ? 57 PRO A CG 1 -ATOM 23 C CD . PRO A 1 6 ? 30.420 27.786 51.752 1.00 50.00 ? 57 PRO A CD 1 -ATOM 24 N N . LEU A 1 7 ? 30.985 30.563 55.351 1.00 43.20 ? 58 LEU A N 1 -ATOM 25 C CA . LEU A 1 7 ? 30.904 32.001 55.594 1.00 41.00 ? 58 LEU A CA 1 -ATOM 26 C C . LEU A 1 7 ? 32.052 32.744 54.917 1.00 36.90 ? 58 LEU A C 1 -ATOM 27 O O . LEU A 1 7 ? 33.099 32.151 54.636 1.00 32.00 ? 58 LEU A O 1 -ATOM 28 C CB . LEU A 1 7 ? 30.874 32.294 57.093 1.00 43.80 ? 58 LEU A CB 1 -ATOM 29 C CG . LEU A 1 7 ? 29.446 32.644 57.546 1.00 47.70 ? 58 LEU A CG 1 -ATOM 30 C CD1 . LEU A 1 7 ? 29.298 32.496 59.043 1.00 48.10 ? 58 LEU A CD1 1 -ATOM 31 C CD2 . LEU A 1 7 ? 29.110 34.072 57.112 1.00 49.10 ? 58 LEU A CD2 1 -ATOM 32 N N . GLN A 1 8 ? 31.817 34.008 54.570 1.00 33.60 ? 59 GLN A N 1 -ATOM 33 C CA . GLN A 1 8 ? 32.810 34.775 53.827 1.00 30.40 ? 59 GLN A CA 1 -ATOM 34 C C . GLN A 1 8 ? 33.830 35.443 54.721 1.00 22.70 ? 59 GLN A C 1 -ATOM 35 O O . GLN A 1 8 ? 33.664 36.587 55.150 1.00 19.90 ? 59 GLN A O 1 -ATOM 36 C CB . GLN A 1 8 ? 32.124 35.792 52.920 1.00 37.60 ? 59 GLN A CB 1 -ATOM 37 C CG . GLN A 1 8 ? 32.233 35.417 51.430 1.00 45.30 ? 59 GLN A CG 1 -ATOM 38 C CD . GLN A 1 8 ? 33.508 35.944 50.763 1.00 48.50 ? 59 GLN A CD 1 -ATOM 39 O OE1 . GLN A 1 8 ? 34.609 35.812 51.301 1.00 49.80 ? 59 GLN A OE1 1 -ATOM 40 N NE2 . GLN A 1 8 ? 33.348 36.566 49.597 1.00 50.30 ? 59 GLN A NE2 1 -ATOM 41 N N . ILE A 1 9 ? 34.844 34.673 55.069 1.00 17.30 ? 60 ILE A N 1 -ATOM 42 C CA . ILE A 1 9 ? 35.870 35.115 55.997 1.00 16.10 ? 60 ILE A CA 1 -ATOM 43 C C . ILE A 1 9 ? 37.255 35.039 55.329 1.00 16.60 ? 60 ILE A C 1 -ATOM 44 O O . ILE A 1 9 ? 37.587 34.033 54.711 1.00 17.10 ? 60 ILE A O 1 -ATOM 45 C CB . ILE A 1 9 ? 35.815 34.240 57.268 1.00 16.70 ? 60 ILE A CB 1 -ATOM 46 C CG1 . ILE A 1 9 ? 34.410 34.360 57.882 1.00 17.10 ? 60 ILE A CG1 1 -ATOM 47 C CG2 . ILE A 1 9 ? 36.909 34.637 58.245 1.00 14.10 ? 60 ILE A CG2 1 -ATOM 48 C CD1 . ILE A 1 9 ? 34.278 33.727 59.215 1.00 21.50 ? 60 ILE A CD1 1 -ATOM 49 N N . TRP A 1 10 ? 38.013 36.133 55.376 1.00 12.10 ? 61 TRP A N 1 -ATOM 50 C CA . TRP A 1 10 ? 39.307 36.171 54.739 1.00 12.20 ? 61 TRP A CA 1 -ATOM 51 C C . TRP A 1 10 ? 40.367 36.012 55.798 1.00 11.50 ? 61 TRP A C 1 -ATOM 52 O O . TRP A 1 10 ? 40.126 36.356 56.950 1.00 13.80 ? 61 TRP A O 1 -ATOM 53 C CB . TRP A 1 10 ? 39.541 37.520 54.064 1.00 9.60 ? 61 TRP A CB 1 -ATOM 54 C CG . TRP A 1 10 ? 38.663 37.814 52.898 1.00 10.10 ? 61 TRP A CG 1 -ATOM 55 C CD1 . TRP A 1 10 ? 37.798 36.963 52.284 1.00 10.60 ? 61 TRP A CD1 1 -ATOM 56 C CD2 . TRP A 1 10 ? 38.593 39.048 52.172 1.00 11.10 ? 61 TRP A CD2 1 -ATOM 57 N NE1 . TRP A 1 10 ? 37.194 37.579 51.220 1.00 12.30 ? 61 TRP A NE1 1 -ATOM 58 C CE2 . TRP A 1 10 ? 37.665 38.861 51.119 1.00 11.60 ? 61 TRP A CE2 1 -ATOM 59 C CE3 . TRP A 1 10 ? 39.229 40.293 52.303 1.00 10.30 ? 61 TRP A CE3 1 -ATOM 60 C CZ2 . TRP A 1 10 ? 37.359 39.866 50.192 1.00 11.30 ? 61 TRP A CZ2 1 -ATOM 61 C CZ3 . TRP A 1 10 ? 38.927 41.302 51.374 1.00 10.80 ? 61 TRP A CZ3 1 -ATOM 62 C CH2 . TRP A 1 10 ? 37.997 41.072 50.332 1.00 11.90 ? 61 TRP A CH2 1 -ATOM 63 N N . GLN A 1 11 ? 41.566 35.601 55.386 1.00 11.40 ? 62 GLN A N 1 -ATOM 64 C CA . GLN A 1 11 ? 42.759 35.689 56.243 1.00 11.40 ? 62 GLN A CA 1 -ATOM 65 C C . GLN A 1 11 ? 43.743 36.516 55.433 1.00 12.30 ? 62 GLN A C 1 -ATOM 66 O O . GLN A 1 11 ? 43.965 36.209 54.267 1.00 13.20 ? 62 GLN A O 1 -ATOM 67 C CB . GLN A 1 11 ? 43.389 34.317 56.492 1.00 13.50 ? 62 GLN A CB 1 -ATOM 68 C CG . GLN A 1 11 ? 42.494 33.327 57.254 1.00 19.50 ? 62 GLN A CG 1 -ATOM 69 C CD . GLN A 1 11 ? 43.116 31.920 57.390 1.00 25.30 ? 62 GLN A CD 1 -ATOM 70 O OE1 . GLN A 1 11 ? 44.254 31.675 56.981 1.00 25.90 ? 62 GLN A OE1 1 -ATOM 71 N NE2 . GLN A 1 11 ? 42.357 30.999 57.961 1.00 28.10 ? 62 GLN A NE2 1 -ATOM 72 N N . THR A 1 12 ? 44.372 37.501 56.071 1.00 13.20 ? 63 THR A N 1 -ATOM 73 C CA . THR A 1 12 ? 45.308 38.405 55.407 1.00 13.20 ? 63 THR A CA 1 -ATOM 74 C C . THR A 1 12 ? 46.605 38.459 56.219 1.00 15.30 ? 63 THR A C 1 -ATOM 75 O O . THR A 1 12 ? 46.577 38.496 57.451 1.00 13.50 ? 63 THR A O 1 -ATOM 76 C CB . THR A 1 12 ? 44.717 39.850 55.285 1.00 12.70 ? 63 THR A CB 1 -ATOM 77 O OG1 . THR A 1 12 ? 43.507 39.804 54.517 1.00 13.20 ? 63 THR A OG1 1 -ATOM 78 C CG2 . THR A 1 12 ? 45.723 40.817 54.632 1.00 11.40 ? 63 THR A CG2 1 -ATOM 79 N N . ASP A 1 13 ? 47.727 38.555 55.505 1.00 15.70 ? 64 ASP A N 1 -ATOM 80 C CA . ASP A 1 13 ? 49.059 38.612 56.101 1.00 17.10 ? 64 ASP A CA 1 -ATOM 81 C C . ASP A 1 13 ? 50.020 39.291 55.119 1.00 15.20 ? 64 ASP A C 1 -ATOM 82 O O . ASP A 1 13 ? 49.688 39.453 53.958 1.00 12.50 ? 64 ASP A O 1 -ATOM 83 C CB . ASP A 1 13 ? 49.528 37.182 56.345 1.00 22.60 ? 64 ASP A CB 1 -ATOM 84 C CG . ASP A 1 13 ? 50.682 37.100 57.285 1.00 28.90 ? 64 ASP A CG 1 -ATOM 85 O OD1 . ASP A 1 13 ? 50.862 38.026 58.106 1.00 26.80 ? 64 ASP A OD1 1 -ATOM 86 O OD2 . ASP A 1 13 ? 51.386 36.065 57.219 1.00 34.70 ? 64 ASP A OD2 1 -ATOM 87 N N . PHE A 1 14 ? 51.158 39.754 55.622 1.00 13.50 ? 65 PHE A N 1 -ATOM 88 C CA . PHE A 1 14 ? 52.227 40.308 54.795 1.00 14.80 ? 65 PHE A CA 1 -ATOM 89 C C . PHE A 1 14 ? 53.409 39.360 54.851 1.00 15.80 ? 65 PHE A C 1 -ATOM 90 O O . PHE A 1 14 ? 53.708 38.805 55.918 1.00 16.70 ? 65 PHE A O 1 -ATOM 91 C CB . PHE A 1 14 ? 52.693 41.655 55.328 1.00 13.90 ? 65 PHE A CB 1 -ATOM 92 C CG . PHE A 1 14 ? 51.871 42.808 54.865 1.00 16.40 ? 65 PHE A CG 1 -ATOM 93 C CD1 . PHE A 1 14 ? 52.193 43.478 53.698 1.00 18.20 ? 65 PHE A CD1 1 -ATOM 94 C CD2 . PHE A 1 14 ? 50.808 43.269 55.631 1.00 17.50 ? 65 PHE A CD2 1 -ATOM 95 C CE1 . PHE A 1 14 ? 51.466 44.601 53.288 1.00 19.90 ? 65 PHE A CE1 1 -ATOM 96 C CE2 . PHE A 1 14 ? 50.084 44.380 55.235 1.00 17.80 ? 65 PHE A CE2 1 -ATOM 97 C CZ . PHE A 1 14 ? 50.410 45.051 54.064 1.00 18.90 ? 65 PHE A CZ 1 -ATOM 98 N N . THR A 1 15 ? 54.079 39.180 53.713 1.00 14.30 ? 66 THR A N 1 -ATOM 99 C CA . THR A 1 15 ? 55.288 38.371 53.658 1.00 13.60 ? 66 THR A CA 1 -ATOM 100 C C . THR A 1 15 ? 56.350 39.103 52.832 1.00 14.90 ? 66 THR A C 1 -ATOM 101 O O . THR A 1 15 ? 56.025 39.889 51.920 1.00 14.50 ? 66 THR A O 1 -ATOM 102 C CB . THR A 1 15 ? 54.981 36.987 53.070 1.00 14.50 ? 66 THR A CB 1 -ATOM 103 O OG1 . THR A 1 15 ? 56.057 36.100 53.372 1.00 18.90 ? 66 THR A OG1 1 -ATOM 104 C CG2 . THR A 1 15 ? 54.819 37.032 51.566 1.00 14.90 ? 66 THR A CG2 1 -ATOM 105 N N . LEU A 1 16 ? 57.608 38.954 53.225 1.00 12.90 ? 67 LEU A N 1 -ATOM 106 C CA . LEU A 1 16 ? 58.701 39.643 52.551 1.00 13.50 ? 67 LEU A CA 1 -ATOM 107 C C . LEU A 1 16 ? 59.261 38.802 51.423 1.00 13.60 ? 67 LEU A C 1 -ATOM 108 O O . LEU A 1 16 ? 59.566 37.623 51.612 1.00 17.30 ? 67 LEU A O 1 -ATOM 109 C CB . LEU A 1 16 ? 59.801 39.959 53.566 1.00 15.70 ? 67 LEU A CB 1 -ATOM 110 C CG . LEU A 1 16 ? 61.030 40.800 53.194 1.00 19.40 ? 67 LEU A CG 1 -ATOM 111 C CD1 . LEU A 1 16 ? 60.632 42.104 52.508 1.00 17.00 ? 67 LEU A CD1 1 -ATOM 112 C CD2 . LEU A 1 16 ? 61.798 41.100 54.482 1.00 18.80 ? 67 LEU A CD2 1 -ATOM 113 N N . GLU A 1 17 ? 59.428 39.401 50.254 1.00 12.60 ? 68 GLU A N 1 -ATOM 114 C CA . GLU A 1 17 ? 59.979 38.673 49.107 1.00 14.10 ? 68 GLU A CA 1 -ATOM 115 C C . GLU A 1 17 ? 60.977 39.584 48.352 1.00 15.10 ? 68 GLU A C 1 -ATOM 116 O O . GLU A 1 17 ? 60.596 40.441 47.541 1.00 14.90 ? 68 GLU A O 1 -ATOM 117 C CB . GLU A 1 17 ? 58.838 38.173 48.174 1.00 12.70 ? 68 GLU A CB 1 -ATOM 118 C CG . GLU A 1 17 ? 59.291 37.607 46.795 1.00 14.30 ? 68 GLU A CG 1 -ATOM 119 C CD . GLU A 1 17 ? 60.297 36.500 46.947 1.00 19.90 ? 68 GLU A CD 1 -ATOM 120 O OE1 . GLU A 1 17 ? 59.897 35.369 47.282 1.00 21.00 ? 68 GLU A OE1 1 -ATOM 121 O OE2 . GLU A 1 17 ? 61.512 36.783 46.890 1.00 19.10 ? 68 GLU A OE2 1 -ATOM 122 N N . PRO A 1 18 ? 62.268 39.467 48.681 1.00 15.80 ? 69 PRO A N 1 -ATOM 123 C CA . PRO A 1 18 ? 63.290 40.357 48.134 1.00 15.00 ? 69 PRO A CA 1 -ATOM 124 C C . PRO A 1 18 ? 63.395 40.331 46.609 1.00 16.40 ? 69 PRO A C 1 -ATOM 125 O O . PRO A 1 18 ? 63.903 41.265 46.015 1.00 16.20 ? 69 PRO A O 1 -ATOM 126 C CB . PRO A 1 18 ? 64.580 39.859 48.776 1.00 19.10 ? 69 PRO A CB 1 -ATOM 127 C CG . PRO A 1 18 ? 64.146 39.063 49.965 1.00 21.20 ? 69 PRO A CG 1 -ATOM 128 C CD . PRO A 1 18 ? 62.863 38.410 49.514 1.00 18.20 ? 69 PRO A CD 1 -ATOM 129 N N . ARG A 1 19 ? 62.947 39.260 45.967 1.00 15.10 ? 70 ARG A N 1 -ATOM 130 C CA . ARG A 1 19 ? 62.966 39.200 44.511 1.00 16.10 ? 70 ARG A CA 1 -ATOM 131 C C . ARG A 1 19 ? 62.085 40.278 43.878 1.00 15.30 ? 70 ARG A C 1 -ATOM 132 O O . ARG A 1 19 ? 62.229 40.608 42.695 1.00 13.70 ? 70 ARG A O 1 -ATOM 133 C CB . ARG A 1 19 ? 62.469 37.829 44.033 1.00 22.30 ? 70 ARG A CB 1 -ATOM 134 C CG . ARG A 1 19 ? 63.523 36.749 44.039 1.00 29.30 ? 70 ARG A CG 1 -ATOM 135 C CD . ARG A 1 19 ? 62.933 35.439 43.572 1.00 37.20 ? 70 ARG A CD 1 -ATOM 136 N NE . ARG A 1 19 ? 63.522 34.273 44.250 1.00 45.00 ? 70 ARG A NE 1 -ATOM 137 C CZ . ARG A 1 19 ? 64.499 33.505 43.754 1.00 46.70 ? 70 ARG A CZ 1 -ATOM 138 N NH1 . ARG A 1 19 ? 65.181 33.864 42.667 1.00 44.80 ? 70 ARG A NH1 1 -ATOM 139 N NH2 . ARG A 1 19 ? 64.886 32.431 44.434 1.00 48.50 ? 70 ARG A NH2 1 -ATOM 140 N N . MET A 1 20 ? 61.178 40.823 44.677 1.00 12.60 ? 71 MET A N 1 -ATOM 141 C CA . MET A 1 20 ? 60.232 41.805 44.200 1.00 13.40 ? 71 MET A CA 1 -ATOM 142 C C . MET A 1 20 ? 60.598 43.227 44.631 1.00 13.60 ? 71 MET A C 1 -ATOM 143 O O . MET A 1 20 ? 59.767 44.127 44.549 1.00 13.60 ? 71 MET A O 1 -ATOM 144 C CB . MET A 1 20 ? 58.834 41.433 44.715 1.00 14.20 ? 71 MET A CB 1 -ATOM 145 C CG . MET A 1 20 ? 58.228 40.185 44.040 1.00 19.00 ? 71 MET A CG 1 -ATOM 146 S SD . MET A 1 20 ? 57.619 40.531 42.358 1.00 24.60 ? 71 MET A SD 1 -ATOM 147 C CE . MET A 1 20 ? 56.807 39.014 41.923 1.00 29.50 ? 71 MET A CE 1 -ATOM 148 N N . ALA A 1 21 ? 61.815 43.427 45.142 1.00 14.20 ? 72 ALA A N 1 -ATOM 149 C CA . ALA A 1 21 ? 62.254 44.754 45.600 1.00 13.90 ? 72 ALA A CA 1 -ATOM 150 C C . ALA A 1 21 ? 62.314 45.725 44.411 1.00 14.20 ? 72 ALA A C 1 -ATOM 151 O O . ALA A 1 21 ? 62.605 45.308 43.295 1.00 14.80 ? 72 ALA A O 1 -ATOM 152 C CB . ALA A 1 21 ? 63.610 44.647 46.266 1.00 12.80 ? 72 ALA A CB 1 -ATOM 153 N N . PRO A 1 22 ? 62.023 47.025 44.626 1.00 14.10 ? 73 PRO A N 1 -ATOM 154 C CA . PRO A 1 22 ? 61.857 47.705 45.917 1.00 14.80 ? 73 PRO A CA 1 -ATOM 155 C C . PRO A 1 22 ? 60.490 47.505 46.584 1.00 15.80 ? 73 PRO A C 1 -ATOM 156 O O . PRO A 1 22 ? 60.362 47.710 47.781 1.00 20.10 ? 73 PRO A O 1 -ATOM 157 C CB . PRO A 1 22 ? 62.115 49.182 45.576 1.00 16.40 ? 73 PRO A CB 1 -ATOM 158 C CG . PRO A 1 22 ? 61.739 49.311 44.146 1.00 13.30 ? 73 PRO A CG 1 -ATOM 159 C CD . PRO A 1 22 ? 62.113 48.001 43.516 1.00 16.50 ? 73 PRO A CD 1 -ATOM 160 N N . ARG A 1 23 ? 59.490 47.025 45.855 1.00 13.70 ? 74 ARG A N 1 -ATOM 161 C CA . ARG A 1 23 ? 58.197 46.764 46.484 1.00 14.10 ? 74 ARG A CA 1 -ATOM 162 C C . ARG A 1 23 ? 58.097 45.300 46.879 1.00 13.40 ? 74 ARG A C 1 -ATOM 163 O O . ARG A 1 23 ? 57.331 44.525 46.312 1.00 13.90 ? 74 ARG A O 1 -ATOM 164 C CB . ARG A 1 23 ? 57.066 47.190 45.550 1.00 17.10 ? 74 ARG A CB 1 -ATOM 165 C CG . ARG A 1 23 ? 56.978 48.708 45.456 1.00 23.10 ? 74 ARG A CG 1 -ATOM 166 C CD . ARG A 1 23 ? 56.423 49.180 44.163 1.00 32.20 ? 74 ARG A CD 1 -ATOM 167 N NE . ARG A 1 23 ? 54.987 48.967 44.083 1.00 40.00 ? 74 ARG A NE 1 -ATOM 168 C CZ . ARG A 1 23 ? 54.378 48.332 43.081 1.00 45.40 ? 74 ARG A CZ 1 -ATOM 169 N NH1 . ARG A 1 23 ? 55.087 47.768 42.108 1.00 49.10 ? 74 ARG A NH1 1 -ATOM 170 N NH2 . ARG A 1 23 ? 53.060 48.186 43.089 1.00 48.30 ? 74 ARG A NH2 1 -ATOM 171 N N . SER A 1 24 ? 58.897 44.925 47.865 1.00 12.20 ? 75 SER A N 1 -ATOM 172 C CA . SER A 1 24 ? 59.010 43.525 48.250 1.00 13.90 ? 75 SER A CA 1 -ATOM 173 C C . SER A 1 24 ? 58.058 43.028 49.347 1.00 13.20 ? 75 SER A C 1 -ATOM 174 O O . SER A 1 24 ? 58.094 41.851 49.715 1.00 14.70 ? 75 SER A O 1 -ATOM 175 C CB . SER A 1 24 ? 60.467 43.209 48.629 1.00 14.80 ? 75 SER A CB 1 -ATOM 176 O OG . SER A 1 24 ? 60.950 44.222 49.459 1.00 18.40 ? 75 SER A OG 1 -ATOM 177 N N . TRP A 1 25 ? 57.208 43.900 49.868 1.00 10.90 ? 76 TRP A N 1 -ATOM 178 C CA . TRP A 1 25 ? 56.215 43.448 50.818 1.00 12.60 ? 76 TRP A CA 1 -ATOM 179 C C . TRP A 1 25 ? 54.943 43.014 50.115 1.00 12.90 ? 76 TRP A C 1 -ATOM 180 O O . TRP A 1 25 ? 54.254 43.822 49.499 1.00 17.50 ? 76 TRP A O 1 -ATOM 181 C CB . TRP A 1 25 ? 55.921 44.559 51.787 1.00 14.80 ? 76 TRP A CB 1 -ATOM 182 C CG . TRP A 1 25 ? 56.945 44.605 52.793 1.00 16.90 ? 76 TRP A CG 1 -ATOM 183 C CD1 . TRP A 1 25 ? 57.873 45.564 52.950 1.00 18.10 ? 76 TRP A CD1 1 -ATOM 184 C CD2 . TRP A 1 25 ? 57.120 43.671 53.863 1.00 19.10 ? 76 TRP A CD2 1 -ATOM 185 N NE1 . TRP A 1 25 ? 58.612 45.306 54.069 1.00 22.00 ? 76 TRP A NE1 1 -ATOM 186 C CE2 . TRP A 1 25 ? 58.157 44.160 54.661 1.00 19.80 ? 76 TRP A CE2 1 -ATOM 187 C CE3 . TRP A 1 25 ? 56.458 42.493 54.250 1.00 20.30 ? 