data_5FBF # _entry.id 5FBF # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.279 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 5FBF WWPDB D_1000215661 # loop_ _pdbx_database_related.db_name _pdbx_database_related.details _pdbx_database_related.db_id _pdbx_database_related.content_type PDB '5FB9 contains the same protein with unoccupied active site' 5FB9 unspecified PDB '5FBA contains the same protein in complex with phosphate' 5FBA unspecified PDB ;5FBB contains the same protein in complex with phosphate and adenosine 5'-monophosphate ; 5FBB unspecified PDB ;5FBC contains the same protein in complex with 2'-deoxyadenosine-5'-thio-monophosphate (5'dAMP(S)) ; 5FBC unspecified PDB ;5FBD contains the same protein in complex with phosphate and 2'-deoxycytidine ; 5FBD unspecified PDB ;5FBG CONTAINS THE D65N MUTANT OF THE SAME PROTEIN IN COMPLEX WITH PHOSPHATE, 2'-DEOXYCYTIDINE AND 2'-DEOXY-GUANOSINE ; 5FBG unspecified # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 5FBF _pdbx_database_status.recvd_initial_deposition_date 2015-12-14 _pdbx_database_status.SG_entry N _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site PDBE _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y # loop_ _audit_author.name _audit_author.pdbx_ordinal 'Koval, T.' 1 'Oestergaard, L.H.' 2 'Dohnalek, J.' 3 # _citation.abstract ? _citation.abstract_id_CAS ? _citation.book_id_ISBN ? _citation.book_publisher ? _citation.book_publisher_city ? _citation.book_title ? _citation.coordinate_linkage ? _citation.country US _citation.database_id_Medline ? _citation.details ? _citation.id primary _citation.journal_abbrev 'PLoS ONE' _citation.journal_id_ASTM ? _citation.journal_id_CSD ? _citation.journal_id_ISSN 1932-6203 _citation.journal_full ? _citation.journal_issue ? _citation.journal_volume 11 _citation.language ? _citation.page_first e0168832 _citation.page_last e0168832 _citation.title ;Structural and Catalytic Properties of S1 Nuclease from Aspergillus oryzae Responsible for Substrate Recognition, Cleavage, Non-Specificity, and Inhibition. ; _citation.year 2016 _citation.database_id_CSD ? _citation.pdbx_database_id_DOI 10.1371/journal.pone.0168832 _citation.pdbx_database_id_PubMed 28036383 _citation.unpublished_flag ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Koval, T.' 1 primary 'stergaard, L.H.' 2 primary 'Lehmbeck, J.' 3 primary 'Nrgaard, A.' 4 primary 'Lipovova, P.' 5 primary 'Duskova, J.' 6 primary 'Skalova, T.' 7 primary 'Trundova, M.' 8 primary 'Kolenko, P.' 9 primary 'Fejfarova, K.' 10 primary 'Stransky, J.' 11 primary 'Svecova, L.' 12 primary 'Hasek, J.' 13 primary 'Dohnalek, J.' 14 # _cell.angle_alpha 90.00 _cell.angle_alpha_esd ? _cell.angle_beta 90.00 _cell.angle_beta_esd ? _cell.angle_gamma 90.00 _cell.angle_gamma_esd ? _cell.entry_id 5FBF _cell.details ? _cell.formula_units_Z ? _cell.length_a 53.742 _cell.length_a_esd ? _cell.length_b 62.388 _cell.length_b_esd ? _cell.length_c 62.762 _cell.length_c_esd ? _cell.volume ? _cell.volume_esd ? _cell.Z_PDB 4 _cell.reciprocal_angle_alpha ? _cell.reciprocal_angle_beta ? _cell.reciprocal_angle_gamma ? _cell.reciprocal_angle_alpha_esd ? _cell.reciprocal_angle_beta_esd ? _cell.reciprocal_angle_gamma_esd ? _cell.reciprocal_length_a ? _cell.reciprocal_length_b ? _cell.reciprocal_length_c ? _cell.reciprocal_length_a_esd ? _cell.reciprocal_length_b_esd ? _cell.reciprocal_length_c_esd ? _cell.pdbx_unique_axis ? # _symmetry.entry_id 5FBF _symmetry.cell_setting ? _symmetry.Int_Tables_number 19 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'P 21 21 21' _symmetry.pdbx_full_space_group_name_H-M ? # 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 'Nuclease S1' 29083.660 1 3.1.30.1 ? ? 'Mature protein without signal sequence.' 2 non-polymer syn 'ZINC ION' 65.409 3 ? ? ? ? 3 non-polymer man N-ACETYL-D-GLUCOSAMINE 221.208 2 ? ? ? ? 4 non-polymer syn "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" 307.197 2 ? ? ? ? 5 non-polymer syn 'SODIUM ION' 22.990 1 ? ? ? ? 6 water nat water 18.015 485 ? ? ? ? # _entity_name_com.entity_id 1 _entity_name_com.name 'Deoxyribonuclease S1,Endonuclease S1,Single-stranded-nucleate endonuclease' # _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 ;WGNLGHETVAYIAQSFVASSTESFCQNILGDDSTSYLANVATWADTYKYTDAGEFSKPYHFIDAQDNPPQSCGVDYDRDC GSAGCSISAIQNYTNILLESPNGSEALNALKFVVHIIGDIHQPLHDENLEAGGNGIDVTYDGETTNLHHIWDTNMPEEAA GGYSLSVAKTYADLLTERIKTGTYSSKKDSWTDGIDIKDPVSTSMIWAADANTYVCSTVLDDGLAYINSTDLSGEYYDKS QPVFEELIAKAGYRLAAWLDLIASQPS ; _entity_poly.pdbx_seq_one_letter_code_can ;WGNLGHETVAYIAQSFVASSTESFCQNILGDDSTSYLANVATWADTYKYTDAGEFSKPYHFIDAQDNPPQSCGVDYDRDC GSAGCSISAIQNYTNILLESPNGSEALNALKFVVHIIGDIHQPLHDENLEAGGNGIDVTYDGETTNLHHIWDTNMPEEAA GGYSLSVAKTYADLLTERIKTGTYSSKKDSWTDGIDIKDPVSTSMIWAADANTYVCSTVLDDGLAYINSTDLSGEYYDKS QPVFEELIAKAGYRLAAWLDLIASQPS ; _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 TRP n 1 2 GLY n 1 3 ASN n 1 4 LEU n 1 5 GLY n 1 6 HIS n 1 7 GLU n 1 8 THR n 1 9 VAL n 1 10 ALA n 1 11 TYR n 1 12 ILE n 1 13 ALA n 1 14 GLN n 1 15 SER n 1 16 PHE n 1 17 VAL n 1 18 ALA n 1 19 SER n 1 20 SER n 1 21 THR n 1 22 GLU n 1 23 SER n 1 24 PHE n 1 25 CYS n 1 26 GLN n 1 27 ASN n 1 28 ILE n 1 29 LEU n 1 30 GLY n 1 31 ASP n 1 32 ASP n 1 33 SER n 1 34 THR n 1 35 SER n 1 36 TYR n 1 37 LEU n 1 38 ALA n 1 39 ASN n 1 40 VAL n 1 41 ALA n 1 42 THR n 1 43 TRP n 1 44 ALA n 1 45 ASP n 1 46 THR n 1 47 TYR n 1 48 LYS n 1 49 TYR n 1 50 THR n 1 51 ASP n 1 52 ALA n 1 53 GLY n 1 54 GLU n 1 55 PHE n 1 56 SER n 1 57 LYS n 1 58 PRO n 1 59 TYR n 1 60 HIS n 1 61 PHE n 1 62 ILE n 1 63 ASP n 1 64 ALA n 1 65 GLN n 1 66 ASP n 1 67 ASN n 1 68 PRO n 1 69 PRO n 1 70 GLN n 1 71 SER n 1 72 CYS n 1 73 GLY n 1 74 VAL n 1 75 ASP n 1 76 TYR n 1 77 ASP n 1 78 ARG n 1 79 ASP n 1 80 CYS n 1 81 GLY n 1 82 SER n 1 83 ALA n 1 84 GLY n 1 85 CYS n 1 86 SER n 1 87 ILE n 1 88 SER n 1 89 ALA n 1 90 ILE n 1 91 GLN n 1 92 ASN n 1 93 TYR n 1 94 THR n 1 95 ASN n 1 96 ILE n 1 97 LEU n 1 98 LEU n 1 99 GLU n 1 100 SER n 1 101 PRO n 1 102 ASN n 1 103 GLY n 1 104 SER n 1 105 GLU n 1 106 ALA n 1 107 LEU n 1 108 ASN n 1 109 ALA n 1 110 LEU n 1 111 LYS n 1 112 PHE n 1 113 VAL n 1 114 VAL n 1 115 HIS n 1 116 ILE n 1 117 ILE n 1 118 GLY n 1 119 ASP n 1 120 ILE n 1 121 HIS n 1 122 GLN n 1 123 PRO n 1 124 LEU n 1 125 HIS n 1 126 ASP n 1 127 GLU n 1 128 ASN n 1 129 LEU n 1 130 GLU n 1 131 ALA n 1 132 GLY n 1 133 GLY n 1 134 ASN n 1 135 GLY n 1 136 ILE n 1 137 ASP n 1 138 VAL n 1 139 THR n 1 140 TYR n 1 141 ASP n 1 142 GLY n 1 143 GLU n 1 144 THR n 1 145 THR n 1 146 ASN n 1 147 LEU n 1 148 HIS n 1 149 HIS n 1 150 ILE n 1 151 TRP n 1 152 ASP n 1 153 THR n 1 154 ASN n 1 155 MET n 1 156 PRO n 1 157 GLU n 1 158 GLU n 1 159 ALA n 1 160 ALA n 1 161 GLY n 1 162 GLY n 1 163 TYR n 1 164 SER n 1 165 LEU n 1 166 SER n 1 167 VAL n 1 168 ALA n 1 169 LYS n 1 170 THR n 1 171 TYR n 1 172 ALA n 1 173 ASP n 1 174 LEU n 1 175 LEU n 1 176 THR n 1 177 GLU n 1 178 ARG n 1 179 ILE n 1 180 LYS n 1 181 THR n 1 182 GLY n 1 183 THR n 1 184 TYR n 1 185 SER n 1 186 SER n 1 187 LYS n 1 188 LYS n 1 189 ASP n 1 190 SER n 1 191 TRP n 1 192 THR n 1 193 ASP n 1 194 GLY n 1 195 ILE n 1 196 ASP n 1 197 ILE n 1 198 LYS n 1 199 ASP n 1 200 PRO n 1 201 VAL n 1 202 SER n 1 203 THR n 1 204 SER n 1 205 MET n 1 206 ILE n 1 207 TRP n 1 208 ALA n 1 209 ALA n 1 210 ASP n 1 211 ALA n 1 212 ASN n 1 213 THR n 1 214 TYR n 1 215 VAL n 1 216 CYS n 1 217 SER n 1 218 THR n 1 219 VAL n 1 220 LEU n 1 221 ASP n 1 222 ASP n 1 223 GLY n 1 224 LEU n 1 225 ALA n 1 226 TYR n 1 227 ILE n 1 228 ASN n 1 229 SER n 1 230 THR n 1 231 ASP n 1 232 LEU n 1 233 SER n 1 234 GLY n 1 235 GLU n 1 236 TYR n 1 237 TYR n 1 238 ASP n 1 239 LYS n 1 240 SER n 1 241 GLN n 1 242 PRO n 1 243 VAL n 1 244 PHE n 1 245 GLU n 1 246 GLU n 1 247 LEU n 1 248 ILE n 1 249 ALA n 1 250 LYS n 1 251 ALA n 1 252 GLY n 1 253 TYR n 1 254 ARG n 1 255 LEU n 1 256 ALA n 1 257 ALA n 1 258 TRP n 1 259 LEU n 1 260 ASP n 1 261 LEU n 1 262 ILE n 1 263 ALA n 1 264 SER n 1 265 GLN n 1 266 PRO n 1 267 SER 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 'Biological sequence' _entity_src_gen.pdbx_beg_seq_num 1 _entity_src_gen.pdbx_end_seq_num 267 _entity_src_gen.gene_src_common_name 'Yellow koji mold' _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene 'nucS, AO090001000075' _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain ? _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 'Aspergillus oryzae RIB40' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 510516 _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 'Aspergillus oryzae' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 5062 _entity_src_gen.host_org_genus ? _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 ? _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code NUS1_ASPOR _struct_ref.pdbx_db_accession P24021 _struct_ref.pdbx_db_isoform ? _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;WGNLGHETVAYIAQSFVASSTESFCQNILGDDSTSYLANVATWADTYKYTDAGEFSKPYHFIDAQDNPPQSCGVDYDRDC GSAGCSISAIQNYTNILLESPNGSEALNALKFVVHIIGDIHQPLHDENLEAGGNGIDVTYDGETTNLHHIWDTNMPEEAA GGYSLSVAKTYADLLTERIKTGTYSSKKDSWTDGIDIKDPVSTSMIWAADANTYVCSTVLDDGLAYINSTDLSGEYYDKS QPVFEELIAKAGYRLAAWLDLIASQPS ; _struct_ref.pdbx_align_begin 21 # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 5FBF _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 267 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession P24021 _struct_ref_seq.db_align_beg 21 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 287 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 21 _struct_ref_seq.pdbx_auth_seq_align_end 287 # 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 DCM non-polymer . "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" ? 'C9 H14 N3 O7 P' 307.197 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 NA non-polymer . 'SODIUM ION' ? 'Na 1' 22.990 NAG D-saccharide . N-ACETYL-D-GLUCOSAMINE ? 'C8 H15 N O6' 221.208 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 ZN non-polymer . 'ZINC ION' ? 'Zn 2' 65.409 # _exptl.absorpt_coefficient_mu ? _exptl.absorpt_correction_T_max ? _exptl.absorpt_correction_T_min ? _exptl.absorpt_correction_type ? _exptl.absorpt_process_details ? _exptl.entry_id 5FBF _exptl.crystals_number ? _exptl.details ? _exptl.method 'X-RAY DIFFRACTION' _exptl.method_details ? # _exptl_crystal.colour ? _exptl_crystal.density_diffrn ? _exptl_crystal.density_Matthews 1.81 _exptl_crystal.density_method ? _exptl_crystal.density_percent_sol 32.3 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.id 1 _exptl_crystal.preparation ? _exptl_crystal.size_max ? _exptl_crystal.size_mid ? _exptl_crystal.size_min ? _exptl_crystal.size_rad ? _exptl_crystal.colour_lustre ? _exptl_crystal.colour_modifier ? _exptl_crystal.colour_primary ? _exptl_crystal.density_meas ? _exptl_crystal.density_meas_esd ? _exptl_crystal.density_meas_gt ? _exptl_crystal.density_meas_lt ? _exptl_crystal.density_meas_temp ? _exptl_crystal.density_meas_temp_esd ? _exptl_crystal.density_meas_temp_gt ? _exptl_crystal.density_meas_temp_lt ? _exptl_crystal.pdbx_crystal_image_url ? _exptl_crystal.pdbx_crystal_image_format ? _exptl_crystal.pdbx_mosaicity ? _exptl_crystal.pdbx_mosaicity_esd ? # _exptl_crystal_grow.apparatus ? _exptl_crystal_grow.atmosphere ? _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details ? _exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' _exptl_crystal_grow.method_ref ? _exptl_crystal_grow.pH 3.8 _exptl_crystal_grow.pressure ? _exptl_crystal_grow.pressure_esd ? _exptl_crystal_grow.seeding ? _exptl_crystal_grow.seeding_ref ? _exptl_crystal_grow.temp 291 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.temp_esd ? _exptl_crystal_grow.time ? _exptl_crystal_grow.pdbx_details '0.1 M Citric acid pH 3.8, 25% w/v Polyethylene glycol 3,350' _exptl_crystal_grow.pdbx_pH_range ? # _diffrn.ambient_environment ? _diffrn.ambient_temp 100 _diffrn.ambient_temp_details ? _diffrn.ambient_temp_esd ? _diffrn.crystal_id 1 _diffrn.crystal_support ? _diffrn.crystal_treatment ? _diffrn.details ? _diffrn.id 1 _diffrn.ambient_pressure ? _diffrn.ambient_pressure_esd ? _diffrn.ambient_pressure_gt ? _diffrn.ambient_pressure_lt ? _diffrn.ambient_temp_gt ? _diffrn.ambient_temp_lt ? # _diffrn_detector.details ? _diffrn_detector.detector PIXEL _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'DECTRIS PILATUS 6M' _diffrn_detector.area_resol_mean ? _diffrn_detector.dtime ? _diffrn_detector.pdbx_frames_total ? _diffrn_detector.pdbx_collection_time_total ? _diffrn_detector.pdbx_collection_date 2014-04-03 # _diffrn_radiation.collimation ? _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge ? _diffrn_radiation.inhomogeneity ? _diffrn_radiation.monochromator ? _diffrn_radiation.polarisn_norm ? _diffrn_radiation.polarisn_ratio ? _diffrn_radiation.probe ? _diffrn_radiation.type ? _diffrn_radiation.xray_symbol ? _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list ? _diffrn_radiation.pdbx_wavelength ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_analyzer ? _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.91842 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.current ? _diffrn_source.details ? _diffrn_source.diffrn_id 1 _diffrn_source.power ? _diffrn_source.size ? _diffrn_source.source SYNCHROTRON _diffrn_source.target ? _diffrn_source.type 'BESSY BEAMLINE 14.1' _diffrn_source.voltage ? _diffrn_source.take-off_angle ? _diffrn_source.pdbx_wavelength_list 0.91842 _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_synchrotron_beamline 14.1 _diffrn_source.pdbx_synchrotron_site BESSY # _reflns.B_iso_Wilson_estimate 4.8 _reflns.entry_id 5FBF _reflns.data_reduction_details ? _reflns.data_reduction_method ? _reflns.d_resolution_high 1.04 _reflns.d_resolution_low 44.25 _reflns.details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.number_all ? _reflns.number_obs 96234 _reflns.observed_criterion ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.observed_criterion_I_max ? _reflns.observed_criterion_I_min ? _reflns.observed_criterion_sigma_F ? _reflns.observed_criterion_sigma_I ? _reflns.percent_possible_obs 94.5 _reflns.R_free_details ? _reflns.Rmerge_F_all ? _reflns.Rmerge_F_obs ? _reflns.Friedel_coverage ? _reflns.number_gt ? _reflns.threshold_expression ? _reflns.pdbx_redundancy 6.0 _reflns.pdbx_Rmerge_I_obs 0.089 _reflns.pdbx_Rmerge_I_all ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_netI_over_sigmaI 10.7 _reflns.pdbx_res_netI_over_av_sigmaI_2 ? _reflns.pdbx_res_netI_over_sigmaI_2 ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_d_res_high_opt ? _reflns.pdbx_d_res_low_opt ? _reflns.pdbx_d_res_opt_method ? _reflns.phase_calculation_details ? _reflns.pdbx_Rrim_I_all ? _reflns.pdbx_Rpim_I_all ? _reflns.pdbx_d_opt ? _reflns.pdbx_number_measured_all ? _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half ? _reflns.pdbx_R_split ? # _reflns_shell.d_res_high 1.04 _reflns_shell.d_res_low 1.06 _reflns_shell.meanI_over_sigI_all ? _reflns_shell.meanI_over_sigI_obs 2.7 _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_possible ? _reflns_shell.number_unique_all ? _reflns_shell.number_unique_obs ? _reflns_shell.percent_possible_all 54.5 _reflns_shell.percent_possible_obs ? _reflns_shell.Rmerge_F_all ? _reflns_shell.Rmerge_F_obs ? _reflns_shell.Rmerge_I_all ? _reflns_shell.Rmerge_I_obs 0.307 _reflns_shell.meanI_over_sigI_gt ? _reflns_shell.meanI_over_uI_all ? _reflns_shell.meanI_over_uI_gt ? _reflns_shell.number_measured_gt ? _reflns_shell.number_unique_gt ? _reflns_shell.percent_possible_gt ? _reflns_shell.Rmerge_F_gt ? _reflns_shell.Rmerge_I_gt ? _reflns_shell.pdbx_redundancy 2.3 _reflns_shell.pdbx_Rsym_value ? _reflns_shell.pdbx_chi_squared ? _reflns_shell.pdbx_netI_over_sigmaI_all ? _reflns_shell.pdbx_netI_over_sigmaI_obs ? _reflns_shell.pdbx_Rrim_I_all ? _reflns_shell.pdbx_Rpim_I_all ? _reflns_shell.pdbx_rejects ? _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_CC_half ? _reflns_shell.pdbx_R_split ? # _refine.aniso_B[1][1] -0.54 _refine.aniso_B[1][2] -0.00 _refine.aniso_B[1][3] 0.00 _refine.aniso_B[2][2] 0.32 _refine.aniso_B[2][3] -0.00 _refine.aniso_B[3][3] 0.23 _refine.B_iso_max ? _refine.B_iso_mean 8.324 _refine.B_iso_min ? _refine.correlation_coeff_Fo_to_Fc 0.977 _refine.correlation_coeff_Fo_to_Fc_free ? _refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' _refine.diff_density_max ? _refine.diff_density_max_esd ? _refine.diff_density_min ? _refine.diff_density_min_esd ? _refine.diff_density_rms ? _refine.diff_density_rms_esd ? _refine.entry_id 5FBF _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details ? _refine.ls_abs_structure_Flack ? _refine.ls_abs_structure_Flack_esd ? _refine.ls_abs_structure_Rogers ? _refine.ls_abs_structure_Rogers_esd ? _refine.ls_d_res_high 1.04 _refine.ls_d_res_low 44.25 _refine.ls_extinction_coef ? _refine.ls_extinction_coef_esd ? _refine.ls_extinction_expression ? _refine.ls_extinction_method ? _refine.ls_goodness_of_fit_all ? _refine.ls_goodness_of_fit_all_esd ? _refine.ls_goodness_of_fit_obs ? _refine.ls_goodness_of_fit_obs_esd ? _refine.ls_hydrogen_treatment ? _refine.ls_matrix_type ? _refine.ls_number_constraints ? _refine.ls_number_parameters ? _refine.ls_number_reflns_all ? _refine.ls_number_reflns_obs 96142 _refine.ls_number_reflns_R_free 4712 _refine.ls_number_reflns_R_work ? _refine.ls_number_restraints ? _refine.ls_percent_reflns_obs 94.46 _refine.ls_percent_reflns_R_free 4.9 _refine.ls_R_factor_all ? _refine.ls_R_factor_obs 0.11315 _refine.ls_R_factor_R_free 0.13509 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_R_factor_R_work 0.11106 _refine.ls_R_Fsqd_factor_obs ? _refine.ls_R_I_factor_obs ? _refine.ls_redundancy_reflns_all ? _refine.ls_redundancy_reflns_obs ? _refine.ls_restrained_S_all ? _refine.ls_restrained_S_obs ? _refine.ls_shift_over_esd_max ? _refine.ls_shift_over_esd_mean ? _refine.ls_structure_factor_coef ? _refine.ls_weighting_details ? _refine.ls_weighting_scheme ? _refine.ls_wR_factor_all ? _refine.ls_wR_factor_obs ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.occupancy_max ? _refine.occupancy_min ? _refine.solvent_model_details MASK _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.ls_R_factor_gt ? _refine.ls_goodness_of_fit_gt ? _refine.ls_goodness_of_fit_ref ? _refine.ls_shift_over_su_max ? _refine.ls_shift_over_su_max_lt ? _refine.ls_shift_over_su_mean ? _refine.ls_shift_over_su_mean_lt ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F ? _refine.pdbx_ls_sigma_Fsqd ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_starting_model 'our previous model of S1' _refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' _refine.pdbx_R_Free_selection_details 'Random selection' _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_overall_ESU_R 0.024 _refine.pdbx_overall_ESU_R_Free ? _refine.pdbx_solvent_vdw_probe_radii 1.20 _refine.pdbx_solvent_ion_probe_radii 0.80 _refine.pdbx_solvent_shrinkage_radii 0.80 _refine.pdbx_real_space_R ? _refine.pdbx_density_correlation ? _refine.pdbx_pd_number_of_powder_patterns ? _refine.pdbx_pd_number_of_points ? _refine.pdbx_pd_meas_number_of_points ? _refine.pdbx_pd_proc_ls_prof_R_factor ? _refine.pdbx_pd_proc_ls_prof_wR_factor ? _refine.pdbx_pd_Marquardt_correlation_coeff ? _refine.pdbx_pd_Fsqrd_R_factor ? _refine.pdbx_pd_ls_matrix_band_width ? _refine.pdbx_overall_phase_error ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_diffrn_id 1 _refine.overall_SU_B 0.539 _refine.overall_SU_ML 0.012 _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_average_fsc_overall ? _refine.pdbx_average_fsc_work ? _refine.pdbx_average_fsc_free ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id 1 _refine_hist.pdbx_number_atoms_protein 2049 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 72 _refine_hist.number_atoms_solvent 485 _refine_hist.number_atoms_total 2606 _refine_hist.d_res_high 1.04 _refine_hist.d_res_low 44.25 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' ? 0.013 0.019 2404 ? r_bond_refined_d ? ? 'X-RAY DIFFRACTION' ? 0.002 0.020 2089 ? r_bond_other_d ? ? 'X-RAY DIFFRACTION' ? 1.695 1.964 3336 ? r_angle_refined_deg ? ? 'X-RAY DIFFRACTION' ? 2.067 3.000 4892 ? r_angle_other_deg ? ? 'X-RAY DIFFRACTION' ? 5.948 5.000 315 ? r_dihedral_angle_1_deg ? ? 'X-RAY DIFFRACTION' ? 38.967 26.372 113 ? r_dihedral_angle_2_deg ? ? 'X-RAY DIFFRACTION' ? 11.187 15.000 368 ? r_dihedral_angle_3_deg ? ? 'X-RAY DIFFRACTION' ? 11.661 15.000 3 ? r_dihedral_angle_4_deg ? ? 'X-RAY DIFFRACTION' ? 0.107 0.200 378 ? r_chiral_restr ? ? 'X-RAY DIFFRACTION' ? 0.010 0.020 2870 ? r_gen_planes_refined ? ? 'X-RAY DIFFRACTION' ? 0.009 0.020 523 ? r_gen_planes_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_nbd_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_nbd_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_nbtor_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_nbtor_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_xyhbond_nbd_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_xyhbond_nbd_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_metal_ion_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_metal_ion_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_symmetry_vdw_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_symmetry_vdw_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_symmetry_hbond_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_symmetry_hbond_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_symmetry_metal_ion_refined ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_symmetry_metal_ion_other ? ? 'X-RAY DIFFRACTION' ? 0.612 0.639 1147 ? r_mcbond_it ? ? 'X-RAY DIFFRACTION' ? 0.602 0.638 1145 ? r_mcbond_other ? ? 'X-RAY DIFFRACTION' ? 0.831 0.973 1454 ? r_mcangle_it ? ? 'X-RAY DIFFRACTION' ? 0.830 0.974 1455 ? r_mcangle_other ? ? 'X-RAY DIFFRACTION' ? 0.932 0.769 1257 ? r_scbond_it ? ? 'X-RAY DIFFRACTION' ? 0.933 0.770 1254 ? r_scbond_other ? ? 'X-RAY DIFFRACTION' ? ? ? ? ? r_scangle_it ? ? 'X-RAY DIFFRACTION' ? 1.238 1.121 1867 ? r_scangle_other ? ? 'X-RAY DIFFRACTION' ? 2.764 7.321 3415 ? r_long_range_B_refined ? ? 'X-RAY DIFFRACTION' ? 1.992 6.058 3084 ? r_long_range_B_other ? ? 'X-RAY DIFFRACTION' ? 8.247 3.000 4493 ? r_rigid_bond_restr ? ? 'X-RAY DIFFRACTION' ? 21.937 5.000 65 ? r_sphericity_free ? ? 'X-RAY DIFFRACTION' ? 5.778 5.000 4836 ? r_sphericity_bonded ? ? # _refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_shell.d_res_high 1.040 _refine_ls_shell.d_res_low 1.067 _refine_ls_shell.number_reflns_all ? _refine_ls_shell.number_reflns_obs ? _refine_ls_shell.number_reflns_R_free 211 _refine_ls_shell.number_reflns_R_work 4111 _refine_ls_shell.percent_reflns_obs 58.10 _refine_ls_shell.percent_reflns_R_free 4.9 _refine_ls_shell.R_factor_all ? _refine_ls_shell.R_factor_obs ? _refine_ls_shell.R_factor_R_free 0.195 _refine_ls_shell.R_factor_R_free_error ? _refine_ls_shell.R_factor_R_work 0.181 _refine_ls_shell.redundancy_reflns_all ? _refine_ls_shell.redundancy_reflns_obs ? _refine_ls_shell.wR_factor_all ? _refine_ls_shell.wR_factor_obs ? _refine_ls_shell.wR_factor_R_free ? _refine_ls_shell.wR_factor_R_work ? _refine_ls_shell.pdbx_total_number_of_bins_used ? _refine_ls_shell.pdbx_phase_error ? _refine_ls_shell.pdbx_fsc_work ? _refine_ls_shell.pdbx_fsc_free ? # _struct.entry_id 5FBF _struct.title ;S1 nuclease from Aspergillus oryzae in complex with two molecules of 2'-deoxycytidine-5'-monophosphate ; _struct.pdbx_descriptor 'Nuclease S1 (E.C.3.1.30.1)' _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? _struct.pdbx_model_type_details ? _struct.pdbx_CASP_flag ? # _struct_keywords.entry_id 5FBF _struct_keywords.text 'Endonuclease, Zinc dependent, Complex, hydrolase' _struct_keywords.pdbx_keywords HYDROLASE # 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 2 ? D N N 2 ? E N N 3 ? F N N 3 ? G N N 4 ? H N N 4 ? I N N 5 ? J N N 6 ? # 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 AA1 GLY A 2 ? VAL A 17 ? GLY A 22 VAL A 37 1 ? 16 HELX_P HELX_P2 AA2 ALA A 18 ? GLY A 30 ? ALA A 38 GLY A 50 1 ? 13 HELX_P HELX_P3 AA3 LEU A 37 ? ALA A 41 ? LEU A 57 ALA A 61 5 ? 5 HELX_P HELX_P4 AA4 THR A 42 ? LYS A 48 ? THR A 62 LYS A 68 1 ? 7 HELX_P HELX_P5 AA5 GLY A 53 ? PHE A 61 ? GLY A 73 PHE A 81 5 ? 9 HELX_P HELX_P6 AA6 ASP A 75 ? CYS A 80 ? ASP A 95 CYS A 100 1 ? 6 HELX_P HELX_P7 AA7 CYS A 85 ? SER A 100 ? CYS A 105 SER A 120 1 ? 16 HELX_P HELX_P8 AA8 GLU A 105 ? HIS A 121 ? GLU A 125 HIS A 141 1 ? 17 HELX_P HELX_P9 AA9 GLN A 122 ? GLU A 127 ? GLN A 142 GLU A 147 5 ? 6 HELX_P HELX_P10 AB1 ASN A 128 ? GLY A 133 ? ASN A 148 GLY A 153 1 ? 6 HELX_P HELX_P11 AB2 LEU A 147 ? THR A 153 ? LEU A 167 THR A 173 1 ? 7 HELX_P HELX_P12 AB3 THR A 153 ? GLY A 161 ? THR A 173 GLY A 181 1 ? 9 HELX_P HELX_P13 AB4 SER A 164 ? THR A 181 ? SER A 184 THR A 201 1 ? 18 HELX_P HELX_P14 AB5 LYS A 187 ? THR A 192 ? LYS A 207 THR A 212 1 ? 6 HELX_P HELX_P15 AB6 ASP A 199 ? THR A 218 ? ASP A 219 THR A 238 1 ? 20 HELX_P HELX_P16 AB7 GLY A 223 ? THR A 230 ? GLY A 243 THR A 250 1 ? 8 HELX_P HELX_P17 AB8 GLY A 234 ? SER A 264 ? GLY A 254 SER A 284 1 ? 31 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_leaving_atom_flag _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order disulf1 disulf ? ? A CYS 72 SG ? ? ? 1_555 A CYS 216 SG ? ? A CYS 92 A CYS 236 1_555 ? ? ? ? ? ? ? 2.047 ? disulf2 disulf ? ? A CYS 80 SG ? ? ? 1_555 A CYS 85 SG ? ? A CYS 100 A CYS 105 1_555 ? ? ? ? ? ? ? 2.070 ? metalc1 metalc ? ? A TRP 1 N ? ? ? 1_555 B ZN . ZN ? ? A TRP 21 A ZN 401 1_555 ? ? ? ? ? ? ? 2.114 ? metalc2 metalc ? ? A TRP 1 O ? ? ? 1_555 B ZN . ZN ? ? A TRP 21 A ZN 401 1_555 ? ? ? ? ? ? ? 2.218 ? metalc3 metalc ? ? A HIS 6 NE2 ? ? ? 1_555 B ZN . ZN ? ? A HIS 26 A ZN 401 1_555 ? ? ? ? ? ? ? 2.051 ? metalc4 metalc ? ? A ASP 45 OD1 ? ? ? 1_555 C ZN . ZN ? ? A ASP 65 A ZN 402 1_555 ? ? ? ? ? ? ? 2.262 ? metalc5 metalc ? ? A HIS 60 ND1 ? ? ? 1_555 C ZN . ZN ? ? A HIS 80 A ZN 402 1_555 ? ? ? ? ? ? ? 2.079 ? covale1 covale one ? A ASN 92 ND2 ? ? ? 1_555 E NAG . C1 ? ? A ASN 112 A NAG 501 1_555 ? ? ? ? ? ? ? 1.414 ? metalc6 metalc ? ? A HIS 115 NE2 ? ? ? 1_555 C ZN . ZN ? ? A HIS 135 A ZN 402 1_555 ? ? ? ? ? ? ? 2.088 ? metalc7 metalc ? ? A ASP 119 OD1 ? ? ? 1_555 B ZN . ZN ? ? A ASP 139 A ZN 401 1_555 ? ? ? ? ? ? ? 2.072 ? metalc8 metalc ? ? A ASP 119 OD2 ? ? ? 1_555 C ZN . ZN ? ? A ASP 139 A ZN 402 1_555 ? ? ? ? ? ? ? 2.099 ? metalc9 metalc ? ? A HIS 125 NE2 ? ? ? 1_555 D ZN . ZN ? ? A HIS 145 A ZN 403 1_555 ? ? ? ? ? ? ? 2.071 ? metalc10 metalc ? ? A HIS 148 NE2 ? ? ? 1_555 D ZN . ZN ? ? A HIS 168 A ZN 403 1_555 ? ? ? ? ? ? ? 2.017 ? metalc11 metalc ? ? A ASP 152 OD2 ? ? ? 1_555 D ZN . ZN ? ? A ASP 172 A ZN 403 1_555 ? ? ? ? ? ? ? 2.050 ? metalc12 metalc ? ? A SER 186 O ? ? ? 1_555 I NA . NA ? ? A SER 206 A NA 701 1_555 ? ? ? ? ? ? ? 2.372 ? metalc13 metalc ? ? A ASP 189 OD1 A ? ? 1_555 I NA . NA ? ? A ASP 209 A NA 701 1_555 ? ? ? ? ? ? ? 2.669 ? covale2 covale one ? A ASN 228 ND2 ? ? ? 1_555 F NAG . C1 ? ? A ASN 248 A NAG 502 1_555 ? ? ? ? ? ? ? 1.422 ? metalc14 metalc ? ? B ZN . ZN ? ? ? 1_555 H DCM . O1P ? ? A ZN 401 A DCM 602 1_555 ? ? ? ? ? ? ? 1.938 ? metalc15 metalc ? ? C ZN . ZN ? ? ? 1_555 H DCM . O2P ? ? A ZN 402 A DCM 602 1_555 ? ? ? ? ? ? ? 1.958 ? metalc16 metalc ? ? D ZN . ZN ? ? ? 1_555 H DCM . O3P ? ? A ZN 403 A DCM 602 1_555 ? ? ? ? ? ? ? 1.959 ? metalc17 metalc ? ? I NA . NA ? ? ? 1_555 J HOH . O ? ? A NA 701 A HOH 1393 1_555 ? ? ? ? ? ? ? 2.546 ? metalc18 metalc ? ? I NA . NA ? ? ? 1_555 J HOH . O ? ? A NA 701 A HOH 1079 1_555 ? ? ? ? ? ? ? 2.286 ? metalc19 metalc ? ? I NA . NA ? ? ? 1_555 J HOH . O ? ? A NA 701 A HOH 1340 1_555 ? ? ? ? ? ? ? 2.339 ? metalc20 metalc ? ? A ASP 222 OD1 ? ? ? 1_555 I NA . NA ? ? A ASP 242 A NA 701 4_545 ? ? ? ? ? ? ? 2.366 ? # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference disulf ? ? metalc ? ? covale ? ? # _struct_mon_prot_cis.pdbx_id 1 _struct_mon_prot_cis.label_comp_id PRO _struct_mon_prot_cis.label_seq_id 68 _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 PRO _struct_mon_prot_cis.auth_seq_id 88 _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 69 _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 89 _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 4.92 # _struct_sheet.id AA1 _struct_sheet.type ? _struct_sheet.number_strands 2 _struct_sheet.details ? # _struct_sheet_order.sheet_id AA1 _struct_sheet_order.range_id_1 1 _struct_sheet_order.range_id_2 2 _struct_sheet_order.offset ? _struct_sheet_order.sense anti-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 AA1 1 ASP A 137 ? TYR A 140 ? ASP A 157 TYR A 160 AA1 2 GLU A 143 ? ASN A 146 ? GLU A 163 ASN A 166 # _pdbx_struct_sheet_hbond.sheet_id AA1 _pdbx_struct_sheet_hbond.range_id_1 1 _pdbx_struct_sheet_hbond.range_id_2 2 _pdbx_struct_sheet_hbond.range_1_label_atom_id N _pdbx_struct_sheet_hbond.range_1_label_comp_id VAL _pdbx_struct_sheet_hbond.range_1_label_asym_id A _pdbx_struct_sheet_hbond.range_1_label_seq_id 138 _pdbx_struct_sheet_hbond.range_1_PDB_ins_code ? _pdbx_struct_sheet_hbond.range_1_auth_atom_id N _pdbx_struct_sheet_hbond.range_1_auth_comp_id VAL _pdbx_struct_sheet_hbond.range_1_auth_asym_id A _pdbx_struct_sheet_hbond.range_1_auth_seq_id 158 _pdbx_struct_sheet_hbond.range_2_label_atom_id O _pdbx_struct_sheet_hbond.range_2_label_comp_id THR _pdbx_struct_sheet_hbond.range_2_label_asym_id A _pdbx_struct_sheet_hbond.range_2_label_seq_id 145 _pdbx_struct_sheet_hbond.range_2_PDB_ins_code ? _pdbx_struct_sheet_hbond.range_2_auth_atom_id O _pdbx_struct_sheet_hbond.range_2_auth_comp_id THR _pdbx_struct_sheet_hbond.range_2_auth_asym_id A _pdbx_struct_sheet_hbond.range_2_auth_seq_id 165 # 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 AC1 Software A ZN 401 ? 4 'binding site for residue ZN A 401' AC2 Software A ZN 402 ? 5 'binding site for residue ZN A 402' AC3 Software A ZN 403 ? 4 'binding site for residue ZN A 403' AC4 Software A DCM 601 ? 24 'binding site for residue DCM A 601' AC5 Software A DCM 602 ? 21 'binding site for residue DCM A 602' AC6 Software A NA 701 ? 6 'binding site for residue NA A 701' AC7 Software A NAG 501 ? 14 'binding site for Mono-Saccharide NAG A 501 bound to ASN A 112' AC8 Software A NAG 502 ? 16 'binding site for Mono-Saccharide NAG A 502 bound to ASN A 248' # 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 AC1 4 TRP A 1 ? TRP A 21 . ? 1_555 ? 2 AC1 4 HIS A 6 ? HIS A 26 . ? 1_555 ? 3 AC1 4 ASP A 119 ? ASP A 139 . ? 1_555 ? 4 AC1 4 DCM H . ? DCM A 602 . ? 1_555 ? 5 AC2 5 ASP A 45 ? ASP A 65 . ? 1_555 ? 6 AC2 5 HIS A 60 ? HIS A 80 . ? 1_555 ? 7 AC2 5 HIS A 115 ? HIS A 135 . ? 1_555 ? 8 AC2 5 ASP A 119 ? ASP A 139 . ? 1_555 ? 9 AC2 5 DCM H . ? DCM A 602 . ? 1_555 ? 10 AC3 4 HIS A 125 ? HIS A 145 . ? 1_555 ? 11 AC3 4 HIS A 148 ? HIS A 168 . ? 1_555 ? 12 AC3 4 ASP A 152 ? ASP A 172 . ? 1_555 ? 13 AC3 4 DCM H . ? DCM A 602 . ? 1_555 ? 14 AC4 24 LYS A 48 ? LYS A 68 . ? 1_555 ? 15 AC4 24 TYR A 49 ? TYR A 69 . ? 1_555 ? 16 AC4 24 PHE A 61 ? PHE A 81 . ? 1_555 ? 17 AC4 24 ASP A 63 ? ASP A 83 . ? 1_555 ? 18 AC4 24 HIS A 125 ? HIS A 145 . ? 1_555 ? 19 AC4 24 ALA A 131 ? ALA A 151 . ? 1_555 ? 20 AC4 24 ASN A 134 ? ASN A 154 . ? 1_555 ? 21 AC4 24 ASN A 146 ? ASN A 166 . ? 1_555 ? 22 AC4 24 HIS A 148 ? HIS A 168 . ? 1_555 ? 23 AC4 24 HIS A 149 ? HIS A 169 . ? 1_555 ? 24 AC4 24 DCM H . ? DCM A 602 . ? 1_555 ? 25 AC4 24 HOH J . ? HOH A 805 . ? 1_555 ? 26 AC4 24 HOH J . ? HOH A 1004 . ? 1_555 ? 27 AC4 24 HOH J . ? HOH A 1008 . ? 1_555 ? 28 AC4 24 HOH J . ? HOH A 1009 . ? 1_555 ? 29 AC4 24 HOH J . ? HOH A 1010 . ? 1_555 ? 30 AC4 24 HOH J . ? HOH A 1017 . ? 1_555 ? 31 AC4 24 HOH J . ? HOH A 1022 . ? 1_555 ? 32 AC4 24 HOH J . ? HOH A 1025 . ? 1_555 ? 33 AC4 24 HOH J . ? HOH A 1027 . ? 1_555 ? 34 AC4 24 HOH J . ? HOH A 1031 . ? 1_555 ? 35 AC4 24 HOH J . ? HOH A 1083 . ? 1_555 ? 36 AC4 24 HOH J . ? HOH A 1169 . ? 1_555 ? 37 AC4 24 HOH J . ? HOH A 1257 . ? 1_555 ? 38 AC5 21 TRP A 1 ? TRP A 21 . ? 1_555 ? 39 AC5 21 GLY A 2 ? GLY A 22 . ? 1_555 ? 40 AC5 21 ASP A 45 ? ASP A 65 . ? 1_555 ? 41 AC5 21 LYS A 48 ? LYS A 68 . ? 1_555 ? 42 AC5 21 TYR A 49 ? TYR A 69 . ? 1_555 ? 43 AC5 21 HIS A 60 ? HIS A 80 . ? 1_555 ? 44 AC5 21 ASP A 119 ? ASP A 139 . ? 1_555 ? 45 AC5 21 HIS A 125 ? HIS A 145 . ? 1_555 ? 46 AC5 21 HIS A 148 ? HIS A 168 . ? 1_555 ? 47 AC5 21 ASP A 152 ? ASP A 172 . ? 1_555 ? 48 AC5 21 GLY A 194 ? GLY A 214 . ? 3_555 ? 49 AC5 21 SER A 202 ? SER A 222 . ? 3_555 ? 50 AC5 21 ZN B . ? ZN A 401 . ? 1_555 ? 51 AC5 21 ZN C . ? ZN A 402 . ? 1_555 ? 52 AC5 21 ZN D . ? ZN A 403 . ? 1_555 ? 53 AC5 21 DCM G . ? DCM A 601 . ? 1_555 ? 54 AC5 21 HOH J . ? HOH A 1021 . ? 3_555 ? 55 AC5 21 HOH J . ? HOH A 1057 . ? 3_555 ? 56 AC5 21 HOH J . ? HOH A 1062 . ? 1_555 ? 57 AC5 21 HOH J . ? HOH A 1076 . ? 1_555 ? 58 AC5 21 HOH J . ? HOH A 1102 . ? 1_555 ? 59 AC6 6 SER A 186 ? SER A 206 . ? 1_555 ? 60 AC6 6 ASP A 189 ? ASP A 209 . ? 1_555 ? 61 AC6 6 ASP A 222 ? ASP A 242 . ? 4_445 ? 62 AC6 6 HOH J . ? HOH A 1079 . ? 1_555 ? 63 AC6 6 HOH J . ? HOH A 1340 . ? 1_555 ? 64 AC6 6 HOH J . ? HOH A 1393 . ? 1_555 ? 65 AC7 14 GLU A 22 ? GLU A 42 . ? 2_455 ? 66 AC7 14 TYR A 59 ? TYR A 79 . ? 1_555 ? 67 AC7 14 ASN A 92 ? ASN A 112 . ? 1_555 ? 68 AC7 14 TYR A 93 ? TYR A 113 . ? 1_555 ? 69 AC7 14 GLU A 105 ? GLU A 125 . ? 1_555 ? 70 AC7 14 HOH J . ? HOH A 1045 . ? 1_555 ? 71 AC7 14 HOH J . ? HOH A 1058 . ? 1_555 ? 72 AC7 14 HOH J . ? HOH A 1064 . ? 1_555 ? 73 AC7 14 HOH J . ? HOH A 1078 . ? 1_555 ? 74 AC7 14 HOH J . ? HOH A 1087 . ? 1_555 ? 75 AC7 14 HOH J . ? HOH A 1124 . ? 1_555 ? 76 AC7 14 HOH J . ? HOH A 1245 . ? 1_555 ? 77 AC7 14 HOH J . ? HOH A 1334 . ? 2_455 ? 78 AC7 14 HOH J . ? HOH A 1360 . ? 2_455 ? 79 AC8 16 PRO A 101 ? PRO A 121 . ? 1_655 ? 80 AC8 16 ASN A 102 ? ASN A 122 . ? 1_655 ? 81 AC8 16 GLU A 130 ? GLU A 150 . ? 1_555 ? 82 AC8 16 GLY A 135 ? GLY A 155 . ? 1_555 ? 83 AC8 16 ILE A 136 ? ILE A 156 . ? 1_555 ? 84 AC8 16 THR A 170 ? THR A 190 . ? 2_555 ? 85 AC8 16 ALA A 225 ? ALA A 245 . ? 1_555 ? 86 AC8 16 ASN A 228 ? ASN A 248 . ? 1_555 ? 87 AC8 16 GLN A 265 ? GLN A 285 . ? 1_655 ? 88 AC8 16 HOH J . ? HOH A 1003 . ? 1_655 ? 89 AC8 16 HOH J . ? HOH A 1044 . ? 1_555 ? 90 AC8 16 HOH J . ? HOH A 1143 . ? 1_555 ? 91 AC8 16 HOH J . ? HOH A 1205 . ? 1_555 ? 92 AC8 16 HOH J . ? HOH A 1240 . ? 1_555 ? 93 AC8 16 HOH J . ? HOH A 1281 . ? 1_555 ? 94 AC8 16 HOH J . ? HOH A 1387 . ? 1_655 ? # _atom_sites.entry_id 5FBF _atom_sites.fract_transf_matrix[1][1] 0.018607 _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] 0.016029 _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] 0.015933 _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 NA O P S ZN # 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 . TRP A 1 1 ? 4.546 0.217 11.044 1.00 4.42 ? 21 TRP A N 1 ATOM 2 C CA . TRP A 1 1 ? 4.884 1.026 9.873 1.00 4.59 ? 21 TRP A CA 1 ATOM 3 C C . TRP A 1 1 ? 4.778 2.497 10.222 1.00 4.39 ? 21 TRP A C 1 ATOM 4 O O . TRP A 1 1 ? 4.087 2.883 11.162 1.00 4.66 ? 21 TRP A O 1 ATOM 5 C CB . TRP A 1 1 ? 3.921 0.726 8.694 1.00 5.00 ? 21 TRP A CB 1 ATOM 6 C CG . TRP A 1 1 ? 3.872 -0.693 8.337 1.00 5.13 ? 21 TRP A CG 1 ATOM 7 C CD1 . TRP A 1 1 ? 2.858 -1.580 8.647 1.00 5.67 ? 21 TRP A CD1 1 ATOM 8 C CD2 . TRP A 1 1 ? 4.877 -1.492 7.671 1.00 4.98 ? 21 TRP A CD2 1 ATOM 9 N NE1 . TRP A 1 1 ? 3.164 -2.839 8.218 1.00 5.91 ? 21 TRP A NE1 1 ATOM 10 C CE2 . TRP A 1 1 ? 4.393 -2.822 7.604 1.00 5.25 ? 21 TRP A CE2 1 ATOM 11 C CE3 . TRP A 1 1 ? 6.129 -1.202 7.102 1.00 4.86 ? 21 TRP A CE3 1 ATOM 12 C CZ2 . TRP A 1 1 ? 5.128 -3.854 7.067 1.00 5.60 ? 21 TRP A CZ2 1 ATOM 13 C CZ3 . TRP A 1 1 ? 6.857 -2.228 6.550 1.00 5.52 ? 21 TRP A CZ3 1 ATOM 14 C CH2 . TRP A 1 1 ? 6.377 -3.540 6.543 1.00 5.52 ? 21 TRP A CH2 1 ATOM 15 N N . GLY A 1 2 ? 5.417 3.342 9.422 1.00 5.09 ? 22 GLY A N 1 ATOM 16 C CA . GLY A 1 2 ? 5.120 4.744 9.435 1.00 5.47 ? 22 GLY A CA 1 ATOM 17 C C . GLY A 1 2 ? 3.786 5.070 8.783 1.00 5.05 ? 22 GLY A C 1 ATOM 18 O O . GLY A 1 2 ? 3.003 4.184 8.416 1.00 4.91 ? 22 GLY A O 1 ATOM 19 N N . ASN A 1 3 ? 3.538 6.358 8.624 1.00 5.09 ? 23 ASN A N 1 ATOM 20 C CA . ASN A 1 3 ? 2.243 6.809 8.133 1.00 5.40 ? 23 ASN A CA 1 ATOM 21 C C . ASN A 1 3 ? 1.914 6.231 6.759 1.00 4.58 ? 23 ASN A C 1 ATOM 22 O O . ASN A 1 3 ? 0.797 5.736 6.554 1.00 5.09 ? 23 ASN A O 1 ATOM 23 C CB . ASN A 1 3 ? 2.263 8.324 8.101 1.00 6.92 ? 23 ASN A CB 1 ATOM 24 C CG . ASN A 1 3 ? 0.973 8.878 7.625 1.00 7.45 ? 23 ASN A CG 1 ATOM 25 O OD1 . ASN A 1 3 ? -0.091 8.610 8.201 1.00 9.14 ? 23 ASN A OD1 1 ATOM 26 N ND2 . ASN A 1 3 ? 1.037 9.619 6.544 1.00 9.21 ? 23 ASN A ND2 1 ATOM 27 N N . LEU A 1 4 ? 2.851 6.318 5.808 1.00 4.52 ? 24 LEU A N 1 ATOM 28 C CA . LEU A 1 4 ? 2.566 5.814 4.467 1.00 4.53 ? 24 LEU A CA 1 ATOM 29 C C . LEU A 1 4 ? 2.222 4.335 4.506 1.00 4.49 ? 24 LEU A C 1 ATOM 30 O O . LEU A 1 4 ? 1.247 3.891 3.868 1.00 5.08 ? 24 LEU A O 1 ATOM 31 C CB . LEU A 1 4 ? 3.737 6.105 3.518 1.00 5.16 ? 24 LEU A CB 1 ATOM 32 C CG . LEU A 1 4 ? 3.522 5.521 2.090 1.00 5.90 ? 24 LEU A CG 1 ATOM 33 C CD1 . LEU A 1 4 ? 3.948 6.512 1.012 1.00 7.15 ? 24 LEU A CD1 1 ATOM 34 C CD2 . LEU A 1 4 ? 4.294 4.218 1.913 1.00 6.51 ? 24 LEU A CD2 1 ATOM 35 N N . GLY A 1 5 ? 2.964 3.539 5.271 1.00 4.36 ? 25 GLY A N 1 ATOM 36 C CA . GLY A 1 5 ? 2.646 2.125 5.329 1.00 4.50 ? 25 GLY A CA 1 ATOM 37 C C . GLY A 1 5 ? 1.260 1.849 5.906 1.00 3.98 ? 25 GLY A C 1 ATOM 38 O O . GLY A 1 5 ? 0.540 0.990 5.381 1.00 4.54 ? 25 GLY A O 1 ATOM 39 N N . HIS A 1 6 ? 0.880 2.527 6.981 1.00 4.01 ? 26 HIS A N 1 ATOM 40 C CA . HIS A 1 6 ? -0.492 2.330 7.511 1.00 4.04 ? 26 HIS A CA 1 ATOM 41 C C . HIS A 1 6 ? -1.572 2.743 6.523 1.00 4.11 ? 26 HIS A C 1 ATOM 42 O O . HIS A 1 6 ? -2.588 2.043 6.414 1.00 4.91 ? 26 HIS A O 1 ATOM 43 C CB . HIS A 1 6 ? -0.688 3.051 8.841 1.00 4.22 ? 26 HIS A CB 1 ATOM 44 C CG . HIS A 1 6 ? 0.007 2.349 9.966 1.00 4.01 ? 26 HIS A CG 1 ATOM 45 N ND1 . HIS A 1 6 ? -0.421 1.143 10.462 1.00 4.33 ? 26 HIS A ND1 1 ATOM 46 C CD2 . HIS A 1 6 ? 1.190 2.599 10.599 1.00 3.98 ? 26 HIS A CD2 1 ATOM 47 C CE1 . HIS A 1 6 ? 0.452 0.694 11.346 1.00 3.97 ? 26 HIS A CE1 1 ATOM 48 N NE2 . HIS A 1 6 ? 1.422 1.569 11.467 1.00 4.22 ? 26 HIS A NE2 1 ATOM 49 N N . GLU A 1 7 ? -1.374 3.860 5.832 1.00 4.26 ? 27 GLU A N 1 ATOM 50 C CA . GLU A 1 7 ? -2.334 4.285 4.815 1.00 4.38 ? 27 GLU A CA 1 ATOM 51 C C . GLU A 1 7 ? -2.436 3.261 3.700 1.00 4.51 ? 27 GLU A C 1 ATOM 52 O O . GLU A 1 7 ? -3.544 2.985 3.207 1.00 5.08 ? 27 GLU A O 1 ATOM 53 C CB . GLU A 1 7 ? -1.916 5.638 4.246 1.00 5.42 ? 27 GLU A CB 1 ATOM 54 C CG . GLU A 1 7 ? -2.017 6.772 5.244 1.00 5.88 ? 27 GLU A CG 1 ATOM 55 C CD . GLU A 1 7 ? -1.354 8.068 4.753 1.00 6.49 ? 27 GLU A CD 1 ATOM 56 O OE1 . GLU A 1 7 ? -0.354 7.925 3.986 1.00 7.51 ? 27 GLU A OE1 1 ATOM 57 O OE2 . GLU A 1 7 ? -1.808 9.173 5.110 1.00 9.28 ? 27 GLU A OE2 1 ATOM 58 N N . THR A 1 8 ? -1.296 2.725 3.278 1.00 4.70 ? 28 THR A N 1 ATOM 59 C CA . THR A 1 8 ? -1.279 1.751 2.208 1.00 4.51 ? 28 THR A CA 1 ATOM 60 C C . THR A 1 8 ? -2.035 0.486 2.612 1.00 4.41 ? 28 THR A C 1 ATOM 61 O O . THR A 1 8 ? -2.874 -0.010 1.849 1.00 4.87 ? 28 THR A O 1 ATOM 62 C CB . THR A 1 8 ? 0.184 1.426 1.795 1.00 4.98 ? 28 THR A CB 1 ATOM 63 O OG1 . THR A 1 8 ? 0.861 2.615 1.372 1.00 5.85 ? 28 THR A OG1 1 ATOM 64 C CG2 . THR A 1 8 ? 0.227 0.441 0.689 1.00 5.27 ? 28 THR A CG2 1 ATOM 65 N N . VAL A 1 9 ? -1.756 -0.029 3.808 1.00 4.30 ? 29 VAL A N 1 ATOM 66 C CA . VAL A 1 9 ? -2.485 -1.183 4.344 1.00 4.29 ? 29 VAL A CA 1 ATOM 67 C C . VAL A 1 9 ? -3.994 -0.915 4.328 1.00 4.33 ? 29 VAL A C 1 ATOM 68 O O . VAL A 1 9 ? -4.786 -1.770 3.901 1.00 4.80 ? 29 VAL A O 1 ATOM 69 C CB . VAL A 1 9 ? -2.001 -1.524 5.767 1.00 4.77 ? 29 VAL A CB 1 ATOM 70 C CG1 . VAL A 1 9 ? -2.913 -2.530 6.444 1.00 4.98 ? 29 VAL A CG1 1 ATOM 71 C CG2 . VAL A 1 9 ? -0.568 -2.065 5.718 1.00 5.00 ? 29 VAL A CG2 1 ATOM 72 N N . ALA A 1 10 ? -4.398 0.271 4.803 1.00 4.73 ? 30 ALA A N 1 ATOM 73 C CA . ALA A 1 10 ? -5.822 0.614 4.874 1.00 4.73 ? 30 ALA A CA 1 ATOM 74 C C . ALA A 1 10 ? -6.442 0.675 3.492 1.00 4.57 ? 30 ALA A C 1 ATOM 75 O O . ALA A 1 10 ? -7.575 0.174 3.315 1.00 5.25 ? 30 ALA A O 1 ATOM 76 C CB . ALA A 1 10 ? -5.984 1.916 5.618 1.00 5.44 ? 30 ALA A CB 1 ATOM 77 N N . TYR A 1 11 ? -5.804 1.344 2.534 1.00 4.64 ? 31 TYR A N 1 ATOM 78 C CA . TYR A 1 11 ? -6.362 1.402 1.179 1.00 4.87 ? 31 TYR A CA 1 ATOM 79 C C . TYR A 1 11 ? -6.473 0.012 0.561 1.00 4.94 ? 31 TYR A C 1 ATOM 80 O O . TYR A 1 11 ? -7.460 -0.265 -0.147 1.00 5.28 ? 31 TYR A O 1 ATOM 81 C CB . TYR A 1 11 ? -5.521 2.329 0.293 1.00 5.47 ? 31 TYR A CB 1 ATOM 82 C CG . TYR A 1 11 ? -5.787 3.798 0.460 1.00 5.58 ? 31 TYR A CG 1 ATOM 83 C CD1 . TYR A 1 11 ? -7.109 4.314 0.370 1.00 6.02 ? 31 TYR A CD1 1 ATOM 84 C CD2 . TYR A 1 11 ? -4.748 4.700 0.621 1.00 6.63 ? 31 TYR A CD2 1 ATOM 85 C CE1 . TYR A 1 11 ? -7.370 5.668 0.471 1.00 6.57 ? 31 TYR A CE1 1 ATOM 86 C CE2 . TYR A 1 11 ? -5.014 6.061 0.715 1.00 8.09 ? 31 TYR A CE2 1 ATOM 87 C CZ . TYR A 1 11 ? -6.304 6.549 0.645 1.00 8.35 ? 31 TYR A CZ 1 ATOM 88 O OH . TYR A 1 11 ? -6.534 7.901 0.750 1.00 10.64 ? 31 TYR A OH 1 ATOM 89 N N . ILE A 1 12 ? -5.494 -0.861 0.769 1.00 4.61 ? 32 ILE A N 1 ATOM 90 C CA . ILE A 1 12 ? -5.583 -2.228 0.282 1.00 4.90 ? 32 ILE A CA 1 ATOM 91 C C . ILE A 1 12 ? -6.855 -2.881 0.876 1.00 4.66 ? 32 ILE A C 1 ATOM 92 O O . ILE A 1 12 ? -7.645 -3.514 0.166 1.00 5.54 ? 32 ILE A O 1 ATOM 93 C CB . ILE A 1 12 ? -4.327 -3.048 0.591 1.00 5.07 ? 32 ILE A CB 1 ATOM 94 C CG1 . ILE A 1 12 ? -3.142 -2.499 -0.210 1.00 5.15 ? 32 ILE A CG1 1 ATOM 95 C CG2 . ILE A 1 12 ? -4.535 -4.515 0.290 1.00 4.94 ? 32 ILE A CG2 1 ATOM 96 C CD1 . ILE A 1 12 ? -1.793 -2.991 0.294 1.00 6.24 ? 32 ILE A CD1 1 ATOM 97 N N . ALA A 1 13 ? -7.023 -2.760 2.188 1.00 4.79 ? 33 ALA A N 1 ATOM 98 C CA . ALA A 1 13 ? -8.203 -3.372 2.810 1.00 4.69 ? 33 ALA A CA 1 ATOM 99 C C . ALA A 1 13 ? -9.496 -2.829 2.224 1.00 4.84 ? 33 ALA A C 1 ATOM 100 O O . ALA A 1 13 ? -10.432 -3.601 1.959 1.00 5.26 ? 33 ALA A O 1 ATOM 101 C CB . ALA A 1 13 ? -8.185 -3.195 4.294 1.00 4.70 ? 33 ALA A CB 1 ATOM 102 N N . GLN A 1 14 ? -9.564 -1.510 2.003 1.00 5.07 ? 34 GLN A N 1 ATOM 103 C CA . GLN A 1 14 ? -10.791 -0.938 1.398 1.00 5.13 ? 34 GLN A CA 1 ATOM 104 C C . GLN A 1 14 ? -11.105 -1.583 0.073 1.00 5.48 ? 34 GLN A C 1 ATOM 105 O O . GLN A 1 14 ? -12.273 -1.719 -0.279 1.00 6.29 ? 34 GLN A O 1 ATOM 106 C CB . GLN A 1 14 ? -10.652 0.554 1.177 1.00 5.61 ? 34 GLN A CB 1 ATOM 107 C CG . GLN A 1 14 ? -10.526 1.389 2.452 1.00 5.75 ? 34 GLN A CG 1 ATOM 108 C CD . GLN A 1 14 ? -10.425 2.900 2.240 1.00 6.02 ? 34 GLN A CD 1 ATOM 109 O OE1 . GLN A 1 14 ? -10.114 3.634 3.177 1.00 7.40 ? 34 GLN A OE1 1 ATOM 110 N NE2 . GLN A 1 14 ? -10.647 3.372 1.026 1.00 7.76 ? 34 GLN A NE2 1 ATOM 111 N N . SER A 1 15 ? -10.089 -1.957 -0.708 1.00 5.90 ? 35 SER A N 1 ATOM 112 C CA . SER A 1 15 ? -10.319 -2.540 -2.020 1.00 6.44 ? 35 SER A CA 1 ATOM 113 C C . SER A 1 15 ? -10.812 -3.993 -1.992 1.00 6.03 ? 35 SER A C 1 ATOM 114 O O . SER A 1 15 ? -11.291 -4.484 -3.026 1.00 8.12 ? 35 SER A O 1 ATOM 115 C CB . SER A 1 15 ? -9.011 -2.433 -2.838 1.00 7.38 ? 35 SER A CB 1 ATOM 116 O OG . SER A 1 15 ? -8.718 -1.075 -3.108 1.00 11.06 ? 35 SER A OG 1 ATOM 117 N N . PHE A 1 16 ? -10.669 -4.682 -0.861 1.00 5.92 ? 36 PHE A N 1 ATOM 118 C CA . PHE A 1 16 ? -11.024 -6.101 -0.769 1.00 6.84 ? 36 PHE A CA 1 ATOM 119 C C . PHE A 1 16 ? -12.165 -6.442 0.166 1.00 6.88 ? 36 PHE A C 1 ATOM 120 O O . PHE A 1 16 ? -12.688 -7.539 0.065 1.00 8.78 ? 36 PHE A O 1 ATOM 121 C CB . PHE A 1 16 ? -9.767 -6.948 -0.487 1.00 6.63 ? 36 PHE A CB 1 ATOM 122 C CG . PHE A 1 16 ? -8.836 -7.005 -1.653 1.00 6.05 ? 36 PHE A CG 1 ATOM 123 C CD1 . PHE A 1 16 ? -9.168 -7.701 -2.809 1.00 8.00 ? 36 PHE A CD1 1 ATOM 124 C CD2 . PHE A 1 16 ? -7.637 -6.288 -1.659 1.00 6.10 ? 36 PHE A CD2 1 ATOM 125 C CE1 . PHE A 1 16 ? -8.324 -7.709 -3.926 1.00 8.93 ? 36 PHE A CE1 1 ATOM 126 C CE2 . PHE A 1 16 ? -6.798 -6.297 -2.766 1.00 6.73 ? 36 PHE A CE2 1 ATOM 127 C CZ . PHE A 1 16 ? -7.137 -7.010 -3.896 1.00 7.35 ? 36 PHE A CZ 1 ATOM 128 N N . VAL A 1 17 ? -12.582 -5.524 1.036 1.00 5.94 ? 37 VAL A N 1 ATOM 129 C CA . VAL A 1 17 ? -13.753 -5.806 1.884 1.00 5.62 ? 37 VAL A CA 1 ATOM 130 C C . VAL A 1 17 ? -15.011 -5.924 1.048 1.00 7.04 ? 37 VAL A C 1 ATOM 131 O O . VAL A 1 17 ? -15.130 -5.323 -0.016 1.00 8.69 ? 37 VAL A O 1 ATOM 132 C CB . VAL A 1 17 ? -13.937 -4.779 2.992 1.00 5.71 ? 37 VAL A CB 1 ATOM 133 C CG1 . VAL A 1 17 ? -12.837 -4.868 4.035 1.00 5.68 ? 37 VAL A CG1 1 ATOM 134 C CG2 . VAL A 1 17 ? -14.141 -3.387 2.469 1.00 6.25 ? 37 VAL A CG2 1 ATOM 135 N N . ALA A 1 18 ? -15.961 -6.711 1.544 1.00 7.15 ? 38 ALA A N 1 ATOM 136 C CA . ALA A 1 18 ? -17.296 -6.731 0.968 1.00 8.02 ? 38 ALA A CA 1 ATOM 137 C C . ALA A 1 18 ? -18.021 -5.408 1.201 1.00 7.69 ? 38 ALA A C 1 ATOM 138 O O . ALA A 1 18 ? -17.730 -4.688 2.175 1.00 7.25 ? 38 ALA A O 1 ATOM 139 C CB . ALA A 1 18 ? -18.126 -7.855 1.608 1.00 8.61 ? 38 ALA A CB 1 ATOM 140 N N . SER A 1 19 ? -19.015 -5.112 0.363 1.00 8.80 ? 39 SER A N 1 ATOM 141 C CA . SER A 1 19 ? -19.786 -3.892 0.551 1.00 8.75 ? 39 SER A CA 1 ATOM 142 C C . SER A 1 19 ? -20.456 -3.773 1.930 1.00 7.61 ? 39 SER A C 1 ATOM 143 O O . SER A 1 19 ? -20.442 -2.691 2.537 1.00 8.12 ? 39 SER A O 1 ATOM 144 C CB A SER A 1 19 ? -20.820 -3.752 -0.536 0.70 10.87 ? 39 SER A CB 1 ATOM 145 C CB B SER A 1 19 ? -20.926 -3.795 -0.496 0.30 8.25 ? 39 SER A CB 1 ATOM 146 O OG A SER A 1 19 ? -21.416 -2.482 -0.457 0.70 12.39 ? 39 SER A OG 1 ATOM 147 O OG B SER A 1 19 ? -22.115 -4.539 -0.146 0.30 8.65 ? 39 SER A OG 1 ATOM 148 N N . SER A 1 20 ? -20.983 -4.880 2.458 1.00 8.02 ? 40 SER A N 1 ATOM 149 C CA . SER A 1 20 ? -21.613 -4.782 3.765 1.00 8.30 ? 40 SER A CA 1 ATOM 150 C C . SER A 1 20 ? -20.584 -4.500 4.842 1.00 6.89 ? 40 SER A C 1 ATOM 151 O O . SER A 1 20 ? -20.908 -3.879 5.841 1.00 8.04 ? 40 SER A O 1 ATOM 152 C CB A SER A 1 20 ? -22.362 -6.078 4.118 0.50 10.02 ? 40 SER A CB 1 ATOM 153 C CB B SER A 1 20 ? -22.448 -6.009 4.044 0.50 9.30 ? 40 SER A CB 1 ATOM 154 O OG A SER A 1 20 ? -21.563 -7.248 3.995 0.50 10.99 ? 40 SER A OG 1 ATOM 155 O OG B SER A 1 20 ? -23.607 -5.938 3.217 0.50 11.44 ? 40 SER A OG 1 ATOM 156 N N . THR A 1 21 ? -19.336 -4.945 4.636 1.00 6.67 ? 41 THR A N 1 ATOM 157 C CA . THR A 1 21 ? -18.260 -4.636 5.550 1.00 6.37 ? 41 THR A CA 1 ATOM 158 C C . THR A 1 21 ? -17.913 -3.161 5.488 1.00 5.41 ? 41 THR A C 1 ATOM 159 O O . THR A 1 21 ? -17.719 -2.521 6.545 1.00 5.95 ? 41 THR A O 1 ATOM 160 C CB . THR A 1 21 ? -17.043 -5.506 5.229 1.00 6.51 ? 41 THR A CB 1 ATOM 161 O OG1 . THR A 1 21 ? -17.470 -6.871 5.273 1.00 7.44 ? 41 THR A OG1 1 ATOM 162 C CG2 . THR A 1 21 ? -15.911 -5.262 6.193 1.00 6.01 ? 41 THR A CG2 1 ATOM 163 N N . GLU A 1 22 ? -17.787 -2.613 4.279 1.00 5.79 ? 42 GLU A N 1 ATOM 164 C CA . GLU A 1 22 ? -17.614 -1.202 4.117 1.00 5.88 ? 42 GLU A CA 1 ATOM 165 C C . GLU A 1 22 ? -18.666 -0.409 4.917 1.00 6.07 ? 42 GLU A C 1 ATOM 166 O O . GLU A 1 22 ? -18.337 0.503 5.679 1.00 6.61 ? 42 GLU A O 1 ATOM 167 C CB . GLU A 1 22 ? -17.637 -0.843 2.623 1.00 6.69 ? 42 GLU A CB 1 ATOM 168 C CG . GLU A 1 22 ? -17.631 0.638 2.361 1.00 7.15 ? 42 GLU A CG 1 ATOM 169 C CD . GLU A 1 22 ? -17.710 0.986 0.882 1.00 8.30 ? 42 GLU A CD 1 ATOM 170 O OE1 . GLU A 1 22 ? -17.727 0.080 0.006 1.00 10.39 ? 42 GLU A OE1 1 ATOM 171 O OE2 . GLU A 1 22 ? -17.794 2.180 0.603 1.00 10.85 ? 42 GLU A OE2 1 ATOM 172 N N . SER A 1 23 ? -19.937 -0.749 4.739 1.00 6.60 ? 43 SER A N 1 ATOM 173 C CA A SER A 1 23 ? -21.014 -0.035 5.430 0.80 6.98 ? 43 SER A CA 1 ATOM 174 C CA B SER A 1 23 ? -20.951 0.054 5.414 0.20 6.63 ? 43 SER A CA 1 ATOM 175 C C . SER A 1 23 ? -20.886 -0.165 6.939 1.00 6.50 ? 43 SER A C 1 ATOM 176 O O . SER A 1 23 ? -21.044 0.806 7.685 1.00 7.08 ? 43 SER A O 1 ATOM 177 C CB A SER A 1 23 ? -22.403 -0.596 5.062 0.80 8.43 ? 43 SER A CB 1 ATOM 178 C CB B SER A 1 23 ? -22.353 -0.153 4.833 0.20 7.04 ? 43 SER A CB 1 ATOM 179 O OG A SER A 1 23 ? -22.651 -0.490 3.702 0.80 11.17 ? 43 SER A OG 1 ATOM 180 O OG B SER A 1 23 ? -22.619 -1.523 4.685 0.20 7.53 ? 43 SER A OG 1 ATOM 181 N N . PHE A 1 24 ? -20.614 -1.390 7.413 1.00 6.48 ? 44 PHE A N 1 ATOM 182 C CA . PHE A 1 24 ? -20.433 -1.646 8.846 1.00 6.88 ? 44 PHE A CA 1 ATOM 183 C C . PHE A 1 24 ? -19.355 -0.717 9.444 1.00 6.20 ? 44 PHE A C 1 ATOM 184 O O . PHE A 1 24 ? -19.523 -0.120 10.503 1.00 6.50 ? 44 PHE A O 1 ATOM 185 C CB . PHE A 1 24 ? -20.062 -3.118 9.029 1.00 6.85 ? 44 PHE A CB 1 ATOM 186 C CG . PHE A 1 24 ? -19.785 -3.510 10.459 1.00 6.94 ? 44 PHE A CG 1 ATOM 187 C CD1 . PHE A 1 24 ? -20.795 -3.953 11.309 1.00 7.57 ? 44 PHE A CD1 1 ATOM 188 C CD2 . PHE A 1 24 ? -18.459 -3.497 10.957 1.00 7.39 ? 44 PHE A CD2 1 ATOM 189 C CE1 . PHE A 1 24 ? -20.521 -4.355 12.611 1.00 8.30 ? 44 PHE A CE1 1 ATOM 190 C CE2 . PHE A 1 24 ? -18.183 -3.928 12.239 1.00 7.79 ? 44 PHE A CE2 1 ATOM 191 C CZ . PHE A 1 24 ? -19.206 -4.346 13.073 1.00 8.21 ? 44 PHE A CZ 1 ATOM 192 N N . CYS A 1 25 ? -18.232 -0.616 8.747 1.00 5.93 ? 45 CYS A N 1 ATOM 193 C CA . CYS A 1 25 ? -17.093 0.220 9.196 1.00 6.33 ? 45 CYS A CA 1 ATOM 194 C C . CYS A 1 25 ? -17.397 1.702 9.109 1.00 5.97 ? 45 CYS A C 1 ATOM 195 O O . CYS A 1 25 ? -17.113 2.451 10.049 1.00 6.50 ? 45 CYS A O 1 ATOM 196 C CB . CYS A 1 25 ? -15.842 -0.103 8.404 1.00 6.85 ? 45 CYS A CB 1 ATOM 197 S SG . CYS A 1 25 ? -15.151 -1.737 8.695 1.00 7.47 ? 45 CYS A SG 1 ATOM 198 N N . GLN A 1 26 ? -17.979 2.129 7.994 1.00 6.37 ? 46 GLN A N 1 ATOM 199 C CA . GLN A 1 26 ? -18.308 3.534 7.827 1.00 7.07 ? 46 GLN A CA 1 ATOM 200 C C . GLN A 1 26 ? -19.298 3.990 8.901 1.00 7.14 ? 46 GLN A C 1 ATOM 201 O O . GLN A 1 26 ? -19.211 5.113 9.402 1.00 8.15 ? 46 GLN A O 1 ATOM 202 C CB . GLN A 1 26 ? -18.903 3.788 6.428 1.00 6.94 ? 46 GLN A CB 1 ATOM 203 C CG . GLN A 1 26 ? -17.833 3.669 5.360 1.00 7.23 ? 46 GLN A CG 1 ATOM 204 C CD . GLN A 1 26 ? -18.373 3.732 3.964 1.00 8.83 ? 46 GLN A CD 1 ATOM 205 O OE1 . GLN A 1 26 ? -19.583 3.534 3.719 1.00 10.55 ? 46 GLN A OE1 1 ATOM 206 N NE2 . GLN A 1 26 ? -17.493 3.981 3.003 1.00 11.26 ? 46 GLN A NE2 1 ATOM 207 N N . ASN A 1 27 ? -20.244 3.122 9.258 1.00 6.86 ? 47 ASN A N 1 ATOM 208 C CA . ASN A 1 27 ? -21.206 3.478 10.277 1.00 7.62 ? 47 ASN A CA 1 ATOM 209 C C . ASN A 1 27 ? -20.535 3.698 11.639 1.00 7.71 ? 47 ASN A C 1 ATOM 210 O O . ASN A 1 27 ? -20.881 4.603 12.373 1.00 9.99 ? 47 ASN A O 1 ATOM 211 C CB . ASN A 1 27 ? -22.228 2.344 10.367 1.00 8.13 ? 47 ASN A CB 1 ATOM 212 C CG . ASN A 1 27 ? -23.348 2.610 11.357 1.00 9.05 ? 47 ASN A CG 1 ATOM 213 O OD1 . ASN A 1 27 ? -24.148 3.539 11.171 1.00 10.86 ? 47 ASN A OD1 1 ATOM 214 N ND2 . ASN A 1 27 ? -23.469 1.758 12.356 1.00 9.12 ? 47 ASN A ND2 1 ATOM 215 N N . ILE A 1 28 ? -19.591 2.847 11.989 1.00 6.76 ? 48 ILE A N 1 ATOM 216 C CA . ILE A 1 28 ? -18.846 3.028 13.233 1.00 7.22 ? 48 ILE A CA 1 ATOM 217 C C . ILE A 1 28 ? -17.986 4.297 13.205 1.00 7.14 ? 48 ILE A C 1 ATOM 218 O O . ILE A 1 28 ? -17.927 5.028 14.201 1.00 8.72 ? 48 ILE A O 1 ATOM 219 C CB . ILE A 1 28 ? -18.007 1.784 13.541 1.00 7.24 ? 48 ILE A CB 1 ATOM 220 C CG1 . ILE A 1 28 ? -18.923 0.633 13.957 1.00 7.88 ? 48 ILE A CG1 1 ATOM 221 C CG2 . ILE A 1 28 ? -16.982 2.073 14.632 1.00 7.60 ? 48 ILE A CG2 1 ATOM 222 C CD1 . ILE A 1 28 ? -18.264 -0.723 13.911 1.00 9.13 ? 48 ILE A CD1 1 ATOM 223 N N . LEU A 1 29 ? -17.297 4.517 12.085 1.00 7.42 ? 49 LEU A N 1 ATOM 224 C CA . LEU A 1 29 ? -16.337 5.595 12.004 1.00 8.41 ? 49 LEU A CA 1 ATOM 225 C C . LEU A 1 29 ? -16.962 6.949 11.783 1.00 9.57 ? 49 LEU A C 1 ATOM 226 O O . LEU A 1 29 ? -16.315 7.962 12.015 1.00 11.42 ? 49 LEU A O 1 ATOM 227 C CB . LEU A 1 29 ? -15.367 5.308 10.852 1.00 8.77 ? 49 LEU A CB 1 ATOM 228 C CG . LEU A 1 29 ? -14.450 4.084 11.075 1.00 8.33 ? 49 LEU A CG 1 ATOM 229 C CD1 . LEU A 1 29 ? -13.634 3.748 9.836 1.00 10.34 ? 49 LEU A CD1 1 ATOM 230 C CD2 . LEU A 1 29 ? -13.526 4.202 12.294 1.00 9.39 ? 49 LEU A CD2 1 ATOM 231 N N . GLY A 1 30 ? -18.221 7.002 11.329 1.00 9.92 ? 50 GLY A N 1 ATOM 232 C CA . GLY A 1 30 ? -18.847 8.286 11.006 1.00 12.41 ? 50 GLY A CA 1 ATOM 233 C C . GLY A 1 30 ? -18.169 8.958 9.806 1.00 12.86 ? 50 GLY A C 1 ATOM 234 O O . GLY A 1 30 ? -18.091 10.187 9.760 1.00 15.74 ? 50 GLY A O 1 ATOM 235 N N . ASP A 1 31 ? -17.738 8.149 8.834 1.00 12.66 ? 51 ASP A N 1 ATOM 236 C CA . ASP A 1 31 ? -16.984 8.592 7.645 1.00 11.48 ? 51 ASP A CA 1 ATOM 237 C C . ASP A 1 31 ? -17.352 7.667 6.489 1.00 10.87 ? 51 ASP A C 1 ATOM 238 O O . ASP A 1 31 ? -17.099 6.486 6.572 1.00 11.24 ? 51 ASP A O 1 ATOM 239 C CB . ASP A 1 31 ? -15.476 8.565 8.006 1.00 11.56 ? 51 ASP A CB 1 ATOM 240 C CG . ASP A 1 31 ? -14.521 8.977 6.868 1.00 11.80 ? 51 ASP A CG 1 ATOM 241 O OD1 . ASP A 1 31 ? -14.876 8.972 5.704 1.00 16.03 ? 51 ASP A OD1 1 ATOM 242 O OD2 . ASP A 1 31 ? -13.317 9.203 7.152 1.00 13.23 ? 51 ASP A OD2 1 ATOM 243 N N . ASP A 1 32 ? -17.944 8.209 5.413 1.00 13.54 ? 52 ASP A N 1 ATOM 244 C CA A ASP A 1 32 ? -18.187 7.395 4.197 0.60 15.36 ? 52 ASP A CA 1 ATOM 245 C CA B ASP A 1 32 ? -18.238 7.433 4.194 0.40 16.04 ? 52 ASP A CA 1 ATOM 246 C C . ASP A 1 32 ? -17.423 7.910 2.992 1.00 13.91 ? 52 ASP A C 1 ATOM 247 O O . ASP A 1 32 ? -17.802 7.664 1.836 1.00 15.99 ? 52 ASP A O 1 ATOM 248 C CB A ASP A 1 32 ? -19.675 7.262 3.883 0.60 16.46 ? 52 ASP A CB 1 ATOM 249 C CB B ASP A 1 32 ? -19.735 7.475 3.887 0.40 18.58 ? 52 ASP A CB 1 ATOM 250 C CG A ASP A 1 32 ? -20.309 8.575 3.497 0.60 18.82 ? 52 ASP A CG 1 ATOM 251 C CG B ASP A 1 32 ? -20.258 8.881 3.750 0.40 20.93 ? 52 ASP A CG 1 ATOM 252 O OD1 A ASP A 1 32 ? -19.597 9.605 3.474 0.60 16.70 ? 52 ASP A OD1 1 ATOM 253 O OD1 B ASP A 1 32 ? -20.166 9.440 2.638 0.40 22.69 ? 52 ASP A OD1 1 ATOM 254 O OD2 A ASP A 1 32 ? -21.529 8.572 3.206 0.60 21.61 ? 52 ASP A OD2 1 ATOM 255 O OD2 B ASP A 1 32 ? -20.753 9.423 4.759 0.40 24.55 ? 52 ASP A OD2 1 ATOM 256 N N . SER A 1 33 ? -16.317 8.572 3.281 1.00 11.65 ? 53 SER A N 1 ATOM 257 C CA . SER A 1 33 ? -15.447 9.019 2.244 1.00 13.42 ? 53 SER A CA 1 ATOM 258 C C . SER A 1 33 ? -14.705 7.868 1.592 1.00 12.16 ? 53 SER A C 1 ATOM 259 O O . SER A 1 33 ? -14.684 6.727 2.076 1.00 13.02 ? 53 SER A O 1 ATOM 260 C CB . SER A 1 33 ? -14.433 9.999 2.805 1.00 11.18 ? 53 SER A CB 1 ATOM 261 O OG . SER A 1 33 ? -13.390 9.321 3.492 1.00 10.72 ? 53 SER A OG 1 ATOM 262 N N . THR A 1 34 ? -14.055 8.175 0.483 1.00 12.43 ? 54 THR A N 1 ATOM 263 C CA A THR A 1 34 ? -13.155 7.326 -0.308 0.50 11.62 ? 54 THR A CA 1 ATOM 264 C CA B THR A 1 34 ? -13.365 7.047 -0.118 0.50 12.10 ? 54 THR A CA 1 ATOM 265 C C . THR A 1 34 ? -11.964 6.853 0.530 1.00 9.98 ? 54 THR A C 1 ATOM 266 O O . THR A 1 34 ? -11.192 6.012 0.082 1.00 10.84 ? 54 THR A O 1 ATOM 267 C CB A THR A 1 34 ? -12.593 8.070 -1.577 0.50 11.71 ? 54 THR A CB 1 ATOM 268 C CB B THR A 1 34 ? -13.304 7.206 -1.617 0.50 11.03 ? 54 THR A CB 1 ATOM 269 O OG1 A THR A 1 34 ? -11.953 9.296 -1.209 0.50 13.37 ? 54 THR A OG1 1 ATOM 270 O OG1 B THR A 1 34 ? -12.638 8.436 -1.844 0.50 13.15 ? 54 THR A OG1 1 ATOM 271 C CG2 A THR A 1 34 ? -13.672 8.362 -2.632 0.50 11.85 ? 54 THR A CG2 1 ATOM 272 C CG2 B THR A 1 34 ? -14.699 7.241 -2.240 0.50 11.74 ? 54 THR A CG2 1 ATOM 273 N N . SER A 1 35 ? -11.713 7.505 1.674 1.00 9.53 ? 55 SER A N 1 ATOM 274 C CA . SER A 1 35 ? -10.567 7.219 2.516 1.00 8.19 ? 55 SER A CA 1 ATOM 275 C C . SER A 1 35 ? -10.999 6.831 3.936 1.00 7.22 ? 55 SER A C 1 ATOM 276 O O . SER A 1 35 ? -10.259 7.031 4.900 1.00 7.47 ? 55 SER A O 1 ATOM 277 C CB . SER A 1 35 ? -9.601 8.377 2.534 1.00 9.90 ? 55 SER A CB 1 ATOM 278 O OG . SER A 1 35 ? -9.114 8.572 1.226 1.00 11.15 ? 55 SER A OG 1 ATOM 279 N N . TYR A 1 36 ? -12.163 6.214 4.113 1.00 7.59 ? 56 TYR A N 1 ATOM 280 C CA . TYR A 1 36 ? -12.654 5.964 5.446 1.00 7.40 ? 56 TYR A CA 1 ATOM 281 C C . TYR A 1 36 ? -11.727 5.152 6.357 1.00 6.80 ? 56 TYR A C 1 ATOM 282 O O . TYR A 1 36 ? -11.656 5.469 7.537 1.00 8.07 ? 56 TYR A O 1 ATOM 283 C CB . TYR A 1 36 ? -14.072 5.357 5.381 1.00 7.81 ? 56 TYR A CB 1 ATOM 284 C CG . TYR A 1 36 ? -14.150 3.943 4.843 1.00 6.94 ? 56 TYR A CG 1 ATOM 285 C CD1 . TYR A 1 36 ? -14.099 3.676 3.486 1.00 7.58 ? 56 TYR A CD1 1 ATOM 286 C CD2 . TYR A 1 36 ? -14.308 2.854 5.702 1.00 6.74 ? 56 TYR A CD2 1 ATOM 287 C CE1 . TYR A 1 36 ? -14.141 2.385 2.976 1.00 7.44 ? 56 TYR A CE1 1 ATOM 288 C CE2 . TYR A 1 36 ? -14.370 1.557 5.214 1.00 6.22 ? 56 TYR A CE2 1 ATOM 289 C CZ . TYR A 1 36 ? -14.250 1.309 3.866 1.00 6.10 ? 56 TYR A CZ 1 ATOM 290 O OH . TYR A 1 36 ? -14.309 0.018 3.433 1.00 7.12 ? 56 TYR A OH 1 ATOM 291 N N . LEU A 1 37 ? -11.040 4.134 5.839 1.00 5.77 ? 57 LEU A N 1 ATOM 292 C CA . LEU A 1 37 ? -10.049 3.440 6.679 1.00 5.90 ? 57 LEU A CA 1 ATOM 293 C C . LEU A 1 37 ? -8.722 4.179 6.685 1.00 5.66 ? 57 LEU A C 1 ATOM 294 O O . LEU A 1 37 ? -8.094 4.261 7.748 1.00 5.84 ? 57 LEU A O 1 ATOM 295 C CB . LEU A 1 37 ? -9.832 1.993 6.244 1.00 5.66 ? 57 LEU A CB 1 ATOM 296 C CG . LEU A 1 37 ? -11.039 1.067 6.243 1.00 6.10 ? 57 LEU A CG 1 ATOM 297 C CD1 . LEU A 1 37 ? -10.596 -0.332 5.847 1.00 6.95 ? 57 LEU A CD1 1 ATOM 298 C CD2 . LEU A 1 37 ? -11.713 1.061 7.603 1.00 6.26 ? 57 LEU A CD2 1 ATOM 299 N N . ALA A 1 38 ? -8.295 4.710 5.544 1.00 5.77 ? 58 ALA A N 1 ATOM 300 C CA . ALA A 1 38 ? -6.979 5.391 5.508 1.00 6.12 ? 58 ALA A CA 1 ATOM 301 C C . ALA A 1 38 ? -6.955 6.589 6.469 1.00 6.12 ? 58 ALA A C 1 ATOM 302 O O . ALA A 1 38 ? -5.905 6.868 7.061 1.00 7.79 ? 58 ALA A O 1 ATOM 303 C CB . ALA A 1 38 ? -6.630 5.788 4.098 1.00 7.19 ? 58 ALA A CB 1 ATOM 304 N N . ASN A 1 39 ? -8.092 7.280 6.635 1.00 6.48 ? 59 ASN A N 1 ATOM 305 C CA . ASN A 1 39 ? -8.194 8.461 7.492 1.00 7.17 ? 59 ASN A CA 1 ATOM 306 C C . ASN A 1 39 ? -7.992 8.189 8.961 1.00 6.26 ? 59 ASN A C 1 ATOM 307 O O . ASN A 1 39 ? -7.751 9.133 9.711 1.00 8.44 ? 59 ASN A O 1 ATOM 308 C CB . ASN A 1 39 ? -9.586 9.169 7.334 1.00 8.16 ? 59 ASN A CB 1 ATOM 309 C CG . ASN A 1 39 ? -9.719 9.943 6.071 1.00 8.85 ? 59 ASN A CG 1 ATOM 310 O OD1 . ASN A 1 39 ? -8.736 10.318 5.461 1.00 10.49 ? 59 ASN A OD1 1 ATOM 311 N ND2 . ASN A 1 39 ? -10.954 10.197 5.671 1.00 9.67 ? 59 ASN A ND2 1 ATOM 312 N N . VAL A 1 40 ? -8.073 6.915 9.367 1.00 6.07 ? 60 VAL A N 1 ATOM 313 C CA . VAL A 1 40 ? -7.911 6.540 10.750 1.00 6.32 ? 60 VAL A CA 1 ATOM 314 C C . VAL A 1 40 ? -6.723 5.598 10.948 1.00 5.39 ? 60 VAL A C 1 ATOM 315 O O . VAL A 1 40 ? -6.511 5.156 12.073 1.00 6.29 ? 60 VAL A O 1 ATOM 316 C CB . VAL A 1 40 ? -9.204 5.908 11.361 1.00 7.82 ? 60 VAL A CB 1 ATOM 317 C CG1 . VAL A 1 40 ? -10.287 6.944 11.403 1.00 10.14 ? 60 VAL A CG1 1 ATOM 318 C CG2 . VAL A 1 40 ? -9.605 4.623 10.669 1.00 8.33 ? 60 VAL A CG2 1 ATOM 319 N N . ALA A 1 41 ? -5.972 5.291 9.881 1.00 5.75 ? 61 ALA A N 1 ATOM 320 C CA . ALA A 1 41 ? -4.982 4.216 9.945 1.00 5.64 ? 61 ALA A CA 1 ATOM 321 C C . ALA A 1 41 ? -3.804 4.504 10.868 1.00 5.31 ? 61 ALA A C 1 ATOM 322 O O . ALA A 1 41 ? -3.229 3.570 11.421 1.00 5.93 ? 61 ALA A O 1 ATOM 323 C CB . ALA A 1 41 ? -4.482 3.856 8.565 1.00 7.58 ? 61 ALA A CB 1 ATOM 324 N N A THR A 1 42 ? -3.456 5.777 10.979 0.50 6.28 ? 62 THR A N 1 ATOM 325 N N B THR A 1 42 ? -3.428 5.774 10.988 0.50 6.54 ? 62 THR A N 1 ATOM 326 C CA A THR A 1 42 ? -2.293 6.171 11.746 0.50 6.58 ? 62 THR A CA 1 ATOM 327 C CA B THR A 1 42 ? -2.290 6.122 11.839 0.50 7.26 ? 62 THR A CA 1 ATOM 328 C C A THR A 1 42 ? -2.699 6.685 13.150 0.50 6.62 ? 62 THR A C 1 ATOM 329 C C B THR A 1 42 ? -2.709 6.589 13.216 0.50 6.74 ? 62 THR A C 1 ATOM 330 O O A THR A 1 42 ? -1.849 6.923 13.999 0.50 8.00 ? 62 THR A O 1 ATOM 331 O O B THR A 1 42 ? -1.874 6.721 14.104 0.50 8.22 ? 62 THR A O 1 ATOM 332 C CB A THR A 1 42 ? -1.447 7.143 10.897 0.50 6.14 ? 62 THR A CB 1 ATOM 333 C CB B THR A 1 42 ? -1.408 7.206 11.227 0.50 9.29 ? 62 THR A CB 1 ATOM 334 O OG1 A THR A 1 42 ? -1.137 6.436 9.688 0.50 6.87 ? 62 THR A OG1 1 ATOM 335 O OG1 B THR A 1 42 ? -2.175 8.380 11.002 0.50 13.06 ? 62 THR A OG1 1 ATOM 336 C CG2 A THR A 1 42 ? -0.145 7.537 11.624 0.50 6.02 ? 62 THR A CG2 1 ATOM 337 C CG2 B THR A 1 42 ? -0.855 6.658 9.986 0.50 8.43 ? 62 THR A CG2 1 ATOM 338 N N . TRP A 1 43 ? -4.009 6.827 13.415 1.00 6.90 ? 63 TRP A N 1 ATOM 339 C CA . TRP A 1 43 ? -4.528 7.401 14.654 1.00 6.50 ? 63 TRP A CA 1 ATOM 340 C C . TRP A 1 43 ? -3.908 6.796 15.910 1.00 5.21 ? 63 TRP A C 1 ATOM 341 O O . TRP A 1 43 ? -3.541 7.504 16.849 1.00 6.51 ? 63 TRP A O 1 ATOM 342 C CB . TRP A 1 43 ? -6.063 7.263 14.736 1.00 7.13 ? 63 TRP A CB 1 ATOM 343 C CG . TRP A 1 43 ? -6.621 7.593 16.094 1.00 8.14 ? 63 TRP A CG 1 ATOM 344 C CD1 . TRP A 1 43 ? -6.877 8.813 16.618 1.00 10.84 ? 63 TRP A CD1 1 ATOM 345 C CD2 . TRP A 1 43 ? -6.915 6.651 17.136 1.00 7.32 ? 63 TRP A CD2 1 ATOM 346 N NE1 . TRP A 1 43 ? -7.352 8.694 17.902 1.00 13.94 ? 63 TRP A NE1 1 ATOM 347 C CE2 . TRP A 1 43 ? -7.380 7.364 18.238 1.00 9.62 ? 63 TRP A CE2 1 ATOM 348 C CE3 . TRP A 1 43 ? -6.824 5.257 17.240 1.00 7.19 ? 63 TRP A CE3 1 ATOM 349 C CZ2 . TRP A 1 43 ? -7.785 6.724 19.425 1.00 11.08 ? 63 TRP A CZ2 1 ATOM 350 C CZ3 . TRP A 1 43 ? -7.242 4.615 18.429 1.00 7.69 ? 63 TRP A CZ3 1 ATOM 351 C CH2 . TRP A 1 43 ? -7.716 5.353 19.504 1.00 10.04 ? 63 TRP A CH2 1 ATOM 352 N N . ALA A 1 44 ? -3.810 5.473 15.961 1.00 4.94 ? 64 ALA A N 1 ATOM 353 C CA . ALA A 1 44 ? -3.364 4.832 17.186 1.00 4.64 ? 64 ALA A CA 1 ATOM 354 C C . ALA A 1 44 ? -1.921 5.293 17.576 1.00 4.57 ? 64 ALA A C 1 ATOM 355 O O . ALA A 1 44 ? -1.605 5.326 18.771 1.00 4.72 ? 64 ALA A O 1 ATOM 356 C CB . ALA A 1 44 ? -3.395 3.320 17.048 1.00 4.65 ? 64 ALA A CB 1 ATOM 357 N N . ASP A 1 45 ? -1.090 5.638 16.601 1.00 4.88 ? 65 ASP A N 1 ATOM 358 C CA . ASP A 1 45 ? 0.270 6.102 16.902 1.00 5.20 ? 65 ASP A CA 1 ATOM 359 C C . ASP A 1 45 ? 0.309 7.527 17.446 1.00 5.50 ? 65 ASP A C 1 ATOM 360 O O . ASP A 1 45 ? 1.272 7.861 18.139 1.00 7.76 ? 65 ASP A O 1 ATOM 361 C CB . ASP A 1 45 ? 1.176 5.992 15.680 1.00 5.44 ? 65 ASP A CB 1 ATOM 362 C CG . ASP A 1 45 ? 1.590 4.552 15.350 1.00 4.98 ? 65 ASP A CG 1 ATOM 363 O OD1 . ASP A 1 45 ? 1.548 3.724 16.286 1.00 5.08 ? 65 ASP A OD1 1 ATOM 364 O OD2 . ASP A 1 45 ? 1.948 4.298 14.180 1.00 6.50 ? 65 ASP A OD2 1 ATOM 365 N N A THR A 1 46 ? -0.705 8.317 17.111 0.60 6.14 ? 66 THR A N 1 ATOM 366 N N B THR A 1 46 ? -0.670 8.401 17.150 0.40 6.44 ? 66 THR A N 1 ATOM 367 C CA A THR A 1 46 ? -0.825 9.649 17.556 0.60 7.87 ? 66 THR A CA 1 ATOM 368 C CA B THR A 1 46 ? -0.729 9.713 17.835 0.40 7.60 ? 66 THR A CA 1 ATOM 369 C C A THR A 1 46 ? -1.423 9.656 19.013 0.60 7.02 ? 66 THR A C 1 ATOM 370 C C B THR A 1 46 ? -1.355 9.578 19.197 0.40 6.99 ? 66 THR A C 1 ATOM 371 O O A THR A 1 46 ? -0.974 10.413 19.875 0.60 9.01 ? 66 THR A O 1 ATOM 372 O O B THR A 1 46 ? -0.912 10.197 20.174 0.40 8.44 ? 66 THR A O 1 ATOM 373 C CB A THR A 1 46 ? -1.637 10.409 16.439 0.60 8.05 ? 66 THR A CB 1 ATOM 374 C CB B THR A 1 46 ? -1.563 10.758 17.056 0.40 9.52 ? 66 THR A CB 1 ATOM 375 O OG1 A THR A 1 46 ? -1.014 10.184 15.143 0.60 9.26 ? 66 THR A OG1 1 ATOM 376 O OG1 B THR A 1 46 ? -2.957 10.423 17.052 0.40 9.08 ? 66 THR A OG1 1 ATOM 377 C CG2 A THR A 1 46 ? -1.657 11.889 16.726 0.60 9.09 ? 66 THR A CG2 1 ATOM 378 C CG2 B THR A 1 46 ? -1.153 10.802 15.635 0.40 12.21 ? 66 THR A CG2 1 ATOM 379 N N . TYR A 1 47 ? -2.413 8.778 19.247 1.00 6.50 ? 67 TYR A N 1 ATOM 380 C CA . TYR A 1 47 ? -3.119 8.645 20.501 1.00 6.64 ? 67 TYR A CA 1 ATOM 381 C C . TYR A 1 47 ? -2.286 8.061 21.650 1.00 6.02 ? 67 TYR A C 1 ATOM 382 O O . TYR A 1 47 ? -2.430 8.433 22.827 1.00 6.77 ? 67 TYR A O 1 ATOM 383 C CB . TYR A 1 47 ? -4.305 7.722 20.261 1.00 6.85 ? 67 TYR A CB 1 ATOM 384 C CG . TYR A 1 47 ? -5.146 7.377 21.464 1.00 6.99 ? 67 TYR A CG 1 ATOM 385 C CD1 . TYR A 1 47 ? -5.945 8.327 22.107 1.00 8.06 ? 67 TYR A CD1 1 ATOM 386 C CD2 . TYR A 1 47 ? -5.198 6.073 21.930 1.00 7.66 ? 67 TYR A CD2 1 ATOM 387 C CE1 . TYR A 1 47 ? -6.777 7.963 23.174 1.00 9.06 ? 67 TYR A CE1 1 ATOM 388 C CE2 . TYR A 1 47 ? -5.999 5.722 22.992 1.00 8.66 ? 67 TYR A CE2 1 ATOM 389 C CZ . TYR A 1 47 ? -6.816 6.668 23.597 1.00 9.08 ? 67 TYR A CZ 1 ATOM 390 O OH . TYR A 1 47 ? -7.594 6.269 24.674 1.00 11.72 ? 67 TYR A OH 1 ATOM 391 N N . LYS A 1 48 ? -1.402 7.119 21.312 1.00 5.39 ? 68 LYS A N 1 ATOM 392 C CA . LYS A 1 48 ? -0.690 6.396 22.341 1.00 5.04 ? 68 LYS A CA 1 ATOM 393 C C . LYS A 1 48 ? 0.263 7.267 23.156 1.00 4.69 ? 68 LYS A C 1 ATOM 394 O O . LYS A 1 48 ? 0.601 6.936 24.293 1.00 6.10 ? 68 LYS A O 1 ATOM 395 C CB . LYS A 1 48 ? 0.084 5.213 21.760 1.00 4.76 ? 68 LYS A CB 1 ATOM 396 C CG . LYS A 1 48 ? 1.308 5.570 20.908 1.00 4.66 ? 68 LYS A CG 1 ATOM 397 C CD . LYS A 1 48 ? 1.779 4.398 20.091 1.00 4.92 ? 68 LYS A CD 1 ATOM 398 C CE . LYS A 1 48 ? 3.063 4.656 19.328 1.00 5.17 ? 68 LYS A CE 1 ATOM 399 N NZ . LYS A 1 48 ? 3.421 3.506 18.475 1.00 4.81 ? 68 LYS A NZ 1 ATOM 400 N N . TYR A 1 49 ? 0.687 8.391 22.583 1.00 4.85 ? 69 TYR A N 1 ATOM 401 C CA . TYR A 1 49 ? 1.632 9.290 23.241 1.00 5.17 ? 69 TYR A CA 1 ATOM 402 C C . TYR A 1 49 ? 0.915 10.392 24.004 1.00 5.42 ? 69 TYR A C 1 ATOM 403 O O . TYR A 1 49 ? 1.317 11.548 23.960 1.00 7.38 ? 69 TYR A O 1 ATOM 404 C CB . TYR A 1 49 ? 2.594 9.862 22.208 1.00 5.44 ? 69 TYR A CB 1 ATOM 405 C CG . TYR A 1 49 ? 3.577 8.852 21.617 1.00 5.24 ? 69 TYR A CG 1 ATOM 406 C CD1 . TYR A 1 49 ? 4.496 8.199 22.423 1.00 6.15 ? 69 TYR A CD1 1 ATOM 407 C CD2 . TYR A 1 49 ? 3.601 8.589 20.277 1.00 5.59 ? 69 TYR A CD2 1 ATOM 408 C CE1 . TYR A 1 49 ? 5.431 7.329 21.905 1.00 6.31 ? 69 TYR A CE1 1 ATOM 409 C CE2 . TYR A 1 49 ? 4.533 7.717 19.742 1.00 6.55 ? 69 TYR A CE2 1 ATOM 410 C CZ . TYR A 1 49 ? 5.444 7.089 20.557 1.00 6.09 ? 69 TYR A CZ 1 ATOM 411 O OH . TYR A 1 49 ? 6.380 6.252 19.970 1.00 8.07 ? 69 TYR A OH 1 ATOM 412 N N . THR A 1 50 ? -0.120 10.005 24.760 1.00 6.05 ? 70 THR A N 1 ATOM 413 C CA . THR A 1 50 ? -0.856 10.898 25.627 1.00 6.08 ? 70 THR A CA 1 ATOM 414 C C . THR A 1 50 ? -1.150 10.169 26.936 1.00 5.40 ? 70 THR A C 1 ATOM 415 O O . THR A 1 50 ? -1.214 8.940 26.970 1.00 5.84 ? 70 THR A O 1 ATOM 416 C CB . THR A 1 50 ? -2.205 11.391 25.001 1.00 6.42 ? 70 THR A CB 1 ATOM 417 O OG1 . THR A 1 50 ? -3.089 10.285 24.787 1.00 6.49 ? 70 THR A OG1 1 ATOM 418 C CG2 . THR A 1 50 ? -1.999 12.153 23.732 1.00 7.18 ? 70 THR A CG2 1 ATOM 419 N N . ASP A 1 51 ? -1.425 10.925 27.998 1.00 5.95 ? 71 ASP A N 1 ATOM 420 C CA . ASP A 1 51 ? -1.842 10.321 29.257 1.00 5.99 ? 71 ASP A CA 1 ATOM 421 C C . ASP A 1 51 ? -3.022 9.335 29.053 1.00 6.26 ? 71 ASP A C 1 ATOM 422 O O . ASP A 1 51 ? -3.005 8.240 29.587 1.00 7.29 ? 71 ASP A O 1 ATOM 423 C CB . ASP A 1 51 ? -2.199 11.394 30.252 1.00 7.56 ? 71 ASP A CB 1 ATOM 424 C CG . ASP A 1 51 ? -2.731 10.816 31.606 1.00 9.18 ? 71 ASP A CG 1 ATOM 425 O OD1 . ASP A 1 51 ? -1.974 10.025 32.209 1.00 12.10 ? 71 ASP A OD1 1 ATOM 426 O OD2 . ASP A 1 51 ? -3.818 11.183 32.090 1.00 12.66 ? 71 ASP A OD2 1 ATOM 427 N N . ALA A 1 52 ? -4.041 9.755 28.293 1.00 5.99 ? 72 ALA A N 1 ATOM 428 C CA . ALA A 1 52 ? -5.197 8.924 28.066 1.00 6.66 ? 72 ALA A CA 1 ATOM 429 C C . ALA A 1 52 ? -4.881 7.633 27.341 1.00 5.61 ? 72 ALA A C 1 ATOM 430 O O . ALA A 1 52 ? -5.508 6.612 27.576 1.00 6.72 ? 72 ALA A O 1 ATOM 431 C CB . ALA A 1 52 ? -6.239 9.691 27.278 1.00 8.60 ? 72 ALA A CB 1 ATOM 432 N N . GLY A 1 53 ? -3.936 7.719 26.387 1.00 5.49 ? 73 GLY A N 1 ATOM 433 C CA . GLY A 1 53 ? -3.688 6.614 25.492 1.00 5.28 ? 73 GLY A CA 1 ATOM 434 C C . GLY A 1 53 ? -2.465 5.771 25.795 1.00 4.77 ? 73 GLY A C 1 ATOM 435 O O . GLY A 1 53 ? -2.236 4.765 25.082 1.00 4.93 ? 73 GLY A O 1 ATOM 436 N N . GLU A 1 54 ? -1.663 6.122 26.795 1.00 5.14 ? 74 GLU A N 1 ATOM 437 C CA . GLU A 1 54 ? -0.386 5.427 27.019 1.00 5.04 ? 74 GLU A CA 1 ATOM 438 C C . GLU A 1 54 ? -0.540 3.949 27.292 1.00 4.94 ? 74 GLU A C 1 ATOM 439 O O . GLU A 1 54 ? 0.361 3.172 26.941 1.00 5.83 ? 74 GLU A O 1 ATOM 440 C CB . GLU A 1 54 ? 0.404 6.131 28.122 1.00 5.37 ? 74 GLU A CB 1 ATOM 441 C CG . GLU A 1 54 ? 1.334 7.175 27.559 1.00 5.55 ? 74 GLU A CG 1 ATOM 442 C CD . GLU A 1 54 ? 1.697 8.308 28.488 1.00 5.13 ? 74 GLU A CD 1 ATOM 443 O OE1 . GLU A 1 54 ? 2.556 9.136 28.080 1.00 7.48 ? 74 GLU A OE1 1 ATOM 444 O OE2 . GLU A 1 54 ? 1.148 8.433 29.594 1.00 5.55 ? 74 GLU A OE2 1 ATOM 445 N N . PHE A 1 55 ? -1.664 3.537 27.902 1.00 5.25 ? 75 PHE A N 1 ATOM 446 C CA . PHE A 1 55 ? -1.909 2.103 28.133 1.00 5.33 ? 75 PHE A CA 1 ATOM 447 C C . PHE A 1 55 ? -1.823 1.300 26.849 1.00 4.41 ? 75 PHE A C 1 ATOM 448 O O . PHE A 1 55 ? -1.627 0.072 26.908 1.00 5.25 ? 75 PHE A O 1 ATOM 449 C CB . PHE A 1 55 ? -3.325 1.893 28.740 1.00 6.49 ? 75 PHE A CB 1 ATOM 450 C CG . PHE A 1 55 ? -4.467 2.122 27.739 1.00 5.95 ? 75 PHE A CG 1 ATOM 451 C CD1 . PHE A 1 55 ? -4.954 3.380 27.465 1.00 6.09 ? 75 PHE A CD1 1 ATOM 452 C CD2 . PHE A 1 55 ? -5.014 1.040 27.057 1.00 7.03 ? 75 PHE A CD2 1 ATOM 453 C CE1 . PHE A 1 55 ? -5.976 3.551 26.510 1.00 6.21 ? 75 PHE A CE1 1 ATOM 454 C CE2 . PHE A 1 55 ? -6.022 1.217 26.115 1.00 7.71 ? 75 PHE A CE2 1 ATOM 455 C CZ . PHE A 1 55 ? -6.486 2.478 25.842 1.00 6.79 ? 75 PHE A CZ 1 ATOM 456 N N . SER A 1 56 ? -2.049 1.936 25.698 1.00 4.23 ? 76 SER A N 1 ATOM 457 C CA . SER A 1 56 ? -2.084 1.239 24.443 1.00 4.43 ? 76 SER A CA 1 ATOM 458 C C . SER A 1 56 ? -0.752 1.150 23.720 1.00 4.18 ? 76 SER A C 1 ATOM 459 O O . SER A 1 56 ? -0.656 0.466 22.699 1.00 4.66 ? 76 SER A O 1 ATOM 460 C CB . SER A 1 56 ? -3.137 1.841 23.522 1.00 4.85 ? 76 SER A CB 1 ATOM 461 O OG . SER A 1 56 ? -2.810 3.134 23.025 1.00 5.24 ? 76 SER A OG 1 ATOM 462 N N . LYS A 1 57 ? 0.293 1.800 24.238 1.00 4.59 ? 77 LYS A N 1 ATOM 463 C CA . LYS A 1 57 ? 1.608 1.681 23.595 1.00 4.64 ? 77 LYS A CA 1 ATOM 464 C C . LYS A 1 57 ? 2.061 0.230 23.380 1.00 4.53 ? 77 LYS A C 1 ATOM 465 O O . LYS A 1 57 ? 2.541 -0.108 22.300 1.00 4.68 ? 77 LYS A O 1 ATOM 466 C CB . LYS A 1 57 ? 2.706 2.472 24.355 1.00 5.38 ? 77 LYS A CB 1 ATOM 467 C CG . LYS A 1 57 ? 2.501 3.980 24.283 1.00 6.28 ? 77 LYS A CG 1 ATOM 468 C CD . LYS A 1 57 ? 3.427 4.782 25.165 1.00 7.78 ? 77 LYS A CD 1 ATOM 469 C CE . LYS A 1 57 ? 4.838 4.818 24.681 1.00 7.79 ? 77 LYS A CE 1 ATOM 470 N NZ . LYS A 1 57 ? 5.699 5.655 25.549 1.00 7.73 ? 77 LYS A NZ 1 ATOM 471 N N . PRO A 1 58 ? 1.919 -0.655 24.383 1.00 4.67 ? 78 PRO A N 1 ATOM 472 C CA . PRO A 1 58 ? 2.367 -2.042 24.193 1.00 4.99 ? 78 PRO A CA 1 ATOM 473 C C . PRO A 1 58 ? 1.635 -2.795 23.101 1.00 4.49 ? 78 PRO A C 1 ATOM 474 O O . PRO A 1 58 ? 2.105 -3.814 22.605 1.00 5.00 ? 78 PRO A O 1 ATOM 475 C CB . PRO A 1 58 ? 2.138 -2.689 25.562 1.00 6.27 ? 78 PRO A CB 1 ATOM 476 C CG . PRO A 1 58 ? 2.087 -1.559 26.517 1.00 6.85 ? 78 PRO A CG 1 ATOM 477 C CD . PRO A 1 58 ? 1.450 -0.451 25.762 1.00 5.35 ? 78 PRO A CD 1 ATOM 478 N N . TYR A 1 59 ? 0.439 -2.305 22.748 1.00 4.62 ? 79 TYR A N 1 ATOM 479 C CA . TYR A 1 59 ? -0.431 -3.025 21.831 1.00 4.62 ? 79 TYR A CA 1 ATOM 480 C C . TYR A 1 59 ? 0.035 -2.998 20.388 1.00 4.45 ? 79 TYR A C 1 ATOM 481 O O . TYR A 1 59 ? -0.577 -3.604 19.513 1.00 4.94 ? 79 TYR A O 1 ATOM 482 C CB . TYR A 1 59 ? -1.853 -2.449 21.900 1.00 4.84 ? 79 TYR A CB 1 ATOM 483 C CG . TYR A 1 59 ? -2.517 -2.484 23.252 1.00 5.15 ? 79 TYR A CG 1 ATOM 484 C CD1 . TYR A 1 59 ? -2.068 -3.209 24.328 1.00 5.96 ? 79 TYR A CD1 1 ATOM 485 C CD2 . TYR A 1 59 ? -3.718 -1.823 23.428 1.00 4.96 ? 79 TYR A CD2 1 ATOM 486 C CE1 . TYR A 1 59 ? -2.729 -3.221 25.548 1.00 6.61 ? 79 TYR A CE1 1 ATOM 487 C CE2 . TYR A 1 59 ? -4.383 -1.839 24.638 1.00 6.71 ? 79 TYR A CE2 1 ATOM 488 C CZ . TYR A 1 59 ? -3.909 -2.529 25.698 1.00 6.49 ? 79 TYR A CZ 1 ATOM 489 O OH . TYR A 1 59 ? -4.630 -2.525 26.884 1.00 8.62 ? 79 TYR A OH 1 ATOM 490 N N . HIS A 1 60 ? 1.140 -2.276 20.128 1.00 4.17 ? 80 HIS A N 1 ATOM 491 C CA . HIS A 1 60 ? 1.641 -2.122 18.766 1.00 4.08 ? 80 HIS A CA 1 ATOM 492 C C . HIS A 1 60 ? 2.622 -3.225 18.362 1.00 3.61 ? 80 HIS A C 1 ATOM 493 O O . HIS A 1 60 ? 2.994 -3.295 17.190 1.00 4.44 ? 80 HIS A O 1 ATOM 494 C CB . HIS A 1 60 ? 2.225 -0.745 18.550 1.00 4.44 ? 80 HIS A CB 1 ATOM 495 C CG . HIS A 1 60 ? 1.195 0.325 18.677 1.00 4.20 ? 80 HIS A CG 1 ATOM 496 N ND1 . HIS A 1 60 ? 0.888 1.187 17.651 1.00 4.55 ? 80 HIS A ND1 1 ATOM 497 C CD2 . HIS A 1 60 ? 0.363 0.617 19.699 1.00 4.89 ? 80 HIS A CD2 1 ATOM 498 C CE1 . HIS A 1 60 ? -0.092 1.968 18.037 1.00 4.26 ? 80 HIS A CE1 1 ATOM 499 N NE2 . HIS A 1 60 ? -0.409 1.674 19.289 1.00 4.39 ? 80 HIS A NE2 1 ATOM 500 N N . PHE A 1 61 ? 3.008 -4.094 19.284 1.00 4.10 ? 81 PHE A N 1 ATOM 501 C CA . PHE A 1 61 ? 4.110 -5.038 18.998 1.00 4.20 ? 81 PHE A CA 1 ATOM 502 C C . PHE A 1 61 ? 4.012 -6.227 19.919 1.00 3.95 ? 81 PHE A C 1 ATOM 503 O O . PHE A 1 61 ? 3.267 -6.220 20.912 1.00 4.61 ? 81 PHE A O 1 ATOM 504 C CB . PHE A 1 61 ? 5.495 -4.360 19.073 1.00 4.40 ? 81 PHE A CB 1 ATOM 505 C CG . PHE A 1 61 ? 5.718 -3.650 20.352 1.00 4.47 ? 81 PHE A CG 1 ATOM 506 C CD1 . PHE A 1 61 ? 6.220 -4.313 21.471 1.00 5.50 ? 81 PHE A CD1 1 ATOM 507 C CD2 . PHE A 1 61 ? 5.452 -2.283 20.500 1.00 5.40 ? 81 PHE A CD2 1 ATOM 508 C CE1 . PHE A 1 61 ? 6.428 -3.652 22.660 1.00 6.33 ? 81 PHE A CE1 1 ATOM 509 C CE2 . PHE A 1 61 ? 5.673 -1.631 21.711 1.00 6.12 ? 81 PHE A CE2 1 ATOM 510 C CZ . PHE A 1 61 ? 6.150 -2.322 22.779 1.00 6.80 ? 81 PHE A CZ 1 ATOM 511 N N . ILE A 1 62 ? 4.829 -7.253 19.628 1.00 4.44 ? 82 ILE A N 1 ATOM 512 C CA . ILE A 1 62 ? 4.999 -8.353 20.534 1.00 4.65 ? 82 ILE A CA 1 ATOM 513 C C . ILE A 1 62 ? 6.518 -8.624 20.568 1.00 4.71 ? 82 ILE A C 1 ATOM 514 O O . ILE A 1 62 ? 7.143 -8.887 19.527 1.00 5.16 ? 82 ILE A O 1 ATOM 515 C CB . ILE A 1 62 ? 4.160 -9.631 20.196 1.00 4.62 ? 82 ILE A CB 1 ATOM 516 C CG1 . ILE A 1 62 ? 4.415 -10.700 21.246 1.00 5.49 ? 82 ILE A CG1 1 ATOM 517 C CG2 . ILE A 1 62 ? 4.383 -10.157 18.792 1.00 5.16 ? 82 ILE A CG2 1 ATOM 518 C CD1 . ILE A 1 62 ? 3.423 -11.853 21.249 1.00 5.81 ? 82 ILE A CD1 1 ATOM 519 N N . ASP A 1 63 ? 7.104 -8.491 21.753 1.00 4.87 ? 83 ASP A N 1 ATOM 520 C CA . ASP A 1 63 ? 8.569 -8.526 21.899 1.00 5.24 ? 83 ASP A CA 1 ATOM 521 C C . ASP A 1 63 ? 9.053 -9.976 21.990 1.00 5.44 ? 83 ASP A C 1 ATOM 522 O O . ASP A 1 63 ? 9.389 -10.480 23.059 1.00 6.66 ? 83 ASP A O 1 ATOM 523 C CB . ASP A 1 63 ? 8.988 -7.694 23.112 1.00 5.61 ? 83 ASP A CB 1 ATOM 524 C CG . ASP A 1 63 ? 9.198 -6.223 22.786 1.00 5.51 ? 83 ASP A CG 1 ATOM 525 O OD1 . ASP A 1 63 ? 9.332 -5.833 21.609 1.00 6.27 ? 83 ASP A OD1 1 ATOM 526 O OD2 . ASP A 1 63 ? 9.308 -5.406 23.762 1.00 7.80 ? 83 ASP A OD2 1 ATOM 527 N N . ALA A 1 64 ? 9.126 -10.639 20.830 1.00 5.64 ? 84 ALA A N 1 ATOM 528 C CA . ALA A 1 64 ? 9.539 -12.030 20.796 1.00 5.85 ? 84 ALA A CA 1 ATOM 529 C C . ALA A 1 64 ? 10.950 -12.205 21.348 1.00 5.48 ? 84 ALA A C 1 ATOM 530 O O . ALA A 1 64 ? 11.897 -11.578 20.869 1.00 6.25 ? 84 ALA A O 1 ATOM 531 C CB . ALA A 1 64 ? 9.489 -12.579 19.376 1.00 6.48 ? 84 ALA A CB 1 ATOM 532 N N . GLN A 1 65 ? 11.054 -13.102 22.329 1.00 6.54 ? 85 GLN A N 1 ATOM 533 C CA A GLN A 1 65 ? 12.321 -13.358 23.019 0.60 6.91 ? 85 GLN A CA 1 ATOM 534 C CA B GLN A 1 65 ? 12.308 -13.389 23.035 0.40 6.89 ? 85 GLN A CA 1 ATOM 535 C C . GLN A 1 65 ? 13.070 -14.516 22.351 1.00 6.79 ? 85 GLN A C 1 ATOM 536 O O . GLN A 1 65 ? 13.392 -15.532 22.977 1.00 8.96 ? 85 GLN A O 1 ATOM 537 C CB A GLN A 1 65 ? 12.063 -13.559 24.508 0.60 8.40 ? 85 GLN A CB 1 ATOM 538 C CB B GLN A 1 65 ? 12.016 -13.767 24.483 0.40 7.72 ? 85 GLN A CB 1 ATOM 539 C CG A GLN A 1 65 ? 11.588 -12.269 25.155 0.60 10.10 ? 85 GLN A CG 1 ATOM 540 C CG B GLN A 1 65 ? 11.213 -12.734 25.232 0.40 8.36 ? 85 GLN A CG 1 ATOM 541 C CD A GLN A 1 65 ? 11.108 -12.420 26.575 0.60 12.82 ? 85 GLN A CD 1 ATOM 542 C CD B GLN A 1 65 ? 11.078 -13.061 26.695 0.40 10.36 ? 85 GLN A CD 1 ATOM 543 O OE1 A GLN A 1 65 ? 11.832 -12.148 27.495 0.60 19.22 ? 85 GLN A OE1 1 ATOM 544 O OE1 B GLN A 1 65 ? 11.634 -14.025 27.189 0.40 13.24 ? 85 GLN A OE1 1 ATOM 545 N NE2 A GLN A 1 65 ? 9.867 -12.861 26.750 0.60 16.14 ? 85 GLN A NE2 1 ATOM 546 N NE2 B GLN A 1 65 ? 10.337 -12.235 27.390 0.40 12.78 ? 85 GLN A NE2 1 ATOM 547 N N . ASP A 1 66 ? 13.343 -14.329 21.066 1.00 7.58 ? 86 ASP A N 1 ATOM 548 C CA . ASP A 1 66 ? 14.076 -15.316 20.273 1.00 7.25 ? 86 ASP A CA 1 ATOM 549 C C . ASP A 1 66 ? 15.552 -14.896 20.170 1.00 7.70 ? 86 ASP A C 1 ATOM 550 O O . ASP A 1 66 ? 16.022 -14.150 21.028 1.00 9.27 ? 86 ASP A O 1 ATOM 551 C CB . ASP A 1 66 ? 13.339 -15.567 18.952 1.00 6.84 ? 86 ASP A CB 1 ATOM 552 C CG . ASP A 1 66 ? 13.140 -14.331 18.115 1.00 6.04 ? 86 ASP A CG 1 ATOM 553 O OD1 . ASP A 1 66 ? 13.617 -13.280 18.527 1.00 7.12 ? 86 ASP A OD1 1 ATOM 554 O OD2 . ASP A 1 66 ? 12.453 -14.447 17.072 1.00 7.15 ? 86 ASP A OD2 1 ATOM 555 N N . ASN A 1 67 ? 16.295 -15.398 19.174 1.00 8.24 ? 87 ASN A N 1 ATOM 556 C CA . ASN A 1 67 ? 17.763 -15.129 19.123 1.00 9.46 ? 87 ASN A CA 1 ATOM 557 C C . ASN A 1 67 ? 18.199 -14.918 17.670 1.00 9.08 ? 87 ASN A C 1 ATOM 558 O O . ASN A 1 67 ? 18.911 -15.742 17.082 1.00 10.76 ? 87 ASN A O 1 ATOM 559 C CB . ASN A 1 67 ? 18.527 -16.259 19.784 1.00 11.85 ? 87 ASN A CB 1 ATOM 560 C CG . ASN A 1 67 ? 20.035 -16.028 19.823 1.00 13.72 ? 87 ASN A CG 1 ATOM 561 O OD1 . ASN A 1 67 ? 20.513 -14.885 19.851 1.00 17.97 ? 87 ASN A OD1 1 ATOM 562 N ND2 . ASN A 1 67 ? 20.787 -17.099 19.797 1.00 18.26 ? 87 ASN A ND2 1 ATOM 563 N N . PRO A 1 68 ? 17.737 -13.823 17.055 1.00 8.49 ? 88 PRO A N 1 ATOM 564 C CA . PRO A 1 68 ? 17.980 -13.662 15.640 1.00 8.11 ? 88 PRO A CA 1 ATOM 565 C C . PRO A 1 68 ? 19.388 -13.177 15.367 1.00 8.69 ? 88 PRO A C 1 ATOM 566 O O . PRO A 1 68 ? 19.965 -12.468 16.184 1.00 9.38 ? 88 PRO A O 1 ATOM 567 C CB . PRO A 1 68 ? 16.966 -12.589 15.245 1.00 7.58 ? 88 PRO A CB 1 ATOM 568 C CG . PRO A 1 68 ? 16.851 -11.738 16.488 1.00 7.94 ? 88 PRO A CG 1 ATOM 569 C CD . PRO A 1 68 ? 16.858 -12.754 17.582 1.00 7.92 ? 88 PRO A CD 1 ATOM 570 N N . PRO A 1 69 ? 19.945 -13.483 14.205 1.00 8.64 ? 89 PRO A N 1 ATOM 571 C CA . PRO A 1 69 ? 19.293 -14.173 13.091 1.00 8.80 ? 89 PRO A CA 1 ATOM 572 C C . PRO A 1 69 ? 19.340 -15.686 13.113 1.00 10.08 ? 89 PRO A C 1 ATOM 573 O O . PRO A 1 69 ? 18.762 -16.326 12.223 1.00 12.79 ? 89 PRO A O 1 ATOM 574 C CB . PRO A 1 69 ? 20.044 -13.612 11.884 1.00 9.19 ? 89 PRO A CB 1 ATOM 575 C CG . PRO A 1 69 ? 21.439 -13.475 12.392 1.00 9.95 ? 89 PRO A CG 1 ATOM 576 C CD . PRO A 1 69 ? 21.258 -12.934 13.801 1.00 9.35 ? 89 PRO A CD 1 ATOM 577 N N A GLN A 1 70 ? 19.970 -16.269 14.121 0.50 10.63 ? 90 GLN A N 1 ATOM 578 N N B GLN A 1 70 ? 20.071 -16.281 14.047 0.50 11.22 ? 90 GLN A N 1 ATOM 579 C CA A GLN A 1 70 ? 20.066 -17.717 14.121 0.50 11.06 ? 90 GLN A CA 1 ATOM 580 C CA B GLN A 1 70 ? 20.248 -17.730 13.937 0.50 12.46 ? 90 GLN A CA 1 ATOM 581 C C A GLN A 1 70 ? 18.843 -18.468 14.610 0.50 12.20 ? 90 GLN A C 1 ATOM 582 C C B GLN A 1 70 ? 18.941 -18.497 14.212 0.50 11.89 ? 90 GLN A C 1 ATOM 583 O O A GLN A 1 70 ? 18.695 -19.659 14.296 0.50 14.06 ? 90 GLN A O 1 ATOM 584 O O B GLN A 1 70 ? 18.646 -19.504 13.582 0.50 12.23 ? 90 GLN A O 1 ATOM 585 C CB A GLN A 1 70 ? 21.270 -18.139 14.882 0.50 11.99 ? 90 GLN A CB 1 ATOM 586 C CB B GLN A 1 70 ? 21.386 -18.217 14.798 0.50 15.47 ? 90 GLN A CB 1 ATOM 587 C CG A GLN A 1 70 ? 22.535 -17.678 14.214 0.50 11.95 ? 90 GLN A CG 1 ATOM 588 C CG B GLN A 1 70 ? 22.778 -17.734 14.378 0.50 17.66 ? 90 GLN A CG 1 ATOM 589 C CD A GLN A 1 70 ? 23.741 -18.181 14.950 0.50 13.67 ? 90 GLN A CD 1 ATOM 590 C CD B GLN A 1 70 ? 22.948 -17.377 12.899 0.50 20.07 ? 90 GLN A CD 1 ATOM 591 O OE1 A GLN A 1 70 ? 23.806 -19.358 15.299 0.50 15.84 ? 90 GLN A OE1 1 ATOM 592 O OE1 B GLN A 1 70 ? 22.084 -17.622 12.060 0.50 22.45 ? 90 GLN A OE1 1 ATOM 593 N NE2 A GLN A 1 70 ? 24.708 -17.308 15.182 0.50 16.80 ? 90 GLN A NE2 1 ATOM 594 N NE2 B GLN A 1 70 ? 24.079 -16.768 12.586 0.50 22.41 ? 90 GLN A NE2 1 ATOM 595 N N A SER A 1 71 ? 17.975 -17.815 15.378 0.70 11.42 ? 91 SER A N 1 ATOM 596 N N B SER A 1 71 ? 18.137 -18.009 15.166 0.30 11.00 ? 91 SER A N 1 ATOM 597 C CA A SER A 1 71 ? 16.789 -18.499 15.840 0.70 11.27 ? 91 SER A CA 1 ATOM 598 C CA B SER A 1 71 ? 16.816 -18.629 15.449 0.30 10.19 ? 91 SER A CA 1 ATOM 599 C C A SER A 1 71 ? 15.652 -17.521 15.897 0.70 9.61 ? 91 SER A C 1 ATOM 600 C C B SER A 1 71 ? 15.704 -17.628 15.824 0.30 8.95 ? 91 SER A C 1 ATOM 601 O O A SER A 1 71 ? 15.770 -16.532 16.603 0.70 10.11 ? 91 SER A O 1 ATOM 602 O O B SER A 1 71 ? 15.877 -16.809 16.711 0.30 8.81 ? 91 SER A O 1 ATOM 603 C CB A SER A 1 71 ? 17.050 -19.076 17.207 0.70 14.05 ? 91 SER A CB 1 ATOM 604 C CB B SER A 1 71 ? 16.896 -19.665 16.569 0.30 12.00 ? 91 SER A CB 1 ATOM 605 O OG A SER A 1 71 ? 16.123 -20.088 17.465 0.70 17.81 ? 91 SER A OG 1 ATOM 606 O OG B SER A 1 71 ? 16.975 -19.022 17.825 0.30 14.51 ? 91 SER A OG 1 ATOM 607 N N . CYS A 1 72 ? 14.547 -17.773 15.175 1.00 8.63 ? 92 CYS A N 1 ATOM 608 C CA . CYS A 1 72 ? 13.378 -16.921 15.294 1.00 7.93 ? 92 CYS A CA 1 ATOM 609 C C . CYS A 1 72 ? 12.200 -17.727 15.745 1.00 7.50 ? 92 CYS A C 1 ATOM 610 O O . CYS A 1 72 ? 11.970 -18.840 15.276 1.00 10.72 ? 92 CYS A O 1 ATOM 611 C CB . CYS A 1 72 ? 13.042 -16.213 13.993 1.00 8.52 ? 92 CYS A CB 1 ATOM 612 S SG . CYS A 1 72 ? 14.042 -14.783 13.653 1.00 8.30 ? 92 CYS A SG 1 ATOM 613 N N . GLY A 1 73 ? 11.349 -17.107 16.562 1.00 7.40 ? 93 GLY A N 1 ATOM 614 C CA . GLY A 1 73 ? 10.072 -17.682 16.920 1.00 7.05 ? 93 GLY A CA 1 ATOM 615 C C . GLY A 1 73 ? 9.328 -16.779 17.885 1.00 7.05 ? 93 GLY A C 1 ATOM 616 O O . GLY A 1 73 ? 9.922 -15.958 18.566 1.00 9.51 ? 93 GLY A O 1 ATOM 617 N N . VAL A 1 74 ? 7.999 -16.936 17.904 1.00 6.83 ? 94 VAL A N 1 ATOM 618 C CA . VAL A 1 74 ? 7.099 -16.159 18.771 1.00 6.51 ? 94 VAL A CA 1 ATOM 619 C C . VAL A 1 74 ? 6.269 -17.128 19.595 1.00 7.04 ? 94 VAL A C 1 ATOM 620 O O . VAL A 1 74 ? 5.834 -18.140 19.085 1.00 9.52 ? 94 VAL A O 1 ATOM 621 C CB . VAL A 1 74 ? 6.121 -15.273 17.941 1.00 7.64 ? 94 VAL A CB 1 ATOM 622 C CG1 . VAL A 1 74 ? 5.370 -14.312 18.855 1.00 7.60 ? 94 VAL A CG1 1 ATOM 623 C CG2 . VAL A 1 74 ? 6.844 -14.495 16.861 1.00 8.08 ? 94 VAL A CG2 1 ATOM 624 N N . ASP A 1 75 ? 6.090 -16.826 20.871 1.00 6.93 ? 95 ASP A N 1 ATOM 625 C CA . ASP A 1 75 ? 5.287 -17.648 21.742 1.00 7.30 ? 95 ASP A CA 1 ATOM 626 C C . ASP A 1 75 ? 4.430 -16.674 22.559 1.00 6.65 ? 95 ASP A C 1 ATOM 627 O O . ASP A 1 75 ? 4.988 -15.819 23.233 1.00 7.37 ? 95 ASP A O 1 ATOM 628 C CB . ASP A 1 75 ? 6.165 -18.522 22.650 1.00 8.37 ? 95 ASP A CB 1 ATOM 629 C CG . ASP A 1 75 ? 5.361 -19.295 23.686 1.00 8.84 ? 95 ASP A CG 1 ATOM 630 O OD1 . ASP A 1 75 ? 4.696 -18.730 24.553 1.00 12.86 ? 95 ASP A OD1 1 ATOM 631 O OD2 . ASP A 1 75 ? 5.511 -20.525 23.677 1.00 11.28 ? 95 ASP A OD2 1 ATOM 632 N N . TYR A 1 76 ? 3.109 -16.746 22.400 1.00 7.33 ? 96 TYR A N 1 ATOM 633 C CA . TYR A 1 76 ? 2.236 -15.740 22.993 1.00 7.08 ? 96 TYR A CA 1 ATOM 634 C C . TYR A 1 76 ? 2.463 -15.585 24.491 1.00 6.57 ? 96 TYR A C 1 ATOM 635 O O . TYR A 1 76 ? 2.611 -14.464 25.006 1.00 7.25 ? 96 TYR A O 1 ATOM 636 C CB . TYR A 1 76 ? 0.796 -16.098 22.702 1.00 7.26 ? 96 TYR A CB 1 ATOM 637 C CG . TYR A 1 76 ? -0.252 -15.166 23.315 1.00 6.60 ? 96 TYR A CG 1 ATOM 638 C CD1 . TYR A 1 76 ? -0.318 -13.837 22.959 1.00 7.24 ? 96 TYR A CD1 1 ATOM 639 C CD2 . TYR A 1 76 ? -1.202 -15.644 24.219 1.00 8.31 ? 96 TYR A CD2 1 ATOM 640 C CE1 . TYR A 1 76 ? -1.282 -13.010 23.478 1.00 7.03 ? 96 TYR A CE1 1 ATOM 641 C CE2 . TYR A 1 76 ? -2.174 -14.822 24.731 1.00 8.69 ? 96 TYR A CE2 1 ATOM 642 C CZ . TYR A 1 76 ? -2.205 -13.507 24.375 1.00 7.59 ? 96 TYR A CZ 1 ATOM 643 O OH . TYR A 1 76 ? -3.177 -12.632 24.825 1.00 8.57 ? 96 TYR A OH 1 ATOM 644 N N A ASP A 1 77 ? 2.485 -16.659 25.273 0.50 7.33 ? 97 ASP A N 1 ATOM 645 N N B ASP A 1 77 ? 2.515 -16.723 25.158 0.50 7.48 ? 97 ASP A N 1 ATOM 646 C CA A ASP A 1 77 ? 2.682 -16.473 26.733 0.50 8.22 ? 97 ASP A CA 1 ATOM 647 C CA B ASP A 1 77 ? 2.634 -16.787 26.587 0.50 9.28 ? 97 ASP A CA 1 ATOM 648 C C A ASP A 1 77 ? 4.054 -15.936 27.040 0.50 7.84 ? 97 ASP A C 1 ATOM 649 C C B ASP A 1 77 ? 3.978 -16.217 27.099 0.50 9.47 ? 97 ASP A C 1 ATOM 650 O O A ASP A 1 77 ? 4.221 -15.040 27.889 0.50 8.79 ? 97 ASP A O 1 ATOM 651 O O B ASP A 1 77 ? 4.022 -15.573 28.135 0.50 12.87 ? 97 ASP A O 1 ATOM 652 C CB A ASP A 1 77 ? 2.537 -17.763 27.508 0.50 8.39 ? 97 ASP A CB 1 ATOM 653 C CB B ASP A 1 77 ? 2.426 -18.243 27.002 0.50 10.36 ? 97 ASP A CB 1 ATOM 654 C CG A ASP A 1 77 ? 1.106 -18.149 27.713 0.50 7.72 ? 97 ASP A CG 1 ATOM 655 C CG B ASP A 1 77 ? 1.133 -18.813 26.452 0.50 10.43 ? 97 ASP A CG 1 ATOM 656 O OD1 A ASP A 1 77 ? 0.522 -17.663 28.687 0.50 7.81 ? 97 ASP A OD1 1 ATOM 657 O OD1 B ASP A 1 77 ? 1.092 -19.273 25.285 0.50 12.10 ? 97 ASP A OD1 1 ATOM 658 O OD2 A ASP A 1 77 ? 0.580 -18.959 26.918 0.50 8.87 ? 97 ASP A OD2 1 ATOM 659 O OD2 B ASP A 1 77 ? 0.139 -18.801 27.198 0.50 12.28 ? 97 ASP A OD2 1 ATOM 660 N N . ARG A 1 78 ? 5.059 -16.504 26.384 1.00 8.10 ? 98 ARG A N 1 ATOM 661 C CA . ARG A 1 78 ? 6.392 -16.045 26.695 1.00 8.96 ? 98 ARG A CA 1 ATOM 662 C C . ARG A 1 78 ? 6.580 -14.543 26.422 1.00 7.88 ? 98 ARG A C 1 ATOM 663 O O . ARG A 1 78 ? 7.290 -13.845 27.145 1.00 10.06 ? 98 ARG A O 1 ATOM 664 C CB . ARG A 1 78 ? 7.418 -16.863 25.909 1.00 9.85 ? 98 ARG A CB 1 ATOM 665 C CG . ARG A 1 78 ? 8.857 -16.553 26.244 1.00 10.04 ? 98 ARG A CG 1 ATOM 666 C CD . ARG A 1 78 ? 9.831 -17.255 25.305 1.00 9.60 ? 98 ARG A CD 1 ATOM 667 N NE . ARG A 1 78 ? 9.692 -16.704 23.952 1.00 9.96 ? 98 ARG A NE 1 ATOM 668 C CZ . ARG A 1 78 ? 10.190 -17.265 22.851 1.00 9.50 ? 98 ARG A CZ 1 ATOM 669 N NH1 . ARG A 1 78 ? 10.912 -18.401 22.908 1.00 11.26 ? 98 ARG A NH1 1 ATOM 670 N NH2 . ARG A 1 78 ? 9.956 -16.686 21.680 1.00 10.68 ? 98 ARG A NH2 1 ATOM 671 N N . ASP A 1 79 ? 6.013 -14.089 25.302 1.00 6.58 ? 99 ASP A N 1 ATOM 672 C CA . ASP A 1 79 ? 6.376 -12.852 24.680 1.00 6.28 ? 99 ASP A CA 1 ATOM 673 C C . ASP A 1 79 ? 5.423 -11.693 24.854 1.00 6.10 ? 99 ASP A C 1 ATOM 674 O O . ASP A 1 79 ? 5.834 -10.543 24.713 1.00 7.35 ? 99 ASP A O 1 ATOM 675 C CB . ASP A 1 79 ? 6.659 -13.088 23.181 1.00 6.10 ? 99 ASP A CB 1 ATOM 676 C CG . ASP A 1 79 ? 7.772 -14.079 22.918 1.00 6.83 ? 99 ASP A CG 1 ATOM 677 O OD1 . ASP A 1 79 ? 8.711 -14.114 23.733 1.00 7.57 ? 99 ASP A OD1 1 ATOM 678 O OD2 . ASP A 1 79 ? 7.731 -14.756 21.867 1.00 7.57 ? 99 ASP A OD2 1 ATOM 679 N N . CYS A 1 80 ? 4.144 -11.968 25.096 1.00 6.36 ? 100 CYS A N 1 ATOM 680 C CA . CYS A 1 80 ? 3.183 -10.844 25.124 1.00 6.28 ? 100 CYS A CA 1 ATOM 681 C C . CYS A 1 80 ? 3.466 -9.868 26.261 1.00 6.34 ? 100 CYS A C 1 ATOM 682 O O . CYS A 1 80 ? 3.646 -8.665 26.034 1.00 7.53 ? 100 CYS A O 1 ATOM 683 C CB . CYS A 1 80 ? 1.746 -11.369 25.199 1.00 6.97 ? 100 CYS A CB 1 ATOM 684 S SG . CYS A 1 80 ? 0.501 -10.075 25.030 1.00 6.72 ? 100 CYS A SG 1 ATOM 685 N N . GLY A 1 81 ? 3.558 -10.403 27.478 1.00 7.16 ? 101 GLY A N 1 ATOM 686 C CA . GLY A 1 81 ? 3.795 -9.629 28.672 1.00 7.95 ? 101 GLY A CA 1 ATOM 687 C C . GLY A 1 81 ? 2.517 -9.154 29.319 1.00 7.15 ? 101 GLY A C 1 ATOM 688 O O . GLY A 1 81 ? 1.457 -9.051 28.683 1.00 7.99 ? 101 GLY A O 1 ATOM 689 N N . SER A 1 82 ? 2.615 -8.830 30.600 1.00 7.13 ? 102 SER A N 1 ATOM 690 C CA . SER A 1 82 ? 1.419 -8.506 31.378 1.00 7.82 ? 102 SER A CA 1 ATOM 691 C C . SER A 1 82 ? 0.768 -7.172 30.960 1.00 7.96 ? 102 SER A C 1 ATOM 692 O O . SER A 1 82 ? -0.457 -6.990 31.185 1.00 12.31 ? 102 SER A O 1 ATOM 693 C CB A SER A 1 82 ? 1.754 -8.495 32.829 0.70 8.34 ? 102 SER A CB 1 ATOM 694 C CB B SER A 1 82 ? 1.734 -8.564 32.871 0.30 7.84 ? 102 SER A CB 1 ATOM 695 O OG A SER A 1 82 ? 2.190 -9.752 33.264 0.70 10.93 ? 102 SER A OG 1 ATOM 696 O OG B SER A 1 82 ? 0.564 -8.586 33.691 0.30 11.11 ? 102 SER A OG 1 ATOM 697 N N . ALA A 1 83 ? 1.546 -6.254 30.382 1.00 7.54 ? 103 ALA A N 1 ATOM 698 C CA . ALA A 1 83 ? 1.002 -4.980 29.913 1.00 7.88 ? 103 ALA A CA 1 ATOM 699 C C . ALA A 1 83 ? 0.289 -5.139 28.564 1.00 6.54 ? 103 ALA A C 1 ATOM 700 O O . ALA A 1 83 ? -0.221 -4.148 28.029 1.00 7.82 ? 103 ALA A O 1 ATOM 701 C CB . ALA A 1 83 ? 2.083 -3.923 29.845 1.00 10.56 ? 103 ALA A CB 1 ATOM 702 N N . GLY A 1 84 ? 0.304 -6.339 27.981 1.00 6.51 ? 104 GLY A N 1 ATOM 703 C CA . GLY A 1 84 ? -0.371 -6.589 26.726 1.00 5.67 ? 104 GLY A CA 1 ATOM 704 C C . GLY A 1 84 ? 0.554 -6.416 25.531 1.00 5.03 ? 104 GLY A C 1 ATOM 705 O O . GLY A 1 84 ? 1.734 -5.998 25.668 1.00 5.75 ? 104 GLY A O 1 ATOM 706 N N . CYS A 1 85 ? 0.007 -6.716 24.357 1.00 4.63 ? 105 CYS A N 1 ATOM 707 C CA . CYS A 1 85 ? 0.778 -6.769 23.129 1.00 4.22 ? 105 CYS A CA 1 ATOM 708 C C . CYS A 1 85 ? -0.163 -6.707 21.954 1.00 3.93 ? 105 CYS A C 1 ATOM 709 O O . CYS A 1 85 ? -1.412 -6.677 22.119 1.00 4.55 ? 105 CYS A O 1 ATOM 710 C CB . CYS A 1 85 ? 1.680 -8.025 23.100 1.00 5.11 ? 105 CYS A CB 1 ATOM 711 S SG . CYS A 1 85 ? 0.723 -9.552 23.039 1.00 5.82 ? 105 CYS A SG 1 ATOM 712 N N . SER A 1 86 ? 0.384 -6.732 20.742 1.00 4.11 ? 106 SER A N 1 ATOM 713 C CA . SER A 1 86 ? -0.451 -6.692 19.537 1.00 4.21 ? 106 SER A CA 1 ATOM 714 C C . SER A 1 86 ? -1.480 -7.807 19.551 1.00 4.18 ? 106 SER A C 1 ATOM 715 O O . SER A 1 86 ? -2.659 -7.573 19.228 1.00 4.89 ? 106 SER A O 1 ATOM 716 C CB . SER A 1 86 ? 0.428 -6.765 18.319 1.00 4.57 ? 106 SER A CB 1 ATOM 717 O OG . SER A 1 86 ? 1.261 -7.906 18.415 1.00 5.34 ? 106 SER A OG 1 ATOM 718 N N . ILE A 1 87 ? -1.080 -9.016 19.930 1.00 4.16 ? 107 ILE A N 1 ATOM 719 C CA . ILE A 1 87 ? -1.960 -10.175 19.892 1.00 4.88 ? 107 ILE A CA 1 ATOM 720 C C . ILE A 1 87 ? -3.100 -10.021 20.910 1.00 4.68 ? 107 ILE A C 1 ATOM 721 O O . ILE A 1 87 ? -4.282 -10.276 20.588 1.00 5.02 ? 107 ILE A O 1 ATOM 722 C CB . ILE A 1 87 ? -1.152 -11.452 20.154 1.00 5.25 ? 107 ILE A CB 1 ATOM 723 C CG1 . ILE A 1 87 ? 0.047 -11.584 19.205 1.00 6.07 ? 107 ILE A CG1 1 ATOM 724 C CG2 . ILE A 1 87 ? -2.031 -12.695 20.119 1.00 5.58 ? 107 ILE A CG2 1 ATOM 725 C CD1 . ILE A 1 87 ? -0.315 -11.525 17.758 1.00 7.40 ? 107 ILE A CD1 1 ATOM 726 N N . SER A 1 88 ? -2.788 -9.643 22.147 1.00 4.51 ? 108 SER A N 1 ATOM 727 C CA . SER A 1 88 ? -3.816 -9.478 23.158 1.00 4.56 ? 108 SER A CA 1 ATOM 728 C C . SER A 1 88 ? -4.766 -8.360 22.782 1.00 4.60 ? 108 SER A C 1 ATOM 729 O O . SER A 1 88 ? -5.993 -8.430 23.092 1.00 5.16 ? 108 SER A O 1 ATOM 730 C CB . SER A 1 88 ? -3.210 -9.280 24.542 1.00 5.33 ? 108 SER A CB 1 ATOM 731 O OG . SER A 1 88 ? -2.580 -8.043 24.699 1.00 5.61 ? 108 SER A OG 1 ATOM 732 N N . ALA A 1 89 ? -4.283 -7.326 22.123 1.00 4.72 ? 109 ALA A N 1 ATOM 733 C CA . ALA A 1 89 ? -5.109 -6.202 21.691 1.00 4.70 ? 109 ALA A CA 1 ATOM 734 C C . ALA A 1 89 ? -6.028 -6.628 20.547 1.00 4.16 ? 109 ALA A C 1 ATOM 735 O O . ALA A 1 89 ? -7.212 -6.240 20.513 1.00 4.82 ? 109 ALA A O 1 ATOM 736 C CB . ALA A 1 89 ? -4.216 -5.037 21.275 1.00 4.96 ? 109 ALA A CB 1 ATOM 737 N N . ILE A 1 90 ? -5.537 -7.412 19.586 1.00 4.54 ? 110 ILE A N 1 ATOM 738 C CA . ILE A 1 90 ? -6.435 -7.903 18.551 1.00 4.42 ? 110 ILE A CA 1 ATOM 739 C C . ILE A 1 90 ? -7.553 -8.708 19.204 1.00 4.62 ? 110 ILE A C 1 ATOM 740 O O . ILE A 1 90 ? -8.719 -8.579 18.813 1.00 4.87 ? 110 ILE A O 1 ATOM 741 C CB . ILE A 1 90 ? -5.689 -8.710 17.470 1.00 4.96 ? 110 ILE A CB 1 ATOM 742 C CG1 . ILE A 1 90 ? -4.765 -7.782 16.660 1.00 5.91 ? 110 ILE A CG1 1 ATOM 743 C CG2 . ILE A 1 90 ? -6.688 -9.442 16.574 1.00 5.79 ? 110 ILE A CG2 1 ATOM 744 C CD1 . ILE A 1 90 ? -5.477 -6.648 15.944 1.00 6.65 ? 110 ILE A CD1 1 ATOM 745 N N . GLN A 1 91 ? -7.260 -9.537 20.197 1.00 4.60 ? 111 GLN A N 1 ATOM 746 C CA . GLN A 1 91 ? -8.335 -10.252 20.892 1.00 4.96 ? 111 GLN A CA 1 ATOM 747 C C . GLN A 1 91 ? -9.310 -9.280 21.536 1.00 4.84 ? 111 GLN A C 1 ATOM 748 O O . GLN A 1 91 ? -10.518 -9.399 21.353 1.00 5.62 ? 111 GLN A O 1 ATOM 749 C CB . GLN A 1 91 ? -7.746 -11.215 21.916 1.00 5.73 ? 111 GLN A CB 1 ATOM 750 C CG . GLN A 1 91 ? -8.802 -11.919 22.727 1.00 6.75 ? 111 GLN A CG 1 ATOM 751 C CD . GLN A 1 91 ? -8.244 -12.806 23.812 1.00 7.26 ? 111 GLN A CD 1 ATOM 752 O OE1 . GLN A 1 91 ? -7.290 -12.434 24.487 1.00 9.16 ? 111 GLN A OE1 1 ATOM 753 N NE2 . GLN A 1 91 ? -8.808 -13.970 23.972 1.00 10.93 ? 111 GLN A NE2 1 ATOM 754 N N . ASN A 1 92 ? -8.802 -8.343 22.323 1.00 4.68 ? 112 ASN A N 1 ATOM 755 C CA . ASN A 1 92 ? -9.682 -7.449 23.068 1.00 5.28 ? 112 ASN A CA 1 ATOM 756 C C . ASN A 1 92 ? -10.570 -6.637 22.148 1.00 4.57 ? 112 ASN A C 1 ATOM 757 O O . ASN A 1 92 ? -11.817 -6.586 22.323 1.00 5.73 ? 112 ASN A O 1 ATOM 758 C CB . ASN A 1 92 ? -8.823 -6.527 23.931 1.00 5.63 ? 112 ASN A CB 1 ATOM 759 C CG . ASN A 1 92 ? -9.612 -5.730 24.919 1.00 7.26 ? 112 ASN A CG 1 ATOM 760 O OD1 . ASN A 1 92 ? -10.694 -6.133 25.379 1.00 12.07 ? 112 ASN A OD1 1 ATOM 761 N ND2 . ASN A 1 92 ? -9.090 -4.605 25.280 1.00 7.58 ? 112 ASN A ND2 1 ATOM 762 N N . TYR A 1 93 ? -9.969 -5.986 21.150 1.00 4.73 ? 113 TYR A N 1 ATOM 763 C CA . TYR A 1 93 ? -10.725 -5.057 20.313 1.00 4.79 ? 113 TYR A CA 1 ATOM 764 C C . TYR A 1 93 ? -11.601 -5.785 19.320 1.00 4.77 ? 113 TYR A C 1 ATOM 765 O O . TYR A 1 93 ? -12.691 -5.295 18.977 1.00 5.42 ? 113 TYR A O 1 ATOM 766 C CB . TYR A 1 93 ? -9.784 -4.003 19.686 1.00 4.79 ? 113 TYR A CB 1 ATOM 767 C CG . TYR A 1 93 ? -9.218 -3.112 20.763 1.00 4.88 ? 113 TYR A CG 1 ATOM 768 C CD1 . TYR A 1 93 ? -10.048 -2.353 21.573 1.00 5.12 ? 113 TYR A CD1 1 ATOM 769 C CD2 . TYR A 1 93 ? -7.861 -3.083 21.047 1.00 5.85 ? 113 TYR A CD2 1 ATOM 770 C CE1 . TYR A 1 93 ? -9.585 -1.648 22.641 1.00 6.15 ? 113 TYR A CE1 1 ATOM 771 C CE2 . TYR A 1 93 ? -7.377 -2.350 22.132 1.00 7.10 ? 113 TYR A CE2 1 ATOM 772 C CZ . TYR A 1 93 ? -8.233 -1.634 22.940 1.00 6.64 ? 113 TYR A CZ 1 ATOM 773 O OH . TYR A 1 93 ? -7.766 -0.946 24.008 1.00 8.64 ? 113 TYR A OH 1 ATOM 774 N N . THR A 1 94 ? -11.183 -6.962 18.845 1.00 4.91 ? 114 THR A N 1 ATOM 775 C CA . THR A 1 94 ? -12.083 -7.778 18.044 1.00 5.02 ? 114 THR A CA 1 ATOM 776 C C . THR A 1 94 ? -13.323 -8.150 18.875 1.00 5.54 ? 114 THR A C 1 ATOM 777 O O . THR A 1 94 ? -14.464 -8.060 18.399 1.00 6.12 ? 114 THR A O 1 ATOM 778 C CB . THR A 1 94 ? -11.426 -9.031 17.476 1.00 5.20 ? 114 THR A CB 1 ATOM 779 O OG1 . THR A 1 94 ? -10.319 -8.642 16.652 1.00 5.84 ? 114 THR A OG1 1 ATOM 780 C CG2 . THR A 1 94 ? -12.406 -9.841 16.645 1.00 5.71 ? 114 THR A CG2 1 ATOM 781 N N . ASN A 1 95 ? -13.093 -8.610 20.103 1.00 5.31 ? 115 ASN A N 1 ATOM 782 C CA A ASN A 1 95 ? -14.232 -9.036 20.886 0.70 5.91 ? 115 ASN A CA 1 ATOM 783 C CA B ASN A 1 95 ? -14.169 -9.008 21.048 0.30 6.55 ? 115 ASN A CA 1 ATOM 784 C C . ASN A 1 95 ? -15.145 -7.874 21.251 1.00 6.00 ? 115 ASN A C 1 ATOM 785 O O . ASN A 1 95 ? -16.382 -8.091 21.309 1.00 7.13 ? 115 ASN A O 1 ATOM 786 C CB A ASN A 1 95 ? -13.756 -9.832 22.083 0.70 6.18 ? 115 ASN A CB 1 ATOM 787 C CB B ASN A 1 95 ? -13.630 -9.346 22.451 0.30 8.48 ? 115 ASN A CB 1 ATOM 788 C CG A ASN A 1 95 ? -13.230 -11.189 21.699 0.70 6.45 ? 115 ASN A CG 1 ATOM 789 C CG B ASN A 1 95 ? -13.092 -10.760 22.580 0.30 9.62 ? 115 ASN A CG 1 ATOM 790 O OD1 A ASN A 1 95 ? -13.517 -11.695 20.607 0.70 8.49 ? 115 ASN A OD1 1 ATOM 791 O OD1 B ASN A 1 95 ? -13.249 -11.587 21.694 0.30 11.71 ? 115 ASN A OD1 1 ATOM 792 N ND2 A ASN A 1 95 ? -12.505 -11.818 22.608 0.70 7.16 ? 115 ASN A ND2 1 ATOM 793 N ND2 B ASN A 1 95 ? -12.442 -11.035 23.707 0.30 11.05 ? 115 ASN A ND2 1 ATOM 794 N N . ILE A 1 96 ? -14.632 -6.663 21.457 1.00 6.11 ? 116 ILE A N 1 ATOM 795 C CA . ILE A 1 96 ? -15.488 -5.494 21.628 1.00 6.49 ? 116 ILE A CA 1 ATOM 796 C C . ILE A 1 96 ? -16.362 -5.302 20.388 1.00 6.13 ? 116 ILE A C 1 ATOM 797 O O . ILE A 1 96 ? -17.569 -5.017 20.518 1.00 7.45 ? 116 ILE A O 1 ATOM 798 C CB . ILE A 1 96 ? -14.657 -4.236 21.966 1.00 7.06 ? 116 ILE A CB 1 ATOM 799 C CG1 . ILE A 1 96 ? -14.120 -4.319 23.390 1.00 7.95 ? 116 ILE A CG1 1 ATOM 800 C CG2 . ILE A 1 96 ? -15.476 -2.975 21.723 1.00 7.57 ? 116 ILE A CG2 1 ATOM 801 C CD1 . ILE A 1 96 ? -13.023 -3.333 23.703 1.00 8.40 ? 116 ILE A CD1 1 ATOM 802 N N . LEU A 1 97 ? -15.780 -5.431 19.199 1.00 5.69 ? 117 LEU A N 1 ATOM 803 C CA . LEU A 1 97 ? -16.559 -5.238 17.971 1.00 5.76 ? 117 LEU A CA 1 ATOM 804 C C . LEU A 1 97 ? -17.567 -6.358 17.733 1.00 6.08 ? 117 LEU A C 1 ATOM 805 O O . LEU A 1 97 ? -18.597 -6.112 17.104 1.00 7.62 ? 117 LEU A O 1 ATOM 806 C CB . LEU A 1 97 ? -15.641 -5.087 16.760 1.00 5.65 ? 117 LEU A CB 1 ATOM 807 C CG . LEU A 1 97 ? -14.849 -3.798 16.791 1.00 6.01 ? 117 LEU A CG 1 ATOM 808 C CD1 . LEU A 1 97 ? -13.687 -3.846 15.828 1.00 7.15 ? 117 LEU A CD1 1 ATOM 809 C CD2 . LEU A 1 97 ? -15.737 -2.601 16.463 1.00 7.35 ? 117 LEU A CD2 1 ATOM 810 N N . LEU A 1 98 ? -17.299 -7.580 18.219 1.00 5.94 ? 118 LEU A N 1 ATOM 811 C CA . LEU A 1 98 ? -18.239 -8.688 18.082 1.00 6.41 ? 118 LEU A CA 1 ATOM 812 C C . LEU A 1 98 ? -19.365 -8.616 19.101 1.00 7.26 ? 118 LEU A C 1 ATOM 813 O O . LEU A 1 98 ? -20.465 -9.115 18.851 1.00 10.25 ? 118 LEU A O 1 ATOM 814 C CB . LEU A 1 98 ? -17.505 -10.025 18.261 1.00 6.23 ? 118 LEU A CB 1 ATOM 815 C CG . LEU A 1 98 ? -16.523 -10.406 17.151 1.00 6.55 ? 118 LEU A CG 1 ATOM 816 C CD1 . LEU A 1 98 ? -15.749 -11.639 17.534 1.00 7.03 ? 118 LEU A CD1 1 ATOM 817 C CD2 . LEU A 1 98 ? -17.246 -10.611 15.821 1.00 7.03 ? 118 LEU A CD2 1 ATOM 818 N N . GLU A 1 99 ? -19.132 -8.034 20.259 1.00 7.48 ? 119 GLU A N 1 ATOM 819 C CA A GLU A 1 99 ? -20.109 -7.961 21.358 0.70 8.50 ? 119 GLU A CA 1 ATOM 820 C CA B GLU A 1 99 ? -20.151 -8.008 21.294 0.30 8.42 ? 119 GLU A CA 1 ATOM 821 C C . GLU A 1 99 ? -20.854 -6.655 21.376 1.00 8.70 ? 119 GLU A C 1 ATOM 822 O O . GLU A 1 99 ? -22.044 -6.612 21.715 1.00 10.53 ? 119 GLU A O 1 ATOM 823 C CB A GLU A 1 99 ? -19.378 -8.107 22.728 0.70 9.58 ? 119 GLU A CB 1 ATOM 824 C CB B GLU A 1 99 ? -19.524 -8.434 22.632 0.30 10.74 ? 119 GLU A CB 1 ATOM 825 C CG A GLU A 1 99 ? -20.345 -8.103 23.926 0.70 11.03 ? 119 GLU A CG 1 ATOM 826 C CG B GLU A 1 99 ? -18.954 -9.855 22.626 0.30 11.39 ? 119 GLU A CG 1 ATOM 827 C CD A GLU A 1 99 ? -19.724 -8.572 25.223 0.70 14.37 ? 119 GLU A CD 1 ATOM 828 C CD B GLU A 1 99 ? -19.972 -10.941 22.292 0.30 13.88 ? 119 GLU A CD 1 ATOM 829 O OE1 A GLU A 1 99 ? -20.060 -9.672 25.693 0.70 20.14 ? 119 GLU A OE1 1 ATOM 830 O OE1 B GLU A 1 99 ? -21.074 -10.951 22.885 0.30 17.56 ? 119 GLU A OE1 1 ATOM 831 O OE2 A GLU A 1 99 ? -18.855 -7.866 25.745 0.70 17.30 ? 119 GLU A OE2 1 ATOM 832 O OE2 B GLU A 1 99 ? -19.649 -11.811 21.448 0.30 15.24 ? 119 GLU A OE2 1 ATOM 833 N N . SER A 1 100 ? -20.149 -5.574 21.090 1.00 8.10 ? 120 SER A N 1 ATOM 834 C CA . SER A 1 100 ? -20.593 -4.202 21.303 1.00 8.11 ? 120 SER A CA 1 ATOM 835 C C . SER A 1 100 ? -20.308 -3.282 20.112 1.00 6.98 ? 120 SER A C 1 ATOM 836 O O . SER A 1 100 ? -19.746 -2.211 20.295 1.00 7.34 ? 120 SER A O 1 ATOM 837 C CB . SER A 1 100 ? -19.893 -3.663 22.555 1.00 8.46 ? 120 SER A CB 1 ATOM 838 O OG . SER A 1 100 ? -20.024 -4.557 23.668 1.00 9.83 ? 120 SER A OG 1 ATOM 839 N N . PRO A 1 101 ? -20.694 -3.684 18.905 1.00 8.01 ? 121 PRO A N 1 ATOM 840 C CA . PRO A 1 101 ? -20.299 -2.947 17.712 1.00 9.74 ? 121 PRO A CA 1 ATOM 841 C C . PRO A 1 101 ? -20.805 -1.500 17.582 1.00 9.24 ? 121 PRO A C 1 ATOM 842 O O . PRO A 1 101 ? -20.272 -0.727 16.789 1.00 11.96 ? 121 PRO A O 1 ATOM 843 C CB . PRO A 1 101 ? -20.924 -3.808 16.577 1.00 11.27 ? 121 PRO A CB 1 ATOM 844 C CG . PRO A 1 101 ? -21.996 -4.601 17.259 1.00 12.64 ? 121 PRO A CG 1 ATOM 845 C CD . PRO A 1 101 ? -21.465 -4.892 18.592 1.00 10.60 ? 121 PRO A CD 1 ATOM 846 N N A ASN A 1 102 ? -21.871 -1.139 18.281 0.70 7.87 ? 122 ASN A N 1 ATOM 847 N N B ASN A 1 102 ? -21.932 -1.258 18.287 0.30 8.99 ? 122 ASN A N 1 ATOM 848 C CA A ASN A 1 102 ? -22.334 0.239 18.197 0.70 8.00 ? 122 ASN A CA 1 ATOM 849 C CA B ASN A 1 102 ? -22.674 0.016 18.375 0.30 10.17 ? 122 ASN A CA 1 ATOM 850 C C A ASN A 1 102 ? -22.389 0.888 19.610 0.70 8.12 ? 122 ASN A C 1 ATOM 851 C C B ASN A 1 102 ? -22.298 0.907 19.570 0.30 9.18 ? 122 ASN A C 1 ATOM 852 O O A ASN A 1 102 ? -23.105 1.886 19.825 0.70 9.89 ? 122 ASN A O 1 ATOM 853 O O B ASN A 1 102 ? -22.619 2.098 19.583 0.30 8.71 ? 122 ASN A O 1 ATOM 854 C CB A ASN A 1 102 ? -23.718 0.272 17.516 0.70 7.49 ? 122 ASN A CB 1 ATOM 855 C CB B ASN A 1 102 ? -24.187 -0.276 18.482 0.30 11.37 ? 122 ASN A CB 1 ATOM 856 C CG A ASN A 1 102 ? -23.748 -0.170 16.055 0.70 7.90 ? 122 ASN A CG 1 ATOM 857 C CG B ASN A 1 102 ? -24.552 -0.983 19.780 0.30 11.70 ? 