76 TRP A CE3 1 -ATOM 188 C CZ2 . TRP A 1 25 ? 58.557 43.523 55.848 1.00 23.80 ? 76 TRP A CZ2 1 -ATOM 189 C CZ3 . TRP A 1 25 ? 56.851 41.852 55.429 1.00 24.30 ? 76 TRP A CZ3 1 -ATOM 190 C CH2 . TRP A 1 25 ? 57.890 42.374 56.215 1.00 23.00 ? 76 TRP A CH2 1 -ATOM 191 N N . LEU A 1 26 ? 54.722 41.714 50.075 1.00 12.90 ? 77 LEU A N 1 -ATOM 192 C CA . LEU A 1 26 ? 53.520 41.163 49.461 1.00 13.30 ? 77 LEU A CA 1 -ATOM 193 C C . LEU A 1 26 ? 52.397 40.995 50.485 1.00 12.60 ? 77 LEU A C 1 -ATOM 194 O O . LEU A 1 26 ? 52.599 40.395 51.543 1.00 14.30 ? 77 LEU A O 1 -ATOM 195 C CB . LEU A 1 26 ? 53.829 39.816 48.789 1.00 13.50 ? 77 LEU A CB 1 -ATOM 196 C CG . LEU A 1 26 ? 55.025 39.763 47.815 1.00 12.90 ? 77 LEU A CG 1 -ATOM 197 C CD1 . LEU A 1 26 ? 55.178 38.337 47.283 1.00 14.50 ? 77 LEU A CD1 1 -ATOM 198 C CD2 . LEU A 1 26 ? 54.817 40.735 46.671 1.00 13.70 ? 77 LEU A CD2 1 -ATOM 199 N N . ALA A 1 27 ? 51.247 41.612 50.219 1.00 10.40 ? 78 ALA A N 1 -ATOM 200 C CA . ALA A 1 27 ? 50.071 41.416 51.065 1.00 8.40 ? 78 ALA A CA 1 -ATOM 201 C C . ALA A 1 27 ? 49.294 40.288 50.385 1.00 9.80 ? 78 ALA A C 1 -ATOM 202 O O . ALA A 1 27 ? 49.095 40.305 49.170 1.00 9.70 ? 78 ALA A O 1 -ATOM 203 C CB . ALA A 1 27 ? 49.249 42.700 51.124 1.00 9.00 ? 78 ALA A CB 1 -ATOM 204 N N . VAL A 1 28 ? 48.901 39.279 51.152 1.00 10.10 ? 79 VAL A N 1 -ATOM 205 C CA . VAL A 1 28 ? 48.247 38.093 50.592 1.00 11.90 ? 79 VAL A CA 1 -ATOM 206 C C . VAL A 1 28 ? 46.949 37.850 51.357 1.00 13.30 ? 79 VAL A C 1 -ATOM 207 O O . VAL A 1 28 ? 46.937 37.895 52.594 1.00 12.10 ? 79 VAL A O 1 -ATOM 208 C CB . VAL A 1 28 ? 49.129 36.823 50.760 1.00 13.90 ? 79 VAL A CB 1 -ATOM 209 C CG1 . VAL A 1 28 ? 48.422 35.600 50.131 1.00 14.20 ? 79 VAL A CG1 1 -ATOM 210 C CG2 . VAL A 1 28 ? 50.574 37.066 50.164 1.00 16.90 ? 79 VAL A CG2 1 -ATOM 211 N N . THR A 1 29 ? 45.865 37.625 50.627 1.00 12.60 ? 80 THR A N 1 -ATOM 212 C CA . THR A 1 29 ? 44.565 37.385 51.238 1.00 13.30 ? 80 THR A CA 1 -ATOM 213 C C . THR A 1 29 ? 44.041 36.086 50.681 1.00 13.90 ? 80 THR A C 1 -ATOM 214 O O . THR A 1 29 ? 44.100 35.867 49.480 1.00 14.80 ? 80 THR A O 1 -ATOM 215 C CB . THR A 1 29 ? 43.555 38.522 50.905 1.00 14.80 ? 80 THR A CB 1 -ATOM 216 O OG1 . THR A 1 29 ? 43.782 39.631 51.791 1.00 11.20 ? 80 THR A OG1 1 -ATOM 217 C CG2 . THR A 1 29 ? 42.106 38.030 51.075 1.00 12.10 ? 80 THR A CG2 1 -ATOM 218 N N . VAL A 1 30 ? 43.696 35.168 51.571 1.00 13.00 ? 81 VAL A N 1 -ATOM 219 C CA . VAL A 1 30 ? 43.022 33.950 51.167 1.00 15.00 ? 81 VAL A CA 1 -ATOM 220 C C . VAL A 1 30 ? 41.557 34.034 51.605 1.00 15.20 ? 81 VAL A C 1 -ATOM 221 O O . VAL A 1 30 ? 41.252 34.450 52.739 1.00 15.20 ? 81 VAL A O 1 -ATOM 222 C CB . VAL A 1 30 ? 43.673 32.700 51.802 1.00 16.90 ? 81 VAL A CB 1 -ATOM 223 C CG1 . VAL A 1 30 ? 42.920 31.431 51.372 1.00 20.50 ? 81 VAL A CG1 1 -ATOM 224 C CG2 . VAL A 1 30 ? 45.081 32.597 51.335 1.00 20.50 ? 81 VAL A CG2 1 -ATOM 225 N N . ASP A 1 31 ? 40.659 33.750 50.669 1.00 14.90 ? 82 ASP A N 1 -ATOM 226 C CA . ASP A 1 31 ? 39.233 33.660 50.964 1.00 17.80 ? 82 ASP A CA 1 -ATOM 227 C C . ASP A 1 31 ? 38.989 32.230 51.377 1.00 19.60 ? 82 ASP A C 1 -ATOM 228 O O . ASP A 1 31 ? 39.078 31.333 50.544 1.00 18.30 ? 82 ASP A O 1 -ATOM 229 C CB . ASP A 1 31 ? 38.407 33.970 49.717 1.00 20.20 ? 82 ASP A CB 1 -ATOM 230 C CG . ASP A 1 31 ? 36.909 33.851 49.959 1.00 23.70 ? 82 ASP A CG 1 -ATOM 231 O OD1 . ASP A 1 31 ? 36.473 33.413 51.023 1.00 23.50 ? 82 ASP A OD1 1 -ATOM 232 O OD2 . ASP A 1 31 ? 36.143 34.202 49.056 1.00 33.80 ? 82 ASP A OD2 1 -ATOM 233 N N . THR A 1 32 ? 38.696 32.022 52.659 1.00 20.10 ? 83 THR A N 1 -ATOM 234 C CA . THR A 1 32 ? 38.526 30.664 53.173 1.00 23.60 ? 83 THR A CA 1 -ATOM 235 C C . THR A 1 32 ? 37.289 30.009 52.584 1.00 23.80 ? 83 THR A C 1 -ATOM 236 O O . THR A 1 32 ? 37.211 28.804 52.528 1.00 25.60 ? 83 THR A O 1 -ATOM 237 C CB . THR A 1 32 ? 38.438 30.604 54.724 1.00 23.20 ? 83 THR A CB 1 -ATOM 238 O OG1 . THR A 1 32 ? 37.246 31.258 55.180 1.00 25.30 ? 83 THR A OG1 1 -ATOM 239 C CG2 . THR A 1 32 ? 39.649 31.263 55.364 1.00 22.10 ? 83 THR A CG2 1 -ATOM 240 N N . ALA A 1 33 ? 36.351 30.794 52.076 1.00 25.90 ? 84 ALA A N 1 -ATOM 241 C CA . ALA A 1 33 ? 35.166 30.196 51.483 1.00 30.80 ? 84 ALA A CA 1 -ATOM 242 C C . ALA A 1 33 ? 35.478 29.572 50.122 1.00 33.90 ? 84 ALA A C 1 -ATOM 243 O O . ALA A 1 33 ? 34.889 28.546 49.771 1.00 37.50 ? 84 ALA A O 1 -ATOM 244 C CB . ALA A 1 33 ? 34.038 31.232 51.335 1.00 30.80 ? 84 ALA A CB 1 -ATOM 245 N N . SER A 1 34 ? 36.368 30.190 49.340 1.00 34.00 ? 85 SER A N 1 -ATOM 246 C CA . SER A 1 34 ? 36.642 29.711 47.971 1.00 31.60 ? 85 SER A CA 1 -ATOM 247 C C . SER A 1 34 ? 38.083 29.259 47.734 1.00 31.90 ? 85 SER A C 1 -ATOM 248 O O . SER A 1 34 ? 38.410 28.688 46.682 1.00 33.20 ? 85 SER A O 1 -ATOM 249 C CB . SER A 1 34 ? 36.304 30.804 46.968 1.00 30.90 ? 85 SER A CB 1 -ATOM 250 O OG . SER A 1 34 ? 37.254 31.849 47.062 1.00 34.10 ? 85 SER A OG 1 -ATOM 251 N N . SER A 1 35 ? 38.922 29.481 48.737 1.00 29.40 ? 86 SER A N 1 -ATOM 252 C CA . SER A 1 35 ? 40.345 29.272 48.623 1.00 29.30 ? 86 SER A CA 1 -ATOM 253 C C . SER A 1 35 ? 40.997 30.172 47.577 1.00 25.20 ? 86 SER A C 1 -ATOM 254 O O . SER A 1 35 ? 42.145 29.966 47.242 1.00 28.00 ? 86 SER A O 1 -ATOM 255 C CB . SER A 1 35 ? 40.641 27.812 48.310 1.00 34.60 ? 86 SER A CB 1 -ATOM 256 O OG . SER A 1 35 ? 41.316 27.212 49.413 1.00 44.20 ? 86 SER A OG 1 -ATOM 257 N N . ALA A 1 36 ? 40.295 31.191 47.094 1.00 21.80 ? 87 ALA A N 1 -ATOM 258 C CA . ALA A 1 36 ? 40.914 32.141 46.162 1.00 18.00 ? 87 ALA A CA 1 -ATOM 259 C C . ALA A 1 36 ? 42.015 32.930 46.883 1.00 18.00 ? 87 ALA A C 1 -ATOM 260 O O . ALA A 1 36 ? 41.914 33.210 48.088 1.00 15.70 ? 87 ALA A O 1 -ATOM 261 C CB . ALA A 1 36 ? 39.872 33.099 45.597 1.00 18.40 ? 87 ALA A CB 1 -ATOM 262 N N . ILE A 1 37 ? 43.059 33.273 46.140 1.00 15.30 ? 88 ILE A N 1 -ATOM 263 C CA . ILE A 1 37 ? 44.185 34.033 46.639 1.00 16.40 ? 88 ILE A CA 1 -ATOM 264 C C . ILE A 1 37 ? 44.302 35.373 45.905 1.00 14.80 ? 88 ILE A C 1 -ATOM 265 O O . ILE A 1 37 ? 44.193 35.414 44.690 1.00 16.30 ? 88 ILE A O 1 -ATOM 266 C CB . ILE A 1 37 ? 45.469 33.244 46.413 1.00 20.90 ? 88 ILE A CB 1 -ATOM 267 C CG1 . ILE A 1 37 ? 45.419 31.970 47.269 1.00 24.60 ? 88 ILE A CG1 1 -ATOM 268 C CG2 . ILE A 1 37 ? 46.694 34.090 46.765 1.00 23.50 ? 88 ILE A CG2 1 -ATOM 269 C CD1 . ILE A 1 37 ? 46.340 30.833 46.780 1.00 26.90 ? 88 ILE A CD1 1 -ATOM 270 N N . VAL A 1 38 ? 44.375 36.468 46.654 1.00 13.50 ? 89 VAL A N 1 -ATOM 271 C CA . VAL A 1 38 ? 44.675 37.795 46.095 1.00 14.70 ? 89 VAL A CA 1 -ATOM 272 C C . VAL A 1 38 ? 46.002 38.316 46.669 1.00 13.90 ? 89 VAL A C 1 -ATOM 273 O O . VAL A 1 38 ? 46.206 38.292 47.906 1.00 13.20 ? 89 VAL A O 1 -ATOM 274 C CB . VAL A 1 38 ? 43.577 38.863 46.422 1.00 14.40 ? 89 VAL A CB 1 -ATOM 275 C CG1 . VAL A 1 38 ? 44.002 40.245 45.844 1.00 14.20 ? 89 VAL A CG1 1 -ATOM 276 C CG2 . VAL A 1 38 ? 42.229 38.439 45.833 1.00 18.20 ? 89 VAL A CG2 1 -ATOM 277 N N . VAL A 1 39 ? 46.868 38.845 45.799 1.00 10.50 ? 90 VAL A N 1 -ATOM 278 C CA . VAL A 1 39 ? 48.159 39.367 46.248 1.00 11.00 ? 90 VAL A CA 1 -ATOM 279 C C . VAL A 1 39 ? 48.475 40.700 45.590 1.00 12.30 ? 90 VAL A C 1 -ATOM 280 O O . VAL A 1 39 ? 48.092 40.920 44.455 1.00 11.90 ? 90 VAL A O 1 -ATOM 281 C CB . VAL A 1 39 ? 49.318 38.346 45.991 1.00 12.40 ? 90 VAL A CB 1 -ATOM 282 C CG1 . VAL A 1 39 ? 49.356 37.911 44.556 1.00 14.60 ? 90 VAL A CG1 1 -ATOM 283 C CG2 . VAL A 1 39 ? 50.659 38.946 46.412 1.00 12.30 ? 90 VAL A CG2 1 -ATOM 284 N N . THR A 1 40 ? 48.999 41.644 46.365 1.00 11.10 ? 91 THR A N 1 -ATOM 285 C CA . THR A 1 40 ? 49.426 42.942 45.829 1.00 12.60 ? 91 THR A CA 1 -ATOM 286 C C . THR A 1 40 ? 50.806 43.204 46.432 1.00 13.50 ? 91 THR A C 1 -ATOM 287 O O . THR A 1 40 ? 51.135 42.604 47.451 1.00 14.00 ? 91 THR A O 1 -ATOM 288 C CB . THR A 1 40 ? 48.474 44.097 46.258 1.00 11.90 ? 91 THR A CB 1 -ATOM 289 O OG1 . THR A 1 40 ? 48.301 44.069 47.673 1.00 11.50 ? 91 THR A OG1 1 -ATOM 290 C CG2 . THR A 1 40 ? 47.101 43.959 45.604 1.00 9.90 ? 91 THR A CG2 1 -ATOM 291 N N . GLN A 1 41 ? 51.604 44.079 45.818 1.00 12.70 ? 92 GLN A N 1 -ATOM 292 C CA . GLN A 1 41 ? 52.922 44.398 46.363 1.00 12.90 ? 92 GLN A CA 1 -ATOM 293 C C . GLN A 1 41 ? 53.068 45.832 46.821 1.00 12.00 ? 92 GLN A C 1 -ATOM 294 O O . GLN A 1 41 ? 52.424 46.746 46.312 1.00 13.10 ? 92 GLN A O 1 -ATOM 295 C CB . GLN A 1 41 ? 54.019 44.039 45.367 1.00 19.00 ? 92 GLN A CB 1 -ATOM 296 C CG . GLN A 1 41 ? 54.169 44.966 44.231 1.00 19.30 ? 92 GLN A CG 1 -ATOM 297 C CD . GLN A 1 41 ? 55.198 44.459 43.219 1.00 21.90 ? 92 GLN A CD 1 -ATOM 298 O OE1 . GLN A 1 41 ? 54.859 44.275 42.052 1.00 21.10 ? 92 GLN A OE1 1 -ATOM 299 N NE2 . GLN A 1 41 ? 56.455 44.242 43.658 1.00 15.10 ? 92 GLN A NE2 1 -ATOM 300 N N . HIS A 1 42 ? 53.863 46.005 47.857 1.00 12.30 ? 93 HIS A N 1 -ATOM 301 C CA . HIS A 1 42 ? 53.953 47.269 48.545 1.00 14.00 ? 93 HIS A CA 1 -ATOM 302 C C . HIS A 1 42 ? 55.424 47.553 48.905 1.00 15.70 ? 93 HIS A C 1 -ATOM 303 O O . HIS A 1 42 ? 56.203 46.617 49.123 1.00 13.00 ? 93 HIS A O 1 -ATOM 304 C CB . HIS A 1 42 ? 53.124 47.199 49.838 1.00 10.40 ? 93 HIS A CB 1 -ATOM 305 C CG . HIS A 1 42 ? 51.694 46.857 49.609 1.00 11.10 ? 93 HIS A CG 1 -ATOM 306 N ND1 . HIS A 1 42 ? 50.780 47.787 49.178 1.00 13.10 ? 93 HIS A ND1 1 -ATOM 307 C CD2 . HIS A 1 42 ? 51.092 45.641 49.516 1.00 10.40 ? 93 HIS A CD2 1 -ATOM 308 C CE1 . HIS A 1 42 ? 49.685 47.103 48.807 1.00 13.40 ? 93 HIS A CE1 1 -ATOM 309 N NE2 . HIS A 1 42 ? 49.876 45.816 49.002 1.00 12.40 ? 93 HIS A NE2 1 -ATOM 310 N N . GLY A 1 43 ? 55.743 48.842 49.075 1.00 16.10 ? 94 GLY A N 1 -ATOM 311 C CA . GLY A 1 43 ? 57.064 49.261 49.507 1.00 17.70 ? 94 GLY A CA 1 -ATOM 312 C C . GLY A 1 43 ? 57.259 49.157 51.011 1.00 20.30 ? 94 GLY A C 1 -ATOM 313 O O . GLY A 1 43 ? 58.375 48.952 51.465 1.00 21.30 ? 94 GLY A O 1 -ATOM 314 N N . ARG A 1 44 ? 56.185 49.274 51.785 1.00 20.40 ? 95 ARG A N 1 -ATOM 315 C CA . ARG A 1 44 ? 56.291 49.258 53.241 1.00 23.30 ? 95 ARG A CA 1 -ATOM 316 C C . ARG A 1 44 ? 55.065 48.577 53.814 1.00 22.80 ? 95 ARG A C 1 -ATOM 317 O O . ARG A 1 44 ? 54.026 48.578 53.177 1.00 21.60 ? 95 ARG A O 1 -ATOM 318 C CB . ARG A 1 44 ? 56.322 50.686 53.800 1.00 30.10 ? 95 ARG A CB 1 -ATOM 319 C CG . ARG A 1 44 ? 57.415 51.604 53.285 1.00 39.70 ? 95 ARG A CG 1 -ATOM 320 C CD . ARG A 1 44 ? 58.806 51.212 53.807 1.00 46.40 ? 95 ARG A CD 1 -ATOM 321 N NE . ARG A 1 44 ? 58.955 51.236 55.272 1.00 52.80 ? 95 ARG A NE 1 -ATOM 322 C CZ . ARG A 1 44 ? 59.801 52.032 55.932 1.00 53.40 ? 95 ARG A CZ 1 -ATOM 323 N NH1 . ARG A 1 44 ? 60.393 53.036 55.294 1.00 53.70 ? 95 ARG A NH1 1 -ATOM 324 N NH2 . ARG A 1 44 ? 59.939 51.923 57.251 1.00 51.90 ? 95 ARG A NH2 1 -ATOM 325 N N . VAL A 1 45 ? 55.151 48.063 55.039 1.00 21.80 ? 96 VAL A N 1 -ATOM 326 C CA . VAL A 1 45 ? 53.973 47.502 55.689 1.00 25.40 ? 96 VAL A CA 1 -ATOM 327 C C . VAL A 1 45 ? 53.379 48.546 56.611 1.00 25.80 ? 96 VAL A C 1 -ATOM 328 O O . VAL A 1 45 ? 53.835 48.734 57.728 1.00 29.90 ? 96 VAL A O 1 -ATOM 329 C CB . VAL A 1 45 ? 54.283 46.271 56.517 1.00 26.50 ? 96 VAL A CB 1 -ATOM 330 C CG1 . VAL A 1 45 ? 53.005 45.735 57.152 1.00 26.70 ? 96 VAL A CG1 1 -ATOM 331 C CG2 . VAL A 1 45 ? 54.892 45.226 55.644 1.00 27.70 ? 96 VAL A CG2 1 -ATOM 332 N N . THR A 1 46 ? 52.460 49.326 56.076 1.00 24.80 ? 97 THR A N 1 -ATOM 333 C CA . THR A 1 46 ? 51.787 50.377 56.834 1.00 22.80 ? 97 THR A CA 1 -ATOM 334 C C . THR A 1 46 ? 50.276 50.107 56.858 1.00 23.20 ? 97 THR A C 1 -ATOM 335 O O . THR A 1 46 ? 49.779 49.212 56.148 1.00 21.30 ? 97 THR A O 1 -ATOM 336 C CB . THR A 1 46 ? 52.037 51.718 56.171 1.00 21.80 ? 97 THR A CB 1 -ATOM 337 O OG1 . THR A 1 46 ? 51.400 51.727 54.885 1.00 23.10 ? 97 THR A OG1 1 -ATOM 338 C CG2 . THR A 1 46 ? 53.527 51.933 55.987 1.00 24.00 ? 97 THR A CG2 1 -ATOM 339 N N . SER A 1 47 ? 49.546 50.912 57.634 1.00 22.80 ? 98 SER A N 1 -ATOM 340 C CA . SER A 1 47 ? 48.093 50.804 57.726 1.00 20.50 ? 98 SER A CA 1 -ATOM 341 C C . SER A 1 47 ? 47.485 51.077 56.375 1.00 17.60 ? 98 SER A C 1 -ATOM 342 O O . SER A 1 47 ? 46.650 50.327 55.902 1.00 15.50 ? 98 SER A O 1 -ATOM 343 C CB . SER A 1 47 ? 47.542 51.804 58.750 1.00 20.80 ? 98 SER A CB 1 -ATOM 344 O OG . SER A 1 47 ? 47.887 51.388 60.063 1.00 23.10 ? 98 SER A OG 1 -ATOM 345 N N . VAL A 1 48 ? 48.054 52.053 55.685 1.00 17.30 ? 99 VAL A N 1 -ATOM 346 C CA . VAL A 1 48 ? 47.567 52.422 54.386 1.00 19.00 ? 99 VAL A CA 1 -ATOM 347 C C . VAL A 1 48 ? 47.840 51.324 53.351 1.00 18.40 ? 99 VAL A C 1 -ATOM 348 O O . VAL A 1 48 ? 46.996 51.097 52.477 1.00 17.20 ? 99 VAL A O 1 -ATOM 349 C CB . VAL A 1 48 ? 48.183 53.748 53.953 1.00 22.40 ? 99 VAL A CB 1 -ATOM 350 C CG1 . VAL A 1 48 ? 47.790 54.067 52.540 1.00 25.20 ? 99 VAL A CG1 1 -ATOM 351 C CG2 . VAL A 1 48 ? 47.676 54.864 54.867 1.00 26.30 ? 