122 ASN A CG 1 ATOM 858 O OD1 A ASN A 1 102 ? -24.837 -0.398 15.551 0.70 9.75 ? 122 ASN A OD1 1 ATOM 859 O OD1 B ASN A 1 102 ? -24.069 -2.081 20.055 0.30 12.18 ? 122 ASN A OD1 1 ATOM 860 N ND2 A ASN A 1 102 ? -22.610 -0.228 15.340 0.70 8.40 ? 122 ASN A ND2 1 ATOM 861 N ND2 B ASN A 1 102 ? -25.381 -0.348 20.597 0.30 14.45 ? 122 ASN A ND2 1 ATOM 862 N N . GLY A 1 103 ? -21.629 0.336 20.576 1.00 7.47 ? 123 GLY A N 1 ATOM 863 C CA . GLY A 1 103 ? -21.386 1.002 21.821 1.00 7.28 ? 123 GLY A CA 1 ATOM 864 C C . GLY A 1 103 ? -20.282 2.034 21.714 1.00 5.96 ? 123 GLY A C 1 ATOM 865 O O . GLY A 1 103 ? -19.651 2.163 20.662 1.00 6.67 ? 123 GLY A O 1 ATOM 866 N N . SER A 1 104 ? -20.016 2.728 22.823 1.00 6.25 ? 124 SER A N 1 ATOM 867 C CA . SER A 1 104 ? -19.050 3.821 22.779 1.00 5.98 ? 124 SER A CA 1 ATOM 868 C C . SER A 1 104 ? -17.601 3.396 22.530 1.00 5.89 ? 124 SER A C 1 ATOM 869 O O . SER A 1 104 ? -16.800 4.236 22.118 1.00 8.19 ? 124 SER A O 1 ATOM 870 C CB . SER A 1 104 ? -19.105 4.630 24.057 1.00 6.62 ? 124 SER A CB 1 ATOM 871 O OG . SER A 1 104 ? -18.742 3.856 25.183 1.00 7.55 ? 124 SER A OG 1 ATOM 872 N N . GLU A 1 105 ? -17.273 2.148 22.809 1.00 6.33 ? 125 GLU A N 1 ATOM 873 C CA A GLU A 1 105 ? -15.912 1.618 22.645 0.50 6.70 ? 125 GLU A CA 1 ATOM 874 C CA B GLU A 1 105 ? -15.900 1.673 22.642 0.50 6.82 ? 125 GLU A CA 1 ATOM 875 C C . GLU A 1 105 ? -15.603 1.209 21.216 1.00 6.32 ? 125 GLU A C 1 ATOM 876 O O . GLU A 1 105 ? -14.443 0.970 20.872 1.00 6.90 ? 125 GLU A O 1 ATOM 877 C CB A GLU A 1 105 ? -15.704 0.391 23.544 0.50 7.87 ? 125 GLU A CB 1 ATOM 878 C CB B GLU A 1 105 ? -15.610 0.558 23.649 0.50 8.35 ? 125 GLU A CB 1 ATOM 879 C CG A GLU A 1 105 ? -15.762 0.655 25.028 0.50 8.91 ? 125 GLU A CG 1 ATOM 880 C CG B GLU A 1 105 ? -15.574 0.998 25.108 0.50 10.20 ? 125 GLU A CG 1 ATOM 881 C CD A GLU A 1 105 ? -14.552 1.412 25.545 0.50 10.75 ? 125 GLU A CD 1 ATOM 882 C CD B GLU A 1 105 ? -15.365 -0.182 26.039 0.50 11.75 ? 125 GLU A CD 1 ATOM 883 O OE1 A GLU A 1 105 ? -14.553 1.668 26.770 0.50 13.69 ? 125 GLU A OE1 1 ATOM 884 O OE1 B GLU A 1 105 ? -14.492 -1.021 25.693 0.50 15.32 ? 125 GLU A OE1 1 ATOM 885 O OE2 A GLU A 1 105 ? -13.629 1.750 24.773 0.50 12.81 ? 125 GLU A OE2 1 ATOM 886 O OE2 B GLU A 1 105 ? -16.051 -0.285 27.087 0.50 14.31 ? 125 GLU A OE2 1 ATOM 887 N N . ALA A 1 106 ? -16.620 1.053 20.367 1.00 6.21 ? 126 ALA A N 1 ATOM 888 C CA . ALA A 1 106 ? -16.440 0.454 19.043 1.00 5.80 ? 126 ALA A CA 1 ATOM 889 C C . ALA A 1 106 ? -15.538 1.285 18.136 1.00 5.51 ? 126 ALA A C 1 ATOM 890 O O . ALA A 1 106 ? -14.761 0.723 17.366 1.00 5.65 ? 126 ALA A O 1 ATOM 891 C CB . ALA A 1 106 ? -17.793 0.203 18.374 1.00 6.39 ? 126 ALA A CB 1 ATOM 892 N N . LEU A 1 107 ? -15.663 2.607 18.192 1.00 6.23 ? 127 LEU A N 1 ATOM 893 C CA . LEU A 1 107 ? -14.921 3.455 17.299 1.00 6.49 ? 127 LEU A CA 1 ATOM 894 C C . LEU A 1 107 ? -13.401 3.254 17.520 1.00 5.72 ? 127 LEU A C 1 ATOM 895 O O . LEU A 1 107 ? -12.660 2.940 16.560 1.00 5.87 ? 127 LEU A O 1 ATOM 896 C CB A LEU A 1 107 ? -15.279 4.904 17.668 0.50 7.11 ? 127 LEU A CB 1 ATOM 897 C CB B LEU A 1 107 ? -15.383 4.919 17.306 0.50 7.68 ? 127 LEU A CB 1 ATOM 898 C CG A LEU A 1 107 ? -14.381 5.978 17.066 0.50 7.47 ? 127 LEU A CG 1 ATOM 899 C CG B LEU A 1 107 ? -15.199 5.731 15.994 0.50 8.42 ? 127 LEU A CG 1 ATOM 900 C CD1 A LEU A 1 107 ? -14.413 5.892 15.559 0.50 8.19 ? 127 LEU A CD1 1 ATOM 901 C CD1 B LEU A 1 107 ? -16.043 6.995 16.006 0.50 9.28 ? 127 LEU A CD1 1 ATOM 902 C CD2 A LEU A 1 107 ? -14.733 7.376 17.586 0.50 9.00 ? 127 LEU A CD2 1 ATOM 903 C CD2 B LEU A 1 107 ? -13.759 6.101 15.711 0.50 8.67 ? 127 LEU A CD2 1 ATOM 904 N N . ASN A 1 108 ? -12.966 3.375 18.763 1.00 5.80 ? 128 ASN A N 1 ATOM 905 C CA . ASN A 1 108 ? -11.529 3.162 19.006 1.00 5.46 ? 128 ASN A CA 1 ATOM 906 C C . ASN A 1 108 ? -11.142 1.715 18.707 1.00 5.11 ? 128 ASN A C 1 ATOM 907 O O . ASN A 1 108 ? -10.050 1.470 18.189 1.00 5.65 ? 128 ASN A O 1 ATOM 908 C CB . ASN A 1 108 ? -11.136 3.527 20.415 1.00 6.61 ? 128 ASN A CB 1 ATOM 909 C CG . ASN A 1 108 ? -11.137 5.024 20.665 1.00 7.17 ? 128 ASN A CG 1 ATOM 910 O OD1 . ASN A 1 108 ? -11.449 5.813 19.779 1.00 7.89 ? 128 ASN A OD1 1 ATOM 911 N ND2 . ASN A 1 108 ? -10.773 5.411 21.868 1.00 8.79 ? 128 ASN A ND2 1 ATOM 912 N N . ALA A 1 109 ? -12.013 0.749 19.043 1.00 5.14 ? 129 ALA A N 1 ATOM 913 C CA . ALA A 1 109 ? -11.682 -0.648 18.766 1.00 4.93 ? 129 ALA A CA 1 ATOM 914 C C . ALA A 1 109 ? -11.383 -0.862 17.286 1.00 4.46 ? 129 ALA A C 1 ATOM 915 O O . ALA A 1 109 ? -10.436 -1.549 16.928 1.00 4.82 ? 129 ALA A O 1 ATOM 916 C CB . ALA A 1 109 ? -12.827 -1.547 19.205 1.00 5.27 ? 129 ALA A CB 1 ATOM 917 N N . LEU A 1 110 ? -12.221 -0.295 16.403 1.00 4.62 ? 130 LEU A N 1 ATOM 918 C CA . LEU A 1 110 ? -12.022 -0.436 14.981 1.00 4.59 ? 130 LEU A CA 1 ATOM 919 C C . LEU A 1 110 ? -10.713 0.249 14.541 1.00 4.41 ? 130 LEU A C 1 ATOM 920 O O . LEU A 1 110 ? -9.940 -0.319 13.741 1.00 4.83 ? 130 LEU A O 1 ATOM 921 C CB . LEU A 1 110 ? -13.236 0.089 14.211 1.00 5.03 ? 130 LEU A CB 1 ATOM 922 C CG . LEU A 1 110 ? -13.124 0.026 12.704 1.00 5.72 ? 130 LEU A CG 1 ATOM 923 C CD1 . LEU A 1 110 ? -12.819 -1.352 12.172 1.00 6.61 ? 130 LEU A CD1 1 ATOM 924 C CD2 . LEU A 1 110 ? -14.466 0.496 12.124 1.00 7.14 ? 130 LEU A CD2 1 ATOM 925 N N . LYS A 1 111 ? -10.464 1.463 15.037 1.00 4.48 ? 131 LYS A N 1 ATOM 926 C CA . LYS A 1 111 ? -9.217 2.129 14.684 1.00 4.47 ? 131 LYS A CA 1 ATOM 927 C C . LYS A 1 111 ? -8.005 1.327 15.162 1.00 4.47 ? 131 LYS A C 1 ATOM 928 O O . LYS A 1 111 ? -6.974 1.282 14.460 1.00 4.75 ? 131 LYS A O 1 ATOM 929 C CB . LYS A 1 111 ? -9.187 3.545 15.236 1.00 4.91 ? 131 LYS A CB 1 ATOM 930 C CG . LYS A 1 111 ? -10.276 4.442 14.640 1.00 5.66 ? 131 LYS A CG 1 ATOM 931 C CD . LYS A 1 111 ? -10.098 5.903 14.893 1.00 6.56 ? 131 LYS A CD 1 ATOM 932 C CE . LYS A 1 111 ? -10.330 6.286 16.316 1.00 6.85 ? 131 LYS A CE 1 ATOM 933 N NZ . LYS A 1 111 ? -10.280 7.782 16.461 1.00 9.02 ? 131 LYS A NZ 1 ATOM 934 N N . PHE A 1 112 ? -8.105 0.701 16.320 1.00 4.63 ? 132 PHE A N 1 ATOM 935 C CA . PHE A 1 112 ? -7.019 -0.165 16.797 1.00 4.35 ? 132 PHE A CA 1 ATOM 936 C C . PHE A 1 112 ? -6.826 -1.361 15.876 1.00 4.54 ? 132 PHE A C 1 ATOM 937 O O . PHE A 1 112 ? -5.674 -1.696 15.551 1.00 5.01 ? 132 PHE A O 1 ATOM 938 C CB . PHE A 1 112 ? -7.246 -0.664 18.240 1.00 4.44 ? 132 PHE A CB 1 ATOM 939 C CG . PHE A 1 112 ? -6.975 0.340 19.309 1.00 5.03 ? 132 PHE A CG 1 ATOM 940 C CD1 . PHE A 1 112 ? -5.758 1.001 19.392 1.00 7.00 ? 132 PHE A CD1 1 ATOM 941 C CD2 . PHE A 1 112 ? -7.905 0.587 20.310 1.00 6.35 ? 132 PHE A CD2 1 ATOM 942 C CE1 . PHE A 1 112 ? -5.486 1.870 20.421 1.00 8.95 ? 132 PHE A CE1 1 ATOM 943 C CE2 . PHE A 1 112 ? -7.643 1.477 21.324 1.00 7.56 ? 132 PHE A CE2 1 ATOM 944 C CZ . PHE A 1 112 ? -6.413 2.108 21.392 1.00 9.93 ? 132 PHE A CZ 1 ATOM 945 N N . VAL A 1 113 ? -7.884 -2.043 15.473 1.00 4.54 ? 133 VAL A N 1 ATOM 946 C CA . VAL A 1 113 ? -7.737 -3.191 14.604 1.00 4.39 ? 133 VAL A CA 1 ATOM 947 C C . VAL A 1 113 ? -7.091 -2.809 13.264 1.00 4.13 ? 133 VAL A C 1 ATOM 948 O O . VAL A 1 113 ? -6.183 -3.499 12.786 1.00 4.86 ? 133 VAL A O 1 ATOM 949 C CB . VAL A 1 113 ? -9.102 -3.886 14.409 1.00 4.93 ? 133 VAL A CB 1 ATOM 950 C CG1 . VAL A 1 113 ? -9.086 -4.911 13.307 1.00 5.61 ? 133 VAL A CG1 1 ATOM 951 C CG2 . VAL A 1 113 ? -9.565 -4.523 15.721 1.00 5.53 ? 133 VAL A CG2 1 ATOM 952 N N . VAL A 1 114 ? -7.552 -1.718 12.651 1.00 4.25 ? 134 VAL A N 1 ATOM 953 C CA . VAL A 1 114 ? -7.004 -1.266 11.382 1.00 4.47 ? 134 VAL A CA 1 ATOM 954 C C . VAL A 1 114 ? -5.482 -1.035 11.518 1.00 4.37 ? 134 VAL A C 1 ATOM 955 O O . VAL A 1 114 ? -4.713 -1.415 10.641 1.00 4.97 ? 134 VAL A O 1 ATOM 956 C CB . VAL A 1 114 ? -7.713 0.003 10.899 1.00 5.11 ? 134 VAL A CB 1 ATOM 957 C CG1 . VAL A 1 114 ? -6.975 0.653 9.734 1.00 5.62 ? 134 VAL A CG1 1 ATOM 958 C CG2 . VAL A 1 114 ? -9.156 -0.312 10.531 1.00 5.76 ? 134 VAL A CG2 1 ATOM 959 N N . HIS A 1 115 ? -5.103 -0.365 12.598 1.00 4.15 ? 135 HIS A N 1 ATOM 960 C CA . HIS A 1 115 ? -3.686 -0.033 12.791 1.00 4.03 ? 135 HIS A CA 1 ATOM 961 C C . HIS A 1 115 ? -2.835 -1.269 13.124 1.00 3.86 ? 135 HIS A C 1 ATOM 962 O O . HIS A 1 115 ? -1.774 -1.489 12.539 1.00 4.18 ? 135 HIS A O 1 ATOM 963 C CB . HIS A 1 115 ? -3.565 0.961 13.917 1.00 4.45 ? 135 HIS A CB 1 ATOM 964 C CG . HIS A 1 115 ? -2.158 1.444 14.132 1.00 4.18 ? 135 HIS A CG 1 ATOM 965 N ND1 . HIS A 1 115 ? -1.664 2.510 13.424 1.00 4.33 ? 135 HIS A ND1 1 ATOM 966 C CD2 . HIS A 1 115 ? -1.138 0.984 14.908 1.00 4.16 ? 135 HIS A CD2 1 ATOM 967 C CE1 . HIS A 1 115 ? -0.394 2.673 13.767 1.00 4.32 ? 135 HIS A CE1 1 ATOM 968 N NE2 . HIS A 1 115 ? -0.064 1.782 14.676 1.00 4.04 ? 135 HIS A NE2 1 ATOM 969 N N . ILE A 1 116 ? -3.296 -2.035 14.120 1.00 3.95 ? 136 ILE A N 1 ATOM 970 C CA . ILE A 1 116 ? -2.472 -3.105 14.685 1.00 3.99 ? 136 ILE A CA 1 ATOM 971 C C . ILE A 1 116 ? -2.304 -4.245 13.714 1.00 3.93 ? 136 ILE A C 1 ATOM 972 O O . ILE A 1 116 ? -1.223 -4.839 13.673 1.00 4.44 ? 136 ILE A O 1 ATOM 973 C CB . ILE A 1 116 ? -3.008 -3.516 16.066 1.00 4.50 ? 136 ILE A CB 1 ATOM 974 C CG1 . ILE A 1 116 ? -2.911 -2.356 17.056 1.00 4.92 ? 136 ILE A CG1 1 ATOM 975 C CG2 . ILE A 1 116 ? -2.288 -4.740 16.598 1.00 4.66 ? 136 ILE A CG2 1 ATOM 976 C CD1 . ILE A 1 116 ? -3.630 -2.559 18.359 1.00 5.52 ? 136 ILE A CD1 1 ATOM 977 N N . ILE A 1 117 ? -3.310 -4.605 12.925 1.00 3.95 ? 137 ILE A N 1 ATOM 978 C CA . ILE A 1 117 ? -3.061 -5.628 11.916 1.00 4.20 ? 137 ILE A CA 1 ATOM 979 C C . ILE A 1 117 ? -1.930 -5.161 10.987 1.00 4.14 ? 137 ILE A C 1 ATOM 980 O O . ILE A 1 117 ? -1.094 -5.965 10.574 1.00 4.71 ? 137 ILE A O 1 ATOM 981 C CB . ILE A 1 117 ? -4.342 -6.060 11.173 1.00 4.61 ? 137 ILE A CB 1 ATOM 982 C CG1 . ILE A 1 117 ? -5.262 -6.746 12.182 1.00 4.83 ? 137 ILE A CG1 1 ATOM 983 C CG2 . ILE A 1 117 ? -3.988 -6.964 10.003 1.00 5.00 ? 137 ILE A CG2 1 ATOM 984 C CD1 . ILE A 1 117 ? -6.554 -7.307 11.623 1.00 5.37 ? 137 ILE A CD1 1 ATOM 985 N N . GLY A 1 118 ? -1.908 -3.865 10.634 1.00 4.10 ? 138 GLY A N 1 ATOM 986 C CA . GLY A 1 118 ? -0.747 -3.348 9.919 1.00 4.14 ? 138 GLY A CA 1 ATOM 987 C C . GLY A 1 118 ? 0.580 -3.555 10.675 1.00 3.78 ? 138 GLY A C 1 ATOM 988 O O . GLY A 1 118 ? 1.525 -4.118 10.112 1.00 4.20 ? 138 GLY A O 1 ATOM 989 N N . ASP A 1 119 ? 0.634 -3.130 11.930 1.00 3.46 ? 139 ASP A N 1 ATOM 990 C CA . ASP A 1 119 ? 1.892 -3.228 12.698 1.00 3.74 ? 139 ASP A CA 1 ATOM 991 C C . ASP A 1 119 ? 2.386 -4.659 12.842 1.00 3.74 ? 139 ASP A C 1 ATOM 992 O O . ASP A 1 119 ? 3.602 -4.893 12.823 1.00 4.35 ? 139 ASP A O 1 ATOM 993 C CB . ASP A 1 119 ? 1.718 -2.591 14.083 1.00 3.83 ? 139 ASP A CB 1 ATOM 994 C CG . ASP A 1 119 ? 2.027 -1.075 14.134 1.00 4.07 ? 139 ASP A CG 1 ATOM 995 O OD1 . ASP A 1 119 ? 2.533 -0.582 13.097 1.00 4.69 ? 139 ASP A OD1 1 ATOM 996 O OD2 . ASP A 1 119 ? 1.759 -0.490 15.189 1.00 4.52 ? 139 ASP A OD2 1 ATOM 997 N N . ILE A 1 120 ? 1.479 -5.641 13.002 1.00 3.83 ? 140 ILE A N 1 ATOM 998 C CA . ILE A 1 120 ? 1.912 -7.029 13.184 1.00 4.11 ? 140 ILE A CA 1 ATOM 999 C C . ILE A 1 120 ? 2.783 -7.472 11.996 1.00 4.06 ? 140 ILE A C 1 ATOM 1000 O O . ILE A 1 120 ? 3.675 -8.311 12.151 1.00 4.64 ? 140 ILE A O 1 ATOM 1001 C CB . ILE A 1 120 ? 0.688 -7.944 13.348 1.00 4.42 ? 140 ILE A CB 1 ATOM 1002 C CG1 . ILE A 1 120 ? 0.054 -7.726 14.720 1.00 4.40 ? 140 ILE A CG1 1 ATOM 1003 C CG2 . ILE A 1 120 ? 1.055 -9.411 13.135 1.00 5.13 ? 140 ILE A CG2 1 ATOM 1004 C CD1 . ILE A 1 120 ? -1.343 -8.336 14.886 1.00 5.65 ? 140 ILE A CD1 1 ATOM 1005 N N . HIS A 1 121 ? 2.508 -6.931 10.805 1.00 3.71 ? 141 HIS A N 1 ATOM 1006 C CA . HIS A 1 121 ? 3.238 -7.343 9.603 1.00 3.95 ? 141 HIS A CA 1 ATOM 1007 C C . HIS A 1 121 ? 4.615 -6.680 9.400 1.00 4.08 ? 141 HIS A C 1 ATOM 1008 O O . HIS A 1 121 ? 5.278 -7.038 8.445 1.00 5.25 ? 141 HIS A O 1 ATOM 1009 C CB . HIS A 1 121 ? 2.314 -7.176 8.385 1.00 4.12 ? 141 HIS A CB 1 ATOM 1010 C CG . HIS A 1 121 ? 1.219 -8.188 8.375 1.00 4.24 ? 141 HIS A CG 1 ATOM 1011 N ND1 . HIS A 1 121 ? 0.057 -8.097 9.126 1.00 4.27 ? 141 HIS A ND1 1 ATOM 1012 C CD2 . HIS A 1 121 ? 1.161 -9.388 7.758 1.00 4.46 ? 141 HIS A CD2 1 ATOM 1013 C CE1 . HIS A 1 121 ? -0.655 -9.199 8.932 1.00 4.35 ? 141 HIS A CE1 1 ATOM 1014 N NE2 . HIS A 1 121 ? -0.031 -9.999 8.097 1.00 5.00 ? 141 HIS A NE2 1 ATOM 1015 N N . GLN A 1 122 ? 4.962 -5.715 10.249 1.00 4.25 ? 142 GLN A N 1 ATOM 1016 C CA . GLN A 1 122 ? 6.296 -5.137 10.187 1.00 4.39 ? 142 GLN A CA 1 ATOM 1017 C C . GLN A 1 122 ? 7.166 -6.042 11.072 1.00 4.01 ? 142 GLN A C 1 ATOM 1018 O O . GLN A 1 122 ? 6.938 -6.093 12.264 1.00 4.28 ? 142 GLN A O 1 ATOM 1019 C CB . GLN A 1 122 ? 6.229 -3.689 10.684 1.00 4.59 ? 142 GLN A CB 1 ATOM 1020 C CG . GLN A 1 122 ? 7.361 -2.776 10.228 1.00 5.13 ? 142 GLN A CG 1 ATOM 1021 C CD . GLN A 1 122 ? 8.699 -3.005 10.913 1.00 4.69 ? 142 GLN A CD 1 ATOM 1022 O OE1 . GLN A 1 122 ? 9.257 -4.085 10.832 1.00 5.15 ? 142 GLN A OE1 1 ATOM 1023 N NE2 . GLN A 1 122 ? 9.212 -1.966 11.570 1.00 4.85 ? 142 GLN A NE2 1 ATOM 1024 N N . PRO A 1 123 ? 8.112 -6.817 10.495 1.00 4.18 ? 143 PRO A N 1 ATOM 1025 C CA . PRO A 1 123 ? 8.772 -7.860 11.299 1.00 4.33 ? 143 PRO A CA 1 ATOM 1026 C C . PRO A 1 123 ? 9.379 -7.408 12.616 1.00 3.97 ? 143 PRO A C 1 ATOM 1027 O O . PRO A 1 123 ? 9.370 -8.182 13.577 1.00 4.36 ? 143 PRO A O 1 ATOM 1028 C CB . PRO A 1 123 ? 9.847 -8.388 10.329 1.00 4.69 ? 143 PRO A CB 1 ATOM 1029 C CG . PRO A 1 123 ? 9.275 -8.166 8.968 1.00 5.16 ? 143 PRO A CG 1 ATOM 1030 C CD . PRO A 1 123 ? 8.594 -6.798 9.104 1.00 4.56 ? 143 PRO A CD 1 ATOM 1031 N N . LEU A 1 124 ? 9.935 -6.191 12.679 1.00 4.05 ? 144 LEU A N 1 ATOM 1032 C CA . LEU A 1 124 ? 10.519 -5.728 13.933 1.00 4.24 ? 144 LEU A CA 1 ATOM 1033 C C . LEU A 1 124 ? 9.504 -5.386 15.008 1.00 4.13 ? 144 LEU A C 1 ATOM 1034 O O . LEU A 1 124 ? 9.886 -5.212 16.175 1.00 5.38 ? 144 LEU A O 1 ATOM 1035 C CB . LEU A 1 124 ? 11.498 -4.579 13.692 1.00 4.54 ? 144 LEU A CB 1 ATOM 1036 C CG . LEU A 1 124 ? 12.857 -4.986 13.118 1.00 5.12 ? 144 LEU A CG 1 ATOM 1037 C CD1 . LEU A 1 124 ? 13.628 -3.761 12.664 1.00 5.72 ? 144 LEU A CD1 1 ATOM 1038 C CD2 . LEU A 1 124 ? 13.659 -5.765 14.139 1.00 5.47 ? 144 LEU A CD2 1 ATOM 1039 N N . HIS A 1 125 ? 8.210 -5.337 14.638 1.00 4.01 ? 145 HIS A N 1 ATOM 1040 C CA . HIS A 1 125 ? 7.110 -5.340 15.616 1.00 3.90 ? 145 HIS A CA 1 ATOM 1041 C C . HIS A 1 125 ? 6.825 -6.712 16.202 1.00 3.79 ? 145 HIS A C 1 ATOM 1042 O O . HIS A 1 125 ? 5.897 -6.858 16.989 1.00 4.56 ? 145 HIS A O 1 ATOM 1043 C CB . HIS A 1 125 ? 5.857 -4.737 14.970 1.00 4.16 ? 145 HIS A CB 1 ATOM 1044 C CG . HIS A 1 125 ? 5.874 -3.245 14.841 1.00 4.07 ? 145 HIS A CG 1 ATOM 1045 N ND1 . HIS A 1 125 ? 4.987 -2.476 15.533 1.00 4.54 ? 145 HIS A ND1 1 ATOM 1046 C CD2 . HIS A 1 125 ? 6.634 -2.367 14.128 1.00 4.50 ? 145 HIS A CD2 1 ATOM 1047 C CE1 . HIS A 1 125 ? 5.215 -1.201 15.291 1.00 5.03 ? 145 HIS A CE1 1 ATOM 1048 N NE2 . HIS A 1 125 ? 6.204 -1.098 14.428 1.00 4.54 ? 145 HIS A NE2 1 ATOM 1049 N N . ASP A 1 126 ? 7.622 -7.712 15.831 1.00 4.07 ? 146 ASP A N 1 ATOM 1050 C CA . ASP A 1 126 ? 7.518 -9.076 16.335 1.00 4.35 ? 146 ASP A CA 1 ATOM 1051 C C . ASP A 1 126 ? 8.883 -9.565 16.838 1.00 4.25 ? 146 ASP A C 1 ATOM 1052 O O . ASP A 1 126 ? 9.228 -10.721 16.643 1.00 5.99 ? 146 ASP A O 1 ATOM 1053 C CB . ASP A 1 126 ? 6.974 -10.048 15.254 1.00 4.34 ? 146 ASP A CB 1 ATOM 1054 C CG . ASP A 1 126 ? 5.662 -9.559 14.676 1.00 4.23 ? 146 ASP A CG 1 ATOM 1055 O OD1 . ASP A 1 126 ? 4.603 -9.737 15.259 1.00 5.24 ? 146 ASP A OD1 1 ATOM 1056 O OD2 . ASP A 1 126 ? 5.783 -8.967 13.558 1.00 5.49 ? 146 ASP A OD2 1 ATOM 1057 N N . GLU A 1 127 ? 9.632 -8.679 17.503 1.00 4.86 ? 147 GLU A N 1 ATOM 1058 C CA . GLU A 1 127 ? 11.018 -8.994 17.893 1.00 4.93 ? 147 GLU A CA 1 ATOM 1059 C C . GLU A 1 127 ? 11.400 -8.139 19.094 1.00 4.50 ? 147 GLU A C 1 ATOM 1060 O O . GLU A 1 127 ? 11.225 -6.934 19.066 1.00 5.11 ? 147 GLU A O 1 ATOM 1061 C CB . GLU A 1 127 ? 11.949 -8.712 16.723 1.00 5.22 ? 147 GLU A CB 1 ATOM 1062 C CG . GLU A 1 127 ? 13.435 -8.867 17.077 1.00 5.76 ? 147 GLU A CG 1 ATOM 1063 C CD . GLU A 1 127 ? 13.732 -10.193 17.748 1.00 5.90 ? 147 GLU A CD 1 ATOM 1064 O OE1 . GLU A 1 127 ? 13.249 -11.216 17.193 1.00 6.24 ? 147 GLU A OE1 1 ATOM 1065 O OE2 . GLU A 1 127 ? 14.455 -10.240 18.787 1.00 6.29 ? 147 GLU A OE2 1 ATOM 1066 N N . ASN A 1 128 ? 11.958 -8.759 20.135 1.00 4.58 ? 148 ASN A N 1 ATOM 1067 C CA . ASN A 1 128 ? 12.417 -8.011 21.286 1.00 5.13 ? 148 ASN A CA 1 ATOM 1068 C C . ASN A 1 128 ? 13.697 -7.225 21.077 1.00 5.28 ? 148 ASN A C 1 ATOM 1069 O O . ASN A 1 128 ? 13.852 -6.162 21.663 1.00 5.97 ? 148 ASN A O 1 ATOM 1070 C CB . ASN A 1 128 ? 12.647 -8.923 22.501 1.00 5.27 ? 148 ASN A CB 1 ATOM 1071 C CG . ASN A 1 128 ? 12.878 -8.142 23.748 1.00 5.97 ? 148 ASN A CG 1 ATOM 1072 O OD1 . ASN A 1 128 ? 12.020 -7.365 24.165 1.00 6.88 ? 148 ASN A OD1 1 ATOM 1073 N ND2 . ASN A 1 128 ? 14.049 -8.334 24.379 1.00 7.77 ? 148 ASN A ND2 1 ATOM 1074 N N . LEU A 1 129 ? 14.651 -7.787 20.332 1.00 5.54 ? 149 LEU A N 1 ATOM 1075 C CA . LEU A 1 129 ? 16.037 -7.284 20.334 1.00 6.03 ? 149 LEU A CA 1 ATOM 1076 C C . LEU A 1 129 ? 16.080 -5.766 20.187 1.00 5.68 ? 149 LEU A C 1 ATOM 1077 O O . LEU A 1 129 ? 15.569 -5.227 19.211 1.00 6.24 ? 149 LEU A O 1 ATOM 1078 C CB . LEU A 1 129 ? 16.819 -7.928 19.212 1.00 6.88 ? 149 LEU A CB 1 ATOM 1079 C CG . LEU A 1 129 ? 18.290 -7.515 19.104 1.00 7.82 ? 149 LEU A CG 1 ATOM 1080 C CD1 . LEU A 1 129 ? 19.130 -7.891 20.337 1.00 8.90 ? 149 LEU A CD1 1 ATOM 1081 C CD2 . LEU A 1 129 ? 18.923 -8.053 17.833 1.00 9.20 ? 149 LEU A CD2 1 ATOM 1082 N N . GLU A 1 130 ? 16.756 -5.123 21.146 1.00 6.00 ? 150 GLU A N 1 ATOM 1083 C CA . GLU A 1 130 ? 16.996 -3.675 21.078 1.00 6.79 ? 150 GLU A CA 1 ATOM 1084 C C . GLU A 1 130 ? 15.688 -2.904 20.859 1.00 5.80 ? 150 GLU A C 1 ATOM 1085 O O . GLU A 1 130 ? 15.622 -1.989 20.043 1.00 6.73 ? 150 GLU A O 1 ATOM 1086 C CB A GLU A 1 130 ? 17.996 -3.383 19.959 0.60 8.59 ? 150 GLU A CB 1 ATOM 1087 C CB B GLU A 1 130 ? 18.146 -3.314 20.119 0.40 7.00 ? 150 GLU A CB 1 ATOM 1088 C CG A GLU A 1 130 ? 19.338 -4.063 20.142 0.60 10.57 ? 150 GLU A CG 1 ATOM 1089 C CG B GLU A 1 130 ? 19.517 -3.756 20.638 0.40 6.67 ? 150 GLU A CG 1 ATOM 1090 C CD A GLU A 1 130 ? 20.332 -3.209 20.857 0.60 13.95 ? 150 GLU A CD 1 ATOM 1091 C CD B GLU A 1 130 ? 20.695 -3.249 19.811 0.40 8.61 ? 150 GLU A CD 1 ATOM 1092 O OE1 A GLU A 1 130 ? 21.509 -3.611 20.874 0.60 16.38 ? 150 GLU A OE1 1 ATOM 1093 O OE1 B GLU A 1 130 ? 20.863 -2.013 19.740 0.40 9.57 ? 150 GLU A OE1 1 ATOM 1094 O OE2 A GLU A 1 130 ? 19.954 -2.149 21.390 0.60 16.68 ? 150 GLU A OE2 1 ATOM 1095 O OE2 B GLU A 1 130 ? 21.477 -4.055 19.258 0.40 10.01 ? 150 GLU A OE2 1 ATOM 1096 N N . ALA A 1 131 ? 14.674 -3.312 21.634 1.00 6.13 ? 151 ALA A N 1 ATOM 1097 C CA . ALA A 1 131 ? 13.343 -2.701 21.577 1.00 6.48 ? 151 ALA A CA 1 ATOM 1098 C C . ALA A 1 131 ? 12.804 -2.690 20.154 1.00 5.48 ? 151 ALA A C 1 ATOM 1099 O O . ALA A 1 131 ? 12.459 -1.665 19.557 1.00 5.96 ? 151 ALA A O 1 ATOM 1100 C CB . ALA A 1 131 ? 13.328 -1.300 22.173 1.00 7.84 ? 151 ALA A CB 1 ATOM 1101 N N . GLY A 1 132 ? 12.737 -3.876 19.553 1.00 5.41 ? 152 GLY A N 1 ATOM 1102 C CA . GLY A 1 132 ? 12.276 -3.967 18.191 1.00 4.86 ? 152 GLY A CA 1 ATOM 1103 C C . GLY A 1 132 ? 13.159 -3.272 17.191 1.00 4.80 ? 152 GLY A C 1 ATOM 1104 O O . GLY A 1 132 ? 12.716 -2.723 16.183 1.00 4.91 ? 152 GLY A O 1 ATOM 1105 N N . GLY A 1 133 ? 14.488 -3.294 17.455 1.00 5.22 ? 153 GLY A N 1 ATOM 1106 C CA . GLY A 1 133 ? 15.448 -2.633 16.577 1.00 5.66 ? 153 GLY A CA 1 ATOM 1107 C C . GLY A 1 133 ? 15.590 -1.133 16.729 1.00 5.56 ? 153 GLY A C 1 ATOM 1108 O O . GLY A 1 133 ? 16.397 -0.522 16.038 1.00 6.70 ? 153 GLY A O 1 ATOM 1109 N N . ASN A 1 134 ? 14.804 -0.511 17.625 1.00 5.55 ? 154 ASN A N 1 ATOM 1110 C CA . ASN A 1 134 ? 14.955 0.926 17.876 1.00 6.10 ? 154 ASN A CA 1 ATOM 1111 C C . ASN A 1 134 ? 16.318 1.306 18.427 1.00 6.60 ? 154 ASN A C 1 ATOM 1112 O O . ASN A 1 134 ? 16.787 2.415 18.175 1.00 8.18 ? 154 ASN A O 1 ATOM 1113 C CB . ASN A 1 134 ? 13.855 1.425 18.810 1.00 6.61 ? 154 ASN A CB 1 ATOM 1114 C CG . ASN A 1 134 ? 12.586 1.645 18.082 1.00 6.74 ? 154 ASN A CG 1 ATOM 1115 O OD1 . ASN A 1 134 ? 12.461 2.580 17.302 1.00 8.38 ? 154 ASN A OD1 1 ATOM 1116 N ND2 . ASN A 1 134 ? 11.599 0.770 18.298 1.00 7.37 ? 154 ASN A ND2 1 ATOM 1117 N N . GLY A 1 135 ? 16.946 0.375 19.138 1.00 6.53 ? 155 GLY A N 1 ATOM 1118 C CA . GLY A 1 135 ? 18.274 0.637 19.696 1.00 7.44 ? 155 GLY A CA 1 ATOM 1119 C C . GLY A 1 135 ? 19.414 0.435 18.739 1.00 7.71 ? 155 GLY A C 1 ATOM 1120 O O . GLY A 1 135 ? 20.570 0.649 19.128 1.00 10.76 ? 155 GLY A O 1 ATOM 1121 N N . ILE A 1 136 ? 19.168 -0.021 17.509 1.00 6.91 ? 156 ILE A N 1 ATOM 1122 C CA . ILE A 1 136 ? 20.239 -0.293 16.525 1.00 7.47 ? 156 ILE A CA 1 ATOM 1123 C C . ILE A 1 136 ? 20.378 0.928 15.636 1.00 6.98 ? 156 ILE A C 1 ATOM 1124 O O . ILE A 1 136 ? 19.569 1.107 14.708 1.00 7.32 ? 156 ILE A O 1 ATOM 1125 C CB . ILE A 1 136 ? 19.949 -1.573 15.722 1.00 8.09 ? 156 ILE A CB 1 ATOM 1126 C CG1 . ILE A 1 136 ? 19.738 -2.789 16.628 1.00 9.20 ? 156 ILE A CG1 1 ATOM 1127 C CG2 . ILE A 1 136 ? 21.028 -1.825 14.689 1.00 8.24 ? 156 ILE A CG2 1 ATOM 1128 C CD1 . ILE A 1 136 ? 19.161 -4.014 15.943 1.00 11.29 ? 156 ILE A CD1 1 ATOM 1129 N N . ASP A 1 137 ? 21.348 1.804 15.904 1.00 7.38 ? 157 ASP A N 1 ATOM 1130 C CA . ASP A 1 137 ? 21.563 2.952 15.066 1.00 6.97 ? 157 ASP A CA 1 ATOM 1131 C C . ASP A 1 137 ? 22.140 2.515 13.728 1.00 7.00 ? 157 ASP A C 1 ATOM 1132 O O . ASP A 1 137 ? 23.035 1.657 13.702 1.00 8.98 ? 157 ASP A O 1 ATOM 1133 C CB . ASP A 1 137 ? 22.497 3.931 15.771 1.00 10.07 ? 157 ASP A CB 1 ATOM 1134 C CG . ASP A 1 137 ? 21.818 4.757 16.840 1.00 13.32 ? 157 ASP A CG 1 ATOM 1135 O OD1 . ASP A 1 137 ? 20.573 4.667 17.003 1.00 16.19 ? 157 ASP A OD1 1 ATOM 1136 O OD2 . ASP A 1 137 ? 22.556 5.539 17.492 1.00 21.39 ? 157 ASP A OD2 1 ATOM 1137 N N . VAL A 1 138 ? 21.683 3.114 12.655 1.00 6.45 ? 158 VAL A N 1 ATOM 1138 C CA . VAL A 1 138 ? 22.136 2.810 11.311 1.00 6.40 ? 158 VAL A CA 1 ATOM 1139 C C . VAL A 1 138 ? 22.239 4.100 10.516 1.00 6.90 ? 158 VAL A C 1 ATOM 1140 O O . VAL A 1 138 ? 21.705 5.134 10.919 1.00 8.01 ? 158 VAL A O 1 ATOM 1141 C CB . VAL A 1 138 ? 21.183 1.795 10.600 1.00 6.20 ? 158 VAL A CB 1 ATOM 1142 C CG1 . VAL A 1 138 ? 21.022 0.532 11.402 1.00 6.47 ? 158 VAL A CG1 1 ATOM 1143 C CG2 . VAL A 1 138 ? 19.809 2.411 10.296 1.00 6.74 ? 158 VAL A CG2 1 ATOM 1144 N N . THR A 1 139 ? 22.875 4.017 9.342 1.00 6.35 ? 159 THR A N 1 ATOM 1145 C CA . THR A 1 139 ? 22.889 5.129 8.406 1.00 7.00 ? 159 THR A CA 1 ATOM 1146 C C . THR A 1 139 ? 22.059 4.736 7.178 1.00 7.08 ? 159 THR A C 1 ATOM 1147 O O . THR A 1 139 ? 22.241 3.640 6.616 1.00 7.31 ? 159 THR A O 1 ATOM 1148 C CB . THR A 1 139 ? 24.355 5.448 7.992 1.00 8.13 ? 159 THR A CB 1 ATOM 1149 O OG1 . THR A 1 139 ? 25.115 5.680 9.165 1.00 10.46 ? 159 THR A OG1 1 ATOM 1150 C CG2 . THR A 1 139 ? 24.438 6.654 7.102 1.00 10.40 ? 159 THR A CG2 1 ATOM 1151 N N . TYR A 1 140 ? 21.184 5.644 6.760 1.00 6.75 ? 160 TYR A N 1 ATOM 1152 C CA . TYR A 1 140 ? 20.342 5.415 5.590 1.00 6.74 ? 160 TYR A CA 1 ATOM 1153 C C . TYR A 1 140 ? 20.439 6.639 4.693 1.00 7.04 ? 160 TYR A C 1 ATOM 1154 O O . TYR A 1 140 ? 19.978 7.719 5.087 1.00 9.23 ? 160 TYR A O 1 ATOM 1155 C CB . TYR A 1 140 ? 18.869 5.136 6.011 1.00 6.57 ? 160 TYR A CB 1 ATOM 1156 C CG . TYR A 1 140 ? 18.087 4.515 4.888 1.00 6.06 ? 160 TYR A CG 1 ATOM 1157 C CD1 . TYR A 1 140 ? 17.486 5.291 3.903 1.00 6.46 ? 160 TYR A CD1 1 ATOM 1158 C CD2 . TYR A 1 140 ? 18.022 3.137 4.766 1.00 5.78 ? 160 TYR A CD2 1 ATOM 1159 C CE1 . TYR A 1 140 ? 16.859 4.699 2.829 1.00 6.14 ? 160 TYR A CE1 1 ATOM 1160 C CE2 . TYR A 1 140 ? 17.377 2.534 3.718 1.00 5.49 ? 160 TYR A CE2 1 ATOM 1161 C CZ . TYR A 1 140 ? 16.791 3.307 2.735 1.00 6.09 ? 160 TYR A CZ 1 ATOM 1162 O OH . TYR A 1 140 ? 16.163 2.660 1.700 1.00 7.11 ? 160 TYR A OH 1 ATOM 1163 N N A ASP A 1 141 ? 21.022 6.476 3.497 0.50 7.50 ? 161 ASP A N 1 ATOM 1164 N N B ASP A 1 141 ? 21.017 6.490 3.489 0.50 7.33 ? 161 ASP A N 1 ATOM 1165 C CA A ASP A 1 141 ? 21.318 7.579 2.601 0.50 8.56 ? 161 ASP A CA 1 ATOM 1166 C CA B ASP A 1 141 ? 21.291 7.609 2.591 0.50 8.20 ? 161 ASP A CA 1 ATOM 1167 C C A ASP A 1 141 ? 21.908 8.772 3.353 0.50 9.21 ? 161 ASP A C 1 ATOM 1168 C C B ASP A 1 141 ? 21.906 8.787 3.355 0.50 9.04 ? 161 ASP A C 1 ATOM 1169 O O A ASP A 1 141 ? 21.467 9.915 3.216 0.50 11.46 ? 161 ASP A O 1 ATOM 1170 O O B ASP A 1 141 ? 21.482 9.939 3.225 0.50 11.24 ? 161 ASP A O 1 ATOM 1171 C CB A ASP A 1 141 ? 20.094 7.966 1.794 0.50 9.78 ? 161 ASP A CB 1 ATOM 1172 C CB B ASP A 1 141 ? 20.039 8.003 1.811 0.50 9.00 ? 161 ASP A CB 1 ATOM 1173 C CG A ASP A 1 141 ? 20.414 8.994 0.741 0.50 11.08 ? 161 ASP A CG 1 ATOM 1174 C CG B ASP A 1 141 ? 20.352 8.885 0.603 0.50 9.81 ? 161 ASP A CG 1 ATOM 1175 O OD1 A ASP A 1 141 ? 21.432 8.809 0.021 0.50 12.30 ? 161 ASP A OD1 1 ATOM 1176 O OD1 B ASP A 1 141 ? 21.564 9.152 0.334 0.50 9.83 ? 161 ASP A OD1 1 ATOM 1177 O OD2 A ASP A 1 141 ? 19.637 9.971 0.638 0.50 13.63 ? 161 ASP A OD2 1 ATOM 1178 O OD2 B ASP A 1 141 ? 19.362 9.312 -0.057 0.50 10.09 ? 161 ASP A OD2 1 ATOM 1179 N N . GLY A 1 142 ? 22.901 8.456 4.172 1.00 8.76 ? 162 GLY A N 1 ATOM 1180 C CA . GLY A 1 142 ? 23.687 9.455 4.886 1.00 10.40 ? 162 GLY A CA 1 ATOM 1181 C C . GLY A 1 142 ? 23.095 9.950 6.184 1.00 11.47 ? 162 GLY A C 1 ATOM 1182 O O . GLY A 1 142 ? 23.765 10.657 6.938 1.00 14.67 ? 162 GLY A O 1 ATOM 1183 N N . GLU A 1 143 ? 21.835 9.611 6.469 1.00 12.30 ? 163 GLU A N 1 ATOM 1184 C CA . GLU A 1 143 ? 21.177 10.064 7.677 1.00 13.39 ? 163 GLU A CA 1 ATOM 1185 C C . GLU A 1 143 ? 21.319 9.051 8.785 1.00 11.06 ? 163 GLU A C 1 ATOM 1186 O O . GLU A 1 143 ? 21.093 7.862 8.564 1.00 10.07 ? 163 GLU A O 1 ATOM 1187 C CB . GLU A 1 143 ? 19.709 10.228 7.368 1.00 16.50 ? 163 GLU A CB 1 ATOM 1188 C CG . GLU A 1 143 ? 18.752 10.662 8.464 1.00 21.36 ? 163 GLU A CG 1 ATOM 1189 C CD . GLU A 1 143 ? 17.343 10.348 8.013 0.50 22.65 ? 163 GLU A CD 1 ATOM 1190 O OE1 . GLU A 1 143 ? 16.771 9.338 8.485 0.50 26.57 ? 163 GLU A OE1 1 ATOM 1191 O OE2 . GLU A 1 143 ? 16.840 11.069 7.131 0.50 22.01 ? 163 GLU A OE2 1 ATOM 1192 N N . THR A 1 144 ? 21.606 9.524 9.997 1.00 11.18 ? 164 THR A N 1 ATOM 1193 C CA . THR A 1 144 ? 21.595 8.654 11.168 1.00 9.38 ? 164 THR A CA 1 ATOM 1194 C C . THR A 1 144 ? 20.163 8.432 11.640 1.00 8.60 ? 164 THR A C 1 ATOM 1195 O O . THR A 1 144 ? 19.435 9.374 11.916 1.00 10.35 ? 164 THR A O 1 ATOM 1196 C CB . THR A 1 144 ? 22.477 9.191 12.313 1.00 11.86 ? 164 THR A CB 1 ATOM 1197 O OG1 . THR A 1 144 ? 23.830 9.318 11.849 1.00 15.35 ? 164 THR A OG1 1 ATOM 1198 C CG2 . THR A 1 144 ? 22.451 8.279 13.538 1.00 15.18 ? 164 THR A CG2 1 ATOM 1199 N N . THR A 1 145 ? 19.793 7.165 11.743 1.00 7.29 ? 165 THR A N 1 ATOM 1200 C CA . THR A 1 145 ? 18.458 6.765 12.154 1.00 7.04 ? 165 THR A CA 1 ATOM 1201 C C . THR A 1 145 ? 18.617 5.416 12.876 1.00 6.45 ? 165 THR A C 1 ATOM 1202 O O . THR A 1 145 ? 19.697 5.153 13.421 1.00 7.15 ? 165 THR A O 1 ATOM 1203 C CB . THR A 1 145 ? 17.485 6.797 10.954 1.00 8.41 ? 165 THR A CB 1 ATOM 1204 O OG1 . THR A 1 145 ? 16.167 6.459 11.396 1.00 9.36 ? 165 THR A OG1 1 ATOM 1205 C CG2 . THR A 1 145 ? 17.927 5.908 9.814 1.00 8.75 ? 165 THR A CG2 1 ATOM 1206 N N . ASN A 1 146 ? 17.565 4.599 12.921 1.00 6.57 ? 166 ASN A N 1 ATOM 1207 C CA . ASN A 1 146 ? 17.669 3.304 13.549 1.00 6.19 ? 166 ASN A CA 1 ATOM 1208 C C . ASN A 1 146 ? 16.962 2.265 12.704 1.00 5.69 ? 166 ASN A C 1 ATOM 1209 O O . ASN A 1 146 ? 16.206 2.582 11.771 1.00 5.68 ? 166 ASN A O 1 ATOM 1210 C CB . ASN A 1 146 ? 17.168 3.311 14.994 1.00 6.74 ? 166 ASN A CB 1 ATOM 1211 C CG . ASN A 1 146 ? 15.689 3.596 15.064 1.00 6.55 ? 166 ASN A CG 1 ATOM 1212 O OD1 . ASN A 1 146 ? 14.865 2.756 14.658 1.00 6.98 ? 166 ASN A OD1 1 ATOM 1213 N ND2 . ASN A 1 146 ? 15.331 4.770 15.554 1.00 9.75 ? 166 ASN A ND2 1 ATOM 1214 N N . LEU A 1 147 ? 17.277 0.996 12.976 1.00 5.45 ? 167 LEU A N 1 ATOM 1215 C CA . LEU A 1 147 ? 16.809 -0.082 12.117 1.00 5.14 ? 167 LEU A CA 1 ATOM 1216 C C . LEU A 1 147 ? 15.279 -0.198 12.095 1.00 4.73 ? 167 LEU A C 1 ATOM 1217 O O . LEU A 1 147 ? 14.671 -0.488 11.048 1.00 5.48 ? 167 LEU A O 1 ATOM 1218 C CB . LEU A 1 147 ? 17.454 -1.407 12.522 1.00 5.95 ? 167 LEU A CB 1 ATOM 1219 C CG . LEU A 1 147 ? 17.313 -2.552 11.524 1.00 6.62 ? 167 LEU A CG 1 ATOM 1220 C CD1 . LEU A 1 147 ? 18.016 -2.262 10.207 1.00 7.24 ? 167 LEU A CD1 1 ATOM 1221 C CD2 . LEU A 1 147 ? 17.810 -3.847 12.130 1.00 6.96 ? 167 LEU A CD2 1 ATOM 1222 N N . HIS A 1 148 ? 14.655 0.003 13.254 1.00 4.75 ? 168 HIS A N 1 ATOM 1223 C CA . HIS A 1 148 ? 13.189 0.026 13.296 1.00 4.52 ? 168 HIS A CA 1 ATOM 1224 C C . HIS A 1 148 ? 12.626 1.057 12.325 1.00 4.70 ? 168 HIS A C 1 ATOM 1225 O O . HIS A 1 148 ? 11.676 0.774 11.575 1.00 4.55 ? 168 HIS A O 1 ATOM 1226 C CB . HIS A 1 148 ? 12.715 0.292 14.712 1.00 4.79 ? 168 HIS A CB 1 ATOM 1227 C CG . HIS A 1 148 ? 11.228 0.101 14.866 1.00 4.75 ? 168 HIS A CG 1 ATOM 1228 N ND1 . HIS A 1 148 ? 10.682 -1.050 15.370 1.00 4.92 ? 168 HIS A ND1 1 ATOM 1229 C CD2 . HIS A 1 148 ? 10.179 0.870 14.507 1.00 4.92 ? 168 HIS A CD2 1 ATOM 1230 C CE1 . HIS A 1 148 ? 9.351 -0.966 15.328 1.00 4.76 ? 168 HIS A CE1 1 ATOM 1231 N NE2 . HIS A 1 148 ? 9.007 0.184 14.788 1.00 4.53 ? 168 HIS A NE2 1 ATOM 1232 N N . HIS A 1 149 ? 13.166 2.257 12.393 1.00 4.85 ? 169 HIS A N 1 ATOM 1233 C CA . HIS A 1 149 ? 12.661 3.362 11.616 1.00 4.85 ? 169 HIS A CA 1 ATOM 1234 C C . HIS A 1 149 ? 12.818 3.114 10.112 1.00 4.41 ? 169 HIS A C 1 ATOM 1235 O O . HIS A 1 149 ? 11.945 3.543 9.342 1.00 5.32 ? 169 HIS A O 1 ATOM 1236 C CB . HIS A 1 149 ? 13.395 4.650 12.007 1.00 5.76 ? 169 HIS A CB 1 ATOM 1237 C CG . HIS A 1 149 ? 12.745 5.887 11.479 1.00 5.90 ? 169 HIS A CG 1 ATOM 1238 N ND1 . HIS A 1 149 ? 13.004 6.461 10.259 1.00 7.08 ? 169 HIS A ND1 1 ATOM 1239 C CD2 . HIS A 1 149 ? 11.761 6.639 12.033 1.00 8.36 ? 169 HIS A CD2 1 ATOM 1240 C CE1 . HIS A 1 149 ? 12.258 7.536 10.104 1.00 7.18 ? 169 HIS A CE1 1 ATOM 1241 N NE2 . HIS A 1 149 ? 11.472 7.646 11.156 1.00 9.19 ? 169 HIS A NE2 1 ATOM 1242 N N . ILE A 1 150 ? 13.904 2.476 9.657 1.00 4.70 ? 170 ILE A N 1 ATOM 1243 C CA . ILE A 1 150 ? 14.017 2.278 8.216 1.00 4.60 ? 170 ILE A CA 1 ATOM 1244 C C . ILE A 1 150 ? 12.982 1.266 7.694 1.00 4.37 ? 170 ILE A C 1 ATOM 1245 O O . ILE A 1 150 ? 12.551 1.374 6.546 1.00 4.93 ? 170 ILE A O 1 ATOM 1246 C CB . ILE A 1 150 ? 15.451 1.955 7.727 1.00 5.14 ? 170 ILE A CB 1 ATOM 1247 C CG1 . ILE A 1 150 ? 15.915 0.546 8.027 1.00 5.50 ? 170 ILE A CG1 1 ATOM 1248 C CG2 . ILE A 1 150 ? 16.424 3.011 8.241 1.00 5.62 ? 170 ILE A CG2 1 ATOM 1249 C CD1 . ILE A 1 150 ? 17.202 0.194 7.283 1.00 5.96 ? 170 ILE A CD1 1 ATOM 1250 N N . TRP A 1 151 ? 12.662 0.276 8.510 1.00 4.33 ? 171 TRP A N 1 ATOM 1251 C CA . TRP A 1 151 ? 11.586 -0.667 8.140 1.00 4.52 ? 171 TRP A CA 1 ATOM 1252 C C . TRP A 1 151 ? 10.204 0.026 8.189 1.00 4.62 ? 171 TRP A C 1 ATOM 1253 O O . TRP A 1 151 ? 9.366 -0.218 7.317 1.00 5.49 ? 171 TRP A O 1 ATOM 1254 C CB . TRP A 1 151 ? 11.631 -1.927 9.026 1.00 4.80 ? 171 TRP A CB 1 ATOM 1255 C CG . TRP A 1 151 ? 12.631 -2.913 8.532 1.00 5.15 ? 171 TRP A CG 1 ATOM 1256 C CD1 . TRP A 1 151 ? 13.986 -2.924 8.763 1.00 5.43 ? 171 TRP A CD1 1 ATOM 1257 C CD2 . TRP A 1 151 ? 12.396 -3.964 7.608 1.00 4.89 ? 171 TRP A CD2 1 ATOM 1258 N NE1 . TRP A 1 151 ? 14.593 -3.910 8.048 1.00 5.76 ? 171 TRP A NE1 1 ATOM 1259 C CE2 . TRP A 1 151 ? 13.636 -4.565 7.318 1.00 5.53 ? 171 TRP A CE2 1 ATOM 1260 C CE3 . TRP A 1 151 ? 11.252 -4.476 6.991 1.00 5.68 ? 171 TRP A CE3 1 ATOM 1261 C CZ2 . TRP A 1 151 ? 13.763 -5.626 6.425 1.00 6.14 ? 171 TRP A CZ2 1 ATOM 1262 C CZ3 . TRP A 1 151 ? 11.360 -5.543 6.134 1.00 6.43 ? 171 TRP A CZ3 1 ATOM 1263 C CH2 . TRP A 1 151 ? 12.609 -6.107 5.856 1.00 6.58 ? 171 TRP A CH2 1 ATOM 1264 N N . ASP A 1 152 ? 9.969 0.859 9.202 1.00 4.66 ? 172 ASP A N 1 ATOM 1265 C CA . ASP A 1 152 ? 8.685 1.548 9.260 1.00 4.29 ? 172 ASP A CA 1 ATOM 1266 C C . ASP A 1 152 ? 8.510 2.520 8.114 1.00 4.34 ? 172 ASP A C 1 ATOM 1267 O O . ASP A 1 152 ? 7.393 2.629 7.561 1.00 4.81 ? 172 ASP A O 1 ATOM 1268 C CB . ASP A 1 152 ? 8.521 2.308 10.584 1.00 4.30 ? 172 ASP A CB 1 ATOM 1269 C CG . ASP A 1 152 ? 7.887 1.509 11.733 1.00 4.38 ? 172 ASP A CG 1 ATOM 1270 O OD1 . ASP A 1 152 ? 7.519 0.317 11.567 1.00 4.91 ? 172 ASP A OD1 1 ATOM 1271 O OD2 . ASP A 1 152 ? 7.752 2.115 12.828 1.00 5.71 ? 172 ASP A OD2 1 ATOM 1272 N N . THR A 1 153 ? 9.548 3.286 7.807 1.00 4.32 ? 173 THR A N 1 ATOM 1273 C CA . THR A 1 153 ? 9.426 4.558 7.087 1.00 4.75 ? 173 THR A CA 1 ATOM 1274 C C . THR A 1 153 ? 10.393 4.731 5.943 1.00 4.63 ? 173 THR A C 1 ATOM 1275 O O . THR A 1 153 ? 9.969 4.895 4.796 1.00 4.96 ? 173 THR A O 1 ATOM 1276 C CB . THR A 1 153 ? 9.471 5.720 8.076 1.00 5.48 ? 173 THR A CB 1 ATOM 1277 O OG1 . THR A 1 153 ? 8.339 5.538 8.943 1.00 6.94 ? 173 THR A OG1 1 ATOM 1278 C CG2 . THR A 1 153 ? 9.445 7.069 7.422 1.00 6.37 ? 173 THR A CG2 1 ATOM 1279 N N . ASN A 1 154 ? 11.727 4.730 6.186 1.00 5.05 ? 174 ASN A N 1 ATOM 1280 C CA . ASN A 1 154 ? 12.615 5.114 5.098 1.00 4.84 ? 174 ASN A CA 1 ATOM 1281 C C . ASN A 1 154 ? 12.484 4.217 3.877 1.00 4.56 ? 174 ASN A C 1 ATOM 1282 O O . ASN A 1 154 ? 12.453 4.694 2.735 1.00 5.36 ? 174 ASN A O 1 ATOM 1283 C CB . ASN A 1 154 ? 14.101 5.139 5.512 1.00 5.65 ? 174 ASN A CB 1 ATOM 1284 C CG . ASN A 1 154 ? 14.351 5.991 6.713 1.00 5.82 ? 174 ASN A CG 1 ATOM 1285 O OD1 . ASN A 1 154 ? 13.935 5.637 7.820 1.00 6.81 ? 174 ASN A OD1 1 ATOM 1286 N ND2 . ASN A 1 154 ? 15.113 7.081 6.547 1.00 8.22 ? 174 ASN A ND2 1 ATOM 1287 N N . MET A 1 155 ? 12.460 2.902 4.112 1.00 4.75 ? 175 MET A N 1 ATOM 1288 C CA . MET A 1 155 ? 12.451 1.983 2.975 1.00 4.95 ? 175 MET A CA 1 ATOM 1289 C C . MET A 1 155 ? 11.084 1.974 2.263 1.00 4.59 ? 175 MET A C 1 ATOM 1290 O O . MET A 1 155 ? 11.043 2.079 1.039 1.00 4.91 ? 175 MET A O 1 ATOM 1291 C CB . MET A 1 155 ? 12.916 0.607 3.355 1.00 5.01 ? 175 MET A CB 1 ATOM 1292 C CG . MET A 1 155 ? 14.365 0.582 3.865 1.00 5.54 ? 175 MET A CG 1 ATOM 1293 S SD . MET A 1 155 ? 15.100 -1.062 3.893 1.00 5.90 ? 175 MET A SD 1 ATOM 1294 C CE . MET A 1 155 ? 14.064 -1.895 5.101 1.00 6.07 ? 175 MET A CE 1 ATOM 1295 N N . PRO A 1 156 ? 9.933 1.899 2.994 1.00 4.57 ? 176 PRO A N 1 ATOM 1296 C CA . PRO A 1 156 ? 8.646 1.973 2.265 1.00 4.71 ? 176 PRO A CA 1 ATOM 1297 C C . PRO A 1 156 ? 8.469 3.258 1.473 1.00 4.33 ? 176 PRO A C 1 ATOM 1298 O O . PRO A 1 156 ? 7.966 3.239 0.356 1.00 5.40 ? 176 PRO A O 1 ATOM 1299 C CB . PRO A 1 156 ? 7.601 1.786 3.377 1.00 5.11 ? 176 PRO A CB 1 ATOM 1300 C CG . PRO A 1 156 ? 8.328 0.932 4.404 1.00 5.35 ? 176 PRO A CG 1 ATOM 1301 C CD . PRO A 1 156 ? 9.756 1.464 4.388 1.00 4.65 ? 176 PRO A CD 1 ATOM 1302 N N . GLU A 1 157 ? 8.880 4.406 2.048 1.00 4.75 ? 177 GLU A N 1 ATOM 1303 C CA . GLU A 1 157 ? 8.782 5.654 1.304 1.00 5.10 ? 177 GLU A CA 1 ATOM 1304 C C . GLU A 1 157 ? 9.670 5.662 0.054 1.00 5.06 ? 177 GLU A C 1 ATOM 1305 O O . GLU A 1 157 ? 9.277 6.133 -1.009 1.00 6.10 ? 177 GLU A O 1 ATOM 1306 C CB . GLU A 1 157 ? 9.082 6.851 2.182 1.00 5.63 ? 177 GLU A CB 1 ATOM 1307 C CG . GLU A 1 157 ? 8.023 7.086 3.226 1.00 5.82 ? 177 GLU A CG 1 ATOM 1308 C CD . GLU A 1 157 ? 8.204 8.333 4.039 1.00 6.51 ? 177 GLU A CD 1 ATOM 1309 O OE1 . GLU A 1 157 ? 7.270 8.629 4.840 1.00 7.74 ? 177 GLU A OE1 1 ATOM 1310 O OE2 . GLU A 1 157 ? 9.213 9.056 3.879 1.00 8.96 ? 177 GLU A OE2 1 ATOM 1311 N N . GLU A 1 158 ? 10.901 5.132 0.165 1.00 5.19 ? 178 GLU A N 1 ATOM 1312 C CA . GLU A 1 158 ? 11.725 5.030 -1.015 1.00 5.24 ? 178 GLU A CA 1 ATOM 1313 C C . GLU A 1 158 ? 11.054 4.192 -2.107 1.00 5.12 ? 178 GLU A C 1 ATOM 1314 O O . GLU A 1 158 ? 11.035 4.565 -3.293 1.00 6.00 ? 178 GLU A O 1 ATOM 1315 C CB . GLU A 1 158 ? 13.105 4.475 -0.689 1.00 5.41 ? 178 GLU A CB 1 ATOM 1316 C CG . GLU A 1 158 ? 13.947 4.246 -1.920 1.00 5.84 ? 178 GLU A CG 1 ATOM 1317 C CD . GLU A 1 158 ? 15.425 4.014 -1.677 1.00 6.12 ? 178 GLU A CD 1 ATOM 1318 O OE1 . GLU A 1 158 ? 16.066 3.711 -2.723 1.00 7.97 ? 178 GLU A OE1 1 ATOM 1319 O OE2 . GLU A 1 158 ? 15.916 4.159 -0.573 1.00 7.20 ? 178 GLU A OE2 1 ATOM 1320 N N . ALA A 1 159 ? 10.521 3.040 -1.699 1.00 5.09 ? 179 ALA A N 1 ATOM 1321 C CA . ALA A 1 159 ? 9.900 2.121 -2.657 1.00 5.00 ? 179 ALA A CA 1 ATOM 1322 C C . ALA A 1 159 ? 8.654 2.719 -3.316 1.00 4.93 ? 179 ALA A C 1 ATOM 1323 O O . ALA A 1 159 ? 8.438 2.554 -4.516 1.00 5.70 ? 179 ALA A O 1 ATOM 1324 C CB . ALA A 1 159 ? 9.582 0.819 -1.976 1.00 5.37 ? 179 ALA A CB 1 ATOM 1325 N N . ALA A 1 160 ? 7.853 3.440 -2.512 1.00 4.78 ? 180 ALA A N 1 ATOM 1326 C CA . ALA A 1 160 ? 6.636 4.054 -3.008 1.00 5.28 ? 180 ALA A CA 1 ATOM 1327 C C . ALA A 1 160 ? 6.944 5.287 -3.849 1.00 5.14 ? 180 ALA A C 1 ATOM 1328 O O . ALA A 1 160 ? 6.110 5.699 -4.660 1.00 6.64 ? 180 ALA A O 1 ATOM 1329 C CB . ALA A 1 160 ? 5.758 4.442 -1.836 1.00 5.36 ? 180 ALA A CB 1 ATOM 1330 N N . GLY A 1 161 ? 8.130 5.879 -3.671 1.00 5.57 ? 181 GLY A N 1 ATOM 1331 C CA . GLY A 1 161 ? 8.512 7.062 -4.391 1.00 6.11 ? 181 GLY A CA 1 ATOM 1332 C C . GLY A 1 161 ? 8.121 8.363 -3.751 1.00 6.86 ? 181 GLY A C 1 ATOM 1333 O O . GLY A 1 161 ? 8.057 9.373 -4.473 1.00 9.17 ? 181 GLY A O 1 ATOM 1334 N N . GLY A 1 162 ? 7.888 8.388 -2.438 1.00 6.72 ? 182 GLY A N 1 ATOM 1335 C CA . GLY A 1 162 ? 7.497 9.617 -1.756 1.00 7.17 ? 182 GLY A CA 1 ATOM 1336 C C . GLY A 1 162 ? 6.796 9.302 -0.464 1.00 6.76 ? 182 GLY A C 1 ATOM 1337 O O . GLY A 1 162 ? 6.866 8.174 0.049 1.00 6.84 ? 182 GLY A O 1 ATOM 1338 N N . TYR A 1 163 ? 6.085 10.297 0.062 1.00 7.90 ? 183 TYR A N 1 ATOM 1339 C CA . TYR A 1 163 ? 5.501 10.196 1.386 1.00 8.09 ? 183 TYR A CA 1 ATOM 1340 C C . TYR A 1 163 ? 4.045 10.620 1.491 1.00 7.89 ? 183 TYR A C 1 ATOM 1341 O O . TYR A 1 163 ? 3.404 10.350 2.524 1.00 9.43 ? 183 TYR A O 1 ATOM 1342 C CB . TYR A 1 163 ? 6.338 10.991 2.407 1.00 8.76 ? 183 TYR A CB 1 ATOM 1343 C CG . TYR A 1 163 ? 6.390 12.458 2.137 1.00 9.82 ? 183 TYR A CG 1 ATOM 1344 C CD1 . TYR A 1 163 ? 5.360 13.299 2.571 1.00 10.72 ? 183 TYR A CD1 1 ATOM 1345 C CD2 . TYR A 1 163 ? 7.438 13.008 1.394 1.00 12.04 ? 183 TYR A CD2 1 ATOM 1346 C CE1 . TYR A 1 163 ? 5.352 14.643 2.261 1.00 12.98 ? 183 TYR A CE1 1 ATOM 1347 C CE2 . TYR A 1 163 ? 7.473 14.373 1.118 1.00 14.80 ? 183 TYR A CE2 1 ATOM 1348 C CZ . TYR A 1 163 ? 6.429 15.181 1.551 1.00 14.38 ? 183 TYR A CZ 1 ATOM 1349 O OH . TYR A 1 163 ? 6.453 16.533 1.263 1.00 19.61 ? 183 TYR A OH 1 ATOM 1350 N N . SER A 1 164 ? 3.531 11.317 0.477 1.00 8.73 ? 184 SER A N 1 ATOM 1351 C CA . SER A 1 164 ? 2.219 11.968 0.541 1.00 9.94 ? 184 SER A CA 1 ATOM 1352 C C . SER A 1 164 ? 1.110 10.961 0.322 1.00 9.14 ? 184 SER A C 1 ATOM 1353 O O . SER A 1 164 ? 1.299 9.829 -0.087 1.00 9.37 ? 184 SER A O 1 ATOM 1354 C CB . SER A 1 164 ? 2.138 13.066 -0.514 1.00 14.06 ? 184 SER A CB 1 ATOM 1355 O OG . SER A 1 164 ? 2.043 12.453 -1.786 1.00 17.36 ? 184 SER A OG 1 ATOM 1356 N N . LEU A 1 165 ? -0.113 11.443 0.553 1.00 10.21 ? 185 LEU A N 1 ATOM 1357 C CA . LEU A 1 165 ? -1.265 10.584 0.437 1.00 9.66 ? 185 LEU A CA 1 ATOM 1358 C C . LEU A 1 165 ? -1.439 10.023 -0.960 1.00 8.85 ? 185 LEU A C 1 ATOM 1359 O O . LEU A 1 165 ? -1.767 8.833 -1.128 1.00 10.06 ? 185 LEU A O 1 ATOM 1360 C CB . LEU A 1 165 ? -2.540 11.289 0.870 1.00 11.36 ? 185 LEU A CB 1 ATOM 1361 C CG . LEU A 1 165 ? -3.808 10.415 1.021 1.00 12.11 ? 185 LEU A CG 1 ATOM 1362 C CD1 . LEU A 1 165 ? -3.634 9.363 2.085 1.00 13.31 ? 185 LEU A CD1 1 ATOM 1363 C CD2 . LEU A 1 165 ? -5.044 11.255 1.329 1.00 13.72 ? 185 LEU A CD2 1 ATOM 1364 N N . SER A 1 166 ? -1.242 10.854 -1.989 1.00 9.60 ? 186 SER A N 1 ATOM 1365 C CA . SER A 1 166 ? -1.407 10.380 -3.349 1.00 9.58 ? 186 SER A CA 1 ATOM 1366 C C . SER A 1 166 ? -0.379 9.291 -3.649 1.00 8.20 ? 186 SER A C 1 ATOM 1367 O O . SER A 1 166 ? -0.682 8.348 -4.381 1.00 7.98 ? 186 SER A O 1 ATOM 1368 C CB . SER A 1 166 ? -1.351 11.541 -4.345 1.00 12.84 ? 186 SER A CB 1 ATOM 1369 O OG . SER A 1 166 ? -0.107 12.194 -4.260 1.00 14.76 ? 186 SER A OG 1 ATOM 1370 N N . VAL A 1 167 ? 0.815 9.429 -3.080 1.00 8.30 ? 187 VAL A N 1 ATOM 1371 C CA . VAL A 1 167 ? 1.851 8.427 -3.257 1.00 7.64 ? 187 VAL A CA 1 ATOM 1372 C C . VAL A 1 167 ? 1.483 7.101 -2.563 1.00 6.34 ? 187 VAL A C 1 ATOM 1373 O O . VAL A 1 167 ? 1.610 6.013 -3.133 1.00 6.68 ? 187 VAL A O 1 ATOM 1374 C CB . VAL A 1 167 ? 3.218 8.957 -2.785 1.00 8.36 ? 187 VAL A CB 1 ATOM 1375 C CG1 . VAL A 1 167 ? 4.266 7.864 -2.750 1.00 8.08 ? 187 VAL A CG1 1 ATOM 1376 C CG2 . VAL A 1 167 ? 3.698 10.091 -3.682 1.00 10.65 ? 187 VAL A CG2 1 ATOM 1377 N N . ALA A 1 168 ? 0.928 7.211 -1.358 1.00 7.15 ? 188 ALA A N 1 ATOM 1378 C CA . ALA A 1 168 ? 0.440 6.029 -0.655 1.00 6.70 ? 188 ALA A CA 1 ATOM 1379 C C . ALA A 1 168 ? -0.697 5.338 -1.421 1.00 6.41 ? 188 ALA A C 1 ATOM 1380 O O . ALA A 1 168 ? -0.727 4.102 -1.501 1.00 6.99 ? 188 ALA A O 1 ATOM 1381 C CB . ALA A 1 168 ? -0.033 6.409 0.732 1.00 7.13 ? 188 ALA A CB 1 ATOM 1382 N N . LYS A 1 169 ? -1.648 6.113 -1.952 1.00 6.32 ? 189 LYS A N 1 ATOM 1383 C CA . LYS A 1 169 ? -2.749 5.520 -2.691 1.00 6.28 ? 189 LYS A CA 1 ATOM 1384 C C . LYS A 1 169 ? -2.247 4.791 -3.939 1.00 5.71 ? 189 LYS A C 1 ATOM 1385 O O . LYS A 1 169 ? -2.677 3.680 -4.239 1.00 6.32 ? 189 LYS A O 1 ATOM 1386 C CB . LYS A 1 169 ? -3.757 6.587 -3.059 1.00 6.88 ? 189 LYS A CB 1 ATOM 1387 C CG . LYS A 1 169 ? -4.959 6.088 -3.855 1.00 7.77 ? 189 LYS A CG 1 ATOM 1388 C CD . LYS A 1 169 ? -5.812 5.054 -3.141 1.00 8.63 ? 189 LYS A CD 1 ATOM 1389 C CE . LYS A 1 169 ? -6.999 4.665 -4.009 1.00 8.76 ? 189 LYS A CE 1 ATOM 1390 N NZ . LYS A 1 169 ? -7.895 3.712 -3.294 1.00 10.25 ? 189 LYS A NZ 1 ATOM 1391 N N . THR A 1 170 ? -1.316 5.402 -4.690 1.00 5.53 ? 190 THR A N 1 ATOM 1392 C CA . THR A 1 170 ? -0.741 4.756 -5.861 1.00 5.85 ? 190 THR A CA 1 ATOM 1393 C C . THR A 1 170 ? -0.034 3.458 -5.482 1.00 4.82 ? 190 THR A C 1 ATOM 1394 O O . THR A 1 170 ? -0.116 2.464 -6.209 1.00 5.46 ? 190 THR A O 1 ATOM 1395 C CB . THR A 1 170 ? 0.187 5.748 -6.568 1.00 6.61 ? 190 THR A CB 1 ATOM 1396 O OG1 . THR A 1 170 ? -0.589 6.859 -7.026 1.00 8.53 ? 190 THR A OG1 1 ATOM 1397 C CG2 . THR A 1 170 ? 0.943 5.118 -7.707 1.00 7.22 ? 190 THR A CG2 1 ATOM 1398 N N . TYR A 1 171 ? 0.660 3.468 -4.345 1.00 5.05 ? 191 TYR A N 1 ATOM 1399 C CA . TYR A 1 171 ? 1.367 2.275 -3.882 1.00 5.23 ? 191 TYR A CA 1 ATOM 1400 C C . TYR A 1 171 ? 0.365 1.180 -3.519 1.00 5.02 ? 191 TYR A C 1 ATOM 1401 O O . TYR A 1 171 ? 0.534 0.016 -3.886 1.00 5.61 ? 191 TYR A O 1 ATOM 1402 C CB . TYR A 1 171 ? 2.235 2.641 -2.689 1.00 5.30 ? 191 TYR A CB 1 ATOM 1403 C CG . TYR A 1 171 ? 3.348 1.703 -2.314 1.00 5.30 ? 191 TYR A CG 1 ATOM 1404 C CD1 . TYR A 1 171 ? 4.200 1.178 -3.288 1.00 5.93 ? 191 TYR A CD1 1 ATOM 1405 C CD2 . TYR A 1 171 ? 3.630 1.429 -0.980 1.00 5.49 ? 191 TYR A CD2 1 ATOM 1406 C CE1 . TYR A 1 171 ? 5.321 0.448 -2.942 1.00 5.96 ? 191 TYR A CE1 1 ATOM 1407 C CE2 . TYR A 1 171 ? 4.780 0.685 -0.633 1.00 6.28 ? 191 TYR A CE2 1 ATOM 1408 C CZ . TYR A 1 171 ? 5.596 0.184 -1.610 1.00 5.87 ? 191 TYR A CZ 1 ATOM 1409 O OH . TYR A 1 171 ? 6.696 -0.524 -1.198 1.00 6.41 ? 191 TYR A OH 1 ATOM 1410 N N . ALA A 1 172 ? -0.706 1.557 -2.787 1.00 5.28 ? 192 ALA A N 1 ATOM 1411 C CA . ALA A 1 172 ? -1.770 0.597 -2.503 1.00 5.69 ? 192 ALA A CA 1 ATOM 1412 C C . ALA A 1 172 ? -2.358 0.025 -3.773 1.00 5.39 ? 192 ALA A C 1 ATOM 1413 O O . ALA A 1 172 ? -2.557 -1.181 -3.872 1.00 6.05 ? 192 ALA A O 1 ATOM 1414 C CB . ALA A 1 172 ? -2.853 1.235 -1.677 1.00 6.49 ? 192 ALA A CB 1 ATOM 1415 N N . ASP A 1 173 ? -2.642 0.881 -4.734 1.00 5.68 ? 193 ASP A N 1 ATOM 1416 C CA . ASP A 1 173 ? -3.192 0.410 -5.995 1.00 6.34 ? 193 ASP A CA 1 ATOM 1417 C C . ASP A 1 173 ? -2.326 -0.646 -6.665 1.00 5.62 ? 193 ASP A C 1 ATOM 1418 O O . ASP A 1 173 ? -2.799 -1.691 -7.133 1.00 6.78 ? 193 ASP A O 1 ATOM 1419 C CB . ASP A 1 173 ? -3.390 1.595 -6.956 1.00 7.60 ? 193 ASP A CB 1 ATOM 1420 C CG . ASP A 1 173 ? -4.516 2.528 -6.567 1.00 9.81 ? 193 ASP A CG 1 ATOM 1421 O OD1 . ASP A 1 173 ? -5.412 2.103 -5.841 1.00 11.46 ? 193 ASP A OD1 1 ATOM 1422 O OD2 . ASP A 1 173 ? -4.474 3.700 -7.022 1.00 12.01 ? 193 ASP A OD2 1 ATOM 1423 N N A LEU A 1 174 ? -1.019 -0.380 -6.689 0.80 6.05 ? 194 LEU A N 1 ATOM 1424 N N B LEU A 1 174 ? -1.024 -0.366 -6.713 0.20 6.37 ? 194 LEU A N 1 ATOM 1425 C CA A LEU A 1 174 ? -0.047 -1.311 -7.252 0.80 6.83 ? 194 LEU A CA 1 ATOM 1426 C CA B LEU A 1 174 ? -0.035 -1.289 -7.272 0.20 6.98 ? 194 LEU A CA 1 ATOM 1427 C C A LEU A 1 174 ? -0.144 -2.679 -6.554 0.80 5.73 ? 194 LEU A C 1 ATOM 1428 C C B LEU A 1 174 ? -0.040 -2.651 -6.559 0.20 5.81 ? 194 LEU A C 1 ATOM 1429 O O A LEU A 1 174 ? -0.255 -3.738 -7.192 0.80 6.48 ? 194 LEU A O 1 ATOM 1430 O O B LEU A 1 174 ? 0.038 -3.691 -7.218 0.20 6.18 ? 194 LEU A O 1 ATOM 1431 C CB A LEU A 1 174 ? 1.346 -0.739 -7.026 0.80 7.90 ? 194 LEU A CB 1 ATOM 1432 C CB B LEU A 1 174 ? 1.351 -0.634 -7.215 0.20 8.10 ? 194 LEU A CB 1 ATOM 1433 C CG A LEU A 1 174 ? 2.484 -1.470 -7.697 0.80 10.55 ? 194 LEU A CG 1 ATOM 1434 C CG B LEU A 1 174 ? 2.633 -1.387 -7.590 0.20 9.32 ? 194 LEU A CG 1 ATOM 1435 C CD1 A LEU A 1 174 ? 2.497 -1.129 -9.201 0.80 12.55 ? 194 LEU A CD1 1 ATOM 1436 C CD1 B LEU A 1 174 ? 3.172 -2.098 -6.376 0.20 10.52 ? 194 LEU A CD1 1 ATOM 1437 C CD2 A LEU A 1 174 ? 3.769 -1.055 -6.958 0.80 10.17 ? 194 LEU A CD2 1 ATOM 1438 C CD2 B LEU A 1 174 ? 2.487 -2.369 -8.741 0.20 8.30 ? 194 LEU A CD2 1 ATOM 1439 N N . LEU A 1 175 ? -0.154 -2.640 -5.227 1.00 5.36 ? 195 LEU A N 1 ATOM 1440 C CA . LEU A 1 175 ? -0.201 -3.857 -4.455 1.00 5.25 ? 195 LEU A CA 1 ATOM 1441 C C . LEU A 1 175 ? -1.542 -4.577 -4.585 1.00 5.00 ? 195 LEU A C 1 ATOM 1442 O O . LEU A 1 175 ? -1.570 -5.819 -4.622 1.00 5.92 ? 195 LEU A O 1 ATOM 1443 C CB . LEU A 1 175 ? 0.173 -3.596 -2.997 1.00 5.27 ? 195 LEU A CB 1 ATOM 1444 C CG . LEU A 1 175 ? 1.591 -3.017 -2.793 1.00 6.16 ? 195 LEU A CG 1 ATOM 1445 C CD1 . LEU A 1 175 ? 1.818 -2.672 -1.339 1.00 6.98 ? 195 LEU A CD1 1 ATOM 1446 C CD2 . LEU A 1 175 ? 2.722 -3.907 -3.333 1.00 7.94 ? 195 LEU A CD2 1 ATOM 1447 N N . THR A 1 176 ? -2.654 -3.842 -4.754 1.00 5.17 ? 196 THR A N 1 ATOM 1448 C CA . THR A 1 176 ? -3.929 -4.501 -4.988 1.00 5.52 ? 196 THR A CA 1 ATOM 1449 C C . THR A 1 176 ? -3.932 -5.288 -6.285 1.00 5.42 ? 196 THR A C 1 ATOM 1450 O O . THR A 1 176 ? -4.537 -6.355 -6.372 1.00 5.94 ? 196 THR A O 1 ATOM 1451 C CB . THR A 1 176 ? -5.167 -3.563 -4.950 1.00 5.67 ? 196 THR A CB 1 ATOM 1452 O OG1 . THR A 1 176 ? -5.181 -2.665 -6.063 1.00 6.38 ? 196 THR A OG1 1 ATOM 1453 C CG2 . THR A 1 176 ? -5.267 -2.839 -3.632 1.00 5.81 ? 196 THR A CG2 1 ATOM 1454 N N . GLU A 1 177 ? -3.280 -4.768 -7.341 1.00 5.65 ? 197 GLU A N 1 ATOM 1455 C CA A GLU A 1 177 ? -3.243 -5.513 -8.574 0.80 6.47 ? 197 GLU A CA 1 ATOM 1456 C CA B GLU A 1 177 ? -3.114 -5.441 -8.646 0.20 6.17 ? 197 GLU A CA 1 ATOM 1457 C C . GLU A 1 177 ? -2.316 -6.720 -8.468 1.00 5.73 ? 197 GLU A C 1 ATOM 1458 O O . GLU A 1 177 ? -2.618 -7.786 -9.039 1.00 6.56 ? 197 GLU A O 1 ATOM 1459 C CB A GLU A 1 177 ? -2.921 -4.629 -9.743 0.80 7.74 ? 197 GLU A CB 1 ATOM 1460 C CB B GLU A 1 177 ? -2.395 -4.508 -9.650 0.20 7.06 ? 197 GLU A CB 1 ATOM 1461 C CG A GLU A 1 177 ? -3.187 -5.278 -11.096 0.80 9.03 ? 197 GLU A CG 1 ATOM 1462 C CG B GLU A 1 177 ? -1.788 -5.174 -10.879 0.20 8.49 ? 197 GLU A CG 1 ATOM 1463 C CD A GLU A 1 177 ? -4.663 -5.585 -11.430 0.80 10.15 ? 197 GLU A CD 1 ATOM 1464 C CD B GLU A 1 177 ? -0.283 -5.340 -10.719 0.20 9.59 ? 197 GLU A CD 1 ATOM 1465 O OE1 A GLU A 1 177 ? -4.903 -6.135 -12.537 0.80 13.91 ? 197 GLU A OE1 1 ATOM 1466 O OE1 B GLU A 1 177 ? 0.287 -6.339 -11.215 0.20 9.54 ? 197 GLU A OE1 1 ATOM 1467 O OE2 A GLU A 1 177 ? -5.569 -5.253 -10.658 0.80 12.48 ? 197 GLU A OE2 1 ATOM 1468 O OE2 B GLU A 1 177 ? 0.325 -4.449 -10.085 0.20 10.28 ? 197 GLU A OE2 1 ATOM 1469 N N . ARG A 1 178 ? -1.243 -6.618 -7.684 1.00 5.91 ? 198 ARG A N 1 ATOM 1470 C CA . ARG A 1 178 ? -0.401 -7.788 -7.449 1.00 6.24 ? 198 ARG A CA 1 ATOM 1471 C C . ARG A 1 178 ? -1.186 -8.904 -6.769 1.00 5.90 ? 198 ARG A C 1 ATOM 1472 O O . ARG A 1 178 ? -0.992 -10.079 -7.085 1.00 6.80 ? 198 ARG A O 1 ATOM 1473 C CB . ARG A 1 178 ? 0.841 -7.486 -6.608 1.00 6.60 ? 198 ARG A CB 1 ATOM 1474 C CG . ARG A 1 178 ? 1.874 -6.605 -7.269 1.00 7.06 ? 198 ARG A CG 1 ATOM 1475 C CD . ARG A 1 178 ? 3.098 -6.495 -6.396 1.00 7.61 ? 198 ARG A CD 1 ATOM 1476 N NE . ARG A 1 178 ? 4.001 -5.560 -6.971 1.00 8.73 ? 198 ARG A NE 1 ATOM 1477 C CZ . ARG A 1 178 ? 5.082 -5.086 -6.347 1.00 8.58 ? 198 ARG A CZ 1 ATOM 1478 N NH1 . ARG A 1 178 ? 5.374 -5.461 -5.115 1.00 8.45 ? 198 ARG A NH1 1 ATOM 1479 N NH2 . ARG A 1 178 ? 5.867 -4.210 -6.966 1.00 12.26 ? 198 ARG A NH2 1 ATOM 1480 N N . ILE A 1 179 ? -2.105 -8.532 -5.872 1.00 5.82 ? 199 ILE A N 1 ATOM 1481 C CA . ILE A 1 179 ? -2.999 -9.499 -5.206 1.00 6.15 ? 199 ILE A CA 1 ATOM 1482 C C . ILE A 1 179 ? -4.025 -10.084 -6.173 1.00 6.67 ? 199 ILE A C 1 ATOM 1483 O O . ILE A 1 179 ? -4.229 -11.312 -6.232 1.00 7.99 ? 199 ILE A O 1 ATOM 1484 C CB . ILE A 1 179 ? -3.703 -8.845 -3.991 1.00 6.10 ? 199 ILE A CB 1 ATOM 1485 C CG1 . ILE A 1 179 ? -2.676 -8.490 -2.895 1.00 6.61 ? 199 ILE A CG1 1 ATOM 1486 C CG2 . ILE A 1 179 ? -4.781 -9.750 -3.433 1.00 7.51 ? 199 ILE A CG2 1 ATOM 1487 C CD1 . ILE A 1 179 ? -3.246 -7.586 -1.827 1.00 7.49 ? 199 ILE A CD1 1 ATOM 1488 N N . LYS A 1 180 ? -4.674 -9.212 -6.935 1.00 7.00 ? 200 LYS A N 1 ATOM 1489 C CA A LYS A 1 180 ? -5.819 -9.643 -7.755 0.60 8.18 ? 200 LYS A CA 1 ATOM 1490 C CA B LYS A 1 180 ? -5.816 -9.696 -7.718 0.40 7.98 ? 200 LYS A CA 1 ATOM 1491 C C . LYS A 1 180 ? -5.372 -10.571 -8.887 1.00 8.24 ? 200 LYS A C 1 ATOM 1492 O O . LYS A 1 180 ? -5.943 -11.653 -9.114 1.00 9.61 ? 200 LYS A O 1 ATOM 1493 C CB A LYS A 1 180 ? -6.545 -8.422 -8.325 0.60 9.48 ? 200 LYS A CB 1 ATOM 1494 C CB B LYS A 1 180 ? -6.735 -8.585 -8.200 0.40 8.99 ? 200 LYS A CB 1 ATOM 1495 C CG A LYS A 1 180 ? -7.869 -8.716 -8.987 0.60 10.57 ? 200 LYS A CG 1 ATOM 1496 C CG B LYS A 1 180 ? -8.064 -9.159 -8.650 0.40 9.69 ? 200 LYS A CG 1 ATOM 1497 C CD A LYS A 1 180 ? -8.469 -7.444 -9.565 0.60 12.28 ? 200 LYS A CD 1 ATOM 1498 C CD B LYS A 1 180 ? -8.975 -8.111 -9.226 0.40 10.68 ? 200 LYS A CD 1 ATOM 1499 C CE A LYS A 1 180 ? -9.702 -7.715 -10.386 0.60 13.68 ? 200 LYS A CE 1 ATOM 1500 C CE B LYS A 1 180 ? -8.321 -7.428 -10.411 0.40 10.72 ? 200 LYS A CE 1 ATOM 1501 N NZ A LYS A 1 180 ? -9.972 -6.495 -11.163 0.60 15.77 ? 200 LYS A NZ 1 ATOM 1502 N NZ B LYS A 1 180 ? -9.245 -6.517 -11.143 0.40 10.32 ? 200 LYS A NZ 1 ATOM 1503 N N . THR A 1 181 ? -4.366 -10.131 -9.622 1.00 8.68 ? 201 THR A N 1 ATOM 1504 C CA . THR A 1 181 ? -3.930 -10.824 -10.841 1.00 9.15 ? 201 THR A CA 1 ATOM 1505 C C . THR A 1 181 ? -2.422 -11.058 -10.976 1.00 9.08 ? 201 THR A C 1 ATOM 1506 O O . THR A 1 181 ? -2.040 -11.847 -11.830 1.00 10.95 ? 201 THR A O 1 ATOM 1507 C CB . THR A 1 181 ? -4.372 -10.055 -12.106 1.00 11.01 ? 201 THR A CB 1 ATOM 1508 O OG1 . THR A 1 181 ? -3.778 -8.770 -12.099 1.00 12.67 ? 201 THR A OG1 1 ATOM 1509 C CG2 . THR A 1 181 ? -5.885 -9.891 -12.167 1.00 12.90 ? 201 THR A CG2 1 ATOM 1510 N N . GLY A 1 182 ? -1.607 -10.393 -10.180 1.00 8.78 ? 202 GLY A N 1 ATOM 1511 C CA . GLY A 1 182 ? -0.168 -10.353 -10.370 1.00 8.54 ? 202 GLY A CA 1 ATOM 1512 C C . GLY A 1 182 ? 0.582 -11.290 -9.461 1.00 7.97 ? 202 GLY A C 1 ATOM 1513 O O . GLY A 1 182 ? 0.172 -12.416 -9.217 1.00 8.72 ? 202 GLY A O 1 ATOM 1514 N N . THR A 1 183 ? 1.732 -10.797 -8.996 1.00 8.62 ? 203 THR A N 1 ATOM 1515 C CA A THR A 1 183 ? 2.704 -11.693 -8.422 0.70 9.84 ? 203 THR A CA 1 ATOM 1516 C CA B THR A 1 183 ? 2.776 -11.556 -8.242 0.30 9.21 ? 203 THR A CA 1 ATOM 1517 C C . THR A 1 183 ? 2.234 -12.374 -7.113 1.00 7.81 ? 203 THR A C 1 ATOM 1518 O O . THR A 1 183 ? 2.769 -13.418 -6.763 1.00 9.44 ? 203 THR A O 1 ATOM 1519 C CB A THR A 1 183 ? 4.033 -10.958 -8.231 0.70 11.28 ? 203 THR A CB 1 ATOM 1520 C CB B THR A 1 183 ? 3.838 -10.612 -7.574 0.30 8.41 ? 203 THR A CB 1 ATOM 1521 O OG1 A THR A 1 183 ? 3.748 -9.739 -7.558 0.70 12.08 ? 203 THR A OG1 1 ATOM 1522 O OG1 B THR A 1 183 ? 4.424 -9.798 -8.582 0.30 9.23 ? 203 THR A OG1 1 ATOM 1523 C CG2 A THR A 1 183 ? 4.669 -10.614 -9.558 0.70 13.21 ? 203 THR A CG2 1 ATOM 1524 C CG2 B THR A 1 183 ? 4.981 -11.372 -6.860 0.30 9.52 ? 203 THR A CG2 1 ATOM 1525 N N . TYR A 1 184 ? 1.228 -11.841 -6.412 1.00 6.77 ? 204 TYR A N 1 ATOM 1526 C CA . TYR A 1 184 ? 0.729 -12.484 -5.183 1.00 6.29 ? 204 TYR A CA 1 ATOM 1527 C C . TYR A 1 184 ? -0.556 -13.290 -5.405 1.00 6.30 ? 204 TYR A C 1 ATOM 1528 O O . TYR A 1 184 ? -1.067 -13.896 -4.450 1.00 7.22 ? 204 TYR A O 1 ATOM 1529 C CB . TYR A 1 184 ? 0.442 -11.459 -4.105 1.00 6.30 ? 204 TYR A CB 1 ATOM 1530 C CG . TYR A 1 184 ? 1.594 -10.482 -3.846 1.00 6.02 ? 204 TYR A CG 1 ATOM 1531 C CD1 . TYR A 1 184 ? 2.926 -10.871 -3.869 1.00 7.48 ? 204 TYR A CD1 1 ATOM 1532 C CD2 . TYR A 1 184 ? 1.331 -9.151 -3.559 1.00 5.42 ? 204 TYR A CD2 1 ATOM 1533 C CE1 . TYR A 1 184 ? 3.926 -9.973 -3.625 1.00 7.21 ? 204 TYR A CE1 1 ATOM 1534 C CE2 . TYR A 1 184 ? 2.345 -8.249 -3.315 1.00 5.88 ? 204 TYR A CE2 1 ATOM 1535 C CZ . TYR A 1 184 ? 3.662 -8.648 -3.378 1.00 6.08 ? 204 TYR A CZ 1 ATOM 1536 O OH . TYR A 1 184 ? 4.679 -7.720 -3.200 1.00 7.65 ? 204 TYR A OH 1 ATOM 1537 N N . SER A 1 185 ? -1.069 -13.309 -6.630 1.00 6.08 ? 205 SER A N 1 ATOM 1538 C CA . SER A 1 185 ? -2.426 -13.838 -6.845 1.00 6.27 ? 205 SER A CA 1 ATOM 1539 C C . SER A 1 185 ? -2.539 -15.335 -6.544 1.00 6.03 ? 205 SER A C 1 ATOM 1540 O O . SER A 1 185 ? -3.598 -15.796 -6.135 1.00 7.43 ? 205 SER A O 1 ATOM 1541 C CB . SER A 1 185 ? -2.849 -13.536 -8.267 1.00 7.67 ? 205 SER A CB 1 ATOM 1542 O OG . SER A 1 185 ? -2.043 -14.149 -9.240 1.00 9.29 ? 205 SER A OG 1 ATOM 1543 N N . SER A 1 186 ? -1.465 -16.092 -6.760 1.00 6.45 ? 206 SER A N 1 ATOM 1544 C CA . SER A 1 186 ? -1.503 -17.526 -6.458 1.00 7.43 ? 206 SER A CA 1 ATOM 1545 C C . SER A 1 186 ? -1.402 -17.819 -4.976 1.00 7.81 ? 206 SER A C 1 ATOM 1546 O O . SER A 1 186 ? -1.739 -18.922 -4.568 1.00 10.71 ? 206 SER A O 1 ATOM 1547 C CB A SER A 1 186 ? -0.419 -18.290 -7.192 0.80 8.15 ? 206 SER A CB 1 ATOM 1548 C CB B SER A 1 186 ? -0.444 -18.287 -7.242 0.20 9.05 ? 206 SER A CB 1 ATOM 1549 O OG A SER A 1 186 ? 0.866 -17.955 -6.678 0.80 8.99 ? 206 SER A OG 1 ATOM 1550 O OG B SER A 1 186 ? -0.701 -18.162 -8.626 0.20 10.45 ? 206 SER A OG 1 ATOM 1551 N N . LYS A 1 187 ? -0.951 -16.850 -4.179 1.00 8.75 ? 207 LYS A N 1 ATOM 1552 C CA . LYS A 1 187 ? -0.731 -17.001 -2.733 1.00 9.35 ? 207 LYS A CA 1 ATOM 1553 C C . LYS A 1 187 ? -1.823 -16.498 -1.822 1.00 9.06 ? 207 LYS A C 1 ATOM 1554 O O . LYS A 1 187 ? -1.838 -16.857 -0.655 1.00 9.39 ? 207 LYS A O 1 ATOM 1555 C CB . LYS A 1 187 ? 0.505 -16.199 -2.344 1.00 10.72 ? 207 LYS A CB 1 ATOM 1556 C CG . LYS A 1 187 ? 1.699 -16.618 -3.124 1.00 12.75 ? 207 LYS A CG 1 ATOM 1557 C CD . LYS A 1 187 ? 1.946 -18.103 -3.046 1.00 13.96 ? 207 LYS A CD 1 ATOM 1558 C CE . LYS A 1 187 ? 3.228 -18.491 -3.758 1.00 15.32 ? 207 LYS A CE 1 ATOM 1559 N NZ . LYS A 1 187 ? 3.646 -19.914 -3.545 1.00 15.18 ? 207 LYS A NZ 1 ATOM 1560 N N . LYS A 1 188 ? -2.699 -15.633 -2.314 1.00 10.16 ? 208 LYS A N 1 ATOM 1561 C CA A LYS A 1 188 ? -3.639 -14.900 -1.432 0.80 10.58 ? 208 LYS A CA 1 ATOM 1562 C CA B LYS A 1 188 ? -3.604 -14.911 -1.424 0.20 10.86 ? 208 LYS A CA 1 ATOM 1563 C C . LYS A 1 188 ? -4.555 -15.844 -0.697 1.00 9.17 ? 208 LYS A C 1 ATOM 1564 O O . LYS A 1 188 ? -4.944 -15.544 0.425 1.00 10.96 ? 208 LYS A O 1 ATOM 1565 C CB A LYS A 1 188 ? -4.434 -13.867 -2.235 0.80 9.98 ? 208 LYS A CB 1 ATOM 1566 C CB B LYS A 1 188 ? -4.352 -13.791 -2.155 0.20 10.49 ? 208 LYS A CB 1 ATOM 1567 C CG A LYS A 1 188 ? -5.259 -14.422 -3.394 0.80 9.45 ? 208 LYS A CG 1 ATOM 1568 C CG B LYS A 1 188 ? -5.506 -14.248 -3.025 0.20 11.04 ? 208 LYS A CG 1 ATOM 1569 C CD A LYS A 1 188 ? -5.913 -13.411 -4.319 0.80 8.04 ? 208 LYS A CD 1 ATOM 1570 C CD B LYS A 1 188 ? -6.012 -13.140 -3.929 0.20 10.94 ? 208 LYS A CD 1 ATOM 1571 C CE A LYS A 1 188 ? -6.380 -14.084 -5.572 0.80 9.06 ? 208 LYS A CE 1 ATOM 1572 C CE B LYS A 1 188 ? -6.721 -13.752 -5.113 0.20 10.12 ? 208 LYS A CE 1 ATOM 1573 N NZ A LYS A 1 188 ? -6.809 -13.083 -6.561 0.80 9.52 ? 208 LYS A NZ 1 ATOM 1574 N NZ B LYS A 1 188 ? -6.089 -15.074 -5.398 0.20 9.48 ? 208 LYS A NZ 1 ATOM 1575 N N . ASP A 1 189 ? -4.910 -16.986 -1.273 1.00 9.33 ? 209 ASP A N 1 ATOM 1576 C CA A ASP A 1 189 ? -5.738 -18.010 -0.571 0.60 9.64 ? 209 ASP A CA 1 ATOM 1577 C CA B ASP A 1 189 ? -5.784 -17.796 -0.498 0.40 10.18 ? 209 ASP A CA 1 ATOM 1578 C C . ASP A 1 189 ? -5.057 -18.453 0.702 1.00 8.14 ? 209 ASP A C 1 ATOM 1579 O O . ASP A 1 189 ? -5.678 -18.673 1.742 1.00 10.64 ? 209 ASP A O 1 ATOM 1580 C CB A ASP A 1 189 ? -6.225 -19.245 -1.420 0.60 8.64 ? 209 ASP A CB 1 ATOM 1581 C CB B ASP A 1 189 ? -6.483 -18.699 -1.429 0.40 10.12 ? 209 ASP A CB 1 ATOM 1582 C CG A ASP A 1 189 ? -5.129 -20.085 -2.098 0.60 7.58 ? 209 ASP A CG 1 ATOM 1583 C CG B ASP A 1 189 ? -7.167 -17.926 -2.563 0.40 9.47 ? 209 ASP A CG 1 ATOM 1584 O OD1 A ASP A 1 189 ? -3.969 -19.643 -2.245 0.60 7.16 ? 209 ASP A OD1 1 ATOM 1585 O OD1 B ASP A 1 189 ? -7.262 -16.659 -2.590 0.40 11.81 ? 209 ASP A OD1 1 ATOM 1586 O OD2 A ASP A 1 189 ? -5.525 -21.214 -2.584 0.60 7.78 ? 209 ASP A OD2 1 ATOM 1587 O OD2 B ASP A 1 189 ? -7.589 -18.625 -3.465 0.40 7.71 ? 209 ASP A OD2 1 ATOM 1588 N N . SER A 1 190 ? -3.735 -18.634 0.609 1.00 7.05 ? 210 SER A N 1 ATOM 1589 C CA . SER A 1 190 ? -3.014 -19.033 1.776 1.00 5.90 ? 210 SER A CA 1 ATOM 1590 C C . SER A 1 190 ? -2.978 -17.951 2.836 1.00 4.74 ? 210 SER A C 1 ATOM 1591 O O . SER A 1 190 ? -2.913 -18.235 4.027 1.00 5.21 ? 210 SER A O 1 ATOM 1592 C CB . SER A 1 190 ? -1.613 -19.437 1.367 1.00 7.07 ? 210 SER A CB 1 ATOM 1593 O OG . SER A 1 190 ? -1.652 -20.525 0.484 1.00 9.23 ? 210 SER A OG 1 ATOM 1594 N N . TRP A 1 191 ? -2.972 -16.676 2.400 1.00 5.15 ? 211 TRP A N 1 ATOM 1595 C CA . TRP A 1 191 ? -2.854 -15.575 3.335 1.00 5.08 ? 211 TRP A CA 1 ATOM 1596 C C . TRP A 1 191 ? -4.018 -15.540 4.340 1.00 4.99 ? 211 TRP A C 1 ATOM 1597 O O . TRP A 1 191 ? -3.862 -15.040 5.442 1.00 6.22 ? 211 TRP A O 1 ATOM 1598 C CB . TRP A 1 191 ? -2.756 -14.248 2.615 1.00 5.67 ? 211 TRP A CB 1 ATOM 1599 C CG . TRP A 1 191 ? -1.524 -14.089 1.784 1.00 5.26 ? 211 TRP A CG 1 ATOM 1600 C CD1 . TRP A 1 191 ? -0.484 -14.967 1.652 1.00 6.01 ? 211 TRP A CD1 1 ATOM 1601 C CD2 . TRP A 1 191 ? -1.212 -12.965 0.962 1.00 5.50 ? 211 TRP A CD2 1 ATOM 1602 N NE1 . TRP A 1 191 ? 0.469 -14.440 0.803 1.00 5.77 ? 211 TRP A NE1 1 ATOM 1603 C CE2 . TRP A 1 191 ? 0.063 -13.202 0.401 1.00 5.47 ? 211 TRP A CE2 1 ATOM 1604 C CE3 . TRP A 1 191 ? -1.828 -11.738 0.718 1.00 5.89 ? 211 TRP A CE3 1 ATOM 1605 C CZ2 . TRP A 1 191 ? 0.680 -12.255 -0.423 1.00 5.78 ? 211 TRP A CZ2 1 ATOM 1606 C CZ3 . TRP A 1 191 ? -1.200 -10.812 -0.057 1.00 6.07 ? 211 TRP A CZ3 1 ATOM 1607 C CH2 . TRP A 1 191 ? 0.047 -11.070 -0.609 1.00 6.61 ? 211 TRP A CH2 1 ATOM 1608 N N . THR A 1 192 ? -5.184 -16.071 3.959 1.00 5.38 ? 212 THR A N 1 ATOM 1609 C CA . THR A 1 192 ? -6.354 -16.108 4.847 1.00 5.80 ? 212 THR A CA 1 ATOM 1610 C C . THR A 1 192 ? -6.599 -17.478 5.428 1.00 5.48 ? 212 THR A C 1 ATOM 1611 O O . THR A 1 192 ? -7.578 -17.653 6.165 1.00 6.38 ? 212 THR A O 1 ATOM 1612 C CB . THR A 1 192 ? -7.605 -15.546 4.173 1.00 7.33 ? 212 THR A CB 1 ATOM 1613 O OG1 . THR A 1 192 ? -7.854 -16.298 3.020 1.00 10.14 ? 212 THR A OG1 1 ATOM 1614 C CG2 . THR A 1 192 ? -7.385 -14.075 3.807 1.00 9.23 ? 212 THR A CG2 1 ATOM 1615 N N . ASP A 1 193 ? -5.757 -18.462 5.137 1.00 5.51 ? 213 ASP A N 1 ATOM 1616 C CA . ASP A 1 193 ? -5.894 -19.790 5.735 1.00 5.73 ? 213 ASP A CA 1 ATOM 1617 C C . ASP A 1 193 ? -5.746 -19.701 7.250 1.00 5.76 ? 213 ASP A C 1 ATOM 1618 O O . ASP A 1 193 ? -4.917 -18.964 7.768 1.00 6.63 ? 213 ASP A O 1 ATOM 1619 C CB . ASP A 1 193 ? -4.842 -20.674 5.093 1.00 5.85 ? 213 ASP A CB 1 ATOM 1620 C CG . ASP A 1 193 ? -4.947 -22.144 5.450 1.00 5.80 ? 213 ASP A CG 1 ATOM 1621 O OD1 . ASP A 1 193 ? -5.963 -22.598 5.973 1.00 6.44 ? 213 ASP A OD1 1 ATOM 1622 O OD2 . ASP A 1 193 ? -3.944 -22.870 5.169 1.00 7.83 ? 213 ASP A OD2 1 ATOM 1623 N N . GLY A 1 194 ? -6.609 -20.422 7.975 1.00 5.84 ? 214 GLY A N 1 ATOM 1624 C CA . GLY A 1 194 ? -6.543 -20.451 9.403 1.00 6.58 ? 214 GLY A CA 1 ATOM 1625 C C . GLY A 1 194 ? -7.296 -19.341 10.120 1.00 6.38 ? 214 GLY A C 1 ATOM 1626 O O . GLY A 1 194 ? -7.462 -19.391 11.325 1.00 8.37 ? 214 GLY A O 1 ATOM 1627 N N . ILE A 1 195 ? -7.776 -18.338 9.395 1.00 6.29 ? 215 ILE A N 1 ATOM 1628 C CA . ILE A 1 195 ? -8.454 -17.219 10.058 1.00 6.46 ? 215 ILE A CA 1 ATOM 1629 C C . ILE A 1 195 ? -9.704 -17.727 10.807 1.00 6.53 ? 215 ILE A C 1 ATOM 1630 O O . ILE A 1 195 ? -10.503 -18.474 10.246 1.00 8.98 ? 215 ILE A O 1 ATOM 1631 C CB A ILE A 1 195 ? -8.809 -16.200 8.949 0.50 7.06 ? 215 ILE A CB 1 ATOM 1632 C CB B ILE A 1 195 ? -8.746 -16.068 9.085 0.50 6.37 ? 215 ILE A CB 1 ATOM 1633 C CG1 A ILE A 1 195 ? -9.072 -14.799 9.481 0.50 7.11 ? 215 ILE A CG1 1 ATOM 1634 C CG1 B ILE A 1 195 ? -7.421 -15.415 8.661 0.50 6.21 ? 215 ILE A CG1 1 ATOM 1635 C CG2 A ILE A 1 195 ? -9.975 -16.679 8.067 0.50 7.55 ? 215 ILE A CG2 1 ATOM 1636 C CG2 B ILE A 1 195 ? -9.688 -15.035 9.689 0.50 6.72 ? 215 ILE A CG2 1 ATOM 1637 C CD1 A ILE A 1 195 ? -9.163 -13.757 8.376 0.50 7.69 ? 215 ILE A CD1 1 ATOM 1638 C CD1 B ILE A 1 195 ? -7.589 -14.264 7.695 0.50 6.43 ? 215 ILE A CD1 1 ATOM 1639 N N . ASP A 1 196 ? -9.847 -17.350 12.063 1.00 6.63 ? 216 ASP A N 1 ATOM 1640 C CA . ASP A 1 196 ? -10.922 -17.891 12.910 1.00 7.04 ? 216 ASP A CA 1 ATOM 1641 C C . ASP A 1 196 ? -11.401 -16.767 13.802 1.00 6.40 ? 216 ASP A C 1 ATOM 1642 O O . ASP A 1 196 ? -10.736 -16.388 14.774 1.00 6.28 ? 216 ASP A O 1 ATOM 1643 C CB . ASP A 1 196 ? -10.437 -19.064 13.744 1.00 9.05 ? 216 ASP A CB 1 ATOM 1644 C CG . ASP A 1 196 ? -11.529 -19.683 14.627 1.00 10.09 ? 216 ASP A CG 1 ATOM 1645 O OD1 . ASP A 1 196 ? -12.695 -19.181 14.683 1.00 11.55 ? 216 ASP A OD1 1 ATOM 1646 O OD2 . ASP A 1 196 ? -11.215 -20.730 15.265 1.00 15.34 ? 216 ASP A OD2 1 ATOM 1647 N N . ILE A 1 197 ? -12.591 -16.254 13.493 1.00 6.47 ? 217 ILE A N 1 ATOM 1648 C CA . ILE A 1 197 ? -13.149 -15.150 14.243 1.00 6.36 ? 217 ILE A CA 1 ATOM 1649 C C . ILE A 1 197 ? -13.404 -15.486 15.711 1.00 6.29 ? 217 ILE A C 1 ATOM 1650 O O . ILE A 1 197 ? -13.453 -14.582 16.550 1.00 8.06 ? 217 ILE A O 1 ATOM 1651 C CB . ILE A 1 197 ? -14.438 -14.659 13.549 1.00 7.29 ? 217 ILE A CB 1 ATOM 1652 C CG1 . ILE A 1 197 ? -14.890 -13.279 14.045 1.00 7.63 ? 217 ILE A CG1 1 ATOM 1653 C CG2 . ILE A 1 197 ? -15.580 -15.672 13.650 1.00 8.50 ? 217 ILE A CG2 1 ATOM 1654 C CD1 . ILE A 1 197 ? -13.878 -12.175 13.957 1.00 7.56 ? 217 ILE A CD1 1 ATOM 1655 N N . LYS A 1 198 ? -13.574 -16.783 16.022 1.00 6.39 ? 218 LYS A N 1 ATOM 1656 C CA A LYS A 1 198 ? -13.755 -17.201 17.407 0.50 7.28 ? 218 LYS A CA 1 ATOM 1657 C CA B LYS A 1 198 ? -13.753 -17.221 17.399 0.50 7.32 ? 218 LYS A CA 1 ATOM 1658 C C . LYS A 1 198 ? -12.436 -17.370 18.162 1.00 7.16 ? 218 LYS A C 1 ATOM 1659 O O . LYS A 1 198 ? -12.465 -17.666 19.360 1.00 8.58 ? 218 LYS A O 1 ATOM 1660 C CB A LYS A 1 198 ? -14.568 -18.493 17.468 0.50 9.06 ? 218 LYS A CB 1 ATOM 1661 C CB B LYS A 1 198 ? -14.567 -18.518 17.432 0.50 8.93 ? 218 LYS A CB 1 ATOM 1662 C CG A LYS A 1 198 ? -15.946 -18.409 16.847 0.50 12.02 ? 218 LYS A CG 1 ATOM 1663 C CG B LYS A 1 198 ? -16.004 -18.334 16.969 0.50 10.71 ? 218 LYS A CG 1 ATOM 1664 C CD A LYS A 1 198 ? -16.861 -17.606 17.736 0.50 15.53 ? 218 LYS A CD 1 ATOM 1665 C CD B LYS A 1 198 ? -16.793 -19.619 17.114 0.50 12.36 ? 218 LYS A CD 1 ATOM 1666 C CE A LYS A 1 198 ? -18.299 -17.847 17.334 0.50 18.37 ? 218 LYS A CE 1 ATOM 1667 C CE B LYS A 1 198 ? -18.161 -19.514 16.466 0.50 13.68 ? 218 LYS A CE 1 ATOM 1668 N NZ A LYS A 1 198 ? -18.660 -19.292 17.291 0.50 20.65 ? 218 LYS A NZ 1 ATOM 1669 N NZ B LYS A 1 198 ? -19.051 -20.601 16.941 0.50 14.93 ? 218 LYS A NZ 1 ATOM 1670 N N . ASP A 1 199 ? -11.303 -17.157 17.490 1.00 6.59 ? 219 ASP A N 1 ATOM 1671 C CA . ASP A 1 199 ? -10.013 -17.286 18.150 1.00 6.85 ? 219 ASP A CA 1 ATOM 1672 C C . ASP A 1 199 ? -9.058 -16.234 17.640 1.00 5.80 ? 219 ASP A C 1 ATOM 1673 O O . ASP A 1 199 ? -8.163 -16.506 16.818 1.00 6.32 ? 219 ASP A O 1 ATOM 1674 C CB . ASP A 1 199 ? -9.446 -18.699 18.002 1.00 8.38 ? 219 ASP A CB 1 ATOM 1675 C CG . ASP A 1 199 ? -8.240 -18.958 18.880 1.00 8.94 ? 219 ASP A CG 1 ATOM 1676 O OD1 . ASP A 1 199 ? -7.703 -18.008 19.487 1.00 8.78 ? 219 ASP A OD1 1 ATOM 1677 O OD2 . ASP A 1 199 ? -7.828 -20.147 18.877 1.00 12.45 ? 219 ASP A OD2 1 ATOM 1678 N N . PRO A 1 200 ? -9.241 -14.984 18.094 1.00 5.81 ? 220 PRO A N 1 ATOM 1679 C CA . PRO A 1 200 ? -8.344 -13.905 17.647 1.00 5.56 ? 220 PRO A CA 1 ATOM 1680 C C . PRO A 1 200 ? -6.876 -14.100 18.017 1.00 4.87 ? 220 PRO A C 1 ATOM 1681 O O . PRO A 1 200 ? -6.016 -13.640 17.272 1.00 5.33 ? 220 PRO A O 1 ATOM 1682 C CB . PRO A 1 200 ? -8.952 -12.657 18.328 1.00 6.19 ? 220 PRO A CB 1 ATOM 1683 C CG . PRO A 1 200 ? -10.406 -12.997 18.518 1.00 7.58 ? 220 PRO A CG 1 ATOM 1684 C CD . PRO A 1 200 ? -10.376 -14.461 18.889 1.00 6.58 ? 220 PRO A CD 1 ATOM 1685 N N . VAL A 1 201 ? -6.601 -14.728 19.161 1.00 5.40 ? 221 VAL A N 1 ATOM 1686 C CA . VAL A 1 201 ? -5.200 -14.966 19.547 1.00 5.30 ? 221 VAL A CA 1 ATOM 1687 C C . VAL A 1 201 ? -4.539 -15.883 18.542 1.00 5.62 ? 221 VAL A C 1 ATOM 1688 O O . VAL A 1 201 ? -3.467 -15.568 18.023 1.00 5.43 ? 221 VAL A O 1 ATOM 1689 C CB . VAL A 1 201 ? -5.095 -15.504 20.985 1.00 5.86 ? 221 VAL A CB 1 ATOM 1690 C CG1 . VAL A 1 201 ? -3.717 -16.008 21.317 1.00 6.68 ? 221 VAL A CG1 1 ATOM 1691 C CG2 . VAL A 1 201 ? -5.546 -14.439 21.989 1.00 6.71 ? 221 VAL A CG2 1 ATOM 1692 N N . SER A 1 202 ? -5.119 -17.056 18.296 1.00 5.46 ? 222 SER A N 1 ATOM 1693 C CA A SER A 1 202 ? -4.504 -17.969 17.350 0.80 5.80 ? 222 SER A CA 1 ATOM 1694 C CA B SER A 1 202 ? -4.448 -17.974 17.379 0.20 5.99 ? 222 SER A CA 1 ATOM 1695 C C . SER A 1 202 ? -4.354 -17.365 15.979 1.00 5.68 ? 222 SER A C 1 ATOM 1696 O O . SER A 1 202 ? -3.355 -17.535 15.284 1.00 6.36 ? 222 SER A O 1 ATOM 1697 C CB A SER A 1 202 ? -5.241 -19.286 17.257 0.80 6.53 ? 222 SER A CB 1 ATOM 1698 C CB B SER A 1 202 ? -5.098 -19.352 17.349 0.20 6.82 ? 222 SER A CB 1 ATOM 1699 O OG A SER A 1 202 ? -5.223 -19.939 18.509 0.80 7.39 ? 222 SER A OG 1 ATOM 1700 O OG B SER A 1 202 ? -6.240 -19.361 16.523 0.20 8.26 ? 222 SER A OG 1 ATOM 1701 N N . THR A 1 203 ? -5.406 -16.663 15.550 1.00 5.42 ? 223 THR A N 1 ATOM 1702 C CA . THR A 1 203 ? -5.426 -16.063 14.215 1.00 5.98 ? 223 THR A CA 1 ATOM 1703 C C . THR A 1 203 ? -4.252 -15.077 14.062 1.00 5.32 ? 223 THR A C 1 ATOM 1704 O O . THR A 1 203 ? -3.463 -15.133 13.107 1.00 5.81 ? 223 THR A O 1 ATOM 1705 C CB . THR A 1 203 ? -6.766 -15.356 13.910 1.00 6.30 ? 223 THR A CB 1 ATOM 1706 O OG1 . THR A 1 203 ? -7.825 -16.315 13.878 1.00 7.28 ? 223 THR A OG1 1 ATOM 1707 C CG2 . THR A 1 203 ? -6.700 -14.657 12.601 1.00 6.67 ? 223 THR A CG2 1 ATOM 1708 N N . SER A 1 204 ? -4.182 -14.121 14.982 1.00 5.20 ? 224 SER A N 1 ATOM 1709 C CA . SER A 1 204 ? -3.183 -13.102 14.869 1.00 5.17 ? 224 SER A CA 1 ATOM 1710 C C . SER A 1 204 ? -1.767 -13.651 15.122 1.00 4.71 ? 224 SER A C 1 ATOM 1711 O O . SER A 1 204 ? -0.812 -13.117 14.556 1.00 5.05 ? 224 SER A O 1 ATOM 1712 C CB . SER A 1 204 ? -3.522 -11.888 15.719 1.00 5.38 ? 224 SER A CB 1 ATOM 1713 O OG . SER A 1 204 ? -3.594 -12.155 17.093 1.00 6.20 ? 224 SER A OG 1 ATOM 1714 N N . MET A 1 205 ? -1.651 -14.743 15.892 1.00 4.49 ? 225 MET A N 1 ATOM 1715 C CA . MET A 1 205 ? -0.373 -15.421 16.024 1.00 4.67 ? 225 MET A CA 1 ATOM 1716 C C . MET A 1 205 ? 0.115 -16.028 14.713 1.00 4.94 ? 225 MET A C 1 ATOM 1717 O O . MET A 1 205 ? 1.323 -16.083 14.471 1.00 5.45 ? 225 MET A O 1 ATOM 1718 C CB . MET A 1 205 ? -0.422 -16.481 17.095 1.00 5.00 ? 225 MET A CB 1 ATOM 1719 C CG . MET A 1 205 ? -0.281 -15.940 18.522 1.00 6.04 ? 225 MET A CG 1 ATOM 1720 S SD . MET A 1 205 ? 1.374 -15.228 18.851 1.00 6.69 ? 225 MET A SD 1 ATOM 1721 C CE . MET A 1 205 ? 2.415 -16.676 18.568 1.00 8.10 ? 225 MET A CE 1 ATOM 1722 N N . ILE A 1 206 ? -0.786 -16.511 13.854 1.00 4.72 ? 226 ILE A N 1 ATOM 1723 C CA . ILE A 1 206 ? -0.354 -16.948 12.524 1.00 4.61 ? 226 ILE A CA 1 ATOM 1724 C C . ILE A 1 206 ? 0.428 -15.819 11.859 1.00 4.59 ? 226 ILE A C 1 ATOM 1725 O O . ILE A 1 206 ? 1.498 -16.016 11.275 1.00 5.04 ? 226 ILE A O 1 ATOM 1726 C CB . ILE A 1 206 ? -1.533 -17.358 11.615 1.00 4.97 ? 226 ILE A CB 1 ATOM 1727 C CG1 . ILE A 1 206 ? -2.282 -18.551 12.190 1.00 5.64 ? 226 ILE A CG1 1 ATOM 1728 C CG2 . ILE A 1 206 ? -1.076 -17.674 10.205 1.00 5.03 ? 226 ILE A CG2 1 ATOM 1729 C CD1 . ILE A 1 206 ? -3.693 -18.725 11.574 1.00 6.35 ? 226 ILE A CD1 1 ATOM 1730 N N . TRP A 1 207 ? -0.144 -14.634 11.896 1.00 4.50 ? 227 TRP A N 1 ATOM 1731 C CA . TRP A 1 207 ? 0.403 -13.489 11.203 1.00 4.81 ? 227 TRP A CA 1 ATOM 1732 C C . TRP A 1 207 ? 1.692 -13.007 11.844 1.00 4.58 ? 227 TRP A C 1 ATOM 1733 O O . TRP A 1 207 ? 2.659 -12.676 11.134 1.00 5.32 ? 227 TRP A O 1 ATOM 1734 C CB . TRP A 1 207 ? -0.611 -12.345 11.169 1.00 5.03 ? 227 TRP A CB 1 ATOM 1735 C CG . TRP A 1 207 ? -1.987 -12.763 10.624 1.00 4.94 ? 227 TRP A CG 1 ATOM 1736 C CD1 . TRP A 1 207 ? -2.282 -13.830 9.859 1.00 4.86 ? 227 TRP A CD1 1 ATOM 1737 C CD2 . TRP A 1 207 ? -3.214 -12.078 10.874 1.00 5.31 ? 227 TRP A CD2 1 ATOM 1738 N NE1 . TRP A 1 207 ? -3.640 -13.862 9.590 1.00 5.76 ? 227 TRP A NE1 1 ATOM 1739 C CE2 . TRP A 1 207 ? -4.223 -12.789 10.210 1.00 5.65 ? 227 TRP A CE2 1 ATOM 1740 C CE3 . TRP A 1 207 ? -3.561 -10.946 11.643 1.00 6.17 ? 227 TRP A CE3 1 ATOM 1741 C CZ2 . TRP A 1 207 ? -5.564 -12.371 10.258 1.00 6.47 ? 227 TRP A CZ2 1 ATOM 1742 C CZ3 . TRP A 1 207 ? -4.878 -10.568 11.702 1.00 7.49 ? 227 TRP A CZ3 1 ATOM 1743 C CH2 . TRP A 1 207 ? -5.859 -11.277 11.007 1.00 7.22 ? 227 TRP A CH2 1 ATOM 1744 N N . ALA A 1 208 ? 1.735 -12.967 13.175 1.00 4.61 ? 228 ALA A N 1 ATOM 1745 C CA . ALA A 1 208 ? 2.944 -12.544 13.893 1.00 4.71 ? 228 ALA A CA 1 ATOM 1746 C C . ALA A 1 208 ? 4.088 -13.506 13.665 1.00 4.77 ? 228 ALA A C 1 ATOM 1747 O O . ALA A 1 208 ? 5.239 -13.096 13.464 1.00 5.10 ? 228 ALA A O 1 ATOM 1748 C CB . ALA A 1 208 ? 2.635 -12.381 15.363 1.00 4.82 ? 228 ALA A CB 1 ATOM 1749 N N . ALA A 1 209 ? 3.803 -14.820 13.741 1.00 4.60 ? 229 ALA A N 1 ATOM 1750 C CA . ALA A 1 209 ? 4.852 -15.812 13.499 1.00 5.04 ? 229 ALA A CA 1 ATOM 1751 C C . ALA A 1 209 ? 5.367 -15.706 12.067 1.00 4.89 ? 229 ALA A C 1 ATOM 1752 O O . ALA A 1 209 ? 6.576 -15.807 11.811 1.00 5.33 ? 229 ALA A O 1 ATOM 1753 C CB . ALA A 1 209 ? 4.331 -17.199 13.807 1.00 5.94 ? 229 ALA A CB 1 ATOM 1754 N N . ASP A 1 210 ? 4.452 -15.519 11.106 1.00 4.76 ? 230 ASP A N 1 ATOM 1755 C CA . ASP A 1 210 ? 4.827 -15.329 9.684 1.00 4.78 ? 230 ASP A CA 1 ATOM 1756 C C . ASP A 1 210 ? 5.789 -14.137 9.569 1.00 4.63 ? 230 ASP A C 1 ATOM 1757 O O . ASP A 1 210 ? 6.905 -14.263 9.049 1.00 5.05 ? 230 ASP A O 1 ATOM 1758 C CB . ASP A 1 210 ? 3.506 -15.123 8.926 1.00 5.10 ? 230 ASP A CB 1 ATOM 1759 C CG . ASP A 1 210 ? 3.643 -14.830 7.449 1.00 5.03 ? 230 ASP A CG 1 ATOM 1760 O OD1 . ASP A 1 210 ? 4.673 -15.064 6.846 1.00 6.56 ? 230 ASP A OD1 1 ATOM 1761 O OD2 . ASP A 1 210 ? 2.627 -14.354 6.887 1.00 5.92 ? 230 ASP A OD2 1 ATOM 1762 N N . ALA A 1 211 ? 5.373 -12.968 10.052 1.00 4.51 ? 231 ALA A N 1 ATOM 1763 C CA . ALA A 1 211 ? 6.224 -11.790 9.969 1.00 4.66 ? 231 ALA A CA 1 ATOM 1764 C C . ALA A 1 211 ? 7.550 -11.992 10.681 1.00 4.60 ? 231 ALA A C 1 ATOM 1765 O O . ALA A 1 211 ? 8.614 -11.560 10.200 1.00 5.22 ? 231 ALA A O 1 ATOM 1766 C CB . ALA A 1 211 ? 5.507 -10.589 10.517 1.00 5.39 ? 231 ALA A CB 1 ATOM 1767 N N . ASN A 1 212 ? 7.521 -12.647 11.842 1.00 4.49 ? 232 ASN A N 1 ATOM 1768 C CA . ASN A 1 212 ? 8.755 -12.883 12.602 1.00 4.75 ? 232 ASN A CA 1 ATOM 1769 C C . ASN A 1 212 ? 9.784 -13.735 11.825 1.00 4.75 ? 232 ASN A C 1 ATOM 1770 O O . ASN A 1 212 ? 10.984 -13.531 12.026 1.00 5.05 ? 232 ASN A O 1 ATOM 1771 C CB . ASN A 1 212 ? 8.413 -13.489 13.965 1.00 5.31 ? 232 ASN A CB 1 ATOM 1772 C CG . ASN A 1 212 ? 9.617 -14.041 14.712 1.00 5.22 ? 232 ASN A CG 1 ATOM 1773 O OD1 . ASN A 1 212 ? 9.940 -15.221 14.552 1.00 6.24 ? 232 ASN A OD1 1 ATOM 1774 N ND2 . ASN A 1 212 ? 10.244 -13.218 15.530 1.00 6.03 ? 232 ASN A ND2 1 ATOM 1775 N N . THR A 1 213 ? 9.342 -14.633 10.948 1.00 4.84 ? 233 THR A N 1 ATOM 1776 C CA . THR A 1 213 ? 10.331 -15.400 10.194 1.00 5.22 ? 233 THR A CA 1 ATOM 1777 C C . THR A 1 213 ? 11.274 -14.479 9.428 1.00 5.13 ? 233 THR A C 1 ATOM 1778 O O . THR A 1 213 ? 12.464 -14.823 9.221 1.00 6.00 ? 233 THR A O 1 ATOM 1779 C CB . THR A 1 213 ? 9.701 -16.401 9.219 1.00 5.46 ? 233 THR A CB 1 ATOM 1780 O OG1 . THR A 1 213 ? 9.058 -15.749 8.137 1.00 5.94 ? 233 THR A OG1 1 ATOM 1781 C CG2 . THR A 1 213 ? 8.778 -17.389 9.893 1.00 6.45 ? 233 THR A CG2 1 ATOM 1782 N N . TYR A 1 214 ? 10.785 -13.327 8.985 1.00 4.56 ? 234 TYR A N 1 ATOM 1783 C CA . TYR A 1 214 ? 11.588 -12.413 8.194 1.00 5.24 ? 234 TYR A CA 1 ATOM 1784 C C . TYR A 1 214 ? 12.593 -11.652 9.032 1.00 5.19 ? 234 TYR A C 1 ATOM 1785 O O . TYR A 1 214 ? 13.534 -11.077 8.458 1.00 5.77 ? 234 TYR A O 1 ATOM 1786 C CB . TYR A 1 214 ? 10.685 -11.476 7.357 1.00 5.52 ? 234 TYR A CB 1 ATOM 1787 C CG . TYR A 1 214 ? 9.824 -12.264 6.405 1.00 5.44 ? 234 TYR A CG 1 ATOM 1788 C CD1 . TYR A 1 214 ? 10.313 -12.721 5.195 1.00 6.83 ? 234 TYR A CD1 1 ATOM 1789 C CD2 . TYR A 1 214 ? 8.520 -12.630 6.762 1.00 6.13 ? 234 TYR A CD2 1 ATOM 1790 C CE1 . TYR A 1 214 ? 9.544 -13.517 4.349 1.00 8.46 ? 234 TYR A CE1 1 ATOM 1791 C CE2 . TYR A 1 214 ? 7.754 -13.423 5.944 1.00 6.88 ? 234 TYR A CE2 1 ATOM 1792 C CZ . TYR A 1 214 ? 8.265 -13.870 4.740 1.00 7.49 ? 234 TYR A CZ 1 ATOM 1793 O OH . TYR A 1 214 ? 7.415 -14.685 3.977 1.00 9.74 ? 234 TYR A OH 1 ATOM 1794 N N . VAL A 1 215 ? 12.442 -11.653 10.354 1.00 5.30 ? 235 VAL A N 1 ATOM 1795 C CA . VAL A 1 215 ? 13.516 -11.101 11.195 1.00 5.32 ? 235 VAL A CA 1 ATOM 1796 C C . VAL A 1 215 ? 14.841 -11.848 10.931 1.00 5.77 ? 235 VAL A C 1 ATOM 1797 O O . VAL A 1 215 ? 15.907 -11.232 10.769 1.00 6.76 ? 235 VAL A O 1 ATOM 1798 C CB . VAL A 1 215 ? 13.126 -11.144 12.682 1.00 5.70 ? 235 VAL A CB 1 ATOM 1799 C CG1 . VAL A 1 215 ? 14.261 -10.696 13.589 1.00 6.59 ? 235 VAL A CG1 1 ATOM 1800 C CG2 . VAL A 1 215 ? 11.891 -10.276 12.928 1.00 5.54 ? 235 VAL A CG2 1 ATOM 1801 N N . CYS A 1 216 ? 14.740 -13.187 10.901 1.00 6.02 ? 236 CYS A N 1 ATOM 1802 C CA . CYS A 1 216 ? 15.931 -13.995 10.643 1.00 6.14 ? 236 CYS A CA 1 ATOM 1803 C C . CYS A 1 216 ? 16.330 -14.071 9.181 1.00 6.50 ? 236 CYS A C 1 ATOM 1804 O O . CYS A 1 216 ? 17.527 -14.191 8.894 1.00 8.11 ? 236 CYS A O 1 ATOM 1805 C CB . CYS A 1 216 ? 15.726 -15.395 11.217 1.00 7.57 ? 236 CYS A CB 1 ATOM 1806 S SG . CYS A 1 216 ? 15.842 -15.510 13.003 1.00 8.13 ? 236 CYS A SG 1 ATOM 1807 N N . SER A 1 217 ? 15.363 -14.068 8.261 1.00 6.52 ? 237 SER A N 1 ATOM 1808 C CA . SER A 1 217 ? 15.707 -14.243 6.841 1.00 7.03 ? 237 SER A CA 1 ATOM 1809 C C . SER A 1 217 ? 16.123 -12.963 6.145 1.00 6.63 ? 237 SER A C 1 ATOM 1810 O O . SER A 1 217 ? 16.776 -13.036 5.088 1.00 7.76 ? 237 SER A O 1 ATOM 1811 C CB . SER A 1 217 ? 14.563 -14.900 6.078 1.00 8.38 ? 237 SER A CB 1 ATOM 1812 O OG . SER A 1 217 ? 13.490 -13.968 5.921 1.00 8.95 ? 237 SER A OG 1 ATOM 1813 N N . THR A 1 218 ? 15.700 -11.811 6.668 1.00 6.39 ? 238 THR A N 1 ATOM 1814 C CA . THR A 1 218 ? 15.828 -10.546 5.958 1.00 6.81 ? 238 THR A CA 1 ATOM 1815 C C . THR A 1 218 ? 16.272 -9.390 6.814 1.00 6.50 ? 238 THR A C 1 ATOM 1816 O O . THR A 1 218 ? 17.194 -8.638 6.423 1.00 7.93 ? 238 THR A O 1 ATOM 1817 C CB . THR A 1 218 ? 14.500 -10.188 5.250 1.00 6.58 ? 238 THR A CB 1 ATOM 1818 O OG1 . THR A 1 218 ? 14.019 -11.317 4.527 1.00 8.61 ? 238 THR A OG1 1 ATOM 1819 C CG2 . THR A 1 218 ? 14.621 -9.022 4.327 1.00 7.72 ? 238 THR A CG2 1 ATOM 1820 N N . VAL A 1 219 ? 15.722 -9.210 8.000 1.00 5.67 ? 239 VAL A N 1 ATOM 1821 C CA . VAL A 1 219 ? 16.031 -8.012 8.761 1.00 5.26 ? 239 VAL A CA 1 ATOM 1822 C C . VAL A 1 219 ? 17.466 -8.041 9.315 1.00 5.22 ? 239 VAL A C 1 ATOM 1823 O O . VAL A 1 219 ? 18.166 -7.050 9.287 1.00 6.02 ? 239 VAL A O 1 ATOM 1824 C CB . VAL A 1 219 ? 15.035 -7.800 9.905 1.00 5.35 ? 239 VAL A CB 1 ATOM 1825 C CG1 . VAL A 1 219 ? 15.400 -6.531 10.677 1.00 5.60 ? 239 VAL A CG1 1 ATOM 1826 C CG2 . VAL A 1 219 ? 13.585 -7.721 9.406 1.00 5.68 ? 239 VAL A CG2 1 ATOM 1827 N N . LEU A 1 220 ? 17.832 -9.176 9.890 1.00 5.35 ? 240 LEU A N 1 ATOM 1828 C CA . LEU A 1 220 ? 19.077 -9.279 10.656 1.00 5.60 ? 240 LEU A CA 1 ATOM 1829 C C . LEU A 1 220 ? 20.091 -10.297 10.118 1.00 5.96 ? 240 LEU A C 1 ATOM 1830 O O . LEU A 1 220 ? 21.171 -10.424 10.709 1.00 7.15 ? 240 LEU A O 1 ATOM 1831 C CB . LEU A 1 220 ? 18.762 -9.592 12.117 1.00 5.95 ? 240 LEU A CB 1 ATOM 1832 C CG . LEU A 1 220 ? 18.074 -8.478 12.887 1.00 6.74 ? 240 LEU A CG 1 ATOM 1833 C CD1 . LEU A 1 220 ? 17.633 -8.959 14.249 1.00 7.21 ? 240 LEU A CD1 1 ATOM 1834 C CD2 . LEU A 1 220 ? 18.978 -7.263 13.016 1.00 7.87 ? 240 LEU A CD2 1 ATOM 1835 N N A ASP A 1 221 ? 19.732 -10.957 8.995 0.60 5.88 ? 241 ASP A N 1 ATOM 1836 N N B ASP A 1 221 ? 19.831 -11.097 9.097 0.40 7.31 ? 241 ASP A N 1 ATOM 1837 C CA A ASP A 1 221 ? 20.569 -11.998 8.397 0.60 5.16 ? 241 ASP A CA 1 ATOM 1838 C CA B ASP A 1 221 ? 20.863 -12.092 8.778 0.40 7.26 ? 241 ASP A CA 1 ATOM 1839 C C A ASP A 1 221 ? 21.995 -11.502 8.084 0.60 5.94 ? 241 ASP A C 1 ATOM 1840 C C B ASP A 1 221 ? 22.112 -11.520 8.093 0.40 7.07 ? 241 ASP A C 1 ATOM 1841 O O A ASP A 1 221 ? 22.961 -12.259 8.192 0.60 6.49 ? 241 ASP A O 1 ATOM 1842 O O B ASP A 1 221 ? 23.104 -12.248 7.938 0.40 7.48 ? 241 ASP A O 1 ATOM 1843 C CB A ASP A 1 221 ? 19.898 -12.681 7.175 0.60 5.04 ? 241 ASP A CB 1 ATOM 1844 C CB B ASP A 1 221 ? 20.278 -13.231 7.969 0.40 8.19 ? 241 ASP A CB 1 ATOM 1845 C CG A ASP A 1 221 ? 19.621 -11.726 6.066 0.60 5.13 ? 241 ASP A CG 1 ATOM 1846 C CG B ASP A 1 221 ? 19.718 -12.774 6.679 0.40 7.83 ? 241 ASP A CG 1 ATOM 1847 O OD1 A ASP A 1 221 ? 18.765 -10.870 6.275 0.60 6.10 ? 241 ASP A OD1 1 ATOM 1848 O OD1 B ASP A 1 221 ? 19.363 -11.585 6.594 0.40 6.92 ? 241 ASP A OD1 1 ATOM 1849 O OD2 A ASP A 1 221 ? 20.199 -11.844 4.941 0.60 6.19 ? 241 ASP A OD2 1 ATOM 1850 O OD2 B ASP A 1 221 ? 19.665 -13.622 5.762 0.40 8.81 ? 241 ASP A OD2 1 ATOM 1851 N N . ASP A 1 222 ? 22.121 -10.246 7.688 1.00 6.33 ? 242 ASP A N 1 ATOM 1852 C CA . ASP A 1 222 ? 23.421 -9.686 7.254 1.00 7.18 ? 242 ASP A CA 1 ATOM 1853 C C . ASP A 1 222 ? 24.410 -9.576 8.386 1.00 7.77 ? 242 ASP A C 1 ATOM 1854 O O . ASP A 1 222 ? 25.595 -9.500 8.091 1.00 8.92 ? 242 ASP A O 1 ATOM 1855 C CB . ASP A 1 222 ? 23.268 -8.328 6.571 1.00 8.02 ? 242 ASP A CB 1 ATOM 1856 C CG . ASP A 1 222 ? 22.551 -8.404 5.233 1.00 8.71 ? 242 ASP A CG 1 ATOM 1857 O OD1 . ASP A 1 222 ? 22.922 -9.295 4.423 1.00 10.36 ? 242 ASP A OD1 1 ATOM 1858 O OD2 . ASP A 1 222 ? 21.672 -7.589 4.958 1.00 11.20 ? 242 ASP A OD2 1 ATOM 1859 N N . GLY A 1 223 ? 23.939 -9.595 9.638 1.00 7.45 ? 243 GLY A N 1 ATOM 1860 C CA . GLY A 1 223 ? 24.750 -9.441 10.811 1.00 7.82 ? 243 GLY A CA 1 ATOM 1861 C C . GLY A 1 223 ? 24.918 -7.975 11.176 1.00 6.88 ? 243 GLY A C 1 ATOM 1862 O O . GLY A 1 223 ? 24.953 -7.093 10.317 1.00 7.94 ? 243 GLY A O 1 ATOM 1863 N N . LEU A 1 224 ? 25.037 -7.735 12.471 1.00 7.18 ? 244 LEU A N 1 ATOM 1864 C CA . LEU A 1 224 ? 25.215 -6.365 12.927 1.00 7.96 ? 244 LEU A CA 1 ATOM 1865 C C . LEU A 1 224 ? 26.554 -5.738 12.504 1.00 8.42 ? 244 LEU A C 1 ATOM 1866 O O . LEU A 1 224 ? 26.633 -4.503 12.420 1.00 8.95 ? 244 LEU A O 1 ATOM 1867 C CB . LEU A 1 224 ? 25.017 -6.212 14.416 1.00 9.21 ? 244 LEU A CB 1 ATOM 1868 C CG . LEU A 1 224 ? 23.620 -6.527 14.918 1.00 9.76 ? 244 LEU A CG 1 ATOM 1869 C CD1 . LEU A 1 224 ? 23.539 -6.219 16.389 1.00 11.95 ? 244 LEU A CD1 1 ATOM 1870 C CD2 . LEU A 1 224 ? 22.546 -5.772 14.150 1.00 11.76 ? 244 LEU A CD2 1 ATOM 1871 N N . ALA A 1 225 ? 27.588 -6.536 12.209 1.00 8.74 ? 245 ALA A N 1 ATOM 1872 C CA . ALA A 1 225 ? 28.829 -5.922 11.731 1.00 9.18 ? 245 ALA A CA 1 ATOM 1873 C C . ALA A 1 225 ? 28.553 -5.090 10.466 1.00 8.36 ? 245 ALA A C 1 ATOM 1874 O O . ALA A 1 225 ? 28.923 -3.918 10.393 1.00 10.15 ? 245 ALA A O 1 ATOM 1875 C CB . ALA A 1 225 ? 29.916 -6.972 11.491 1.00 10.30 ? 245 ALA A CB 1 ATOM 1876 N N . TYR A 1 226 ? 27.819 -5.690 9.535 1.00 7.88 ? 246 TYR A N 1 ATOM 1877 C CA . TYR A 1 226 ? 27.409 -5.048 8.309 1.00 7.70 ? 246 TYR A CA 1 ATOM 1878 C C . TYR A 1 226 ? 26.347 -3.965 8.594 1.00 6.66 ? 246 TYR A C 1 ATOM 1879 O O . TYR A 1 226 ? 26.439 -2.835 8.095 1.00 7.15 ? 246 TYR A O 1 ATOM 1880 C CB . TYR A 1 226 ? 26.858 -6.108 7.331 1.00 8.10 ? 246 TYR A CB 1 ATOM 1881 C CG . TYR A 1 226 ? 26.333 -5.566 6.031 1.00 7.77 ? 246 TYR A CG 1 ATOM 1882 C CD1 . TYR A 1 226 ? 25.012 -5.116 5.939 1.00 8.28 ? 246 TYR A CD1 1 ATOM 1883 C CD2 . TYR A 1 226 ? 27.137 -5.497 4.895 1.00 8.78 ? 246 TYR A CD2 1 ATOM 1884 C CE1 . TYR A 1 226 ? 24.524 -4.625 4.774 1.00 8.97 ? 246 TYR A CE1 1 ATOM 1885 C CE2 . TYR A 1 226 ? 26.671 -5.011 3.706 1.00 9.16 ? 246 TYR A CE2 1 ATOM 1886 C CZ . TYR A 1 226 ? 25.343 -4.579 3.648 1.00 8.48 ? 246 TYR A CZ 1 ATOM 1887 O OH . TYR A 1 226 ? 24.864 -4.093 2.467 1.00 9.87 ? 246 TYR A OH 1 ATOM 1888 N N . ILE A 1 227 ? 25.302 -4.330 9.337 1.00 6.66 ? 247 ILE A N 1 ATOM 1889 C CA . ILE A 1 227 ? 24.165 -3.428 9.534 1.00 6.57 ? 247 ILE A CA 1 ATOM 1890 C C . ILE A 1 227 ? 24.543 -2.119 10.210 1.00 6.23 ? 247 ILE A C 1 ATOM 1891 O O . ILE A 1 227 ? 24.041 -1.064 9.836 1.00 6.76 ? 247 ILE A O 1 ATOM 1892 C CB . ILE A 1 227 ? 23.037 -4.192 10.267 1.00 7.13 ? 247 ILE A CB 1 ATOM 1893 C CG1 . ILE A 1 227 ? 22.433 -5.216 9.310 1.00 7.56 ? 247 ILE A CG1 1 ATOM 1894 C CG2 . ILE A 1 227 ? 21.999 -3.241 10.848 1.00 8.04 ? 247 ILE A CG2 1 ATOM 1895 C CD1 . ILE A 1 227 ? 21.486 -6.213 9.968 1.00 8.02 ? 247 ILE A CD1 1 ATOM 1896 N N . ASN A 1 228 ? 25.494 -2.187 11.157 1.00 6.45 ? 248 ASN A N 1 ATOM 1897 C CA . ASN A 1 228 ? 25.906 -1.011 11.865 1.00 6.81 ? 248 ASN A CA 1 ATOM 1898 C C . ASN A 1 228 ? 26.805 -0.073 11.040 1.00 6.74 ? 248 ASN A C 1 ATOM 1899 O O . ASN A 1 228 ? 26.959 1.083 11.395 1.00 7.71 ? 248 ASN A O 1 ATOM 1900 C CB . ASN A 1 228 ? 26.732 -1.375 13.086 1.00 7.66 ? 248 ASN A CB 1 ATOM 1901 C CG . ASN A 1 228 ? 25.960 -2.054 14.195 1.00 8.25 ? 248 ASN A CG 1 ATOM 1902 O OD1 . ASN A 1 228 ? 24.734 -2.232 14.165 1.00 9.25 ? 248 ASN A OD1 1 ATOM 1903 N ND2 . ASN A 1 228 ? 26.725 -2.442 15.213 1.00 10.55 ? 248 ASN A ND2 1 ATOM 1904 N N . SER A 1 229 ? 27.400 -0.594 9.976 1.00 7.18 ? 249 SER A N 1 ATOM 1905 C CA . SER A 1 229 ? 28.494 0.111 9.321 1.00 7.13 ? 249 SER A CA 1 ATOM 1906 C C . SER A 1 229 ? 28.306 0.457 7.858 1.00 7.70 ? 249 SER A C 1 ATOM 1907 O O . SER A 1 229 ? 29.115 1.203 7.318 1.00 9.71 ? 249 SER A O 1 ATOM 1908 C CB A SER A 1 229 ? 29.762 -0.721 9.505 0.80 7.57 ? 249 SER A CB 1 ATOM 1909 C CB B SER A 1 229 ? 29.783 -0.721 9.408 0.20 8.45 ? 249 SER A CB 1 ATOM 1910 O OG A SER A 1 229 ? 29.673 -1.928 8.758 0.80 7.24 ? 249 SER A OG 1 ATOM 1911 O OG B SER A 1 229 ? 29.998 -1.262 10.692 0.20 10.02 ? 249 SER A OG 1 ATOM 1912 N N . THR A 1 230 ? 27.260 -0.045 7.225 1.00 8.08 ? 250 THR A N 1 ATOM 1913 C CA . THR A 1 230 ? 27.064 0.138 5.797 1.00 8.37 ? 250 THR A CA 1 ATOM 1914 C C . THR A 1 230 ? 25.849 0.998 5.603 1.00 7.27 ? 250 THR A C 1 ATOM 1915 O O . THR A 1 230 ? 24.848 0.850 6.321 1.00 8.96 ? 250 THR A O 1 ATOM 1916 C CB . THR A 1 230 ? 26.860 -1.214 5.085 1.00 10.17 ? 250 THR A CB 1 ATOM 1917 O OG1 . THR A 1 230 ? 27.922 -2.054 5.453 1.00 12.40 ? 250 THR A OG1 1 ATOM 1918 C CG2 . THR A 1 230 ? 26.768 -1.124 3.594 1.00 10.06 ? 250 THR A CG2 1 ATOM 1919 N N . ASP A 1 231 ? 25.851 1.841 4.584 1.00 8.02 ? 251 ASP A N 1 ATOM 1920 C CA . ASP A 1 231 ? 24.660 2.608 4.283 1.00 7.37 ? 251 ASP A CA 1 ATOM 1921 C C . ASP A 1 231 ? 23.574 1.645 3.787 1.00 6.76 ? 251 ASP A C 1 ATOM 1922 O O . ASP A 1 231 ? 23.773 0.939 2.788 1.00 7.39 ? 251 ASP A O 1 ATOM 1923 C CB . ASP A 1 231 ? 24.969 3.704 3.284 1.00 8.69 ? 251 ASP A CB 1 ATOM 1924 C CG . ASP A 1 231 ? 23.857 4.717 3.212 1.00 8.65 ? 251 ASP A CG 1 ATOM 1925 O OD1 . ASP A 1 231 ? 22.690 4.320 2.912 1.00 7.79 ? 251 ASP A OD1 1 ATOM 1926 O OD2 . ASP A 1 231 ? 24.094 5.899 3.520 1.00 11.11 ? 251 ASP A OD2 1 ATOM 1927 N N . LEU A 1 232 ? 22.435 1.608 4.494 1.00 6.04 ? 252 LEU A N 1 ATOM 1928 C CA . LEU A 1 232 ? 21.442 0.564 4.248 1.00 5.52 ? 252 LEU A CA 1 ATOM 1929 C C . LEU A 1 232 ? 20.499 0.912 3.083 1.00 5.67 ? 252 LEU A C 1 ATOM 1930 O O . LEU A 1 232 ? 19.643 0.097 2.750 1.00 6.04 ? 252 LEU A O 1 ATOM 1931 C CB . LEU A 1 232 ? 20.719 0.213 5.534 1.00 6.02 ? 252 LEU A CB 1 ATOM 1932 C CG . LEU A 1 232 ? 21.634 -0.317 6.641 1.00 6.30 ? 252 LEU A CG 1 ATOM 1933 C CD1 . LEU A 1 232 ? 20.797 -0.712 7.860 1.00 6.41 ? 252 LEU A CD1 1 ATOM 1934 C CD2 . LEU A 1 232 ? 22.483 -1.486 6.194 1.00 6.82 ? 252 LEU A CD2 1 ATOM 1935 N N . SER A 1 233 ? 20.735 2.049 2.414 1.00 5.87 ? 253 SER A N 1 ATOM 1936 C CA . SER A 1 233 ? 20.048 2.373 1.170 1.00 5.91 ? 253 SER A CA 1 ATOM 1937 C C . SER A 1 233 ? 20.549 1.579 -0.028 1.00 6.14 ? 253 SER A C 1 ATOM 1938 O O . SER A 1 233 ? 19.964 1.718 -1.125 1.00 6.75 ? 253 SER A O 1 ATOM 1939 C CB . SER A 1 233 ? 20.086 3.873 0.893 1.00 6.69 ? 253 SER A CB 1 ATOM 1940 O OG . SER A 1 233 ? 21.382 4.302 0.529 1.00 7.74 ? 253 SER A OG 1 ATOM 1941 N N . GLY A 1 234 ? 21.624 0.807 0.147 1.00 6.64 ? 254 GLY A N 1 ATOM 1942 C CA . GLY A 1 234 ? 22.203 -0.010 -0.925 1.00 7.09 ? 254 GLY A CA 1 ATOM 1943 C C . GLY A 1 234 ? 21.563 -1.379 -1.006 1.00 6.63 ? 254 GLY A C 1 ATOM 1944 O O . GLY A 1 234 ? 20.331 -1.503 -1.112 1.00 6.87 ? 254 GLY A O 1 ATOM 1945 N N . GLU A 1 235 ? 22.367 -2.421 -0.879 1.00 7.58 ? 255 GLU A N 1 ATOM 1946 C CA . GLU A 1 235 ? 21.885 -3.779 -1.038 1.00 7.10 ? 255 GLU A CA 1 ATOM 1947 C C . GLU A 1 235 ? 20.849 -4.149 0.023 1.00 6.13 ? 255 GLU A C 1 ATOM 1948 O O . GLU A 1 235 ? 19.981 -4.973 -0.246 1.00 6.63 ? 255 GLU A O 1 ATOM 1949 C CB . GLU A 1 235 ? 23.061 -4.766 -1.012 1.00 8.05 ? 255 GLU A CB 1 ATOM 1950 C CG . GLU A 1 235 ? 22.692 -6.243 -0.962 1.00 8.31 ? 255 GLU A CG 1 ATOM 1951 C CD . GLU A 1 235 ? 21.828 -6.723 -2.122 1.00 9.24 ? 255 GLU A CD 1 ATOM 1952 O OE1 . GLU A 1 235 ? 21.289 -7.868 -1.967 1.00 13.77 ? 255 GLU A OE1 1 ATOM 1953 O OE2 . GLU A 1 235 ? 21.652 -6.018 -3.133 1.00 12.92 ? 255 GLU A OE2 1 ATOM 1954 N N . TYR A 1 236 ? 20.952 -3.579 1.212 1.00 6.00 ? 256 TYR A N 1 ATOM 1955 C CA . TYR A 1 236 ? 20.003 -3.898 2.286 1.00 5.68 ? 256 TYR A CA 1 ATOM 1956 C C . TYR A 1 236 ? 18.579 -3.520 1.833 1.00 5.29 ? 256 TYR A C 1 ATOM 1957 O O . TYR A 1 236 ? 17.650 -4.332 1.936 1.00 5.77 ? 256 TYR A O 1 ATOM 1958 C CB . TYR A 1 236 ? 20.398 -3.201 3.574 1.00 5.83 ? 256 TYR A CB 1 ATOM 1959 C CG . TYR A 1 236 ? 19.598 -3.609 4.760 1.00 5.77 ? 256 TYR A CG 1 ATOM 1960 C CD1 . TYR A 1 236 ? 18.374 -3.017 5.044 1.00 5.89 ? 256 TYR A CD1 1 ATOM 1961 C CD2 . TYR A 1 236 ? 20.020 -4.650 5.580 1.00 5.88 ? 256 TYR A CD2 1 ATOM 1962 C CE1 . TYR A 1 236 ? 17.628 -3.426 6.128 1.00 6.09 ? 256 TYR A CE1 1 ATOM 1963 C CE2 . TYR A 1 236 ? 19.298 -5.045 6.687 1.00 6.06 ? 256 TYR A CE2 1 ATOM 1964 C CZ . TYR A 1 236 ? 18.048 -4.447 6.938 1.00 5.67 ? 256 TYR A CZ 1 ATOM 1965 O OH . TYR A 1 236 ? 17.315 -4.852 8.009 1.00 6.39 ? 256 TYR A OH 1 ATOM 1966 N N . TYR A 1 237 ? 18.429 -2.305 1.323 1.00 5.49 ? 257 TYR A N 1 ATOM 1967 C CA . TYR A 1 237 ? 17.133 -1.897 0.718 1.00 5.43 ? 257 TYR A CA 1 ATOM 1968 C C . TYR A 1 237 ? 16.747 -2.830 -0.402 1.00 5.07 ? 257 TYR A C 1 ATOM 1969 O O . TYR A 1 237 ? 15.593 -3.276 -0.487 1.00 5.14 ? 257 TYR A O 1 ATOM 1970 C CB . TYR A 1 237 ? 17.227 -0.442 0.220 1.00 5.82 ? 257 TYR A CB 1 ATOM 1971 C CG . TYR A 1 237 ? 16.068 -0.069 -0.623 1.00 5.24 ? 257 TYR A CG 1 ATOM 1972 C CD1 . TYR A 1 237 ? 14.823 0.303 -0.032 1.00 5.46 ? 257 TYR A CD1 1 ATOM 1973 C CD2 . TYR A 1 237 ? 16.123 -0.131 -2.007 1.00 6.08 ? 257 TYR A CD2 1 ATOM 1974 C CE1 . TYR A 1 237 ? 13.730 0.578 -0.805 1.00 5.76 ? 257 TYR A CE1 1 ATOM 1975 C CE2 . TYR A 1 237 ? 14.998 0.130 -2.777 1.00 6.50 ? 257 TYR A CE2 1 ATOM 1976 C CZ . TYR A 1 237 ? 13.807 0.506 -2.155 1.00 5.78 ? 257 TYR A CZ 1 ATOM 1977 O OH . TYR A 1 237 ? 12.664 0.781 -2.872 1.00 7.06 ? 257 TYR A OH 1 ATOM 1978 N N . ASP A 1 238 ? 17.677 -3.126 -1.305 1.00 5.61 ? 258 ASP A N 1 ATOM 1979 C CA . ASP A 1 238 ? 17.320 -3.909 -2.472 1.00 5.77 ? 258 ASP A CA 1 ATOM 1980 C C . ASP A 1 238 ? 16.717 -5.259 -2.070 1.00 5.71 ? 258 ASP A C 1 ATOM 1981 O O . ASP A 1 238 ? 15.719 -5.689 -2.670 1.00 6.44 ? 258 ASP A O 1 ATOM 1982 C CB . ASP A 1 238 ? 18.549 -4.184 -3.353 1.00 6.53 ? 258 ASP A CB 1 ATOM 1983 C CG . ASP A 1 238 ? 19.137 -2.963 -3.987 1.00 7.87 ? 258 ASP A CG 1 ATOM 1984 O OD1 . ASP A 1 238 ? 18.515 -1.900 -4.025 1.00 8.61 ? 258 ASP A OD1 1 ATOM 1985 O OD2 . ASP A 1 238 ? 20.319 -3.096 -4.483 1.00 10.92 ? 258 ASP A OD2 1 ATOM 1986 N N . LYS A 1 239 ? 17.298 -5.940 -1.091 1.00 6.05 ? 259 LYS A N 1 ATOM 1987 C CA A LYS A 1 239 ? 16.770 -7.238 -0.725 0.60 5.99 ? 259 LYS A CA 1 ATOM 1988 C CA B LYS A 1 239 ? 16.819 -7.255 -0.673 0.40 6.47 ? 259 LYS A CA 1 ATOM 1989 C C . LYS A 1 239 ? 15.557 -7.132 0.192 1.00 5.86 ? 259 LYS A C 1 ATOM 1990 O O . LYS A 1 239 ? 14.725 -8.062 0.254 1.00 6.70 ? 259 LYS A O 1 ATOM 1991 C CB A LYS A 1 239 ? 17.815 -8.201 -0.195 0.60 6.25 ? 259 LYS A CB 1 ATOM 1992 C CB B LYS A 1 239 ? 17.920 -8.099 0.011 0.40 7.65 ? 259 LYS A CB 1 ATOM 1993 C CG A LYS A 1 239 ? 18.553 -7.776 1.073 0.60 7.57 ? 259 LYS A CG 1 ATOM 1994 C CG B LYS A 1 239 ? 18.122 -7.891 1.515 0.40 8.26 ? 259 LYS A CG 1 ATOM 1995 C CD A LYS A 1 239 ? 17.682 -7.727 2.317 0.60 8.22 ? 259 LYS A CD 1 ATOM 1996 C CD B LYS A 1 239 ? 19.103 -8.865 2.142 0.40 8.48 ? 259 LYS A CD 1 ATOM 1997 C CE A LYS A 1 239 ? 18.468 -7.649 3.579 0.60 7.64 ? 259 LYS A CE 1 ATOM 1998 C CE B LYS A 1 239 ? 18.985 -8.845 3.649 0.40 9.22 ? 259 LYS A CE 1 ATOM 1999 N NZ A LYS A 1 239 ? 18.919 -8.995 3.985 0.60 7.99 ? 259 LYS A NZ 1 ATOM 2000 N NZ B LYS A 1 239 ? 19.816 -9.919 4.261 0.40 8.86 ? 259 LYS A NZ 1 ATOM 2001 N N . SER A 1 240 ? 15.403 -6.012 0.878 1.00 5.52 ? 260 SER A N 1 ATOM 2002 C CA . SER A 1 240 ? 14.275 -5.830 1.789 1.00 5.75 ? 260 SER A CA 1 ATOM 2003 C C . SER A 1 240 ? 12.990 -5.481 1.046 1.00 5.24 ? 260 SER A C 1 ATOM 2004 O O . SER A 1 240 ? 11.907 -5.889 1.485 1.00 5.47 ? 260 SER A O 1 ATOM 2005 C CB . SER A 1 240 ? 14.566 -4.747 2.820 1.00 6.29 ? 260 SER A CB 1 ATOM 2006 O OG . SER A 1 240 ? 15.615 -5.123 3.711 1.00 7.13 ? 260 SER A OG 1 ATOM 2007 N N . GLN A 1 241 ? 13.097 -4.735 -0.042 1.00 5.42 ? 261 GLN A N 1 ATOM 2008 C CA . GLN A 1 241 ? 11.913 -4.243 -0.758 1.00 5.39 ? 261 GLN A CA 1 ATOM 2009 C C . GLN A 1 241 ? 10.866 -5.311 -1.052 1.00 5.03 ? 261 GLN A C 1 ATOM 2010 O O . GLN A 1 241 ? 9.692 -5.121 -0.708 1.00 5.42 ? 261 GLN A O 1 ATOM 2011 C CB . GLN A 1 241 ? 12.349 -3.503 -2.009 1.00 5.65 ? 261 GLN A CB 1 ATOM 2012 C CG . GLN A 1 241 ? 11.163 -2.956 -2.780 1.00 6.27 ? 261 GLN A CG 1 ATOM 2013 C CD . GLN A 1 241 ? 11.487 -2.334 -4.105 1.00 6.64 ? 261 GLN A CD 1 ATOM 2014 O OE1 . GLN A 1 241 ? 12.649 -2.431 -4.576 1.00 7.53 ? 261 GLN A OE1 1 ATOM 2015 N NE2 . GLN A 1 241 ? 10.491 -1.688 -4.708 1.00 7.55 ? 261 GLN A NE2 1 ATOM 2016 N N . PRO A 1 242 ? 11.212 -6.435 -1.703 1.00 5.66 ? 262 PRO A N 1 ATOM 2017 C CA . PRO A 1 242 ? 10.133 -7.403 -2.005 1.00 5.75 ? 262 PRO A CA 1 ATOM 2018 C C . PRO A 1 242 ? 9.507 -7.958 -0.742 1.00 5.52 ? 262 PRO A C 1 ATOM 2019 O O . PRO A 1 242 ? 8.308 -8.328 -0.734 1.00 6.31 ? 262 PRO A O 1 ATOM 2020 C CB . PRO A 1 242 ? 10.840 -8.489 -2.835 1.00 6.73 ? 262 PRO A CB 1 ATOM 2021 C CG . PRO A 1 242 ? 12.270 -8.336 -2.493 1.00 7.83 ? 262 PRO A CG 1 ATOM 2022 C CD . PRO A 1 242 ? 12.485 -6.852 -2.296 1.00 6.44 ? 262 PRO A CD 1 ATOM 2023 N N . VAL A 1 243 ? 10.280 -8.064 0.334 1.00 5.38 ? 263 VAL A N 1 ATOM 2024 C CA . VAL A 1 243 ? 9.777 -8.593 1.588 1.00 5.48 ? 263 VAL A CA 1 ATOM 2025 C C . VAL A 1 243 ? 8.754 -7.659 2.245 1.00 5.18 ? 263 VAL A C 1 ATOM 2026 O O . VAL A 1 243 ? 7.662 -8.083 2.600 1.00 5.49 ? 263 VAL A O 1 ATOM 2027 C CB . VAL A 1 243 ? 10.941 -8.934 2.522 1.00 5.91 ? 263 VAL A CB 1 ATOM 2028 C CG1 . VAL A 1 243 ? 10.465 -9.303 3.912 1.00 6.54 ? 263 VAL A CG1 1 ATOM 2029 C CG2 . VAL A 1 243 ? 11.776 -10.058 1.928 1.00 7.31 ? 263 VAL A CG2 1 ATOM 2030 N N . PHE A 1 244 ? 9.099 -6.376 2.437 1.00 5.08 ? 264 PHE A N 1 ATOM 2031 C CA . PHE A 1 244 ? 8.117 -5.486 3.025 1.00 5.02 ? 264 PHE A CA 1 ATOM 2032 C C . PHE A 1 244 ? 6.938 -5.236 2.099 1.00 4.80 ? 264 PHE A C 1 ATOM 2033 O O . PHE A 1 244 ? 5.816 -5.041 2.605 1.00 5.31 ? 264 PHE A O 1 ATOM 2034 C CB . PHE A 1 244 ? 8.673 -4.196 3.637 1.00 5.30 ? 264 PHE A CB 1 ATOM 2035 C CG . PHE A 1 244 ? 9.379 -3.241 2.693 1.00 5.02 ? 264 PHE A CG 1 ATOM 2036 C CD1 . PHE A 1 244 ? 8.703 -2.448 1.784 1.00 5.31 ? 264 PHE A CD1 1 ATOM 2037 C CD2 . PHE A 1 244 ? 10.764 -3.111 2.775 1.00 5.27 ? 264 PHE A CD2 1 ATOM 2038 C CE1 . PHE A 1 244 ? 9.348 -1.557 0.969 1.00 5.86 ? 264 PHE A CE1 1 ATOM 2039 C CE2 . PHE A 1 244 ? 11.406 -2.204 1.986 1.00 6.04 ? 264 PHE A CE2 1 ATOM 2040 C CZ . PHE A 1 244 ? 10.713 -1.422 1.082 1.00 6.06 ? 264 PHE A CZ 1 ATOM 2041 N N . GLU A 1 245 ? 7.126 -5.270 0.776 1.00 4.85 ? 265 GLU A N 1 ATOM 2042 C CA . GLU A 1 245 ? 5.958 -5.100 -0.114 1.00 4.85 ? 265 GLU A CA 1 ATOM 2043 C C . GLU A 1 245 ? 4.977 -6.259 0.066 1.00 4.60 ? 265 GLU A C 1 ATOM 2044 O O . GLU A 1 245 ? 3.758 -6.023 0.132 1.00 5.06 ? 265 GLU A O 1 ATOM 2045 C CB . GLU A 1 245 ? 6.426 -4.896 -1.558 1.00 4.75 ? 265 GLU A CB 1 ATOM 2046 C CG . GLU A 1 245 ? 7.022 -3.534 -1.727 1.00 5.34 ? 265 GLU A CG 1 ATOM 2047 C CD . GLU A 1 245 ? 7.501 -3.175 -3.118 1.00 5.38 ? 265 GLU A CD 1 ATOM 2048 O OE1 . GLU A 1 245 ? 7.794 -1.965 -3.297 1.00 6.19 ? 265 GLU A OE1 1 ATOM 2049 O OE2 . GLU A 1 245 ? 7.585 -4.058 -4.010 1.00 6.73 ? 265 GLU A OE2 1 ATOM 2050 N N . GLU A 1 246 ? 5.476 -7.487 0.134 1.00 4.46 ? 266 GLU A N 1 ATOM 2051 C CA A GLU A 1 246 ? 4.553 -8.598 0.309 0.70 4.46 ? 266 GLU A CA 1 ATOM 2052 C CA B GLU A 1 246 ? 4.602 -8.642 0.323 0.30 4.68 ? 266 GLU A CA 1 ATOM 2053 C C . GLU A 1 246 ? 3.911 -8.569 1.693 1.00 4.51 ? 266 GLU A C 1 ATOM 2054 O O . GLU A 1 246 ? 2.714 -8.913 1.818 1.00 4.88 ? 266 GLU A O 1 ATOM 2055 C CB A GLU A 1 246 ? 5.217 -9.941 0.029 0.70 5.48 ? 266 GLU A CB 1 ATOM 2056 C CB B GLU A 1 246 ? 5.395 -9.953 0.150 0.30 5.72 ? 266 GLU A CB 1 ATOM 2057 C CG A GLU A 1 246 ? 4.248 -11.099 0.116 0.70 6.74 ? 266 GLU A CG 1 ATOM 2058 C CG B GLU A 1 246 ? 4.583 -11.228 0.322 0.30 6.82 ? 266 GLU A CG 1 ATOM 2059 C CD A GLU A 1 246 ? 4.844 -12.408 -0.289 0.70 7.27 ? 266 GLU A CD 1 ATOM 2060 C CD B GLU A 1 246 ? 5.346 -12.503 0.003 0.30 8.38 ? 266 GLU A CD 1 ATOM 2061 O OE1 A GLU A 1 246 ? 4.873 -13.351 0.521 0.70 10.76 ? 266 GLU A OE1 1 ATOM 2062 O OE1 B GLU A 1 246 ? 6.224 -12.489 -0.867 0.30 10.82 ? 266 GLU A OE1 1 ATOM 2063 O OE2 A GLU A 1 246 ? 5.303 -12.493 -1.432 0.70 9.19 ? 266 GLU A OE2 1 ATOM 2064 O OE2 B GLU A 1 246 ? 5.061 -13.556 0.606 0.30 10.29 ? 266 GLU A OE2 1 ATOM 2065 N N . LEU A 1 247 ? 4.640 -8.145 2.727 1.00 4.45 ? 267 LEU A N 1 ATOM 2066 C CA . LEU A 1 247 ? 4.062 -8.042 4.054 1.00 4.30 ? 267 LEU A CA 1 ATOM 2067 C C . LEU A 1 247 ? 2.992 -6.937 4.138 1.00 4.33 ? 267 LEU A C 1 ATOM 2068 O O . LEU A 1 247 ? 1.981 -7.124 4.859 1.00 4.49 ? 267 LEU A O 1 ATOM 2069 C CB . LEU A 1 247 ? 5.158 -7.846 5.090 1.00 4.74 ? 267 LEU A CB 1 ATOM 2070 C CG . LEU A 1 247 ? 5.936 -9.137 5.381 1.00 5.40 ? 267 LEU A CG 1 ATOM 2071 C CD1 . LEU A 1 247 ? 7.214 -8.793 6.124 1.00 6.12 ? 267 LEU A CD1 1 ATOM 2072 C CD2 . LEU A 1 247 ? 5.137 -10.109 6.206 1.00 6.09 ? 267 LEU A CD2 1 ATOM 2073 N N . ILE A 1 248 ? 3.200 -5.797 3.492 1.00 4.09 ? 268 ILE A N 1 ATOM 2074 C CA . ILE A 1 248 ? 2.173 -4.751 3.452 1.00 4.24 ? 268 ILE A CA 1 ATOM 2075 C C . ILE A 1 248 ? 0.917 -5.279 2.730 1.00 3.96 ? 268 ILE A C 1 ATOM 2076 O O . ILE A 1 248 ? -0.225 -5.039 3.181 1.00 4.36 ? 268 ILE A O 1 ATOM 2077 C CB . ILE A 1 248 ? 2.742 -3.467 2.817 1.00 4.89 ? 268 ILE A CB 1 ATOM 2078 C CG1 . ILE A 1 248 ? 3.759 -2.811 3.769 1.00 5.25 ? 268 ILE A CG1 1 ATOM 2079 C CG2 . ILE A 1 248 ? 1.625 -2.513 2.398 1.00 5.00 ? 268 ILE A CG2 1 ATOM 2080 C CD1 . ILE A 1 248 ? 4.596 -1.710 3.139 1.00 6.07 ? 268 ILE A CD1 1 ATOM 2081 N N . ALA A 1 249 ? 1.097 -5.977 1.619 1.00 4.25 ? 269 ALA A N 1 ATOM 2082 C CA . ALA A 1 249 ? 0.004 -6.570 0.895 1.00 4.51 ? 269 ALA A CA 1 ATOM 2083 C C . ALA A 1 249 ? -0.761 -7.570 1.779 1.00 4.48 ? 269 ALA A C 1 ATOM 2084 O O . ALA A 1 249 ? -2.008 -7.551 1.827 1.00 5.24 ? 269 ALA A O 1 ATOM 2085 C CB . ALA A 1 249 ? 0.518 -7.217 -0.370 1.00 4.73 ? 269 ALA A CB 1 ATOM 2086 N N . LYS A 1 250 ? -0.025 -8.462 2.448 1.00 4.49 ? 270 LYS A N 1 ATOM 2087 C CA . LYS A 1 250 ? -0.620 -9.402 3.375 1.00 4.81 ? 270 LYS A CA 1 ATOM 2088 C C . LYS A 1 250 ? -1.417 -8.695 4.452 1.00 4.29 ? 270 LYS A C 1 ATOM 2089 O O . LYS A 1 250 ? -2.530 -9.115 4.812 1.00 4.80 ? 270 LYS A O 1 ATOM 2090 C CB . LYS A 1 250 ? 0.440 -10.255 4.094 1.00 5.30 ? 270 LYS A CB 1 ATOM 2091 C CG . LYS A 1 250 ? 0.997 -11.388 3.283 1.00 5.88 ? 270 LYS A CG 1 ATOM 2092 C CD . LYS A 1 250 ? 2.153 -12.064 4.013 1.00 6.52 ? 270 LYS A CD 1 ATOM 2093 C CE . LYS A 1 250 ? 2.421 -13.445 3.447 1.00 7.75 ? 270 LYS A CE 1 ATOM 2094 N NZ . LYS A 1 250 ? 3.494 -14.091 4.237 1.00 8.80 ? 270 LYS A NZ 1 ATOM 2095 N N . ALA A 1 251 ? -0.867 -7.628 5.008 1.00 4.26 ? 271 ALA A N 1 ATOM 2096 C CA . ALA A 1 251 ? -1.537 -6.916 6.078 1.00 4.41 ? 271 ALA A CA 1 ATOM 2097 C C . ALA A 1 251 ? -2.893 -6.375 5.599 1.00 4.01 ? 271 ALA A C 1 ATOM 2098 O O . ALA A 1 251 ? -3.903 -6.487 6.308 1.00 4.95 ? 271 ALA A O 1 ATOM 2099 C CB . ALA A 1 251 ? -0.696 -5.777 6.596 1.00 4.67 ? 271 ALA A CB 1 ATOM 2100 N N . GLY A 1 252 ? -2.900 -5.757 4.433 1.00 4.26 ? 272 GLY A N 1 ATOM 2101 C CA . GLY A 1 252 ? -4.145 -5.194 3.926 1.00 4.55 ? 272 GLY A CA 1 ATOM 2102 C C . GLY A 1 252 ? -5.165 -6.280 3.613 1.00 4.15 ? 272 GLY A C 1 ATOM 2103 O O . GLY A 1 252 ? -6.376 -6.108 3.869 1.00 4.63 ? 272 GLY A O 1 ATOM 2104 N N . TYR A 1 253 ? -4.715 -7.379 3.029 1.00 4.44 ? 273 TYR A N 1 ATOM 2105 C CA . TYR A 1 253 ? -5.615 -8.470 2.627 1.00 4.36 ? 273 TYR A CA 1 ATOM 2106 C C . TYR A 1 253 ? -6.189 -9.181 3.846 1.00 4.18 ? 273 TYR A C 1 ATOM 2107 O O . TYR A 1 253 ? -7.386 -9.512 3.884 1.00 5.02 ? 273 TYR A O 1 ATOM 2108 C CB . TYR A 1 253 ? -4.881 -9.427 1.697 1.00 5.10 ? 273 TYR A CB 1 ATOM 2109 C CG . TYR A 1 253 ? -5.779 -10.343 0.920 1.00 4.97 ? 273 TYR A CG 1 ATOM 2110 C CD1 . TYR A 1 253 ? -6.553 -9.870 -0.114 1.00 5.63 ? 273 TYR A CD1 1 ATOM 2111 C CD2 . TYR A 1 253 ? -5.849 -11.699 1.195 1.00 6.38 ? 273 TYR A CD2 1 ATOM 2112 C CE1 . TYR A 1 253 ? -7.382 -10.694 -0.853 1.00 6.78 ? 273 TYR A CE1 1 ATOM 2113 C CE2 . TYR A 1 253 ? -6.695 -12.538 0.465 1.00 7.81 ? 273 TYR A CE2 1 ATOM 2114 C CZ . TYR A 1 253 ? -7.445 -12.025 -0.549 1.00 7.50 ? 273 TYR A CZ 1 ATOM 2115 O OH . TYR A 1 253 ? -8.249 -12.868 -1.279 1.00 11.02 ? 273 TYR A OH 1 ATOM 2116 N N . ARG A 1 254 ? -5.341 -9.443 4.844 1.00 4.22 ? 274 ARG A N 1 ATOM 2117 C CA . ARG A 1 254 ? -5.761 -10.046 6.077 1.00 4.24 ? 274 ARG A CA 1 ATOM 2118 C C . ARG A 1 254 ? -6.673 -9.127 6.876 1.00 4.39 ? 274 ARG A C 1 ATOM 2119 O O . ARG A 1 254 ? -7.683 -9.577 7.463 1.00 5.08 ? 274 ARG A O 1 ATOM 2120 C CB . ARG A 1 254 ? -4.560 -10.495 6.924 1.00 4.47 ? 274 ARG A CB 1 ATOM 2121 C CG . ARG A 1 254 ? -3.873 -11.724 6.349 1.00 4.68 ? 274 ARG A CG 1 ATOM 2122 C CD . ARG A 1 254 ? -2.505 -11.939 6.946 1.00 4.60 ? 274 ARG A CD 1 ATOM 2123 N NE . ARG A 1 254 ? -1.930 -13.223 6.562 1.00 4.74 ? 274 ARG A NE 1 ATOM 2124 C CZ . ARG A 1 254 ? -0.658 -13.587 6.796 1.00 4.73 ? 274 ARG A CZ 1 ATOM 2125 N NH1 . ARG A 1 254 ? 