99 VAL A CG2 1 -ATOM 352 N N . ALA A 1 49 ? 48.995 50.651 53.424 1.00 16.30 ? 100 ALA A N 1 -ATOM 353 C CA . ALA A 1 49 ? 49.255 49.541 52.488 1.00 15.80 ? 100 ALA A CA 1 -ATOM 354 C C . ALA A 1 49 ? 48.196 48.441 52.625 1.00 15.10 ? 100 ALA A C 1 -ATOM 355 O O . ALA A 1 49 ? 47.747 47.890 51.620 1.00 14.00 ? 100 ALA A O 1 -ATOM 356 C CB . ALA A 1 49 ? 50.637 48.948 52.706 1.00 14.40 ? 100 ALA A CB 1 -ATOM 357 N N . ALA A 1 50 ? 47.886 48.067 53.870 1.00 14.20 ? 101 ALA A N 1 -ATOM 358 C CA . ALA A 1 50 ? 46.863 47.065 54.188 1.00 13.60 ? 101 ALA A CA 1 -ATOM 359 C C . ALA A 1 50 ? 45.467 47.476 53.633 1.00 14.50 ? 101 ALA A C 1 -ATOM 360 O O . ALA A 1 50 ? 44.767 46.678 52.974 1.00 13.60 ? 101 ALA A O 1 -ATOM 361 C CB . ALA A 1 50 ? 46.811 46.852 55.728 1.00 13.90 ? 101 ALA A CB 1 -ATOM 362 N N . GLN A 1 51 ? 45.117 48.749 53.805 1.00 12.20 ? 102 GLN A N 1 -ATOM 363 C CA . GLN A 1 51 ? 43.885 49.288 53.261 1.00 12.20 ? 102 GLN A CA 1 -ATOM 364 C C . GLN A 1 51 ? 43.843 49.249 51.731 1.00 12.30 ? 102 GLN A C 1 -ATOM 365 O O . GLN A 1 51 ? 42.829 48.905 51.156 1.00 12.10 ? 102 GLN A O 1 -ATOM 366 C CB . GLN A 1 51 ? 43.699 50.708 53.771 1.00 11.50 ? 102 GLN A CB 1 -ATOM 367 C CG . GLN A 1 51 ? 43.445 50.750 55.269 1.00 11.20 ? 102 GLN A CG 1 -ATOM 368 C CD . GLN A 1 51 ? 43.714 52.112 55.878 1.00 15.90 ? 102 GLN A CD 1 -ATOM 369 O OE1 . GLN A 1 51 ? 44.133 52.230 57.031 1.00 20.60 ? 102 GLN A OE1 1 -ATOM 370 N NE2 . GLN A 1 51 ? 43.494 53.139 55.114 1.00 11.60 ? 102 GLN A NE2 1 -ATOM 371 N N . HIS A 1 52 ? 44.927 49.632 51.061 1.00 12.60 ? 103 HIS A N 1 -ATOM 372 C CA . HIS A 1 52 ? 44.996 49.534 49.596 1.00 13.20 ? 103 HIS A CA 1 -ATOM 373 C C . HIS A 1 52 ? 44.841 48.086 49.100 1.00 11.20 ? 103 HIS A C 1 -ATOM 374 O O . HIS A 1 52 ? 44.138 47.827 48.118 1.00 12.70 ? 103 HIS A O 1 -ATOM 375 C CB . HIS A 1 52 ? 46.310 50.103 49.105 1.00 12.70 ? 103 HIS A CB 1 -ATOM 376 C CG . HIS A 1 52 ? 46.376 51.593 49.180 1.00 18.20 ? 103 HIS A CG 1 -ATOM 377 N ND1 . HIS A 1 52 ? 45.311 52.371 49.559 1.00 19.30 ? 103 HIS A ND1 1 -ATOM 378 C CD2 . HIS A 1 52 ? 47.388 52.445 48.873 1.00 18.90 ? 103 HIS A CD2 1 -ATOM 379 C CE1 . HIS A 1 52 ? 45.709 53.639 49.466 1.00 19.30 ? 103 HIS A CE1 1 -ATOM 380 N NE2 . HIS A 1 52 ? 46.953 53.683 49.051 1.00 19.20 ? 103 HIS A NE2 1 -ATOM 381 N N . HIS A 1 53 ? 45.493 47.156 49.787 1.00 10.10 ? 104 HIS A N 1 -ATOM 382 C CA . HIS A 1 53 ? 45.382 45.738 49.465 1.00 9.90 ? 104 HIS A CA 1 -ATOM 383 C C . HIS A 1 53 ? 43.922 45.291 49.581 1.00 8.40 ? 104 HIS A C 1 -ATOM 384 O O . HIS A 1 53 ? 43.372 44.705 48.647 1.00 9.10 ? 104 HIS A O 1 -ATOM 385 C CB . HIS A 1 53 ? 46.265 44.901 50.418 1.00 8.20 ? 104 HIS A CB 1 -ATOM 386 C CG . HIS A 1 53 ? 46.001 43.423 50.350 1.00 9.30 ? 104 HIS A CG 1 -ATOM 387 N ND1 . HIS A 1 53 ? 46.397 42.634 49.290 1.00 10.00 ? 104 HIS A ND1 1 -ATOM 388 C CD2 . HIS A 1 53 ? 45.286 42.624 51.186 1.00 9.40 ? 104 HIS A CD2 1 -ATOM 389 C CE1 . HIS A 1 53 ? 45.910 41.409 49.523 1.00 10.80 ? 104 HIS A CE1 1 -ATOM 390 N NE2 . HIS A 1 53 ? 45.239 41.404 50.657 1.00 11.70 ? 104 HIS A NE2 1 -ATOM 391 N N . TRP A 1 54 ? 43.277 45.598 50.704 1.00 9.90 ? 105 TRP A N 1 -ATOM 392 C CA . TRP A 1 54 ? 41.889 45.163 50.866 1.00 9.80 ? 105 TRP A CA 1 -ATOM 393 C C . TRP A 1 54 ? 40.925 45.819 49.885 1.00 11.30 ? 105 TRP A C 1 -ATOM 394 O O . TRP A 1 54 ? 40.002 45.164 49.435 1.00 11.30 ? 105 TRP A O 1 -ATOM 395 C CB . TRP A 1 54 ? 41.377 45.373 52.296 1.00 11.60 ? 105 TRP A CB 1 -ATOM 396 C CG . TRP A 1 54 ? 41.929 44.387 53.298 1.00 12.10 ? 105 TRP A CG 1 -ATOM 397 C CD1 . TRP A 1 54 ? 42.229 43.044 53.102 1.00 11.30 ? 105 TRP A CD1 1 -ATOM 398 C CD2 . TRP A 1 54 ? 42.258 44.677 54.657 1.00 13.40 ? 105 TRP A CD2 1 -ATOM 399 N NE1 . TRP A 1 54 ? 42.719 42.497 54.276 1.00 12.60 ? 105 TRP A NE1 1 -ATOM 400 C CE2 . TRP A 1 54 ? 42.762 43.482 55.238 1.00 13.00 ? 105 TRP A CE2 1 -ATOM 401 C CE3 . TRP A 1 54 ? 42.188 45.836 55.441 1.00 14.10 ? 105 TRP A CE3 1 -ATOM 402 C CZ2 . TRP A 1 54 ? 43.209 43.430 56.572 1.00 12.20 ? 105 TRP A CZ2 1 -ATOM 403 C CZ3 . TRP A 1 54 ? 42.621 45.777 56.760 1.00 15.20 ? 105 TRP A CZ3 1 -ATOM 404 C CH2 . TRP A 1 54 ? 43.131 44.579 57.312 1.00 13.30 ? 105 TRP A CH2 1 -ATOM 405 N N . ALA A 1 55 ? 41.192 47.060 49.474 1.00 10.90 ? 106 ALA A N 1 -ATOM 406 C CA . ALA A 1 55 ? 40.348 47.725 48.485 1.00 11.20 ? 106 ALA A CA 1 -ATOM 407 C C . ALA A 1 55 ? 40.398 46.944 47.193 1.00 11.80 ? 106 ALA A C 1 -ATOM 408 O O . ALA A 1 55 ? 39.367 46.702 46.550 1.00 13.10 ? 106 ALA A O 1 -ATOM 409 C CB . ALA A 1 55 ? 40.811 49.149 48.249 1.00 12.30 ? 106 ALA A CB 1 -ATOM 410 N N . THR A 1 56 ? 41.594 46.490 46.844 1.00 11.70 ? 107 THR A N 1 -ATOM 411 C CA . THR A 1 56 ? 41.791 45.642 45.659 1.00 12.00 ? 107 THR A CA 1 -ATOM 412 C C . THR A 1 56 ? 41.080 44.276 45.825 1.00 11.70 ? 107 THR A C 1 -ATOM 413 O O . THR A 1 56 ? 40.380 43.807 44.914 1.00 13.10 ? 107 THR A O 1 -ATOM 414 C CB . THR A 1 56 ? 43.320 45.433 45.436 1.00 14.30 ? 107 THR A CB 1 -ATOM 415 O OG1 . THR A 1 56 ? 43.915 46.710 45.171 1.00 18.30 ? 107 THR A OG1 1 -ATOM 416 C CG2 . THR A 1 56 ? 43.603 44.473 44.299 1.00 13.20 ? 107 THR A CG2 1 -ATOM 417 N N . ALA A 1 57 ? 41.267 43.641 46.982 1.00 10.10 ? 108 ALA A N 1 -ATOM 418 C CA . ALA A 1 57 ? 40.670 42.322 47.245 1.00 11.20 ? 108 ALA A CA 1 -ATOM 419 C C . ALA A 1 57 ? 39.148 42.391 47.213 1.00 12.30 ? 108 ALA A C 1 -ATOM 420 O O . ALA A 1 57 ? 38.509 41.502 46.648 1.00 11.60 ? 108 ALA A O 1 -ATOM 421 C CB . ALA A 1 57 ? 41.152 41.779 48.587 1.00 9.70 ? 108 ALA A CB 1 -ATOM 422 N N . ILE A 1 58 ? 38.589 43.505 47.699 1.00 11.20 ? 109 ILE A N 1 -ATOM 423 C CA . ILE A 1 58 ? 37.149 43.710 47.653 1.00 10.90 ? 109 ILE A CA 1 -ATOM 424 C C . ILE A 1 58 ? 36.650 43.842 46.210 1.00 14.40 ? 109 ILE A C 1 -ATOM 425 O O . ILE A 1 58 ? 35.595 43.274 45.873 1.00 16.50 ? 109 ILE A O 1 -ATOM 426 C CB . ILE A 1 58 ? 36.684 44.959 48.464 1.00 12.70 ? 109 ILE A CB 1 -ATOM 427 C CG1 . ILE A 1 58 ? 36.768 44.671 49.986 1.00 13.20 ? 109 ILE A CG1 1 -ATOM 428 C CG2 . ILE A 1 58 ? 35.223 45.281 48.123 1.00 12.90 ? 109 ILE A CG2 1 -ATOM 429 C CD1 . ILE A 1 58 ? 36.701 45.907 50.905 1.00 11.80 ? 109 ILE A CD1 1 -ATOM 430 N N . ALA A 1 59 ? 37.393 44.538 45.350 1.00 11.30 ? 110 ALA A N 1 -ATOM 431 C CA . ALA A 1 59 ? 36.984 44.655 43.952 1.00 13.20 ? 110 ALA A CA 1 -ATOM 432 C C . ALA A 1 59 ? 37.010 43.288 43.270 1.00 17.30 ? 110 ALA A C 1 -ATOM 433 O O . ALA A 1 59 ? 36.244 43.038 42.344 1.00 19.20 ? 110 ALA A O 1 -ATOM 434 C CB . ALA A 1 59 ? 37.898 45.645 43.183 1.00 12.30 ? 110 ALA A CB 1 -ATOM 435 N N . VAL A 1 60 ? 37.916 42.413 43.697 1.00 18.60 ? 111 VAL A N 1 -ATOM 436 C CA . VAL A 1 60 ? 38.078 41.107 43.050 1.00 20.30 ? 111 VAL A CA 1 -ATOM 437 C C . VAL A 1 60 ? 37.192 39.993 43.624 1.00 22.20 ? 111 VAL A C 1 -ATOM 438 O O . VAL A 1 60 ? 36.709 39.137 42.875 1.00 22.80 ? 111 VAL A O 1 -ATOM 439 C CB . VAL A 1 60 ? 39.554 40.656 43.115 1.00 22.90 ? 111 VAL A CB 1 -ATOM 440 C CG1 . VAL A 1 60 ? 39.709 39.211 42.596 1.00 25.40 ? 111 VAL A CG1 1 -ATOM 441 C CG2 . VAL A 1 60 ? 40.417 41.632 42.306 1.00 22.50 ? 111 VAL A CG2 1 -ATOM 442 N N . LEU A 1 61 ? 36.991 39.997 44.941 1.00 19.10 ? 112 LEU A N 1 -ATOM 443 C CA . LEU A 1 61 ? 36.273 38.921 45.626 1.00 18.50 ? 112 LEU A CA 1 -ATOM 444 C C . LEU A 1 61 ? 34.909 39.298 46.173 1.00 19.50 ? 112 LEU A C 1 -ATOM 445 O O . LEU A 1 61 ? 34.206 38.440 46.714 1.00 21.10 ? 112 LEU A O 1 -ATOM 446 C CB . LEU A 1 61 ? 37.107 38.429 46.800 1.00 17.40 ? 112 LEU A CB 1 -ATOM 447 C CG . LEU A 1 61 ? 38.466 37.871 46.447 1.00 18.60 ? 112 LEU A CG 1 -ATOM 448 C CD1 . LEU A 1 61 ? 39.200 37.487 47.741 1.00 19.40 ? 112 LEU A CD1 1 -ATOM 449 C CD2 . LEU A 1 61 ? 38.269 36.672 45.503 1.00 19.50 ? 112 LEU A CD2 1 -ATOM 450 N N . GLY A 1 62 ? 34.663 40.593 46.297 1.00 16.90 ? 113 GLY A N 1 -ATOM 451 C CA . GLY A 1 62 ? 33.434 41.036 46.926 1.00 16.50 ? 113 GLY A CA 1 -ATOM 452 C C . GLY A 1 62 ? 33.736 41.446 48.349 1.00 18.30 ? 113 GLY A C 1 -ATOM 453 O O . GLY A 1 62 ? 34.867 41.279 48.818 1.00 19.40 ? 113 GLY A O 1 -ATOM 454 N N . ARG A 1 63 ? 32.719 41.880 49.081 1.00 19.70 ? 114 ARG A N 1 -ATOM 455 C CA . ARG A 1 63 ? 32.902 42.300 50.473 1.00 20.50 ? 114 ARG A CA 1 -ATOM 456 C C . ARG A 1 63 ? 32.762 41.106 51.426 1.00 19.90 ? 114 ARG A C 1 -ATOM 457 O O . ARG A 1 63 ? 31.724 40.448 51.451 1.00 22.40 ? 114 ARG A O 1 -ATOM 458 C CB . ARG A 1 63 ? 31.867 43.356 50.833 1.00 23.00 ? 114 ARG A CB 1 -ATOM 459 C CG . ARG A 1 63 ? 32.382 44.345 51.843 1.00 32.40 ? 114 ARG A CG 1 -ATOM 460 C CD . ARG A 1 63 ? 31.485 45.555 51.895 1.00 43.20 ? 114 ARG A CD 1 -ATOM 461 N NE . ARG A 1 63 ? 30.103 45.146 52.070 1.00 49.60 ? 114 ARG A NE 1 -ATOM 462 C CZ . ARG A 1 63 ? 29.591 44.758 53.231 1.00 55.80 ? 114 ARG A CZ 1 -ATOM 463 N NH1 . ARG A 1 63 ? 30.308 44.885 54.345 1.00 59.00 ? 114 ARG A NH1 1 -ATOM 464 N NH2 . ARG A 1 63 ? 28.330 44.338 53.295 1.00 59.30 ? 114 ARG A NH2 1 -ATOM 465 N N . PRO A 1 64 ? 33.803 40.803 52.212 1.00 16.30 ? 115 PRO A N 1 -ATOM 466 C CA . PRO A 1 64 ? 33.702 39.674 53.151 1.00 17.00 ? 115 PRO A CA 1 -ATOM 467 C C . PRO A 1 64 ? 32.900 40.063 54.413 1.00 18.20 ? 115 PRO A C 1 -ATOM 468 O O . PRO A 1 64 ? 32.757 41.261 54.711 1.00 18.70 ? 115 PRO A O 1 -ATOM 469 C CB . PRO A 1 64 ? 35.154 39.415 53.512 1.00 13.60 ? 115 PRO A CB 1 -ATOM 470 C CG . PRO A 1 64 ? 35.724 40.841 53.570 1.00 11.90 ? 115 PRO A CG 1 -ATOM 471 C CD . PRO A 1 64 ? 35.051 41.560 52.401 1.00 13.70 ? 115 PRO A CD 1 -ATOM 472 N N . LYS A 1 65 ? 32.500 39.076 55.215 1.00 17.70 ? 116 LYS A N 1 -ATOM 473 C CA . LYS A 1 65 ? 31.861 39.365 56.506 1.00 18.70 ? 116 LYS A CA 1 -ATOM 474 C C . LYS A 1 65 ? 32.893 39.683 57.574 1.00 19.00 ? 116 LYS A C 1 -ATOM 475 O O . LYS A 1 65 ? 32.644 40.514 58.439 1.00 19.50 ? 116 LYS A O 1 -ATOM 476 C CB . LYS A 1 65 ? 31.019 38.191 56.996 1.00 22.40 ? 116 LYS A CB 1 -ATOM 477 C CG . LYS A 1 65 ? 29.928 37.766 56.030 1.00 31.10 ? 116 LYS A CG 1 -ATOM 478 C CD . LYS A 1 65 ? 28.886 38.859 55.866 1.00 40.00 ? 116 LYS A CD 1 -ATOM 479 C CE . LYS A 1 65 ? 27.593 38.305 55.245 1.00 45.80 ? 116 LYS A CE 1 -ATOM 480 N NZ . LYS A 1 65 ? 27.813 37.532 53.967 1.00 48.90 ? 116 LYS A NZ 1 -ATOM 481 N N . ALA A 1 66 ? 34.056 39.040 57.520 1.00 15.10 ? 117 ALA A N 1 -ATOM 482 C CA . ALA A 1 66 ? 35.079 39.318 58.513 1.00 14.40 ? 117 ALA A CA 1 -ATOM 483 C C . ALA A 1 66 ? 36.447 39.040 57.934 1.00 13.80 ? 117 ALA A C 1 -ATOM 484 O O . ALA A 1 66 ? 36.563 38.311 56.955 1.00 15.30 ? 117 ALA A O 1 -ATOM 485 C CB . ALA A 1 66 ? 34.840 38.457 59.714 1.00 14.20 ? 117 ALA A CB 1 -ATOM 486 N N . ILE A 1 67 ? 37.476 39.651 58.505 1.00 14.30 ? 118 ILE A N 1 -ATOM 487 C CA . ILE A 1 67 ? 38.852 39.398 58.085 1.00 12.80 ? 118 ILE A CA 1 -ATOM 488 C C . ILE A 1 67 ? 39.671 39.047 59.335 1.00 16.80 ? 118 ILE A C 1 -ATOM 489 O O . ILE A 1 67 ? 39.515 39.691 60.384 1.00 16.30 ? 118 ILE A O 1 -ATOM 490 C CB . ILE A 1 67 ? 39.472 40.636 57.382 1.00 12.50 ? 118 ILE A CB 1 -ATOM 491 C CG1 . ILE A 1 67 ? 38.707 40.942 56.081 1.00 12.90 ? 118 ILE A CG1 1 -ATOM 492 C CG2 . ILE A 1 67 ? 40.982 40.408 57.109 1.00 11.30 ? 118 ILE A CG2 1 -ATOM 493 C CD1 . ILE A 1 67 ? 38.984 42.370 55.510 1.00 12.70 ? 118 ILE A CD1 1 -ATOM 494 N N . LYS A 1 68 ? 40.446 37.960 59.253 1.00 16.90 ? 119 LYS A N 1 -ATOM 495 C CA . LYS A 1 68 ? 41.316 37.520 60.346 1.00 17.50 ? 119 LYS A CA 1 -ATOM 496 C C . LYS A 1 68 ? 42.736 37.923 60.030 1.00 17.80 ? 119 LYS A C 1 -ATOM 497 O O . LYS A 1 68 ? 43.217 37.660 58.937 1.00 16.50 ? 119 LYS A O 1 -ATOM 498 C CB . LYS A 1 68 ? 41.297 35.997 60.482 1.00 19.60 ? 119 LYS A CB 1 -ATOM 499 C CG . LYS A 1 68 ? 40.036 35.449 61.023 1.00 31.60 ? 119 LYS A CG 1 -ATOM 500 C CD . LYS A 1 68 ? 40.061 33.936 60.984 1.00 37.60 ? 119 LYS A CD 1 -ATOM 501 C CE . LYS A 1 68 ? 41.155 33.397 61.884 1.00 42.50 ? 119 LYS A CE 1 -ATOM 502 N NZ . LYS A 1 68 ? 40.946 31.953 62.211 1.00 41.20 ? 119 LYS A NZ 1 -ATOM 503 N N . THR A 1 69 ? 43.417 38.541 60.984 1.00 18.70 ? 120 THR A N 1 -ATOM 504 C CA . THR A 1 69 ? 44.844 38.867 60.840 1.00 19.40 ? 120 THR A CA 1 -ATOM 505 C C . THR A 1 69 ? 45.528 38.567 62.171 1.00 21.40 ? 120 THR A C 1 -ATOM 506 O O . THR A 1 69 ? 44.874 38.162 63.142 1.00 22.00 ? 120 THR A O 1 -ATOM 507 C CB . THR A 1 69 ? 45.082 40.376 60.518 1.00 16.80 ? 120 THR A CB 1 -ATOM 508 O OG1 . THR A 1 69 ? 44.739 41.174 61.657 1.00 18.30 ? 120 THR A OG1 1 -ATOM 509 C CG2 . THR A 1 69 ? 44.251 40.818 59.326 1.00 16.30 ? 120 THR A CG2 1 -ATOM 510 N N . ASP A 1 70 ? 46.842 38.697 62.208 1.00 23.70 ? 121 ASP A N 1 -ATOM 511 C CA . ASP A 1 70 ? 47.508 38.701 63.496 1.00 27.50 ? 121 ASP A CA 1 -ATOM 512 C C . ASP A 1 70 ? 47.349 40.092 64.115 1.00 29.00 ? 121 ASP A C 1 -ATOM 513 O O . ASP A 1 70 ? 46.614 40.941 63.596 1.00 27.50 ? 121 ASP A O 1 -ATOM 514 C CB . ASP A 1 70 ? 48.993 38.334 63.368 1.00 29.50 ? 121 ASP A CB 1 -ATOM 515 C CG . ASP A 1 70 ? 49.704 39.077 62.245 1.00 32.10 ? 121 ASP A CG 1 -ATOM 516 O OD1 . ASP A 1 70 ? 49.658 40.328 62.220 1.00 29.50 ? 121 ASP A OD1 1 -ATOM 517 O OD2 . ASP A 1 70 ? 50.392 38.397 61.440 1.00 33.30 ? 121 ASP A OD2 1 -ATOM 518 N N . ASN A 1 71 ? 48.192 40.399 65.088 1.00 31.00 ? 122 ASN A N 1 -ATOM 519 C CA . ASN A 1 71 ? 48.074 41.679 65.750 1.00 35.40 ? 122 ASN A CA 1 -ATOM 520 C C . ASN A 1 71 ? 49.167 42.654 65.347 1.00 36.00 ? 122 ASN A C 1 -ATOM 521 O O . ASN A 1 71 ? 49.570 43.517 66.131 1.00 37.10 ? 122 ASN A O 1 -ATOM 522 C CB . ASN A 1 71 ? 48.023 41.466 67.262 1.00 42.40 ? 122 ASN A CB 1 -ATOM 523 C CG . ASN A 1 71 ? 46.598 41.173 67.766 1.00 49.40 ? 122 ASN A CG 1 -ATOM 524 O OD1 . ASN A 1 71 ? 45.718 42.045 67.728 1.00 55.50 ? 122 ASN A OD1 1 -ATOM 525 N ND2 . ASN A 1 71 ? 46.365 39.946 68.228 1.00 52.60 ? 122 ASN A ND2 1 -ATOM 526 N N . GLY A 1 72 ? 49.608 42.535 64.093 1.00 37.70 ? 123 GLY A N 1 -ATOM 527 C CA . GLY A 1 72 ? 50.552 43.478 63.507 1.00 36.80 ? 123 GLY A CA 1 -ATOM 528 C C . GLY A 1 72 ? 49.957 44.883 63.550 1.00 38.20 ? 123 GLY A C 1 -ATOM 529 O O . GLY A 1 72 ? 48.746 45.074 63.390 1.00 36.40 ? 123 GLY A O 1 -ATOM 530 N N . SER A 1 73 ? 50.806 45.878 63.760 1.00 38.20 ? 124 SER A N 1 -ATOM 531 C CA . SER A 1 73 ? 50.324 47.237 63.958 1.00 40.20 ? 124 SER A CA 1 -ATOM 532 C C . SER A 1 73 ? 49.550 47.802 62.765 1.00 37.30 ? 124 SER A C 1 -ATOM 533 O O . SER A 1 73 ? 48.640 48.612 62.949 1.00 37.70 ? 124 SER A O 1 -ATOM 534 C CB . SER A 1 73 ? 51.486 48.169 64.314 1.00 44.10 ? 124 SER A CB 1 -ATOM 535 O OG . SER A 1 73 ? 52.369 48.316 63.210 1.00 50.90 ? 124 SER A OG 1 -ATOM 536 N N . CYS A 1 74 ? 49.937 47.439 61.547 1.00 32.50 ? 125 CYS A N 1 -ATOM 537 C CA . CYS A 1 74 ? 49.173 47.900 60.399 1.00 30.70 ? 125 CYS A CA 1 -ATOM 538 C C . CYS A 1 74 ? 47.722 47.367 60.471 1.00 30.40 ? 125 CYS A C 1 -ATOM 539 O O . CYS A 1 74 ? 46.822 47.888 59.785 1.00 28.30 ? 125 CYS A O 1 -ATOM 540 C CB . CYS A 1 74 ? 49.835 47.461 59.082 1.00 29.40 ? 125 CYS A CB 1 -ATOM 541 S SG . CYS A 1 74 ? 49.955 45.699 58.845 1.00 30.20 ? 125 CYS A SG 1 -ATOM 542 N N . PHE A 1 75 ? 47.491 46.338 61.293 1.00 26.70 ? 126 PHE A N 1 -ATOM 543 C CA . PHE A 1 75 ? 46.169 45.721 61.352 1.00 26.10 ? 126 PHE A CA 1 -ATOM 544 C C . PHE A 1 75 ? 45.368 46.203 62.572 1.00 26.70 ? 126 PHE A C 1 -ATOM 545 O O . PHE A 1 75 ? 44.139 46.134 62.592 1.00 26.00 ? 126 PHE A O 1 -ATOM 546 C CB . PHE A 1 75 ? 46.280 44.175 61.373 1.00 23.80 ? 126 PHE A CB 1 -ATOM 547 C CG . PHE A 1 75 ? 46.858 43.565 60.107 1.00 21.40 ? 126 PHE A CG 1 -ATOM 548 C CD1 . PHE A 1 75 ? 46.385 43.935 58.842 1.00 19.70 ? 126 PHE A CD1 1 -ATOM 549 C CD2 . PHE A 1 75 ? 47.850 42.590 60.190 1.00 18.70 ? 126 PHE A CD2 1 -ATOM 550 C CE1 . PHE A 1 75 ? 46.899 43.342 57.677 1.00 19.50 ? 126 PHE A CE1 1 -ATOM 551 C CE2 . PHE A 1 75 ? 48.356 41.988 59.048 1.00 19.10 ? 126 PHE A CE2 1 -ATOM 552 C CZ . PHE A 1 75 ? 47.883 42.364 57.782 1.00 20.70 ? 126 PHE A CZ 1 -ATOM 553 N N . THR A 1 76 ? 46.051 46.724 63.577 1.00 26.10 ? 127 THR A N 1 -ATOM 554 C CA . THR A 1 76 ? 45.336 47.107 64.777 1.00 28.60 ? 127 THR A CA 1 -ATOM 555 C C . THR A 1 76 ? 45.322 48.609 65.014 1.00 28.90 ? 127 THR A C 1 -ATOM 556 O O . THR A 1 76 ? 44.842 49.082 66.059 1.00 27.80 ? 127 THR A O 1 -ATOM 557 C CB . THR A 1 76 ? 45.928 46.394 65.993 1.00 29.60 ? 127 THR A CB 1 -ATOM 558 O OG1 . THR A 1 76 ? 47.323 46.727 66.104 1.00 33.50 ? 127 THR A OG1 1 -ATOM 559 C CG2 . THR A 1 76 ? 45.766 44.872 65.837 1.00 31.30 ? 127 THR A CG2 1 -ATOM 560 N N . SER A 1 77 ? 45.862 49.363 64.057 1.00 25.70 ? 128 SER A N 1 -ATOM 561 C CA . SER A 1 77 ? 45.877 50.810 64.179 1.00 23.60 ? 128 SER A CA 1 -ATOM 562 C C . SER A 1 77 ? 44.450 51.401 64.150 1.00 23.70 ? 128 SER A C 1 -ATOM 563 O O . SER A 1 77 ? 43.490 50.764 63.694 1.00 21.90 ? 128 SER A O 1 -ATOM 564 C CB . SER A 1 77 ? 46.728 51.427 63.066 1.00 24.00 ? 128 SER A CB 1 -ATOM 565 O OG . SER A 1 77 ? 46.069 51.309 61.824 1.00 20.80 ? 128 SER A OG 1 -ATOM 566 N N . LYS A 1 78 ? 44.327 52.624 64.660 1.00 24.10 ? 129 LYS A N 1 -ATOM 567 C CA . LYS A 1 78 ? 43.059 53.342 64.678 1.00 26.30 ? 129 LYS A CA 1 -ATOM 568 C C . LYS A 1 78 ? 42.591 53.537 63.234 1.00 23.20 ? 129 LYS A C 1 -ATOM 569 O O . LYS A 1 78 ? 41.427 53.339 62.912 1.00 22.50 ? 129 LYS A O 1 -ATOM 570 C CB . LYS A 1 78 ? 43.252 54.700 65.370 1.00 31.20 ? 129 LYS A CB 1 -ATOM 571 C CG . LYS A 1 78 ? 41.959 55.434 65.705 1.00 41.30 ? 129 LYS A CG 1 -ATOM 572 C CD . LYS A 1 78 ? 42.050 56.923 65.308 1.00 48.40 ? 129 LYS A CD 1 -ATOM 573 C CE . LYS A 1 78 ? 40.685 57.513 64.859 1.00 52.00 ? 129 LYS A CE 1 -ATOM 574 N NZ . LYS A 1 78 ? 40.297 57.267 63.412 1.00 55.50 ? 129 LYS A NZ 1 -ATOM 575 N N . SER A 1 79 ? 43.531 53.890 62.369 1.00 22.20 ? 130 SER A N 1 -ATOM 576 C CA . SER A 1 79 ? 43.271 54.077 60.952 1.00 21.60 ? 130 SER A CA 1 -ATOM 577 C C . SER A 1 79 ? 42.607 52.845 60.322 1.00 18.70 ? 130 SER A C 1 -ATOM 578 O O . SER A 1 79 ? 41.621 52.969 59.595 1.00 17.60 ? 130 SER A O 1 -ATOM 579 C CB . SER A 1 79 ? 44.604 54.359 60.242 1.00 23.80 ? 130 SER A CB 1 -ATOM 580 O OG . SER A 1 79 ? 44.443 54.375 58.833 1.00 27.80 ? 130 SER A OG 1 -ATOM 581 N N . THR A 1 80 ? 43.193 51.673 60.541 1.00 17.10 ? 131 THR A N 1 -ATOM 582 C CA . THR A 1 80 ? 42.705 50.450 59.921 1.00 18.30 ? 131 THR A CA 1 -ATOM 583 C C . THR A 1 80 ? 41.396 50.011 60.550 1.00 19.00 ? 131 THR A C 1 -ATOM 584 O O . THR A 1 80 ? 40.469 49.573 59.865 1.00 15.20 ? 131 THR A O 1 -ATOM 585 C CB . THR A 1 80 ? 43.753 49.349 60.025 1.00 18.60 ? 131 THR A CB 1 -ATOM 586 O OG1 . THR A 1 80 ? 44.875 49.725 59.229 1.00 18.90 ? 131 THR A OG1 1 -ATOM 587 C CG2 . THR A 1 80 ? 43.220 48.025 59.511 1.00 18.20 ? 131 THR A CG2 1 -ATOM 588 N N . ARG A 1 81 ? 41.301 50.212 61.854 1.00 19.20 ? 132 ARG A N 1 -ATOM 589 C CA . ARG A 1 81 ? 40.078 49.940 62.596 1.00 22.90 ? 132 ARG A CA 1 -ATOM 590 C C . ARG A 1 81 ? 38.900 50.755 61.989 1.00 19.40 ? 132 ARG A C 1 -ATOM 591 O O . ARG A 1 81 ? 37.827 50.230 61.715 1.00 18.00 ? 132 ARG A O 1 -ATOM 592 C CB . ARG A 1 81 ? 40.318 50.321 64.061 1.00 28.00 ? 132 ARG A CB 1 -ATOM 593 C CG . ARG A 1 81 ? 39.290 49.808 65.035 1.00 43.80 ? 132 ARG A CG 1 -ATOM 594 C CD . ARG A 1 81 ? 39.768 50.008 66.478 1.00 55.00 ? 132 ARG A CD 1 -ATOM 595 N NE . ARG A 1 81 ? 41.159 49.575 66.693 1.00 64.30 ? 132 ARG A NE 1 -ATOM 596 C CZ . ARG A 1 81 ? 41.523 48.403 67.224 1.00 69.10 ? 132 ARG A CZ 1 -ATOM 597 N NH1 . ARG A 1 81 ? 40.609 47.494 67.574 1.00 70.50 ? 132 ARG A NH1 1 -ATOM 598 N NH2 . ARG A 1 81 ? 42.814 48.133 67.403 1.00 71.20 ? 132 ARG A NH2 1 -ATOM 599 N N . GLU A 1 82 ? 39.162 52.017 61.681 1.00 19.10 ? 133 GLU A N 1 -ATOM 600 C CA . GLU A 1 82 ? 38.179 52.920 61.107 1.00 17.50 ? 133 GLU A CA 1 -ATOM 601 C C . GLU A 1 82 ? 37.858 52.617 59.622 1.00 18.50 ? 133 GLU A C 1 -ATOM 602 O O . GLU A 1 82 ? 36.679 52.639 59.200 1.00 16.40 ? 133 GLU A O 1 -ATOM 603 C CB . GLU A 1 82 ? 38.700 54.342 61.307 1.00 19.90 ? 133 GLU A CB 1 -ATOM 604 C CG . GLU A 1 82 ? 37.853 55.424 60.737 1.00 26.80 ? 133 GLU A CG 1 -ATOM 605 C CD . GLU A 1 82 ? 36.399 55.424 61.229 1.00 32.20 ? 133 GLU A CD 1 -ATOM 606 O OE1 . GLU A 1 82 ? 36.085 54.955 62.363 1.00 31.60 ? 133 GLU A OE1 1 -ATOM 607 O OE2 . GLU A 1 82 ? 35.572 55.965 60.473 1.00 35.70 ? 133 GLU A OE2 1 -ATOM 608 N N . TRP A 1 83 ? 38.873 52.223 58.853 1.00 16.00 ? 134 TRP A N 1 -ATOM 609 C CA . TRP A 1 83 ? 38.646 51.855 57.455 1.00 13.80 ? 134 TRP A CA 1 -ATOM 610 C C . TRP A 1 83 ? 37.726 50.617 57.378 1.00 14.80 ? 134 TRP A C 1 -ATOM 611 O O . TRP A 1 83 ? 36.752 50.600 56.602 1.00 13.80 ? 134 TRP A O 1 -ATOM 612 C CB . TRP A 1 83 ? 39.991 51.574 56.783 1.00 10.80 ? 134 TRP A CB 1 -ATOM 613 C CG . TRP A 1 83 ? 39.891 51.415 55.287 1.00 12.50 ? 134 TRP A CG 1 -ATOM 614 C CD1 . TRP A 1 83 ? 40.117 52.381 54.345 1.00 14.90 ? 134 TRP A CD1 1 -ATOM 615 C CD2 . TRP A 1 83 ? 39.687 50.184 54.557 1.00 14.20 ? 134 TRP A CD2 1 -ATOM 616 N NE1 . TRP A 1 83 ? 40.075 51.825 53.071 1.00 13.50 ? 134 TRP A NE1 1 -ATOM 617 C CE2 . TRP A 1 83 ? 39.818 50.482 53.179 1.00 12.40 ? 134 TRP A CE2 1 -ATOM 618 C CE3 . TRP A 1 83 ? 39.402 48.857 54.937 1.00 13.30 ? 134 TRP A CE3 1 -ATOM 619 C CZ2 . TRP A 1 83 ? 39.674 49.510 52.184 1.00 13.40 ? 134 TRP A CZ2 1 -ATOM 620 C CZ3 . TRP A 1 83 ? 39.240 47.898 53.940 1.00 15.60 ? 134 TRP A CZ3 1 -ATOM 621 C CH2 . TRP A 1 83 ? 39.380 48.238 52.578 1.00 12.90 ? 134 TRP A CH2 1 -ATOM 622 N N . LEU A 1 84 ? 37.952 49.630 58.260 1.00 15.40 ? 135 LEU A N 1 -ATOM 623 C CA . LEU A 1 84 ? 37.121 48.412 58.286 1.00 13.90 ? 135 LEU A CA 1 -ATOM 624 C C . LEU A 1 84 ? 35.693 48.726 58.764 1.00 15.10 ? 135 LEU A C 1 -ATOM 625 O O . LEU A 1 84 ? 34.716 48.216 58.193 1.00 13.60 ? 135 LEU A O 1 -ATOM 626 C CB . LEU A 1 84 ? 37.751 47.336 59.179 1.00 14.60 ? 135 LEU A CB 1 -ATOM 627 C CG . LEU A 1 84 ? 39.016 46.697 58.604 1.00 15.40 ? 135 LEU A CG 1 -ATOM 628 C CD1 . LEU A 1 84 ? 39.720 45.856 59.672 1.00 15.70 ? 135 LEU A CD1 1 -ATOM 629 C CD2 . LEU A 1 84 ? 38.637 45.874 57.389 1.00 14.70 ? 135 LEU A CD2 1 -ATOM 630 N N . ALA A 1 85 ? 35.577 49.656 59.719 1.00 15.70 ? 136 ALA A N 1 -ATOM 631 C CA . ALA A 1 85 ? 34.277 50.091 60.235 1.00 14.60 ? 136 ALA A CA 1 -ATOM 632 C C . ALA A 1 85 ? 33.503 50.802 59.124 1.00 15.50 ? 136 ALA A C 1 -ATOM 633 O O . ALA A 1 85 ? 32.310 50.581 58.927 1.00 16.70 ? 136 ALA A O 1 -ATOM 634 C CB . ALA A 1 85 ? 34.483 51.033 61.413 1.00 15.40 ? 136 ALA A CB 1 -ATOM 635 N N . ARG A 1 86 ? 34.198 51.629 58.367 1.00 15.30 ? 137 ARG A N 1 -ATOM 636 C CA . ARG A 1 86 ? 33.590 52.319 57.246 1.00 17.40 ? 137 ARG A CA 1 -ATOM 637 C C . ARG A 1 86 ? 32.978 51.339 56.222 1.00 19.40 ? 137 ARG A C 1 -ATOM 638 O O . ARG A 1 86 ? 31.943 51.628 55.622 1.00 18.50 ? 137 ARG A O 1 -ATOM 639 C CB . ARG A 1 86 ? 34.662 53.171 56.598 1.00 21.60 ? 137 ARG A CB 1 -ATOM 640 C CG . ARG A 1 86 ? 34.330 53.739 55.261 1.00 26.50 ? 137 ARG A CG 1 -ATOM 641 C CD . ARG A 1 86 ? 35.238 54.915 55.068 1.00 33.00 ? 137 ARG A CD 1 -ATOM 642 N NE . ARG A 1 86 ? 36.422 54.603 54.288 1.00 40.00 ? 137 ARG A NE 1 -ATOM 643 C CZ . ARG A 1 86 ? 37.641 55.091 54.518 1.00 41.00 ? 137 ARG A CZ 1 -ATOM 644 N NH1 . ARG A 1 86 ? 37.987 55.550 55.722 1.00 40.30 ? 137 ARG A NH1 1 -ATOM 645 N NH2 . ARG A 1 86 ? 38.584 54.861 53.618 1.00 43.70 ? 137 ARG A NH2 1 -ATOM 646 N N . TRP A 1 87 ? 33.639 50.193 56.014 1.00 19.50 ? 138 TRP A N 1 -ATOM 647 C CA . TRP A 1 87 ? 33.146 49.144 55.117 1.00 16.90 ? 138 TRP A CA 1 -ATOM 648 C C . TRP A 1 87 ? 32.145 48.146 55.758 1.00 17.70 ? 138 TRP A C 1 -ATOM 649 O O . TRP A 1 87 ? 31.508 47.371 55.060 1.00 19.50 ? 138 TRP A O 1 -ATOM 650 C CB . TRP A 1 87 ? 34.336 48.380 54.535 1.00 14.90 ? 138 TRP A CB 1 -ATOM 651 C CG . TRP A 1 87 ? 34.914 49.028 53.302 1.00 13.20 ? 138 TRP A CG 1 -ATOM 652 C CD1 . TRP A 1 87 ? 35.994 49.851 53.231 1.00 13.60 ? 138 TRP A CD1 1 -ATOM 653 C CD2 . TRP A 1 87 ? 34.449 48.854 51.961 1.00 13.30 ? 138 TRP A CD2 1 -ATOM 654 N NE1 . TRP A 1 87 ? 36.242 50.197 51.922 1.00 12.80 ? 138 TRP A NE1 1 -ATOM 655 C CE2 . TRP A 1 87 ? 35.311 49.588 51.122 1.00 15.50 ? 138 TRP A CE2 1 -ATOM 656 C CE3 . TRP A 1 87 ? 33.391 48.132 51.385 1.00 14.70 ? 138 TRP A CE3 1 -ATOM 657 C CZ2 . TRP A 1 87 ? 35.154 49.622 49.733 1.00 13.10 ? 138 TRP A CZ2 1 -ATOM 658 C CZ3 . TRP A 1 87 ? 33.232 48.166 50.015 1.00 16.20 ? 138 TRP A CZ3 1 -ATOM 659 C CH2 . TRP A 1 87 ? 34.113 48.906 49.201 1.00 15.70 ? 138 TRP A CH2 1 -ATOM 660 N N . GLY A 1 88 ? 31.996 48.181 57.074 1.00 14.90 ? 139 GLY A N 1 -ATOM 661 C CA . GLY A 1 88 ? 31.115 47.249 57.737 1.00 15.80 ? 139 GLY A CA 1 -ATOM 662 C C . GLY A 1 88 ? 31.681 45.840 57.772 1.00 16.80 ? 139 GLY A C 1 -ATOM 663 O O . GLY A 1 88 ? 30.935 44.878 57.721 1.00 18.00 ? 139 GLY A O 1 -ATOM 664 N N . ILE A 1 89 ? 32.996 45.715 57.862 1.00 16.00 ? 140 ILE A N 1 -ATOM 665 C CA . ILE A 1 89 ? 33.640 44.412 57.893 1.00 14.40 ? 140 ILE A CA 1 -ATOM 666 C C . ILE A 1 89 ? 34.177 44.143 59.295 1.00 14.10 ? 140 ILE A C 1 -ATOM 667 O O . ILE A 1 89 ? 34.904 44.978 59.848 1.00 17.00 ? 140 ILE A O 1 -ATOM 668 C CB . ILE A 1 89 ? 34.816 44.364 56.897 1.00 12.80 ? 140 ILE A CB 1 -ATOM 669 C CG1 . ILE A 1 89 ? 34.316 44.572 55.478 1.00 13.80 ? 140 ILE A CG1 1 -ATOM 670 C CG2 . ILE A 1 89 ? 35.504 43.014 56.968 1.00 11.90 ? 140 ILE A CG2 1 -ATOM 671 C CD1 . ILE A 1 89 ? 35.440 44.827 54.502 1.00 12.20 ? 140 ILE A CD1 1 -ATOM 672 N N . ALA A 1 90 ? 33.841 42.980 59.861 1.00 14.40 ? 141 ALA A N 1 -ATOM 673 C CA . ALA A 1 90 ? 34.308 42.618 61.200 1.00 16.20 ? 141 ALA A CA 1 -ATOM 674 C C . ALA A 1 90 ? 35.777 42.252 61.132 1.00 18.10 ? 141 ALA A C 1 -ATOM 675 O O . ALA A 1 90 ? 36.241 41.696 60.124 1.00 19.10 ? 