0.212 -12.742 7.299 1.00 5.16 ? 274 ARG A NH1 1 ATOM 2126 N NH2 . ARG A 1 254 ? -0.258 -14.797 6.466 1.00 5.42 ? 274 ARG A NH2 1 ATOM 2127 N N . LEU A 1 255 ? -6.365 -7.834 6.910 1.00 4.31 ? 275 LEU A N 1 ATOM 2128 C CA . LEU A 1 255 ? -7.255 -6.862 7.550 1.00 4.38 ? 275 LEU A CA 1 ATOM 2129 C C . LEU A 1 255 ? -8.639 -6.923 6.895 1.00 4.30 ? 275 LEU A C 1 ATOM 2130 O O . LEU A 1 255 ? -9.646 -6.966 7.604 1.00 4.90 ? 275 LEU A O 1 ATOM 2131 C CB . LEU A 1 255 ? -6.663 -5.444 7.465 1.00 4.55 ? 275 LEU A CB 1 ATOM 2132 C CG . LEU A 1 255 ? -7.587 -4.304 7.939 1.00 4.66 ? 275 LEU A CG 1 ATOM 2133 C CD1 . LEU A 1 255 ? -8.036 -4.486 9.375 1.00 4.69 ? 275 LEU A CD1 1 ATOM 2134 C CD2 . LEU A 1 255 ? -6.873 -2.976 7.743 1.00 4.97 ? 275 LEU A CD2 1 ATOM 2135 N N . ALA A 1 256 ? -8.714 -6.935 5.578 1.00 4.57 ? 276 ALA A N 1 ATOM 2136 C CA . ALA A 1 256 ? -10.020 -6.994 4.898 1.00 4.62 ? 276 ALA A CA 1 ATOM 2137 C C . ALA A 1 256 ? -10.770 -8.258 5.315 1.00 4.58 ? 276 ALA A C 1 ATOM 2138 O O . ALA A 1 256 ? -11.981 -8.209 5.578 1.00 4.95 ? 276 ALA A O 1 ATOM 2139 C CB . ALA A 1 256 ? -9.841 -6.935 3.407 1.00 4.92 ? 276 ALA A CB 1 ATOM 2140 N N . ALA A 1 257 ? -10.095 -9.401 5.315 1.00 4.79 ? 277 ALA A N 1 ATOM 2141 C CA . ALA A 1 257 ? -10.749 -10.654 5.650 1.00 5.09 ? 277 ALA A CA 1 ATOM 2142 C C . ALA A 1 257 ? -11.264 -10.653 7.075 1.00 4.70 ? 277 ALA A C 1 ATOM 2143 O O . ALA A 1 257 ? -12.347 -11.190 7.378 1.00 5.44 ? 277 ALA A O 1 ATOM 2144 C CB . ALA A 1 257 ? -9.778 -11.823 5.442 1.00 5.67 ? 277 ALA A CB 1 ATOM 2145 N N . TRP A 1 258 ? -10.508 -10.054 7.994 1.00 4.72 ? 278 TRP A N 1 ATOM 2146 C CA . TRP A 1 258 ? -10.882 -9.989 9.395 1.00 4.56 ? 278 TRP A CA 1 ATOM 2147 C C . TRP A 1 258 ? -12.083 -9.048 9.580 1.00 4.88 ? 278 TRP A C 1 ATOM 2148 O O . TRP A 1 258 ? -13.057 -9.384 10.299 1.00 5.30 ? 278 TRP A O 1 ATOM 2149 C CB . TRP A 1 258 ? -9.686 -9.531 10.229 1.00 4.60 ? 278 TRP A CB 1 ATOM 2150 C CG . TRP A 1 258 ? -9.823 -9.753 11.683 1.00 4.48 ? 278 TRP A CG 1 ATOM 2151 C CD1 . TRP A 1 258 ? -9.801 -8.806 12.674 1.00 4.58 ? 278 TRP A CD1 1 ATOM 2152 C CD2 . TRP A 1 258 ? -9.908 -11.011 12.370 1.00 4.65 ? 278 TRP A CD2 1 ATOM 2153 N NE1 . TRP A 1 258 ? -9.831 -9.388 13.910 1.00 5.06 ? 278 TRP A NE1 1 ATOM 2154 C CE2 . TRP A 1 258 ? -9.911 -10.743 13.756 1.00 4.79 ? 278 TRP A CE2 1 ATOM 2155 C CE3 . TRP A 1 258 ? -9.984 -12.346 11.955 1.00 5.11 ? 278 TRP A CE3 1 ATOM 2156 C CZ2 . TRP A 1 258 ? -9.946 -11.761 14.713 1.00 5.29 ? 278 TRP A CZ2 1 ATOM 2157 C CZ3 . TRP A 1 258 ? -10.035 -13.346 12.893 1.00 5.68 ? 278 TRP A CZ3 1 ATOM 2158 C CH2 . TRP A 1 258 ? -10.040 -13.047 14.268 1.00 6.05 ? 278 TRP A CH2 1 ATOM 2159 N N . LEU A 1 259 ? -12.028 -7.878 8.928 1.00 4.89 ? 279 LEU A N 1 ATOM 2160 C CA . LEU A 1 259 ? -13.178 -6.970 8.958 1.00 4.94 ? 279 LEU A CA 1 ATOM 2161 C C . LEU A 1 259 ? -14.438 -7.638 8.397 1.00 5.15 ? 279 LEU A C 1 ATOM 2162 O O . LEU A 1 259 ? -15.525 -7.441 8.942 1.00 5.47 ? 279 LEU A O 1 ATOM 2163 C CB . LEU A 1 259 ? -12.878 -5.669 8.234 1.00 5.19 ? 279 LEU A CB 1 ATOM 2164 C CG . LEU A 1 259 ? -11.786 -4.798 8.868 1.00 5.18 ? 279 LEU A CG 1 ATOM 2165 C CD1 . LEU A 1 259 ? -11.502 -3.608 7.992 1.00 5.71 ? 279 LEU A CD1 1 ATOM 2166 C CD2 . LEU A 1 259 ? -12.116 -4.338 10.270 1.00 6.11 ? 279 LEU A CD2 1 ATOM 2167 N N . ASP A 1 260 ? -14.294 -8.393 7.307 1.00 5.26 ? 280 ASP A N 1 ATOM 2168 C CA . ASP A 1 260 ? -15.464 -9.112 6.780 1.00 5.39 ? 280 ASP A CA 1 ATOM 2169 C C . ASP A 1 260 ? -16.072 -10.020 7.831 1.00 5.61 ? 280 ASP A C 1 ATOM 2170 O O . ASP A 1 260 ? -17.308 -10.091 7.950 1.00 6.46 ? 280 ASP A O 1 ATOM 2171 C CB . ASP A 1 260 ? -15.070 -9.954 5.560 1.00 6.19 ? 280 ASP A CB 1 ATOM 2172 C CG . ASP A 1 260 ? -14.937 -9.187 4.233 1.00 6.62 ? 280 ASP A CG 1 ATOM 2173 O OD1 . ASP A 1 260 ? -15.431 -8.050 4.070 1.00 7.22 ? 280 ASP A OD1 1 ATOM 2174 O OD2 . ASP A 1 260 ? -14.286 -9.787 3.314 1.00 8.77 ? 280 ASP A OD2 1 ATOM 2175 N N . LEU A 1 261 ? -15.261 -10.765 8.565 1.00 5.72 ? 281 LEU A N 1 ATOM 2176 C CA . LEU A 1 261 ? -15.774 -11.623 9.616 1.00 5.70 ? 281 LEU A CA 1 ATOM 2177 C C . LEU A 1 261 ? -16.445 -10.861 10.737 1.00 5.61 ? 281 LEU A C 1 ATOM 2178 O O . LEU A 1 261 ? -17.534 -11.254 11.232 1.00 7.08 ? 281 LEU A O 1 ATOM 2179 C CB . LEU A 1 261 ? -14.689 -12.558 10.138 1.00 6.34 ? 281 LEU A CB 1 ATOM 2180 C CG . LEU A 1 261 ? -14.275 -13.649 9.186 1.00 7.40 ? 281 LEU A CG 1 ATOM 2181 C CD1 . LEU A 1 261 ? -12.935 -14.213 9.540 1.00 8.81 ? 281 LEU A CD1 1 ATOM 2182 C CD2 . LEU A 1 261 ? -15.334 -14.730 9.146 1.00 9.31 ? 281 LEU A CD2 1 ATOM 2183 N N . ILE A 1 262 ? -15.852 -9.759 11.169 1.00 5.45 ? 282 ILE A N 1 ATOM 2184 C CA . ILE A 1 262 ? -16.460 -8.965 12.229 1.00 5.74 ? 282 ILE A CA 1 ATOM 2185 C C . ILE A 1 262 ? -17.834 -8.432 11.774 1.00 5.77 ? 282 ILE A C 1 ATOM 2186 O O . ILE A 1 262 ? -18.818 -8.479 12.519 1.00 6.73 ? 282 ILE A O 1 ATOM 2187 C CB . ILE A 1 262 ? -15.539 -7.803 12.640 1.00 5.93 ? 282 ILE A CB 1 ATOM 2188 C CG1 . ILE A 1 262 ? -14.235 -8.352 13.284 1.00 6.05 ? 282 ILE A CG1 1 ATOM 2189 C CG2 . ILE A 1 262 ? -16.233 -6.817 13.540 1.00 6.03 ? 282 ILE A CG2 1 ATOM 2190 C CD1 . ILE A 1 262 ? -13.156 -7.291 13.503 1.00 6.76 ? 282 ILE A CD1 1 ATOM 2191 N N . ALA A 1 263 ? -17.897 -7.924 10.546 1.00 5.94 ? 283 ALA A N 1 ATOM 2192 C CA . ALA A 1 263 ? -19.128 -7.322 10.023 1.00 6.52 ? 283 ALA A CA 1 ATOM 2193 C C . ALA A 1 263 ? -20.195 -8.354 9.749 1.00 7.02 ? 283 ALA A C 1 ATOM 2194 O O . ALA A 1 263 ? -21.376 -8.004 9.630 1.00 9.66 ? 283 ALA A O 1 ATOM 2195 C CB . ALA A 1 263 ? -18.820 -6.544 8.760 1.00 6.74 ? 283 ALA A CB 1 ATOM 2196 N N . SER A 1 264 ? -19.811 -9.620 9.635 1.00 7.77 ? 284 SER A N 1 ATOM 2197 C CA . SER A 1 264 ? -20.729 -10.733 9.368 1.00 8.55 ? 284 SER A CA 1 ATOM 2198 C C . SER A 1 264 ? -21.164 -11.444 10.664 1.00 8.08 ? 284 SER A C 1 ATOM 2199 O O . SER A 1 264 ? -21.815 -12.470 10.583 1.00 10.70 ? 284 SER A O 1 ATOM 2200 C CB . SER A 1 264 ? -19.999 -11.716 8.419 1.00 10.39 ? 284 SER A CB 1 ATOM 2201 O OG . SER A 1 264 ? -19.785 -11.120 7.166 1.00 13.75 ? 284 SER A OG 1 ATOM 2202 N N . GLN A 1 265 ? -20.882 -10.875 11.834 1.00 8.42 ? 285 GLN A N 1 ATOM 2203 C CA . GLN A 1 265 ? -21.248 -11.467 13.108 1.00 8.30 ? 285 GLN A CA 1 ATOM 2204 C C . GLN A 1 265 ? -22.716 -11.829 13.101 1.00 8.98 ? 285 GLN A C 1 ATOM 2205 O O . GLN A 1 265 ? -23.556 -11.070 12.600 1.00 10.56 ? 285 GLN A O 1 ATOM 2206 C CB . GLN A 1 265 ? -20.961 -10.501 14.267 1.00 9.42 ? 285 GLN A CB 1 ATOM 2207 C CG . GLN A 1 265 ? -21.661 -9.152 14.204 1.00 10.11 ? 285 GLN A CG 1 ATOM 2208 C CD . GLN A 1 265 ? -21.206 -8.190 15.271 1.00 9.64 ? 285 GLN A CD 1 ATOM 2209 O OE1 . GLN A 1 265 ? -21.868 -8.043 16.337 1.00 12.26 ? 285 GLN A OE1 1 ATOM 2210 N NE2 . GLN A 1 265 ? -20.094 -7.523 15.006 1.00 8.86 ? 285 GLN A NE2 1 ATOM 2211 N N . PRO A 1 266 ? -23.037 -13.021 13.621 1.00 11.29 ? 286 PRO A N 1 ATOM 2212 C CA . PRO A 1 266 ? -24.411 -13.514 13.521 1.00 12.58 ? 286 PRO A CA 1 ATOM 2213 C C . PRO A 1 266 ? -25.342 -12.726 14.387 1.00 14.65 ? 286 PRO A C 1 ATOM 2214 O O . PRO A 1 266 ? -24.976 -12.350 15.497 1.00 17.65 ? 286 PRO A O 1 ATOM 2215 C CB . PRO A 1 266 ? -24.319 -14.965 13.997 1.00 16.02 ? 286 PRO A CB 1 ATOM 2216 C CG . PRO A 1 266 ? -23.011 -15.126 14.673 1.00 16.51 ? 286 PRO A CG 1 ATOM 2217 C CD . PRO A 1 266 ? -22.130 -14.056 14.149 1.00 14.04 ? 286 PRO A CD 1 ATOM 2218 N N A SER A 1 267 ? -26.609 -12.752 13.908 0.40 14.19 ? 287 SER A N 1 ATOM 2219 N N B SER A 1 267 ? -26.432 -12.233 13.841 0.60 14.64 ? 287 SER A N 1 ATOM 2220 C CA A SER A 1 267 ? -27.866 -12.541 14.661 0.40 13.98 ? 287 SER A CA 1 ATOM 2221 C CA B SER A 1 267 ? -27.081 -11.073 14.458 0.60 13.48 ? 287 SER A CA 1 ATOM 2222 C C A SER A 1 267 ? -28.806 -13.774 14.689 0.40 15.28 ? 287 SER A C 1 ATOM 2223 C C B SER A 1 267 ? -28.514 -10.961 13.999 0.60 14.05 ? 287 SER A C 1 ATOM 2224 O O A SER A 1 267 ? -29.632 -13.906 15.603 0.40 16.29 ? 287 SER A O 1 ATOM 2225 O O B SER A 1 267 ? -29.044 -11.942 13.487 0.60 17.43 ? 287 SER A O 1 ATOM 2226 C CB A SER A 1 267 ? -28.674 -11.403 14.042 0.40 14.55 ? 287 SER A CB 1 ATOM 2227 C CB B SER A 1 267 ? -26.264 -9.786 14.159 0.60 14.30 ? 287 SER A CB 1 ATOM 2228 O OG A SER A 1 267 ? -28.013 -10.158 14.173 0.40 11.95 ? 287 SER A OG 1 ATOM 2229 O OG B SER A 1 267 ? -26.142 -9.528 12.768 0.60 12.52 ? 287 SER A OG 1 ATOM 2230 O OXT A SER A 1 267 ? -28.811 -14.630 13.783 0.40 12.94 ? 287 SER A OXT 1 ATOM 2231 O OXT B SER A 1 267 ? -29.132 -9.923 14.193 0.60 11.89 ? 287 SER A OXT 1 HETATM 2232 ZN ZN . ZN B 2 . ? 3.235 1.224 12.362 1.00 4.25 2 401 ZN A ZN 1 HETATM 2233 ZN ZN . ZN C 2 . ? 1.698 1.527 15.767 1.00 4.19 2 402 ZN A ZN 1 HETATM 2234 ZN ZN . ZN D 2 . ? 7.152 0.731 14.216 1.00 4.55 2 403 ZN A ZN 1 HETATM 2235 C C1 . NAG E 3 . ? -9.592 -3.804 26.331 1.00 7.95 ? 501 NAG A C1 1 HETATM 2236 C C2 . NAG E 3 . ? -8.554 -3.665 27.471 1.00 9.33 ? 501 NAG A C2 1 HETATM 2237 C C3 . NAG E 3 . ? -9.110 -2.837 28.583 1.00 9.74 ? 501 NAG A C3 1 HETATM 2238 C C4 . NAG E 3 . ? -9.619 -1.505 28.007 1.00 9.76 ? 501 NAG A C4 1 HETATM 2239 C C5 . NAG E 3 . ? -10.533 -1.713 26.798 1.00 8.59 ? 501 NAG A C5 1 HETATM 2240 C C6 . NAG E 3 . ? -10.898 -0.402 26.104 1.00 11.06 ? 501 NAG A C6 1 HETATM 2241 C C7 . NAG E 3 . ? -7.140 -5.673 27.628 1.00 12.93 ? 501 NAG A C7 1 HETATM 2242 C C8 . NAG E 3 . ? -6.958 -6.994 28.344 1.00 16.58 ? 501 NAG A C8 1 HETATM 2243 N N2 . NAG E 3 . ? -8.208 -4.976 28.002 1.00 11.47 ? 501 NAG A N2 1 HETATM 2244 O O3 . NAG E 3 . ? -8.122 -2.640 29.599 1.00 13.50 ? 501 NAG A O3 1 HETATM 2245 O O4 . NAG E 3 . ? -10.393 -0.800 28.999 1.00 11.71 ? 501 NAG A O4 1 HETATM 2246 O O5 . NAG E 3 . ? -9.898 -2.522 25.828 1.00 8.04 ? 501 NAG A O5 1 HETATM 2247 O O6 . NAG E 3 . ? -9.700 0.242 25.618 1.00 11.30 ? 501 NAG A O6 1 HETATM 2248 O O7 . NAG E 3 . ? -6.348 -5.283 26.770 1.00 13.54 ? 501 NAG A O7 1 HETATM 2249 C C1 . NAG F 3 . ? 26.239 -3.031 16.413 1.00 9.81 ? 502 NAG A C1 1 HETATM 2250 C C2 . NAG F 3 . ? 27.423 -3.686 17.161 1.00 11.20 ? 502 NAG A C2 1 HETATM 2251 C C3 . NAG F 3 . ? 27.021 -4.069 18.575 1.00 11.94 ? 502 NAG A C3 1 HETATM 2252 C C4 . NAG F 3 . ? 26.323 -2.929 19.289 1.00 11.96 ? 502 NAG A C4 1 HETATM 2253 C C5 . NAG F 3 . ? 25.202 -2.370 18.413 1.00 11.96 ? 502 NAG A C5 1 HETATM 2254 C C6 . NAG F 3 . ? 24.470 -1.172 19.003 1.00 14.90 ? 502 NAG A C6 1 HETATM 2255 C C7 . NAG F 3 . ? 28.939 -4.821 15.573 1.00 10.85 ? 502 NAG A C7 1 HETATM 2256 C C8 . NAG F 3 . ? 29.395 -6.173 15.089 1.00 11.70 ? 502 NAG A C8 1 HETATM 2257 N N2 . NAG F 3 . ? 27.971 -4.854 16.508 1.00 10.68 ? 502 NAG A N2 1 HETATM 2258 O O3 . NAG F 3 . ? 28.193 -4.447 19.314 1.00 14.07 ? 502 NAG A O3 1 HETATM 2259 O O4 . NAG F 3 . ? 25.781 -3.411 20.512 1.00 14.23 ? 502 NAG A O4 1 HETATM 2260 O O5 . NAG F 3 . ? 25.726 -1.949 17.185 1.00 11.05 ? 502 NAG A O5 1 HETATM 2261 O O6 . NAG F 3 . ? 23.301 -0.894 18.242 1.00 19.24 ? 502 NAG A O6 1 HETATM 2262 O O7 . NAG F 3 . ? 29.397 -3.778 15.121 1.00 11.37 ? 502 NAG A O7 1 HETATM 2263 N N1 . DCM G 4 . ? 8.255 -0.326 19.130 1.00 5.40 ? 601 DCM A N1 1 HETATM 2264 C C2 . DCM G 4 . ? 8.268 -1.701 18.818 1.00 4.75 ? 601 DCM A C2 1 HETATM 2265 N N3 . DCM G 4 . ? 8.816 -2.544 19.752 1.00 5.08 ? 601 DCM A N3 1 HETATM 2266 C C4 . DCM G 4 . ? 9.248 -2.106 20.951 1.00 5.27 ? 601 DCM A C4 1 HETATM 2267 C C5 . DCM G 4 . ? 9.238 -0.724 21.260 1.00 5.87 ? 601 DCM A C5 1 HETATM 2268 C C6 . DCM G 4 . ? 8.761 0.119 20.336 1.00 5.65 ? 601 DCM A C6 1 HETATM 2269 O O2 . DCM G 4 . ? 7.806 -2.142 17.754 1.00 5.68 ? 601 DCM A O2 1 HETATM 2270 N N4 . DCM G 4 . ? 9.709 -3.005 21.839 1.00 6.47 ? 601 DCM A N4 1 HETATM 2271 C "C1'" A DCM G 4 . ? 7.724 0.627 18.155 0.40 5.30 ? 601 DCM A "C1'" 1 HETATM 2272 C "C1'" B DCM G 4 . ? 7.615 0.615 18.165 0.30 5.82 ? 601 DCM A "C1'" 1 HETATM 2273 C "C1'" C DCM G 4 . ? 7.732 0.642 18.156 0.30 5.82 ? 601 DCM A "C1'" 1 HETATM 2274 C "C2'" A DCM G 4 . ? 6.560 1.447 18.688 0.40 6.24 ? 601 DCM A "C2'" 1 HETATM 2275 C "C2'" B DCM G 4 . ? 6.562 1.515 18.799 0.30 6.76 ? 601 DCM A "C2'" 1 HETATM 2276 C "C2'" C DCM G 4 . ? 6.590 1.490 18.700 0.30 6.80 ? 601 DCM A "C2'" 1 HETATM 2277 C "C3'" A DCM G 4 . ? 7.047 2.892 18.701 0.40 6.47 ? 601 DCM A "C3'" 1 HETATM 2278 C "C3'" B DCM G 4 . ? 7.181 2.906 18.789 0.30 6.89 ? 601 DCM A "C3'" 1 HETATM 2279 C "C3'" C DCM G 4 . ? 7.151 2.902 18.808 0.30 7.15 ? 601 DCM A "C3'" 1 HETATM 2280 C "C4'" A DCM G 4 . ? 8.298 2.883 17.838 0.40 6.42 ? 601 DCM A "C4'" 1 HETATM 2281 C "C4'" B DCM G 4 . ? 8.161 2.833 17.622 0.30 6.66 ? 601 DCM A "C4'" 1 HETATM 2282 C "C4'" C DCM G 4 . ? 8.345 2.893 17.866 0.30 7.10 ? 601 DCM A "C4'" 1 HETATM 2283 O "O4'" A DCM G 4 . ? 8.776 1.532 17.864 0.40 5.11 ? 601 DCM A "O4'" 1 HETATM 2284 O "O4'" B DCM G 4 . ? 8.629 1.469 17.639 0.30 6.87 ? 601 DCM A "O4'" 1 HETATM 2285 O "O4'" C DCM G 4 . ? 8.796 1.529 17.841 0.30 6.00 ? 601 DCM A "O4'" 1 HETATM 2286 O "O3'" A DCM G 4 . ? 6.125 3.769 18.071 0.40 9.20 ? 601 DCM A "O3'" 1 HETATM 2287 O "O3'" B DCM G 4 . ? 6.148 3.883 18.642 0.30 6.05 ? 601 DCM A "O3'" 1 HETATM 2288 O "O3'" C DCM G 4 . ? 6.213 3.892 18.391 0.30 8.60 ? 601 DCM A "O3'" 1 HETATM 2289 C "C5'" A DCM G 4 . ? 9.371 3.816 18.339 0.40 8.66 ? 601 DCM A "C5'" 1 HETATM 2290 C "C5'" B DCM G 4 . ? 9.337 3.774 17.701 0.30 7.65 ? 601 DCM A "C5'" 1 HETATM 2291 C "C5'" C DCM G 4 . ? 9.465 3.783 18.341 0.30 9.17 ? 601 DCM A "C5'" 1 HETATM 2292 O "O5'" A DCM G 4 . ? 9.697 3.456 19.697 0.40 10.40 ? 601 DCM A "O5'" 1 HETATM 2293 O "O5'" B DCM G 4 . ? 9.984 3.835 16.417 0.30 9.32 ? 601 DCM A "O5'" 1 HETATM 2294 O "O5'" C DCM G 4 . ? 9.752 3.402 19.701 0.30 10.28 ? 601 DCM A "O5'" 1 HETATM 2295 P P A DCM G 4 . ? 9.806 4.626 20.781 0.40 13.52 ? 601 DCM A P 1 HETATM 2296 P P B DCM G 4 . ? 10.952 5.017 15.978 0.30 9.10 ? 601 DCM A P 1 HETATM 2297 P P C DCM G 4 . ? 10.890 4.102 20.559 0.30 10.99 ? 601 DCM A P 1 HETATM 2298 O O1P A DCM G 4 . ? 10.664 5.683 20.218 0.40 13.60 ? 601 DCM A O1P 1 HETATM 2299 O O1P B DCM G 4 . ? 12.074 4.384 15.243 0.30 9.45 ? 601 DCM A O1P 1 HETATM 2300 O O1P C DCM G 4 . ? 11.513 5.083 19.601 0.30 14.49 ? 601 DCM A O1P 1 HETATM 2301 O O2P A DCM G 4 . ? 10.520 3.932 21.903 0.40 12.22 ? 601 DCM A O2P 1 HETATM 2302 O O2P B DCM G 4 . ? 11.426 5.683 17.243 0.30 10.84 ? 601 DCM A O2P 1 HETATM 2303 O O2P C DCM G 4 . ? 11.760 2.923 20.829 0.30 12.16 ? 601 DCM A O2P 1 HETATM 2304 O O3P A DCM G 4 . ? 8.498 5.125 21.239 0.40 15.17 ? 601 DCM A O3P 1 HETATM 2305 O O3P B DCM G 4 . ? 10.084 5.907 15.172 0.30 11.42 ? 601 DCM A O3P 1 HETATM 2306 O O3P C DCM G 4 . ? 10.276 4.854 21.727 0.30 13.11 ? 601 DCM A O3P 1 HETATM 2307 N N1 . DCM H 4 . ? 6.501 8.206 16.793 1.00 10.17 ? 602 DCM A N1 1 HETATM 2308 C C2 . DCM H 4 . ? 6.419 9.369 17.565 1.00 9.72 ? 602 DCM A C2 1 HETATM 2309 N N3 . DCM H 4 . ? 7.383 9.589 18.485 1.00 9.89 ? 602 DCM A N3 1 HETATM 2310 C C4 . DCM H 4 . ? 8.420 8.756 18.632 1.00 10.89 ? 602 DCM A C4 1 HETATM 2311 C C5 . DCM H 4 . ? 8.557 7.616 17.813 1.00 12.33 ? 602 DCM A C5 1 HETATM 2312 C C6 . DCM H 4 . ? 7.586 7.370 16.922 1.00 12.17 ? 602 DCM A C6 1 HETATM 2313 O O2 . DCM H 4 . ? 5.516 10.179 17.410 1.00 10.35 ? 602 DCM A O2 1 HETATM 2314 N N4 . DCM H 4 . ? 9.327 9.022 19.573 1.00 13.41 ? 602 DCM A N4 1 HETATM 2315 C "C1'" . DCM H 4 . ? 5.434 7.935 15.820 1.00 10.46 ? 602 DCM A "C1'" 1 HETATM 2316 C "C2'" . DCM H 4 . ? 5.844 8.239 14.394 1.00 11.48 ? 602 DCM A "C2'" 1 HETATM 2317 C "C3'" . DCM H 4 . ? 6.049 6.868 13.794 1.00 10.17 ? 602 DCM A "C3'" 1 HETATM 2318 C "C4'" . DCM H 4 . ? 5.102 5.984 14.580 1.00 8.10 ? 602 DCM A "C4'" 1 HETATM 2319 O "O4'" . DCM H 4 . ? 5.095 6.552 15.893 1.00 10.66 ? 602 DCM A "O4'" 1 HETATM 2320 O "O3'" . DCM H 4 . ? 5.804 6.830 12.396 1.00 12.35 ? 602 DCM A "O3'" 1 HETATM 2321 C "C5'" . DCM H 4 . ? 5.581 4.566 14.654 1.00 6.95 ? 602 DCM A "C5'" 1 HETATM 2322 O "O5'" . DCM H 4 . ? 4.649 3.767 15.392 1.00 5.87 ? 602 DCM A "O5'" 1 HETATM 2323 P P . DCM H 4 . ? 4.667 2.207 15.137 1.00 4.67 ? 602 DCM A P 1 HETATM 2324 O O1P . DCM H 4 . ? 4.441 1.898 13.721 1.00 5.71 ? 602 DCM A O1P 1 HETATM 2325 O O2P . DCM H 4 . ? 3.623 1.655 16.102 1.00 4.89 ? 602 DCM A O2P 1 HETATM 2326 O O3P . DCM H 4 . ? 6.076 1.756 15.493 1.00 5.19 ? 602 DCM A O3P 1 HETATM 2327 NA NA . NA I 5 . ? -1.999 -20.991 -3.438 1.00 10.28 ? 701 NA A NA 1 HETATM 2328 O O . HOH J 6 . ? 0.698 -4.046 -9.786 0.80 14.78 ? 1001 HOH A O 1 HETATM 2329 O O . HOH J 6 . ? 0.203 -6.690 -10.686 0.80 19.20 ? 1002 HOH A O 1 HETATM 2330 O O . HOH J 6 . ? -23.512 -2.531 20.059 0.70 9.08 ? 1003 HOH A O 1 HETATM 2331 O O . HOH J 6 . ? 11.618 3.915 14.947 0.70 13.94 ? 1004 HOH A O 1 HETATM 2332 O O . HOH J 6 . ? 1.335 -19.154 24.434 0.50 7.48 ? 1005 HOH A O 1 HETATM 2333 O O . HOH J 6 . ? 0.027 -17.213 29.382 0.50 18.38 ? 1006 HOH A O 1 HETATM 2334 O O . HOH J 6 . ? -24.824 -0.397 21.392 0.70 11.86 ? 1007 HOH A O 1 HETATM 2335 O O . HOH J 6 . ? 12.334 4.502 19.481 0.60 19.87 ? 1008 HOH A O 1 HETATM 2336 O O . HOH J 6 . ? 7.684 4.699 21.884 0.60 11.98 ? 1009 HOH A O 1 HETATM 2337 O O . HOH J 6 . ? 9.833 3.306 21.088 0.30 9.87 ? 1010 HOH A O 1 HETATM 2338 O O . HOH J 6 . ? -5.538 -6.383 -11.283 0.20 12.78 ? 1011 HOH A O 1 HETATM 2339 O O . HOH J 6 . ? -15.536 -0.752 28.378 0.50 23.73 ? 1012 HOH A O 1 HETATM 2340 O O . HOH J 6 . ? 15.240 9.234 8.407 0.50 17.40 ? 1013 HOH A O 1 HETATM 2341 O O . HOH J 6 . ? -11.814 -10.248 25.055 0.70 14.08 ? 1014 HOH A O 1 HETATM 2342 O O . HOH J 6 . ? -10.974 10.119 -0.066 0.50 25.28 ? 1015 HOH A O 1 HETATM 2343 O O . HOH J 6 . ? 21.410 -16.789 10.572 0.50 16.35 ? 1016 HOH A O 1 HETATM 2344 O O . HOH J 6 . ? 12.877 5.143 18.370 0.40 15.46 ? 1017 HOH A O 1 HETATM 2345 O O . HOH J 6 . ? -8.260 -15.427 -1.519 0.50 17.08 ? 1018 HOH A O 1 HETATM 2346 O O . HOH J 6 . ? 23.749 -15.559 11.091 0.50 9.18 ? 1019 HOH A O 1 HETATM 2347 O O . HOH J 6 . ? -14.520 -2.720 26.804 0.50 16.37 ? 1020 HOH A O 1 HETATM 2348 O O . HOH J 6 . ? -7.282 -19.156 14.590 0.80 26.19 ? 1021 HOH A O 1 HETATM 2349 O O . HOH J 6 . ? 12.802 6.567 15.342 0.50 17.78 ? 1022 HOH A O 1 HETATM 2350 O O . HOH J 6 . ? -0.502 -13.660 -11.129 0.50 14.83 ? 1023 HOH A O 1 HETATM 2351 O O . HOH J 6 . ? 27.317 3.394 11.869 1.00 9.89 ? 1024 HOH A O 1 HETATM 2352 O O . HOH J 6 . ? 11.703 6.532 22.654 0.60 18.95 ? 1025 HOH A O 1 HETATM 2353 O O . HOH J 6 . ? 14.047 -11.147 27.578 0.60 19.10 ? 1026 HOH A O 1 HETATM 2354 O O . HOH J 6 . ? 13.572 2.472 22.448 0.50 18.47 ? 1027 HOH A O 1 HETATM 2355 O O . HOH J 6 . ? 0.049 -10.959 34.274 1.00 30.57 ? 1028 HOH A O 1 HETATM 2356 O O . HOH J 6 . ? 0.879 14.243 -3.092 0.50 15.17 ? 1029 HOH A O 1 HETATM 2357 O O . HOH J 6 . ? 9.240 -6.022 26.198 1.00 18.22 ? 1030 HOH A O 1 HETATM 2358 O O . HOH J 6 . ? 10.806 1.901 23.364 1.00 21.40 ? 1031 HOH A O 1 HETATM 2359 O O . HOH J 6 . ? 19.684 10.759 -2.099 0.50 15.13 ? 1032 HOH A O 1 HETATM 2360 O O . HOH J 6 . ? -24.780 -7.624 1.749 1.00 17.94 ? 1033 HOH A O 1 HETATM 2361 O O . HOH J 6 . ? -23.258 -1.726 1.575 1.00 20.76 ? 1034 HOH A O 1 HETATM 2362 O O . HOH J 6 . ? -13.944 4.163 24.057 0.50 30.01 ? 1035 HOH A O 1 HETATM 2363 O O . HOH J 6 . ? -19.893 -0.795 -1.584 1.00 15.22 ? 1036 HOH A O 1 HETATM 2364 O O . HOH J 6 . ? 18.591 3.648 -2.468 1.00 8.97 ? 1037 HOH A O 1 HETATM 2365 O O . HOH J 6 . ? 7.218 -11.474 -2.974 1.00 16.27 ? 1038 HOH A O 1 HETATM 2366 O O . HOH J 6 . ? -12.290 0.978 22.745 1.00 24.42 ? 1039 HOH A O 1 HETATM 2367 O O . HOH J 6 . ? 4.487 -21.833 25.622 1.00 12.15 ? 1040 HOH A O 1 HETATM 2368 O O . HOH J 6 . ? -9.287 -15.764 -3.873 1.00 15.67 ? 1041 HOH A O 1 HETATM 2369 O O . HOH J 6 . ? -23.603 -11.921 17.614 1.00 36.31 ? 1042 HOH A O 1 HETATM 2370 O O . HOH J 6 . ? -9.236 -22.286 18.873 1.00 14.99 ? 1043 HOH A O 1 HETATM 2371 O O . HOH J 6 . ? 27.258 -2.418 22.354 1.00 36.73 ? 1044 HOH A O 1 HETATM 2372 O O . HOH J 6 . ? -6.359 -4.386 24.369 0.50 5.77 ? 1045 HOH A O 1 HETATM 2373 O O . HOH J 6 . ? -25.896 -9.226 13.061 0.40 12.72 ? 1046 HOH A O 1 HETATM 2374 O O . HOH J 6 . ? 0.802 10.118 3.319 1.00 10.20 ? 1047 HOH A O 1 HETATM 2375 O O . HOH J 6 . ? 7.542 -14.537 -0.046 0.50 9.79 ? 1048 HOH A O 1 HETATM 2376 O O . HOH J 6 . ? -8.037 -19.644 2.140 1.00 19.95 ? 1049 HOH A O 1 HETATM 2377 O O . HOH J 6 . ? 18.313 -22.210 14.166 0.50 33.79 ? 1050 HOH A O 1 HETATM 2378 O O . HOH J 6 . ? 11.234 -15.015 29.543 1.00 34.50 ? 1051 HOH A O 1 HETATM 2379 O O . HOH J 6 . ? 6.164 -8.310 -7.372 1.00 18.85 ? 1052 HOH A O 1 HETATM 2380 O O . HOH J 6 . ? -23.371 1.960 3.247 0.80 23.00 ? 1053 HOH A O 1 HETATM 2381 O O . HOH J 6 . ? -14.182 -3.358 -1.447 1.00 11.89 ? 1054 HOH A O 1 HETATM 2382 O O . HOH J 6 . ? -5.842 9.537 32.192 1.00 30.21 ? 1055 HOH A O 1 HETATM 2383 O O . HOH J 6 . ? -24.432 -3.966 0.919 1.00 20.77 ? 1056 HOH A O 1 HETATM 2384 O O . HOH J 6 . ? -10.200 -20.971 9.532 1.00 20.43 ? 1057 HOH A O 1 HETATM 2385 O O . HOH J 6 . ? -9.888 2.702 26.500 0.50 14.28 ? 1058 HOH A O 1 HETATM 2386 O O . HOH J 6 . ? 2.751 5.320 11.903 1.00 10.78 ? 1059 HOH A O 1 HETATM 2387 O O . HOH J 6 . ? 22.214 -1.294 -4.293 1.00 11.43 ? 1060 HOH A O 1 HETATM 2388 O O . HOH J 6 . ? -12.609 7.592 9.100 1.00 13.49 ? 1061 HOH A O 1 HETATM 2389 O O . HOH J 6 . ? 8.207 6.583 11.365 1.00 16.55 ? 1062 HOH A O 1 HETATM 2390 O O . HOH J 6 . ? -3.706 -3.765 29.009 1.00 24.06 ? 1063 HOH A O 1 HETATM 2391 O O . HOH J 6 . ? -5.803 -1.492 29.099 1.00 19.22 ? 1064 HOH A O 1 HETATM 2392 O O . HOH J 6 . ? 7.109 -8.766 -3.119 1.00 8.72 ? 1065 HOH A O 1 HETATM 2393 O O . HOH J 6 . ? 6.304 10.665 6.231 0.50 13.39 ? 1066 HOH A O 1 HETATM 2394 O O . HOH J 6 . ? 18.728 4.207 18.848 1.00 24.69 ? 1067 HOH A O 1 HETATM 2395 O O . HOH J 6 . ? -7.657 -0.950 -5.538 1.00 22.40 ? 1068 HOH A O 1 HETATM 2396 O O . HOH J 6 . ? 4.575 -14.646 -2.804 1.00 29.17 ? 1069 HOH A O 1 HETATM 2397 O O . HOH J 6 . ? -4.905 13.588 31.796 1.00 13.45 ? 1070 HOH A O 1 HETATM 2398 O O . HOH J 6 . ? 20.100 -12.418 18.951 1.00 16.00 ? 1071 HOH A O 1 HETATM 2399 O O . HOH J 6 . ? -14.412 -0.296 0.795 1.00 8.15 ? 1072 HOH A O 1 HETATM 2400 O O . HOH J 6 . ? 2.429 -13.101 28.213 1.00 12.94 ? 1073 HOH A O 1 HETATM 2401 O O . HOH J 6 . ? 5.627 -12.879 3.117 1.00 10.87 ? 1074 HOH A O 1 HETATM 2402 O O . HOH J 6 . ? 14.698 -20.117 13.919 0.50 20.46 ? 1075 HOH A O 1 HETATM 2403 O O . HOH J 6 . ? 3.549 7.876 11.438 1.00 16.51 ? 1076 HOH A O 1 HETATM 2404 O O . HOH J 6 . ? -5.320 -13.856 25.829 1.00 11.98 ? 1077 HOH A O 1 HETATM 2405 O O . HOH J 6 . ? -4.156 -5.902 24.893 0.50 12.96 ? 1078 HOH A O 1 HETATM 2406 O O . HOH J 6 . ? -0.423 -20.418 -1.884 1.00 10.59 ? 1079 HOH A O 1 HETATM 2407 O O . HOH J 6 . ? 1.204 -15.503 -7.680 1.00 11.77 ? 1080 HOH A O 1 HETATM 2408 O O . HOH J 6 . ? 8.730 11.958 -4.404 1.00 29.32 ? 1081 HOH A O 1 HETATM 2409 O O . HOH J 6 . ? -6.559 9.695 4.037 1.00 25.94 ? 1082 HOH A O 1 HETATM 2410 O O . HOH J 6 . ? 9.251 4.438 13.094 1.00 16.17 ? 1083 HOH A O 1 HETATM 2411 O O . HOH J 6 . ? -8.754 -21.437 16.060 1.00 24.68 ? 1084 HOH A O 1 HETATM 2412 O O . HOH J 6 . ? 7.832 10.778 6.342 0.50 19.72 ? 1085 HOH A O 1 HETATM 2413 O O . HOH J 6 . ? 5.690 7.048 6.325 1.00 7.09 ? 1086 HOH A O 1 HETATM 2414 O O . HOH J 6 . ? -3.962 -6.719 26.585 0.50 8.66 ? 1087 HOH A O 1 HETATM 2415 O O . HOH J 6 . ? 24.816 6.691 11.637 1.00 27.47 ? 1088 HOH A O 1 HETATM 2416 O O . HOH J 6 . ? 8.324 -16.212 1.959 1.00 13.88 ? 1089 HOH A O 1 HETATM 2417 O O . HOH J 6 . ? 29.464 -2.975 3.450 1.00 17.48 ? 1090 HOH A O 1 HETATM 2418 O O . HOH J 6 . ? 12.217 -15.328 3.977 1.00 19.30 ? 1091 HOH A O 1 HETATM 2419 O O . HOH J 6 . ? -1.229 -17.348 5.932 1.00 10.47 ? 1092 HOH A O 1 HETATM 2420 O O . HOH J 6 . ? -11.124 8.376 19.018 1.00 10.70 ? 1093 HOH A O 1 HETATM 2421 O O . HOH J 6 . ? -2.448 3.215 20.355 1.00 5.18 ? 1094 HOH A O 1 HETATM 2422 O O . HOH J 6 . ? 1.360 11.479 -6.406 1.00 16.57 ? 1095 HOH A O 1 HETATM 2423 O O . HOH J 6 . ? -14.980 -10.175 0.736 1.00 21.42 ? 1096 HOH A O 1 HETATM 2424 O O . HOH J 6 . ? 15.740 -11.402 20.862 1.00 9.76 ? 1097 HOH A O 1 HETATM 2425 O O . HOH J 6 . ? 12.954 1.209 -5.528 1.00 7.64 ? 1098 HOH A O 1 HETATM 2426 O O . HOH J 6 . ? 9.524 -5.630 -5.056 1.00 19.28 ? 1099 HOH A O 1 HETATM 2427 O O . HOH J 6 . ? -1.162 -1.757 28.884 1.00 9.24 ? 1100 HOH A O 1 HETATM 2428 O O . HOH J 6 . ? -1.224 -8.072 -12.670 1.00 20.44 ? 1101 HOH A O 1 HETATM 2429 O O . HOH J 6 . ? 2.927 9.645 16.818 1.00 13.96 ? 1102 HOH A O 1 HETATM 2430 O O . HOH J 6 . ? -2.676 4.227 -8.981 1.00 21.54 ? 1103 HOH A O 1 HETATM 2431 O O . HOH J 6 . ? 26.612 -4.160 0.394 1.00 11.08 ? 1104 HOH A O 1 HETATM 2432 O O . HOH J 6 . ? -21.992 4.174 4.791 1.00 21.40 ? 1105 HOH A O 1 HETATM 2433 O O . HOH J 6 . ? 5.049 -14.239 -5.538 1.00 22.75 ? 1106 HOH A O 1 HETATM 2434 O O . HOH J 6 . ? -21.762 -7.083 0.736 1.00 14.89 ? 1107 HOH A O 1 HETATM 2435 O O . HOH J 6 . ? -17.155 -10.837 21.909 0.50 12.72 ? 1108 HOH A O 1 HETATM 2436 O O . HOH J 6 . ? 13.651 -1.117 -6.733 1.00 12.28 ? 1109 HOH A O 1 HETATM 2437 O O . HOH J 6 . ? 24.846 10.423 9.583 1.00 29.78 ? 1110 HOH A O 1 HETATM 2438 O O . HOH J 6 . ? 14.788 -10.746 -0.176 0.50 7.89 ? 1111 HOH A O 1 HETATM 2439 O O . HOH J 6 . ? 8.480 -14.601 29.471 1.00 23.07 ? 1112 HOH A O 1 HETATM 2440 O O . HOH J 6 . ? 3.033 -16.479 3.019 1.00 12.06 ? 1113 HOH A O 1 HETATM 2441 O O . HOH J 6 . ? -7.981 1.507 -6.518 1.00 12.46 ? 1114 HOH A O 1 HETATM 2442 O O . HOH J 6 . ? 14.525 -4.481 -4.802 1.00 9.83 ? 1115 HOH A O 1 HETATM 2443 O O . HOH J 6 . ? 1.202 8.899 -7.279 1.00 13.16 ? 1116 HOH A O 1 HETATM 2444 O O . HOH J 6 . ? 9.063 -10.053 25.732 0.50 18.49 ? 1117 HOH A O 1 HETATM 2445 O O . HOH J 6 . ? 5.754 -17.420 5.996 1.00 9.48 ? 1118 HOH A O 1 HETATM 2446 O O . HOH J 6 . ? 21.540 0.218 21.642 1.00 14.82 ? 1119 HOH A O 1 HETATM 2447 O O . HOH J 6 . ? -9.577 4.432 24.299 1.00 29.63 ? 1120 HOH A O 1 HETATM 2448 O O . HOH J 6 . ? -20.764 -9.796 3.425 1.00 32.37 ? 1121 HOH A O 1 HETATM 2449 O O . HOH J 6 . ? 3.455 5.341 -5.197 1.00 8.14 ? 1122 HOH A O 1 HETATM 2450 O O . HOH J 6 . ? 26.483 3.340 9.518 1.00 12.82 ? 1123 HOH A O 1 HETATM 2451 O O . HOH J 6 . ? -10.096 2.157 23.708 1.00 19.98 ? 1124 HOH A O 1 HETATM 2452 O O . HOH J 6 . ? -22.542 -14.620 9.059 0.50 22.96 ? 1125 HOH A O 1 HETATM 2453 O O . HOH J 6 . ? 4.972 18.095 2.950 1.00 22.39 ? 1126 HOH A O 1 HETATM 2454 O O . HOH J 6 . ? -24.049 -8.940 17.722 1.00 22.94 ? 1127 HOH A O 1 HETATM 2455 O O . HOH J 6 . ? 23.582 4.361 19.737 0.50 19.15 ? 1128 HOH A O 1 HETATM 2456 O O . HOH J 6 . ? -11.843 -9.251 2.207 1.00 11.14 ? 1129 HOH A O 1 HETATM 2457 O O . HOH J 6 . ? -13.312 -12.343 3.306 1.00 12.18 ? 1130 HOH A O 1 HETATM 2458 O O . HOH J 6 . ? 9.991 -11.080 29.847 1.00 28.60 ? 1131 HOH A O 1 HETATM 2459 O O . HOH J 6 . ? -15.773 -5.942 -2.605 1.00 30.42 ? 1132 HOH A O 1 HETATM 2460 O O . HOH J 6 . ? -19.766 -8.318 5.764 1.00 31.28 ? 1133 HOH A O 1 HETATM 2461 O O . HOH J 6 . ? -23.272 -6.548 24.163 0.50 18.47 ? 1134 HOH A O 1 HETATM 2462 O O . HOH J 6 . ? 6.494 2.310 -6.431 1.00 16.31 ? 1135 HOH A O 1 HETATM 2463 O O . HOH J 6 . ? 8.247 -17.134 13.562 1.00 8.49 ? 1136 HOH A O 1 HETATM 2464 O O . HOH J 6 . ? 27.893 -8.675 9.335 1.00 18.68 ? 1137 HOH A O 1 HETATM 2465 O O . HOH J 6 . ? 17.627 9.118 4.928 1.00 29.56 ? 1138 HOH A O 1 HETATM 2466 O O . HOH J 6 . ? -23.350 -3.907 7.087 1.00 12.79 ? 1139 HOH A O 1 HETATM 2467 O O . HOH J 6 . ? -24.104 5.336 9.100 1.00 21.89 ? 1140 HOH A O 1 HETATM 2468 O O . HOH J 6 . ? 14.225 -12.554 2.088 1.00 17.16 ? 1141 HOH A O 1 HETATM 2469 O O . HOH J 6 . ? -8.470 -15.916 21.087 1.00 10.95 ? 1142 HOH A O 1 HETATM 2470 O O . HOH J 6 . ? 24.103 0.071 15.669 1.00 12.56 ? 1143 HOH A O 1 HETATM 2471 O O . HOH J 6 . ? 19.739 0.524 -3.631 1.00 13.30 ? 1144 HOH A O 1 HETATM 2472 O O . HOH J 6 . ? 22.312 -21.465 16.226 0.50 25.58 ? 1145 HOH A O 1 HETATM 2473 O O . HOH J 6 . ? -9.843 -11.558 -3.091 1.00 20.22 ? 1146 HOH A O 1 HETATM 2474 O O . HOH J 6 . ? 24.402 1.537 8.942 1.00 8.42 ? 1147 HOH A O 1 HETATM 2475 O O . HOH J 6 . ? -17.642 -5.589 24.567 1.00 13.83 ? 1148 HOH A O 1 HETATM 2476 O O . HOH J 6 . ? -13.804 -14.108 19.323 1.00 11.01 ? 1149 HOH A O 1 HETATM 2477 O O . HOH J 6 . ? -21.169 2.516 1.717 1.00 28.35 ? 1150 HOH A O 1 HETATM 2478 O O . HOH J 6 . ? 7.595 -9.538 26.572 0.50 28.24 ? 1151 HOH A O 1 HETATM 2479 O O . HOH J 6 . ? -14.286 4.551 21.042 1.00 10.20 ? 1152 HOH A O 1 HETATM 2480 O O . HOH J 6 . ? -10.747 -4.458 -5.726 1.00 10.59 ? 1153 HOH A O 1 HETATM 2481 O O . HOH J 6 . ? -6.940 -9.852 25.381 1.00 9.27 ? 1154 HOH A O 1 HETATM 2482 O O . HOH J 6 . ? 8.468 -17.374 5.992 1.00 13.52 ? 1155 HOH A O 1 HETATM 2483 O O . HOH J 6 . ? -23.946 -8.348 20.735 1.00 20.90 ? 1156 HOH A O 1 HETATM 2484 O O . HOH J 6 . ? 14.729 -17.934 22.760 0.50 18.20 ? 1157 HOH A O 1 HETATM 2485 O O . HOH J 6 . ? -5.481 3.744 14.206 1.00 5.14 ? 1158 HOH A O 1 HETATM 2486 O O . HOH J 6 . ? 2.209 1.654 28.315 1.00 13.32 ? 1159 HOH A O 1 HETATM 2487 O O . HOH J 6 . ? 26.610 6.623 4.391 1.00 22.96 ? 1160 HOH A O 1 HETATM 2488 O O . HOH J 6 . ? 8.931 -5.134 18.807 1.00 5.37 ? 805 HOH A O 1 HETATM 2489 O O . HOH J 6 . ? 13.200 7.277 2.114 1.00 13.65 ? 1162 HOH A O 1 HETATM 2490 O O . HOH J 6 . ? 3.957 -5.459 24.124 1.00 6.28 ? 1163 HOH A O 1 HETATM 2491 O O . HOH J 6 . ? -19.256 4.487 16.560 1.00 12.13 ? 1164 HOH A O 1 HETATM 2492 O O . HOH J 6 . ? 22.438 -6.455 2.558 1.00 16.39 ? 1165 HOH A O 1 HETATM 2493 O O . HOH J 6 . ? 13.669 -20.957 15.797 0.50 12.64 ? 1166 HOH A O 1 HETATM 2494 O O . HOH J 6 . ? 0.381 6.910 31.771 1.00 8.99 ? 1167 HOH A O 1 HETATM 2495 O O . HOH J 6 . ? -12.917 -7.693 24.846 1.00 14.12 ? 1168 HOH A O 1 HETATM 2496 O O . HOH J 6 . ? 10.435 4.553 24.599 1.00 22.07 ? 1169 HOH A O 1 HETATM 2497 O O . HOH J 6 . ? -6.481 9.436 -1.557 1.00 22.64 ? 1170 HOH A O 1 HETATM 2498 O O . HOH J 6 . ? -18.528 -13.527 12.468 1.00 15.35 ? 1171 HOH A O 1 HETATM 2499 O O . HOH J 6 . ? -9.208 8.333 25.580 0.50 10.85 ? 1172 HOH A O 1 HETATM 2500 O O . HOH J 6 . ? -4.550 -17.787 -4.457 1.00 11.75 ? 1173 HOH A O 1 HETATM 2501 O O . HOH J 6 . ? 3.664 -11.931 32.388 1.00 23.10 ? 1174 HOH A O 1 HETATM 2502 O O . HOH J 6 . ? 13.536 -17.360 8.887 1.00 16.86 ? 1175 HOH A O 1 HETATM 2503 O O . HOH J 6 . ? 8.235 5.839 24.438 1.00 22.08 ? 1176 HOH A O 1 HETATM 2504 O O . HOH J 6 . ? 3.179 -7.642 16.392 1.00 5.20 ? 1177 HOH A O 1 HETATM 2505 O O . HOH J 6 . ? 24.487 -12.886 10.425 0.50 8.58 ? 1178 HOH A O 1 HETATM 2506 O O . HOH J 6 . ? -7.544 -6.691 -13.331 0.50 11.31 ? 1179 HOH A O 1 HETATM 2507 O O . HOH J 6 . ? -7.309 -14.963 -8.543 1.00 20.98 ? 1180 HOH A O 1 HETATM 2508 O O . HOH J 6 . ? -6.373 -18.953 21.738 1.00 17.06 ? 1181 HOH A O 1 HETATM 2509 O O . HOH J 6 . ? 3.794 1.685 20.579 1.00 6.49 ? 1182 HOH A O 1 HETATM 2510 O O . HOH J 6 . ? -1.934 -12.062 27.252 1.00 21.58 ? 1183 HOH A O 1 HETATM 2511 O O . HOH J 6 . ? 11.794 8.570 4.818 1.00 18.08 ? 1184 HOH A O 1 HETATM 2512 O O . HOH J 6 . ? 10.490 2.178 -6.368 1.00 8.58 ? 1185 HOH A O 1 HETATM 2513 O O . HOH J 6 . ? 12.310 6.801 -4.372 1.00 10.02 ? 1186 HOH A O 1 HETATM 2514 O O . HOH J 6 . ? -16.715 -2.408 -0.754 1.00 17.95 ? 1187 HOH A O 1 HETATM 2515 O O . HOH J 6 . ? 10.903 -16.030 6.059 1.00 27.80 ? 1188 HOH A O 1 HETATM 2516 O O . HOH J 6 . ? -1.173 -9.991 28.609 1.00 20.44 ? 1189 HOH A O 1 HETATM 2517 O O . HOH J 6 . ? 6.929 -11.462 28.563 0.50 21.48 ? 1190 HOH A O 1 HETATM 2518 O O . HOH J 6 . ? -24.767 -11.152 10.079 0.50 7.91 ? 1191 HOH A O 1 HETATM 2519 O O . HOH J 6 . ? 11.378 -9.394 27.289 1.00 29.67 ? 1192 HOH A O 1 HETATM 2520 O O . HOH J 6 . ? 20.074 -8.326 7.136 1.00 8.77 ? 1193 HOH A O 1 HETATM 2521 O O . HOH J 6 . ? -13.170 -13.349 5.796 1.00 10.79 ? 1194 HOH A O 1 HETATM 2522 O O . HOH J 6 . ? 15.239 8.486 13.093 1.00 26.70 ? 1195 HOH A O 1 HETATM 2523 O O . HOH J 6 . ? -23.776 -9.842 10.088 0.50 16.34 ? 1196 HOH A O 1 HETATM 2524 O O . HOH J 6 . ? -21.845 7.227 12.107 1.00 25.38 ? 1197 HOH A O 1 HETATM 2525 O O . HOH J 6 . ? 14.952 -10.415 -1.262 0.50 11.67 ? 1198 HOH A O 1 HETATM 2526 O O . HOH J 6 . ? -20.851 -11.628 17.656 0.50 15.90 ? 1199 HOH A O 1 HETATM 2527 O O . HOH J 6 . ? -9.694 5.818 -2.287 1.00 13.59 ? 1200 HOH A O 1 HETATM 2528 O O . HOH J 6 . ? 25.500 0.385 0.638 1.00 17.48 ? 1201 HOH A O 1 HETATM 2529 O O . HOH J 6 . ? -2.137 -17.230 27.716 1.00 19.73 ? 1202 HOH A O 1 HETATM 2530 O O . HOH J 6 . ? -2.696 -0.064 9.217 1.00 6.69 ? 1203 HOH A O 1 HETATM 2531 O O . HOH J 6 . ? 9.780 -20.606 15.128 1.00 13.95 ? 1204 HOH A O 1 HETATM 2532 O O . HOH J 6 . ? 22.972 1.970 18.466 1.00 14.46 ? 1205 HOH A O 1 HETATM 2533 O O . HOH J 6 . ? 3.963 -20.250 19.098 0.50 11.94 ? 1206 HOH A O 1 HETATM 2534 O O . HOH J 6 . ? -1.250 6.499 -9.744 1.00 24.59 ? 1207 HOH A O 1 HETATM 2535 O O . HOH J 6 . ? -22.703 -6.315 7.801 1.00 19.70 ? 1208 HOH A O 1 HETATM 2536 O O . HOH J 6 . ? 3.769 -6.179 27.614 1.00 22.64 ? 1209 HOH A O 1 HETATM 2537 O O . HOH J 6 . ? 3.136 -15.617 0.515 1.00 11.49 ? 1210 HOH A O 1 HETATM 2538 O O . HOH J 6 . ? 5.560 -7.689 23.975 1.00 6.97 ? 1211 HOH A O 1 HETATM 2539 O O . HOH J 6 . ? -2.870 8.729 -6.129 1.00 16.81 ? 1212 HOH A O 1 HETATM 2540 O O . HOH J 6 . ? 15.667 -7.929 -4.394 1.00 23.78 ? 1213 HOH A O 1 HETATM 2541 O O . HOH J 6 . ? -22.376 -10.463 6.245 1.00 16.45 ? 1214 HOH A O 1 HETATM 2542 O O . HOH J 6 . ? 5.637 4.273 6.067 1.00 5.93 ? 1215 HOH A O 1 HETATM 2543 O O . HOH J 6 . ? 18.464 -18.365 10.280 1.00 16.77 ? 1216 HOH A O 1 HETATM 2544 O O . HOH J 6 . ? 3.706 10.194 5.336 1.00 13.94 ? 1217 HOH A O 1 HETATM 2545 O O . HOH J 6 . ? -9.136 1.792 -1.621 1.00 17.04 ? 1218 HOH A O 1 HETATM 2546 O O . HOH J 6 . ? -18.625 -0.536 22.287 1.00 8.91 ? 1219 HOH A O 1 HETATM 2547 O O . HOH J 6 . ? 23.430 -14.554 9.792 0.50 12.66 ? 1220 HOH A O 1 HETATM 2548 O O . HOH J 6 . ? -9.187 -16.723 0.552 0.50 18.70 ? 1221 HOH A O 1 HETATM 2549 O O . HOH J 6 . ? -2.651 12.634 20.432 1.00 6.59 ? 1222 HOH A O 1 HETATM 2550 O O . HOH J 6 . ? -22.848 -15.112 10.727 0.50 19.43 ? 1223 HOH A O 1 HETATM 2551 O O . HOH J 6 . ? -9.845 -19.343 5.825 0.50 14.14 ? 1224 HOH A O 1 HETATM 2552 O O . HOH J 6 . ? 23.152 -1.829 2.231 1.00 8.62 ? 1225 HOH A O 1 HETATM 2553 O O . HOH J 6 . ? 8.633 9.067 -7.248 1.00 12.12 ? 1226 HOH A O 1 HETATM 2554 O O . HOH J 6 . ? -4.253 -16.202 8.059 1.00 9.14 ? 1227 HOH A O 1 HETATM 2555 O O . HOH J 6 . ? -9.763 3.277 -5.410 1.00 13.55 ? 1228 HOH A O 1 HETATM 2556 O O . HOH J 6 . ? -2.954 5.383 29.694 1.00 7.63 ? 1229 HOH A O 1 HETATM 2557 O O . HOH J 6 . ? 11.776 -6.847 26.970 1.00 21.85 ? 1230 HOH A O 1 HETATM 2558 O O . HOH J 6 . ? 22.144 12.296 10.478 1.00 25.53 ? 1231 HOH A O 1 HETATM 2559 O O . HOH J 6 . ? -0.099 -13.913 -12.243 0.50 15.89 ? 1232 HOH A O 1 HETATM 2560 O O . HOH J 6 . ? 22.212 -9.573 13.243 1.00 17.09 ? 1233 HOH A O 1 HETATM 2561 O O . HOH J 6 . ? 3.537 -4.585 -9.632 0.50 11.61 ? 1234 HOH A O 1 HETATM 2562 O O . HOH J 6 . ? -21.157 -0.142 1.191 1.00 22.71 ? 1235 HOH A O 1 HETATM 2563 O O . HOH J 6 . ? -25.111 5.401 13.141 0.50 22.23 ? 1236 HOH A O 1 HETATM 2564 O O . HOH J 6 . ? 19.095 -8.498 -3.721 1.00 29.73 ? 1237 HOH A O 1 HETATM 2565 O O . HOH J 6 . ? -0.692 13.692 27.687 1.00 13.67 ? 1238 HOH A O 1 HETATM 2566 O O . HOH J 6 . ? 21.186 -9.903 15.704 1.00 14.81 ? 1239 HOH A O 1 HETATM 2567 O O . HOH J 6 . ? 25.073 -6.204 20.442 0.50 25.98 ? 1240 HOH A O 1 HETATM 2568 O O . HOH J 6 . ? -19.505 11.445 11.934 1.00 21.54 ? 1241 HOH A O 1 HETATM 2569 O O . HOH J 6 . ? 17.665 -6.381 23.579 1.00 8.02 ? 1242 HOH A O 1 HETATM 2570 O O . HOH J 6 . ? 2.331 -8.253 -10.513 1.00 13.37 ? 1243 HOH A O 1 HETATM 2571 O O . HOH J 6 . ? 1.762 -16.025 30.719 1.00 23.35 ? 1244 HOH A O 1 HETATM 2572 O O . HOH J 6 . ? -8.930 1.769 27.948 0.50 11.00 ? 1245 HOH A O 1 HETATM 2573 O O . HOH J 6 . ? 17.211 -11.261 2.845 1.00 13.36 ? 1246 HOH A O 1 HETATM 2574 O O . HOH J 6 . ? 16.669 -14.338 23.844 0.50 22.51 ? 1247 HOH A O 1 HETATM 2575 O O . HOH J 6 . ? 4.738 -15.882 30.924 1.00 33.80 ? 1248 HOH A O 1 HETATM 2576 O O . HOH J 6 . ? 21.746 -15.239 16.168 1.00 18.26 ? 1249 HOH A O 1 HETATM 2577 O O . HOH J 6 . ? 17.291 6.644 16.580 1.00 30.01 ? 1250 HOH A O 1 HETATM 2578 O O . HOH J 6 . ? 13.087 -4.672 24.299 1.00 13.00 ? 1251 HOH A O 1 HETATM 2579 O O . HOH J 6 . ? -15.272 -20.386 14.120 1.00 27.88 ? 1252 HOH A O 1 HETATM 2580 O O . HOH J 6 . ? -12.002 8.737 14.331 0.50 11.26 ? 1253 HOH A O 1 HETATM 2581 O O . HOH J 6 . ? -8.711 -3.912 -12.303 1.00 9.00 ? 1254 HOH A O 1 HETATM 2582 O O . HOH J 6 . ? 15.939 -10.272 23.325 1.00 15.11 ? 1255 HOH A O 1 HETATM 2583 O O . HOH J 6 . ? -9.377 -10.531 2.026 1.00 11.07 ? 1256 HOH A O 1 HETATM 2584 O O . HOH J 6 . ? 9.742 -2.029 24.578 1.00 9.18 ? 1257 HOH A O 1 HETATM 2585 O O . HOH J 6 . ? 15.314 8.103 3.830 1.00 17.62 ? 1258 HOH A O 1 HETATM 2586 O O . HOH J 6 . ? -6.232 1.328 -3.150 1.00 16.50 ? 1259 HOH A O 1 HETATM 2587 O O . HOH J 6 . ? -19.081 -6.260 -2.312 1.00 14.78 ? 1260 HOH A O 1 HETATM 2588 O O . HOH J 6 . ? 7.620 -1.999 -6.244 1.00 20.07 ? 1261 HOH A O 1 HETATM 2589 O O . HOH J 6 . ? -11.935 -9.711 -1.728 1.00 18.92 ? 1262 HOH A O 1 HETATM 2590 O O . HOH J 6 . ? -11.158 8.045 23.067 1.00 16.22 ? 1263 HOH A O 1 HETATM 2591 O O . HOH J 6 . ? 28.048 2.452 2.758 1.00 40.36 ? 1264 HOH A O 1 HETATM 2592 O O . HOH J 6 . ? 0.704 11.069 12.952 0.50 18.16 ? 1265 HOH A O 1 HETATM 2593 O O . HOH J 6 . ? 7.620 -11.005 2.556 1.00 11.08 ? 1266 HOH A O 1 HETATM 2594 O O . HOH J 6 . ? -8.551 -10.963 -5.553 1.00 16.39 ? 1267 HOH A O 1 HETATM 2595 O O . HOH J 6 . ? 15.011 3.027 -5.362 1.00 8.72 ? 1268 HOH A O 1 HETATM 2596 O O . HOH J 6 . ? -8.511 -15.627 26.364 1.00 30.80 ? 1269 HOH A O 1 HETATM 2597 O O . HOH J 6 . ? -23.008 6.048 3.089 1.00 29.89 ? 1270 HOH A O 1 HETATM 2598 O O . HOH J 6 . ? -9.114 -21.618 7.041 0.50 26.10 ? 1271 HOH A O 1 HETATM 2599 O O . HOH J 6 . ? -2.836 10.540 12.867 0.50 10.71 ? 1272 HOH A O 1 HETATM 2600 O O . HOH J 6 . ? 4.170 -6.066 -9.853 0.50 15.19 ? 1273 HOH A O 1 HETATM 2601 O O . HOH J 6 . ? 14.565 -18.545 19.424 0.50 20.32 ? 1274 HOH A O 1 HETATM 2602 O O . HOH J 6 . ? -14.009 -17.555 11.277 1.00 14.74 ? 1275 HOH A O 1 HETATM 2603 O O . HOH J 6 . ? -21.779 -0.644 12.365 1.00 7.59 ? 1276 HOH A O 1 HETATM 2604 O O . HOH J 6 . ? -20.205 4.577 1.041 1.00 31.03 ? 1277 HOH A O 1 HETATM 2605 O O . HOH J 6 . ? 25.235 3.451 12.934 1.00 25.04 ? 1278 HOH A O 1 HETATM 2606 O O . HOH J 6 . ? -13.648 -15.899 21.401 1.00 28.54 ? 1279 HOH A O 1 HETATM 2607 O O . HOH J 6 . ? 19.635 7.200 15.553 1.00 25.51 ? 1280 HOH A O 1 HETATM 2608 O O . HOH J 6 . ? 27.246 -7.563 17.468 1.00 13.78 ? 1281 HOH A O 1 HETATM 2609 O O . HOH J 6 . ? 5.880 8.154 8.899 1.00 17.02 ? 1282 HOH A O 1 HETATM 2610 O O . HOH J 6 . ? -13.382 -6.383 -3.926 1.00 26.64 ? 1283 HOH A O 1 HETATM 2611 O O . HOH J 6 . ? 4.506 -6.314 30.226 1.00 11.18 ? 1284 HOH A O 1 HETATM 2612 O O . HOH J 6 . ? 27.591 7.288 8.862 1.00 35.17 ? 1285 HOH A O 1 HETATM 2613 O O . HOH J 6 . ? -13.350 8.117 12.026 1.00 19.47 ? 1286 HOH A O 1 HETATM 2614 O O . HOH J 6 . ? -5.613 11.506 23.809 1.00 8.87 ? 1287 HOH A O 1 HETATM 2615 O O . HOH J 6 . ? 7.146 -18.757 15.717 1.00 11.87 ? 1288 HOH A O 1 HETATM 2616 O O . HOH J 6 . ? -11.365 -14.631 22.609 1.00 19.28 ? 1289 HOH A O 1 HETATM 2617 O O . HOH J 6 . ? -8.553 -22.668 8.076 0.50 19.67 ? 1290 HOH A O 1 HETATM 2618 O O . HOH J 6 . ? -1.247 13.823 -1.724 1.00 19.50 ? 1291 HOH A O 1 HETATM 2619 O O . HOH J 6 . ? -16.403 -12.137 21.212 0.50 23.43 ? 1292 HOH A O 1 HETATM 2620 O O . HOH J 6 . ? -7.434 11.311 19.331 0.50 12.33 ? 1293 HOH A O 1 HETATM 2621 O O . HOH J 6 . ? 2.165 -19.238 21.056 1.00 10.65 ? 1294 HOH A O 1 HETATM 2622 O O . HOH J 6 . ? -14.815 10.885 -0.521 1.00 23.17 ? 1295 HOH A O 1 HETATM 2623 O O . HOH J 6 . ? 22.729 -6.733 19.712 1.00 22.63 ? 1296 HOH A O 1 HETATM 2624 O O . HOH J 6 . ? -0.916 -1.954 -11.175 1.00 14.55 ? 1297 HOH A O 1 HETATM 2625 O O . HOH J 6 . ? -3.316 -6.417 30.502 1.00 63.72 ? 1298 HOH A O 1 HETATM 2626 O O . HOH J 6 . ? 5.515 12.687 -1.660 1.00 13.17 ? 1299 HOH A O 1 HETATM 2627 O O . HOH J 6 . ? 25.311 -1.960 -0.525 1.00 12.44 ? 1300 HOH A O 1 HETATM 2628 O O . HOH J 6 . ? 11.477 -18.643 19.967 1.00 23.96 ? 1301 HOH A O 1 HETATM 2629 O O . HOH J 6 . ? -12.616 9.325 15.353 0.50 14.82 ? 1302 HOH A O 1 HETATM 2630 O O . HOH J 6 . ? 1.698 11.486 15.353 1.00 14.30 ? 1303 HOH A O 1 HETATM 2631 O O . HOH J 6 . ? -26.648 -13.026 10.902 1.00 14.84 ? 1304 HOH A O 1 HETATM 2632 O O . HOH J 6 . ? 2.426 14.033 -4.331 0.50 21.43 ? 1305 HOH A O 1 HETATM 2633 O O . HOH J 6 . ? 17.720 6.585 -0.442 0.50 15.96 ? 1306 HOH A O 1 HETATM 2634 O O . HOH J 6 . ? 5.859 -2.874 -9.688 1.00 21.79 ? 1307 HOH A O 1 HETATM 2635 O O . HOH J 6 . ? 15.198 10.089 10.967 1.00 28.65 ? 1308 HOH A O 1 HETATM 2636 O O . HOH J 6 . ? 19.714 -0.128 23.640 1.00 13.07 ? 1309 HOH A O 1 HETATM 2637 O O . HOH J 6 . ? 5.401 -12.659 29.353 0.50 15.57 ? 1310 HOH A O 1 HETATM 2638 O O . HOH J 6 . ? -4.628 12.659 27.633 1.00 10.06 ? 1311 HOH A O 1 HETATM 2639 O O . HOH J 6 . ? 22.223 -6.258 22.189 1.00 31.26 ? 1312 HOH A O 1 HETATM 2640 O O . HOH J 6 . ? -21.641 7.585 0.332 0.60 41.88 ? 1313 HOH A O 1 HETATM 2641 O O . HOH J 6 . ? 14.481 -19.446 12.632 0.50 10.93 ? 1314 HOH A O 1 HETATM 2642 O O . HOH J 6 . ? -5.232 8.799 11.442 1.00 11.88 ? 1315 HOH A O 1 HETATM 2643 O O . HOH J 6 . ? -10.999 11.928 3.165 1.00 18.17 ? 1316 HOH A O 1 HETATM 2644 O O . HOH J 6 . ? -4.373 -21.897 0.155 1.00 16.00 ? 1317 HOH A O 1 HETATM 2645 O O . HOH J 6 . ? -11.767 2.263 -1.584 0.50 24.39 ? 1318 HOH A O 1 HETATM 2646 O O . HOH J 6 . ? 7.403 -20.752 19.226 0.50 13.52 ? 1319 HOH A O 1 HETATM 2647 O O . HOH J 6 . ? 9.824 10.356 1.178 1.00 20.70 ? 1320 HOH A O 1 HETATM 2648 O O . HOH J 6 . ? -11.523 -17.688 7.442 0.50 15.94 ? 1321 HOH A O 1 HETATM 2649 O O . HOH J 6 . ? -17.727 11.281 5.615 1.00 28.34 ? 1322 HOH A O 1 HETATM 2650 O O . HOH J 6 . ? -22.795 3.277 7.088 1.00 23.89 ? 1323 HOH A O 1 HETATM 2651 O O . HOH J 6 . ? -15.635 4.476 0.179 1.00 22.90 ? 1324 HOH A O 1 HETATM 2652 O O . HOH J 6 . ? -26.106 5.821 11.939 0.50 16.71 ? 1325 HOH A O 1 HETATM 2653 O O . HOH J 6 . ? -15.198 -8.511 -1.489 0.50 18.68 ? 1326 HOH A O 1 HETATM 2654 O O . HOH J 6 . ? 14.665 4.029 21.076 0.50 21.15 ? 1327 HOH A O 1 HETATM 2655 O O . HOH J 6 . ? -10.022 10.236 11.579 0.50 20.51 ? 1328 HOH A O 1 HETATM 2656 O O . HOH J 6 . ? -1.262 -5.012 33.488 1.00 39.02 ? 1329 HOH A O 1 HETATM 2657 O O . HOH J 6 . ? 11.193 -18.769 12.232 0.50 22.48 ? 1330 HOH A O 1 HETATM 2658 O O . HOH J 6 . ? -8.142 11.972 2.847 1.00 23.75 ? 1331 HOH A O 1 HETATM 2659 O O . HOH J 6 . ? 20.965 12.477 -0.765 0.50 27.37 ? 1332 HOH A O 1 HETATM 2660 O O . HOH J 6 . ? 1.406 12.293 8.195 1.00 17.38 ? 1333 HOH A O 1 HETATM 2661 O O . HOH J 6 . ? -17.958 5.492 -0.467 1.00 34.24 ? 1334 HOH A O 1 HETATM 2662 O O . HOH J 6 . ? -24.172 -10.253 23.036 0.50 26.31 ? 1335 HOH A O 1 HETATM 2663 O O . HOH J 6 . ? 8.307 -19.959 19.928 0.50 23.25 ? 1336 HOH A O 1 HETATM 2664 O O . HOH J 6 . ? 12.301 10.725 11.379 1.00 21.35 ? 1337 HOH A O 1 HETATM 2665 O O . HOH J 6 . ? 27.521 3.964 6.906 1.00 22.71 ? 1338 HOH A O 1 HETATM 2666 O O . HOH J 6 . ? -9.854 -19.122 4.430 0.50 27.48 ? 1339 HOH A O 1 HETATM 2667 O O . HOH J 6 . ? -0.667 -21.909 -5.127 1.00 12.42 ? 1340 HOH A O 1 HETATM 2668 O O . HOH J 6 . ? -18.258 -11.050 4.328 1.00 28.26 ? 1341 HOH A O 1 HETATM 2669 O O . HOH J 6 . ? 2.411 -21.242 22.986 1.00 10.01 ? 1342 HOH A O 1 HETATM 2670 O O . HOH J 6 . ? 16.669 -20.088 11.038 0.50 18.34 ? 1343 HOH A O 1 HETATM 2671 O O . HOH J 6 . ? 14.651 -19.773 20.373 0.50 30.14 ? 1344 HOH A O 1 HETATM 2672 O O . HOH J 6 . ? 4.252 -23.270 22.352 1.00 10.27 ? 1345 HOH A O 1 HETATM 2673 O O . HOH J 6 . ? -14.330 7.395 20.052 0.50 21.68 ? 1346 HOH A O 1 HETATM 2674 O O . HOH J 6 . ? 0.045 -13.821 26.988 1.00 21.03 ? 1347 HOH A O 1 HETATM 2675 O O . HOH J 6 . ? -8.983 9.646 14.059 1.00 19.86 ? 1348 HOH A O 1 HETATM 2676 O O . HOH J 6 . ? -17.128 -12.896 6.194 1.00 36.96 ? 1349 HOH A O 1 HETATM 2677 O O . HOH J 6 . ? 16.669 8.353 1.629 1.00 34.10 ? 1350 HOH A O 1 HETATM 2678 O O . HOH J 6 . ? -13.211 -17.846 8.412 0.50 22.94 ? 1351 HOH A O 1 HETATM 2679 O O . HOH J 6 . ? -4.709 11.955 14.656 1.00 19.68 ? 1352 HOH A O 1 HETATM 2680 O O . HOH J 6 . ? -15.677 -7.693 24.681 1.00 18.36 ? 1353 HOH A O 1 HETATM 2681 O O . HOH J 6 . ? 17.146 -0.744 22.764 1.00 11.53 ? 1354 HOH A O 1 HETATM 2682 O O . HOH J 6 . ? -24.868 -8.889 4.338 1.00 14.86 ? 1355 HOH A O 1 HETATM 2683 O O . HOH J 6 . ? 25.570 5.885 15.957 1.00 36.11 ? 1356 HOH A O 1 HETATM 2684 O O . HOH J 6 . ? 13.407 -18.911 25.178 1.00 37.71 ? 1357 HOH A O 1 HETATM 2685 O O . HOH J 6 . ? 28.196 2.678 14.159 1.00 15.96 ? 1358 HOH A O 1 HETATM 2686 O O . HOH J 6 . ? 19.064 6.214 -1.487 0.50 17.11 ? 1359 HOH A O 1 HETATM 2687 O O . HOH J 6 . ? -14.624 2.074 -0.721 1.00 25.46 ? 1360 HOH A O 1 HETATM 2688 O O . HOH J 6 . ? 5.005 15.399 -1.645 1.00 30.54 ? 1361 HOH A O 1 HETATM 2689 O O . HOH J 6 . ? -14.340 -3.284 -4.093 1.00 22.96 ? 1362 HOH A O 1 HETATM 2690 O O . HOH J 6 . ? -7.394 -17.079 23.500 1.00 19.19 ? 1363 HOH A O 1 HETATM 2691 O O . HOH J 6 . ? 9.742 -11.364 -1.529 1.00 18.53 ? 1364 HOH A O 1 HETATM 2692 O O . HOH J 6 . ? 12.602 9.338 13.944 1.00 28.95 ? 1365 HOH A O 1 HETATM 2693 O O . HOH J 6 . ? 26.730 1.086 15.860 1.00 16.21 ? 1366 HOH A O 1 HETATM 2694 O O . HOH J 6 . ? -11.882 6.199 25.050 1.00 30.06 ? 1367 HOH A O 1 HETATM 2695 O O . HOH J 6 . ? 9.212 -12.520 0.922 1.00 12.68 ? 1368 HOH A O 1 HETATM 2696 O O . HOH J 6 . ? -23.748 -12.238 7.693 1.00 21.84 ? 1369 HOH A O 1 HETATM 2697 O O . HOH J 6 . ? 16.296 -17.445 8.172 1.00 20.67 ? 1370 HOH A O 1 HETATM 2698 O O . HOH J 6 . ? -15.852 6.792 24.333 1.00 27.51 ? 1371 HOH A O 1 HETATM 2699 O O . HOH J 6 . ? -27.324 -11.657 18.063 1.00 32.22 ? 1372 HOH A O 1 HETATM 2700 O O . HOH J 6 . ? -11.501 6.234 -4.411 1.00 26.24 ? 1373 HOH A O 1 HETATM 2701 O O . HOH J 6 . ? 11.156 4.741 -6.859 1.00 22.23 ? 1374 HOH A O 1 HETATM 2702 O O . HOH J 6 . ? 9.449 -19.407 12.784 0.50 17.93 ? 1375 HOH A O 1 HETATM 2703 O O . HOH J 6 . ? 1.241 -15.621 -10.433 1.00 16.08 ? 1376 HOH A O 1 HETATM 2704 O O . HOH J 6 . ? -9.409 -9.339 26.484 1.00 22.61 ? 1377 HOH A O 1 HETATM 2705 O O . HOH J 6 . ? 21.948 13.681 7.798 1.00 41.20 ? 1378 HOH A O 1 HETATM 2706 O O . HOH J 6 . ? -7.973 -21.147 22.367 1.00 21.82 ? 1379 HOH A O 1 HETATM 2707 O O . HOH J 6 . ? 26.034 -7.335 20.038 0.50 23.71 ? 1380 HOH A O 1 HETATM 2708 O O . HOH J 6 . ? -4.830 11.025 -2.803 1.00 24.98 ? 1381 HOH A O 1 HETATM 2709 O O . HOH J 6 . ? 16.072 -15.094 25.494 0.50 28.85 ? 1382 HOH A O 1 HETATM 2710 O O . HOH J 6 . ? 12.212 -5.906 -5.781 1.00 22.07 ? 1383 HOH A O 1 HETATM 2711 O O . HOH J 6 . ? -0.973 12.562 -7.849 1.00 32.55 ? 1384 HOH A O 1 HETATM 2712 O O . HOH J 6 . ? -3.077 -18.227 25.427 1.00 16.38 ? 1385 HOH A O 1 HETATM 2713 O O . HOH J 6 . ? 18.630 -11.500 21.011 1.00 17.52 ? 1386 HOH A O 1 HETATM 2714 O O . HOH J 6 . ? -23.675 -2.637 12.698 1.00 10.29 ? 1387 HOH A O 1 HETATM 2715 O O . HOH J 6 . ? 12.331 9.387 7.484 1.00 18.77 ? 1388 HOH A O 1 HETATM 2716 O O . HOH J 6 . ? 9.442 -3.577 -7.867 1.00 21.66 ? 1389 HOH A O 1 HETATM 2717 O O . HOH J 6 . ? 20.189 -5.377 23.911 1.00 22.15 ? 1390 HOH A O 1 HETATM 2718 O O . HOH J 6 . ? 8.182 -7.937 -5.496 1.00 12.20 ? 1391 HOH A O 1 HETATM 2719 O O . HOH J 6 . ? -9.766 10.423 20.225 0.50 13.82 ? 1392 HOH A O 1 HETATM 2720 O O . HOH J 6 . ? -2.214 -23.172 -2.143 1.00 21.19 ? 1393 HOH A O 1 HETATM 2721 O O . HOH J 6 . ? -19.464 -17.129 14.265 1.00 31.77 ? 1394 HOH A O 1 HETATM 2722 O O . HOH J 6 . ? 6.021 2.358 22.148 1.00 12.51 ? 1395 HOH A O 1 HETATM 2723 O O . HOH J 6 . ? 3.660 7.650 -6.868 1.00 14.34 ? 1396 HOH A O 1 HETATM 2724 O O . HOH J 6 . ? -23.948 -8.305 6.804 1.00 13.90 ? 1397 HOH A O 1 HETATM 2725 O O . HOH J 6 . ? -13.465 9.149 18.109 0.50 12.04 ? 1398 HOH A O 1 HETATM 2726 O O . HOH J 6 . ? 5.348 -0.925 26.093 0.50 10.70 ? 1399 HOH A O 1 HETATM 2727 O O . HOH J 6 . ? 7.712 -2.896 26.193 1.00 15.98 ? 1400 HOH A O 1 HETATM 2728 O O . HOH J 6 . ? 19.204 -13.362 23.137 1.00 30.82 ? 1401 HOH A O 1 HETATM 2729 O O . HOH J 6 . ? -18.786 -14.809 7.704 1.00 30.65 ? 1402 HOH A O 1 HETATM 2730 O O . HOH J 6 . ? 3.839 2.822 -6.451 1.00 9.21 ? 1403 HOH A O 1 HETATM 2731 O O . HOH J 6 . ? 6.948 -7.104 27.390 1.00 23.25 ? 1404 HOH A O 1 HETATM 2732 O O . HOH J 6 . ? -10.382 -13.739 -5.130 1.00 34.48 ? 1405 HOH A O 1 HETATM 2733 O O . HOH J 6 . ? 8.303 -15.319 -2.606 1.00 23.22 ? 1406 HOH A O 1 HETATM 2734 O O . HOH J 6 . ? 6.868 -6.908 -9.637 1.00 19.69 ? 1407 HOH A O 1 HETATM 2735 O O . HOH J 6 . ? 15.187 -12.003 25.221 1.00 28.84 ? 1408 HOH A O 1 HETATM 2736 O O . HOH J 6 . ? -8.582 8.266 -2.971 1.00 19.20 ? 1409 HOH A O 1 HETATM 2737 O O . HOH J 6 . ? 15.188 -15.355 2.297 1.00 16.88 ? 1410 HOH A O 1 HETATM 2738 O O . HOH J 6 . ? -17.339 -11.666 1.523 1.00 29.76 ? 1411 HOH A O 1 HETATM 2739 O O . HOH J 6 . ? -10.431 -21.007 21.813 1.00 25.48 ? 1412 HOH A O 1 HETATM 2740 O O . HOH J 6 . ? 2.661 -9.836 -12.788 1.00 27.53 ? 1413 HOH A O 1 HETATM 2741 O O . HOH J 6 . ? -10.917 -12.733 1.739 1.00 16.86 ? 1414 HOH A O 1 HETATM 2742 O O . HOH J 6 . ? 13.512 8.164 -0.356 1.00 34.61 ? 1415 HOH A O 1 HETATM 2743 O O . HOH J 6 . ? -3.559 -8.501 28.587 1.00 22.58 ? 1416 HOH A O 1 HETATM 2744 O O . HOH J 6 . ? 11.897 8.913 -2.555 1.00 28.70 ? 1417 HOH A O 1 HETATM 2745 O O . HOH J 6 . ? 12.286 -18.432 11.255 0.50 15.96 ? 1418 HOH A O 1 HETATM 2746 O O . HOH J 6 . ? 1.496 -12.873 30.761 1.00 25.47 ? 1419 HOH A O 1 HETATM 2747 O O . HOH J 6 . ? -9.742 -19.276 -0.076 1.00 13.08 ? 1420 HOH A O 1 HETATM 2748 O O . HOH J 6 . ? 6.231 -16.906 -2.637 1.00 25.25 ? 1421 HOH A O 1 HETATM 2749 O O . HOH J 6 . ? -6.574 12.926 29.642 1.00 14.50 ? 1422 HOH A O 1 HETATM 2750 O O . HOH J 6 . ? 15.526 1.669 22.739 0.50 17.25 ? 1423 HOH A O 1 HETATM 2751 O O . HOH J 6 . ? 