141 ALA A O 1 -ATOM 676 C CB . ALA A 1 90 ? 33.502 41.434 61.762 1.00 16.10 ? 141 ALA A CB 1 -ATOM 677 N N . HIS A 1 91 ? 36.496 42.510 62.214 1.00 18.50 ? 142 HIS A N 1 -ATOM 678 C CA . HIS A 1 91 ? 37.913 42.213 62.245 1.00 20.80 ? 142 HIS A CA 1 -ATOM 679 C C . HIS A 1 91 ? 38.154 41.329 63.439 1.00 24.30 ? 142 HIS A C 1 -ATOM 680 O O . HIS A 1 91 ? 37.777 41.649 64.572 1.00 21.90 ? 142 HIS A O 1 -ATOM 681 C CB . HIS A 1 91 ? 38.733 43.497 62.356 1.00 21.00 ? 142 HIS A CB 1 -ATOM 682 C CG . HIS A 1 91 ? 40.215 43.281 62.363 1.00 22.60 ? 142 HIS A CG 1 -ATOM 683 N ND1 . HIS A 1 91 ? 41.095 44.191 62.901 1.00 26.20 ? 142 HIS A ND1 1 -ATOM 684 C CD2 . HIS A 1 91 ? 40.967 42.264 61.853 1.00 23.50 ? 142 HIS A CD2 1 -ATOM 685 C CE1 . HIS A 1 91 ? 42.332 43.695 62.696 1.00 24.70 ? 142 HIS A CE1 1 -ATOM 686 N NE2 . HIS A 1 91 ? 42.252 42.541 62.067 1.00 25.70 ? 142 HIS A NE2 1 -ATOM 687 N N . THR A 1 92 ? 38.818 40.220 63.192 1.00 24.70 ? 143 THR A N 1 -ATOM 688 C CA . THR A 1 92 ? 39.003 39.261 64.237 1.00 30.20 ? 143 THR A CA 1 -ATOM 689 C C . THR A 1 92 ? 40.409 38.713 64.189 1.00 32.50 ? 143 THR A C 1 -ATOM 690 O O . THR A 1 92 ? 41.231 39.135 63.379 1.00 27.50 ? 143 THR A O 1 -ATOM 691 C CB . THR A 1 92 ? 37.943 38.159 64.098 1.00 31.40 ? 143 THR A CB 1 -ATOM 692 O OG1 . THR A 1 92 ? 38.339 37.027 64.853 1.00 40.50 ? 143 THR A OG1 1 -ATOM 693 C CG2 . THR A 1 92 ? 37.775 37.727 62.675 1.00 32.90 ? 143 THR A CG2 1 -ATOM 694 N N . THR A 1 93 ? 40.675 37.730 65.030 1.00 38.80 ? 144 THR A N 1 -ATOM 695 C CA . THR A 1 93 ? 42.016 37.189 65.155 1.00 44.50 ? 144 THR A CA 1 -ATOM 696 C C . THR A 1 93 ? 42.004 35.690 65.452 1.00 46.40 ? 144 THR A C 1 -ATOM 697 O O . THR A 1 93 ? 40.990 35.010 65.254 1.00 46.40 ? 144 THR A O 1 -ATOM 698 C CB . THR A 1 93 ? 42.760 37.948 66.260 1.00 45.40 ? 144 THR A CB 1 -ATOM 699 O OG1 . THR A 1 93 ? 42.348 39.321 66.223 1.00 50.20 ? 144 THR A OG1 1 -ATOM 700 C CG2 . THR A 1 93 ? 44.264 37.876 66.055 1.00 44.90 ? 144 THR A CG2 1 -ATOM 701 N N . GLY A 1 94 ? 43.194 35.152 65.689 1.00 50.10 ? 145 GLY A N 1 -ATOM 702 C CA . GLY A 1 94 ? 43.328 33.752 66.050 1.00 54.40 ? 145 GLY A CA 1 -ATOM 703 C C . GLY A 1 94 ? 42.535 33.356 67.289 1.00 55.80 ? 145 GLY A C 1 -ATOM 704 O O . GLY A 1 94 ? 42.144 34.201 68.111 1.00 55.10 ? 145 GLY A O 1 -ATOM 705 N N . ILE A 1 95 ? 42.261 32.060 67.379 1.00 57.90 ? 146 ILE A N 1 -ATOM 706 C CA . ILE A 1 95 ? 41.501 31.497 68.481 1.00 60.30 ? 146 ILE A CA 1 -ATOM 707 C C . ILE A 1 95 ? 42.486 30.998 69.541 1.00 61.60 ? 146 ILE A C 1 -ATOM 708 O O . ILE A 1 95 ? 43.650 30.719 69.219 1.00 63.10 ? 146 ILE A O 1 -ATOM 709 C CB . ILE A 1 95 ? 40.561 30.345 67.985 1.00 59.60 ? 146 ILE A CB 1 -ATOM 710 C CG1 . ILE A 1 95 ? 41.334 29.325 67.136 1.00 59.50 ? 146 ILE A CG1 1 -ATOM 711 C CG2 . ILE A 1 95 ? 39.414 30.936 67.168 1.00 59.70 ? 146 ILE A CG2 1 -ATOM 712 C CD1 . ILE A 1 95 ? 40.553 28.071 66.794 1.00 57.50 ? 146 ILE A CD1 1 -ATOM 713 N N . PRO A 1 96 ? 42.117 31.111 70.826 0.00 61.80 ? 147 PRO A N 1 -ATOM 714 C CA . PRO A 1 96 ? 43.001 30.685 71.917 0.00 61.90 ? 147 PRO A CA 1 -ATOM 715 C C . PRO A 1 96 ? 43.086 29.165 72.039 0.00 61.90 ? 147 PRO A C 1 -ATOM 716 O O . PRO A 1 96 ? 42.691 28.437 71.128 0.00 61.90 ? 147 PRO A O 1 -ATOM 717 C CB . PRO A 1 96 ? 42.372 31.326 73.154 0.00 61.90 ? 147 PRO A CB 1 -ATOM 718 C CG . PRO A 1 96 ? 40.935 31.463 72.801 0.00 61.80 ? 147 PRO A CG 1 -ATOM 719 C CD . PRO A 1 96 ? 40.928 31.816 71.339 0.00 61.80 ? 147 PRO A CD 1 -ATOM 720 N N . GLY A 1 97 ? 43.632 28.694 73.155 0.00 62.00 ? 148 GLY A N 1 -ATOM 721 C CA . GLY A 1 97 ? 43.765 27.265 73.367 0.00 62.00 ? 148 GLY A CA 1 -ATOM 722 C C . GLY A 1 97 ? 44.931 26.673 72.600 0.00 62.00 ? 148 GLY A C 1 -ATOM 723 O O . GLY A 1 97 ? 44.800 25.621 71.976 0.00 62.10 ? 148 GLY A O 1 -ATOM 724 N N . ASN A 1 98 ? 46.059 27.378 72.612 0.00 62.00 ? 149 ASN A N 1 -ATOM 725 C CA . ASN A 1 98 ? 47.287 26.927 71.957 0.00 62.00 ? 149 ASN A CA 1 -ATOM 726 C C . ASN A 1 98 ? 47.145 26.754 70.445 0.00 61.90 ? 149 ASN A C 1 -ATOM 727 O O . ASN A 1 98 ? 47.917 26.024 69.819 0.00 61.90 ? 149 ASN A O 1 -ATOM 728 C CB . ASN A 1 98 ? 47.778 25.615 72.586 0.00 62.10 ? 149 ASN A CB 1 -ATOM 729 C CG . ASN A 1 98 ? 48.092 25.754 74.067 0.00 62.20 ? 149 ASN A CG 1 -ATOM 730 O OD1 . ASN A 1 98 ? 47.565 26.634 74.749 0.00 62.20 ? 149 ASN A OD1 1 -ATOM 731 N ND2 . ASN A 1 98 ? 48.930 24.863 74.578 0.00 62.20 ? 149 ASN A ND2 1 -ATOM 732 N N . SER A 1 99 ? 46.198 27.476 69.852 0.00 61.80 ? 150 SER A N 1 -ATOM 733 C CA . SER A 1 99 ? 45.984 27.425 68.411 0.00 61.60 ? 150 SER A CA 1 -ATOM 734 C C . SER A 1 99 ? 47.132 28.146 67.710 0.00 61.40 ? 150 SER A C 1 -ATOM 735 O O . SER A 1 99 ? 47.233 29.376 67.758 0.00 61.40 ? 150 SER A O 1 -ATOM 736 C CB . SER A 1 99 ? 44.651 28.078 68.053 0.00 61.60 ? 150 SER A CB 1 -ATOM 737 O OG . SER A 1 99 ? 43.569 27.400 68.671 0.00 61.70 ? 150 SER A OG 1 -ATOM 738 N N . GLN A 1 100 ? 48.012 27.371 67.088 0.00 61.20 ? 151 GLN A N 1 -ATOM 739 C CA . GLN A 1 100 ? 49.219 27.915 66.484 0.00 60.90 ? 151 GLN A CA 1 -ATOM 740 C C . GLN A 1 100 ? 49.110 28.357 65.026 0.00 60.60 ? 151 GLN A C 1 -ATOM 741 O O . GLN A 1 100 ? 49.414 27.590 64.111 0.00 60.60 ? 151 GLN A O 1 -ATOM 742 C CB . GLN A 1 100 ? 50.374 26.919 66.635 0.00 61.00 ? 151 GLN A CB 1 -ATOM 743 C CG . GLN A 1 100 ? 51.009 26.910 68.018 0.00 61.10 ? 151 GLN A CG 1 -ATOM 744 C CD . GLN A 1 100 ? 51.531 28.274 68.429 0.00 61.10 ? 151 GLN A CD 1 -ATOM 745 O OE1 . GLN A 1 100 ? 51.034 28.882 69.376 0.00 61.20 ? 151 GLN A OE1 1 -ATOM 746 N NE2 . GLN A 1 100 ? 52.519 28.774 67.699 0.00 61.20 ? 151 GLN A NE2 1 -ATOM 747 N N . GLY A 1 101 ? 48.632 29.579 64.821 0.00 60.30 ? 152 GLY A N 1 -ATOM 748 C CA . GLY A 1 101 ? 48.698 30.196 63.508 0.00 59.90 ? 152 GLY A CA 1 -ATOM 749 C C . GLY A 1 101 ? 47.598 29.941 62.496 0.00 59.40 ? 152 GLY A C 1 -ATOM 750 O O . GLY A 1 101 ? 47.179 28.806 62.267 0.00 59.60 ? 152 GLY A O 1 -ATOM 751 N N . GLN A 1 102 ? 47.134 31.030 61.892 1.00 59.50 ? 153 GLN A N 1 -ATOM 752 C CA . GLN A 1 102 ? 46.186 31.010 60.760 1.00 57.20 ? 153 GLN A CA 1 -ATOM 753 C C . GLN A 1 102 ? 46.858 30.315 59.556 1.00 51.70 ? 153 GLN A C 1 -ATOM 754 O O . GLN A 1 102 ? 47.382 30.977 58.655 1.00 53.20 ? 153 GLN A O 1 -ATOM 755 C CB . GLN A 1 102 ? 45.800 32.461 60.391 1.00 60.20 ? 153 GLN A CB 1 -ATOM 756 C CG . GLN A 1 102 ? 47.003 33.437 60.389 1.00 63.80 ? 153 GLN A CG 1 -ATOM 757 C CD . GLN A 1 102 ? 46.613 34.904 60.257 1.00 66.00 ? 153 GLN A CD 1 -ATOM 758 O OE1 . GLN A 1 102 ? 45.538 35.314 60.697 1.00 65.80 ? 153 GLN A OE1 1 -ATOM 759 N NE2 . GLN A 1 102 ? 47.537 35.718 59.745 1.00 65.80 ? 153 GLN A NE2 1 -ATOM 760 N N . ALA A 1 103 ? 46.860 28.989 59.559 1.00 43.80 ? 154 ALA A N 1 -ATOM 761 C CA . ALA A 1 103 ? 47.653 28.232 58.611 1.00 37.80 ? 154 ALA A CA 1 -ATOM 762 C C . ALA A 1 103 ? 47.412 28.555 57.154 1.00 33.40 ? 154 ALA A C 1 -ATOM 763 O O . ALA A 1 103 ? 48.366 28.733 56.426 1.00 32.20 ? 154 ALA A O 1 -ATOM 764 C CB . ALA A 1 103 ? 47.483 26.734 58.839 1.00 37.70 ? 154 ALA A CB 1 -ATOM 765 N N . MET A 1 104 ? 46.155 28.637 56.724 1.00 30.50 ? 155 MET A N 1 -ATOM 766 C CA . MET A 1 104 ? 45.849 28.826 55.296 1.00 28.80 ? 155 MET A CA 1 -ATOM 767 C C . MET A 1 104 ? 46.599 29.970 54.596 1.00 23.80 ? 155 MET A C 1 -ATOM 768 O O . MET A 1 104 ? 47.332 29.732 53.647 1.00 22.30 ? 155 MET A O 1 -ATOM 769 C CB . MET A 1 104 ? 44.335 28.954 55.078 1.00 31.60 ? 155 MET A CB 1 -ATOM 770 C CG . MET A 1 104 ? 43.648 27.592 54.998 1.00 37.50 ? 155 MET A CG 1 -ATOM 771 S SD . MET A 1 104 ? 41.892 27.690 54.719 1.00 43.50 ? 155 MET A SD 1 -ATOM 772 C CE . MET A 1 104 ? 41.899 28.355 53.091 1.00 41.60 ? 155 MET A CE 1 -ATOM 773 N N . VAL A 1 105 ? 46.513 31.182 55.121 1.00 21.10 ? 156 VAL A N 1 -ATOM 774 C CA . VAL A 1 105 ? 47.258 32.276 54.529 1.00 19.30 ? 156 VAL A CA 1 -ATOM 775 C C . VAL A 1 105 ? 48.763 32.011 54.664 1.00 22.50 ? 156 VAL A C 1 -ATOM 776 O O . VAL A 1 105 ? 49.551 32.474 53.851 1.00 21.60 ? 156 VAL A O 1 -ATOM 777 C CB . VAL A 1 105 ? 46.889 33.619 55.175 1.00 19.70 ? 156 VAL A CB 1 -ATOM 778 C CG1 . VAL A 1 105 ? 47.500 33.727 56.574 1.00 19.60 ? 156 VAL A CG1 1 -ATOM 779 C CG2 . VAL A 1 105 ? 47.363 34.766 54.279 1.00 18.50 ? 156 VAL A CG2 1 -ATOM 780 N N . GLU A 1 106 ? 49.173 31.217 55.650 1.00 24.40 ? 157 GLU A N 1 -ATOM 781 C CA . GLU A 1 106 ? 50.589 30.879 55.750 1.00 26.90 ? 157 GLU A CA 1 -ATOM 782 C C . GLU A 1 106 ? 51.041 29.855 54.704 1.00 25.30 ? 157 GLU A C 1 -ATOM 783 O O . GLU A 1 106 ? 52.164 29.911 54.198 1.00 23.70 ? 157 GLU A O 1 -ATOM 784 C CB . GLU A 1 106 ? 50.925 30.374 57.139 1.00 32.90 ? 157 GLU A CB 1 -ATOM 785 C CG . GLU A 1 106 ? 51.507 31.445 58.032 1.00 47.10 ? 157 GLU A CG 1 -ATOM 786 C CD . GLU A 1 106 ? 50.641 31.733 59.252 1.00 55.00 ? 157 GLU A CD 1 -ATOM 787 O OE1 . GLU A 1 106 ? 50.409 30.790 60.066 1.00 58.00 ? 157 GLU A OE1 1 -ATOM 788 O OE2 . GLU A 1 106 ? 50.189 32.903 59.385 1.00 60.10 ? 157 GLU A OE2 1 -ATOM 789 N N . ARG A 1 107 ? 50.181 28.917 54.360 1.00 24.70 ? 158 ARG A N 1 -ATOM 790 C CA . ARG A 1 107 ? 50.544 27.980 53.329 1.00 25.80 ? 158 ARG A CA 1 -ATOM 791 C C . ARG A 1 107 ? 50.583 28.736 51.995 1.00 23.30 ? 158 ARG A C 1 -ATOM 792 O O . ARG A 1 107 ? 51.460 28.514 51.157 1.00 21.20 ? 158 ARG A O 1 -ATOM 793 C CB . ARG A 1 107 ? 49.546 26.826 53.283 1.00 30.90 ? 158 ARG A CB 1 -ATOM 794 C CG . ARG A 1 107 ? 50.047 25.695 52.419 1.00 45.20 ? 158 ARG A CG 1 -ATOM 795 C CD . ARG A 1 107 ? 48.922 24.825 51.885 1.00 54.50 ? 158 ARG A CD 1 -ATOM 796 N NE . ARG A 1 107 ? 49.441 23.740 51.046 1.00 63.20 ? 158 ARG A NE 1 -ATOM 797 C CZ . ARG A 1 107 ? 48.787 23.195 50.018 1.00 67.10 ? 158 ARG A CZ 1 -ATOM 798 N NH1 . ARG A 1 107 ? 47.564 23.612 49.694 1.00 68.90 ? 158 ARG A NH1 1 -ATOM 799 N NH2 . ARG A 1 107 ? 49.361 22.229 49.307 1.00 69.80 ? 158 ARG A NH2 1 -ATOM 800 N N . ALA A 1 108 ? 49.611 29.623 51.802 1.00 19.90 ? 159 ALA A N 1 -ATOM 801 C CA . ALA A 1 108 ? 49.558 30.469 50.610 1.00 18.90 ? 159 ALA A CA 1 -ATOM 802 C C . ALA A 1 108 ? 50.849 31.262 50.411 1.00 16.50 ? 159 ALA A C 1 -ATOM 803 O O . ALA A 1 108 ? 51.311 31.392 49.274 1.00 17.50 ? 159 ALA A O 1 -ATOM 804 C CB . ALA A 1 108 ? 48.360 31.438 50.701 1.00 17.40 ? 159 ALA A CB 1 -ATOM 805 N N . ASN A 1 109 ? 51.352 31.895 51.479 1.00 16.70 ? 160 ASN A N 1 -ATOM 806 C CA . ASN A 1 109 ? 52.601 32.666 51.401 1.00 18.80 ? 160 ASN A CA 1 -ATOM 807 C C . ASN A 1 109 ? 53.695 31.808 50.770 1.00 19.70 ? 160 ASN A C 1 -ATOM 808 O O . ASN A 1 109 ? 54.408 32.237 49.870 1.00 18.10 ? 160 ASN A O 1 -ATOM 809 C CB . ASN A 1 109 ? 53.105 33.079 52.787 1.00 20.00 ? 160 ASN A CB 1 -ATOM 810 C CG . ASN A 1 109 ? 52.283 34.156 53.420 1.00 24.10 ? 160 ASN A CG 1 -ATOM 811 O OD1 . ASN A 1 109 ? 51.549 34.881 52.755 1.00 26.00 ? 160 ASN A OD1 1 -ATOM 812 N ND2 . ASN A 1 109 ? 52.416 34.287 54.726 1.00 27.40 ? 160 ASN A ND2 1 -ATOM 813 N N . ARG A 1 110 ? 53.812 30.584 51.268 1.00 22.10 ? 161 ARG A N 1 -ATOM 814 C CA . ARG A 1 110 ? 54.831 29.650 50.846 1.00 23.00 ? 161 ARG A CA 1 -ATOM 815 C C . ARG A 1 110 ? 54.621 29.255 49.380 1.00 19.50 ? 161 ARG A C 1 -ATOM 816 O O . ARG A 1 110 ? 55.562 29.293 48.592 1.00 18.30 ? 161 ARG A O 1 -ATOM 817 C CB . ARG A 1 110 ? 54.804 28.420 51.777 1.00 29.70 ? 161 ARG A CB 1 -ATOM 818 C CG . ARG A 1 110 ? 55.871 27.350 51.477 1.00 43.50 ? 161 ARG A CG 1 -ATOM 819 C CD . ARG A 1 110 ? 55.617 25.999 52.209 1.00 53.00 ? 161 ARG A CD 1 -ATOM 820 N NE . ARG A 1 110 ? 54.269 25.437 51.996 1.00 61.50 ? 161 ARG A NE 1 -ATOM 821 C CZ . ARG A 1 110 ? 53.931 24.593 51.016 1.00 63.90 ? 161 ARG A CZ 1 -ATOM 822 N NH1 . ARG A 1 110 ? 54.831 24.217 50.110 1.00 65.50 ? 161 ARG A NH1 1 -ATOM 823 N NH2 . ARG A 1 110 ? 52.677 24.150 50.920 1.00 64.50 ? 161 ARG A NH2 1 -ATOM 824 N N . LEU A 1 111 ? 53.397 28.901 49.007 1.00 16.50 ? 162 LEU A N 1 -ATOM 825 C CA . LEU A 1 111 ? 53.101 28.498 47.628 1.00 18.80 ? 162 LEU A CA 1 -ATOM 826 C C . LEU A 1 111 ? 53.383 29.630 46.661 1.00 17.40 ? 162 LEU A C 1 -ATOM 827 O O . LEU A 1 111 ? 53.875 29.429 45.547 1.00 16.60 ? 162 LEU A O 1 -ATOM 828 C CB . LEU A 1 111 ? 51.633 28.105 47.496 1.00 21.80 ? 162 LEU A CB 1 -ATOM 829 C CG . LEU A 1 111 ? 51.281 26.815 48.220 1.00 26.60 ? 162 LEU A CG 1 -ATOM 830 C CD1 . LEU A 1 111 ? 49.789 26.583 48.088 1.00 28.00 ? 162 LEU A CD1 1 -ATOM 831 C CD2 . LEU A 1 111 ? 52.113 25.650 47.637 1.00 27.20 ? 162 LEU A CD2 1 -ATOM 832 N N . LEU A 1 112 ? 53.100 30.837 47.127 1.00 18.80 ? 163 LEU A N 1 -ATOM 833 C CA . LEU A 1 112 ? 53.269 32.022 46.315 1.00 17.70 ? 163 LEU A CA 1 -ATOM 834 C C . LEU A 1 112 ? 54.747 32.288 46.054 1.00 17.70 ? 163 LEU A C 1 -ATOM 835 O O . LEU A 1 112 ? 55.156 32.515 44.919 1.00 14.60 ? 163 LEU A O 1 -ATOM 836 C CB . LEU A 1 112 ? 52.611 33.202 47.016 1.00 21.00 ? 163 LEU A CB 1 -ATOM 837 C CG . LEU A 1 112 ? 52.594 34.531 46.277 1.00 24.70 ? 163 LEU A CG 1 -ATOM 838 C CD1 . LEU A 1 112 ? 51.699 34.427 45.048 1.00 25.20 ? 163 LEU A CD1 1 -ATOM 839 C CD2 . LEU A 1 112 ? 52.104 35.597 47.240 1.00 26.10 ? 163 LEU A CD2 1 -ATOM 840 N N . LYS A 1 113 ? 55.558 32.249 47.101 1.00 18.60 ? 164 LYS A N 1 -ATOM 841 C CA . LYS A 1 113 ? 56.974 32.526 46.936 1.00 21.40 ? 164 LYS A CA 1 -ATOM 842 C C . LYS A 1 113 ? 57.671 31.470 46.073 1.00 21.50 ? 164 LYS A C 1 -ATOM 843 O O . LYS A 1 113 ? 58.482 31.815 45.210 1.00 21.10 ? 164 LYS A O 1 -ATOM 844 C CB . LYS A 1 113 ? 57.645 32.694 48.304 1.00 23.40 ? 164 LYS A CB 1 -ATOM 845 C CG . LYS A 1 113 ? 57.525 34.151 48.802 1.00 28.90 ? 164 LYS A CG 1 -ATOM 846 C CD . LYS A 1 113 ? 57.004 34.267 50.205 1.00 36.00 ? 164 LYS A CD 1 -ATOM 847 C CE . LYS A 1 113 ? 58.056 33.853 51.215 1.00 39.10 ? 164 LYS A CE 1 -ATOM 848 N NZ . LYS A 1 113 ? 59.163 34.859 51.300 1.00 46.40 ? 164 LYS A NZ 1 -ATOM 849 N N . ASP A 1 114 ? 57.213 30.229 46.158 1.00 20.40 ? 165 ASP A N 1 -ATOM 850 C CA . ASP A 1 114 ? 57.752 29.173 45.304 1.00 22.40 ? 165 ASP A CA 1 -ATOM 851 C C . ASP A 1 114 ? 57.418 29.424 43.849 1.00 19.70 ? 165 ASP A C 1 -ATOM 852 O O . ASP A 1 114 ? 58.230 29.158 42.951 1.00 17.30 ? 165 ASP A O 1 -ATOM 853 C CB . ASP A 1 114 ? 57.161 27.831 45.695 1.00 29.00 ? 165 ASP A CB 1 -ATOM 854 C CG . ASP A 1 114 ? 57.814 27.249 46.902 1.00 38.60 ? 165 ASP A CG 1 -ATOM 855 O OD1 . ASP A 1 114 ? 58.998 27.581 47.160 1.00 44.00 ? 165 ASP A OD1 1 -ATOM 856 O OD2 . ASP A 1 114 ? 57.136 26.456 47.595 1.00 46.00 ? 165 ASP A OD2 1 -ATOM 857 N N . LYS A 1 115 ? 56.149 29.764 43.623 1.00 17.70 ? 166 LYS A N 1 -ATOM 858 C CA . LYS A 1 115 ? 55.657 30.027 42.283 1.00 16.00 ? 166 LYS A CA 1 -ATOM 859 C C . LYS A 1 115 ? 56.401 31.206 41.633 1.00 17.00 ? 166 LYS A C 1 -ATOM 860 O O . LYS A 1 115 ? 56.723 31.155 40.435 1.00 15.00 ? 166 LYS A O 1 -ATOM 861 C CB . LYS A 1 115 ? 54.159 30.306 42.344 1.00 19.70 ? 166 LYS A CB 1 -ATOM 862 C CG . LYS A 1 115 ? 53.544 30.658 41.024 1.00 28.40 ? 166 LYS A CG 1 -ATOM 863 C CD . LYS A 1 115 ? 53.696 29.523 40.030 1.00 35.30 ? 166 LYS A CD 1 -ATOM 864 C CE . LYS A 1 115 ? 53.001 28.260 40.498 1.00 37.30 ? 166 LYS A CE 1 -ATOM 865 N NZ . LYS A 1 115 ? 53.287 27.163 39.499 1.00 45.70 ? 166 LYS A NZ 1 -ATOM 866 N N . ILE A 1 116 ? 56.662 32.265 42.413 1.00 14.60 ? 167 ILE A N 1 -ATOM 867 C CA . ILE A 1 116 ? 57.407 33.414 41.916 1.00 13.00 ? 167 ILE A CA 1 -ATOM 868 C C . ILE A 1 116 ? 58.822 33.000 41.533 1.00 15.10 ? 167 ILE A C 1 -ATOM 869 O O . ILE A 1 116 ? 59.336 33.393 40.478 1.00 13.80 ? 167 ILE A O 1 -ATOM 870 C CB . ILE A 1 116 ? 57.461 34.561 42.964 1.00 15.80 ? 167 ILE A CB 1 -ATOM 871 C CG1 . ILE A 1 116 ? 56.132 35.345 42.965 1.00 15.70 ? 167 ILE A CG1 1 -ATOM 872 C CG2 . ILE A 1 116 ? 58.611 35.553 42.644 1.00 16.40 ? 167 ILE A CG2 1 -ATOM 873 C CD1 . ILE A 1 116 ? 55.991 36.293 44.187 1.00 18.40 ? 167 ILE A CD1 1 -ATOM 874 N N . ARG A 1 117 ? 59.455 32.216 42.396 1.00 14.40 ? 168 ARG A N 1 -ATOM 875 C CA . ARG A 1 117 ? 60.795 31.716 42.099 1.00 18.80 ? 168 ARG A CA 1 -ATOM 876 C C . ARG A 1 117 ? 60.868 30.876 40.788 1.00 18.50 ? 168 ARG A C 1 -ATOM 877 O O . ARG A 1 117 ? 61.760 31.093 39.965 1.00 19.20 ? 168 ARG A O 1 -ATOM 878 C CB . ARG A 1 117 ? 61.324 30.890 43.276 1.00 21.90 ? 168 ARG A CB 1 -ATOM 879 C CG . ARG A 1 117 ? 62.763 30.403 43.075 1.00 29.90 ? 168 ARG A CG 1 -ATOM 880 C CD . ARG A 1 117 ? 63.157 29.393 44.142 1.00 37.10 ? 168 ARG A CD 1 -ATOM 881 N NE . ARG A 1 117 ? 62.170 28.312 44.265 1.00 44.90 ? 168 ARG A NE 1 -ATOM 882 C CZ . ARG A 1 117 ? 62.141 27.208 43.507 1.00 49.00 ? 168 ARG A CZ 1 -ATOM 883 N NH1 . ARG A 1 117 ? 63.006 27.036 42.499 1.00 50.40 ? 168 ARG A NH1 1 -ATOM 884 N NH2 . ARG A 1 117 ? 61.213 26.282 43.731 1.00 49.80 ? 168 ARG A NH2 1 -ATOM 885 N N . VAL A 1 118 ? 59.980 29.887 40.647 1.00 16.80 ? 169 VAL A N 1 -ATOM 886 C CA . VAL A 1 118 ? 59.910 29.016 39.469 1.00 17.90 ? 169 VAL A CA 1 -ATOM 887 C C . VAL A 1 118 ? 59.735 29.827 38.195 1.00 18.60 ? 169 VAL A C 1 -ATOM 888 O O . VAL A 1 118 ? 60.483 29.669 37.224 1.00 16.10 ? 169 VAL A O 1 -ATOM 889 C CB . VAL A 1 118 ? 58.723 28.045 39.605 1.00 20.80 ? 169 VAL A CB 1 -ATOM 890 C CG1 . VAL A 1 118 ? 58.453 27.336 38.315 1.00 25.40 ? 169 VAL A CG1 1 -ATOM 891 C CG2 . VAL A 1 118 ? 59.023 27.042 40.672 1.00 23.10 ? 169 VAL A CG2 1 -ATOM 892 N N . LEU A 1 119 ? 58.786 30.755 38.226 1.00 17.50 ? 170 LEU A N 1 -ATOM 893 C CA . LEU A 1 119 ? 58.529 31.604 37.063 1.00 19.30 ? 170 LEU A CA 1 -ATOM 894 C C . LEU A 1 119 ? 59.697 32.545 36.761 1.00 18.30 ? 170 LEU A C 1 -ATOM 895 O O . LEU A 1 119 ? 60.064 32.719 35.603 1.00 17.00 ? 170 LEU A O 1 -ATOM 896 C CB . LEU A 1 119 ? 57.231 32.415 37.259 1.00 18.10 ? 170 LEU A CB 1 -ATOM 897 C CG . LEU A 1 119 ? 55.911 31.685 37.494 1.00 19.60 ? 170 LEU A CG 1 -ATOM 898 C CD1 . LEU A 1 119 ? 54.830 32.718 37.784 1.00 19.70 ? 170 LEU A CD1 1 -ATOM 899 C CD2 . LEU A 1 119 ? 55.556 30.831 36.282 1.00 20.60 ? 170 LEU A CD2 1 -ATOM 900 N N . ALA A 1 120 ? 60.275 33.153 37.795 1.00 18.20 ? 171 ALA A N 1 -ATOM 901 C CA . ALA A 1 120 ? 61.392 34.063 37.597 1.00 19.10 ? 171 ALA A CA 1 -ATOM 902 C C . ALA A 1 120 ? 62.557 33.309 36.960 1.00 20.10 ? 171 ALA A C 1 -ATOM 903 O O . ALA A 1 120 ? 63.126 33.754 35.971 1.00 21.90 ? 171 ALA A O 1 -ATOM 904 C CB . ALA A 1 120 ? 61.840 34.677 38.933 1.00 17.70 ? 171 ALA A CB 1 -ATOM 905 N N . GLU A 1 121 ? 62.917 32.174 37.534 1.00 20.60 ? 172 GLU A N 1 -ATOM 906 C CA . GLU A 1 121 ? 64.071 31.433 37.055 1.00 24.20 ? 172 GLU A CA 1 -ATOM 907 C C . GLU A 1 121 ? 63.812 30.898 35.667 1.00 24.30 ? 172 GLU A C 1 -ATOM 908 O O . GLU A 1 121 ? 64.697 30.941 34.823 1.00 26.10 ? 172 GLU A O 1 -ATOM 909 C CB . GLU A 1 121 ? 64.450 30.326 38.042 1.00 25.70 ? 172 GLU A CB 1 -ATOM 910 C CG . GLU A 1 121 ? 64.963 30.929 39.378 1.00 32.70 ? 172 GLU A CG 1 -ATOM 911 C CD . GLU A 1 121 ? 65.369 29.890 40.429 1.00 36.80 ? 172 GLU A CD 1 -ATOM 912 O OE1 . GLU A 1 121 ? 65.123 28.679 40.237 1.00 39.20 ? 172 GLU A OE1 1 -ATOM 913 O OE2 . GLU A 1 121 ? 65.936 30.290 41.469 1.00 37.80 ? 172 GLU A OE2 1 -ATOM 914 N N . GLY A 1 122 ? 62.544 30.640 35.368 1.00 24.20 ? 173 GLY A N 1 -ATOM 915 C CA . GLY A 1 122 ? 62.179 30.217 34.030 1.00 25.00 ? 173 GLY A CA 1 -ATOM 916 C C . GLY A 1 122 ? 62.459 31.322 33.031 1.00 25.00 ? 173 GLY A C 1 -ATOM 917 O O . GLY A 1 122 ? 62.911 31.055 31.915 1.00 26.20 ? 173 GLY A O 1 -ATOM 918 N N . ASP A 1 123 ? 62.250 32.568 33.449 1.00 24.50 ? 174 ASP A N 1 -ATOM 919 C CA . ASP A 1 123 ? 62.502 33.738 32.606 1.00 23.20 ? 174 ASP A CA 1 -ATOM 920 C C . ASP A 1 123 ? 63.962 34.170 32.660 1.00 24.10 ? 174 ASP A C 1 -ATOM 921 O O . ASP A 1 123 ? 64.367 35.104 31.975 1.00 27.80 ? 174 ASP A O 1 -ATOM 922 C CB . ASP A 1 123 ? 61.603 34.905 33.022 1.00 23.90 ? 174 ASP A CB 1 -ATOM 923 C CG . ASP A 1 123 ? 60.217 34.820 32.415 1.00 25.20 ? 174 ASP A CG 1 -ATOM 924 O OD1 . ASP A 1 123 ? 59.984 33.997 31.512 1.00 27.80 ? 174 ASP A OD1 1 -ATOM 925 O OD2 . ASP A 1 123 ? 59.332 35.559 32.858 1.00 27.20 ? 174 ASP A OD2 1 -ATOM 926 N N . GLY A 1 124 ? 64.763 33.491 33.457 1.00 21.90 ? 175 GLY A N 1 -ATOM 927 C CA . GLY A 1 124 ? 66.172 33.807 33.463 1.00 25.80 ? 175 GLY A CA 1 -ATOM 928 C C . GLY A 1 124 ? 66.605 34.818 34.509 1.00 26.80 ? 175 GLY A C 1 -ATOM 929 O O . GLY A 1 124 ? 67.733 35.309 34.451 1.00 27.50 ? 175 GLY A O 1 -ATOM 930 N N . PHE A 1 125 ? 65.727 35.108 35.470 1.00 24.80 ? 176 PHE A N 1 -ATOM 931 C CA . PHE A 1 125 ? 66.031 36.015 36.571 1.00 23.80 ? 176 PHE A CA 1 -ATOM 932 C C . PHE A 1 125 ? 66.355 35.164 37.801 1.00 27.40 ? 176 PHE A C 1 -ATOM 933 O O . PHE A 1 125 ? 65.458 34.579 38.425 1.00 28.90 ? 176 PHE A O 1 -ATOM 934 C CB . PHE A 1 125 ? 64.820 36.895 36.852 1.00 22.30 ? 176 PHE A CB 1 -ATOM 935 C CG . PHE A 1 125 ? 64.282 37.598 35.629 1.00 24.30 ? 176 PHE A CG 1 -ATOM 936 C CD1 . PHE A 1 125 ? 65.124 38.360 34.817 1.00 24.20 ? 176 PHE A CD1 1 -ATOM 937 C CD2 . PHE A 1 125 ? 62.929 37.557 35.322 1.00 24.40 ? 176 PHE A CD2 1 -ATOM 938 C CE1 . PHE A 1 125 ? 64.630 39.069 33.732 1.00 22.80 ? 176 PHE A CE1 1 -ATOM 939 C CE2 . PHE A 1 125 ? 62.428 38.274 34.234 1.00 25.40 ? 176 PHE A CE2 1 -ATOM 940 C CZ . PHE A 1 125 ? 63.287 39.029 33.443 1.00 23.90 ? 176 PHE A CZ 1 -ATOM 941 N N . MET A 1 126 ? 67.637 35.008 38.112 1.00 29.80 ? 177 MET A N 1 -ATOM 942 C CA . MET A 1 126 ? 68.033 34.150 39.238 1.00 33.20 ? 177 MET A CA 1 -ATOM 943 C C . MET A 1 126 ? 68.053 34.959 40.523 1.00 32.60 ? 177 MET A C 1 -ATOM 944 O O . MET A 1 126 ? 68.133 34.393 41.611 1.00 35.20 ? 177 MET A O 1 -ATOM 945 C CB . MET A 1 126 ? 69.423 33.539 39.013 1.00 39.60 ? 177 MET A CB 1 -ATOM 946 C CG . MET A 1 126 ? 69.596 32.749 37.709 1.00 48.90 ? 177 MET A CG 1 -ATOM 947 S SD . MET A 1 126 ? 68.562 31.245 37.589 1.00 62.60 ? 177 MET A SD 1 -ATOM 948 C CE . MET A 1 126 ? 67.994 31.295 35.800 1.00 57.40 ? 177 MET A CE 1 -ATOM 949 N N . LYS A 1 127 ? 68.059 36.280 40.392 1.00 29.00 ? 178 LYS A N 1 -ATOM 950 C CA . LYS A 1 127 ? 68.063 37.145 41.553 1.00 29.20 ? 178 LYS A CA 1 -ATOM 951 C C . LYS A 1 127 ? 66.820 38.038 41.581 1.00 26.90 ? 178 LYS A C 1 -ATOM 952 O O . LYS A 1 127 ? 65.699 37.533 41.549 1.00 28.80 ? 178 LYS A O 1 -ATOM 953 C CB . LYS A 1 127 ? 69.341 37.961 41.549 1.00 34.00 ? 178 LYS A CB 1 -ATOM 954 C CG . LYS A 1 127 ? 70.583 37.098 41.670 1.00 41.90 ? 178 LYS A CG 1 -ATOM 955 C CD . LYS A 1 127 ? 70.635 36.412 43.047 1.00 48.60 ? 178 LYS A CD 1 -ATOM 956 C CE . LYS A 1 127 ? 72.084 36.412 43.607 1.00 52.60 ? 178 LYS A CE 1 -ATOM 957 N NZ . LYS A 1 127 ? 72.200 35.915 45.022 1.00 54.00 ? 178 LYS A NZ 1 -ATOM 958 N N . ARG A 1 128 ? 67.000 39.351 41.642 1.00 21.50 ? 179 ARG A N 1 -ATOM 959 C CA . ARG A 1 128 ? 65.869 40.267 41.681 1.00 18.80 ? 179 ARG A CA 1 -ATOM 960 C C . ARG A 1 128 ? 65.187 40.282 40.306 1.00 19.20 ? 179 ARG A C 1 -ATOM 961 O O . ARG A 1 128 ? 65.859 40.263 39.275 1.00 17.10 ? 179 ARG A O 1 -ATOM 962 C CB . ARG A 1 128 ? 66.364 41.670 42.023 1.00 16.80 ? 179 ARG A CB 1 -ATOM 963 C CG . ARG A 1 128 ? 65.316 42.546 42.625 1.00 18.50 ? 179 ARG A CG 1 -ATOM 964 C CD . ARG A 1 128 ? 65.822 43.984 42.827 1.00 17.50 ? 179 ARG A CD 1 -ATOM 965 N NE . ARG A 1 128 ? 66.315 44.589 41.595 1.00 15.30 ? 179 ARG A NE 1 -ATOM 966 C CZ . ARG A 1 128 ? 65.576 45.256 40.716 1.00 16.50 ? 179 ARG A CZ 1 -ATOM 967 N NH1 . ARG A 1 128 ? 64.348 45.669 41.024 1.00 17.20 ? 179 ARG A NH1 1 -ATOM 968 N NH2 . ARG A 1 128 ? 66.140 45.684 39.602 1.00 15.50 ? 179 ARG A NH2 1 -ATOM 969 N N . ILE A 1 129 ? 63.859 40.292 40.276 1.00 18.00 ? 180 ILE A N 1 -ATOM 970 C CA . ILE A 1 129 ? 63.147 40.417 38.996 1.00 17.20 ? 180 ILE A CA 1 -ATOM 971 C C . ILE A 1 129 ? 63.189 41.896 38.616 1.00 17.80 ? 180 ILE A C 1 -ATOM 972 O O . ILE A 1 129 ? 62.909 42.752 39.463 1.00 17.30 ? 180 ILE A O 1 -ATOM 973 C CB . ILE A 1 129 ? 61.655 39.967 39.147 1.00 17.30 ? 180 ILE A CB 1 -ATOM 974 C CG1 . ILE A 1 129 ? 61.625 38.502 39.584 1.00 15.40 ? 180 ILE A CG1 1 -ATOM 975 C CG2 . ILE A 1 129 ? 60.841 40.254 37.844 1.00 13.90 ? 180 ILE A CG2 1 -ATOM 976 C CD1 . ILE A 1 129 ? 60.402 38.108 40.398 1.00 18.80 ? 180 ILE A CD1 1 -ATOM 977 N N . PRO A 1 130 ? 63.600 42.221 37.368 1.00 18.20 ? 181 PRO A N 1 -ATOM 978 C CA . PRO A 1 130 ? 63.597 43.618 36.912 1.00 18.80 ? 181 PRO A CA 1 -ATOM 979 C C . PRO A 1 130 ? 62.263 44.270 37.223 1.00 21.00 ? 181 PRO A C 1 -ATOM 980 O O . PRO A 1 130 ? 61.203 43.689 36.938 1.00 20.70 ? 181 PRO A O 1 -ATOM 981 C CB . PRO A 1 130 ? 63.816 43.520 35.398 1.00 17.10 ? 181 PRO A CB 1 -ATOM 982 C CG . PRO A 1 130 ? 64.413 42.214 35.196 1.00 17.10 ? 181 PRO A CG 1 -ATOM 983 C CD . PRO A 1 130 ? 63.887 41.295 36.264 1.00 17.20 ? 181 PRO A CD 1 -ATOM 984 N N . THR A 1 131 ? 62.318 45.524 37.672 1.00 20.00 ? 182 THR A N 1 -ATOM 985 C CA . THR A 1 131 ? 61.141 46.227 38.142 1.00 18.90 ? 182 THR A CA 1 -ATOM 986 C C . THR A 1 131 ? 60.003 46.320 37.122 1.00 19.10 ? 182 THR A C 1 -ATOM 987 O O . THR A 1 131 ? 58.846 46.116 37.469 1.00 17.50 ? 182 THR A O 1 -ATOM 988 C CB . THR A 1 131 ? 61.535 47.635 38.696 1.00 20.60 ? 182 THR A CB 1 -ATOM 989 O OG1 . THR A 1 131 ? 62.568 47.471 39.683 1.00 21.40 ? 182 THR A OG1 1 -ATOM 990 C CG2 . THR A 1 131 ? 60.344 48.311 39.343 1.00 19.20 ? 182 THR A CG2 1 -ATOM 991 N N . SER A 1 132 ? 60.325 46.475 35.848 1.00 17.20 ? 183 SER A N 1 -ATOM 992 C CA . SER A 1 132 ? 59.282 46.583 34.833 1.00 19.90 ? 183 SER A CA 1 -ATOM 993 C C . SER A 1 132 ? 58.585 45.241 34.516 1.00 19.00 ? 183 SER A C 1 -ATOM 994 O O . SER A 1 132 ? 57.571 45.205 33.851 1.00 22.30 ? 183 SER A O 1 -ATOM 995 C CB . SER A 1 132 ? 59.892 47.145 33.560 1.00 20.90 ? 183 SER A CB 1 -ATOM 996 O OG . SER A 1 132 ? 61.029 46.371 33.196 1.00 29.30 ? 