13.958 10.558 4.275 1.00 30.08 ? 1424 HOH A O 1 HETATM 2752 O O . HOH J 6 . ? 5.396 -4.165 26.061 1.00 16.88 ? 1425 HOH A O 1 HETATM 2753 O O . HOH J 6 . ? -10.393 -17.790 23.678 1.00 35.80 ? 1426 HOH A O 1 HETATM 2754 O O . HOH J 6 . ? 11.887 -18.607 7.044 1.00 20.24 ? 1427 HOH A O 1 HETATM 2755 O O . HOH J 6 . ? 25.852 2.409 18.175 1.00 19.08 ? 1428 HOH A O 1 HETATM 2756 O O . HOH J 6 . ? -16.691 -9.536 -1.453 0.50 17.57 ? 1429 HOH A O 1 HETATM 2757 O O . HOH J 6 . ? 7.255 -17.139 30.295 1.00 31.83 ? 1430 HOH A O 1 HETATM 2758 O O . HOH J 6 . ? -10.836 -16.625 0.088 0.50 16.48 ? 1431 HOH A O 1 HETATM 2759 O O . HOH J 6 . ? 4.541 -6.381 -11.115 0.50 15.33 ? 1432 HOH A O 1 HETATM 2760 O O . HOH J 6 . ? -9.611 9.590 26.442 0.50 20.21 ? 1433 HOH A O 1 HETATM 2761 O O . HOH J 6 . ? -17.436 -18.805 13.205 1.00 21.85 ? 1434 HOH A O 1 HETATM 2762 O O . HOH J 6 . ? -5.488 -10.342 27.783 1.00 16.63 ? 1435 HOH A O 1 HETATM 2763 O O . HOH J 6 . ? 3.964 11.152 9.307 1.00 33.50 ? 1436 HOH A O 1 HETATM 2764 O O . HOH J 6 . ? -8.565 3.147 28.594 0.50 18.17 ? 1437 HOH A O 1 HETATM 2765 O O . HOH J 6 . ? -18.728 -15.516 10.482 1.00 22.96 ? 1438 HOH A O 1 HETATM 2766 O O . HOH J 6 . ? -12.889 -11.867 -0.265 1.00 18.03 ? 1439 HOH A O 1 HETATM 2767 O O . HOH J 6 . ? -11.218 -15.310 5.684 1.00 27.84 ? 1440 HOH A O 1 HETATM 2768 O O . HOH J 6 . ? 21.947 -10.798 20.398 1.00 33.81 ? 1441 HOH A O 1 HETATM 2769 O O . HOH J 6 . ? -16.633 -14.591 19.549 0.50 18.17 ? 1442 HOH A O 1 HETATM 2770 O O . HOH J 6 . ? 5.229 -17.029 -6.534 1.00 40.45 ? 1443 HOH A O 1 HETATM 2771 O O . HOH J 6 . ? 2.300 16.599 2.656 0.50 39.95 ? 1444 HOH A O 1 HETATM 2772 O O . HOH J 6 . ? -5.549 -16.558 25.349 1.00 20.47 ? 1445 HOH A O 1 HETATM 2773 O O . HOH J 6 . ? -1.126 -11.822 30.889 1.00 30.56 ? 1446 HOH A O 1 HETATM 2774 O O . HOH J 6 . ? 8.306 13.461 -2.077 1.00 31.51 ? 1447 HOH A O 1 HETATM 2775 O O . HOH J 6 . ? 6.274 1.037 24.409 1.00 15.71 ? 1448 HOH A O 1 HETATM 2776 O O . HOH J 6 . ? 1.254 9.653 -9.942 1.00 24.44 ? 1449 HOH A O 1 HETATM 2777 O O . HOH J 6 . ? 18.892 4.427 21.530 1.00 25.17 ? 1450 HOH A O 1 HETATM 2778 O O . HOH J 6 . ? -19.845 -13.408 17.273 0.50 19.45 ? 1451 HOH A O 1 HETATM 2779 O O . HOH J 6 . ? -13.933 5.005 -4.504 1.00 16.70 ? 1452 HOH A O 1 HETATM 2780 O O . HOH J 6 . ? -1.054 -1.415 31.555 1.00 25.49 ? 1453 HOH A O 1 HETATM 2781 O O . HOH J 6 . ? -0.551 -18.764 20.628 1.00 15.08 ? 1454 HOH A O 1 HETATM 2782 O O . HOH J 6 . ? -12.800 -8.999 -4.235 1.00 25.05 ? 1455 HOH A O 1 HETATM 2783 O O . HOH J 6 . ? -4.608 10.472 -5.308 1.00 28.02 ? 1456 HOH A O 1 HETATM 2784 O O . HOH J 6 . ? 11.645 -13.796 1.473 1.00 13.19 ? 1457 HOH A O 1 HETATM 2785 O O . HOH J 6 . ? 22.547 -9.104 18.033 1.00 24.61 ? 1458 HOH A O 1 HETATM 2786 O O . HOH J 6 . ? -17.379 -8.073 -3.001 0.50 19.52 ? 1459 HOH A O 1 HETATM 2787 O O . HOH J 6 . ? 2.774 10.310 11.899 1.00 28.24 ? 1460 HOH A O 1 HETATM 2788 O O . HOH J 6 . ? 3.539 2.145 -9.072 1.00 25.30 ? 1461 HOH A O 1 HETATM 2789 O O . HOH J 6 . ? 9.198 0.657 24.952 1.00 20.28 ? 1462 HOH A O 1 HETATM 2790 O O . HOH J 6 . ? 25.242 -9.399 16.828 1.00 18.12 ? 1463 HOH A O 1 HETATM 2791 O O . HOH J 6 . ? 8.237 -20.128 6.726 1.00 10.38 ? 1464 HOH A O 1 HETATM 2792 O O . HOH J 6 . ? -5.304 12.117 21.091 1.00 12.02 ? 1465 HOH A O 1 HETATM 2793 O O . HOH J 6 . ? -17.700 -8.884 -2.225 0.50 14.27 ? 1466 HOH A O 1 HETATM 2794 O O . HOH J 6 . ? 10.939 -16.585 1.431 1.00 30.79 ? 1467 HOH A O 1 HETATM 2795 O O . HOH J 6 . ? -12.610 14.234 3.671 1.00 33.56 ? 1468 HOH A O 1 HETATM 2796 O O . HOH J 6 . ? 17.124 -10.349 -3.471 0.50 21.82 ? 1469 HOH A O 1 HETATM 2797 O O . HOH J 6 . ? -18.540 -14.526 15.047 1.00 18.92 ? 1470 HOH A O 1 HETATM 2798 O O . HOH J 6 . ? 10.270 -20.554 8.499 1.00 12.92 ? 1471 HOH A O 1 HETATM 2799 O O . HOH J 6 . ? -14.103 -18.014 6.838 0.50 18.20 ? 1472 HOH A O 1 HETATM 2800 O O . HOH J 6 . ? 13.369 -8.578 -6.039 1.00 33.52 ? 1473 HOH A O 1 HETATM 2801 O O . HOH J 6 . ? -15.445 -14.791 5.529 1.00 26.52 ? 1474 HOH A O 1 HETATM 2802 O O . HOH J 6 . ? 13.508 -17.546 2.363 1.00 31.92 ? 1475 HOH A O 1 HETATM 2803 O O . HOH J 6 . ? -16.948 -17.540 10.908 1.00 18.17 ? 1476 HOH A O 1 HETATM 2804 O O . HOH J 6 . ? 11.056 12.627 -1.595 1.00 40.62 ? 1477 HOH A O 1 HETATM 2805 O O . HOH J 6 . ? -10.746 -9.413 -6.378 0.80 20.22 ? 1478 HOH A O 1 HETATM 2806 O O . HOH J 6 . ? -18.975 -10.723 -0.587 1.00 18.72 ? 1479 HOH A O 1 HETATM 2807 O O . HOH J 6 . ? 20.414 -10.119 22.807 0.50 21.63 ? 1480 HOH A O 1 HETATM 2808 O O . HOH J 6 . ? 21.139 -11.989 24.934 1.00 34.15 ? 1481 HOH A O 1 HETATM 2809 O O . HOH J 6 . ? 10.226 -9.847 -6.450 1.00 31.56 ? 1482 HOH A O 1 HETATM 2810 O O . HOH J 6 . ? 29.177 4.202 16.037 0.50 18.62 ? 1483 HOH A O 1 HETATM 2811 O O . HOH J 6 . ? 12.438 -20.126 4.906 1.00 30.74 ? 1484 HOH A O 1 HETATM 2812 O O . HOH J 6 . ? 21.232 -9.351 23.693 0.50 26.52 ? 1485 HOH A O 1 # loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.pdbx_label_atom_id _atom_site_anisotrop.pdbx_label_alt_id _atom_site_anisotrop.pdbx_label_comp_id _atom_site_anisotrop.pdbx_label_asym_id _atom_site_anisotrop.pdbx_label_seq_id _atom_site_anisotrop.pdbx_PDB_ins_code _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[3][3] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.pdbx_auth_seq_id _atom_site_anisotrop.pdbx_auth_comp_id _atom_site_anisotrop.pdbx_auth_asym_id _atom_site_anisotrop.pdbx_auth_atom_id 1 N N . TRP A 1 ? 0.0519 0.0711 0.0448 0.0014 0.0021 0.0022 21 TRP A N 2 C CA . TRP A 1 ? 0.0526 0.0792 0.0425 -0.0038 0.0028 0.0037 21 TRP A CA 3 C C . TRP A 1 ? 0.0526 0.0789 0.0354 -0.0005 -0.0049 0.0082 21 TRP A C 4 O O . TRP A 1 ? 0.0558 0.0718 0.0493 -0.0074 0.0011 0.0000 21 TRP A O 5 C CB . TRP A 1 ? 0.0579 0.0843 0.0478 0.0029 -0.0025 0.0024 21 TRP A CB 6 C CG . TRP A 1 ? 0.0724 0.0806 0.0418 -0.0022 0.0022 0.0024 21 TRP A CG 7 C CD1 . TRP A 1 ? 0.0794 0.0915 0.0442 -0.0102 0.0089 -0.0058 21 TRP A CD1 8 C CD2 . TRP A 1 ? 0.0638 0.0856 0.0398 -0.0088 0.0029 0.0007 21 TRP A CD2 9 N NE1 . TRP A 1 ? 0.0740 0.0905 0.0597 -0.0137 0.0067 -0.0093 21 TRP A NE1 10 C CE2 . TRP A 1 ? 0.0722 0.0858 0.0414 -0.0098 0.0006 -0.0069 21 TRP A CE2 11 C CE3 . TRP A 1 ? 0.0635 0.0819 0.0391 -0.0106 0.0007 -0.0015 21 TRP A CE3 12 C CZ2 . TRP A 1 ? 0.0823 0.0826 0.0476 -0.0072 0.0023 -0.0042 21 TRP A CZ2 13 C CZ3 . TRP A 1 ? 0.0776 0.0904 0.0415 -0.0081 0.0099 -0.0065 21 TRP A CZ3 14 C CH2 . TRP A 1 ? 0.0827 0.0827 0.0443 0.0009 0.0058 -0.0042 21 TRP A CH2 15 N N . GLY A 2 ? 0.0579 0.0810 0.0544 -0.0089 0.0039 0.0043 22 GLY A N 16 C CA . GLY A 2 ? 0.0702 0.0791 0.0584 -0.0104 -0.0016 0.0100 22 GLY A CA 17 C C . GLY A 2 ? 0.0659 0.0726 0.0532 -0.0142 0.0010 0.0068 22 GLY A C 18 O O . GLY A 2 ? 0.0602 0.0754 0.0507 -0.0117 -0.0026 0.0077 22 GLY A O 19 N N . ASN A 3 ? 0.0701 0.0723 0.0509 -0.0132 0.0005 0.0025 23 ASN A N 20 C CA . ASN A 3 ? 0.0806 0.0696 0.0548 -0.0017 -0.0029 -0.0023 23 ASN A CA 21 C C . ASN A 3 ? 0.0673 0.0604 0.0461 -0.0027 0.0049 0.0037 23 ASN A C 22 O O . ASN A 3 ? 0.0658 0.0672 0.0604 -0.0005 0.0039 0.0034 23 ASN A O 23 C CB . ASN A 3 ? 0.1152 0.0740 0.0737 0.0034 -0.0018 -0.0047 23 ASN A CB 24 C CG . ASN A 3 ? 0.1112 0.0954 0.0762 0.0116 0.0108 -0.0014 23 ASN A CG 25 O OD1 . ASN A 3 ? 0.1199 0.1148 0.1124 0.0187 0.0298 0.0136 23 ASN A OD1 26 N ND2 . ASN A 3 ? 0.1167 0.1338 0.0991 0.0143 0.0031 0.0248 23 ASN A ND2 27 N N . LEU A 4 ? 0.0620 0.0603 0.0495 -0.0046 0.0046 -0.0023 24 LEU A N 28 C CA . LEU A 4 ? 0.0636 0.0633 0.0452 -0.0015 0.0027 0.0037 24 LEU A CA 29 C C . LEU A 4 ? 0.0629 0.0652 0.0425 -0.0039 0.0020 0.0028 24 LEU A C 30 O O . LEU A 4 ? 0.0687 0.0760 0.0481 -0.0078 -0.0040 0.0046 24 LEU A O 31 C CB . LEU A 4 ? 0.0687 0.0684 0.0589 -0.0041 0.0093 0.0017 24 LEU A CB 32 C CG . LEU A 4 ? 0.0813 0.0875 0.0554 -0.0113 0.0115 0.0008 24 LEU A CG 33 C CD1 . LEU A 4 ? 0.1107 0.0948 0.0658 -0.0128 0.0021 0.0138 24 LEU A CD1 34 C CD2 . LEU A 4 ? 0.0936 0.0887 0.0649 -0.0051 0.0066 0.0028 24 LEU A CD2 35 N N . GLY A 5 ? 0.0598 0.0625 0.0431 -0.0053 0.0032 0.0043 25 GLY A N 36 C CA . GLY A 5 ? 0.0592 0.0618 0.0498 -0.0012 -0.0039 0.0029 25 GLY A CA 37 C C . GLY A 5 ? 0.0619 0.0551 0.0339 -0.0036 -0.0054 0.0010 25 GLY A C 38 O O . GLY A 5 ? 0.0675 0.0660 0.0389 -0.0059 -0.0114 -0.0012 25 GLY A O 39 N N . HIS A 6 ? 0.0521 0.0641 0.0359 -0.0048 -0.0029 -0.0005 26 HIS A N 40 C CA . HIS A 6 ? 0.0528 0.0619 0.0385 -0.0017 -0.0049 0.0049 26 HIS A CA 41 C C . HIS A 6 ? 0.0583 0.0631 0.0348 0.0023 -0.0060 0.0001 26 HIS A C 42 O O . HIS A 6 ? 0.0722 0.0668 0.0476 -0.0049 -0.0059 -0.0032 26 HIS A O 43 C CB . HIS A 6 ? 0.0553 0.0616 0.0432 -0.0025 -0.0016 0.0022 26 HIS A CB 44 C CG . HIS A 6 ? 0.0574 0.0597 0.0352 -0.0021 -0.0011 -0.0011 26 HIS A CG 45 N ND1 . HIS A 6 ? 0.0551 0.0653 0.0441 -0.0074 -0.0029 0.0017 26 HIS A ND1 46 C CD2 . HIS A 6 ? 0.0537 0.0612 0.0363 -0.0098 0.0046 0.0053 26 HIS A CD2 47 C CE1 . HIS A 6 ? 0.0570 0.0594 0.0343 -0.0074 0.0021 0.0038 26 HIS A CE1 48 N NE2 . HIS A 6 ? 0.0496 0.0717 0.0389 -0.0068 -0.0034 0.0067 26 HIS A NE2 49 N N . GLU A 7 ? 0.0558 0.0631 0.0428 0.0032 -0.0056 0.0021 27 GLU A N 50 C CA . GLU A 7 ? 0.0499 0.0714 0.0451 0.0070 -0.0030 0.0008 27 GLU A CA 51 C C . GLU A 7 ? 0.0613 0.0674 0.0423 -0.0031 -0.0029 0.0059 27 GLU A C 52 O O . GLU A 7 ? 0.0662 0.0717 0.0550 -0.0003 -0.0106 0.0028 27 GLU A O 53 C CB . GLU A 7 ? 0.0766 0.0662 0.0630 0.0102 -0.0066 0.0035 27 GLU A CB 54 C CG . GLU A 7 ? 0.0781 0.0827 0.0626 0.0089 -0.0039 -0.0030 27 GLU A CG 55 C CD . GLU A 7 ? 0.0851 0.0817 0.0798 0.0082 0.0031 -0.0099 27 GLU A CD 56 O OE1 . GLU A 7 ? 0.1015 0.0878 0.0958 0.0017 0.0198 -0.0056 27 GLU A OE1 57 O OE2 . GLU A 7 ? 0.1233 0.0851 0.1439 0.0011 0.0209 -0.0273 27 GLU A OE2 58 N N . THR A 8 ? 0.0653 0.0749 0.0382 0.0025 -0.0045 0.0000 28 THR A N 59 C CA . THR A 8 ? 0.0625 0.0712 0.0377 -0.0037 -0.0064 0.0006 28 THR A CA 60 C C . THR A 8 ? 0.0691 0.0676 0.0307 -0.0024 -0.0020 -0.0015 28 THR A C 61 O O . THR A 8 ? 0.0638 0.0761 0.0451 -0.0060 -0.0075 0.0014 28 THR A O 62 C CB . THR A 8 ? 0.0654 0.0767 0.0469 -0.0014 0.0018 0.0064 28 THR A CB 63 O OG1 . THR A 8 ? 0.0885 0.0773 0.0561 -0.0114 0.0094 0.0032 28 THR A OG1 64 C CG2 . THR A 8 ? 0.0722 0.0762 0.0517 -0.0004 -0.0024 0.0016 28 THR A CG2 65 N N . VAL A 9 ? 0.0645 0.0618 0.0369 -0.0034 -0.0023 0.0043 29 VAL A N 66 C CA . VAL A 9 ? 0.0613 0.0636 0.0381 -0.0074 -0.0022 0.0000 29 VAL A CA 67 C C . VAL A 9 ? 0.0617 0.0672 0.0354 -0.0070 -0.0079 0.0073 29 VAL A C 68 O O . VAL A 9 ? 0.0651 0.0735 0.0437 -0.0067 -0.0081 -0.0008 29 VAL A O 69 C CB . VAL A 9 ? 0.0715 0.0677 0.0419 -0.0031 -0.0050 -0.0003 29 VAL A CB 70 C CG1 . VAL A 9 ? 0.0659 0.0713 0.0520 -0.0029 -0.0019 -0.0014 29 VAL A CG1 71 C CG2 . VAL A 9 ? 0.0709 0.0667 0.0523 -0.0007 -0.0002 -0.0007 29 VAL A CG2 72 N N . ALA A 10 ? 0.0576 0.0742 0.0477 -0.0048 -0.0079 -0.0001 30 ALA A N 73 C CA . ALA A 10 ? 0.0582 0.0765 0.0448 -0.0058 0.0049 0.0007 30 ALA A CA 74 C C . ALA A 10 ? 0.0528 0.0699 0.0510 0.0013 0.0000 0.0053 30 ALA A C 75 O O . ALA A 10 ? 0.0587 0.0870 0.0537 -0.0070 -0.0057 0.0064 30 ALA A O 76 C CB . ALA A 10 ? 0.0623 0.0858 0.0583 0.0006 -0.0002 -0.0090 30 ALA A CB 77 N N . TYR A 11 ? 0.0649 0.0721 0.0390 -0.0064 -0.0059 -0.0001 31 TYR A N 78 C CA . TYR A 11 ? 0.0695 0.0737 0.0418 0.0034 -0.0087 0.0074 31 TYR A CA 79 C C . TYR A 11 ? 0.0598 0.0761 0.0516 -0.0010 -0.0086 0.0028 31 TYR A C 80 O O . TYR A 11 ? 0.0596 0.0814 0.0594 -0.0047 -0.0111 0.0060 31 TYR A O 81 C CB . TYR A 11 ? 0.0668 0.0849 0.0558 -0.0016 -0.0051 0.0091 31 TYR A CB 82 C CG . TYR A 11 ? 0.0879 0.0828 0.0413 -0.0097 -0.0086 0.0064 31 TYR A CG 83 C CD1 . TYR A 11 ? 0.0908 0.0792 0.0584 -0.0105 -0.0097 0.0088 31 TYR A CD1 84 C CD2 . TYR A 11 ? 0.0961 0.0860 0.0696 -0.0140 -0.0178 0.0113 31 TYR A CD2 85 C CE1 . TYR A 11 ? 0.1007 0.0847 0.0640 0.0066 -0.0144 0.0184 31 TYR A CE1 86 C CE2 . TYR A 11 ? 0.1339 0.0846 0.0886 -0.0140 -0.0239 0.0186 31 TYR A CE2 87 C CZ . TYR A 11 ? 0.1366 0.0789 0.1018 -0.0113 -0.0286 0.0234 31 TYR A CZ 88 O OH . TYR A 11 ? 0.1595 0.0762 0.1683 -0.0152 -0.0590 0.0284 31 TYR A OH 89 N N . ILE A 12 ? 0.0582 0.0740 0.0429 -0.0015 -0.0058 -0.0018 32 ILE A N 90 C CA . ILE A 12 ? 0.0668 0.0707 0.0486 -0.0011 -0.0011 0.0005 32 ILE A CA 91 C C . ILE A 12 ? 0.0664 0.0631 0.0473 -0.0010 -0.0033 -0.0001 32 ILE A C 92 O O . ILE A 12 ? 0.0711 0.0816 0.0577 -0.0119 -0.0052 -0.0010 32 ILE A O 93 C CB . ILE A 12 ? 0.0676 0.0763 0.0485 0.0004 -0.0004 0.0026 32 ILE A CB 94 C CG1 . ILE A 12 ? 0.0657 0.0745 0.0552 0.0032 -0.0026 0.0052 32 ILE A CG1 95 C CG2 . ILE A 12 ? 0.0627 0.0766 0.0484 -0.0010 -0.0027 0.0030 32 ILE A CG2 96 C CD1 . ILE A 12 ? 0.0683 0.0893 0.0794 0.0071 -0.0034 0.0067 32 ILE A CD1 97 N N . ALA A 13 ? 0.0559 0.0785 0.0477 -0.0036 -0.0011 0.0032 33 ALA A N 98 C CA . ALA A 13 ? 0.0576 0.0655 0.0550 -0.0095 -0.0076 0.0039 33 ALA A CA 99 C C . ALA A 13 ? 0.0621 0.0772 0.0446 -0.0058 -0.0082 0.0041 33 ALA A C 100 O O . ALA A 13 ? 0.0693 0.0793 0.0511 -0.0106 -0.0026 0.0039 33 ALA A O 101 C CB . ALA A 13 ? 0.0542 0.0678 0.0564 0.0008 0.0029 0.0012 33 ALA A CB 102 N N . GLN A 14 ? 0.0600 0.0791 0.0536 -0.0038 -0.0035 0.0104 34 GLN A N 103 C CA . GLN A 14 ? 0.0579 0.0830 0.0537 -0.0023 -0.0043 0.0015 34 GLN A CA 104 C C . GLN A 14 ? 0.0627 0.0931 0.0522 -0.0027 -0.0088 0.0039 34 GLN A C 105 O O . GLN A 14 ? 0.0633 0.1099 0.0656 -0.0013 -0.0116 -0.0077 34 GLN A O 106 C CB . GLN A 14 ? 0.0739 0.0841 0.0549 0.0054 -0.0038 0.0106 34 GLN A CB 107 C CG . GLN A 14 ? 0.0683 0.0883 0.0616 -0.0004 -0.0053 0.0064 34 GLN A CG 108 C CD . GLN A 14 ? 0.0750 0.0866 0.0671 -0.0007 -0.0080 0.0000 34 GLN A CD 109 O OE1 . GLN A 14 ? 0.1146 0.0862 0.0803 -0.0024 -0.0096 -0.0082 34 GLN A OE1 110 N NE2 . GLN A 14 ? 0.1207 0.0939 0.0800 -0.0042 -0.0282 0.0102 34 GLN A NE2 111 N N . SER A 15 ? 0.0692 0.1031 0.0518 0.0039 -0.0054 0.0093 35 SER A N 112 C CA . SER A 15 ? 0.0891 0.1032 0.0522 0.0059 -0.0007 0.0076 35 SER A CA 113 C C . SER A 15 ? 0.0711 0.1147 0.0433 -0.0053 0.0015 0.0000 35 SER A C 114 O O . SER A 15 ? 0.0975 0.1543 0.0567 -0.0224 -0.0125 -0.0077 35 SER A O 115 C CB . SER A 15 ? 0.0983 0.1122 0.0700 0.0103 0.0134 0.0109 35 SER A CB 116 O OG . SER A 15 ? 0.1731 0.1302 0.1168 -0.0003 0.0402 0.0279 35 SER A OG 117 N N . PHE A 16 ? 0.0713 0.1061 0.0474 -0.0023 -0.0012 -0.0026 36 PHE A N 118 C CA . PHE A 16 ? 0.0896 0.1039 0.0663 -0.0033 -0.0046 -0.0043 36 PHE A CA 119 C C . PHE A 16 ? 0.0924 0.1034 0.0655 -0.0143 -0.0055 -0.0195 36 PHE A C 120 O O . PHE A 16 ? 0.1154 0.1202 0.0976 -0.0343 0.0188 -0.0325 36 PHE A O 121 C CB . PHE A 16 ? 0.0922 0.0931 0.0666 -0.0049 0.0033 -0.0020 36 PHE A CB 122 C CG . PHE A 16 ? 0.0832 0.0801 0.0663 0.0024 0.0023 -0.0054 36 PHE A CG 123 C CD1 . PHE A 16 ? 0.0979 0.1148 0.0909 -0.0099 0.0046 -0.0315 36 PHE A CD1 124 C CD2 . PHE A 16 ? 0.0874 0.0787 0.0656 0.0021 -0.0074 0.0055 36 PHE A CD2 125 C CE1 . PHE A 16 ? 0.1127 0.1246 0.1020 -0.0059 0.0135 -0.0384 36 PHE A CE1 126 C CE2 . PHE A 16 ? 0.0923 0.0808 0.0826 -0.0005 0.0045 -0.0037 36 PHE A CE2 127 C CZ . PHE A 16 ? 0.0977 0.0955 0.0860 0.0081 0.0077 -0.0129 36 PHE A CZ 128 N N . VAL A 17 ? 0.0629 0.1056 0.0571 -0.0109 0.0036 -0.0097 37 VAL A N 129 C CA . VAL A 17 ? 0.0648 0.0963 0.0523 0.0007 0.0020 0.0012 37 VAL A CA 130 C C . VAL A 17 ? 0.0869 0.1246 0.0557 -0.0273 -0.0088 -0.0069 37 VAL A C 131 O O . VAL A 17 ? 0.0857 0.1865 0.0580 -0.0442 -0.0113 0.0125 37 VAL A O 132 C CB . VAL A 17 ? 0.0641 0.0947 0.0579 0.0002 -0.0033 -0.0008 37 VAL A CB 133 C CG1 . VAL A 17 ? 0.0738 0.0862 0.0558 0.0006 -0.0040 -0.0008 37 VAL A CG1 134 C CG2 . VAL A 17 ? 0.0762 0.1009 0.0601 0.0038 -0.0073 0.0040 37 VAL A CG2 135 N N . ALA A 18 ? 0.0775 0.1319 0.0621 -0.0252 -0.0037 -0.0099 38 ALA A N 136 C CA . ALA A 18 ? 0.0745 0.1437 0.0864 -0.0264 -0.0033 -0.0178 38 ALA A CA 137 C C . ALA A 18 ? 0.0899 0.1337 0.0683 -0.0274 -0.0224 -0.0022 38 ALA A C 138 O O . ALA A 18 ? 0.0832 0.1313 0.0608 -0.0221 -0.0200 0.0024 38 ALA A O 139 C CB . ALA A 18 ? 0.0844 0.1361 0.1065 -0.0258 -0.0024 -0.0190 38 ALA A CB 140 N N . SER A 19 ? 0.1015 0.1495 0.0833 -0.0302 -0.0355 -0.0039 39 SER A N 141 C CA . SER A 19 ? 0.1198 0.1363 0.0760 -0.0272 -0.0316 0.0037 39 SER A CA 142 C C . SER A 19 ? 0.0773 0.1322 0.0793 -0.0188 -0.0364 0.0162 39 SER A C 143 O O . SER A 19 ? 0.0889 0.1330 0.0865 -0.0144 -0.0343 0.0175 39 SER A O 144 C CB A SER A 19 ? 0.1211 0.1862 0.1055 -0.0161 -0.0450 -0.0001 39 SER A CB 145 C CB B SER A 19 ? 0.1031 0.1184 0.0920 -0.0122 -0.0283 0.0043 39 SER A CB 146 O OG A SER A 19 ? 0.1573 0.2102 0.1032 0.0096 -0.0509 -0.0210 39 SER A OG 147 O OG B SER A 19 ? 0.1034 0.1354 0.0895 -0.0170 -0.0372 0.0214 39 SER A OG 148 N N . SER A 20 ? 0.0675 0.1330 0.1041 -0.0198 -0.0225 0.0108 40 SER A N 149 C CA . SER A 20 ? 0.0720 0.1268 0.1165 -0.0106 -0.0161 0.0052 40 SER A CA 150 C C . SER A 20 ? 0.0598 0.1164 0.0855 -0.0081 0.0009 0.0239 40 SER A C 151 O O . SER A 20 ? 0.0486 0.1446 0.1122 -0.0036 0.0022 -0.0019 40 SER A O 152 C CB A SER A 20 ? 0.1062 0.1420 0.1323 -0.0218 -0.0001 0.0163 40 SER A CB 153 C CB B SER A 20 ? 0.0907 0.1291 0.1334 -0.0167 0.0007 -0.0042 40 SER A CB 154 O OG A SER A 20 ? 0.1611 0.1170 0.1393 -0.0206 -0.0086 0.0422 40 SER A OG 155 O OG B SER A 20 ? 0.0906 0.1677 0.1762 -0.0094 -0.0137 -0.0340 40 SER A OG 156 N N . THR A 21 ? 0.0574 0.1155 0.0803 -0.0060 -0.0079 0.0042 41 THR A N 157 C CA . THR A 21 ? 0.0607 0.1148 0.0664 -0.0027 -0.0044 0.0110 41 THR A CA 158 C C . THR A 21 ? 0.0350 0.1154 0.0550 0.0016 -0.0070 0.0185 41 THR A C 159 O O . THR A 21 ? 0.0565 0.1150 0.0545 0.0005 -0.0046 0.0178 41 THR A O 160 C CB . THR A 21 ? 0.0757 0.1065 0.0650 0.0034 -0.0106 0.0078 41 THR A CB 161 O OG1 . THR A 21 ? 0.0881 0.1098 0.0845 -0.0062 -0.0097 0.0050 41 THR A OG1 162 C CG2 . THR A 21 ? 0.0623 0.0975 0.0684 0.0035 -0.0053 0.0046 41 THR A CG2 163 N N . GLU A 22 ? 0.0566 0.1083 0.0551 -0.0147 -0.0056 0.0164 42 GLU A N 164 C CA . GLU A 22 ? 0.0605 0.1086 0.0543 -0.0071 -0.0023 0.0165 42 GLU A CA 165 C C . GLU A 22 ? 0.0697 0.1135 0.0475 -0.0037 -0.0075 0.0151 42 GLU A C 166 O O . GLU A 22 ? 0.0711 0.1144 0.0656 -0.0028 -0.0040 0.0072 42 GLU A O 167 C CB . GLU A 22 ? 0.0778 0.1182 0.0581 -0.0072 -0.0124 0.0235 42 GLU A CB 168 C CG . GLU A 22 ? 0.0867 0.1187 0.0662 0.0034 -0.0131 0.0229 42 GLU A CG 169 C CD . GLU A 22 ? 0.1063 0.1382 0.0706 0.0102 -0.0113 0.0292 42 GLU A CD 170 O OE1 . GLU A 22 ? 0.1593 0.1679 0.0674 0.0186 -0.0023 0.0158 42 GLU A OE1 171 O OE2 . GLU A 22 ? 0.1844 0.1527 0.0750 0.0152 -0.0092 0.0469 42 GLU A OE2 172 N N . SER A 23 ? 0.0703 0.1107 0.0696 -0.0046 -0.0116 0.0112 43 SER A N 173 C CA A SER A 23 ? 0.0753 0.1104 0.0794 0.0052 -0.0168 0.0084 43 SER A CA 174 C CA B SER A 23 ? 0.0733 0.0999 0.0787 -0.0047 -0.0084 0.0115 43 SER A CA 175 C C . SER A 23 ? 0.0538 0.1150 0.0780 -0.0005 -0.0047 0.0115 43 SER A C 176 O O . SER A 23 ? 0.0672 0.1191 0.0827 0.0021 -0.0040 0.0134 43 SER A O 177 C CB A SER A 23 ? 0.0787 0.1315 0.1100 -0.0028 -0.0186 0.0013 43 SER A CB 178 C CB B SER A 23 ? 0.0689 0.1123 0.0861 -0.0013 -0.0049 0.0036 43 SER A CB 179 O OG A SER A 23 ? 0.0895 0.2198 0.1148 0.0078 -0.0263 0.0034 43 SER A OG 180 O OG B SER A 23 ? 0.0711 0.1113 0.1037 0.0056 0.0128 -0.0036 43 SER A OG 181 N N . PHE A 24 ? 0.0645 0.1106 0.0709 -0.0082 -0.0078 0.0077 44 PHE A N 182 C CA . PHE A 24 ? 0.0745 0.1141 0.0728 0.0047 -0.0013 0.0156 44 PHE A CA 183 C C . PHE A 24 ? 0.0659 0.1050 0.0643 0.0077 0.0050 0.0186 44 PHE A C 184 O O . PHE A 24 ? 0.0596 0.1198 0.0675 0.0004 0.0007 0.0116 44 PHE A O 185 C CB . PHE A 24 ? 0.0809 0.1049 0.0743 -0.0075 0.0090 0.0097 44 PHE A CB 186 C CG . PHE A 24 ? 0.0862 0.1032 0.0741 0.0018 0.0044 0.0054 44 PHE A CG 187 C CD1 . PHE A 24 ? 0.1019 0.1023 0.0834 0.0063 0.0108 0.0207 44 PHE A CD1 188 C CD2 . PHE A 24 ? 0.0823 0.1161 0.0821 0.0103 0.0144 0.0178 44 PHE A CD2 189 C CE1 . PHE A 24 ? 0.1284 0.1052 0.0816 0.0143 0.0216 0.0210 44 PHE A CE1 190 C CE2 . PHE A 24 ? 0.0946 0.1183 0.0829 0.0152 0.0023 0.0121 44 PHE A CE2 191 C CZ . PHE A 24 ? 0.1281 0.1006 0.0831 0.0170 0.0203 0.0073 44 PHE A CZ 192 N N . CYS A 25 ? 0.0581 0.1048 0.0621 0.0009 0.0013 0.0113 45 CYS A N 193 C CA . CYS A 25 ? 0.0664 0.1097 0.0643 -0.0023 -0.0041 0.0098 45 CYS A CA 194 C C . CYS A 25 ? 0.0665 0.1089 0.0512 -0.0049 -0.0016 0.0127 45 CYS A C 195 O O . CYS A 25 ? 0.0687 0.1122 0.0659 -0.0040 -0.0125 0.0089 45 CYS A O 196 C CB . CYS A 25 ? 0.0684 0.1190 0.0729 -0.0041 -0.0038 -0.0049 45 CYS A CB 197 S SG . CYS A 25 ? 0.0626 0.1337 0.0873 0.0095 -0.0128 -0.0061 45 CYS A SG 198 N N . GLN A 26 ? 0.0799 0.1020 0.0599 0.0049 -0.0056 0.0176 46 GLN A N 199 C CA . GLN A 26 ? 0.0886 0.1026 0.0775 0.0009 -0.0006 0.0164 46 GLN A CA 200 C C . GLN A 26 ? 0.0999 0.1005 0.0707 0.0054 -0.0024 0.0220 46 GLN A C 201 O O . GLN A 26 ? 0.1026 0.1053 0.1017 0.0073 0.0055 0.0102 46 GLN A O 202 C CB . GLN A 26 ? 0.0698 0.1111 0.0826 0.0033 -0.0010 0.0224 46 GLN A CB 203 C CG . GLN A 26 ? 0.0754 0.1197 0.0794 -0.0004 0.0017 0.0274 46 GLN A CG 204 C CD . GLN A 26 ? 0.1008 0.1508 0.0838 -0.0094 -0.0083 0.0372 46 GLN A CD 205 O OE1 . GLN A 26 ? 0.1034 0.1995 0.0980 0.0086 -0.0331 0.0298 46 GLN A OE1 206 N NE2 . GLN A 26 ? 0.1259 0.2085 0.0932 -0.0277 0.0034 0.0320 46 GLN A NE2 207 N N . ASN A 27 ? 0.0772 0.1034 0.0800 0.0089 -0.0007 0.0079 47 ASN A N 208 C CA . ASN A 27 ? 0.0924 0.1068 0.0903 0.0218 0.0072 0.0099 47 ASN A CA 209 C C . ASN A 27 ? 0.0894 0.1061 0.0971 0.0182 0.0034 0.0012 47 ASN A C 210 O O . ASN A 27 ? 0.1265 0.1444 0.1087 0.0500 -0.0011 -0.0163 47 ASN A O 211 C CB . ASN A 27 ? 0.0799 0.1236 0.1051 0.0149 -0.0009 0.0144 47 ASN A CB 212 C CG . ASN A 27 ? 0.1161 0.1214 0.1063 0.0205 0.0154 0.0196 47 ASN A CG 213 O OD1 . ASN A 27 ? 0.0946 0.1647 0.1533 0.0337 0.0266 0.0395 47 ASN A OD1 214 N ND2 . ASN A 27 ? 0.1143 0.1340 0.0979 0.0100 0.0083 0.0180 47 ASN A ND2 215 N N . ILE A 28 ? 0.0710 0.1113 0.0744 0.0085 0.0006 0.0028 48 ILE A N 216 C CA . ILE A 28 ? 0.0894 0.1107 0.0742 0.0010 -0.0020 0.0079 48 ILE A CA 217 C C . ILE A 28 ? 0.0810 0.1135 0.0765 0.0033 0.0034 0.0005 48 ILE A C 218 O O . ILE A 28 ? 0.1096 0.1282 0.0935 -0.0024 0.0102 -0.0122 48 ILE A O 219 C CB . ILE A 28 ? 0.0805 0.1155 0.0789 0.0037 -0.0051 0.0029 48 ILE A CB 220 C CG1 . ILE A 28 ? 0.0833 0.1295 0.0863 -0.0012 -0.0043 0.0145 48 ILE A CG1 221 C CG2 . ILE A 28 ? 0.0735 0.1286 0.0867 -0.0021 -0.0040 -0.0023 48 ILE A CG2 222 C CD1 . ILE A 28 ? 0.1159 0.1235 0.1074 -0.0010 -0.0152 0.0182 48 ILE A CD1 223 N N . LEU A 29 ? 0.0987 0.1053 0.0777 -0.0018 0.0056 0.0032 49 LEU A N 224 C CA . LEU A 29 ? 0.1015 0.1203 0.0977 -0.0101 0.0010 0.0079 49 LEU A CA 225 C C . LEU A 29 ? 0.1185 0.1183 0.1265 -0.0046 0.0092 0.0058 49 LEU A C 226 O O . LEU A 29 ? 0.1416 0.1211 0.1711 -0.0090 -0.0059 0.0047 49 LEU A O 227 C CB . LEU A 29 ? 0.1155 0.1162 0.1014 -0.0170 0.0099 0.0066 49 LEU A CB 228 C CG . LEU A 29 ? 0.0955 0.1226 0.0983 -0.0117 0.0050 -0.0132 49 LEU A CG 229 C CD1 . LEU A 29 ? 0.1523 0.1409 0.0994 0.0022 0.0224 -0.0086 49 LEU A CD1 230 C CD2 . LEU A 29 ? 0.0820 0.1430 0.1315 0.0001 -0.0080 -0.0265 49 LEU A CD2 231 N N . GLY A 30 ? 0.1136 0.1256 0.1374 0.0101 0.0202 0.0166 50 GLY A N 232 C CA . GLY A 30 ? 0.1357 0.1553 0.1803 0.0390 0.0318 0.0381 50 GLY A CA 233 C C . GLY A 30 ? 0.1570 0.1335 0.1979 0.0288 0.0286 0.0503 50 GLY A C 234 O O . GLY A 30 ? 0.2022 0.1340 0.2618 0.0360 0.0574 0.0414 50 GLY A O 235 N N . ASP A 31 ? 0.1490 0.1494 0.1826 0.0093 0.0354 0.0463 51 ASP A N 236 C CA . ASP A 31 ? 0.1228 0.1474 0.1658 0.0184 0.0247 0.0327 51 ASP A CA 237 C C . ASP A 31 ? 0.1020 0.1515 0.1594 -0.0107 0.0099 0.0486 51 ASP A C 238 O O . ASP A 31 ? 0.1184 0.1544 0.1541 -0.0133 -0.0086 0.0441 51 ASP A O 239 C CB . ASP A 31 ? 0.1259 0.1462 0.1671 0.0003 0.0140 0.0030 51 ASP A CB 240 C CG . ASP A 31 ? 0.1445 0.1464 0.1572 -0.0127 0.0067 0.0032 51 ASP A CG 241 O OD1 . ASP A 31 ? 0.1736 0.2603 0.1749 -0.0473 -0.0154 0.0443 51 ASP A OD1 242 O OD2 . ASP A 31 ? 0.1399 0.1536 0.2092 0.0161 0.0026 0.0214 51 ASP A OD2 243 N N . ASP A 32 ? 0.1654 0.1707 0.1781 -0.0228 -0.0129 0.0666 52 ASP A N 244 C CA A ASP A 32 ? 0.1715 0.2157 0.1962 -0.0245 -0.0541 0.0466 52 ASP A CA 245 C CA B ASP A 32 ? 0.1964 0.2142 0.1986 -0.0237 -0.0443 0.0449 52 ASP A CA 246 C C . ASP A 32 ? 0.1835 0.1796 0.1652 -0.0186 -0.0726 0.0406 52 ASP A C 247 O O . ASP A 32 ? 0.2288 0.2096 0.1689 -0.0277 -0.0949 0.0565 52 ASP A O 248 C CB A ASP A 32 ? 0.1624 0.2410 0.2219 -0.0269 -0.0411 0.0181 52 ASP A CB 249 C CB B ASP A 32 ? 0.1940 0.2746 0.2373 -0.0403 -0.0429 0.0228 52 ASP A CB 250 C CG A ASP A 32 ? 0.1468 0.2667 0.3013 -0.0058 -0.0637 0.0244 52 ASP A CG 251 C CG B ASP A 32 ? 0.2419 0.2746 0.2788 -0.0405 -0.0359 0.0247 52 ASP A CG 252 O OD1 A ASP A 32 ? 0.0992 0.2626 0.2727 0.0080 -0.0704 0.0375 52 ASP A OD1 253 O OD1 B ASP A 32 ? 0.2381 0.2952 0.3288 -0.0489 -0.0087 0.0691 52 ASP A OD1 254 O OD2 A ASP A 32 ? 0.1456 0.3234 0.3518 -0.0354 -0.0708 0.0201 52 ASP A OD2 255 O OD2 B ASP A 32 ? 0.2639 0.3737 0.2950 -0.0608 -0.0300 -0.0195 52 ASP A OD2 256 N N . SER A 33 ? 0.1572 0.1380 0.1473 -0.0001 -0.0396 0.0423 53 SER A N 257 C CA . SER A 33 ? 0.1914 0.1635 0.1548 -0.0067 -0.0443 0.0388 53 SER A CA 258 C C . SER A 33 ? 0.1973 0.1342 0.1303 0.0188 -0.0638 0.0165 53 SER A C 259 O O . SER A 33 ? 0.2039 0.1319 0.1585 0.0205 -0.0768 0.0185 53 SER A O 260 C CB . SER A 33 ? 0.1492 0.1194 0.1560 0.0124 -0.0104 0.0243 53 SER A CB 261 O OG . SER A 33 ? 0.1328 0.1282 0.1463 0.0031 -0.0155 0.0087 53 SER A OG 262 N N . THR A 34 ? 0.1724 0.1702 0.1294 0.0377 -0.0711 0.0092 54 THR A N 263 C CA A THR A 34 ? 0.2041 0.1533 0.0840 0.0264 -0.0643 0.0083 54 THR A CA 264 C CA B THR A 34 ? 0.1852 0.1474 0.1271 0.0195 -0.0709 0.0025 54 THR A CA 265 C C . THR A 34 ? 0.1679 0.1285 0.0826 0.0190 -0.0417 0.0083 54 THR A C 266 O O . THR A 34 ? 0.2030 0.1146 0.0939 0.0268 -0.0302 0.0138 54 THR A O 267 C CB A THR A 34 ? 0.2071 0.1423 0.0955 0.0378 -0.0436 0.0188 54 THR A CB 268 C CB B THR A 34 ? 0.1450 0.1455 0.1284 -0.0005 -0.0446 0.0062 54 THR A CB 269 O OG1 A THR A 34 ? 0.2447 0.1513 0.1120 0.0232 -0.0385 0.0230 54 THR A OG1 270 O OG1 B THR A 34 ? 0.1821 0.1662 0.1511 -0.0285 -0.0507 0.0306 54 THR A OG1 271 C CG2 A THR A 34 ? 0.1876 0.1641 0.0981 0.0242 -0.0422 0.0147 54 THR A CG2 272 C CG2 B THR A 34 ? 0.1455 0.1622 0.1382 -0.0067 -0.0447 0.0031 54 THR A CG2 273 N N . SER A 35 ? 0.1532 0.1082 0.1007 0.0284 -0.0477 0.0014 55 SER A N 274 C CA . SER A 35 ? 0.1265 0.0902 0.0943 0.0119 -0.0328 0.0000 55 SER A CA 275 C C . SER A 35 ? 0.0964 0.0864 0.0914 0.0154 -0.0294 -0.0065 55 SER A C 276 O O . SER A 35 ? 0.1100 0.0816 0.0920 0.0004 -0.0331 0.0014 55 SER A O 277 C CB . SER A 35 ? 0.1556 0.0961 0.1244 0.0004 -0.0180 0.0166 55 SER A CB 278 O OG . SER A 35 ? 0.1772 0.1112 0.1352 -0.0005 -0.0268 0.0323 55 SER A OG 279 N N . TYR A 36 ? 0.0965 0.0976 0.0940 0.0156 -0.0271 -0.0063 56 TYR A N 280 C CA . TYR A 36 ? 0.0895 0.1031 0.0885 0.0131 -0.0274 -0.0126 56 TYR A CA 281 C C . TYR A 36 ? 0.0961 0.0800 0.0821 0.0108 -0.0217 -0.0140 56 TYR A C 282 O O . TYR A 36 ? 0.1141 0.1039 0.0886 0.0407 -0.0211 -0.0246 56 TYR A O 283 C CB . TYR A 36 ? 0.0862 0.1134 0.0971 0.0138 -0.0211 -0.0133 56 TYR A CB 284 C CG . TYR A 36 ? 0.0676 0.1021 0.0939 0.0108 -0.0206 0.0010 56 TYR A CG 285 C CD1 . TYR A 36 ? 0.0898 0.1078 0.0901 0.0062 -0.0198 0.0122 56 TYR A CD1 286 C CD2 . TYR A 36 ? 0.0605 0.1172 0.0784 -0.0021 -0.0081 0.0004 56 TYR A CD2 287 C CE1 . TYR A 36 ? 0.0999 0.1070 0.0757 0.0011 -0.0146 0.0146 56 TYR A CE1 288 C CE2 . TYR A 36 ? 0.0647 0.1058 0.0655 -0.0020 -0.0084 0.0164 56 TYR A CE2 289 C CZ . TYR A 36 ? 0.0613 0.1016 0.0687 0.0025 -0.0011 0.0080 56 TYR A CZ 290 O OH . TYR A 36 ? 0.0882 0.0988 0.0832 -0.0026 -0.0092 0.0086 56 TYR A OH 291 N N . LEU A 37 ? 0.0662 0.0807 0.0721 0.0013 -0.0109 -0.0042 57 LEU A N 292 C CA . LEU A 37 ? 0.0844 0.0766 0.0630 0.0066 -0.0112 0.0011 57 LEU A CA 293 C C . LEU A 37 ? 0.0814 0.0771 0.0566 0.0064 -0.0135 0.0032 57 LEU A C 294 O O . LEU A 37 ? 0.0772 0.0836 0.0611 0.0038 -0.0155 0.0024 57 LEU A O 295 C CB . LEU A 37 ? 0.0745 0.0761 0.0642 0.0095 0.0011 0.0050 57 LEU A CB 296 C CG . LEU A 37 ? 0.0813 0.0858 0.0646 0.0010 -0.0028 0.0052 57 LEU A CG 297 C CD1 . LEU A 37 ? 0.1010 0.0843 0.0787 -0.0036 0.0003 0.0037 57 LEU A CD1 298 C CD2 . LEU A 37 ? 0.0770 0.0895 0.0713 0.0028 0.0024 0.0019 57 LEU A CD2 299 N N . ALA A 38 ? 0.0785 0.0763 0.0642 0.0020 -0.0161 0.0087 58 ALA A N 300 C CA . ALA A 38 ? 0.0817 0.0794 0.0713 -0.0020 -0.0143 0.0081 58 ALA A CA 301 C C . ALA A 38 ? 0.0939 0.0892 0.0493 -0.0129 -0.0200 0.0125 58 ALA A C 302 O O . ALA A 38 ? 0.0955 0.1148 0.0857 -0.0189 -0.0294 0.0025 58 ALA A O 303 C CB . ALA A 38 ? 0.1010 0.1026 0.0694 -0.0121 -0.0188 0.0090 58 ALA A CB 304 N N . ASN A 39 ? 0.0949 0.0747 0.0766 -0.0096 -0.0257 0.0131 59 ASN A N 305 C CA . ASN A 39 ? 0.1156 0.0692 0.0873 -0.0011 -0.0387 0.0132 59 ASN A CA 306 C C . ASN A 39 ? 0.0870 0.0740 0.0769 0.0021 -0.0134 -0.0002 59 ASN A C 307 O O . ASN A 39 ? 0.1334 0.0882 0.0990 0.0147 -0.0283 -0.0178 59 ASN A O 308 C CB . ASN A 39 ? 0.1204 0.0861 0.1032 0.0131 -0.0242 0.0108 59 ASN A CB 309 C CG . ASN A 39 ? 0.1155 0.1075 0.1132 0.0073 -0.0213 0.0253 59 ASN A CG 310 O OD1 . ASN A 39 ? 0.1253 0.1356 0.1376 -0.0045 -0.0150 0.0417 59 ASN A OD1 311 N ND2 . ASN A 39 ? 0.1204 0.1246 0.1223 0.0197 -0.0278 0.0086 59 ASN A ND2 312 N N . VAL A 40 ? 0.0820 0.0771 0.0713 0.0059 -0.0186 0.0054 60 VAL A N 313 C CA . VAL A 40 ? 0.0843 0.0888 0.0670 0.0131 -0.0030 0.0026 60 VAL A CA 314 C C . VAL A 40 ? 0.0712 0.0755 0.0581 0.0026 -0.0092 -0.0019 60 VAL A C 315 O O . VAL A 40 ? 0.0813 0.0967 0.0607 0.0016 -0.0006 0.0092 60 VAL A O 316 C CB . VAL A 40 ? 0.0855 0.1268 0.0848 0.0104 0.0099 0.0016 60 VAL A CB 317 C CG1 . VAL A 40 ? 0.0969 0.1573 0.1307 0.0294 0.0148 -0.0103 60 VAL A CG1 318 C CG2 . VAL A 40 ? 0.0835 0.1361 0.0969 -0.0020 -0.0065 0.0033 60 VAL A CG2 319 N N . ALA A 41 ? 0.0724 0.0851 0.0609 0.0123 -0.0089 -0.0001 61 ALA A N 320 C CA . ALA A 41 ? 0.0695 0.0762 0.0683 0.0081 -0.0159 0.0115 61 ALA A CA 321 C C . ALA A 41 ? 0.0768 0.0790 0.0456 0.0060 -0.0089 0.0072 61 ALA A C 322 O O . ALA A 41 ? 0.0795 0.0891 0.0566 0.0060 -0.0147 0.0152 61 ALA A O 323 C CB . ALA A 41 ? 0.0996 0.1178 0.0706 0.0184 -0.0247 -0.0071 61 ALA A CB 324 N N A THR A 42 ? 0.0819 0.0862 0.0702 -0.0071 -0.0172 0.0120 62 THR A N 325 N N B THR A 42 ? 0.0840 0.0875 0.0771 -0.0081 -0.0159 0.0126 62 THR A N 326 C CA A THR A 42 ? 0.0850 0.0936 0.0712 -0.0097 -0.0253 0.0207 62 THR A CA 327 C CA B THR A 42 ? 0.0899 0.1041 0.0817 -0.0092 -0.0271 0.0214 62 THR A CA 328 C C A THR A 42 ? 0.0899 0.0896 0.0720 -0.0224 -0.0252 0.0236 62 THR A C 329 C C B THR A 42 ? 0.0883 0.0890 0.0786 -0.0242 -0.0256 0.0288 62 THR A C 330 O O A THR A 42 ? 0.1000 0.1266 0.0773 -0.0439 -0.0294 0.0295 62 THR A O 331 O O B THR A 42 ? 0.1047 0.1350 0.0725 -0.0354 -0.0304 0.0391 62 THR A O 332 C CB A THR A 42 ? 0.0976 0.0903 0.0453 -0.0101 -0.0162 0.0046 62 THR A CB 333 C CB B THR A 42 ? 0.1200 0.1394 0.0935 -0.0329 -0.0013 0.0107 62 THR A CB 334 O OG1 A THR A 42 ? 0.0850 0.1071 0.0687 -0.0009 0.0072 -0.0088 62 THR A OG1 335 O OG1 B THR A 42 ? 0.1876 0.1570 0.1512 -0.0194 -0.0175 0.0195 62 THR A OG1 336 C CG2 A THR A 42 ? 0.0913 0.0800 0.0572 -0.0089 -0.0137 0.0013 62 THR A CG2 337 C CG2 B THR A 42 ? 0.0988 0.1135 0.1078 0.0005 0.0021 0.0126 62 THR A CG2 338 N N . TRP A 43 ? 0.0963 0.0860 0.0799 -0.0079 -0.0196 0.0148 63 TRP A N 339 C CA . TRP A 43 ? 0.0926 0.0704 0.0837 -0.0047 -0.0320 0.0072 63 TRP A CA 340 C C . TRP A 43 ? 0.0644 0.0639 0.0695 -0.0026 -0.0156 0.0000 63 TRP A C 341 O O . TRP A 43 ? 0.0980 0.0688 0.0804 0.0056 -0.0291 -0.0088 63 TRP A O 342 C CB . TRP A 43 ? 0.0941 0.0802 0.0964 0.0047 -0.0341 -0.0071 63 TRP A CB 343 C CG . TRP A 43 ? 0.1023 0.0939 0.1129 0.0240 -0.0396 -0.0422 63 TRP A CG 344 C CD1 . TRP A 43 ? 0.1451 0.1090 0.1575 0.0302 -0.0388 -0.0674 63 TRP A CD1 345 C CD2 . TRP A 43 ? 0.0584 0.1209 0.0986 0.0123 -0.0213 -0.0499 63 TRP A CD2 346 N NE1 . TRP A 43 ? 0.1413 0.1730 0.2150 0.0102 -0.0292 -0.0963 63 TRP A NE1 347 C CE2 . TRP A 43 ? 0.0917 0.1660 0.1078 0.0142 -0.0210 -0.0729 63 TRP A CE2 348 C CE3 . TRP A 43 ? 0.0618 0.1240 0.0871 -0.0027 -0.0099 -0.0264 63 TRP A CE3 349 C CZ2 . TRP A 43 ? 0.0738 0.2260 0.1209 -0.0151 -0.0056 -0.0746 63 TRP A CZ2 350 C CZ3 . TRP A 43 ? 0.0635 0.1326 0.0960 0.0080 -0.0070 -0.0150 63 TRP A CZ3 351 C CH2 . TRP A 43 ? 0.0786 0.2023 0.1004 -0.0101 -0.0010 -0.0425 63 TRP A CH2 352 N N . ALA A 44 ? 0.0646 0.0650 0.0578 0.0042 -0.0147 0.0022 64 ALA A N 353 C CA . ALA A 44 ? 0.0640 0.0660 0.0462 0.0026 0.0002 0.0021 64 ALA A CA 354 C C . ALA A 44 ? 0.0679 0.0588 0.0468 0.0033 -0.0037 -0.0015 64 ALA A C 355 O O . ALA A 44 ? 0.0685 0.0620 0.0487 0.0013 -0.0050 -0.0039 64 ALA A O 356 C CB . ALA A 44 ? 0.0579 0.0666 0.0521 -0.0012 -0.0009 0.0049 64 ALA A CB 357 N N . ASP A 45 ? 0.0639 0.0719 0.0493 -0.0033 -0.0073 0.0015 65 ASP A N 358 C CA . ASP A 45 ? 0.0669 0.0757 0.0547 -0.0018 -0.0120 -0.0026 65 ASP A CA 359 C C . ASP A 45 ? 0.0802 0.0729 0.0557 -0.0008 -0.0111 0.0019 65 ASP A C 360 O O . ASP A 45 ? 0.1116 0.0836 0.0996 0.0016 -0.0431 -0.0077 65 ASP A O 361 C CB . ASP A 45 ? 0.0681 0.0777 0.0606 -0.0048 -0.0049 0.0038 65 ASP A CB 362 C CG . ASP A 45 ? 0.0592 0.0830 0.0469 0.0012 -0.0054 0.0023 65 ASP A CG 363 O OD1 . ASP A 45 ? 0.0673 0.0748 0.0509 0.0022 -0.0067 0.0024 65 ASP A OD1 364 O OD2 . ASP A 45 ? 0.0763 0.1159 0.0547 0.0056 0.0026 -0.0085 65 ASP A OD2 365 N N A THR A 46 ? 0.0866 0.0681 0.0785 -0.0033 -0.0142 0.0127 66 THR A N 366 N N B THR A 46 ? 0.0901 0.0699 0.0846 -0.0007 -0.0146 0.0119 66 THR A N 367 C CA A THR A 46 ? 0.0955 0.0760 0.1273 0.0055 -0.0071 0.0004 66 THR A CA 368 C CA B THR A 46 ? 0.0976 0.0717 0.1191 0.0064 -0.0163 0.0038 66 THR A CA 369 C C A THR A 46 ? 0.0768 0.0599 0.1297 0.0042 -0.0139 -0.0317 66 THR A C 370 C C B THR A 46 ? 0.0736 0.0678 0.1240 0.0043 -0.0154 -0.0211 66 THR A C 371 O O A THR A 46 ? 0.0897 0.0925 0.1602 -0.0049 -0.0140 -0.0601 66 THR A O 372 O O B THR A 46 ? 0.0865 0.0766 0.1574 0.0009 -0.0285 -0.0381 66 THR A O 373 C CB A THR A 46 ? 0.1237 0.0951 0.0870 -0.0044 0.0060 0.0082 66 THR A CB 374 C CB B THR A 46 ? 0.1411 0.0823 0.1380 0.0159 -0.0171 0.0236 66 THR A CB 375 O OG1 A THR A 46 ? 0.1689 0.0964 0.0864 0.0168 0.0082 -0.0046 66 THR A OG1 376 O OG1 B THR A 46 ? 0.1378 0.0783 0.1288 0.0299 -0.0621 0.0130 66 THR A OG1 377 C CG2 A THR A 46 ? 0.1307 0.0933 0.1212 -0.0006 -0.0053 0.0107 66 THR A CG2 378 C CG2 B THR A 46 ? 0.1691 0.1241 0.1705 0.0188 -0.0166 0.0269 66 THR A CG2 379 N N . TYR A 47 ? 0.0709 0.0686 0.1072 0.0059 -0.0198 -0.0196 67 TYR A N 380 C CA . TYR A 47 ? 0.0767 0.0726 0.1029 0.0048 -0.0187 -0.0228 67 TYR A CA 381 C C . TYR A 47 ? 0.0812 0.0602 0.0871 0.0010 -0.0060 -0.0235 67 TYR A C 382 O O . TYR A 47 ? 0.0671 0.0881 0.1017 0.0020 0.0072 -0.0401 67 TYR A O 383 C CB . TYR A 47 ? 0.0689 0.0976 0.0938 0.0039 -0.0173 -0.0303 67 TYR A CB 384 C CG . TYR A 47 ? 0.0774 0.0941 0.0937 0.0020 -0.0172 -0.0309 67 TYR A CG 385 C CD1 . TYR A 47 ? 0.0819 0.1051 0.1189 0.0147 0.0007 -0.0241 67 TYR A CD1 386 C CD2 . TYR A 47 ? 0.0821 0.1026 0.1062 0.0012 -0.0338 -0.0250 67 TYR A CD2 387 C CE1 . TYR A 47 ? 0.1119 0.1305 0.1015 0.0078 -0.0036 -0.0270 67 TYR A CE1 388 C CE2 . TYR A 47 ? 0.1354 0.1001 0.0934 -0.0193 -0.0375 -0.0141 67 TYR A CE2 389 C CZ . TYR A 47 ? 0.0942 0.1455 0.1052 -0.0133 -0.0178 -0.0089 67 TYR A CZ 390 O OH . TYR A 47 ? 0.1280 0.2158 0.1015 -0.0144 -0.0252 0.0155 67 TYR A OH 391 N N . LYS A 48 ? 0.0733 0.0661 0.0653 -0.0017 0.0011 -0.0145 68 LYS A N 392 C CA . LYS A 48 ? 0.0821 0.0562 0.0531 -0.0122 0.0084 -0.0085 68 LYS A CA 393 C C . LYS A 48 ? 0.0844 0.0540 0.0394 -0.0060 0.0086 -0.0074 68 LYS A C 394 O O . LYS A 48 ? 0.1138 0.0748 0.0429 -0.0165 0.0007 0.0001 68 LYS A O 395 C CB . LYS A 48 ? 0.0675 0.0578 0.0555 -0.0037 0.0015 -0.0021 68 LYS A CB 396 C CG . LYS A 48 ? 0.0697 0.0613 0.0458 -0.0010 0.0003 -0.0022 68 LYS A CG 397 C CD . LYS A 48 ? 0.0726 0.0652 0.0491 0.0037 -0.0031 -0.0060 68 LYS A CD 398 C CE . LYS A 48 ? 0.0744 0.0695 0.0526 -0.0009 -0.0034 -0.0105 68 LYS A CE 399 N NZ . LYS A 48 ? 0.0648 0.0729 0.0447 -0.0012 0.0004 -0.0097 68 LYS A NZ 400 N N . TYR A 49 ? 0.0802 0.0636 0.0403 -0.0108 0.0046 0.0018 69 TYR A N 401 C CA . TYR A 49 ? 0.0817 0.0722 0.0425 -0.0081 -0.0043 0.0007 69 TYR A CA 402 C C . TYR A 49 ? 0.0902 0.0663 0.0493 -0.0167 -0.0024 -0.0090 69 TYR A C 403 O O . TYR A 49 ? 0.1220 0.0692 0.0891 -0.0226 0.0141 -0.0052 69 TYR A O 404 C CB . TYR A 49 ? 0.0937 0.0658 0.0470 -0.0091 0.0005 0.0050 69 TYR A CB 405 C CG . TYR A 49 ? 0.0805 0.0642 0.0543 -0.0130 0.0031 0.0074 69 TYR A CG 406 C CD1 . TYR A 49 ? 0.1054 0.0712 0.0571 -0.0065 -0.0042 0.0098 69 TYR A CD1 407 C CD2 . TYR A 49 ? 0.0895 0.0723 0.0505 -0.0132 -0.0084 0.0156 69 TYR A CD2 408 C CE1 . TYR A 49 ? 0.0881 0.0800 0.0714 -0.0078 -0.0066 0.0079 69 TYR A CE1 409 C CE2 . TYR A 49 ? 0.0955 0.0887 0.0647 -0.0143 0.0008 -0.0003 69 TYR A CE2 410 C CZ . TYR A 49 ? 0.0801 0.0750 0.0762 -0.0155 -0.0002 -0.0097 69 TYR A CZ 411 O OH . TYR A 49 ? 0.0931 0.1051 0.1082 -0.0032 0.0094 -0.0268 69 TYR A OH 412 N N . THR A 50 ? 0.0946 0.0679 0.0671 -0.0061 0.0117 -0.0109 70 THR A N 413 C CA . THR A 50 ? 0.0964 0.0671 0.0672 -0.0003 0.0072 -0.0112 70 THR A CA 414 C C . THR A 50 ? 0.0771 0.0629 0.0652 -0.0002 0.0064 -0.0134 70 THR A C 415 O O . THR A 50 ? 0.0884 0.0651 0.0681 0.0010 0.0210 -0.0095 70 THR A O 416 C CB . THR A 50 ? 0.0951 0.0737 0.0748 0.0005 0.0045 -0.0061 70 THR A CB 417 O OG1 . THR A 50 ? 0.0937 0.0817 0.0712 0.0030 0.0021 -0.0144 70 THR A OG1 418 C CG2 . THR A 50 ? 0.1015 0.0899 0.0813 -0.0011 -0.0030 0.0045 70 THR A CG2 419 N N . ASP A 51 ? 0.0928 0.0656 0.0673 0.0025 0.0020 -0.0166 71 ASP A N 420 C CA . ASP A 51 ? 0.0800 0.0840 0.0635 0.0107 0.0011 -0.0125 71 ASP A CA 421 C C . ASP A 51 ? 0.1022 0.0766 0.0588 0.0060 -0.0047 -0.0146 71 ASP A C 422 O O . ASP A 51 ? 0.1113 0.0831 0.0826 0.0033 -0.0104 -0.0030 71 ASP A O 423 C CB . ASP A 51 ? 0.0973 0.1039 0.0859 -0.0053 -0.0048 -0.0375 71 ASP A CB 424 C CG . ASP A 51 ? 0.1348 0.1409 0.0728 0.0019 -0.0015 -0.0363 71 ASP A CG 425 O OD1 . ASP A 51 ? 0.1607 0.1791 0.1198 -0.0191 -0.0193 0.0180 71 ASP A OD1 426 O OD2 . ASP A 51 ? 0.1524 0.1667 0.1617 -0.0082 0.0465 0.0075 71 ASP A OD2 427 N N . ALA A 52 ? 0.0797 0.0766 0.0712 0.0072 0.0070 -0.0166 72 ALA A N 428 C CA . ALA A 52 ? 0.0775 0.0884 0.0871 0.0034 0.0158 -0.0215 72 ALA A CA 429 C C . ALA A 52 ? 0.0651 0.0825 0.0653 0.0027 0.0026 -0.0144 72 ALA A C 430 O O . ALA A 52 ? 0.0912 0.0917 0.0723 -0.0017 0.0170 -0.0066 72 ALA A O 431 C CB . ALA A 52 ? 0.0942 0.1097 0.1228 0.0128 0.0008 -0.0141 72 ALA A CB 432 N N . GLY A 53 ? 0.0752 0.0685 0.0648 0.0048 0.0079 -0.0137 73 GLY A N 433 C CA . GLY A 53 ? 0.0737 0.0759 0.0510 0.0014 0.0036 -0.0142 73 GLY A CA 434 C C . GLY A 53 ? 0.0703 0.0680 0.0429 -0.0049 0.0065 -0.0085 73 GLY A C 435 O O . GLY A 53 ? 0.0759 0.0677 0.0436 -0.0095 0.0031 -0.0114 73 GLY A O 436 N N . GLU A 54 ? 0.0875 0.0573 0.0502 0.0000 -0.0022 -0.0106 74 GLU A N 437 C CA . GLU A 54 ? 0.0795 0.0621 0.0498 -0.0024 0.0027 -0.0041 74 GLU A CA 438 C C . GLU A 54 ? 0.0789 0.0631 0.0457 0.0001 -0.0010 0.0002 74 GLU A C 439 O O . GLU A 54 ? 0.0881 0.0648 0.0683 0.0057 0.0004 -0.0039 74 GLU A O 440 C CB . GLU A 54 ? 0.0844 0.0681 0.0514 -0.0033 -0.0025 -0.0037 74 GLU A CB 441 C CG . GLU A 54 ? 0.0791 0.0751 0.0564 -0.0018 0.0033 -0.0052 74 GLU A CG 442 C CD . GLU A 54 ? 0.0718 0.0735 0.0493 -0.0004 -0.0009 0.0009 74 GLU A CD 443 O OE1 . GLU A 54 ? 0.1105 0.0853 0.0882 -0.0217 0.0292 -0.0147 74 GLU A OE1 444 O OE2 . GLU A 54 ? 0.0977 0.0683 0.0446 -0.0048 0.0008 -0.0008 74 GLU A OE2 445 N N . PHE A 55 ? 0.0842 0.0667 0.0484 0.0000 0.0087 -0.0030 75 PHE A N 446 C CA . PHE A 55 ? 0.0910 0.0692 0.0421 -0.0047 0.0094 0.0003 75 PHE A CA 447 C C . PHE A 55 ? 0.0674 0.0579 0.0423 -0.0074 0.0080 0.0039 75 PHE A C 448 O O . PHE A 55 ? 0.0804 0.0620 0.0570 0.0005 0.0082 0.0053 75 PHE A O 449 C CB . PHE A 55 ? 0.1071 0.0738 0.0655 -0.0061 0.0260 0.0051 75 PHE A CB 450 C CG . PHE A 55 ? 0.0784 0.0787 0.0687 -0.0082 0.0305 -0.0113 75 PHE A CG 451 C CD1 . PHE A 55 ? 0.0860 0.0816 0.0635 -0.0087 0.0151 -0.0118 75 PHE A CD1 452 C CD2 . PHE A 55 ? 0.0854 0.0776 0.1038 -0.0023 0.0213 -0.0235 75 PHE A CD2 453 C CE1 . PHE A 55 ? 0.0670 0.0910 0.0780 -0.0031 0.0149 -0.0148 75 PHE A CE1 454 C CE2 . PHE A 55 ? 0.0778 0.0997 0.1152 -0.0120 0.0182 -0.0300 75 PHE A CE2 455 C CZ . PHE A 55 ? 0.0760 0.1089 0.0730 -0.0011 0.0087 -0.0257 75 PHE A CZ 456 N N . SER A 56 ? 0.0678 0.0558 0.0369 -0.0027 0.0103 -0.0009 76 SER A N 457 C CA . SER A 56 ? 0.0687 0.0577 0.0418 -0.0005 0.0080 -0.0056 76 SER A CA 458 C C . SER A 56 ? 0.0642 0.0517 0.0427 0.0066 0.0019 -0.0049 76 SER A C 459 O O . SER A 56 ? 0.0605 0.0703 0.0461 0.0044 0.0029 -0.0118 76 SER A O 460 C CB . SER A 56 ? 0.0607 0.0661 0.0574 -0.0008 0.0050 -0.0065 76 SER A CB 461 O OG . SER A 56 ? 0.0805 0.0655 0.0530 0.0018 0.0031 -0.0033 76 SER A OG 462 N N . LYS A 57 ? 0.0656 0.0657 0.0431 -0.0016 0.0058 -0.0050 77 LYS A N 463 C CA . LYS A 57 ? 0.0619 0.0682 0.0460 0.0017 0.0053 -0.0021 77 LYS A CA 464 C C . LYS A 57 ? 0.0654 0.0683 0.0383 0.0038 0.0029 0.0015 77 LYS A C 465 O O . LYS A 57 ? 0.0585 0.0732 0.0460 0.0117 0.0105 0.0048 77 LYS A O 466 C CB . LYS A 57 ? 0.0648 0.0842 0.0551 -0.0016 0.0010 -0.0046 77 LYS A CB 467 C CG . LYS A 57 ? 0.0886 0.0810 0.0689 -0.0128 -0.0005 -0.0001 77 LYS A CG 468 C CD . LYS A 57 ? 0.1207 0.0994 0.0753 -0.0199 -0.0090 -0.0068 77 LYS A CD 469 C CE . LYS A 57 ? 0.1155 0.0995 0.0807 -0.0138 -0.0166 -0.0067 77 LYS A CE 470 N NZ . LYS A 57 ? 0.0918 0.1053 0.0965 -0.0219 -0.0194 0.0019 77 LYS A NZ 471 N N . PRO A 58 ? 0.0698 0.0675 0.0401 0.0076 -0.0013 0.0017 78 PRO A N 472 C CA . PRO A 58 ? 0.0757 0.0669 0.0470 0.0093 -0.0088 -0.0019 78 PRO A CA 473 C C . PRO A 58 ? 0.0703 0.0643 0.0360 0.0070 0.0062 -0.0045 78 PRO A C 474 O O . PRO A 58 ? 0.0742 0.0648 0.0508 0.0113 0.0054 -0.0025 78 PRO A O 475 C CB . PRO A 58 ? 0.1039 0.0823 0.0519 0.0032 -0.0017 0.0022 78 PRO A CB 476 C CG . PRO A 58 ? 0.1247 0.0823 0.0530 0.0068 -0.0010 0.0038 78 PRO A CG 477 C CD . PRO A 58 ? 0.0848 0.0761 0.0424 -0.0021 0.0035 -0.0007 78 PRO A CD 478 N N . TYR A 59 ? 0.0700 0.0623 0.0433 0.0060 0.0070 -0.0067 79 TYR A N 479 C CA . TYR A 59 ? 0.0693 0.0566 0.0494 0.0032 0.0042 -0.0039 79 TYR A CA 480 C C . TYR A 59 ? 0.0693 0.0519 0.0477 0.0030 0.0031 -0.0081 79 TYR A C 481 O O . TYR A 59 ? 0.0736 0.0625 0.0516 -0.0053 -0.0002 -0.0051 79 TYR A O 482 C CB . TYR A 59 ? 0.0682 0.0553 0.0602 0.0012 0.0034 -0.0057 79 TYR A CB 483 C CG . TYR A 59 ? 0.0643 0.0666 0.0649 0.0041 0.0079 -0.0065 79 TYR A CG 484 C CD1 . TYR A 59 ? 0.0856 0.0775 0.0632 0.0018 0.0133 0.0010 79 TYR A CD1 485 C CD2 . TYR A 59 ? 0.0560 0.0674 0.0650 -0.0005 0.0024 -0.0162 79 TYR A CD2 486 C CE1 . TYR A 59 ? 0.1010 0.0931 0.0570 -0.0112 0.0113 -0.0055 79 TYR A CE1 487 C CE2 . TYR A 59 ? 0.0794 0.0942 0.0812 -0.0045 0.0231 -0.0329 79 TYR A CE2 488 C CZ . TYR A 59 ? 0.0864 0.0938 0.0663 -0.0286 0.0288 -0.0272 79 TYR A CZ 489 O OH . TYR A 59 ? 0.1139 0.1234 0.0901 -0.0346 0.0558 -0.0378 79 TYR A OH 490 N N . HIS A 60 ? 0.0664 0.0578 0.0341 0.0014 -0.0001 -0.0003 80 HIS A N 491 C CA . HIS A 60 ? 0.0621 0.0583 0.0346 0.0097 0.0011 0.0027 80 HIS A CA 492 C C . HIS A 60 ? 0.0526 0.0492 0.0351 0.0001 0.0009 0.0030 80 HIS A C 493 O O . HIS A 60 ? 0.0734 0.0615 0.0338 0.0063 0.0019 0.0047 80 HIS A O 494 C CB . HIS A 60 ? 0.0697 0.0577 0.0412 0.0081 -0.0018 0.0019 80 HIS A CB 495 C CG . HIS A 60 ? 0.0596 0.0568 0.0430 0.0031 -0.0028 -0.0010 80 HIS A CG 496 N ND1 . HIS A 60 ? 0.0702 0.0583 0.0442 0.0095 -0.0035 -0.0045 80 HIS A ND1 497 C CD2 . HIS A 60 ? 0.0830 0.0578 0.0448 0.0074 0.0025 -0.0047 80 HIS A CD2 498 C CE1 . HIS A 60 ? 0.0649 0.0564 0.0405 0.0043 0.0069 -0.0056 80 HIS A CE1 499 N NE2 . HIS A 60 ? 0.0598 0.0648 0.0421 0.0057 0.0065 -0.0036 80 HIS A NE2 500 N N . PHE A 61 ? 0.0639 0.0529 0.0388 0.0070 0.0044 0.0056 81 PHE A N 501 C CA . PHE A 61 ? 0.0605 0.0569 0.0419 0.0075 0.0035 0.0025 81 PHE A CA 502 C C . PHE A 61 ? 0.0540 0.0583 0.0376 0.0075 -0.0028 0.0013 81 PHE A C 503 O O . PHE A 61 ? 0.0754 0.0612 0.0385 0.0038 0.0026 0.0054 81 PHE A O 504 C CB . PHE A 61 ? 0.0627 0.0574 0.0469 0.0032 0.0073 0.0014 81 PHE A CB 505 C CG . PHE A 61 ? 0.0553 0.0668 0.0473 0.0049 0.0047 -0.0019 81 PHE A CG 506 C CD1 . PHE A 61 ? 0.0803 0.0746 0.0539 0.0112 -0.0044 -0.0010 81 PHE A CD1 507 C CD2 . PHE A 61 ? 0.0705 0.0683 0.0662 0.0099 0.0020 -0.0028 81 PHE A CD2 508 C CE1 . PHE A 61 ? 0.0848 0.1005 0.0551 0.0073 -0.0094 -0.0047 81 PHE A CE1 509 C CE2 . PHE A 61 ? 0.0762 0.0801 0.0759 0.0076 0.0060 -0.0130 81 PHE A CE2 510 C CZ . PHE A 61 ? 0.0795 0.1050 0.0735 0.0086 -0.0017 -0.0110 81 PHE A CZ 511 N N . ILE A 62 ? 0.0673 0.0578 0.0435 0.0132 -0.0031 0.0057 82 ILE A N 512 C CA . ILE A 62 ? 0.0718 0.0582 0.0466 0.0114 0.0015 0.0073 82 ILE A CA 513 C C . ILE A 62 ? 0.0708 0.0638 0.0442 0.0121 0.0007 0.0058 82 ILE A C 514 O O . ILE A 62 ? 0.0691 0.0856 0.0411 0.0138 -0.0026 0.0052 82 ILE A O 515 C CB . ILE A 62 ? 0.0621 0.0661 0.0471 0.0111 0.0002 0.0024 82 ILE A CB 516 C CG1 . ILE A 62 ? 0.0836 0.0695 0.0552 0.0086 0.0036 0.0080 82 ILE A CG1 517 C CG2 . ILE A 62 ? 0.0808 0.0658 0.0495 0.0038 0.0014 0.0003 82 ILE A CG2 518 C CD1 . ILE A 62 ? 0.0914 0.0677 0.0617 0.0092 0.0003 0.0086 82 ILE A CD1 519 N N . ASP A 63 ? 0.0665 0.0735 0.0448 0.0148 0.0011 0.0067 83 ASP A N 520 C CA . ASP A 63 ? 0.0677 0.0769 0.0542 0.0168 -0.0016 0.0026 83 ASP A CA 521 C C . ASP A 63 ? 0.0783 0.0751 0.0532 0.0179 -0.0061 0.0016 83 ASP A C 522 O O . ASP A 63 ? 0.1043 0.0925 0.0559 0.0301 -0.0052 0.0073 83 ASP A O 523 C CB . ASP A 63 ? 0.0718 0.0817 0.0596 0.0134 -0.0017 0.0002 83 ASP A CB 524 C CG . ASP A 63 ? 0.0767 0.0781 0.0544 0.0154 -0.0068 -0.0093 83 ASP A CG 525 O OD1 . ASP A 63 ? 0.1054 0.0715 0.0613 0.0063 0.0016 -0.0058 83 ASP A OD1 526 O OD2 . ASP A 63 ? 0.1377 0.0939 0.0647 0.0264 -0.0138 -0.0221 83 ASP A OD2 527 N N . ALA A 64 ? 0.0851 0.0739 0.0550 0.0214 -0.0016 0.0000 84 ALA A N 528 C CA . ALA A 64 ? 0.0937 0.0647 0.0637 0.0106 -0.0041 0.0007 84 ALA A CA 529 C C . ALA A 64 ? 0.0901 0.0625 0.0554 0.0151 -0.0012 -0.0031 84 ALA A C 530 O O . ALA A 64 ? 0.0783 0.0801 0.0788 0.0130 -0.0081 0.0031 84 ALA A O 531 C CB . ALA A 64 ? 0.1004 0.0784 0.0674 0.0022 -0.0129 -0.0018 84 ALA A CB 532 N N . GLN A 65 ? 0.0987 0.0872 0.0625 0.0202 -0.0066 0.0107 85 GLN A N 533 C CA A GLN A 65 ? 0.0990 0.0909 0.0727 0.0145 -0.0135 -0.0002 85 GLN A CA 534 C CA B GLN A 65 ? 0.0980 0.0872 0.0766 0.0146 -0.0133 0.0005 85 GLN A CA 535 C C . GLN A 65 ? 0.0871 0.0950 0.0756 0.0216 -0.0146 0.0075 85 GLN A C 536 O O . GLN A 65 ? 0.1365 0.1138 0.0901 0.0473 0.0033 0.0235 85 GLN A O 537 C CB A GLN A 65 ? 0.1147 0.1292 0.0752 0.0078 -0.0098 0.0040 85 GLN A CB 538 C CB B GLN A 65 ? 0.1139 0.1029 0.0765 0.0160 -0.0079 -0.0020 85 GLN A CB 539 C CG A GLN A 65 ? 0.1426 0.1488 0.0922 0.0133 -0.0136 -0.0134 85 GLN A CG 540 C CG B GLN A 65 ? 0.1333 0.1037 0.0805 0.0165 -0.0145 -0.0161 85 GLN A CG 541 C CD A GLN A 65 ? 0.1714 0.2070 0.1086 0.0160 0.0048 -0.0068 85 GLN A CD 542 C CD B GLN A 65 ? 0.1522 0.1539 0.0873 0.0419 -0.0010 -0.0088 85 GLN A CD 543 O OE1 A GLN A 65 ? 0.2832 0.3028 0.1442 -0.0058 -0.0430 -0.0336 85 GLN A OE1 544 O OE1 B GLN A 65 ? 0.2090 0.1973 0.0965 0.0733 0.0019 0.0155 85 GLN A OE1 545 N NE2 A GLN A 65 ? 0.1838 0.2282 0.2009 -0.0080 0.0046 -0.0011 85 GLN A NE2 546 N NE2 B GLN A 65 ? 0.1703 0.1920 0.1230 0.0494 0.0062 -0.0371 85 GLN A NE2 547 N N . ASP A 66 ? 0.1222 0.0919 0.0738 0.0269 -0.0097 -0.0037 86 ASP A N 548 C CA . ASP A 66 ? 0.1127 0.0869 0.0756 0.0257 -0.0072 0.0005 86 ASP A CA 549 C C . ASP A 66 ? 0.1040 0.0948 0.0938 0.0347 -0.0128 0.0027 86 ASP A C 550 O O . ASP A 66 ? 0.1264 0.1187 0.1071 0.0482 -0.0192 -0.0118 86 ASP A O 551 C CB . ASP A 66 ? 0.0921 0.0883 0.0794 0.0149 -0.0016 -0.0043 86 ASP A CB 552 C CG . ASP A 66 ? 0.0699 0.0833 0.0762 0.0244 0.0007 -0.0110 86 ASP A CG 553 O OD1 . ASP A 66 ? 0.1000 0.0885 0.0818 0.0208 -0.0082 -0.0146 86 ASP A OD1 554 O OD2 . ASP A 66 ? 0.1001 0.0874 0.0842 0.0217 -0.0141 -0.0106 86 ASP A OD2 555 N N . ASN A 67 ? 0.0911 0.1205 0.1014 0.0254 -0.0016 0.0079 87 ASN A N 556 C CA . ASN A 67 ? 0.0927 0.1375 0.1289 0.0201 -0.0119 0.0120 87 ASN A CA 557 C C . ASN A 67 ? 0.0941 0.1206 0.1301 0.0303 0.0041 0.0070 87 ASN A C 558 O O . ASN A 67 ? 0.1054 0.1399 0.1633 0.0449 0.0265 0.0173 87 ASN A O 559 C CB . ASN A 67 ? 0.1014 0.1616 0.1871 0.0328 0.0065 0.0474 87 ASN A CB 560 C CG . ASN A 67 ? 0.1097 0.1809 0.2307 0.0133 0.0018 0.1017 87 ASN A CG 561 O OD1 . ASN A 67 ? 0.1336 0.2054 0.3438 0.0052 -0.0392 0.0786 87 ASN A OD1 562 N ND2 . ASN A 67 ? 0.1800 0.2045 0.3091 0.0413 -0.0144 0.0781 87 ASN A ND2 563 N N . PRO A 68 ? 0.0919 0.1222 0.1084 0.0289 0.0082 0.0061 88 PRO A N 564 C CA . PRO A 68 ? 0.0907 0.1117 0.1055 0.0218 0.0030 -0.0148 88 PRO A CA 565 C C . PRO A 68 ? 0.0957 0.1201 0.1143 0.0088 -0.0005 -0.0236 88 PRO A C 566 O O . PRO A 68 ? 0.1150 0.1328 0.1084 -0.0015 -0.0079 -0.0142 88 PRO A O 567 C CB . PRO A 68 ? 0.0847 0.1031 0.1000 0.0129 0.0121 -0.0058 88 PRO A CB 568 C CG . PRO A 68 ? 0.0974 0.1101 0.0938 0.0105 0.0096 -0.0020 88 PRO A CG 569 C CD . PRO A 68 ? 0.1007 0.1066 0.0933 0.0182 0.0072 -0.0033 88 PRO A CD 570 N N . PRO A 69 ? 0.0844 0.1188 0.1248 0.0162 0.0076 -0.0237 89 PRO A N 571 C CA . PRO A 69 ? 0.0948 0.1214 0.1180 0.0066 0.0202 -0.0285 89 PRO A CA 572 C C . PRO A 69 ? 0.0926 0.1239 0.1664 -0.0015 0.0320 -0.0239 89 PRO A C 573 O O . PRO A 69 ? 0.1423 0.1520 0.1916 -0.0034 0.0464 -0.0715 89 PRO A O 574 C CB . PRO A 69 ? 0.1120 0.1143 0.1227 -0.0025 0.0261 -0.0254 89 PRO A CB 575 C CG . PRO A 69 ? 