183 SER A OG 1 -ATOM 997 N N . LYS A 1 133 ? 59.174 44.143 34.949 1.00 17.50 ? 184 LYS A N 1 -ATOM 998 C CA . LYS A 1 133 ? 58.642 42.811 34.718 1.00 19.50 ? 184 LYS A CA 1 -ATOM 999 C C . LYS A 1 133 ? 57.810 42.282 35.903 1.00 18.90 ? 184 LYS A C 1 -ATOM 1000 O O . LYS A 1 133 ? 57.168 41.223 35.798 1.00 17.50 ? 184 LYS A O 1 -ATOM 1001 C CB . LYS A 1 133 ? 59.814 41.847 34.491 1.00 25.20 ? 184 LYS A CB 1 -ATOM 1002 C CG . LYS A 1 133 ? 60.287 41.737 33.056 1.00 32.40 ? 184 LYS A CG 1 -ATOM 1003 C CD . LYS A 1 133 ? 61.201 42.855 32.666 1.00 37.80 ? 184 LYS A CD 1 -ATOM 1004 C CE . LYS A 1 133 ? 61.397 42.864 31.141 1.00 43.90 ? 184 LYS A CE 1 -ATOM 1005 N NZ . LYS A 1 133 ? 61.302 44.251 30.548 1.00 48.80 ? 184 LYS A NZ 1 -ATOM 1006 N N . GLN A 1 134 ? 57.929 42.931 37.062 1.00 15.40 ? 185 GLN A N 1 -ATOM 1007 C CA . GLN A 1 134 ? 57.374 42.385 38.303 1.00 14.80 ? 185 GLN A CA 1 -ATOM 1008 C C . GLN A 1 134 ? 55.864 42.200 38.293 1.00 15.90 ? 185 GLN A C 1 -ATOM 1009 O O . GLN A 1 134 ? 55.361 41.186 38.748 1.00 14.60 ? 185 GLN A O 1 -ATOM 1010 C CB . GLN A 1 134 ? 57.766 43.272 39.472 1.00 10.80 ? 185 GLN A CB 1 -ATOM 1011 C CG . GLN A 1 134 ? 59.235 43.115 39.835 1.00 11.90 ? 185 GLN A CG 1 -ATOM 1012 C CD . GLN A 1 134 ? 59.679 44.085 40.938 1.00 12.50 ? 185 GLN A CD 1 -ATOM 1013 O OE1 . GLN A 1 134 ? 58.879 44.827 41.489 1.00 12.90 ? 185 GLN A OE1 1 -ATOM 1014 N NE2 . GLN A 1 134 ? 60.951 44.054 41.267 1.00 13.80 ? 185 GLN A NE2 1 -ATOM 1015 N N . GLY A 1 135 ? 55.148 43.220 37.838 1.00 15.20 ? 186 GLY A N 1 -ATOM 1016 C CA . GLY A 1 135 ? 53.688 43.179 37.846 1.00 16.80 ? 186 GLY A CA 1 -ATOM 1017 C C . GLY A 1 135 ? 53.052 42.040 37.070 1.00 14.50 ? 186 GLY A C 1 -ATOM 1018 O O . GLY A 1 135 ? 52.157 41.376 37.567 1.00 14.60 ? 186 GLY A O 1 -ATOM 1019 N N . GLU A 1 136 ? 53.543 41.765 35.871 1.00 14.00 ? 187 GLU A N 1 -ATOM 1020 C CA . GLU A 1 136 ? 52.969 40.675 35.100 1.00 14.50 ? 187 GLU A CA 1 -ATOM 1021 C C . GLU A 1 136 ? 53.348 39.342 35.702 1.00 13.20 ? 187 GLU A C 1 -ATOM 1022 O O . GLU A 1 136 ? 52.592 38.374 35.627 1.00 12.70 ? 187 GLU A O 1 -ATOM 1023 C CB . GLU A 1 136 ? 53.432 40.762 33.650 1.00 16.50 ? 187 GLU A CB 1 -ATOM 1024 C CG . GLU A 1 136 ? 52.740 41.877 32.928 1.00 19.10 ? 187 GLU A CG 1 -ATOM 1025 C CD . GLU A 1 136 ? 52.785 41.723 31.417 1.00 25.80 ? 187 GLU A CD 1 -ATOM 1026 O OE1 . GLU A 1 136 ? 52.963 40.586 30.880 1.00 22.40 ? 187 GLU A OE1 1 -ATOM 1027 O OE2 . GLU A 1 136 ? 52.576 42.762 30.764 1.00 27.70 ? 187 GLU A OE2 1 -ATOM 1028 N N . LEU A 1 137 ? 54.545 39.267 36.270 1.00 12.70 ? 188 LEU A N 1 -ATOM 1029 C CA . LEU A 1 137 ? 54.970 38.009 36.856 1.00 13.60 ? 188 LEU A CA 1 -ATOM 1030 C C . LEU A 1 137 ? 54.163 37.716 38.114 1.00 12.10 ? 188 LEU A C 1 -ATOM 1031 O O . LEU A 1 137 ? 53.775 36.590 38.344 1.00 12.50 ? 188 LEU A O 1 -ATOM 1032 C CB . LEU A 1 137 ? 56.468 38.039 37.160 1.00 18.80 ? 188 LEU A CB 1 -ATOM 1033 C CG . LEU A 1 137 ? 57.134 36.659 37.175 1.00 22.90 ? 188 LEU A CG 1 -ATOM 1034 C CD1 . LEU A 1 137 ? 58.565 36.775 36.671 1.00 23.50 ? 188 LEU A CD1 1 -ATOM 1035 C CD2 . LEU A 1 137 ? 57.105 36.113 38.606 1.00 22.70 ? 188 LEU A CD2 1 -ATOM 1036 N N . LEU A 1 138 ? 53.881 38.741 38.906 1.00 11.30 ? 189 LEU A N 1 -ATOM 1037 C CA . LEU A 1 138 ? 53.074 38.569 40.100 1.00 12.60 ? 189 LEU A CA 1 -ATOM 1038 C C . LEU A 1 138 ? 51.650 38.151 39.694 1.00 11.60 ? 189 LEU A C 1 -ATOM 1039 O O . LEU A 1 138 ? 51.078 37.238 40.280 1.00 11.40 ? 189 LEU A O 1 -ATOM 1040 C CB . LEU A 1 138 ? 53.037 39.875 40.893 1.00 11.90 ? 189 LEU A CB 1 -ATOM 1041 C CG . LEU A 1 138 ? 52.290 39.771 42.221 1.00 17.30 ? 189 LEU A CG 1 -ATOM 1042 C CD1 . LEU A 1 138 ? 52.981 38.733 43.120 1.00 15.10 ? 189 LEU A CD1 1 -ATOM 1043 C CD2 . LEU A 1 138 ? 52.276 41.139 42.883 1.00 18.00 ? 189 LEU A CD2 1 -ATOM 1044 N N . ALA A 1 139 ? 51.107 38.801 38.668 1.00 10.80 ? 190 ALA A N 1 -ATOM 1045 C CA . ALA A 1 139 ? 49.783 38.469 38.145 1.00 13.00 ? 190 ALA A CA 1 -ATOM 1046 C C . ALA A 1 139 ? 49.747 37.031 37.599 1.00 12.10 ? 190 ALA A C 1 -ATOM 1047 O O . ALA A 1 139 ? 48.792 36.291 37.847 1.00 11.50 ? 190 ALA A O 1 -ATOM 1048 C CB . ALA A 1 139 ? 49.378 39.475 37.052 1.00 10.00 ? 190 ALA A CB 1 -ATOM 1049 N N . LYS A 1 140 ? 50.831 36.601 36.948 1.00 12.20 ? 191 LYS A N 1 -ATOM 1050 C CA . LYS A 1 140 ? 50.906 35.228 36.471 1.00 12.00 ? 191 LYS A CA 1 -ATOM 1051 C C . LYS A 1 140 ? 50.938 34.186 37.622 1.00 14.00 ? 191 LYS A C 1 -ATOM 1052 O O . LYS A 1 140 ? 50.298 33.143 37.524 1.00 15.10 ? 191 LYS A O 1 -ATOM 1053 C CB . LYS A 1 140 ? 52.116 35.058 35.562 1.00 11.10 ? 191 LYS A CB 1 -ATOM 1054 C CG . LYS A 1 140 ? 52.094 33.743 34.827 1.00 18.20 ? 191 LYS A CG 1 -ATOM 1055 C CD . LYS A 1 140 ? 53.359 33.543 33.988 1.00 22.00 ? 191 LYS A CD 1 -ATOM 1056 C CE . LYS A 1 140 ? 53.344 34.369 32.724 1.00 23.70 ? 191 LYS A CE 1 -ATOM 1057 N NZ . LYS A 1 140 ? 54.623 34.192 31.957 1.00 27.70 ? 191 LYS A NZ 1 -ATOM 1058 N N . ALA A 1 141 ? 51.670 34.458 38.706 1.00 12.20 ? 192 ALA A N 1 -ATOM 1059 C CA . ALA A 1 141 ? 51.711 33.549 39.874 1.00 13.40 ? 192 ALA A CA 1 -ATOM 1060 C C . ALA A 1 141 ? 50.331 33.437 40.527 1.00 13.90 ? 192 ALA A C 1 -ATOM 1061 O O . ALA A 1 141 ? 49.922 32.364 40.942 1.00 13.90 ? 192 ALA A O 1 -ATOM 1062 C CB . ALA A 1 141 ? 52.728 34.044 40.918 1.00 11.20 ? 192 ALA A CB 1 -ATOM 1063 N N . MET A 1 142 ? 49.626 34.565 40.617 1.00 13.60 ? 193 MET A N 1 -ATOM 1064 C CA . MET A 1 142 ? 48.278 34.606 41.199 1.00 13.90 ? 193 MET A CA 1 -ATOM 1065 C C . MET A 1 142 ? 47.310 33.793 40.352 1.00 12.00 ? 193 MET A C 1 -ATOM 1066 O O . MET A 1 142 ? 46.496 33.044 40.869 1.00 14.30 ? 193 MET A O 1 -ATOM 1067 C CB . MET A 1 142 ? 47.791 36.065 41.311 1.00 12.90 ? 193 MET A CB 1 -ATOM 1068 C CG . MET A 1 142 ? 46.440 36.167 41.964 1.00 13.20 ? 193 MET A CG 1 -ATOM 1069 S SD . MET A 1 142 ? 46.038 37.875 42.203 1.00 14.90 ? 193 MET A SD 1 -ATOM 1070 C CE . MET A 1 142 ? 44.241 37.756 42.065 1.00 17.10 ? 193 MET A CE 1 -ATOM 1071 N N . TYR A 1 143 ? 47.375 33.990 39.044 1.00 14.20 ? 194 TYR A N 1 -ATOM 1072 C CA . TYR A 1 143 ? 46.583 33.199 38.113 1.00 14.50 ? 194 TYR A CA 1 -ATOM 1073 C C . TYR A 1 143 ? 46.882 31.701 38.303 1.00 17.10 ? 194 TYR A C 1 -ATOM 1074 O O . TYR A 1 143 ? 45.967 30.889 38.388 1.00 17.10 ? 194 TYR A O 1 -ATOM 1075 C CB . TYR A 1 143 ? 46.906 33.643 36.682 1.00 14.70 ? 194 TYR A CB 1 -ATOM 1076 C CG . TYR A 1 143 ? 46.504 32.659 35.623 1.00 16.20 ? 194 TYR A CG 1 -ATOM 1077 C CD1 . TYR A 1 143 ? 45.169 32.484 35.277 1.00 18.30 ? 194 TYR A CD1 1 -ATOM 1078 C CD2 . TYR A 1 143 ? 47.449 31.843 35.031 1.00 18.70 ? 194 TYR A CD2 1 -ATOM 1079 C CE1 . TYR A 1 143 ? 44.793 31.510 34.357 1.00 20.50 ? 194 TYR A CE1 1 -ATOM 1080 C CE2 . TYR A 1 143 ? 47.090 30.858 34.121 1.00 21.40 ? 194 TYR A CE2 1 -ATOM 1081 C CZ . TYR A 1 143 ? 45.771 30.704 33.779 1.00 23.90 ? 194 TYR A CZ 1 -ATOM 1082 O OH . TYR A 1 143 ? 45.455 29.771 32.812 1.00 28.90 ? 194 TYR A OH 1 -ATOM 1083 N N . ALA A 1 144 ? 48.159 31.342 38.409 1.00 16.40 ? 195 ALA A N 1 -ATOM 1084 C CA . ALA A 1 144 ? 48.539 29.931 38.523 1.00 18.50 ? 195 ALA A CA 1 -ATOM 1085 C C . ALA A 1 144 ? 48.012 29.290 39.797 1.00 19.50 ? 195 ALA A C 1 -ATOM 1086 O O . ALA A 1 144 ? 47.546 28.160 39.781 1.00 20.20 ? 195 ALA A O 1 -ATOM 1087 C CB . ALA A 1 144 ? 50.053 29.786 38.456 1.00 18.20 ? 195 ALA A CB 1 -ATOM 1088 N N . LEU A 1 145 ? 48.062 30.036 40.890 1.00 20.20 ? 196 LEU A N 1 -ATOM 1089 C CA . LEU A 1 145 ? 47.597 29.547 42.181 1.00 23.50 ? 196 LEU A CA 1 -ATOM 1090 C C . LEU A 1 145 ? 46.075 29.416 42.286 1.00 24.70 ? 196 LEU A C 1 -ATOM 1091 O O . LEU A 1 145 ? 45.586 28.747 43.189 1.00 26.60 ? 196 LEU A O 1 -ATOM 1092 C CB . LEU A 1 145 ? 48.116 30.455 43.313 1.00 24.10 ? 196 LEU A CB 1 -ATOM 1093 C CG . LEU A 1 145 ? 49.594 30.360 43.741 1.00 26.10 ? 196 LEU A CG 1 -ATOM 1094 C CD1 . LEU A 1 145 ? 49.880 31.345 44.851 1.00 29.40 ? 196 LEU A CD1 1 -ATOM 1095 C CD2 . LEU A 1 145 ? 49.887 28.976 44.228 1.00 30.30 ? 196 LEU A CD2 1 -ATOM 1096 N N . ASN A 1 146 ? 45.337 30.153 41.461 1.00 26.90 ? 197 ASN A N 1 -ATOM 1097 C CA . ASN A 1 146 ? 43.868 30.136 41.487 1.00 32.00 ? 197 ASN A CA 1 -ATOM 1098 C C . ASN A 1 146 ? 43.208 29.330 40.348 1.00 37.20 ? 197 ASN A C 1 -ATOM 1099 O O . ASN A 1 146 ? 42.154 28.742 40.535 1.00 36.30 ? 197 ASN A O 1 -ATOM 1100 C CB . ASN A 1 146 ? 43.308 31.567 41.409 1.00 29.90 ? 197 ASN A CB 1 -ATOM 1101 C CG . ASN A 1 146 ? 43.497 32.370 42.700 1.00 29.70 ? 197 ASN A CG 1 -ATOM 1102 O OD1 . ASN A 1 146 ? 43.336 31.863 43.818 1.00 29.00 ? 197 ASN A OD1 1 -ATOM 1103 N ND2 . ASN A 1 146 ? 43.805 33.647 42.537 1.00 29.30 ? 197 ASN A ND2 1 -ATOM 1104 N N . HIS A 1 147 ? 43.688 29.529 39.127 1.00 45.40 ? 198 HIS A N 1 -ATOM 1105 C CA . HIS A 1 147 ? 43.039 28.970 37.951 1.00 53.10 ? 198 HIS A CA 1 -ATOM 1106 C C . HIS A 1 147 ? 43.855 27.876 37.351 1.00 58.90 ? 198 HIS A C 1 -ATOM 1107 O O . HIS A 1 147 ? 45.082 27.902 37.396 1.00 59.30 ? 198 HIS A O 1 -ATOM 1108 C CB . HIS A 1 147 ? 42.839 30.022 36.882 1.00 52.00 ? 198 HIS A CB 1 -ATOM 1109 C CG . HIS A 1 147 ? 42.160 31.248 37.375 1.00 52.90 ? 198 HIS A CG 1 -ATOM 1110 N ND1 . HIS A 1 147 ? 40.815 31.297 37.637 1.00 53.60 ? 198 HIS A ND1 1 -ATOM 1111 C CD2 . HIS A 1 147 ? 42.672 32.476 37.675 1.00 54.00 ? 198 HIS A CD2 1 -ATOM 1112 C CE1 . HIS A 1 147 ? 40.564 32.544 38.085 1.00 55.30 ? 198 HIS A CE1 1 -ATOM 1113 N NE2 . HIS A 1 147 ? 41.679 33.246 38.106 1.00 53.70 ? 198 HIS A NE2 1 -ATOM 1114 N N . PHE A 1 148 ? 43.158 27.018 36.621 1.00 66.70 ? 199 PHE A N 1 -ATOM 1115 C CA . PHE A 1 148 ? 43.764 25.840 36.020 1.00 73.70 ? 199 PHE A CA 1 -ATOM 1116 C C . PHE A 1 148 ? 43.060 25.471 34.711 1.00 75.20 ? 199 PHE A C 1 -ATOM 1117 O O . PHE A 1 148 ? 42.460 26.330 34.049 1.00 76.60 ? 199 PHE A O 1 -ATOM 1118 C CB . PHE A 1 148 ? 43.710 24.677 37.024 1.00 77.30 ? 199 PHE A CB 1 -ATOM 1119 C CG . PHE A 1 148 ? 44.267 25.032 38.383 1.00 82.00 ? 199 PHE A CG 1 -ATOM 1120 C CD1 . PHE A 1 148 ? 45.644 25.053 38.599 1.00 83.10 ? 199 PHE A CD1 1 -ATOM 1121 C CD2 . PHE A 1 148 ? 43.423 25.483 39.401 1.00 83.50 ? 199 PHE A CD2 1 -ATOM 1122 C CE1 . PHE A 1 148 ? 46.173 25.524 39.798 1.00 84.30 ? 199 PHE A CE1 1 -ATOM 1123 C CE2 . PHE A 1 148 ? 43.945 25.956 40.602 1.00 84.90 ? 199 PHE A CE2 1 -ATOM 1124 C CZ . PHE A 1 148 ? 45.323 25.978 40.799 1.00 84.60 ? 199 PHE A CZ 1 -HETATM 1125 C C1 . Y3 B 2 . ? 37.263 26.480 58.855 1.00 42.60 ? 1 Y3 A C1 1 -HETATM 1126 C C2 . Y3 B 2 . ? 36.768 25.247 58.501 1.00 44.70 ? 1 Y3 A C2 1 -HETATM 1127 C C3 . Y3 B 2 . ? 37.626 24.203 58.239 1.00 51.60 ? 1 Y3 A C3 1 -HETATM 1128 C C4 . Y3 B 2 . ? 39.005 24.394 58.304 1.00 46.20 ? 1 Y3 A C4 1 -HETATM 1129 C C5 . Y3 B 2 . ? 39.514 25.639 58.656 1.00 42.50 ? 1 Y3 A C5 1 -HETATM 1130 C C6 . Y3 B 2 . ? 38.641 26.689 58.932 1.00 41.10 ? 1 Y3 A C6 1 -HETATM 1131 C C7 . Y3 B 2 . ? 39.138 27.939 59.279 1.00 38.00 ? 1 Y3 A C7 1 -HETATM 1132 C C8 . Y3 B 2 . ? 40.516 28.140 59.365 1.00 36.90 ? 1 Y3 A C8 1 -HETATM 1133 C C9 . Y3 B 2 . ? 41.385 27.094 59.088 1.00 37.90 ? 1 Y3 A C9 1 -HETATM 1134 C C10 . Y3 B 2 . ? 40.886 25.845 58.736 1.00 38.20 ? 1 Y3 A C10 1 -HETATM 1135 S S11 . Y3 B 2 . ? 36.917 22.602 57.816 1.00 56.80 ? 1 Y3 A S11 1 -HETATM 1136 O O12 . Y3 B 2 . ? 35.693 22.437 58.548 1.00 58.20 ? 1 Y3 A O12 1 -HETATM 1137 O O13 . Y3 B 2 . ? 37.823 21.551 58.176 1.00 59.50 ? 1 Y3 A O13 1 -HETATM 1138 O O14 . Y3 B 2 . ? 36.645 22.560 56.411 1.00 56.00 ? 1 Y3 A O14 1 -HETATM 1139 N N15 . Y3 B 2 . ? 38.278 28.927 59.537 1.00 33.80 ? 1 Y3 A N15 1 -HETATM 1140 C C16 . Y3 B 2 . ? 38.586 30.219 59.546 1.00 33.00 ? 1 Y3 A C16 1 -HETATM 1141 O O17 . Y3 B 2 . ? 39.719 30.652 59.321 1.00 30.30 ? 1 Y3 A O17 1 -HETATM 1142 C C18 . Y3 B 2 . ? 37.430 31.163 59.866 1.00 30.50 ? 1 Y3 A C18 1 -HETATM 1143 S S19 . Y3 B 2 . ? 43.174 27.345 59.180 1.00 38.00 ? 1 Y3 A S19 1 -HETATM 1144 O O20 . Y3 B 2 . ? 43.812 26.213 58.576 1.00 35.60 ? 1 Y3 A O20 1 -HETATM 1145 O O21 . Y3 B 2 . ? 43.568 27.465 60.548 1.00 40.10 ? 1 Y3 A O21 1 -HETATM 1146 O O22 . Y3 B 2 . ? 43.552 28.542 58.491 1.00 37.30 ? 1 Y3 A O22 1 -HETATM 1147 O O23 . Y3 B 2 . ? 36.383 27.496 59.125 1.00 41.20 ? 1 Y3 A O23 1 -HETATM 1148 O O . HOH C 3 . ? 52.075 38.017 31.101 1.00 21.50 ? 210 HOH A O 1 -HETATM 1149 O O . HOH C 3 . ? 55.091 43.996 34.450 1.00 19.90 ? 211 HOH A O 1 -HETATM 1150 O O . HOH C 3 . ? 50.906 37.752 33.567 1.00 14.00 ? 212 HOH A O 1 -HETATM 1151 O O . HOH C 3 . ? 37.000 48.140 46.615 1.00 21.40 ? 213 HOH A O 1 -HETATM 1152 O O . HOH C 3 . ? 61.872 27.335 36.553 1.00 25.80 ? 214 HOH A O 1 -HETATM 1153 O O . HOH C 3 . ? 63.940 43.975 50.318 1.00 20.80 ? 215 HOH A O 1 -HETATM 1154 O O . HOH C 3 . ? 58.964 46.929 42.880 1.00 20.20 ? 216 HOH A O 1 -HETATM 1155 O O . HOH C 3 . ? 63.709 49.792 40.624 1.00 22.50 ? 217 HOH A O 1 -HETATM 1156 O O . HOH C 3 . ? 52.302 44.903 41.160 1.00 21.60 ? 218 HOH A O 1 -HETATM 1157 O O . HOH C 3 . ? 58.030 37.902 55.868 1.00 27.90 ? 219 HOH A O 1 -HETATM 1158 O O . HOH C 3 . ? 59.012 31.715 33.087 1.00 45.20 ? 220 HOH A O 1 -HETATM 1159 O O . HOH C 3 . ? 60.737 33.294 45.812 1.00 27.30 ? 221 HOH A O 1 -HETATM 1160 O O . HOH C 3 . ? 64.927 47.060 37.508 1.00 37.10 ? 222 HOH A O 1 -HETATM 1161 O O . HOH C 3 . ? 57.066 39.702 33.353 1.00 25.10 ? 223 HOH A O 1 -HETATM 1162 O O . HOH C 3 . ? 50.409 44.926 43.233 1.00 21.30 ? 224 HOH A O 1 -HETATM 1163 O O . HOH C 3 . ? 43.207 54.112 52.774 1.00 25.00 ? 225 HOH A O 1 -HETATM 1164 O O . HOH C 3 . ? 36.343 58.658 59.991 1.00 43.80 ? 226 HOH A O 1 -HETATM 1165 O O . HOH C 3 . ? 40.938 55.108 58.079 1.00 40.10 ? 227 HOH A O 1 -HETATM 1166 O O . HOH C 3 . ? 56.217 45.822 37.034 1.00 31.90 ? 228 HOH A O 1 -HETATM 1167 O O . HOH C 3 . ? 49.884 54.380 57.221 1.00 36.00 ? 229 HOH A O 1 -HETATM 1168 O O . HOH C 3 . ? 51.741 50.793 49.157 1.00 23.20 ? 230 HOH A O 1 -HETATM 1169 O O . HOH C 3 . ? 67.857 38.267 38.561 1.00 30.80 ? 231 HOH A O 1 -HETATM 1170 O O . HOH C 3 . ? 53.808 27.043 44.484 1.00 27.50 ? 232 HOH A O 1 -HETATM 1171 O O . HOH C 3 . ? 30.516 42.717 55.607 1.00 32.40 ? 233 HOH A O 1 -HETATM 1172 O O . HOH C 3 . ? 64.525 35.271 40.829 1.00 36.80 ? 234 HOH A O 1 -HETATM 1173 O O . HOH C 3 . ? 63.051 47.416 34.957 1.00 34.30 ? 235 HOH A O 1 -HETATM 1174 O O . HOH C 3 . ? 43.561 49.402 43.903 1.00 57.60 ? 236 HOH A O 1 -HETATM 1175 O O . HOH C 3 . ? 29.652 41.820 47.918 1.00 34.80 ? 237 HOH A O 1 -HETATM 1176 O O . HOH C 3 . ? 43.872 50.302 46.285 1.00 38.00 ? 238 HOH A O 1 -HETATM 1177 O O . HOH C 3 . ? 34.699 29.995 55.586 1.00 34.10 ? 239 HOH A O 1 -HETATM 1178 O O . HOH C 3 . ? 37.053 47.683 62.923 1.00 32.80 ? 240 HOH A O 1 -HETATM 1179 O O . HOH C 3 . ? 53.919 51.052 47.923 1.00 36.90 ? 241 HOH A O 1 -HETATM 1180 O O . HOH C 3 . ? 49.850 47.309 44.904 1.00 49.90 ? 242 HOH A O 1 -HETATM 1181 O O . HOH C 3 . ? 41.082 35.577 41.765 1.00 56.70 ? 243 HOH A O 1 -HETATM 1182 O O . HOH C 3 . ? 56.433 46.307 40.399 1.00 30.80 ? 244 HOH A O 1 -HETATM 1183 O O . HOH C 3 . ? 68.876 40.794 44.986 1.00 46.10 ? 245 HOH A O 1 -HETATM 1184 O O . HOH C 3 . ? 46.137 27.725 50.149 1.00 55.60 ? 246 HOH A O 1 -HETATM 1185 O O . HOH C 3 . ? 47.187 47.472 46.029 1.00 55.90 ? 247 HOH A O 1 -HETATM 1186 O O . HOH C 3 . ? 48.294 49.852 45.983 1.00 43.60 ? 248 HOH A O 1 -HETATM 1187 O O . HOH C 3 . ? 34.914 46.531 62.062 1.00 38.10 ? 249 HOH A O 1 -HETATM 1188 O O . HOH C 3 . ? 48.441 42.405 42.168 1.00 35.40 ? 250 HOH A O 1 -HETATM 1189 O O . HOH C 3 . ? 57.703 48.697 41.023 1.00 58.70 ? 251 HOH A O 1 -HETATM 1190 O O . HOH C 3 . ? 59.919 36.221 54.196 1.00 51.30 ? 252 HOH A O 1 -HETATM 1191 O O . HOH C 3 . ? 39.472 27.470 51.602 1.00 53.90 ? 253 HOH A O 1 -HETATM 1192 O O . HOH C 3 . ? 60.180 50.521 48.979 1.00 70.60 ? 254 HOH A O 1 -HETATM 1193 O O . HOH C 3 . ? 36.652 53.256 64.318 1.00 36.00 ? 255 HOH A O 1 -HETATM 1194 O O . HOH C 3 . ? 35.579 44.169 64.348 1.00 39.70 ? 256 HOH A O 1 -HETATM 1195 O O . HOH C 3 . ? 39.807 46.445 63.927 1.00 44.90 ? 257 HOH A O 1 -HETATM 1196 O O . HOH C 3 . ? 57.165 34.789 30.700 1.00 47.10 ? 258 HOH A O 1 -HETATM 1197 O O . HOH C 3 . ? 46.370 54.976 63.236 1.00 32.40 ? 259 HOH A O 1 -HETATM 1198 O O . HOH C 3 . ? 38.159 34.496 64.233 1.00 42.20 ? 260 HOH A O 1 -HETATM 1199 O O . HOH C 3 . ? 22.836 27.081 51.052 1.00 67.90 ? 261 HOH A O 1 -HETATM 1200 O O . HOH C 3 . ? 56.137 37.435 32.249 1.00 60.20 ? 262 HOH A O 1 -HETATM 1201 O O . HOH C 3 . ? 51.640 52.407 60.327 1.00 43.60 ? 263 HOH A O 1 -HETATM 1202 O O . HOH C 3 . ? 46.270 41.885 40.903 1.00 37.50 ? 264 HOH A O 1 -HETATM 1203 O O . HOH C 3 . ? 34.422 28.915 58.149 1.00 54.50 ? 265 HOH A O 1 -HETATM 1204 O O . HOH C 3 . ? 58.166 48.723 57.072 1.00 47.50 ? 266 HOH A O 1 -HETATM 1205 O O . HOH C 3 . ? 46.539 33.769 64.518 1.00 68.10 ? 267 HOH A O 1 -HETATM 1206 O O . HOH C 3 . ? 49.563 50.686 48.041 1.00 56.80 ? 268 HOH A O 1 -HETATM 1207 O O . HOH C 3 . ? 63.353 40.498 29.465 1.00 74.90 ? 269 HOH A O 1 -HETATM 1208 O O . HOH C 3 . ? 29.139 35.681 60.481 1.00 61.00 ? 270 HOH A O 1 -HETATM 1209 O O . HOH C 3 . ? 44.577 34.461 62.980 1.00 66.00 ? 271 HOH A O 1 -HETATM 1210 O O . HOH C 3 . ? 72.708 37.847 47.502 1.00 65.50 ? 272 HOH A O 1 -HETATM 1211 O O . HOH C 3 . ? 51.696 44.872 60.405 1.00 45.40 ? 273 HOH A O 1 -HETATM 1212 O O . HOH C 3 . ? 31.450 38.198 50.122 1.00 56.50 ? 274 HOH A O 1 -HETATM 1213 O O . HOH C 3 . ? 34.357 38.773 49.768 1.00 71.90 ? 275 HOH A O 1 -HETATM 1214 O O . HOH C 3 . ? 43.782 28.231 45.486 1.00 52.50 ? 276 HOH A O 1 -HETATM 1215 O O . HOH C 3 . ? 64.383 45.489 32.087 1.00 61.80 ? 277 HOH A O 1 -HETATM 1216 O O . HOH C 3 . ? 47.431 30.041 70.405 1.00 76.50 ? 278 HOH A O 1 -HETATM 1217 O O . HOH C 3 . ? 37.752 58.799 52.427 1.00 78.30 ? 279 HOH A O 1 -HETATM 1218 O O . HOH C 3 . ? 40.693 29.627 44.185 1.00 62.80 ? 280 HOH A O 1 -HETATM 1219 O O . HOH C 3 . ? 42.939 55.605 56.100 1.00 43.30 ? 281 HOH A O 1 -HETATM 1220 O O . HOH C 3 . ? 46.294 47.146 43.539 1.00 62.10 ? 282 HOH A O 1 -HETATM 1221 O O . HOH C 3 . ? 29.575 39.805 52.725 1.00 61.10 ? 283 HOH A O 1 -HETATM 1222 O O . HOH C 3 . ? 52.539 25.119 54.351 1.00 62.60 ? 284 HOH A O 1 -HETATM 1223 O O . HOH C 3 . ? 53.619 33.478 56.904 1.00 78.30 ? 285 HOH A O 1 -HETATM 1224 O O . HOH C 3 . ? 31.748 37.443 45.501 1.00 88.10 ? 286 HOH A O 1 -HETATM 1225 O O . HOH C 3 . ? 46.774 53.825 65.996 1.00 35.60 ? 287 HOH A O 1 -HETATM 1226 O O . HOH C 3 . ? 64.948 43.569 30.472 1.00 71.20 ? 288 HOH A O 1 -HETATM 1227 O O . HOH C 3 . ? 67.345 36.355 44.778 1.00 99.30 ? 289 HOH A O 1 -HETATM 1228 O O . HOH C 3 . ? 32.142 49.847 64.229 1.00 62.50 ? 290 HOH A O 1 -HETATM 1229 O O . HOH C 3 . ? 35.909 38.518 40.201 1.00 52.60 ? 291 HOH A O 1 -HETATM 1230 O O . HOH C 3 . ? 52.246 38.836 59.983 1.00 18.40 ? 292 HOH A O 1 -HETATM 1231 O O . HOH C 3 . ? 48.179 38.500 59.478 1.00 22.10 ? 293 HOH A O 1 -HETATM 1232 O O . HOH C 3 . ? 66.771 41.913 46.471 1.00 34.80 ? 294 HOH A O 1 -HETATM 1233 O O . HOH C 3 . ? 56.608 47.298 32.440 1.00 59.50 ? 295 HOH A O 1 -HETATM 1234 O O . HOH C 3 . ? 55.974 43.207 31.616 1.00 35.70 ? 296 HOH A O 1 -HETATM 1235 O O . HOH C 3 . ? 63.458 35.059 47.606 1.00 42.60 ? 297 HOH A O 1 -HETATM 1236 O O . HOH C 3 . ? 56.507 31.186 32.294 1.00 58.10 ? 298 HOH A O 1 -HETATM 1237 O O . HOH C 3 . ? 36.060 23.125 61.057 1.00 37.60 ? 299 HOH A O 1 -HETATM 1238 O O . HOH C 3 . ? 56.083 32.965 28.958 1.00 38.00 ? 300 HOH A O 1 -HETATM 1239 O O . HOH C 3 . ? 67.508 42.445 37.975 1.00 57.40 ? 301 HOH A O 1 -HETATM 1240 O O . HOH C 3 . ? 50.439 42.549 39.839 1.00 38.80 ? 302 HOH A O 1 -HETATM 1241 O O . HOH C 3 . ? 29.051 34.680 54.196 1.00 63.10 ? 303 HOH A O 1 -HETATM 1242 O O . HOH C 3 . ? 61.301 34.475 28.719 1.00 41.10 ? 304 HOH A O 1 -HETATM 1243 O O . HOH C 3 . ? 52.327 36.298 59.778 1.00 54.10 ? 305 HOH A O 1 -HETATM 1244 O O . HOH C 3 . ? 58.960 28.954 49.629 1.00 62.80 ? 306 HOH A O 1 -HETATM 1245 O O . HOH C 3 . ? 41.141 56.222 54.206 1.00 63.20 ? 307 HOH A O 1 -HETATM 1246 O O . HOH C 3 . ? 53.447 36.019 30.176 1.00 49.40 ? 308 HOH A O 1 -HETATM 1247 O O . HOH C 3 . ? 33.482 33.355 48.733 1.00 47.60 ? 309 HOH A O 1 -HETATM 1248 O O . HOH C 3 . ? 58.132 25.641 44.289 1.00 72.20 ? 310 HOH A O 1 -HETATM 1249 O O . HOH C 3 . ? 45.476 52.390 46.016 1.00 56.10 ? 311 HOH A O 1 -HETATM 1250 O O . HOH C 3 . ? 56.252 25.731 42.195 1.00 63.30 ? 312 HOH A O 1 -HETATM 1251 O O . HOH C 3 . ? 42.328 36.990 69.655 1.00 80.00 ? 313 HOH A O 1 -HETATM 1252 O O . HOH C 3 . ? 29.410 36.431 51.854 1.00 57.60 ? 314 HOH A O 1 -HETATM 1253 O O . HOH C 3 . ? 52.637 33.467 29.682 1.00 65.20 ? 315 HOH A O 1 -HETATM 1254 O O . HOH C 3 . ? 53.663 45.133 64.569 1.00 64.90 ? 316 HOH A O 1 -HETATM 1255 O O . HOH C 3 . ? 70.899 35.129 35.802 1.00 92.00 ? 317 HOH A O 1 -HETATM 1256 O O . HOH C 3 . ? 66.974 39.161 45.395 1.00 36.90 ? 318 HOH A O 1 -HETATM 1257 O O . HOH C 3 . ? 64.881 29.144 31.152 1.00 64.30 ? 319 HOH A O 1 -HETATM 1258 O O . HOH C 3 . ? 51.612 41.748 60.532 1.00 66.40 ? 320 HOH A O 1 -HETATM 1259 O O . HOH C 3 . ? 57.500 44.637 29.882 1.00 67.90 ? 321 HOH A O 1 -HETATM 1260 O O . HOH C 3 . ? 47.043 24.665 55.021 1.00 78.60 ? 322 HOH A O 1 -HETATM 1261 O O . HOH C 3 . ? 36.385 56.325 57.578 1.00 38.80 ? 323 HOH A O 1 -HETATM 1262 O O . HOH C 3 . ? 29.816 48.176 52.622 1.00 37.90 ? 324 HOH A O 1 -HETATM 1263 O O . HOH C 3 . ? 52.784 49.719 45.899 1.00 53.90 ? 325 HOH A O 1 -HETATM 1264 O O . HOH C 3 . ? 30.179 41.915 58.737 1.00 50.80 ? 326 HOH A O 1 -HETATM 1265 O O . HOH C 3 . ? 31.168 51.487 52.043 1.00 64.70 ? 327 HOH A O 1 -HETATM 1266 O O . HOH C 3 . ? 62.726 31.866 46.880 1.00 80.10 ? 328 HOH A O 1 -HETATM 1267 O O . HOH C 3 . ? 31.428 30.510 59.452 1.00 50.20 ? 329 HOH A O 1 -HETATM 1268 O O . HOH C 3 . ? 43.653 27.475 32.038 1.00 69.10 ? 330 HOH A O 1 -HETATM 1269 O O . HOH C 3 . ? 56.623 35.556 56.069 1.00 57.20 ? 331 HOH A O 1 -HETATM 1270 O O . HOH C 3 . ? 51.057 50.398 61.771 1.00 55.60 ? 332 HOH A O 1 -HETATM 1271 O O . HOH C 3 . ? 45.913 26.347 62.457 1.00 60.40 ? 333 HOH A O 1 -HETATM 1272 O O . HOH C 3 . ? 42.207 47.810 63.911 1.00 92.40 ? 334 HOH A O 1 -HETATM 1273 O O . HOH C 3 . ? 39.280 29.797 36.203 1.00 64.80 ? 335 HOH A O 1 -HETATM 1274 O O . HOH C 3 . ? 48.784 49.956 65.488 1.00 66.60 ? 336 HOH A O 1 -HETATM 1275 O O . HOH C 3 . ? 47.748 55.360 58.469 1.00 79.20 ? 337 HOH A O 1 -HETATM 1276 O O . HOH C 3 . ? 50.081 52.365 64.894 1.00 61.90 ? 338 HOH A O 1 -HETATM 1277 O O . HOH C 3 . ? 46.109 23.523 35.869 1.00 90.40 ? 339 HOH A O 1 -HETATM 1278 O O . HOH C 3 . ? 53.697 51.547 50.810 1.00 79.30 ? 340 HOH A O 1 -HETATM 1279 O O . HOH C 3 . ? 35.524 32.942 53.332 1.00 81.80 ? 341 HOH A O 1 -HETATM 1280 O O . HOH C 3 . ? 49.425 53.533 61.001 1.00 60.80 ? 342 HOH A O 1 -HETATM 1281 O O . HOH C 3 . ? 56.775 32.329 53.819 1.00 59.00 ? 343 HOH A O 1 -HETATM 1282 O O . HOH C 3 . ? 34.421 36.080 45.482 1.00 90.90 ? 344 HOH A O 1 -HETATM 1283 O O . HOH C 3 . ? 44.204 41.222 65.801 1.00 45.00 ? 345 HOH A O 1 -HETATM 1284 O O . HOH C 3 . ? 61.715 51.546 41.573 1.00 88.60 ? 346 HOH A O 1 -HETATM 1285 O O . HOH C 3 . ? 43.173 25.617 66.703 1.00 93.30 ? 347 HOH A O 1 -HETATM 1286 O O . HOH C 3 . ? 50.368 40.335 58.476 1.00 76.40 ? 348 HOH A O 1 -HETATM 1287 O O . HOH C 3 . ? 61.209 28.898 46.766 1.00 57.70 ? 349 HOH A O 1 -HETATM 1288 O O . HOH C 3 . ? 25.031 29.602 53.361 1.00 69.80 ? 350 HOH A O 1 -HETATM 1289 O O . HOH C 3 . ? 61.243 51.648 51.068 1.00 74.70 ? 351 HOH A O 1 -HETATM 1290 O O . HOH C 3 . ? 60.956 47.691 50.997 1.00 75.80 ? 352 HOH A O 1 -HETATM 1291 O O . HOH C 3 . ? 71.612 32.434 35.623 1.00 99.60 ? 353 HOH A O 1 -HETATM 1292 O O . HOH C 3 . ? 49.831 35.023 61.016 1.00 64.40 ? 354 HOH A O 1 -HETATM 1293 O O . HOH C 3 . ? 59.705 38.460 32.631 1.00 55.70 ? 355 HOH A O 1 -HETATM 1294 O O . HOH C 3 . ? 52.113 53.442 52.517 1.00 71.20 ? 356 HOH A O 1 -HETATM 1295 O O . HOH C 3 . ? 62.871 36.958 30.116 1.00 61.20 ? 357 HOH A O 1 -HETATM 1296 O O . HOH C 3 . ? 40.802 27.146 44.850 1.00 54.50 ? 358 HOH A O 1 -HETATM 1297 O O . HOH C 3 . ? 40.250 26.971 36.422 1.00 65.20 ? 359 HOH A O 1 -HETATM 1298 O O . HOH C 3 . ? 69.356 38.150 45.636 1.00 86.70 ? 360 HOH A O 1 -HETATM 1299 O O . HOH C 3 . ? 49.682 22.188 45.662 1.00 79.20 ? 361 HOH A O 1 -HETATM 1300 O O . HOH C 3 . ? 35.700 36.778 48.739 1.00 86.30 ? 362 HOH A O 1 -HETATM 1301 O O . HOH C 3 . ? 38.088 30.062 43.970 1.00 78.20 ? 363 HOH A O 1 -HETATM 1302 O O . HOH C 3 . ? 47.313 45.206 41.537 1.00 81.80 ? 364 HOH A O 1 -HETATM 1303 O O . HOH C 3 . ? 52.880 47.149 60.660 1.00 73.40 ? 365 HOH A O 1 -HETATM 1304 O O . HOH C 3 . ? 52.092 21.896 52.424 1.00 81.90 ? 366 HOH A O 1 -HETATM 1305 O O . HOH C 3 . ? 58.904 50.507 42.387 1.00 57.00 ? 367 HOH A O 1 -HETATM 1306 O O . HOH C 3 . ? 46.159 57.273 57.356 1.00 95.40 ? 368 HOH A O 1 -HETATM 1307 O O . HOH C 3 . ? 54.184 36.263 57.433 1.00 84.30 ? 369 HOH A O 1 -HETATM 1308 O O . HOH C 3 . ? 63.582 26.784 38.613 1.00 69.70 ? 370 HOH A O 1 -HETATM 1309 O O . HOH C 3 . ? 35.308 40.938 66.454 1.00 88.10 ? 371 HOH A O 1 -HETATM 1310 O O . HOH C 3 . ? 34.450 54.583 65.064 1.00 76.80 ? 372 HOH A O 1 -HETATM 1311 O O . HOH C 3 . ? 58.882 48.997 30.032 1.00 77.60 ? 373 HOH A O 1 -HETATM 1312 O O . HOH C 3 . ? 35.469 36.769 42.381 1.00 76.00 ? 374 HOH A O 1 -HETATM 1313 O O . HOH C 3 . ? 68.285 31.977 42.335 1.00 98.10 ? 375 HOH A O 1 -HETATM 1314 O O . HOH C 3 . ? 68.898 29.929 39.856 1.00 75.50 ? 376 HOH A O 1 -HETATM 1315 O O . HOH C 3 . ? 55.586 40.324 31.131 1.00 80.90 ? 377 HOH A O 1 -HETATM 1316 O O . HOH C 3 . ? 30.160 39.304 48.148 1.00 50.60 ? 378 HOH A O 1 -#