0.1015 0.1300 0.1465 0.0108 0.0370 -0.0287 89 PRO A CG 576 C CD . PRO A 69 ? 0.0903 0.1233 0.1416 0.0176 0.0258 -0.0234 89 PRO A CD 577 N N A GLN A 70 ? 0.1013 0.1128 0.1898 0.0240 0.0320 -0.0235 90 GLN A N 578 N N B GLN A 70 ? 0.1104 0.1214 0.1945 0.0106 0.0228 -0.0180 90 GLN A N 579 C CA A GLN A 70 ? 0.1193 0.1123 0.1886 0.0269 0.0385 -0.0138 90 GLN A CA 580 C CA B GLN A 70 ? 0.1476 0.1195 0.2060 0.0097 0.0384 -0.0116 90 GLN A CA 581 C C A GLN A 70 ? 0.1315 0.1138 0.2181 0.0386 0.0657 -0.0010 90 GLN A C 582 C C B GLN A 70 ? 0.1418 0.1036 0.2060 0.0236 0.0502 -0.0190 90 GLN A C 583 O O A GLN A 70 ? 0.1771 0.1064 0.2505 0.0497 0.0717 0.0016 90 GLN A O 584 O O B GLN A 70 ? 0.1291 0.1084 0.2272 0.0089 0.0439 -0.0223 90 GLN A O 585 C CB A GLN A 70 ? 0.1336 0.1424 0.1793 0.0062 0.0207 -0.0041 90 GLN A CB 586 C CB B GLN A 70 ? 0.1836 0.1840 0.2200 0.0163 0.0146 -0.0007 90 GLN A CB 587 C CG A GLN A 70 ? 0.1287 0.1533 0.1720 -0.0034 0.0137 -0.0188 90 GLN A CG 588 C CG B GLN A 70 ? 0.2043 0.2076 0.2588 -0.0010 0.0289 -0.0081 90 GLN A CG 589 C CD A GLN A 70 ? 0.1694 0.1841 0.1658 0.0099 -0.0170 -0.0172 90 GLN A CD 590 C CD B GLN A 70 ? 0.2412 0.2605 0.2607 0.0216 0.0432 -0.0058 90 GLN A CD 591 O OE1 A GLN A 70 ? 0.2092 0.1913 0.2012 0.0153 -0.0430 -0.0019 90 GLN A OE1 592 O OE1 B GLN A 70 ? 0.2344 0.3056 0.3127 0.0119 0.0369 -0.0450 90 GLN A OE1 593 N NE2 A GLN A 70 ? 0.2202 0.1967 0.2211 -0.0236 -0.0116 -0.0148 90 GLN A NE2 594 N NE2 B GLN A 70 ? 0.2430 0.3311 0.2771 0.0072 0.0221 -0.0020 90 GLN A NE2 595 N N A SER A 71 ? 0.0915 0.1167 0.2255 0.0403 0.0450 0.0013 91 SER A N 596 N N B SER A 71 ? 0.1251 0.1087 0.1841 0.0329 0.0287 -0.0170 91 SER A N 597 C CA A SER A 71 ? 0.1147 0.1095 0.2039 0.0173 0.0263 0.0081 91 SER A CA 598 C CA B SER A 71 ? 0.1215 0.1154 0.1501 0.0339 0.0137 -0.0156 91 SER A CA 599 C C A SER A 71 ? 0.1035 0.1206 0.1408 0.0182 0.0014 0.0048 91 SER A C 600 C C B SER A 71 ? 0.1068 0.1135 0.1197 0.0283 0.0047 -0.0139 91 SER A C 601 O O A SER A 71 ? 0.1090 0.1569 0.1182 0.0113 -0.0167 -0.0052 91 SER A O 602 O O B SER A 71 ? 0.0804 0.1337 0.1207 0.0605 -0.0002 -0.0291 91 SER A O 603 C CB A SER A 71 ? 0.1556 0.1719 0.2061 0.0044 0.0268 0.0161 91 SER A CB 604 C CB B SER A 71 ? 0.1566 0.1464 0.1526 0.0138 -0.0016 -0.0041 91 SER A CB 605 O OG A SER A 71 ? 0.1525 0.1920 0.3319 0.0072 0.0484 0.0576 91 SER A OG 606 O OG B SER A 71 ? 0.1883 0.1937 0.1691 0.0366 0.0040 -0.0327 91 SER A OG 607 N N . CYS A 72 ? 0.0973 0.1115 0.1188 0.0175 0.0145 -0.0126 92 CYS A N 608 C CA . CYS A 72 ? 0.1119 0.0886 0.1008 0.0205 0.0011 -0.0151 92 CYS A CA 609 C C . CYS A 72 ? 0.1136 0.0804 0.0909 0.0220 0.0122 -0.0262 92 CYS A C 610 O O . CYS A 72 ? 0.1242 0.1130 0.1699 -0.0041 0.0335 -0.0678 92 CYS A O 611 C CB . CYS A 72 ? 0.1119 0.1155 0.0962 0.0294 0.0094 -0.0119 92 CYS A CB 612 S SG . CYS A 72 ? 0.1137 0.1065 0.0949 0.0262 0.0150 -0.0146 92 CYS A SG 613 N N . GLY A 73 ? 0.1065 0.0838 0.0906 0.0141 0.0147 -0.0252 93 GLY A N 614 C CA . GLY A 73 ? 0.1059 0.0804 0.0815 0.0131 0.0024 -0.0203 93 GLY A CA 615 C C . GLY A 73 ? 0.1031 0.0816 0.0832 0.0123 0.0050 -0.0171 93 GLY A C 616 O O . GLY A 73 ? 0.1066 0.1166 0.1380 0.0084 0.0144 -0.0571 93 GLY A O 617 N N . VAL A 74 ? 0.1073 0.0762 0.0759 0.0020 0.0122 -0.0081 94 VAL A N 618 C CA . VAL A 74 ? 0.1053 0.0812 0.0606 0.0028 0.0094 -0.0063 94 VAL A CA 619 C C . VAL A 74 ? 0.1060 0.0804 0.0811 0.0057 0.0129 -0.0002 94 VAL A C 620 O O . VAL A 74 ? 0.1362 0.1129 0.1123 -0.0285 0.0355 -0.0244 94 VAL A O 621 C CB . VAL A 74 ? 0.1124 0.1021 0.0758 0.0141 0.0113 0.0019 94 VAL A CB 622 C CG1 . VAL A 74 ? 0.1026 0.1082 0.0778 0.0136 0.0083 -0.0009 94 VAL A CG1 623 C CG2 . VAL A 74 ? 0.1232 0.1047 0.0791 -0.0007 -0.0001 0.0100 94 VAL A CG2 624 N N . ASP A 75 ? 0.1055 0.0814 0.0762 0.0037 0.0188 0.0144 95 ASP A N 625 C CA . ASP A 75 ? 0.1186 0.0752 0.0833 0.0007 0.0224 0.0131 95 ASP A CA 626 C C . ASP A 75 ? 0.1052 0.0744 0.0730 0.0053 0.0118 0.0196 95 ASP A C 627 O O . ASP A 75 ? 0.1101 0.0955 0.0742 0.0058 0.0159 0.0025 95 ASP A O 628 C CB . ASP A 75 ? 0.1289 0.0850 0.1041 0.0101 0.0208 0.0193 95 ASP A CB 629 C CG . ASP A 75 ? 0.1283 0.1016 0.1058 0.0210 0.0273 0.0261 95 ASP A CG 630 O OD1 . ASP A 75 ? 0.2008 0.1191 0.1686 0.0355 0.0892 0.0358 95 ASP A OD1 631 O OD2 . ASP A 75 ? 0.1782 0.1027 0.1476 0.0061 0.0527 0.0095 95 ASP A OD2 632 N N . TYR A 76 ? 0.1096 0.0790 0.0899 0.0025 0.0121 0.0045 96 TYR A N 633 C CA . TYR A 76 ? 0.1056 0.0808 0.0826 0.0084 0.0112 0.0128 96 TYR A CA 634 C C . TYR A 76 ? 0.0878 0.0855 0.0763 0.0181 0.0125 0.0281 96 TYR A C 635 O O . TYR A 76 ? 0.1109 0.0922 0.0723 0.0292 0.0051 0.0166 96 TYR A O 636 C CB . TYR A 76 ? 0.1061 0.0907 0.0789 0.0071 0.0127 0.0054 96 TYR A CB 637 C CG . TYR A 76 ? 0.0979 0.0894 0.0634 0.0112 -0.0044 0.0133 96 TYR A CG 638 C CD1 . TYR A 76 ? 0.1043 0.0902 0.0805 0.0052 0.0009 0.0162 96 TYR A CD1 639 C CD2 . TYR A 76 ? 0.1262 0.1027 0.0868 0.0210 0.0150 0.0284 96 TYR A CD2 640 C CE1 . TYR A 76 ? 0.1117 0.0810 0.0741 0.0025 -0.0010 0.0044 96 TYR A CE1 641 C CE2 . TYR A 76 ? 0.1387 0.0914 0.0999 0.0187 0.0218 0.0255 96 TYR A CE2 642 C CZ . TYR A 76 ? 0.1245 0.0859 0.0779 0.0221 0.0103 0.0153 96 TYR A CZ 643 O OH . TYR A 76 ? 0.1162 0.1066 0.1024 0.0328 0.0008 0.0013 96 TYR A OH 644 N N A ASP A 77 ? 0.1087 0.0895 0.0799 0.0145 0.0169 0.0321 97 ASP A N 645 N N B ASP A 77 ? 0.1102 0.0886 0.0853 0.0220 0.0189 0.0315 97 ASP A N 646 C CA A ASP A 77 ? 0.1215 0.1159 0.0748 0.0084 0.0255 0.0440 97 ASP A CA 647 C CA B ASP A 77 ? 0.1308 0.1347 0.0869 0.0202 0.0245 0.0450 97 ASP A CA 648 C C A ASP A 77 ? 0.1216 0.1125 0.0637 0.0236 0.0058 0.0332 97 ASP A C 649 C C B ASP A 77 ? 0.1277 0.1423 0.0895 0.0363 0.0107 0.0302 97 ASP A C 650 O O A ASP A 77 ? 0.1554 0.1247 0.0535 0.0261 0.0027 0.0367 97 ASP A O 651 O O B ASP A 77 ? 0.1798 0.2251 0.0842 0.0711 0.0118 0.0093 97 ASP A O 652 C CB A ASP A 77 ? 0.1367 0.1085 0.0734 0.0037 0.0202 0.0368 97 ASP A CB 653 C CB B ASP A 77 ? 0.1236 0.1384 0.1317 0.0018 0.0258 0.0387 97 ASP A CB 654 C CG A ASP A 77 ? 0.1395 0.0823 0.0711 -0.0004 0.0171 0.0286 97 ASP A CG 655 C CG B ASP A 77 ? 0.1681 0.1108 0.1173 -0.0307 0.0200 0.0309 97 ASP A CG 656 O OD1 A ASP A 77 ? 0.1139 0.0935 0.0892 -0.0072 0.0255 0.0223 97 ASP A OD1 657 O OD1 B ASP A 77 ? 0.1806 0.1403 0.1386 -0.0420 0.0014 0.0057 97 ASP A OD1 658 O OD2 A ASP A 77 ? 0.1525 0.0976 0.0869 -0.0148 0.0342 0.0127 97 ASP A OD2 659 O OD2 B ASP A 77 ? 0.1864 0.1185 0.1617 -0.0566 0.0471 0.0248 97 ASP A OD2 660 N N . ARG A 78 ? 0.1283 0.1007 0.0785 0.0253 0.0110 0.0305 98 ARG A N 661 C CA . ARG A 78 ? 0.1281 0.1183 0.0939 0.0248 0.0016 0.0314 98 ARG A CA 662 C C . ARG A 78 ? 0.1150 0.1109 0.0734 0.0334 -0.0067 0.0198 98 ARG A C 663 O O . ARG A 78 ? 0.1644 0.1353 0.0822 0.0365 -0.0391 0.0116 98 ARG A O 664 C CB . ARG A 78 ? 0.1394 0.1168 0.1181 0.0326 0.0083 0.0310 98 ARG A CB 665 C CG . ARG A 78 ? 0.1487 0.1106 0.1222 0.0261 0.0015 0.0273 98 ARG A CG 666 C CD . ARG A 78 ? 0.1141 0.1121 0.1384 0.0356 -0.0090 0.0304 98 ARG A CD 667 N NE . ARG A 78 ? 0.1391 0.1051 0.1342 0.0286 0.0016 0.0208 98 ARG A NE 668 C CZ . ARG A 78 ? 0.1294 0.0827 0.1489 0.0304 0.0193 0.0190 98 ARG A CZ 669 N NH1 . ARG A 78 ? 0.1511 0.1111 0.1654 0.0580 0.0079 0.0137 98 ARG A NH1 670 N NH2 . ARG A 78 ? 0.1506 0.1130 0.1421 0.0376 0.0188 0.0113 98 ARG A NH2 671 N N . ASP A 79 ? 0.0956 0.0910 0.0632 0.0266 0.0052 0.0196 99 ASP A N 672 C CA . ASP A 79 ? 0.0888 0.0796 0.0701 0.0241 -0.0054 0.0112 99 ASP A CA 673 C C . ASP A 79 ? 0.0905 0.0794 0.0616 0.0202 -0.0017 0.0024 99 ASP A C 674 O O . ASP A 79 ? 0.1067 0.0807 0.0917 0.0227 -0.0097 0.0040 99 ASP A O 675 C CB . ASP A 79 ? 0.0886 0.0751 0.0680 0.0157 -0.0058 0.0131 99 ASP A CB 676 C CG . ASP A 79 ? 0.1125 0.0696 0.0771 0.0248 0.0031 0.0153 99 ASP A CG 677 O OD1 . ASP A 79 ? 0.1072 0.0951 0.0854 0.0296 0.0024 0.0259 99 ASP A OD1 678 O OD2 . ASP A 79 ? 0.1146 0.0795 0.0935 0.0128 0.0147 0.0017 99 ASP A OD2 679 N N . CYS A 80 ? 0.0927 0.0790 0.0699 0.0173 -0.0061 0.0113 100 CYS A N 680 C CA . CYS A 80 ? 0.0978 0.0760 0.0648 0.0202 -0.0119 -0.0015 100 CYS A CA 681 C C . CYS A 80 ? 0.0914 0.0894 0.0600 0.0179 -0.0184 -0.0017 100 CYS A C 682 O O . CYS A 80 ? 0.1172 0.0908 0.0780 0.0180 -0.0071 -0.0125 100 CYS A O 683 C CB . CYS A 80 ? 0.1074 0.0807 0.0767 0.0131 -0.0048 0.0009 100 CYS A CB 684 S SG . CYS A 80 ? 0.0979 0.0816 0.0757 0.0117 0.0050 0.0069 100 CYS A SG 685 N N . GLY A 81 ? 0.1134 0.0957 0.0627 0.0250 -0.0076 -0.0002 101 GLY A N 686 C CA . GLY A 81 ? 0.1126 0.1209 0.0684 0.0161 -0.0060 -0.0078 101 GLY A CA 687 C C . GLY A 81 ? 0.1104 0.1053 0.0558 0.0124 -0.0054 0.0010 101 GLY A C 688 O O . GLY A 81 ? 0.1242 0.1154 0.0637 0.0088 -0.0167 -0.0004 101 GLY A O 689 N N . SER A 82 ? 0.1004 0.1144 0.0561 0.0125 -0.0152 0.0030 102 SER A N 690 C CA . SER A 82 ? 0.1165 0.1212 0.0592 0.0003 -0.0012 0.0053 102 SER A CA 691 C C . SER A 82 ? 0.1189 0.1340 0.0492 0.0173 0.0002 0.0032 102 SER A C 692 O O . SER A 82 ? 0.1460 0.2043 0.1171 0.0449 0.0293 0.0229 102 SER A O 693 C CB A SER A 82 ? 0.1231 0.1324 0.0613 0.0063 -0.0064 0.0069 102 SER A CB 694 C CB B SER A 82 ? 0.1166 0.1164 0.0646 0.0038 -0.0118 0.0005 102 SER A CB 695 O OG A SER A 82 ? 0.1958 0.1474 0.0718 -0.0006 -0.0324 0.0434 102 SER A OG 696 O OG B SER A 82 ? 0.1352 0.1775 0.1092 -0.0156 0.0098 0.0135 102 SER A OG 697 N N . ALA A 83 ? 0.1235 0.1086 0.0544 0.0176 -0.0094 -0.0083 103 ALA A N 698 C CA . ALA A 83 ? 0.1309 0.1060 0.0623 0.0216 -0.0252 -0.0231 103 ALA A CA 699 C C . ALA A 83 ? 0.1041 0.0960 0.0482 0.0175 -0.0103 -0.0079 103 ALA A C 700 O O . ALA A 83 ? 0.1199 0.1051 0.0718 0.0349 -0.0215 -0.0110 103 ALA A O 701 C CB . ALA A 83 ? 0.1411 0.1298 0.1300 0.0064 -0.0327 -0.0161 103 ALA A CB 702 N N . GLY A 84 ? 0.1122 0.0970 0.0378 0.0154 -0.0107 -0.0070 104 GLY A N 703 C CA . GLY A 84 ? 0.0967 0.0839 0.0345 0.0063 -0.0044 -0.0056 104 GLY A CA 704 C C . GLY A 84 ? 0.0939 0.0649 0.0321 0.0065 -0.0063 -0.0053 104 GLY A C 705 O O . GLY A 84 ? 0.0970 0.0790 0.0423 0.0037 -0.0088 -0.0057 104 GLY A O 706 N N . CYS A 85 ? 0.0735 0.0709 0.0314 0.0090 -0.0067 0.0028 105 CYS A N 707 C CA . CYS A 85 ? 0.0682 0.0567 0.0352 0.0036 -0.0034 -0.0006 105 CYS A CA 708 C C . CYS A 85 ? 0.0648 0.0518 0.0324 0.0069 0.0000 -0.0023 105 CYS A C 709 O O . CYS A 85 ? 0.0652 0.0699 0.0375 0.0021 0.0008 -0.0010 105 CYS A O 710 C CB . CYS A 85 ? 0.0742 0.0701 0.0496 0.0116 -0.0009 0.0004 105 CYS A CB 711 S SG . CYS A 85 ? 0.0892 0.0669 0.0649 0.0099 -0.0075 0.0036 105 CYS A SG 712 N N . SER A 86 ? 0.0567 0.0662 0.0329 0.0079 -0.0017 0.0025 106 SER A N 713 C CA . SER A 86 ? 0.0666 0.0605 0.0329 0.0071 -0.0039 0.0000 106 SER A CA 714 C C . SER A 86 ? 0.0695 0.0598 0.0293 0.0061 0.0011 -0.0013 106 SER A C 715 O O . SER A 86 ? 0.0675 0.0671 0.0509 0.0063 0.0026 0.0031 106 SER A O 716 C CB . SER A 86 ? 0.0716 0.0644 0.0376 0.0011 0.0021 0.0033 106 SER A CB 717 O OG . SER A 86 ? 0.0824 0.0781 0.0422 0.0161 0.0000 -0.0006 106 SER A OG 718 N N . ILE A 87 ? 0.0555 0.0625 0.0400 0.0021 -0.0033 0.0014 107 ILE A N 719 C CA . ILE A 87 ? 0.0753 0.0589 0.0509 -0.0018 0.0044 0.0016 107 ILE A CA 720 C C . ILE A 87 ? 0.0788 0.0581 0.0408 -0.0025 0.0009 0.0025 107 ILE A C 721 O O . ILE A 87 ? 0.0793 0.0659 0.0454 0.0018 -0.0022 -0.0004 107 ILE A O 722 C CB . ILE A 87 ? 0.0787 0.0642 0.0564 0.0035 0.0043 -0.0037 107 ILE A CB 723 C CG1 . ILE A 87 ? 0.0881 0.0701 0.0723 0.0080 0.0155 -0.0157 107 ILE A CG1 724 C CG2 . ILE A 87 ? 0.0848 0.0643 0.0627 0.0044 0.0026 -0.0059 107 ILE A CG2 725 C CD1 . ILE A 87 ? 0.0969 0.1097 0.0745 0.0019 0.0088 -0.0249 107 ILE A CD1 726 N N . SER A 88 ? 0.0703 0.0637 0.0373 0.0015 0.0031 0.0040 108 SER A N 727 C CA . SER A 88 ? 0.0760 0.0576 0.0396 -0.0050 0.0060 0.0057 108 SER A CA 728 C C . SER A 88 ? 0.0738 0.0621 0.0389 0.0023 0.0069 -0.0016 108 SER A C 729 O O . SER A 88 ? 0.0691 0.0725 0.0542 0.0038 0.0042 -0.0004 108 SER A O 730 C CB . SER A 88 ? 0.0879 0.0729 0.0415 0.0005 0.0033 0.0073 108 SER A CB 731 O OG . SER A 88 ? 0.0818 0.0827 0.0486 -0.0060 -0.0010 0.0000 108 SER A OG 732 N N . ALA A 89 ? 0.0661 0.0629 0.0504 0.0043 0.0064 0.0001 109 ALA A N 733 C CA . ALA A 89 ? 0.0758 0.0596 0.0430 0.0036 0.0017 -0.0031 109 ALA A CA 734 C C . ALA A 89 ? 0.0671 0.0476 0.0432 0.0009 0.0038 -0.0013 109 ALA A C 735 O O . ALA A 89 ? 0.0659 0.0646 0.0523 0.0040 0.0029 -0.0061 109 ALA A O 736 C CB . ALA A 89 ? 0.0673 0.0608 0.0603 0.0031 -0.0048 -0.0058 109 ALA A CB 737 N N . ILE A 90 ? 0.0681 0.0621 0.0421 0.0029 0.0000 -0.0087 110 ILE A N 738 C CA . ILE A 90 ? 0.0655 0.0636 0.0386 0.0008 0.0024 -0.0046 110 ILE A CA 739 C C . ILE A 90 ? 0.0680 0.0642 0.0432 -0.0012 0.0019 -0.0035 110 ILE A C 740 O O . ILE A 90 ? 0.0696 0.0689 0.0465 0.0001 -0.0032 -0.0024 110 ILE A O 741 C CB . ILE A 90 ? 0.0710 0.0740 0.0431 0.0079 0.0025 -0.0064 110 ILE A CB 742 C CG1 . ILE A 90 ? 0.0876 0.0939 0.0430 -0.0051 0.0006 -0.0007 110 ILE A CG1 743 C CG2 . ILE A 90 ? 0.0813 0.0838 0.0549 -0.0035 0.0057 -0.0126 110 ILE A CG2 744 C CD1 . ILE A 90 ? 0.0948 0.1031 0.0549 -0.0057 -0.0036 0.0103 110 ILE A CD1 745 N N . GLN A 91 ? 0.0638 0.0569 0.0539 -0.0074 0.0008 -0.0003 111 GLN A N 746 C CA . GLN A 91 ? 0.0764 0.0599 0.0519 -0.0082 0.0107 -0.0026 111 GLN A CA 747 C C . GLN A 91 ? 0.0716 0.0641 0.0481 -0.0030 0.0048 -0.0003 111 GLN A C 748 O O . GLN A 91 ? 0.0748 0.0816 0.0571 -0.0119 0.0002 0.0005 111 GLN A O 749 C CB . GLN A 91 ? 0.0874 0.0652 0.0648 -0.0034 0.0125 0.0061 111 GLN A CB 750 C CG . GLN A 91 ? 0.0924 0.0807 0.0834 -0.0091 0.0170 0.0140 111 GLN A CG 751 C CD . GLN A 91 ? 0.1113 0.0846 0.0796 -0.0071 0.0238 0.0153 111 GLN A CD 752 O OE1 . GLN A 91 ? 0.1303 0.1145 0.1029 0.0125 -0.0087 0.0097 111 GLN A OE1 753 N NE2 . GLN A 91 ? 0.1461 0.1040 0.1650 -0.0269 0.0059 0.0463 111 GLN A NE2 754 N N . ASN A 92 ? 0.0664 0.0611 0.0501 0.0003 0.0018 0.0012 112 ASN A N 755 C CA . ASN A 92 ? 0.0867 0.0696 0.0442 0.0013 0.0052 -0.0055 112 ASN A CA 756 C C . ASN A 92 ? 0.0656 0.0616 0.0463 -0.0031 0.0044 -0.0084 112 ASN A C 757 O O . ASN A 92 ? 0.0678 0.0869 0.0629 -0.0030 0.0112 -0.0020 112 ASN A O 758 C CB . ASN A 92 ? 0.0813 0.0808 0.0515 -0.0011 0.0068 -0.0101 112 ASN A CB 759 C CG . ASN A 92 ? 0.1027 0.1095 0.0636 -0.0041 0.0141 -0.0328 112 ASN A CG 760 O OD1 . ASN A 92 ? 0.1393 0.1910 0.1283 -0.0575 0.0506 -0.0815 112 ASN A OD1 761 N ND2 . ASN A 92 ? 0.1170 0.1056 0.0652 -0.0021 0.0146 -0.0360 112 ASN A ND2 762 N N . TYR A 93 ? 0.0646 0.0665 0.0484 0.0001 0.0061 -0.0040 113 TYR A N 763 C CA . TYR A 93 ? 0.0708 0.0623 0.0489 0.0002 0.0045 -0.0044 113 TYR A CA 764 C C . TYR A 93 ? 0.0646 0.0706 0.0457 0.0021 0.0072 -0.0075 113 TYR A C 765 O O . TYR A 93 ? 0.0668 0.0704 0.0687 0.0045 0.0023 -0.0112 113 TYR A O 766 C CB . TYR A 93 ? 0.0612 0.0682 0.0523 0.0043 0.0068 -0.0018 113 TYR A CB 767 C CG . TYR A 93 ? 0.0597 0.0578 0.0679 -0.0040 0.0078 -0.0028 113 TYR A CG 768 C CD1 . TYR A 93 ? 0.0588 0.0647 0.0709 0.0024 -0.0033 -0.0109 113 TYR A CD1 769 C CD2 . TYR A 93 ? 0.0644 0.0727 0.0852 0.0014 -0.0024 -0.0127 113 TYR A CD2 770 C CE1 . TYR A 93 ? 0.0735 0.0769 0.0833 -0.0002 0.0053 -0.0258 113 TYR A CE1 771 C CE2 . TYR A 93 ? 0.0812 0.0879 0.1003 0.0075 -0.0070 -0.0323 113 TYR A CE2 772 C CZ . TYR A 93 ? 0.0788 0.0828 0.0905 0.0055 -0.0093 -0.0303 113 TYR A CZ 773 O OH . TYR A 93 ? 0.0992 0.1116 0.1172 0.0016 -0.0177 -0.0549 113 TYR A OH 774 N N . THR A 94 ? 0.0616 0.0702 0.0546 -0.0002 0.0033 -0.0104 114 THR A N 775 C CA . THR A 94 ? 0.0605 0.0750 0.0552 0.0040 -0.0028 -0.0106 114 THR A CA 776 C C . THR A 94 ? 0.0704 0.0754 0.0645 -0.0049 0.0027 -0.0139 114 THR A C 777 O O . THR A 94 ? 0.0692 0.0812 0.0820 -0.0054 0.0022 -0.0174 114 THR A O 778 C CB . THR A 94 ? 0.0689 0.0732 0.0551 0.0037 0.0014 -0.0083 114 THR A CB 779 O OG1 . THR A 94 ? 0.0779 0.0966 0.0473 0.0043 0.0095 -0.0147 114 THR A OG1 780 C CG2 . THR A 94 ? 0.0659 0.0883 0.0627 0.0075 -0.0014 -0.0164 114 THR A CG2 781 N N . ASN A 95 ? 0.0607 0.0724 0.0686 -0.0045 0.0110 -0.0078 115 ASN A N 782 C CA A ASN A 95 ? 0.0740 0.0731 0.0775 -0.0137 0.0160 -0.0039 115 ASN A CA 783 C CA B ASN A 95 ? 0.0729 0.0851 0.0909 -0.0112 0.0217 -0.0044 115 ASN A CA 784 C C . ASN A 95 ? 0.0703 0.0838 0.0738 -0.0126 0.0114 -0.0161 115 ASN A C 785 O O . ASN A 95 ? 0.0704 0.1025 0.0978 -0.0216 0.0137 -0.0169 115 ASN A O 786 C CB A ASN A 95 ? 0.0947 0.0711 0.0688 -0.0161 0.0078 -0.0108 115 ASN A CB 787 C CB B ASN A 95 ? 0.1043 0.1130 0.1048 -0.0117 0.0069 0.0034 115 ASN A CB 788 C CG A ASN A 95 ? 0.1019 0.0686 0.0745 -0.0124 0.0006 -0.0081 115 ASN A CG 789 C CG B ASN A 95 ? 0.1140 0.1153 0.1359 -0.0061 0.0125 -0.0077 115 ASN A CG 790 O OD1 A ASN A 95 ? 0.1756 0.0729 0.0740 0.0013 -0.0139 -0.0094 115 ASN A OD1 791 O OD1 B ASN A 95 ? 0.1531 0.1370 0.1548 -0.0040 0.0090 -0.0262 115 ASN A OD1 792 N ND2 A ASN A 95 ? 0.0994 0.0875 0.0849 -0.0096 -0.0013 0.0037 115 ASN A ND2 793 N ND2 B ASN A 95 ? 0.1375 0.1325 0.1496 0.0071 0.0067 -0.0018 115 ASN A ND2 794 N N . ILE A 96 ? 0.0774 0.0825 0.0723 -0.0112 0.0121 -0.0155 116 ILE A N 795 C CA . ILE A 96 ? 0.0717 0.0899 0.0849 -0.0109 0.0151 -0.0219 116 ILE A CA 796 C C . ILE A 96 ? 0.0621 0.0829 0.0878 -0.0045 0.0166 -0.0195 116 ILE A C 797 O O . ILE A 96 ? 0.0670 0.1045 0.1116 0.0074 0.0119 -0.0293 116 ILE A O 798 C CB . ILE A 96 ? 0.0829 0.0906 0.0946 -0.0109 0.0173 -0.0275 116 ILE A CB 799 C CG1 . ILE A 96 ? 0.1098 0.1017 0.0902 -0.0053 0.0164 -0.0341 116 ILE A CG1 800 C CG2 . ILE A 96 ? 0.0829 0.0995 0.1052 -0.0036 0.0077 -0.0264 116 ILE A CG2 801 C CD1 . ILE A 96 ? 0.0971 0.1159 0.1061 0.0005 -0.0019 -0.0316 116 ILE A CD1 802 N N . LEU A 97 ? 0.0683 0.0733 0.0743 -0.0035 0.0058 -0.0141 117 LEU A N 803 C CA . LEU A 97 ? 0.0683 0.0702 0.0802 -0.0012 0.0054 -0.0126 117 LEU A CA 804 C C . LEU A 97 ? 0.0636 0.0746 0.0926 -0.0035 0.0101 -0.0057 117 LEU A C 805 O O . LEU A 97 ? 0.0727 0.0840 0.1328 0.0014 -0.0079 -0.0040 117 LEU A O 806 C CB . LEU A 97 ? 0.0691 0.0688 0.0765 -0.0012 0.0024 -0.0051 117 LEU A CB 807 C CG . LEU A 97 ? 0.0807 0.0735 0.0740 -0.0085 -0.0006 -0.0089 117 LEU A CG 808 C CD1 . LEU A 97 ? 0.0813 0.0903 0.1001 -0.0090 0.0090 0.0049 117 LEU A CD1 809 C CD2 . LEU A 97 ? 0.0881 0.0838 0.1072 -0.0031 -0.0030 0.0027 117 LEU A CD2 810 N N . LEU A 98 ? 0.0612 0.0719 0.0925 -0.0026 0.0041 -0.0080 118 LEU A N 811 C CA . LEU A 98 ? 0.0847 0.0760 0.0826 -0.0126 0.0026 -0.0073 118 LEU A CA 812 C C . LEU A 98 ? 0.0724 0.0928 0.1106 -0.0147 0.0073 -0.0178 118 LEU A C 813 O O . LEU A 98 ? 0.0752 0.1706 0.1435 -0.0384 0.0149 -0.0379 118 LEU A O 814 C CB . LEU A 98 ? 0.0688 0.0823 0.0855 -0.0101 0.0043 -0.0065 118 LEU A CB 815 C CG . LEU A 98 ? 0.0879 0.0736 0.0871 -0.0051 0.0088 -0.0056 118 LEU A CG 816 C CD1 . LEU A 98 ? 0.1010 0.0740 0.0921 -0.0004 -0.0017 -0.0129 118 LEU A CD1 817 C CD2 . LEU A 98 ? 0.1008 0.0837 0.0824 0.0009 0.0064 -0.0012 118 LEU A CD2 818 N N . GLU A 99 ? 0.0768 0.1010 0.1062 -0.0092 0.0246 -0.0205 119 GLU A N 819 C CA A GLU A 99 ? 0.1035 0.1093 0.1098 -0.0160 0.0397 -0.0108 119 GLU A CA 820 C CA B GLU A 99 ? 0.0962 0.1157 0.1079 -0.0107 0.0345 -0.0135 119 GLU A CA 821 C C . GLU A 99 ? 0.0956 0.1127 0.1221 -0.0138 0.0408 -0.0158 119 GLU A C 822 O O . GLU A 99 ? 0.0953 0.1406 0.1640 -0.0107 0.0522 -0.0122 119 GLU A O 823 C CB A GLU A 99 ? 0.1051 0.1372 0.1213 -0.0128 0.0312 -0.0043 119 GLU A CB 824 C CB B GLU A 99 ? 0.1335 0.1421 0.1325 -0.0117 0.0098 -0.0005 119 GLU A CB 825 C CG A GLU A 99 ? 0.1385 0.1488 0.1316 -0.0098 0.0500 -0.0029 119 GLU A CG 826 C CG B GLU A 99 ? 0.1379 0.1501 0.1447 -0.0030 0.0084 0.0018 119 GLU A CG 827 C CD A GLU A 99 ? 0.1682 0.2211 0.1565 0.0012 0.0309 0.0157 119 GLU A CD 828 C CD B GLU A 99 ? 0.1703 0.1689 0.1881 -0.0206 -0.0059 -0.0094 119 GLU A CD 829 O OE1 A GLU A 99 ? 0.2503 0.2492 0.2657 -0.0093 0.0220 0.0596 119 GLU A OE1 830 O OE1 B GLU A 99 ? 0.2013 0.2241 0.2416 -0.0077 0.0299 -0.0112 119 GLU A OE1 831 O OE2 A GLU A 99 ? 0.2897 0.2195 0.1481 -0.0118 -0.0159 -0.0193 119 GLU A OE2 832 O OE2 B GLU A 99 ? 0.1811 0.1866 0.2111 -0.0253 -0.0115 -0.0319 119 GLU A OE2 833 N N . SER A 100 ? 0.0905 0.1051 0.1120 -0.0092 0.0285 -0.0205 120 SER A N 834 C CA . SER A 100 ? 0.0982 0.1125 0.0974 0.0056 0.0273 -0.0294 120 SER A CA 835 C C . SER A 100 ? 0.0740 0.1059 0.0850 0.0067 0.0031 -0.0310 120 SER A C 836 O O . SER A 100 ? 0.0842 0.1160 0.0783 -0.0085 -0.0101 -0.0155 120 SER A O 837 C CB . SER A 100 ? 0.1132 0.1212 0.0870 0.0113 0.0167 -0.0147 120 SER A CB 838 O OG . SER A 100 ? 0.1252 0.1432 0.1048 0.0326 0.0224 0.0035 120 SER A OG 839 N N . PRO A 101 ? 0.0753 0.1305 0.0984 0.0118 -0.0135 -0.0381 121 PRO A N 840 C CA . PRO A 101 ? 0.1234 0.1710 0.0754 0.0245 -0.0150 -0.0315 121 PRO A CA 841 C C . PRO A 101 ? 0.0960 0.1587 0.0963 -0.0084 -0.0200 -0.0231 121 PRO A C 842 O O . PRO A 101 ? 0.1137 0.2153 0.1253 -0.0352 -0.0230 -0.0058 121 PRO A O 843 C CB . PRO A 101 ? 0.1727 0.1568 0.0986 0.0427 -0.0349 -0.0384 121 PRO A CB 844 C CG . PRO A 101 ? 0.1600 0.1500 0.1701 0.0291 -0.0350 -0.0423 121 PRO A CG 845 C CD . PRO A 101 ? 0.1233 0.1302 0.1490 0.0044 -0.0205 -0.0586 121 PRO A CD 846 N N A ASN A 102 ? 0.0970 0.1132 0.0886 -0.0031 -0.0216 -0.0213 122 ASN A N 847 N N B ASN A 102 ? 0.1032 0.1328 0.1053 -0.0055 -0.0094 -0.0052 122 ASN A N 848 C CA A ASN A 102 ? 0.1034 0.1117 0.0888 -0.0031 -0.0149 -0.0076 122 ASN A CA 849 C CA B ASN A 102 ? 0.1385 0.1295 0.1184 0.0021 -0.0243 -0.0065 122 ASN A CA 850 C C A ASN A 102 ? 0.1016 0.0965 0.1104 0.0094 -0.0203 -0.0246 122 ASN A C 851 C C B ASN A 102 ? 0.1135 0.1213 0.1138 0.0057 -0.0183 -0.0034 122 ASN A C 852 O O A ASN A 102 ? 0.1031 0.1225 0.1499 0.0221 0.0131 -0.0165 122 ASN A O 853 O O B ASN A 102 ? 0.1175 0.1250 0.0883 0.0103 -0.0295 0.0102 122 ASN A O 854 C CB A ASN A 102 ? 0.1045 0.1056 0.0744 -0.0002 -0.0156 -0.0016 122 ASN A CB 855 C CB B ASN A 102 ? 0.1454 0.1432 0.1431 -0.0046 -0.0133 0.0103 122 ASN A CB 856 C CG A ASN A 102 ? 0.1074 0.1145 0.0780 -0.0024 -0.0235 -0.0087 122 ASN A CG 857 C CG B ASN A 102 ? 0.1503 0.1450 0.1492 -0.0048 -0.0230 0.0209 122 ASN A CG 858 O OD1 A ASN A 102 ? 0.1158 0.1532 0.1011 0.0022 -0.0409 -0.0242 122 ASN A OD1 859 O OD1 B ASN A 102 ? 0.1752 0.1394 0.1482 -0.0190 -0.0006 0.0628 122 ASN A OD1 860 N ND2 A ASN A 102 ? 0.1226 0.1223 0.0741 0.0145 -0.0148 -0.0096 122 ASN A ND2 861 N ND2 B ASN A 102 ? 0.2093 0.1781 0.1615 0.0027 -0.0120 0.0005 122 ASN A ND2 862 N N . GLY A 103 ? 0.0964 0.0997 0.0877 -0.0029 -0.0031 -0.0158 123 GLY A N 863 C CA . GLY A 103 ? 0.0869 0.0966 0.0928 -0.0059 0.0006 -0.0178 123 GLY A CA 864 C C . GLY A 103 ? 0.0726 0.0939 0.0600 0.0000 0.0114 -0.0128 123 GLY A C 865 O O . GLY A 103 ? 0.0726 0.1133 0.0674 -0.0142 0.0180 -0.0213 123 GLY A O 866 N N . SER A 104 ? 0.0749 0.0978 0.0649 0.0004 0.0133 -0.0174 124 SER A N 867 C CA . SER A 104 ? 0.0687 0.0944 0.0640 0.0026 0.0068 -0.0081 124 SER A CA 868 C C . SER A 104 ? 0.0663 0.0886 0.0689 -0.0072 0.0083 -0.0229 124 SER A C 869 O O . SER A 104 ? 0.0760 0.1110 0.1242 -0.0150 0.0197 -0.0078 124 SER A O 870 C CB . SER A 104 ? 0.0832 0.0954 0.0729 -0.0054 0.0097 -0.0149 124 SER A CB 871 O OG . SER A 104 ? 0.1047 0.1222 0.0597 0.0019 0.0083 -0.0166 124 SER A OG 872 N N . GLU A 105 ? 0.0714 0.0932 0.0756 -0.0008 0.0017 -0.0243 125 GLU A N 873 C CA A GLU A 105 ? 0.0710 0.1065 0.0770 0.0018 0.0017 -0.0220 125 GLU A CA 874 C CA B GLU A 105 ? 0.0711 0.1089 0.0791 0.0020 0.0012 -0.0265 125 GLU A CA 875 C C . GLU A 105 ? 0.0639 0.0928 0.0831 0.0065 0.0055 -0.0289 125 GLU A C 876 O O . GLU A 105 ? 0.0616 0.1097 0.0907 0.0015 0.0062 -0.0267 125 GLU A O 877 C CB A GLU A 105 ? 0.0978 0.1128 0.0884 0.0035 0.0045 -0.0158 125 GLU A CB 878 C CB B GLU A 105 ? 0.1013 0.1185 0.0973 0.0033 -0.0014 -0.0172 125 GLU A CB 879 C CG A GLU A 105 ? 0.1241 0.1260 0.0885 0.0053 0.0111 -0.0106 125 GLU A CG 880 C CG B GLU A 105 ? 0.1238 0.1577 0.1060 0.0059 -0.0043 -0.0331 125 GLU A CG 881 C CD A GLU A 105 ? 0.1423 0.1710 0.0951 0.0017 0.0043 -0.0428 125 GLU A CD 882 C CD B GLU A 105 ? 0.1304 0.1861 0.1297 0.0281 0.0074 -0.0164 125 GLU A CD 883 O OE1 A GLU A 105 ? 0.1276 0.2855 0.1070 -0.0340 0.0266 -0.0828 125 GLU A OE1 884 O OE1 B GLU A 105 ? 0.2060 0.2020 0.1740 0.0644 -0.0053 -0.0454 125 GLU A OE1 885 O OE2 A GLU A 105 ? 0.1558 0.2201 0.1109 -0.0178 0.0033 -0.0229 125 GLU A OE2 886 O OE2 B GLU A 105 ? 0.1704 0.2204 0.1527 0.0302 0.0294 -0.0010 125 GLU A OE2 887 N N . ALA A 106 ? 0.0759 0.0869 0.0730 0.0008 0.0006 -0.0197 126 ALA A N 888 C CA . ALA A 106 ? 0.0771 0.0719 0.0712 -0.0021 0.0083 -0.0151 126 ALA A CA 889 C C . ALA A 106 ? 0.0608 0.0783 0.0702 0.0006 0.0050 -0.0134 126 ALA A C 890 O O . ALA A 106 ? 0.0595 0.0740 0.0811 0.0031 0.0060 -0.0116 126 ALA A O 891 C CB . ALA A 106 ? 0.0703 0.0879 0.0842 -0.0049 0.0136 -0.0159 126 ALA A CB 892 N N . LEU A 107 ? 0.0712 0.0795 0.0857 0.0004 0.0079 -0.0068 127 LEU A N 893 C CA . LEU A 107 ? 0.0757 0.0837 0.0870 -0.0074 0.0000 -0.0010 127 LEU A CA 894 C C . LEU A 107 ? 0.0729 0.0690 0.0752 -0.0048 0.0083 -0.0074 127 LEU A C 895 O O . LEU A 107 ? 0.0651 0.0832 0.0748 0.0038 0.0039 -0.0043 127 LEU A O 896 C CB A LEU A 107 ? 0.0866 0.0832 0.1002 0.0030 0.0052 0.0091 127 LEU A CB 897 C CB B LEU A 107 ? 0.0940 0.0870 0.1106 -0.0001 0.0024 0.0036 127 LEU A CB 898 C CG A LEU A 107 ? 0.0946 0.0865 0.1027 -0.0102 -0.0070 0.0085 127 LEU A CG 899 C CG B LEU A 107 ? 0.1157 0.0979 0.1061 -0.0019 0.0040 0.0023 127 LEU A CG 900 C CD1 A LEU A 107 ? 0.1065 0.1004 0.1042 -0.0014 -0.0067 0.0075 127 LEU A CD1 901 C CD1 B LEU A 107 ? 0.1202 0.1104 0.1219 0.0088 0.0058 0.0052 127 LEU A CD1 902 C CD2 A LEU A 107 ? 0.1222 0.0934 0.1264 -0.0016 -0.0053 0.0014 127 LEU A CD2 903 C CD2 B LEU A 107 ? 0.1132 0.1032 0.1131 0.0000 -0.0040 0.0030 127 LEU A CD2 904 N N . ASN A 108 ? 0.0648 0.0784 0.0772 -0.0064 0.0129 -0.0145 128 ASN A N 905 C CA . ASN A 108 ? 0.0597 0.0777 0.0698 -0.0047 0.0182 -0.0155 128 ASN A CA 906 C C . ASN A 108 ? 0.0630 0.0737 0.0573 -0.0058 0.0056 -0.0083 128 ASN A C 907 O O . ASN A 108 ? 0.0643 0.0811 0.0692 -0.0022 0.0076 -0.0132 128 ASN A O 908 C CB . ASN A 108 ? 0.0730 0.0972 0.0810 -0.0103 0.0100 -0.0261 128 ASN A CB 909 C CG . ASN A 108 ? 0.0761 0.0991 0.0971 -0.0194 0.0140 -0.0312 128 ASN A CG 910 O OD1 . ASN A 108 ? 0.0970 0.0818 0.1207 -0.0071 0.0118 -0.0322 128 ASN A OD1 911 N ND2 . ASN A 108 ? 0.1207 0.1139 0.0992 -0.0335 0.0207 -0.0391 128 ASN A ND2 912 N N . ALA A 109 ? 0.0660 0.0707 0.0586 -0.0052 0.0119 -0.0143 129 ALA A N 913 C CA . ALA A 109 ? 0.0632 0.0681 0.0558 -0.0010 0.0019 -0.0083 129 ALA A CA 914 C C . ALA A 109 ? 0.0613 0.0524 0.0555 0.0023 0.0020 -0.0084 129 ALA A C 915 O O . ALA A 109 ? 0.0632 0.0679 0.0520 0.0074 0.0034 -0.0073 129 ALA A O 916 C CB . ALA A 109 ? 0.0672 0.0718 0.0612 -0.0068 -0.0050 -0.0019 129 ALA A CB 917 N N . LEU A 110 ? 0.0525 0.0660 0.0568 0.0010 0.0023 -0.0053 130 LEU A N 918 C CA . LEU A 110 ? 0.0535 0.0651 0.0555 -0.0013 -0.0006 -0.0068 130 LEU A CA 919 C C . LEU A 110 ? 0.0551 0.0634 0.0489 -0.0017 -0.0038 -0.0040 130 LEU A C 920 O O . LEU A 110 ? 0.0595 0.0724 0.0516 0.0045 -0.0037 -0.0026 130 LEU A O 921 C CB . LEU A 110 ? 0.0581 0.0690 0.0639 -0.0004 -0.0062 -0.0078 130 LEU A CB 922 C CG . LEU A 110 ? 0.0656 0.0876 0.0640 -0.0011 -0.0098 -0.0037 130 LEU A CG 923 C CD1 . LEU A 110 ? 0.0810 0.0959 0.0741 -0.0042 -0.0092 -0.0162 130 LEU A CD1 924 C CD2 . LEU A 110 ? 0.0767 0.1120 0.0825 0.0061 -0.0225 -0.0102 130 LEU A CD2 925 N N . LYS A 111 ? 0.0567 0.0598 0.0534 -0.0015 0.0008 -0.0007 131 LYS A N 926 C CA . LYS A 111 ? 0.0595 0.0582 0.0519 -0.0043 -0.0023 -0.0003 131 LYS A CA 927 C C . LYS A 111 ? 0.0628 0.0633 0.0437 0.0020 0.0011 -0.0031 131 LYS A C 928 O O . LYS A 111 ? 0.0605 0.0714 0.0484 -0.0016 0.0032 0.0055 131 LYS A O 929 C CB . LYS A 111 ? 0.0652 0.0594 0.0617 -0.0003 0.0012 -0.0024 131 LYS A CB 930 C CG . LYS A 111 ? 0.0753 0.0696 0.0700 0.0017 -0.0052 0.0066 131 LYS A CG 931 C CD . LYS A 111 ? 0.0878 0.0711 0.0903 0.0064 -0.0082 0.0026 131 LYS A CD 932 C CE . LYS A 111 ? 0.0876 0.0775 0.0951 0.0039 -0.0063 -0.0015 131 LYS A CE 933 N NZ . LYS A 111 ? 0.1398 0.0811 0.1216 -0.0020 -0.0207 -0.0121 131 LYS A NZ 934 N N . PHE A 112 ? 0.0575 0.0676 0.0506 0.0047 0.0044 0.0026 132 PHE A N 935 C CA . PHE A 112 ? 0.0527 0.0642 0.0482 0.0006 0.0044 0.0023 132 PHE A CA 936 C C . PHE A 112 ? 0.0609 0.0657 0.0458 0.0033 0.0017 0.0018 132 PHE A C 937 O O . PHE A 112 ? 0.0591 0.0843 0.0469 0.0046 0.0016 0.0024 132 PHE A O 938 C CB . PHE A 112 ? 0.0601 0.0626 0.0457 -0.0005 0.0028 0.0007 132 PHE A CB 939 C CG . PHE A 112 ? 0.0740 0.0678 0.0490 -0.0106 -0.0010 0.0002 132 PHE A CG 940 C CD1 . PHE A 112 ? 0.0813 0.1153 0.0693 -0.0290 -0.0070 -0.0078 132 PHE A CD1 941 C CD2 . PHE A 112 ? 0.0892 0.0912 0.0608 -0.0053 0.0064 -0.0136 132 PHE A CD2 942 C CE1 . PHE A 112 ? 0.1300 0.1213 0.0884 -0.0398 -0.0082 -0.0164 132 PHE A CE1 943 C CE2 . PHE A 112 ? 0.1251 0.0946 0.0674 0.0030 0.0034 -0.0198 132 PHE A CE2 944 C CZ . PHE A 112 ? 0.1617 0.1138 0.1018 -0.0127 0.0020 -0.0251 132 PHE A CZ 945 N N . VAL A 113 ? 0.0586 0.0630 0.0506 0.0064 -0.0036 -0.0007 133 VAL A N 946 C CA . VAL A 113 ? 0.0601 0.0619 0.0447 0.0025 0.0002 0.0030 133 VAL A CA 947 C C . VAL A 113 ? 0.0540 0.0592 0.0437 0.0002 -0.0015 0.0020 133 VAL A C 948 O O . VAL A 113 ? 0.0651 0.0663 0.0532 0.0057 -0.0018 -0.0078 133 VAL A O 949 C CB . VAL A 113 ? 0.0584 0.0653 0.0635 0.0002 0.0060 0.0017 133 VAL A CB 950 C CG1 . VAL A 113 ? 0.0615 0.0873 0.0641 0.0012 0.0089 -0.0073 133 VAL A CG1 951 C CG2 . VAL A 113 ? 0.0690 0.0721 0.0687 0.0006 0.0177 0.0004 133 VAL A CG2 952 N N . VAL A 114 ? 0.0630 0.0623 0.0359 0.0036 -0.0006 0.0004 134 VAL A N 953 C CA . VAL A 114 ? 0.0683 0.0625 0.0389 -0.0038 -0.0003 0.0018 134 VAL A CA 954 C C . VAL A 114 ? 0.0659 0.0660 0.0339 0.0022 -0.0029 -0.0025 134 VAL A C 955 O O . VAL A 114 ? 0.0669 0.0837 0.0381 -0.0010 0.0013 -0.0077 134 VAL A O 956 C CB . VAL A 114 ? 0.0736 0.0749 0.0456 0.0052 -0.0059 0.0036 134 VAL A CB 957 C CG1 . VAL A 114 ? 0.0801 0.0791 0.0542 -0.0009 -0.0039 0.0063 134 VAL A CG1 958 C CG2 . VAL A 114 ? 0.0714 0.0898 0.0578 0.0082 -0.0115 0.0031 134 VAL A CG2 959 N N . HIS A 115 ? 0.0519 0.0669 0.0388 0.0037 -0.0038 -0.0037 135 HIS A N 960 C CA . HIS A 115 ? 0.0523 0.0551 0.0455 0.0027 -0.0014 0.0017 135 HIS A CA 961 C C . HIS A 115 ? 0.0570 0.0569 0.0325 0.0068 0.0019 -0.0011 135 HIS A C 962 O O . HIS A 115 ? 0.0555 0.0594 0.0438 0.0006 0.0056 -0.0036 135 HIS A O 963 C CB . HIS A 115 ? 0.0632 0.0607 0.0450 0.0084 -0.0039 0.0005 135 HIS A CB 964 C CG . HIS A 115 ? 0.0675 0.0550 0.0361 0.0044 -0.0058 0.0007 135 HIS A CG 965 N ND1 . HIS A 115 ? 0.0696 0.0590 0.0357 0.0047 -0.0061 0.0011 135 HIS A ND1 966 C CD2 . HIS A 115 ? 0.0629 0.0578 0.0372 0.0012 -0.0024 -0.0002 135 HIS A CD2 967 C CE1 . HIS A 115 ? 0.0604 0.0632 0.0403 0.0032 0.0038 0.0034 135 HIS A CE1 968 N NE2 . HIS A 115 ? 0.0556 0.0603 0.0375 0.0056 0.0010 -0.0029 135 HIS A NE2 969 N N . ILE A 116 ? 0.0558 0.0568 0.0374 0.0038 0.0032 -0.0005 136 ILE A N 970 C CA . ILE A 116 ? 0.0567 0.0581 0.0366 0.0021 -0.0017 -0.0029 136 ILE A CA 971 C C . ILE A 116 ? 0.0566 0.0557 0.0368 0.0032 0.0013 -0.0005 136 ILE A C 972 O O . ILE A 116 ? 0.0583 0.0624 0.0480 0.0064 0.0026 -0.0030 136 ILE A O 973 C CB . ILE A 116 ? 0.0651 0.0646 0.0412 0.0005 0.0043 -0.0009 136 ILE A CB 974 C CG1 . ILE A 116 ? 0.0685 0.0708 0.0473 0.0023 -0.0027 -0.0061 136 ILE A CG1 975 C CG2 . ILE A 116 ? 0.0631 0.0663 0.0474 -0.0013 -0.0031 -0.0008 136 ILE A CG2 976 C CD1 . ILE A 116 ? 0.0806 0.0818 0.0473 0.0077 -0.0030 -0.0031 136 ILE A CD1 977 N N . ILE A 117 ? 0.0547 0.0596 0.0356 0.0055 0.0027 -0.0032 137 ILE A N 978 C CA . ILE A 117 ? 0.0649 0.0571 0.0375 0.0026 -0.0002 -0.0046 137 ILE A CA 979 C C . ILE A 117 ? 0.0613 0.0566 0.0394 0.0006 -0.0022 -0.0064 137 ILE A C 980 O O . ILE A 117 ? 0.0630 0.0673 0.0484 0.0050 -0.0024 -0.0110 137 ILE A O 981 C CB . ILE A 117 ? 0.0693 0.0621 0.0436 0.0002 -0.0026 0.0004 137 ILE A CB 982 C CG1 . ILE A 117 ? 0.0737 0.0613 0.0484 -0.0023 0.0016 0.0003 137 ILE A CG1 983 C CG2 . ILE A 117 ? 0.0739 0.0699 0.0459 -0.0061 -0.0022 -0.0064 137 ILE A CG2 984 C CD1 . ILE A 117 ? 0.0733 0.0675 0.0631 -0.0025 -0.0041 0.0010 137 ILE A CD1 985 N N . GLY A 118 ? 0.0545 0.0587 0.0423 0.0045 0.0003 -0.0017 138 GLY A N 986 C CA . GLY A 118 ? 0.0603 0.0528 0.0440 -0.0023 -0.0013 -0.0004 138 GLY A CA 987 C C . GLY A 118 ? 0.0591 0.0497 0.0347 -0.0043 0.0026 -0.0050 138 GLY A C 988 O O . GLY A 118 ? 0.0557 0.0679 0.0360 -0.0011 0.0020 -0.0047 138 GLY A O 989 N N . ASP A 119 ? 0.0483 0.0478 0.0353 -0.0021 -0.0026 -0.0026 139 ASP A N 990 C CA . ASP A 119 ? 0.0512 0.0564 0.0343 0.0022 -0.0041 -0.0009 139 ASP A CA 991 C C . ASP A 119 ? 0.0557 0.0576 0.0285 0.0021 -0.0040 -0.0061 139 ASP A C 992 O O . ASP A 119 ? 0.0561 0.0636 0.0455 0.0060 -0.0088 -0.0106 139 ASP A O 993 C CB . ASP A 119 ? 0.0499 0.0590 0.0365 0.0000 -0.0007 -0.0021 139 ASP A CB 994 C CG . ASP A 119 ? 0.0652 0.0589 0.0305 0.0001 -0.0052 -0.0056 139 ASP A CG 995 O OD1 . ASP A 119 ? 0.0842 0.0595 0.0345 0.0007 0.0029 -0.0056 139 ASP A OD1 996 O OD2 . ASP A 119 ? 0.0721 0.0686 0.0310 -0.0031 0.0005 -0.0062 139 ASP A OD2 997 N N . ILE A 120 ? 0.0525 0.0551 0.0378 0.0057 -0.0001 -0.0080 140 ILE A N 998 C CA . ILE A 120 ? 0.0623 0.0578 0.0358 0.0048 -0.0021 -0.0007 140 ILE A CA 999 C C . ILE A 120 ? 0.0545 0.0637 0.0358 0.0058 -0.0037 -0.0039 140 ILE A C 1000 O O . ILE A 120 ? 0.0719 0.0686 0.0355 0.0178 0.0000 -0.0035 140 ILE A O 1001 C CB . ILE A 120 ? 0.0668 0.0562 0.0447 0.0006 -0.0019 -0.0082 140 ILE A CB 1002 C CG1 . ILE A 120 ? 0.0688 0.0562 0.0422 0.0006 -0.0019 -0.0017 140 ILE A CG1 1003 C CG2 . ILE A 120 ? 0.0718 0.0565 0.0663 -0.0003 0.0025 -0.0062 140 ILE A CG2 1004 C CD1 . ILE A 120 ? 0.0735 0.0743 0.0666 -0.0029 0.0053 0.0022 140 ILE A CD1 1005 N N . HIS A 121 ? 0.0513 0.0558 0.0339 0.0033 -0.0027 -0.0057 141 HIS A N 1006 C CA . HIS A 121 ? 0.0602 0.0548 0.0347 0.0019 -0.0020 -0.0119 141 HIS A CA 1007 C C . HIS A 121 ? 0.0587 0.0583 0.0377 0.0033 -0.0044 -0.0084 141 HIS A C 1008 O O . HIS A 121 ? 0.0722 0.0791 0.0479 0.0038 0.0038 -0.0172 141 HIS A O 1009 C CB . HIS A 121 ? 0.0624 0.0572 0.0367 0.0016 -0.0026 -0.0089 141 HIS A CB 1010 C CG . HIS A 121 ? 0.0589 0.0587 0.0433 0.0014 -0.0003 -0.0033 141 HIS A CG 1011 N ND1 . HIS A 121 ? 0.0612 0.0571 0.0438 0.0013 0.0006 -0.0054 141 HIS A ND1 1012 C CD2 . HIS A 121 ? 0.0597 0.0635 0.0460 -0.0032 -0.0011 -0.0088 141 HIS A CD2 1013 C CE1 . HIS A 121 ? 0.0620 0.0559 0.0475 -0.0015 -0.0025 0.0005 141 HIS A CE1 1014 N NE2 . HIS A 121 ? 0.0646 0.0637 0.0614 -0.0060 -0.0002 -0.0084 141 HIS A NE2 1015 N N . GLN A 122 ? 0.0560 0.0657 0.0395 0.0025 -0.0029 -0.0121 142 GLN A N 1016 C CA . GLN A 122 ? 0.0581 0.0626 0.0459 -0.0004 -0.0018 -0.0039 142 GLN A CA 1017 C C . GLN A 122 ? 0.0564 0.0645 0.0313 -0.0003 0.0007 -0.0080 142 GLN A C 1018 O O . GLN A 122 ? 0.0501 0.0796 0.0329 0.0004 0.0005 -0.0035 142 GLN A O 1019 C CB . GLN A 122 ? 0.0563 0.0667 0.0513 -0.0003 -0.0097 -0.0092 142 GLN A CB 1020 C CG . GLN A 122 ? 0.0677 0.0685 0.0584 -0.0047 -0.0085 -0.0032 142 GLN A CG 1021 C CD . GLN A 122 ? 0.0612 0.0710 0.0461 -0.0050 0.0032 0.0000 142 GLN A CD 1022 O OE1 . GLN A 122 ? 0.0608 0.0759 0.0589 0.0008 -0.0019 0.0047 142 GLN A OE1 1023 N NE2 . GLN A 122 ? 0.0656 0.0733 0.0453 -0.0008 -0.0055 -0.0009 142 GLN A NE2 1024 N N . PRO A 123 ? 0.0593 0.0610 0.0385 0.0026 0.0017 -0.0067 143 PRO A N 1025 C CA . PRO A 123 ? 0.0655 0.0590 0.0397 -0.0011 0.0008 -0.0017 143 PRO A CA 1026 C C . PRO A 123 ? 0.0530 0.0568 0.0408 0.0119 0.0020 -0.0043 143 PRO A C 1027 O O . PRO A 123 ? 0.0606 0.0586 0.0463 0.0097 0.0011 0.0000 143 PRO A O 1028 C CB . PRO A 123 ? 0.0707 0.0578 0.0495 0.0057 0.0024 -0.0078 143 PRO A CB 1029 C CG . PRO A 123 ? 0.0675 0.0766 0.0517 0.0062 0.0032 -0.0096 143 PRO A CG 1030 C CD . PRO A 123 ? 0.0608 0.0728 0.0394 0.0032 0.0036 -0.0014 143 PRO A CD 1031 N N . LEU A 124 ? 0.0506 0.0652 0.0378 0.0029 -0.0027 -0.0085 144 LEU A N 1032 C CA . LEU A 124 ? 0.0630 0.0597 0.0384 0.0081 -0.0015 -0.0140 144 LEU A CA 1033 C C . LEU A 124 ? 0.0565 0.0623 0.0381 -0.0002 -0.0004 -0.0125 144 LEU A C 1034 O O . LEU A 124 ? 0.0657 0.1017 0.0370 0.0006 -0.0011 -0.0095 144 LEU A O 1035 C CB . LEU A 124 ? 0.0584 0.0693 0.0447 0.0059 -0.0028 -0.0042 144 LEU A CB 1036 C CG . LEU A 124 ? 0.0633 0.0785 0.0525 0.0074 0.0038 -0.0081 144 LEU A CG 1037 C CD1 . LEU A 124 ? 0.0752 0.0801 0.0619 0.0031 0.0036 -0.0061 144 LEU A CD1 1038 C CD2 . LEU A 124 ? 0.0690 0.0724 0.0662 0.0061 -0.0007 -0.0020 144 LEU A CD2 1039 N N . HIS A 125 ? 0.0551 0.0562 0.0408 0.0043 0.0036 -0.0041 145 HIS A N 1040 C CA . HIS A 125 ? 0.0519 0.0601 0.0359 0.0081 0.0016 -0.0033 145 HIS A CA 1041 C C . HIS A 125 ? 0.0454 0.0603 0.0383 0.0057 -0.0035 -0.0038 145 HIS A C 1042 O O . HIS A 125 ? 0.0677 0.0649 0.0407 0.0048 0.0072 0.0012 145 HIS A O 1043 C CB . HIS A 125 ? 0.0530 0.0625 0.0424 0.0077 0.0011 0.0027 145 HIS A CB 1044 C CG . HIS A 125 ? 0.0605 0.0618 0.0321 0.0050 -0.0017 -0.0023 145 HIS A CG 1045 N ND1 . HIS A 125 ? 0.0637 0.0606 0.0481 0.0082 0.0028 -0.0046 145 HIS A ND1 1046 C CD2 . HIS A 125 ? 0.0639 0.0615 0.0455 0.0013 0.0020 -0.0047 145 HIS A CD2 1047 C CE1 . HIS A 125 ? 0.0803 0.0659 0.0447 0.0035 0.0078 0.0020 145 HIS A CE1 1048 N NE2 . HIS A 125 ? 0.0693 0.0569 0.0463 -0.0006 0.0011 0.0000 145 HIS A NE2 1049 N N . ASP A 126 ? 0.0572 0.0586 0.0389 0.0086 -0.0006 -0.0017 146 ASP A N 1050 C CA . ASP A 126 ? 0.0599 0.0576 0.0478 0.0067 -0.0053 -0.0042 146 ASP A CA 1051 C C . ASP A 126 ? 0.0596 0.0619 0.0396 0.0095 -0.0023 -0.0036 146 ASP A C 1052 O O . ASP A 126 ? 0.0779 0.0676 0.0821 0.0223 -0.0235 -0.0080 146 ASP A O 1053 C CB . ASP A 126 ? 0.0656 0.0570 0.0421 0.0044 -0.0016 -0.0029 146 ASP A CB 1054 C CG . ASP A 126 ? 0.0651 0.0584 0.0372 0.0010 -0.0049 -0.0063 146 ASP A CG 1055 O OD1 . ASP A 126 ? 0.0763 0.0731 0.0498 0.0000 0.0028 -0.0042 146 ASP A OD1 1056 O OD2 . ASP A 126 ? 0.0664 0.0922 0.0497 0.0074 -0.0048 0.0152 146 ASP A OD2 1057 N N . GLU A 127 ? 0.0683 0.0630 0.0532 0.0088 -0.0077 -0.0084 147 GLU A N 1058 C CA . GLU A 127 ? 0.0719 0.0686 0.0466 0.0175 -0.0073 -0.0035 147 GLU A CA 1059 C C . GLU A 127 ? 0.0680 0.0601 0.0426 0.0112 0.0003 0.0017 147 GLU A C 1060 O O . GLU A 127 ? 0.0822 0.0615 0.0501 0.0126 -0.0126 -0.0019 147 GLU A O 1061 C CB . GLU A 127 ? 0.0683 0.0736 0.0562 0.0089 -0.0033 -0.0038 147 GLU A CB 1062 C CG . GLU A 127 ? 0.0719 0.0829 0.0639 0.0163 -0.0059 -0.0122 147 GLU A CG 1063 C CD . GLU A 127 ? 0.0903 0.0820 0.0516 0.0176 -0.0078 -0.0154 147 GLU A CD 1064 O OE1 . GLU A 127 ? 0.0895 0.0800 0.0674 0.0198 -0.0118 -0.0197 147 GLU A OE1 1065 O OE2 . GLU A 127 ? 0.0838 0.0890 0.0661 0.0273 -0.0147 -0.0110 147 GLU A OE2 1066 N N . ASN A 128 ? 0.0704 0.0623 0.0412 0.0152 -0.0066 -0.0072 148 ASN A N 1067 C CA . ASN A 128 ? 0.0788 0.0700 0.0461 0.0131 -0.0142 -0.0096 148 ASN A CA 1068 C C . ASN A 128 ? 0.0747 0.0776 0.0483 0.0126 -0.0125 -0.0108 148 ASN A C 1069 O O . ASN A 128 ? 0.0744 0.0863 0.0661 0.0123 -0.0081 -0.0228 148 ASN A O 1070 C CB . ASN A 128 ? 0.0768 0.0746 0.0486 0.0087 -0.0125 -0.0052 148 ASN A CB 1071 C CG . ASN A 128 ? 0.0940 0.0837 0.0489 0.0136 -0.0167 -0.0066 148 ASN A CG 1072 O OD1 . ASN A 128 ? 0.0937 0.1039 0.0635 0.0143 -0.0189 -0.0241 148 ASN A OD1 1073 N ND2 . ASN A 128 ? 0.1042 0.1195 0.0716 0.0296 -0.0251 -0.0021 148 ASN A ND2 1074 N N . LEU A 129 ? 0.0744 0.0799 0.0561 0.0109 -0.0108 -0.0126 149 LEU A N 1075 C CA . LEU A 129 ? 0.0776 0.0848 0.0664 0.0073 -0.0083 -0.0067 149 LEU A CA 1076 C C . LEU A 129 ? 0.0848 0.0852 0.0457 0.0146 -0.0088 -0.0007 149 LEU A C 1077 O O . LEU A 129 ? 0.0829 0.1050 0.0491 0.0264 -0.0136 -0.0029 149 LEU A O 1078 C CB . LEU A 129 ? 0.0839 0.0995 0.0779 0.0160 -0.0136 -0.0228 149 LEU A CB 1079 C CG . LEU A 129 ? 0.0848 0.1192 0.0929 0.0173 -0.0087 -0.0195 149 LEU A CG 1080 C CD1 . LEU A 129 ? 0.1024 0.1272 0.1085 0.0194 -0.0203 -0.0145 149 LEU A CD1 1081 C CD2 . LEU A 129 ? 0.0895 0.1501 0.1098 0.0138 0.0071 -0.0303 149 LEU A CD2 1082 N N . GLU A 130 ? 0.0790 0.0871 0.0616 -0.0026 -0.0119 0.0060 150 GLU A N 1083 C CA . GLU A 130 ? 0.0999 0.0822 0.0757 0.0039 -0.0225 0.0105 150 GLU A CA 1084 C C . GLU A 130 ? 0.0926 0.0785 0.0491 0.0008 -0.0186 0.0055 150 GLU A C 1085 O O . GLU A 130 ? 0.1026 0.0838 0.0691 -0.0024 -0.0231 0.0158 150 GLU A O 1086 C CB A GLU A 130 ? 0.1048 0.1127 0.1087 -0.0005 -0.0078 0.0213 150 GLU A CB 1087 C CB B GLU A 130 ? 0.0882 0.0913 0.0864 -0.0020 -0.0283 0.0163 150 GLU A CB 1088 C CG A GLU A 130 ? 0.1057 0.1523 0.1433 0.0159 0.0152 0.0238 150 GLU A CG 1089 C CG B GLU A 130 ? 0.0809 0.0863 0.0863 -0.0141 -0.0312 0.0082 150 GLU A CG 1090 C CD A GLU A 130 ? 0.1389 0.1856 0.2053 0.0152 -0.0257 0.0108 150 GLU A CD 1091 C CD B GLU A 130 ? 0.0910 0.1196 0.1164 -0.0134 -0.0175 0.0205 150 GLU A CD 1092 O OE1 A GLU A 130 ? 0.1252 0.2527 0.2444 0.0109 0.0211 0.0389 150 GLU A OE1 1093 O OE1 B GLU A 130 ? 0.0876 0.1287 0.1471 -0.0330 -0.0099 0.0260 150 GLU A OE1 1094 O OE2 A GLU A 130 ? 0.1617 0.2284 0.2436 0.0207 -0.0077 -0.0277 150 GLU A OE2 1095 O OE2 B GLU A 130 ? 0.0838 0.1501 0.1465 0.0051 -0.0280 0.0189 150 GLU A OE2 1096 N N . ALA A 131 ? 0.1021 0.0904 0.0402 0.0057 -0.0168 0.0004 151 ALA A N 1097 C CA . ALA A 131 ? 0.1049 0.0949 0.0464 0.0138 -0.0134 -0.0016 151 ALA A CA 1098 C C . ALA A 131 ? 0.0884 0.0772 0.0424 0.0105 -0.0059 -0.0045 151 ALA A C 1099 O O . ALA A 131 ? 0.1007 0.0810 0.0445 0.0103 -0.0085 -0.0025 151 ALA A O 1100 C CB . ALA A 131 ? 0.1215 0.1062 0.0702 0.0148 -0.0111 -0.0159 151 ALA A CB 1101 N N . GLY A 132 ? 0.0926 0.0722 0.0405 0.0101 -0.0017 0.0005 152 GLY A N 1102 C CA . GLY A 132 ? 0.0749 0.0608 0.0488 0.0053 -0.0094 -0.0003 152 GLY A CA 1103 C C . GLY A 132 ? 0.0760 0.0636 0.0427 0.0065 -0.0052 -0.0060 152 GLY A C 1104 O O . GLY A 132 ? 0.0676 0.0737 0.0450 0.0098 -0.0102 -0.0061 152 GLY A O 1105 N N . GLY A 133 ? 0.0704 0.0742 0.0535 0.0080 -0.0021 -0.0018 153 GLY A N 1106 C CA . GLY A 133 ? 0.0641 0.0908 0.0600 0.0052 -0.0023 0.0016 153 GLY A CA 1107 C C . GLY A 133 ? 0.0731 0.0902 0.0480 0.0044 -0.0057 0.0017 153 GLY A C 1108 O O . GLY A 133 ? 0.0757 0.1053 0.0734 0.0046 0.0025 0.0125 153 GLY A O 1109 N N . ASN A 134 ? 0.0731 0.0821 0.0555 -0.0005 -0.0007 -0.0023 154 ASN A N 1110 C CA . ASN A 134 ? 0.0823 0.0813 0.0679 -0.0047 -0.0009 -0.0004 154 ASN A CA 1111 C C . ASN A 134 ? 0.0835 0.0893 0.0778 -0.0096 -0.0023 0.0031 154 ASN A C 1112 O O . ASN A 134 ? 0.1225 0.0979 0.0902 -0.0262 -0.0161 0.0040 154 ASN A O 1113 C CB . ASN A 134 ? 0.0901 0.0834 0.0776 0.0008 -0.0016 -0.0025 154 ASN A CB 1114 C CG . ASN A 134 ? 0.0974 0.0852 0.0733 0.0067 -0.0044 -0.0001 154 ASN A CG 1115 O OD1 . ASN A 134 ? 0.0993 0.1052 0.1138 0.0084 -0.0089 0.0258 154 ASN A OD1 1116 N ND2 . ASN A 134 ? 0.0889 0.1062 0.0849 0.0016 -0.0060 0.0018 154 ASN A ND2 1117 N N . GLY A 135 ? 0.0867 0.0930 0.0683 -0.0171 -0.0085 0.0053 155 GLY A N 1118 C CA . GLY A 135 ? 0.0954 0.1105 0.0765 -0.0233 -0.0143 0.0002 155 GLY A CA 1119 C C . GLY A 135 ? 0.0835 0.1269 0.0825 -0.0251 -0.0162 -0.0018 155 GLY A C 1120 O O . GLY A 135 ? 0.0784 0.2232 0.1071 -0.0331 -0.0160 -0.0069 155 GLY A O 1121 N N . ILE A 136 ? 0.0793 0.1200 0.0631 -0.0073 -0.0071 0.0164 156 ILE A N 1122 C CA . ILE A 136 ? 0.0716 0.1302 0.0819 0.0025 -0.0029 0.0226 156 ILE A CA 1123 C C . ILE A 136 ? 0.0695 0.1243 0.0712 -0.0119 -0.0106 0.0160 156 ILE A C 1124 O O . ILE A 136 ? 0.0707 0.1227 0.0847 -0.0045 -0.0174 0.0179 156 ILE A O 1125 C CB . ILE A 136 ? 0.0802 0.1280 0.0990 0.0106 0.0064 0.0160 156 ILE A CB 1126 C CG1 . ILE A 136 ? 0.1025 0.1324 0.1146 0.0136 0.0064 0.0217 156 ILE A CG1 1127 C CG2 . ILE A 136 ? 0.0912 0.1206 0.1009 0.0133 0.0104 0.0118 156 ILE A CG2 1128 C CD1 . ILE A 136 ? 0.1538 0.1393 0.1358 0.0159 0.0146 0.0013 156 ILE A CD1 1129 N N . ASP A 137 ? 0.0903 0.1274 0.0627 -0.0217 -0.0037 0.0162 157 ASP A N 1130 C CA . ASP A 137 ? 0.0842 0.1200 0.0606 -0.0239 -0.0027 0.0115 157 ASP A CA 1131 C C . ASP A 137 ? 0.1056 0.1067 0.0536 -0.0201 -0.0057 0.0164 157 ASP A C 1132 O O . ASP A 137 ? 0.0889 0.1631 0.0892 -0.0026 -0.0084 0.0261 157 ASP A O 1133 C CB . ASP A 137 ? 0.1209 0.1505 0.1112 -0.0401 -0.0212 -0.0087 157 ASP A CB 1134 C CG . ASP A 137 ? 0.1858 0.1838 0.1363 -0.0349 0.0035 -0.0231 157 ASP A CG 1135 O OD1 . ASP A 137 ? 0.2063 0.2475 0.1613 -0.0367 0.0491 -0.0434 157 ASP A OD1 1136 O OD2 . ASP A 137 ? 0.3450 0.2697 0.1979 -0.0791 -0.0275 -0.0862 157 ASP A OD2 1137 N N . VAL A 138 ? 0.0890 0.1012 0.0547 -0.0114 -0.0044 0.0119 158 VAL A N 1138 C CA . VAL A 138 ? 0.0804 0.0968 0.0658 -0.0083 -0.0010 0.0001 158 VAL A CA 1139 C C . VAL A 138 ? 0.1015 0.1028 0.0578 -0.0173 -0.0035 0.0015 158 VAL A C 1140 O O . VAL A 138 ? 0.1242 0.0959 0.0841 -0.0196 0.0159 0.0072 158 VAL A O 1141 C CB . VAL A 138 ? 0.0732 0.0942 0.0679 -0.0098 0.0033 0.0006 158 VAL A CB 1142 C CG1 . VAL A 138 ? 0.0815 0.0924 0.0719 0.0000 0.0000 -0.0020 158 VAL A CG1 1143 C CG2 . VAL A 138 ? 0.0750 0.1041 0.0767 -0.0105 0.0010 0.0005 158 VAL A CG2 1144 N N . THR A 139 ? 0.0827 0.0938 0.0646 -0.0164 0.0003 -0.0018 159 THR A N 1145 C CA . THR A 139 ? 0.0937 0.0939 0.0782 -0.0261 -0.0011 0.0031 159 THR A CA 1146 C C . THR A 139 ? 0.1008 0.0973 0.0708 -0.0230 0.0057 -0.0042 159 THR A C 1147 O O . THR A 139 ? 0.1024 0.1063 0.0690 -0.0142 -0.0006 -0.0083 159 THR A O 1148 C CB . THR A 139 ? 0.0981 0.1313 0.0794 -0.0417 -0.0011 0.0052 159 THR A CB 1149 O OG1 . THR A 139 ? 0.1368 0.1639 0.0965 -0.0527 -0.0267 0.0149 159 THR A OG1 1150 C CG2 . THR A 139 ? 0.1185 0.1493 0.1272 -0.0337 0.0018 0.0300 159 THR A CG2 1151 N N . TYR A 140 ? 0.1037 0.0908 0.0618 -0.0262 0.0075 -0.0001 160 TYR A N 1152 C CA . TYR A 140 ? 0.1007 0.0902 0.0649 -0.0111 0.0046 0.0005 160 TYR A CA 1153 C C . TYR A 140 ? 0.0925 0.1012 0.0735 -0.0133 0.0097 0.0105 160 TYR A C 1154 O O . TYR A 140 ? 0.1412 0.1043 0.1052 -0.0086 0.0247 0.0093 160 TYR A O 1155 C CB . TYR A 140 ? 0.1026 0.0867 0.0603 -0.0120 0.0084 -0.0033 160 TYR A CB 1156 C CG . TYR A 140 ? 0.0821 0.0871 0.0610 -0.0099 0.0118 -0.0036 160 TYR A CG 1157 C CD1 . TYR A 140 ? 0.0929 0.0895 0.0630 -0.0105 0.0130 0.0026 160 TYR A CD1 1158 C CD2 . TYR A 140 ? 0.0754 0.0854 0.0584 -0.0127 0.0115 -0.0011 160 TYR A CD2 1159 C CE1 . TYR A 140 ? 0.0652 0.1065 0.0614 -0.0046 0.0114 0.0040 160 TYR A CE1 1160 C CE2 . TYR A 140 ? 0.0663 0.0762 0.0657 -0.0027 0.0062 -0.0047 160 TYR A CE2 1161 C CZ . TYR A 140 ? 0.0727 0.1048 0.0538 0.0001 0.0039 -0.0034 160 TYR A CZ 1162 O OH . TYR A 140 ? 0.0963 0.1061 0.0676 -0.0079 -0.0060 -0.0073 160 TYR A OH 1163 N N A ASP A 141 ? 0.1054 0.1052 0.0741 -0.0124 0.0124 0.0107 161 ASP A N 1164 N N B ASP A 141 ? 0.1060 0.1013 0.0711 -0.0123 0.0107 0.0140 161 ASP A N 1165 C CA A ASP A 141 ? 0.1269 0.1193 0.0789 -0.0120 0.0151 0.0193 161 ASP A CA 1166 C CA B ASP A 141 ? 0.1246 0.1145 0.0725 -0.0111 0.0135 0.0211 161 ASP A CA 1167 C C A ASP A 141 ? 0.1440 0.1143 0.0915 -0.0129 0.0201 0.0149 161 ASP A C 1168 C C B ASP A 141 ? 0.1438 0.1106 0.0888 -0.0137 0.0203 0.0146 161 ASP A C 1169 O O A ASP A 141 ? 0.1894 0.1210 0.1249 -0.0007 0.0343 0.0162 161 ASP A O 1170 O O B ASP A 141 ? 0.1874 0.1183 0.1212 -0.0009 0.0339 0.0168 161 ASP A O 1171 C CB A ASP A 141 ? 0.1291 0.1280 0.1144 0.0008 0.0069 0.0171 161 ASP A CB 1172 C CB B ASP A 141 ? 0.1257 0.1148 0.1015 0.0009 0.0085 0.0189 161 ASP A CB 1173 C CG A ASP A 141 ? 0.1266 0.1637 0.1304 0.0127 0.0207 0.0399 161 ASP A CG 1174 C CG B ASP A 141 ? 0.1260 0.1346 0.1120 0.0181 0.0179 0.0326 161 ASP A CG 1175 O OD1 A ASP A 141 ? 0.1351 0.2035 0.1286 0.0112 0.0279 0.0399 161 ASP A OD1 1176 O OD1 B ASP A 141 ? 0.1265 0.1510 0.0958 0.0296 0.0331 0.0286 161 ASP A OD1 1177 O OD2 A ASP A 141 ? 0.1973 0.1647 0.1557 0.0395 0.0039 0.0224 161 ASP A OD2 1178 O OD2 B ASP A 141 ? 0.1497 0.1371 0.0965 0.0083 -0.0045 0.0219 161 ASP A OD2 1179 N N . GLY A 142 ? 0.1509 0.1129 0.0688 -0.0236 0.0205 0.0122 162 GLY A N 1180 C CA . GLY A 142 ? 0.1775 0.1218 0.0959 -0.0306 0.0150 -0.0036 162 GLY A CA 1181 C C . GLY A 142 ? 0.2249 0.1207 0.0900 -0.0377 0.0137 -0.0109 162 GLY A C 1182 O O . GLY A 142 ? 0.2641 0.1732 0.1199 -0.0658 0.0192 -0.0385 162 GLY A O 1183 N N . GLU A 143 ? 0.2436 0.1248 0.0988 -0.0327 0.0422 -0.0034 163 GLU A N 1184 C CA . GLU A 143 ? 0.2750 0.1302 0.1035 0.0030 0.0456 0.0045 163 GLU A CA 1185 C C . GLU A 143 ? 0.2286 0.1076 0.0840 -0.0228 0.0481 -0.0116 163 GLU A C 1186 O O . GLU A 143 ? 0.1858 0.1077 0.0888 -0.0254 0.0216 -0.0057 163 GLU A O 1187 C CB . GLU A 143 ? 0.2960 0.1731 0.1577 0.0286 0.0196 0.0124 163 GLU A CB 1188 C CG . GLU A 143 ? 0.3220 0.2744 0.2152 0.0294 0.0632 -0.0112 163 GLU A CG 1189 C CD . GLU A 143 ? 0.3227 0.2810 0.2566 0.0032 0.0607 0.0103 163 GLU A CD 1190 O OE1 . GLU A 143 ? 0.3646 0.2978 0.3471 -0.0358 0.0226 0.0200 163 GLU A OE1 1191 O OE2 . GLU A 143 ? 0.2873 0.2553 0.2934 -0.0331 0.0849 0.0432 163 GLU A OE2 1192 N N . THR A 144 ? 0.1938 0.1298 0.1011 -0.0578 0.0380 -0.0118 164 THR A N 1193 C CA . THR A 144 ? 0.1334 0.1154 0.1074 -0.0355 0.0241 -0.0144 164 THR A CA 1194 C C . THR A 144 ? 0.1251 0.1007 0.1010 -0.0331 0.0017 0.0019 164 THR A C 1195 O O . THR A 144 ? 0.1453 0.1037 0.1441 -0.0312 0.0191 -0.0025 164 THR A O 1196 C CB . THR A 144 ? 0.1485 0.1620 0.1398 -0.0503 0.0198 -0.0385 164 THR A CB 1197 O OG1 . THR A 144 ? 0.1526 0.2305 0.1999 -0.0816 0.0214 -0.0319 164 THR A OG1 1198 C CG2 . THR A 144 ? 0.1922 0.2073 0.1771 -0.0255 0.0009 -0.0091 164 THR A CG2 1199 N N . THR A 145 ? 0.0969 0.0921 0.0880 -0.0178 0.0092 0.0034 165 THR A N 1200 C CA . THR A 145 ? 0.0985 0.0868 0.0822 -0.0226 0.0001 0.0004 165 THR A CA 1201 C C . THR A 145 ? 0.0833 0.0928 0.0690 -0.0236 -0.0017 0.0027 165 THR A C 1202 O O . THR A 145 ? 0.0835 0.1016 0.0866 -0.0231 -0.0039 0.0015 165 THR A O 1203 C CB . THR A 145 ? 0.1242 0.1003 0.0947 -0.0259 -0.0171 0.0087 165 THR A CB 1204 O OG1 . THR A 145 ? 0.1187 0.1142 0.1227 -0.0201 -0.0250 0.0213 165 THR A OG1 1205 C CG2 . THR A 145 ? 0.1298 0.1046 0.0978 -0.0337 -0.0129 -0.0004 165 THR A CG2 1206 N N . ASN A 146 ? 0.0751 0.0873 0.0872 -0.0148 -0.0116 0.0113 166 ASN A N 1207 C CA . ASN A 146 ? 0.0744 0.0830 0.0778 -0.0100 -0.0112 0.0058 166 ASN A CA 1208 C C . ASN A 146 ? 0.0761 0.0815 0.0584 -0.0032 -0.0034 0.0061 166 ASN A C 1209 O O . ASN A 146 ? 0.0640 0.0856 0.0661 -0.0042 -0.0027 0.0075 166 ASN A O 1210 C CB . ASN A 146 ? 0.0942 0.0873 0.0743 -0.0167 -0.0159 0.0066 166 ASN A CB 1211 C CG . ASN A 146 ? 0.0954 0.1013 0.0519 -0.0104 -0.0171 0.0045 166 ASN A CG 1212 O OD1 . ASN A 146 ? 0.0857 0.1171 0.0621 -0.0117 -0.0188 -0.0006 166 ASN A OD1 1213 N ND2 . ASN A 146 ? 0.1207 0.1225 0.1273 -0.0032 -0.0020 -0.0200 166 ASN A ND2 1214 N N . LEU A 147 ? 0.0610 0.0833 0.0625 -0.0020 -0.0059 0.0048 167 LEU A N 1215 C CA . LEU A 147 ? 0.0564 0.0819 0.0569 -0.0005 -0.0026 0.0042 167 LEU A CA 1216 C C . LEU A 147 ? 0.0573 0.0745 0.0478 0.0036 -0.0012 0.0111 167 LEU A C 1217 O O . LEU A 147 ? 0.0591 0.0959 0.0530 0.0035 0.0053 -0.0048 167 LEU A O 1218 C CB . LEU A 147 ? 0.0695 0.0860 0.0704 0.0016 -0.0047 0.0063 167 LEU A CB 1219 C CG . LEU A 147 ? 0.0725 0.0843 0.0946 -0.0018 -0.0017 0.0016 167 LEU A CG 1220 C CD1 . LEU A 147 ? 0.0949 0.0911 0.0891 -0.0015 0.0001 0.0007 167 LEU A CD1 1221 C CD2 . LEU A 147 ? 0.0851 0.0865 0.0925 0.0011 -0.0020 0.0033 167 LEU A CD2 1222 N N . HIS A 148 ? 0.0541 0.0748 0.0513 0.0032 -0.0021 0.0043 168 HIS A N 1223 C CA . HIS A 148 ? 0.0531 0.0653 0.0532 0.0028 -0.0066 -0.0044 168 HIS A CA 1224 C C . HIS A 148 ? 0.0636 0.0708 0.0441 -0.0042 -0.0051 -0.0009 168 HIS A C 1225 O O . HIS A 148 ? 0.0456 0.0772 0.0499 0.0034 -0.0006 0.0011 168 HIS A O 1226 C CB . HIS A 148 ? 0.0597 0.0712 0.0510 0.0057 -0.0092 0.0004 168 HIS A CB 1227 C CG . HIS A 148 ? 0.0606 0.0716 0.0483 0.0089 -0.0018 -0.0012 168 HIS A CG 1228 N ND1 . HIS A 148 ? 0.0629 0.0726 0.0514 0.0127 -0.0036 0.0038 168 HIS A ND1 1229 C CD2 . HIS A 148 ? 0.0616 0.0687 0.0565 0.0023 -0.0102 0.0043 168 HIS A CD2 1230 C CE1 . HIS A 148 ? 0.0642 0.0674 0.0493 0.0029 -0.0075 -0.0013 168 HIS A CE1 1231 N NE2 . HIS A 148 ? 0.0534 0.0718 0.0468 0.0035 -0.0108 -0.0036 168 HIS A NE2 1232 N N . HIS A 149 ? 0.0602 0.0700 0.0539 -0.0053 -0.0062 0.0049 169 HIS A N 1233 C CA . HIS A 149 ? 0.0614 0.0725 0.0504 0.0008 -0.0021 0.0029 169 HIS A CA 1234 C C . HIS A 149 ? 0.0573 0.0619 0.0483 -0.0023 -0.0069 0.0008 169 HIS A C 1235 O O . HIS A 149 ? 0.0695 0.0805 0.0519 0.0042 -0.0088 0.0064 169 HIS A O 1236 C CB . HIS A 149 ? 0.0809 0.0735 0.0644 -0.0032 -0.0055 0.0004 169 HIS A CB 1237 C CG . HIS A 149 ? 0.0768 0.0781 0.0692 0.0001 -0.0058 0.0018 169 HIS A CG 1238 N ND1 . HIS A 149 ? 0.1155 0.0868 0.0667 0.0094 -0.0040 0.0023 169 HIS A ND1 1239 C CD2 . HIS A 149 ? 0.1193 0.0934 0.1046 0.0228 0.0138 0.0049 169 HIS A CD2 1240 C CE1 . HIS A 149 ? 0.1118 0.0756 0.0853 -0.0022 -0.0177 -0.0030 169 HIS A CE1 1241 N NE2 . HIS A 149 ? 0.1280 0.1030 0.1181 0.0358 -0.0043 0.0001 169 HIS A NE2 1242 N N . ILE A 150 ? 0.0588 0.0727 0.0471 -0.0010 -0.0001 0.0017 170 ILE A N 1243 C CA . ILE A 150 ? 0.0583 0.0704 0.0460 -0.0013 0.0050 0.0065 170 ILE A CA 1244 C C . ILE A 150 ? 0.0576 0.0697 0.0385 0.0034 0.0077 0.0017 170 ILE A C 1245 O O . ILE A 150 ? 0.0624 0.0817 0.0430 0.0003 0.0002 0.0000 170 ILE A O 1246 C CB . ILE A 150 ? 0.0530 0.0811 0.0611 -0.0056 0.0042 -0.0028 170 ILE A CB 1247 C CG1 . ILE A 150 ? 0.0594 0.0854 0.0639 0.0009 0.0065 -0.0043 170 ILE A CG1 1248 C CG2 . ILE A 150 ? 0.0575 0.0851 0.0708 -0.0061 -0.0051 -0.0002 170 ILE A CG2 1249 C CD1 . ILE A 150 ? 0.0595 0.0962 0.0705 0.0029 0.0074 -0.0093 170 ILE A CD1 1250 N N . TRP A 151 ? 0.0463 0.0714 0.0465 -0.0031 0.0042 0.0029 171 TRP A N 1251 C CA . TRP A 151 ? 0.0580 0.0693 0.0443 -0.0038 -0.0029 -0.0002 171 TRP A CA 1252 C C . TRP A 151 ? 0.0601 0.0694 0.0458 -0.0025 0.0019 -0.0012 171 TRP A C 1253 O O . TRP A 151 ? 0.0608 0.0886 0.0592 -0.0058 -0.0018 -0.0084 171 TRP A O 1254 C CB . TRP A 151 ? 0.0587 0.0711 0.0524 -0.0034 0.0000 0.0008 171 TRP A CB 1255 C CG . TRP A 151 ? 0.0717 0.0787 0.0454 0.0036 0.0071 -0.0002 171 TRP A CG 1256 C CD1 . TRP A 151 ? 0.0703 0.0756 0.0602 0.0008 0.0064 -0.0013 171 TRP A CD1 1257 C CD2 . TRP A 151 ? 0.0648 0.0715 0.0492 0.0009 0.0060 -0.0003 171 TRP A CD2 1258 N NE1 . TRP A 151 ? 0.0639 0.0875 0.0673 0.0088 0.0044 -0.0033 171 TRP A NE1 1259 C CE2 . TRP A 151 ? 0.0672 0.0771 0.0656 0.0059 0.0034 -0.0004 171 TRP A CE2 1260 C CE3 . TRP A 151 ? 0.0721 0.0885 0.0551 0.0020 -0.0046 -0.0003 171 TRP A CE3 1261 C CZ2 . TRP A 151 ? 0.0875 0.0832 0.0623 0.0127 0.0020 -0.0021 171 TRP A CZ2 1262 C CZ3 . TRP A 151 ? 0.0939 0.0870 0.0634 -0.0026 -0.0050 -0.0018 171 TRP A CZ3 1263 C CH2 . TRP A 151 ? 0.1035 0.0896 0.0567 0.0010 0.0037 -0.0086 171 TRP A CH2 1264 N N . ASP A 152 ? 0.0562 0.0724 0.0482 0.0030 -0.0046 -0.0025 172 ASP A N 1265 C CA . ASP A 152 ? 0.0462 0.0692 0.0475 -0.0056 0.0044 0.0035 172 ASP A CA 1266 C C . ASP A 152 ? 0.0483 0.0753 0.0412 -0.0032 0.0050 0.0013 172 ASP A C 1267 O O . ASP A 152 ? 0.0500 0.0766 0.0561 -0.0008 -0.0006 -0.0029 172 ASP A O 1268 C CB . ASP A 152 ? 0.0450 0.0666 0.0515 0.0016 0.0015 0.0028 172 ASP A CB 1269 C CG . ASP A 152 ? 0.0571 0.0732 0.0360 0.0036 -0.0038 0.0039 172 ASP A CG 1270 O OD1 . ASP A 152 ? 0.0563 0.0794 0.0506 -0.0059 0.0000 0.0068 172 ASP A OD1 1271 O OD2 . ASP A 152 ? 0.0760 0.0880 0.0530 0.0111 0.0124 -0.0080 172 ASP A OD2 1272 N N . THR A 153 ? 0.0500 0.0735 0.0404 -0.0030 0.0027 0.0072 173 THR A N 1273 C CA . THR A 153 ? 0.0651 0.0739 0.0413 0.0003 0.0017 0.0063 173 THR A CA 1274 C C . THR A 153 ? 0.0679 0.0664 0.0416 0.0011 0.0053 -0.0019 173 THR A C 1275 O O . THR A 153 ? 0.0710 0.0753 0.0422 -0.0009 0.0082 0.0025 173 THR A O 1276 C CB . THR A 153 ? 0.0715 0.0878 0.0487 0.0010 0.0077 -0.0038 173 THR A CB 1277 O OG1 . THR A 153 ? 0.0829 0.1204 0.0601 0.0019 0.0199 -0.0060 173 THR A OG1 1278 C CG2 . THR A 153 ? 0.0844 0.0851 0.0724 0.0087 0.0025 -0.0021 173 THR A CG2 1279 N N . ASN A 154 ? 0.0693 0.0778 0.0446 -0.0080 0.0035 -0.0041 174 ASN A N 1280 C CA . ASN A 154 ? 0.0678 0.0667 0.0494 -0.0014 0.0071 -0.0028 174 ASN A CA 1281 C C . ASN A 154 ? 0.0563 0.0748 0.0421 -0.0130 0.0072 -0.0008 174 ASN A C 1282 O O . ASN A 154 ? 0.0802 0.0771 0.0461 -0.0057 0.0140 0.0027 174 ASN A O 1283 C CB . ASN A 154 ? 0.0691 0.0839 0.0616 -0.0080 0.0108 -0.0070 174 ASN A CB 1284 C CG . ASN A 154 ? 0.0751 0.0794 0.0665 -0.0125 0.0020 -0.0062 174 ASN A CG 1285 O OD1 . ASN A 154 ? 0.0939 0.1013 0.0635 -0.0166 0.0086 -0.0148 174 ASN A OD1 1286 N ND2 . ASN A 154 ? 0.1203 0.0942 0.0976 -0.0346 0.0144 -0.0067 174 ASN A ND2 1287 N N . MET A 155 ? 0.0583 0.0741 0.0479 -0.0097 0.0039 -0.0044 175 MET A N 1288 C CA . MET A 155 ? 0.0680 0.0738 0.0462 -0.0062 0.0029 -0.0028 175 MET A CA 1289 C C . MET A 155 ? 0.0621 0.0702 0.0421 0.0002 0.0083 -0.0032 175 MET A C 1290 O O . MET A 155 ? 0.0575 0.0882 0.0407 -0.0027 0.0091 -0.0026 175 MET A O 1291 C CB . MET A 155 ? 0.0592 0.0813 0.0495 -0.0010 0.0058 -0.0004 175 MET A CB 1292 C CG . MET A 155 ? 0.0631 0.0856 0.0615 -0.0045 -0.0011 0.0006 175 MET A CG 1293 S SD . MET A 155 ? 0.0732 0.0931 0.0576 0.0094 0.0068 -0.0034 175 MET A SD 1294 C CE . MET A 155 ? 0.0815 0.0854 0.0635 0.0067 -0.0007 -0.0002 175 MET A CE 1295 N N . PRO A 156 ? 0.0579 0.0715 0.0439 -0.0029 0.0045 0.0006 176 PRO A N 1296 C CA . PRO A 156 ? 0.0659 0.0715 0.0414 -0.0054 -0.0008 0.0015 176 PRO A CA 1297 C C . PRO A 156 ? 0.0515 0.0752 0.0377 -0.0040 0.0124 0.0031 176 PRO A C 1298 O O . PRO A 156 ? 0.0715 0.0874 0.0462 -0.0058 -0.0010 0.0013 176 PRO A O 1299 C CB . PRO A 156 ? 0.0667 0.0768 0.0506 -0.0064 0.0033 0.0024 176 PRO A CB 1300 C CG . PRO A 156 ? 0.0734 0.0772 0.0527 -0.0123 -0.0014 0.0043 176 PRO A CG 1301 C CD . PRO A 156 ? 0.0646 0.0659 0.0459 -0.0020 0.0060 0.0021 176 PRO A CD 1302 N N . GLU A 157 ? 0.0650 0.0743 0.0408 -0.0016 0.0061 0.0031 177 GLU A N 1303 C CA . GLU A 157 ? 0.0805 0.0763 0.0368 0.0059 0.0027 0.0042 177 GLU A CA 1304 C C . GLU A 157 ? 0.0773 0.0719 0.0431 0.0046 0.0051 0.0044 177 GLU A C 1305 O O . GLU A 157 ? 0.1006 0.0882 0.0428 0.0055 0.0049 0.0102 177 GLU A O 1306 C CB . GLU A 157 ? 0.0864 0.0764 0.0509 0.0063 0.0074 -0.0024 177 GLU A CB 1307 C CG . GLU A 157 ? 0.0837 0.0784 0.0590 0.0103 0.0089 -0.0078 177 GLU A CG 1308 C CD . GLU A 157 ? 0.1124 0.0752 0.0596 -0.0024 0.0178 -0.0042 177 GLU A CD 1309 O OE1 . GLU A 157 ? 0.1308 0.0898 0.0731 -0.0041 0.0286 -0.0184 177 GLU A OE1 1310 O OE2 . GLU A 157 ? 0.1393 0.0969 0.1041 -0.0293 0.0206 -0.0279 177 GLU A OE2 1311 N N . GLU A 158 ? 0.0715 0.0785 0.0468 -0.0023 0.0024 -0.0009 178 GLU A N 1312 C CA . GLU A 158 ? 0.0785 0.0774 0.0431 -0.0030 0.0033 0.0032 178 GLU A CA 1313 C C . GLU A 158 ? 0.0649 0.0860 0.0435 -0.0115 0.0039 0.0054 178 GLU A C 1314 O O . GLU A 158 ? 0.0870 0.0946 0.0462 -0.0144 0.0046 0.0118 178 GLU A O 1315 C CB . GLU A 158 ? 0.0731 0.0800 0.0524 -0.0048 0.0074 0.0002 178 GLU A CB 1316 C CG . GLU A 158 ? 0.0869 0.0900 0.0447 -0.0032 0.0076 0.0031 178 GLU A CG 1317 C CD . GLU A 158 ? 0.0912 0.0999 0.0412 -0.0020 0.0107 0.0089 178 GLU A CD 1318 O OE1 . GLU A 158 ? 0.0834 0.1621 0.0570 0.0196 0.0111 -0.0055 178 GLU A OE1 1319 O OE2 . GLU A 158 ? 0.0803 0.1359 0.0572 -0.0144 0.0022 0.0013 178 GLU A OE2 1320 N N . ALA A 159 ? 0.0726 0.0723 0.0484 -0.0008 0.0112 -0.0012 179 ALA A N 1321 C CA . ALA A 159 ? 0.0677 0.0770 0.0450 0.0014 0.0047 0.0005 179 ALA A CA 1322 C C . ALA A 159 ? 0.0632 0.0820 0.0421 -0.0024 0.0035 -0.0060 179 ALA A C 1323 O O . ALA A 159 ? 0.0780 0.0965 0.0420 0.0036 0.0057 -0.0074 179 ALA A O 1324 C CB . ALA A 159 ? 0.0687 0.0752 0.0600 0.0005 0.0050 0.0012 179 ALA A CB 1325 N N . ALA A 160 ? 0.0659 0.0704 0.0454 -0.0011 0.0038 0.0000 180 ALA A N 1326 C CA . ALA A 160 ? 0.0767 0.0789 0.0446 0.0056 -0.0012 0.0073 180 ALA A CA 1327 C C . ALA A 160 ? 0.0769 0.0782 0.0399 0.0051 0.0060 0.0042 180 ALA A C 1328 O O . ALA A 160 ? 0.0909 0.0963 0.0649 0.0038 -0.0074 0.0188 180 ALA A O 1329 C CB . ALA A 160 ? 0.0717 0.0808 0.0510 0.0034 0.0016 0.0060 180 ALA A CB 1330 N N . GLY A 161 ? 0.0880 0.0792 0.0443 -0.0031 0.0074 0.0076 181 GLY A N 1331 C CA . GLY A 161 ? 0.0903 0.0842 0.0574 -0.0061 0.0126 0.0117 181 GLY A CA 1332 C C . GLY A 161 ? 0.1200 0.0801 0.0604 -0.0083 -0.0036 0.0063 181 GLY A C 1333 O O . GLY A 161 ? 0.1845 0.0828 0.0808 -0.0003 0.0025 0.0159 181 GLY A O 1334 N N . GLY A 162 ? 0.1046 0.0807 0.0698 -0.0031 0.0203 0.0044 182 GLY A N 1335 C CA . GLY A 162 ? 0.1133 0.0770 0.0821 -0.0061 0.0194 0.0019 182 GLY A CA 1336 C C . GLY A 162 ? 0.0963 0.0773 0.0829 0.0005 0.0163 -0.0037 182 GLY A C 1337 O O . GLY A 162 ? 0.1006 0.0812 0.0780 0.0035 0.0141 -0.0047 182 GLY A O 1338 N N . TYR A 163 ? 0.1350 0.0812 0.0838 0.0116 0.0174 -0.0108 183 TYR A N 1339 C CA . TYR A 163 ? 0.1181 0.0948 0.0944 0.0017 0.0224 -0.0086 183 TYR A CA 1340 C C . TYR A 163 ? 0.1130 0.0915 0.0951 -0.0025 0.0070 -0.0194 183 TYR A C 1341 O O . TYR A 163 ? 0.1204 0.1256 0.1122 -0.0047 0.0253 -0.0255 183 TYR A O 1342 C CB . TYR A 163 ? 0.1150 0.1247 0.0929 0.0038 0.0091 0.0002 183 TYR A CB 1343 C CG . TYR A 163 ? 0.1332 0.1229 0.1170 -0.0082 0.0076 -0.0054 183 TYR A CG 1344 C CD1 . TYR A 163 ? 0.1440 0.1194 0.1436 -0.0027 0.0015 -0.0182 183 TYR A CD1 1345 C CD2 . TYR A 163 ? 0.1648 0.1481 0.1445 -0.0312 0.0230 -0.0063 183 TYR A CD2 1346 C CE1 . TYR A 163 ? 0.2000 0.1179 0.1751 -0.0101 0.0145 -0.0247 183 TYR A CE1 1347 C CE2 . TYR A 163 ? 0.2325 0.1466 0.1829 -0.0258 0.0354 -0.0203 183 TYR A CE2 1348 C CZ . TYR A 163 ? 0.2475 0.1134 0.1853 -0.0150 0.0341 0.0032 183 TYR A CZ 1349 O OH . TYR A 163 ? 0.3633 0.1186 0.2630 -0.0284 0.0704 0.0081 183 TYR A OH 1350 N N . SER A 164 ? 0.1312 0.0855 0.1150 0.0171 -0.0081 -0.0295 184 SER A N 1351 C CA . SER A 164 ? 0.1313 0.1047 0.1417 0.0213 -0.0161 -0.0391 184 SER A CA 1352 C C . SER A 164 ? 0.1344 0.1045 0.1083 0.0208 -0.0104 -0.0406 184 SER A C 1353 O O . SER A 164 ? 0.1246 0.1131 0.1180 0.0339 -0.0129 -0.0462 184 SER A O 1354 C CB . SER A 164 ? 0.1733 0.1228 0.2380 0.0194 -0.0234 0.0061 184 SER A CB 1355 O OG . SER A 164 ? 0.2127 0.2564 0.1905 0.0501 -0.0342 0.0461 184 SER A OG 1356 N N . LEU A 165 ? 0.1320 0.1227 0.1331 0.0215 -0.0168 -0.0558 185 LEU A N 1357 C CA . LEU A 165 ? 0.1304 0.1164 0.1202 0.0217 -0.0244 -0.0565 185 LEU A CA 1358 C C . LEU A 165 ? 0.1146 0.1159 0.1055 0.0242 -0.0103 -0.0446 185 LEU A C 1359 O O . LEU A 165 ? 0.1507 0.1111 0.1202 0.0390 -0.0275 -0.0557 185 LEU A O 1360 C CB . LEU A 165 ? 0.1204 0.1652 0.1459 0.0171 -0.0048 -0.0508 185 LEU A CB 1361 C CG . LEU A 165 ? 0.1049 0.1938 0.1611 0.0126 -0.0080 -0.0562 185 LEU A CG 1362 C CD1 . LEU A 165 ? 0.1468 0.1944 0.1643 -0.0059 0.0049 -0.0501 185 LEU A CD1 1363 C CD2 . LEU A 165 ? 0.1429 0.1913 0.1871 0.0372 0.0146 -0.0417 185 LEU A CD2 1364 N N . SER A 166 ? 0.1359 0.1107 0.1180 0.0357 -0.0274 -0.0337 186 SER A N 1365 C CA . SER A 166 ? 0.1475 0.0964 0.1198 0.0388 -0.0355 -0.0327 186 SER A CA 1366 C C . SER A 166 ? 0.1329 0.0839 0.0946 0.0293 -0.0337 -0.0158 186 SER A C 1367 O O . SER A 166 ? 0.1186 0.0926 0.0918 0.0137 -0.0346 -0.0124 186 SER A O 1368 C CB . SER A 166 ? 0.1995 0.1288 0.1593 0.0613 -0.0422 -0.0020 186 SER A CB 1369 O OG . SER A 166 ? 0.2464 0.1493 0.1650 0.0210 -0.0283 0.0062 186 SER A OG 1370 N N . VAL A 167 ? 0.1211 0.0853 0.1087 0.0180 -0.0222 -0.0094 187 VAL A N 1371 C CA . VAL A 167 ? 0.1195 0.0813 0.0893 0.0118 -0.0124 -0.0125 187 VAL A CA 1372 C C . VAL A 167 ? 0.0946 0.0816 0.0644 0.0097 -0.0186 -0.0218 187 VAL A C 1373 O O . VAL A 167 ? 0.1139 0.0732 0.0664 0.0102 -0.0078 -0.0119 187 VAL A O 1374 C CB . VAL A 167 ? 0.1225 0.0884 0.1066 0.0032 -0.0110 -0.0173 187 VAL A CB 1375 C CG1 . VAL A 167 ? 0.1138 0.1007 0.0923 0.0047 -0.0019 -0.0125 187 VAL A CG1 1376 C CG2 . VAL A 167 ? 0.1649 0.0963 0.1433 -0.0054 -0.0164 -0.0002 187 VAL A CG2 1377 N N . ALA A 168 ? 0.1141 0.0888 0.0685 0.0152 -0.0124 -0.0199 188 ALA A N 1378 C CA . ALA A 168 ? 0.0988 0.0946 0.0609 0.0129 -0.0160 -0.0163 188 ALA A CA 1379 C C . ALA A 168 ? 0.1031 0.0852 0.0550 0.0144 -0.0179 -0.0104 188 ALA A C 1380 O O . ALA A 168 ? 0.1154 0.0873 0.0627 0.0124 -0.0167 -0.0028 188 ALA A O 1381 C CB . ALA A 168 ? 0.0984 0.1064 0.0658 0.0179 -0.0059 -0.0118 188 ALA A CB 1382 N N . LYS A 169 ? 0.0995 0.0876 0.0528 0.0148 -0.0126 -0.0109 189 LYS A N 1383 C CA . LYS A 169 ? 0.0926 0.0851 0.0608 0.0088 -0.0072 0.0000 189 LYS A CA 1384 C C . LYS A 169 ? 0.0831 0.0868 0.0471 0.0006 -0.0119 0.0033 189 LYS A C 1385 O O . LYS A 169 ? 0.0857 0.0813 0.0731 0.0084 -0.0091 0.0033 189 LYS A O 1386 C CB . LYS A 169 ? 0.0860 0.0926 0.0827 0.0135 0.0019 0.0004 189 LYS A CB 1387 C CG . LYS A 169 ? 0.0893 0.1109 0.0951 0.0123 -0.0070 0.0068 189 LYS A CG 1388 C CD . LYS A 169 ? 0.1106 0.1198 0.0976 0.0027 -0.0091 0.0110 189 LYS A CD 1389 C CE . LYS A 169 ? 0.0982 0.1291 0.1056 0.0079 -0.0096 0.0116 189 LYS A CE 1390 N NZ . LYS A 169 ? 0.1336 0.1449 0.1110 0.0030 -0.0026 0.0203 189 LYS A NZ 1391 N N . THR A 170 ? 0.0824 0.0740 0.0534 0.0033 -0.0085 0.0017 190 THR A N 1392 C CA . THR A 170 ? 0.0964 0.0730 0.0526 0.0012 -0.0109 0.0002 190 THR A CA 1393 C C . THR A 170 ? 0.0699 0.0752 0.0378 0.0029 0.0036 -0.0020 190 THR A C 1394 O O . THR A 170 ? 0.0903 0.0755 0.0414 0.0000 -0.0060 -0.0015 190 THR A O 1395 C CB . THR A 170 ? 0.1011 0.0859 0.0639 0.0012 -0.0067 0.0061 190 THR A CB 1396 O OG1 . THR A 170 ? 0.1413 0.0982 0.0844 0.0153 -0.0060 0.0229 190 THR A OG1 1397 C CG2 . THR A 170 ? 0.1064 0.0936 0.0743 -0.0038 0.0052 0.0034 190 THR A CG2 1398 N N . TYR A 171 ? 0.0809 0.0695 0.0411 -0.0025 -0.0015 0.0001 191 TYR A N 1399 C CA . TYR A 171 ? 0.0747 0.0678 0.0561 -0.0005 -0.0045 -0.0041 191 TYR A CA 1400 C C . TYR A 171 ? 0.0679 0.0790 0.0438 -0.0040 -0.0087 -0.0034 191 TYR A C 1401 O O . TYR A 171 ? 0.0706 0.0773 0.0649 -0.0055 -0.0104 0.0027 191 TYR A O 1402 C CB . TYR A 171 ? 0.0718 0.0737 0.0556 -0.0007 -0.0043 -0.0020 191 TYR A CB 1403 C CG . TYR A 171 ? 0.0682 0.0701 0.0630 -0.0049 -0.0115 -0.0031 191 TYR A CG 1404 C CD1 . TYR A 171 ? 0.0782 0.0770 0.0698 -0.0011 -0.0055 -0.0034 191 TYR A CD1 1405 C CD2 . TYR A 171 ? 0.0674 0.0816 0.0593 -0.0107 0.0013 -0.0019 191 TYR A CD2 1406 C CE1 . TYR A 171 ? 0.0838 0.0759 0.0666 0.0053 -0.0004 -0.0059 191 TYR A CE1 1407 C CE2 . TYR A 171 ? 0.0844 0.0889 0.0652 0.0006 -0.0013 0.0059 191 TYR A CE2 1408 C CZ . TYR A 171 ? 0.0836 0.0697 0.0696 -0.0021 0.0008 0.0105 191 TYR A CZ 1409 O OH . TYR A 171 ? 0.0793 0.0802 0.0838 -0.0031 -0.0050 0.0177 191 TYR A OH 1410 N N . ALA A 172 ? 0.0770 0.0725 0.0508 0.0045 -0.0040 0.0021 192 ALA A N 1411 C CA . ALA A 172 ? 0.0800 0.0785 0.0574 0.0038 -0.0082 0.0143 192 ALA A CA 1412 C C . ALA A 172 ? 0.0648 0.0769 0.0629 -0.0019 -0.0026 0.0068 192 ALA A C 1413 O O . ALA A 172 ? 0.0818 0.0781 0.0699 -0.0045 0.0130 0.0049 192 ALA A O 1414 C CB . ALA A 172 ? 0.0928 0.0923 0.0612 0.0029 0.0019 0.0098 192 ALA A CB 1415 N N . ASP A 173 ? 0.0734 0.0733 0.0689 -0.0048 -0.0128 0.0070 193 ASP A N 1416 C CA . ASP A 173 ? 0.0820 0.0854 0.0733 -0.0001 -0.0199 0.0026 193 ASP A CA 1417 C C . ASP A 173 ? 0.0911 0.0768 0.0454 -0.0021 -0.0186 0.0056 193 ASP A C 1418 O O . ASP A 173 ? 0.1108 0.0813 0.0652 -0.0053 -0.0154 -0.0015 193 ASP A O 1419 C CB . ASP A 173 ? 0.1094 0.0930 0.0861 0.0034 -0.0304 0.0067 193 ASP A CB 1420 C CG . ASP A 173 ? 0.1354 0.1414 0.0960 0.0319 -0.0300 -0.0024 193 ASP A CG 1421 O OD1 . ASP A 173 ? 0.1091 0.2092 0.1170 0.0378 -0.0222 -0.0107 193 ASP A OD1 1422 O OD2 . ASP A 173 ? 0.1792 0.1330 0.1438 0.0416 -0.0649 -0.0048 193 ASP A OD2 1423 N N A LEU A 174 ? 0.0925 0.0817 0.0556 -0.0011 -0.0084 0.0077 194 LEU A N 1424 N N B LEU A 174 ? 0.0922 0.0834 0.0664 -0.0019 -0.0099 0.0037 194 LEU A N 1425 C CA A LEU A 174 ? 0.0965 0.0934 0.0695 0.0007 0.0031 0.0073 194 LEU A CA 1426 C CA B LEU A 174 ? 0.0993 0.0875 0.0781 0.0006 -0.0009 0.0047 194 LEU A CA 1427 C C A LEU A 174 ? 0.0848 0.0865 0.0461 0.0041 -0.0031 -0.0068 194 LEU A C 1428 C C B LEU A 174 ? 0.0863 0.0864 0.0478 -0.0001 -0.0053 -0.0037 194 LEU A C 1429 O O A LEU A 174 ? 0.1017 0.0898 0.0545 0.0005 -0.0012 -0.0090 194 LEU A O 1430 O O B LEU A 174 ? 0.0973 0.0912 0.0460 0.0015 -0.0047 -0.0053 194 LEU A O 1431 C CB A LEU A 174 ? 0.1090 0.1033 0.0877 -0.0107 0.0093 0.0003 194 LEU A CB 1432 C CB B LEU A 174 ? 0.1078 0.1012 0.0986 -0.0082 0.0017 0.0004 194 LEU A CB 1433 C CG A LEU A 174 ? 0.1238 0.1429 0.1342 -0.0019 0.0120 -0.0314 194 LEU A CG 1434 C CG B LEU A 174 ? 0.1177 0.1167 0.1196 -0.0019 0.0050 -0.0127 194 LEU A CG 1435 C CD1 A LEU A 174 ? 0.1741 0.1634 0.1390 -0.0111 0.0177 -0.0154 194 LEU A CD1 1436 C CD1 B LEU A 174 ? 0.1423 0.1213 0.1360 0.0014 0.0025 -0.0001 194 LEU A CD1 1437 C CD2 A LEU A 174 ? 0.1101 0.1490 0.1273 -0.0045 0.0132 -0.0174 194 LEU A CD2 1438 C CD2 B LEU A 174 ? 0.1115 0.1045 0.0992 -0.0022 0.0103 0.0001 194 LEU A CD2 1439 N N . LEU A 175 ? 0.0809 0.0758 0.0467 -0.0014 -0.0093 -0.0005 195 LEU A N 1440 C CA . LEU A 175 ? 0.0717 0.0764 0.0512 0.0030 -0.0083 -0.0001 195 LEU A CA 1441 C C . LEU A 175 ? 0.0747 0.0725 0.0426 0.0016 -0.0081 -0.0014 195 LEU A C 1442 O O . LEU A 175 ? 0.0868 0.0754 0.0626 0.0018 -0.0125 -0.0013 195 LEU A O 1443 C CB . LEU A 175 ? 0.0730 0.0735 0.0538 0.0043 -0.0131 0.0000 195 LEU A CB 1444 C CG . LEU A 175 ? 0.0729 0.0942 0.0668 0.0031 -0.0152 0.0009 195 LEU A CG 1445 C CD1 . LEU A 175 ? 0.0781 0.1170 0.0700 -0.0024 -0.0048 -0.0068 195 LEU A CD1 1446 C CD2 . LEU A 175 ? 0.0948 0.1057 0.1010 0.0155 -0.0142 -0.0127 195 LEU A CD2 1447 N N . THR A 176 ? 0.0775 0.0666 0.0520 -0.0008 -0.0086 0.0063 196 THR A N 1448 C CA . THR A 176 ? 0.0836 0.0715 0.0547 -0.0079 -0.0136 0.0026 196 THR A CA 1449 C C . THR A 176 ? 0.0850 0.0701 0.0507 -0.0003 -0.0179 0.0081 196 THR A C 1450 O O . THR A 176 ? 0.0782 0.0790 0.0682 -0.0058 -0.0100 -0.0049 196 THR A O 1451 C CB . THR A 176 ? 0.0792 0.0811 0.0550 -0.0086 -0.0076 0.0067 196 THR A CB 1452 O OG1 . THR A 176 ? 0.0890 0.0866 0.0665 -0.0052 -0.0099 0.0161 196 THR A OG1 1453 C CG2 . THR A 176 ? 0.0677 0.0884 0.0647 -0.0051 0.0061 0.0000 196 THR A CG2 1454 N N . GLU A 177 ? 0.0817 0.0841 0.0487 -0.0013 -0.0114 0.0028 197 GLU A N 1455 C CA A GLU A 177 ? 0.1058 0.0923 0.0477 0.0040 -0.0184 0.0006 197 GLU A CA 1456 C CA B GLU A 177 ? 0.0930 0.0859 0.0554 -0.0010 -0.0104 -0.0024 197 GLU A CA 1457 C C . GLU A 177 ? 0.0911 0.0850 0.0414 -0.0006 0.0010 -0.0009 197 GLU A C 1458 O O . GLU A 177 ? 0.1035 0.0906 0.0549 -0.0004 -0.0064 -0.0071 197 GLU A O 1459 C CB A GLU A 177 ? 0.1313 0.1021 0.0605 0.0096 -0.0069 0.0101 197 GLU A CB 1460 C CB B GLU A 177 ? 0.0993 0.0961 0.0728 -0.0043 -0.0085 0.0069 197 GLU A CB 1461 C CG A GLU A 177 ? 0.1513 0.1293 0.0625 0.0164 -0.0031 0.0004 197 GLU A CG 1462 C CG B GLU A 177 ? 0.1274 0.1094 0.0855 -0.0096 -0.0001 -0.0053 197 GLU A CG 1463 C CD A GLU A 177 ? 0.1498 0.1630 0.0726 0.0197 -0.0156 0.0111 197 GLU A CD 1464 C CD B GLU A 177 ? 0.1306 0.1254 0.1082 -0.0120 -0.0039 -0.0028 197 GLU A CD 1465 O OE1 A GLU A 177 ? 0.1899 0.2193 0.1191 0.0114 -0.0140 -0.0406 197 GLU A OE1 1466 O OE1 B GLU A 177 ? 0.1446 0.1115 0.1061 -0.0192 -0.0096 -0.0016 197 GLU A OE1 1467 O OE2 A GLU A 177 ? 0.1175 0.2457 0.1106 0.0104 -0.0222 -0.0273 197 GLU A OE2 1468 O OE2 B GLU A 177 ? 0.1437 0.1261 0.1205 -0.0156 -0.0157 -0.0003 197 GLU A OE2 1469 N N . ARG A 178 ? 0.0926 0.0765 0.0552 -0.0039 -0.0006 0.0038 198 ARG A N 1470 C CA . ARG A 178 ? 0.0919 0.0846 0.0606 0.0034 -0.0022 -0.0034 198 ARG A CA 1471 C C . ARG A 178 ? 0.0933 0.0839 0.0467 0.0051 -0.0071 0.0028 198 ARG A C 1472 O O . ARG A 178 ? 0.0975 0.0857 0.0750 0.0101 0.0096 0.0053 198 ARG A O 1473 C CB . ARG A 178 ? 0.0825 0.0976 0.0706 0.0069 -0.0004 0.0008 198 ARG A CB 1474 C CG . ARG A 178 ? 0.1036 0.0908 0.0738 -0.0011 -0.0008 0.0039 198 ARG A CG 1475 C CD . ARG A 178 ? 0.0946 0.1098 0.0844 -0.0122 0.0052 -0.0038 198 ARG A CD 1476 N NE . ARG A 178 ? 0.0966 0.1445 0.0905 -0.0191 0.0159 0.0061 198 ARG A NE 1477 C CZ . ARG A 178 ? 0.0906 0.1322 0.1030 -0.0206 0.0186 0.0039 198 ARG A CZ 1478 N NH1 . ARG A 178 ? 0.0970 0.1239 0.1000 -0.0198 0.0031 -0.0180 198 ARG A NH1 1479 N NH2 . ARG A 178 ? 0.1175 0.1787 0.1696 -0.0257 0.0274 0.0563 198 ARG A NH2 1480 N N . ILE A 179 ? 0.0934 0.0708 0.0568 0.0086 -0.0019 0.0059 199 ILE A N 1481 C CA . ILE A 179 ? 0.0938 0.0807 0.0588 0.0066 0.0045 0.0059 199 ILE A CA 1482 C C . ILE A 179 ? 0.1019 0.0756 0.0756 0.0008 0.0031 -0.0033 199 ILE A C 1483 O O . ILE A 179 ? 0.1214 0.0796 0.1023 -0.0109 0.0196 -0.0020 199 ILE A O 1484 C CB . ILE A 179 ? 0.0866 0.0802 0.0648 0.0123 0.0028 0.0070 199 ILE A CB 1485 C CG1 . ILE A 179 ? 0.0978 0.0900 0.0632 0.0057 0.0032 0.0121 199 ILE A CG1 1486 C CG2 . ILE A 179 ? 0.1072 0.0965 0.0816 -0.0051 0.0062 0.0075 199 ILE A CG2 1487 C CD1 . ILE A 179 ? 0.1013 0.1233 0.0597 0.0082 -0.0007 0.0004 199 ILE A CD1 1488 N N . LYS A 180 ? 0.1004 0.0786 0.0868 -0.0092 -0.0122 0.0019 200 LYS A N 1489 C CA A LYS A 180 ? 0.1020 0.1044 0.1041 -0.0215 -0.0138 -0.0067 200 LYS A CA 1490 C CA B LYS A 180 ? 0.1014 0.0981 0.1034 -0.0193 -0.0133 -0.0026 200 LYS A CA 1491 C C . LYS A 180 ? 0.1073 0.0965 0.1093 -0.0219 -0.0290 -0.0131 200 LYS A C 1492 O O . LYS A 180 ? 0.1253 0.1038 0.1359 -0.0351 -0.0131 -0.0212 200 LYS A O 1493 C CB A LYS A 180 ? 0.1195 0.1173 0.1232 -0.0086 -0.0156 -0.0052 200 LYS A CB 1494 C CB B LYS A 180 ? 0.1181 0.1044 0.1188 -0.0073 -0.0073 0.0005 200 LYS A CB 1495 C CG A LYS A 180 ? 0.1190 0.1421 0.1404 -0.0084 -0.0186 -0.0133 200 LYS A CG 1496 C CG B LYS A 180 ? 0.1175 0.1263 0.1243 -0.0043 -0.0114 -0.0035 200 LYS A CG 1497 C CD A LYS A 180 ? 0.1339 0.1626 0.1699 0.0158 0.0026 -0.0031 200 LYS A CD 1498 C CD B LYS A 180 ? 0.1252 0.1288 0.1518 0.0053 -0.0087 0.0000 200 LYS A CD 1499 C CE A LYS A 180 ? 0.1524 0.1686 0.1985 0.0081 -0.0187 0.0053 200 LYS A CE 1500 C CE B LYS A 180 ? 0.1409 0.1292 0.1370 0.0078 -0.0237 0.0049 200 LYS A CE 1501 N NZ A LYS A 180 ? 0.2194 0.1762 0.2033 -0.0069 -0.0198 0.0134 200 LYS A NZ 1502 N NZ B LYS A 180 ? 0.1259 0.1246 0.1416 0.0106 -0.0134 0.0070 200 LYS A NZ 1503 N N . THR A 181 ? 0.1232 0.1093 0.0971 -0.0167 -0.0210 -0.0146 201 THR A N 1504 C CA . THR A 181 ? 0.1294 0.1239 0.0941 -0.0203 -0.0174 -0.0212 201 THR A CA 1505 C C . THR A 181 ? 0.1348 0.1221 0.0878 -0.0136 -0.0087 -0.0165 201 THR A C 1506 O O . THR A 181 ? 0.1602 0.1473 0.1084 -0.0127 -0.0024 -0.0393 201 THR A O 1507 C CB . THR A 181 ? 0.1627 0.1505 0.1048 -0.0125 -0.0223 -0.0111 201 THR A CB 1508 O OG1 . THR A 181 ? 0.2140 0.1532 0.1139 -0.0245 -0.0391 0.0169 201 THR A OG1 1509 C CG2 . THR A 181 ? 0.1733 0.1665 0.1501 0.0057 -0.0339 -0.0200 201 THR A CG2 1510 N N . GLY A 182 ? 0.1398 0.1259 0.0678 -0.0182 -0.0035 -0.0071 202 GLY A N 1511 C CA . GLY A 182 ? 0.1421 0.1041 0.0781 -0.0143 0.0131 0.0001 202 GLY A CA 1512 C C . GLY A 182 ? 0.1219 0.1114 0.0692 -0.0064 0.0106 -0.0131 202 GLY A C 1513 O O . GLY A 182 ? 0.1251 0.1184 0.0877 -0.0064 0.0104 -0.0135 202 GLY A O 1514 N N . THR A 183 ? 0.1197 0.1290 0.0785 -0.0159 0.0134 -0.0022 203 THR A N 1515 C CA A THR A 183 ? 0.1310 0.1352 0.1076 -0.0063 0.0071 -0.0029 203 THR A CA 1516 C CA B THR A 183 ? 0.1215 0.1267 0.1017 -0.0112 0.0023 -0.0044 203 THR A CA 1517 C C . THR A 183 ? 0.0902 0.1158 0.0905 -0.0099 -0.0106 -0.0123 203 THR A C 1518 O O . THR A 183 ? 0.1163 0.1339 0.1084 0.0156 -0.0165 -0.0155 203 THR A O 1519 C CB A THR A 183 ? 0.1163 0.1562 0.1558 0.0037 0.0103 -0.0135 203 THR A CB 1520 C CB B THR A 183 ? 0.1145 0.1239 0.0810 -0.0117 0.0066 0.0048 203 THR A CB 1521 O OG1 A THR A 183 ? 0.1332 0.1876 0.1382 -0.0329 0.0042 -0.0558 203 THR A OG1 1522 O OG1 B THR A 183 ? 0.1322 0.1709 0.0476 -0.0144 0.0014 0.0125 203 THR A OG1 1523 C CG2 A THR A 183 ? 0.1505 0.1815 0.1696 -0.0058 0.0246 -0.0018 203 THR A CG2 1524 C CG2 B THR A 183 ? 0.1215 0.1394 0.1007 -0.0013 -0.0039 -0.0007 203 THR A CG2 1525 N N . TYR A 184 ? 0.1035 0.0871 0.0666 -0.0083 -0.0065 -0.0059 204 TYR A N 1526 C CA . TYR A 184 ? 0.0939 0.0784 0.0666 -0.0132 -0.0142 -0.0049 204 TYR A CA 1527 C C . TYR A 184 ? 0.1056 0.0691 0.0645 -0.0175 -0.0165 -0.0071 204 TYR A C 1528 O O . TYR A 184 ? 0.1235 0.0849 0.0657 -0.0329 -0.0199 -0.0001 204 TYR A O 1529 C CB . TYR A 184 ? 0.0938 0.0839 0.0613 -0.0144 -0.0146 -0.0073 204 TYR A CB 1530 C CG . TYR A 184 ? 0.0894 0.0821 0.0572 -0.0132 -0.0024 -0.0115 204 TYR A CG 1531 C CD1 . TYR A 184 ? 0.0976 0.0872 0.0991 -0.0074 -0.0208 -0.0245 204 TYR A CD1 1532 C CD2 . TYR A 184 ? 0.0718 0.0815 0.0526 -0.0134 0.0080 -0.0078 204 TYR A CD2 1533 C CE1 . TYR A 184 ? 0.0875 0.0917 0.0944 -0.0087 -0.0108 -0.0156 204 TYR A CE1 1534 C CE2 . TYR A 184 ? 0.0868 0.0804 0.0559 -0.0204 0.0078 -0.0078 204 TYR A CE2 1535 C CZ . TYR A 184 ? 0.0898 0.0880 0.0529 -0.0157 -0.0081 -0.0117 204 TYR A CZ 1536 O OH . TYR A 184 ? 0.1200 0.1016 0.0689 -0.0392 -0.0038 -0.0091 204 TYR A OH 1537 N N . SER A 185 ? 0.0952 0.0764 0.0592 -0.0129 -0.0070 -0.0074 205 SER A N 1538 C CA . SER A 185 ? 0.0909 0.0793 0.0678 -0.0080 -0.0067 -0.0058 205 SER A CA 1539 C C . SER A 185 ? 0.0845 0.0791 0.0655 -0.0100 -0.0102 -0.0075 205 SER A C 1540 O O . SER A 185 ? 0.0860 0.0831 0.1131 -0.0126 -0.0072 -0.0069 205 SER A O 1541 C CB . SER A 185 ? 0.1238 0.0932 0.0743 -0.0138 -0.0153 0.0000 205 SER A CB 1542 O OG . SER A 185 ? 0.1398 0.1318 0.0811 -0.0022 -0.0153 -0.0144 205 SER A OG 1543 N N . SER A 186 ? 0.0788 0.0782 0.0880 -0.0105 -0.0136 -0.0105 206 SER A N 1544 C CA . SER A 186 ? 0.0959 0.0803 0.1059 -0.0108 -0.0066 -0.0098 206 SER A CA 1545 C C . SER A 186 ? 0.1013 0.0783 0.1172 -0.0091 -0.0297 0.0118 206 SER A C 1546 O O . SER A 186 ? 0.1672 0.0906 0.1489 -0.0289 -0.0273 0.0211 206 SER A O 1547 C CB A SER A 186 ? 0.0985 0.0933 0.1177 -0.0020 -0.0147 -0.0228 206 SER A CB 1548 C CB B SER A 186 ? 0.1068 0.1019 0.1348 0.0036 0.0010 -0.0133 206 SER A CB 1549 O OG A SER A 186 ? 0.0781 0.1097 0.1538 0.0147 -0.0121 -0.0121 206 SER A OG 1550 O OG B SER A 186 ? 0.1185 0.1393 0.1392 0.0093 -0.0022 -0.0104 206 SER A OG 1551 N N . LYS A 187 ? 0.1334 0.1103 0.0886 -0.0295 -0.0369 0.0188 207 LYS A N 1552 C CA . LYS A 187 ? 0.1358 0.1225 0.0967 -0.0080 -0.0478 0.0359 207 LYS A CA 1553 C C . LYS A 187 ? 0.1502 0.0993 0.0944 -0.0186 -0.0303 0.0292 207 LYS A C 1554 O O . LYS A 187 ? 0.1405 0.1231 0.0932 -0.0412 -0.0399 0.0347 207 LYS A O 1555 C CB . LYS A 187 ? 0.1331 0.1618 0.1124 -0.0156 -0.0351 0.0087 207 LYS A CB 1556 C CG . LYS A 187 ? 0.1517 0.1965 0.1360 0.0156 -0.0278 -0.0082 207 LYS A CG 1557 C CD . LYS A 187 ? 0.1872 0.1881 0.1547 -0.0130 0.0018 -0.0213 207 LYS A CD 1558 C CE . LYS A 187 ? 0.1897 0.2153 0.1770 0.0085 0.0013 -0.0204 207 LYS A CE 1559 N NZ . LYS A 187 ? 0.2192 0.2064 0.1510 -0.0016 0.0065 -0.0319 207 LYS A NZ 1560 N N . LYS A 188 ? 0.1763 0.1150 0.0948 0.0170 -0.0100 0.0197 208 LYS A N 1561 C CA A LYS A 188 ? 0.1886 0.1260 0.0872 0.0087 -0.0134 -0.0100 208 LYS A CA 1562 C CA B LYS A 188 ? 0.1688 0.1319 0.1119 0.0131 -0.0110 -0.0015 208 LYS A CA 1563 C C . LYS A 188 ? 0.1496 0.1116 0.0870 0.0317 -0.0165 -0.0093 208 LYS A C 1564 O O . LYS A 188 ? 0.2014 0.1378 0.0770 0.0730 -0.0272 -0.0151 208 LYS A O 1565 C CB A LYS A 188 ? 0.1561 0.1254 0.0975 -0.0087 -0.0085 0.0078 208 LYS A CB 1566 C CB B LYS A 188 ? 0.1476 0.1321 0.1186 0.0049 -0.0059 0.0065 208 LYS A CB 1567 C CG A LYS A 188 ? 0.1012 0.1543 0.1032 -0.0004 -0.0084 0.0158 208 LYS A CG 1568 C CG B LYS A 188 ? 0.1353 0.1515 0.1324 0.0056 -0.0003 -0.0051 208 LYS A CG 1569 C CD A LYS A 188 ? 0.1069 0.1051 0.0932 -0.0100 0.0029 0.0049 208 LYS A CD 1570 C CD B LYS A 188 ? 0.1380 0.1367 0.1408 -0.0046 0.0038 -0.0026 208 LYS A CD 1571 C CE A LYS A 188 ? 0.1165 0.1171 0.1105 -0.0071 -0.0073 -0.0039 208 LYS A CE 1572 C CE B LYS A 188 ? 0.1314 0.1194 0.1337 0.0007 0.0067 0.0002 208 LYS A CE 1573 N NZ A LYS A 188 ? 0.1212 0.1265 0.1141 -0.0101 -0.0187 -0.0003 208 LYS A NZ 1574 N NZ B LYS A 188 ? 0.1201 0.1141 0.1259 -0.0037 -0.0010 0.0032 208 LYS A NZ 1575 N N . ASP A 189 ? 0.1386 0.1265 0.0894 0.0265 -0.0263 -0.0103 209 ASP A N 1576 C CA A ASP A 189 ? 0.1276 0.1528 0.0855 0.0085 -0.0084 -0.0281 209 ASP A CA 1577 C CA B ASP A 189 ? 0.1221 0.1602 0.1041 0.0082 -0.0142 -0.0241 209 ASP A CA 1578 C C . ASP A 189 ? 0.0940 0.1518 0.0633 -0.0073 0.0064 -0.0371 209 ASP A C 1579 O O . ASP A 189 ? 0.0994 0.2230 0.0819 -0.0299 0.0192 -0.0435 209 ASP A O 1580 C CB A ASP A 189 ? 0.0957 0.1515 0.0810 -0.0059 -0.0049 -0.0169 209 ASP A CB 1581 C CB B ASP A 189 ? 0.1044 0.1637 0.1162 -0.0001 -0.0077 -0.0264 209 ASP A CB 1582 C CG A ASP A 189 ? 0.1273 0.1149 0.0457 -0.0104 -0.0087 -0.0242 209 ASP A CG 1583 C CG B ASP A 189 ? 0.1108 0.1316 0.1172 0.0090 -0.0229 -0.0563 209 ASP A CG 1584 O OD1 A ASP A 189 ? 0.1258 0.0828 0.0633 0.0046 -0.0102 -0.0253 209 ASP A OD1 1585 O OD1 B ASP A 189 ? 0.0998 0.1407 0.2082 0.0313 -0.0618 -0.0431 209 ASP A OD1 1586 O OD2 A ASP A 189 ? 0.1159 0.1144 0.0653 -0.0171 0.0090 -0.0261 209 ASP A OD2 1587 O OD2 B ASP A 189 ? 0.0719 0.1218 0.0990 -0.0090 -0.0214 -0.0298 209 ASP A OD2 1588 N N . SER A 190 ? 0.0947 0.1131 0.0599 0.0070 -0.0050 -0.0154 210 SER A N 1589 C CA . SER A 190 ? 0.0922 0.0786 0.0531 -0.0077 0.0003 -0.0105 210 SER A CA 1590 C C . SER A 190 ? 0.0629 0.0672 0.0497 -0.0056 0.0035 -0.0029 210 SER A C 1591 O O . SER A 190 ? 0.0835 0.0664 0.0478 -0.0079 0.0027 -0.0060 210 SER A O 1592 C CB . SER A 190 ? 0.1102 0.0893 0.0688 0.0152 0.0106 0.0033 210 SER A CB 1593 O OG . SER A 190 ? 0.1850 0.1080 0.0575 0.0561 0.0128 -0.0018 210 SER A OG 1594 N N . TRP A 191 ? 0.0715 0.0673 0.0568 -0.0007 -0.0042 -0.0017 211 TRP A N 1595 C CA . TRP A 191 ? 0.0706 0.0601 0.0623 -0.0022 -0.0008 -0.0020 211 TRP A CA 1596 C C . TRP A 191 ? 0.0736 0.0539 0.0621 -0.0095 0.0012 -0.0016 211 TRP A C 1597 O O . TRP A 191 ? 0.0843 0.0797 0.0721 -0.0212 0.0019 -0.0173 211 TRP A O 1598 C CB . TRP A 191 ? 0.0737 0.0675 0.0741 -0.0068 0.0007 0.0068 211 TRP A CB 1599 C CG . TRP A 191 ? 0.0783 0.0582 0.0632 -0.0068 -0.0003 0.0036 211 TRP A CG 1600 C CD1 . TRP A 191 ? 0.0860 0.0638 0.0783 -0.0026 0.0038 0.0018 211 TRP A CD1 1601 C CD2 . TRP A 191 ? 0.0860 0.0640 0.0590 -0.0041 -0.0031 0.0070 211 TRP A CD2 1602 N NE1 . TRP A 191 ? 0.0757 0.0656 0.0776 -0.0038 0.0055 -0.0029 211 TRP A NE1 1603 C CE2 . TRP A 191 ? 0.0869 0.0567 0.0641 -0.0118 0.0003 -0.0069 211 TRP A CE2 1604 C CE3 . TRP A 191 ? 0.0921 0.0694 0.0623 0.0031 -0.0009 0.0027 211 TRP A CE3 1605 C CZ2 . TRP A 191 ? 0.0950 0.0691 0.0553 -0.0135 0.0090 -0.0083 211 TRP A CZ2 1606 C CZ3 . TRP A 191 ? 0.1022 0.0671 0.0612 -0.0025 -0.0084 -0.0008 211 TRP A CZ3 1607 C CH2 . TRP A 191 ? 0.1222 0.0701 0.0588 -0.0133 0.0071 0.0018 211 TRP A CH2 1608 N N . THR A 192 ? 0.0705 0.0672 0.0665 -0.0064 -0.0006 0.0031 212 THR A N 1609 C CA . THR A 192 ? 0.0760 0.0774 0.0670 0.0070 0.0038 -0.0055 212 THR A CA 1610 C C . THR A 192 ? 0.0712 0.0795 0.0575 -0.0029 0.0051 -0.0065 212 THR A C 1611 O O . THR A 192 ? 0.0811 0.0883 0.0729 0.0080 0.0166 0.0056 212 THR A O 1612 C CB . THR A 192 ? 0.0803 0.1018 0.0962 0.0169 0.0025 0.0048 212 THR A CB 1613 O OG1 . THR A 192 ? 0.1066 0.1708 0.1078 0.0145 -0.0280 -0.0117 212 THR A OG1 1614 C CG2 . THR A 192 ? 0.1121 0.1101 0.1282 0.0243 0.0081 0.0195 212 THR A CG2 1615 N N . ASP A 193 ? 0.0838 0.0736 0.0517 0.0023 0.0034 0.0033 213 ASP A N 1616 C CA . ASP A 193 ? 0.0806 0.0733 0.0637 0.0052 0.0069 0.0059 213 ASP A CA 1617 C C . ASP A 193 ? 0.0843 0.0702 0.0641 0.0053 0.0142 -0.0036 213 ASP A C 1618 O O . ASP A 193 ? 0.0926 0.0811 0.0781 0.0011 -0.0016 -0.0004 213 ASP A O 1619 C CB . ASP A 193 ? 0.0692 0.0846 0.0685 -0.0005 0.0159 0.0057 213 ASP A CB 1620 C CG . ASP A 193 ? 0.0882 0.0854 0.0466 0.0079 0.0140 0.0068 213 ASP A CG 1621 O OD1 . ASP A 193 ? 0.0829 0.0875 0.0739 -0.0081 0.0062 -0.0024 213 ASP A OD1 1622 O OD2 . ASP A 193 ? 0.1174 0.0944 0.0855 0.0342 0.0287 0.0317 213 ASP A OD2 1623 N N . GLY A 194 ? 0.0783 0.0778 0.0656 0.0031 0.0138 -0.0054 214 GLY A N 1624 C CA . GLY A 194 ? 0.0982 0.0879 0.0635 0.0106 0.0100 -0.0020 214 GLY A CA 1625 C C . GLY A 194 ? 0.1030 0.0841 0.0553 0.0078 0.0096 -0.0010 214 GLY A C 1626 O O . GLY A 194 ? 0.1597 0.0967 0.0614 0.0365 0.0253 0.0142 214 GLY A O 1627 N N . ILE A 195 ? 0.0843 0.0842 0.0704 0.0099 0.0074 -0.0011 215 ILE A N 1628 C CA . ILE A 195 ? 0.0865 0.0848 0.0739 0.0049 0.0022 -0.0104 215 ILE A CA 1629 C C . ILE A 195 ? 0.0848 0.0991 0.0640 -0.0026 -0.0015 -0.0192 215 ILE A C 1630 O O . ILE A 195 ? 0.1041 0.1551 0.0819 -0.0305 0.0103 -0.0441 215 ILE A O 1631 C CB A ILE A 195 ? 0.0820 0.0952 0.0909 0.0085 -0.0008 0.0015 215 ILE A CB 1632 C CB B ILE A 195 ? 0.0662 0.0917 0.0839 0.0085 -0.0043 -0.0029 215 ILE A CB 1633 C CG1 A ILE A 195 ? 0.0880 0.0976 0.0843 0.0026 -0.0017 -0.0049 215 ILE A CG1 1634 C CG1 B ILE A 195 ? 0.0788 0.0857 0.0713 0.0025 0.0013 -0.0068 215 ILE A CG1 1635 C CG2 A ILE A 195 ? 0.0872 0.1051 0.0946 0.0071 -0.0059 0.0041 215 ILE A CG2 1636 C CG2 B ILE A 195 ? 0.0874 0.0844 0.0834 0.0066 0.0000 -0.0108 215 ILE A CG2 1637 C CD1 A ILE A 195 ? 0.1020 0.0960 0.0939 0.0062 -0.0020 0.0000 215 ILE A CD1 1638 C CD1 B ILE A 195 ? 0.0782 0.0957 0.0703 0.0053 -0.0008 -0.0015 215 ILE A CD1 1639 N N . ASP A 196 ? 0.0862 0.0913 0.0742 0.0094 0.0100 -0.0280 216 ASP A N 1640 C CA . ASP A 196 ? 0.1141 0.0757 0.0775 -0.0006 0.0101 -0.0125 216 ASP A CA 1641 C C . ASP A 196 ? 0.1017 0.0783 0.0629 -0.0034 0.0198 -0.0063 216 ASP A C 1642 O O . ASP A 196 ? 0.0914 0.0790 0.0681 0.0031 0.0148 -0.0004 216 ASP A O 1643 C CB . ASP A 196 ? 0.1613 0.0916 0.0907 0.0072 -0.0023 -0.0054 216 ASP A CB 1644 C CG . ASP A 196 ? 0.2025 0.0793 0.1015 -0.0061 0.0103 0.0078 216 ASP A CG 1645 O OD1 . ASP A 196 ? 0.2024 0.1139 0.1224 -0.0125 0.0425 0.0024 216 ASP A OD1 1646 O OD2 . ASP A 196 ? 0.3189 0.1085 0.1551 0.0136 0.0017 0.0272 216 ASP A OD2 1647 N N . ILE A 197 ? 0.0959 0.0752 0.0747 -0.0136 0.0132 -0.0076 217 ILE A N 1648 C CA . ILE A 197 ? 0.0955 0.0759 0.0699 -0.0059 0.0056 -0.0059 217 ILE A CA 1649 C C . ILE A 197 ? 0.0780 0.0847 0.0760 -0.0087 0.0120 0.0003 217 ILE A C 1650 O O . ILE A 197 ? 0.1177 0.1099 0.0785 0.0030 0.0285 -0.0129 217 ILE A O 1651 C CB . ILE A 197 ? 0.1027 0.0833 0.0908 0.0006 -0.0032 -0.0069 217 ILE A CB 1652 C CG1 . ILE A 197 ? 0.1041 0.0936 0.0922 0.0109 0.0000 -0.0097 217 ILE A CG1 1653 C CG2 . ILE A 197 ? 0.0988 0.1134 0.1106 -0.0075 -0.0007 -0.0065 217 ILE A CG2 1654 C CD1 . ILE A 197 ? 0.1095 0.0891 0.0883 0.0077 -0.0017 -0.0075 217 ILE A CD1 1655 N N . LYS A 198 ? 0.0761 0.0886 0.0779 -0.0135 0.0136 0.0069 218 LYS A N 1656 C CA A LYS A 198 ? 0.0968 0.0962 0.0834 -0.0090 0.0197 0.0119 218 LYS A CA 1657 C CA B LYS A 198 ? 0.0947 0.0988 0.0845 -0.0094 0.0205 0.0139 218 LYS A CA 1658 C C . LYS A 198 ? 0.0978 0.0983 0.0758 -0.0093 0.0216 0.0050 218 LYS A C 1659 O O . LYS A 198 ? 0.1076 0.1333 0.0850 -0.0158 0.0256 0.0261 218 LYS A O 1660 C CB A LYS A 198 ? 0.1092 0.1160 0.1189 -0.0280 0.0156 0.0083 218 LYS A CB 1661 C CB B LYS A 198 ? 0.1028 0.1214 0.1148 -0.0296 0.0158 0.0098 218 LYS A CB 1662 C CG A LYS A 198 ? 0.1307 0.1601 0.1659 -0.0234 -0.0080 0.0306 218 LYS A CG 1663 C CG B LYS A 198 ? 0.1157 0.1501 0.1408 -0.0106 0.0077 0.0205 218 LYS A CG 1664 C CD A LYS A 198 ? 0.1831 0.2066 0.2001 -0.0021 0.0144 0.0173 218 LYS A CD 1665 C CD B LYS A 198 ? 0.1433 0.1613 0.1649 -0.0248 0.0050 0.0137 218 LYS A CD 1666 C CE A LYS A 198 ? 0.2025 0.2635 0.2319 -0.0015 -0.0097 0.0063 218 LYS A CE 1667 C CE B LYS A 198 ? 0.1290 0.2121 0.1785 -0.0053 0.0182 0.0063 218 LYS A CE 1668 N NZ A LYS A 198 ? 0.2557 0.2579 0.2710 0.0168 -0.0148 -0.0044 218 LYS A NZ 1669 N NZ B LYS A 198 ? 0.1706 0.2074 0.1889 -0.0253 0.0018 0.0057 218 LYS A NZ 1670 N N . ASP A 199 ? 0.0948 0.0766 0.0789 -0.0042 0.0199 0.0088 219 ASP A N 1671 C CA . ASP A 199 ? 0.0980 0.0767 0.0854 -0.0068 0.0173 0.0053 219 ASP A CA 1672 C C . ASP A 199 ? 0.0926 0.0671 0.0606 -0.0032 0.0067 0.0035 219 ASP A C 1673 O O . ASP A 199 ? 0.0924 0.0706 0.0769 -0.0038 0.0123 -0.0065 219 ASP A O 1674 C CB . ASP A 199 ? 0.1165 0.0771 0.1246 -0.0098 0.0242 0.0070 219 ASP A CB 1675 C CG . ASP A 199 ? 0.0971 0.0821 0.1602 -0.0089 0.0274 0.0306 219 ASP A CG 1676 O OD1 . ASP A 199 ? 0.1194 0.0968 0.1172 -0.0015 0.0116 0.0333 219 ASP A OD1 1677 O OD2 . ASP A 199 ? 0.1222 0.0822 0.2686 -0.0073 0.0175 0.0356 219 ASP A OD2 1678 N N . PRO A 200 ? 0.0878 0.0695 0.0635 -0.0011 0.0134 0.0022 220 PRO A N 1679 C CA . PRO A 200 ? 0.0878 0.0642 0.0592 -0.0014 0.0059 0.0045 220 PRO A CA 1680 C C . PRO A 200 ? 0.0884 0.0539 0.0426 0.0003 0.0131 -0.0021 220 PRO A C 1681 O O . PRO A 200 ? 0.0895 0.0677 0.0451 -0.0021 0.0095 0.0042 220 PRO A O 1682 C CB . PRO A 200 ? 0.0960 0.0783 0.0605 0.0002 0.0100 -0.0013 220 PRO A CB 1683 C CG . PRO A 200 ? 0.1010 0.0873 0.0997 0.0004 0.0144 -0.0035 220 PRO A CG 1684 C CD . PRO A 200 ? 0.0913 0.0865 0.0721 -0.0130 0.0224 -0.0020 220 PRO A CD 1685 N N . VAL A 201 ? 0.0903 0.0655 0.0492 0.0060 0.0140 0.0037 221 VAL A N 1686 C CA . VAL A 201 ? 0.0878 0.0643 0.0492 -0.0042 0.0058 0.0026 221 VAL A CA 1687 C C . VAL A 201 ? 0.0956 0.0624 0.0553 -0.0125 0.0131 -0.0016 221 VAL A C 1688 O O . VAL A 201 ? 0.0813 0.0662 0.0587 -0.0063 0.0038 -0.0052 221 VAL A O 1689 C CB . VAL A 201 ? 0.0963 0.0753 0.0510 -0.0016 0.0024 0.0058 221 VAL A CB 1690 C CG1 . VAL A 201 ? 0.1040 0.0767 0.0728 0.0053 -0.0025 0.0027 221 VAL A CG1 1691 C CG2 . VAL A 201 ? 0.1059 0.0853 0.0637 0.0104 0.0068 0.0015 221 VAL A CG2 1692 N N . SER A 202 ? 0.0762 0.0633 0.0679 -0.0076 0.0076 -0.0011 222 SER A N 1693 C CA A SER A 202 ? 0.0785 0.0677 0.0740 -0.0018 -0.0009 -0.0093 222 SER A CA 1694 C CA B SER A 202 ? 0.0792 0.0751 0.0732 0.0006 0.0024 -0.0081 222 SER A CA 1695 C C . SER A 202 ? 0.0834 0.0681 0.0640 0.0044 0.0049 -0.0195 222 SER A C 1696 O O . SER A 202 ? 0.0842 0.0914 0.0659 0.0089 0.0058 -0.0116 222 SER A O 1697 C CB A SER A 202 ? 0.0964 0.0585 0.0930 0.0042 0.0002 -0.0015 222 SER A CB 1698 C CB B SER A 202 ? 0.0960 0.0757 0.0875 -0.0016 0.0050 -0.0019 222 SER A CB 1699 O OG A SER A 202 ? 0.1171 0.0610 0.1024 0.0102 0.0084 0.0087 222 SER A OG 1700 O OG B SER A 202 ? 0.1031 0.1011 0.1095 -0.0029 -0.0069 0.0036 222 SER A OG 1701 N N . THR A 203 ? 0.0660 0.0799 0.0600 -0.0036 0.0077 -0.0115 223 THR A N 1702 C CA . THR A 203 ? 0.0834 0.0839 0.0598 0.0004 0.0054 -0.0109 223 THR A CA 1703 C C . THR A 203 ? 0.0807 0.0807 0.0407 0.0023 0.0042 -0.0085 223 THR A C 1704 O O . THR A 203 ? 0.0851 0.0884 0.0472 0.0116 0.0090 -0.0063 223 THR A O 1705 C CB . THR A 203 ? 0.0851 0.0903 0.0636 -0.0003 0.0004 -0.0098 223 THR A CB 1706 O OG1 . THR A 203 ? 0.0863 0.1082 0.0819 -0.0108 0.0029 -0.0129 223 THR A OG1 1707 C CG2 . THR A 203 ? 0.0812 0.1106 0.0615 0.0047 0.0005 -0.0037 223 THR A CG2 1708 N N . SER A 204 ? 0.0904 0.0593 0.0476 0.0012 0.0075 -0.0009 224 SER A N 1709 C CA . SER A 204 ? 0.0782 0.0637 0.0542 0.0018 0.0092 -0.0042 224 SER A CA 1710 C C . SER A 204 ? 0.0787 0.0592 0.0409 -0.0035 0.0056 -0.0052 224 SER A C 1711 O O . SER A 204 ? 0.0730 0.0596 0.0590 0.0040 0.0090 0.0014 224 SER A O 1712 C CB . SER A 204 ? 0.0710 0.0666 0.0667 0.0015 0.0040 -0.0091 224 SER A CB 1713 O OG . SER A 204 ? 0.0922 0.0756 0.0678 -0.0074 0.0108 -0.0120 224 SER A OG 1714 N N . MET A 205 ? 0.0639 0.0608 0.0458 -0.0010 0.0071 -0.0044 225 MET A N 1715 C CA . MET A 205 ? 0.0664 0.0645 0.0464 0.0043 0.0028 -0.0026 225 MET A CA 1716 C C . MET A 205 ? 0.0850 0.0555 0.0470 0.0083 -0.0010 -0.0063 225 MET A C 1717 O O . MET A 205 ? 0.0840 0.0713 0.0516 0.0042 -0.0019 -0.0071 225 MET A O 1718 C CB . MET A 205 ? 0.0708 0.0609 0.0582 0.0033 -0.0001 -0.0002 225 MET A CB 1719 C CG . MET A 205 ? 0.0915 0.0828 0.0548 0.0135 0.0054 -0.0007 225 MET A CG 1720 S SD . MET A 205 ? 0.1065 0.0847 0.0630 0.0026 -0.0111 -0.0027 225 MET A SD 1721 C CE . MET A 205 ? 0.0977 0.1072 0.1028 0.0150 -0.0102 0.0055 225 MET A CE 1722 N N . ILE A 206 ? 0.0727 0.0587 0.0479 0.0050 0.0056 -0.0051 226 ILE A N 1723 C CA . ILE A 206 ? 0.0746 0.0537 0.0467 0.0078 0.0041 -0.0037 226 ILE A CA 1724 C C . ILE A 206 ? 0.0748 0.0553 0.0440 0.0059 0.0036 -0.0048 226 ILE A C 1725 O O . ILE A 206 ? 0.0721 0.0589 0.0602 0.0042 0.0065 -0.0013 226 ILE A O 1726 C CB . ILE A 206 ? 0.0757 0.0601 0.0528 0.0048 0.0024 -0.0048 226 ILE A CB 1727 C CG1 . ILE A 206 ? 0.0885 0.0658 0.0597 -0.0032 0.0110 -0.0086 226 ILE A CG1 1728 C CG2 . ILE A 206 ? 0.0789 0.0582 0.0541 -0.0024 0.0013 -0.0077 226 ILE A CG2 1729 C CD1 . ILE A 206 ? 0.0849 0.0808 0.0753 -0.0021 0.0129 -0.0155 226 ILE A CD1 1730 N N . TRP A 207 ? 0.0681 0.0556 0.0471 0.0033 0.0055 0.0002 227 TRP A N 1731 C CA . TRP A 207 ? 0.0780 0.0534 0.0513 -0.0008 0.0035 -0.0005 227 TRP A CA 1732 C C . TRP A 207 ? 0.0755 0.0515 0.0471 0.0024 0.0040 -0.0005 227 TRP A C 1733 O O . TRP A 207 ? 0.0788 0.0660 0.0570 -0.0015 0.0080 0.0019 227 TRP A O 1734 C CB . TRP A 207 ? 0.0723 0.0613 0.0573 -0.0004 0.0000 0.0003 227 TRP A CB 1735 C CG . TRP A 207 ? 0.0747 0.0593 0.0537 -0.0027 -0.0001 0.0076 227 TRP A CG 1736 C CD1 . TRP A 207 ? 0.0705 0.0619 0.0522 0.0000 0.0009 0.0074 227 TRP A CD1 1737 C CD2 . TRP A 207 ? 0.0744 0.0626 0.0644 -0.0066 0.0030 0.0111 227 TRP A CD2 1738 N NE1 . TRP A 207 ? 0.0770 0.0827 0.0592 -0.0113 -0.0049 0.0069 227 TRP A NE1 1739 C CE2 . TRP A 207 ? 0.0787 0.0755 0.0604 -0.0090 -0.0024 0.0144 227 TRP A CE2 1740 C CE3 . TRP A 207 ? 0.0829 0.0702 0.0812 -0.0033 0.0040 0.0049 227 TRP A CE3 1741 C CZ2 . TRP A 207 ? 0.0768 0.0782 0.0906 -0.0126 -0.0020 0.0148 227 TRP A CZ2 1742 C CZ3 . TRP A 207 ? 0.0883 0.0813 0.1150 0.0071 0.0008 0.0058 227 TRP A CZ3 1743 C CH2 . TRP A 207 ? 0.0825 0.0857 0.1060 0.0060 0.0058 0.0129 227 TRP A CH2 1744 N N . ALA A 208 ? 0.0666 0.0621 0.0464 0.0009 0.0059 0.0001 228 ALA A N 1745 C CA . ALA A 208 ? 0.0681 0.0590 0.0517 -0.0005 0.0015 0.0002 228 ALA A CA 1746 C C . ALA A 208 ? 0.0735 0.0613 0.0464 0.0022 -0.0023 -0.0035 228 ALA A C 1747 O O . ALA A 208 ? 0.0781 0.0623 0.0533 0.0012 0.0023 -0.0094 228 ALA A O 1748 C CB . ALA A 208 ? 0.0611 0.0690 0.0530 0.0009 0.0005 -0.0044 228 ALA A CB 1749 N N . ALA A 209 ? 0.0622 0.0634 0.0491 0.0048 0.0019 -0.0016 229 ALA A N 1750 C CA . ALA A 209 ? 0.0693 0.0691 0.0529 0.0131 -0.0023 0.0014 229 ALA A CA 1751 C C . ALA A 209 ? 0.0736 0.0612 0.0509 0.0072 -0.0026 0.0003 229 ALA A C 1752 O O . ALA A 209 ? 0.0720 0.0725 0.0576 0.0099 -0.0044 -0.0016 229 ALA A O 1753 C CB . ALA A 209 ? 0.0861 0.0730 0.0663 0.0089 -0.0019 0.0019 229 ALA A CB 1754 N N . ASP A 210 ? 0.0667 0.0628 0.0513 -0.0045 -0.0025 -0.0040 230 ASP A N 1755 C CA . ASP A 210 ? 0.0698 0.0619 0.0495 0.0021 -0.0004 -0.0117 230 ASP A CA 1756 C C . ASP A 210 ? 0.0693 0.0606 0.0459 0.0036 0.0009 -0.0074 230 ASP A C 1757 O O . ASP A 210 ? 0.0717 0.0634 0.0566 0.0065 0.0047 -0.0021 230 ASP A O 1758 C CB . ASP A 210 ? 0.0718 0.0653 0.0566 0.0035 -0.0034 -0.0075 230 ASP A CB 1759 C CG . ASP A 210 ? 0.0711 0.0677 0.0523 0.0092 -0.0041 -0.0145 230 ASP A CG 1760 O OD1 . ASP A 210 ? 0.0776 0.1172 0.0545 0.0057 0.0052 -0.0095 230 ASP A OD1 1761 O OD2 . ASP A 210 ? 0.0713 0.0972 0.0563 0.0060 -0.0070 0.0004 230 ASP A OD2 1762 N N . ALA A 211 ? 0.0589 0.0584 0.0541 0.0022 -0.0008 -0.0060 231 ALA A N 1763 C CA . ALA A 211 ? 0.0677 0.0582 0.0511 -0.0027 -0.0003 -0.0072 231 ALA A CA 1764 C C . ALA A 211 ? 0.0689 0.0526 0.0531 0.0021 0.0005 -0.0039 231 ALA A C 1765 O O . ALA A 211 ? 0.0720 0.0593 0.0668 0.0005 0.0030 -0.0028 231 ALA A O 1766 C CB . ALA A 211 ? 0.0729 0.0576 0.0740 0.0030 -0.0029 -0.0038 231 ALA A CB 1767 N N . ASN A 212 ? 0.0647 0.0510 0.0548 0.0000 0.0014 -0.0048 232 ASN A N 1768 C CA . ASN A 212 ? 0.0678 0.0586 0.0540 0.0048 0.0005 -0.0069 232 ASN A CA 1769 C C . ASN A 212 ? 0.0668 0.0643 0.0493 0.0100 -0.0040 -0.0091 232 ASN A C 1770 O O . ASN A 212 ? 0.0674 0.0695 0.0549 0.0054 -0.0047 -0.0100 232 ASN A O 1771 C CB . ASN A 212 ? 0.0813 0.0694 0.0508 0.0036 -0.0052 -0.0051 232 ASN A CB 1772 C CG . ASN A 212 ? 0.0827 0.0712 0.0442 0.0162 0.0030 -0.0093 232 ASN A CG 1773 O OD1 . ASN A 212 ? 0.0952 0.0715 0.0701 0.0160 -0.0051 -0.0080 232 ASN A OD1 1774 N ND2 . ASN A 212 ? 0.0936 0.0742 0.0610 0.0103 -0.0040 -0.0105 232 ASN A ND2 1775 N N . THR A 213 ? 0.0677 0.0579 0.0583 0.0114 -0.0054 -0.0093 233 THR A N 1776 C CA . THR A 213 ? 0.0754 0.0635 0.0594 0.0135 -0.0036 -0.0113 233 THR A CA 1777 C C . THR A 213 ? 0.0748 0.0688 0.0514 0.0127 -0.0044 -0.0136 233 THR A C 1778 O O . THR A 213 ? 0.0762 0.0773 0.0742 0.0167 0.0008 -0.0100 233 THR A O 1779 C CB . THR A 213 ? 0.0814 0.0632 0.0628 0.0094 0.0005 -0.0113 233 THR A CB 1780 O OG1 . THR A 213 ? 0.0849 0.0780 0.0627 0.0030 -0.0061 -0.0094 233 THR A OG1 1781 C CG2 . THR A 213 ? 0.0937 0.0653 0.0858 0.0038 -0.0005 -0.0053 233 THR A CG2 1782 N N . TYR A 214 ? 0.0618 0.0643 0.0470 0.0067 0.0046 -0.0114 234 TYR A N 1783 C CA . TYR A 214 ? 0.0688 0.0729 0.0574 -0.0024 0.0044 -0.0106 234 TYR A CA 1784 C C . TYR A 214 ? 0.0706 0.0708 0.0558 -0.0063 0.0077 -0.0134 234 TYR A C 1785 O O . TYR A 214 ? 0.0661 0.0795 0.0736 -0.0101 0.0128 -0.0174 234 TYR A O 1786 C CB . TYR A 214 ? 0.0769 0.0744 0.0582 -0.0008 0.0046 -0.0069 234 TYR A CB 1787 C CG . TYR A 214 ? 0.0831 0.0720 0.0513 0.0046 0.0002 -0.0051 234 TYR A CG 1788 C CD1 . TYR A 214 ? 0.0915 0.1038 0.0640 0.0003 0.0126 -0.0155 234 TYR A CD1 1789 C CD2 . TYR A 214 ? 0.0844 0.0826 0.0657 -0.0017 -0.0029 0.0005 234 TYR A CD2 1790 C CE1 . TYR A 214 ? 0.1264 0.1175 0.0773 0.0018 -0.0072 -0.0227 234 TYR A CE1 1791 C CE2 . TYR A 214 ? 0.0922 0.0966 0.0724 0.0032 -0.0192 -0.0029 234 TYR A CE2 1792 C CZ . TYR A 214 ? 0.1106 0.0913 0.0825 0.0043 -0.0235 -0.0204 234 TYR A CZ 1793 O OH . TYR A 214 ? 0.1305 0.1171 0.1224 0.0092 -0.0513 -0.0372 234 TYR A OH 1794 N N . VAL A 215 ? 0.0674 0.0783 0.0557 0.0014 0.0052 -0.0200 235 VAL A N 1795 C CA . VAL A 215 ? 0.0710 0.0673 0.0638 -0.0006 -0.0020 -0.0139 235 VAL A CA 1796 C C . VAL A 215 ? 0.0725 0.0824 0.0642 0.0017 -0.0002 -0.0166 235 VAL A C 1797 O O . VAL A 215 ? 0.0638 0.1030 0.0898 0.0061 0.0027 -0.0178 235 VAL A O 1798 C CB . VAL A 215 ? 0.0815 0.0705 0.0645 0.0059 -0.0011 -0.0171 235 VAL A CB 1799 C CG1 . VAL A 215 ? 0.0853 0.0853 0.0798 0.0041 -0.0080 -0.0235 235 VAL A CG1 1800 C CG2 . VAL A 215 ? 0.0719 0.0763 0.0622 0.0002 0.0004 -0.0115 235 VAL A CG2 1801 N N . CYS A 216 ? 0.0607 0.0840 0.0839 0.0032 -0.0004 -0.0149 236 CYS A N 1802 C CA . CYS A 216 ? 0.0663 0.0941 0.0727 0.0126 0.0000 -0.0124 236 CYS A CA 1803 C C . CYS A 216 ? 0.0816 0.0928 0.0724 0.0224 0.0019 -0.0266 236 CYS A C 1804 O O . CYS A 216 ? 0.0825 0.1349 0.0905 0.0204 0.0071 -0.0164 236 CYS A O 1805 C CB . CYS A 216 ? 0.0918 0.0972 0.0986 0.0143 0.0002 -0.0112 236 CYS A CB 1806 S SG . CYS A 216 ? 0.0969 0.1162 0.0958 0.0204 0.0101 -0.0036 236 CYS A SG 1807 N N . SER A 217 ? 0.0829 0.0948 0.0699 0.0213 0.0046 -0.0236 237 SER A N 1808 C CA . SER A 217 ? 0.0934 0.1054 0.0683 0.0180 0.0014 -0.0299 237 SER A CA 1809 C C . SER A 217 ? 0.0802 0.1122 0.0594 0.0102 0.0016 -0.0330 237 SER A C 1810 O O . SER A 217 ? 0.0882 0.1378 0.0686 0.0273 0.0089 -0.0374 237 SER A O 1811 C CB . SER A 217 ? 0.0995 0.1201 0.0987 0.0085 -0.0015 -0.0372 237 SER A CB 1812 O OG . SER A 217 ? 0.0883 0.1497 0.1020 0.0173 -0.0013 -0.0471 237 SER A OG 1813 N N . THR A 218 ? 0.0671 0.1059 0.0697 0.0103 0.0026 -0.0260 238 THR A N 1814 C CA . THR A 218 ? 0.0881 0.1093 0.0612 -0.0066 0.0047 -0.0256 238 THR A CA 1815 C C . THR A 218 ? 0.0791 0.1102 0.0576 -0.0190 0.0147 -0.0249 238 THR A C 1816 O O . THR A 218 ? 0.0950 0.1321 0.0740 -0.0379 0.0329 -0.0387 238 THR A O 1817 C CB . THR A 218 ? 0.0941 0.1001 0.0555 -0.0081 -0.0030 -0.0222 238 THR A CB 1818 O OG1 . THR A 218 ? 0.1331 0.0958 0.0981 -0.0055 -0.0415 -0.0238 238 THR A OG1 1819 C CG2 . THR A 218 ? 0.0994 0.1058 0.0880 -0.0042 0.0127 -0.0055 238 THR A CG2 1820 N N . VAL A 219 ? 0.0641 0.0916 0.0598 -0.0086 0.0121 -0.0258 239 VAL A N 1821 C CA . VAL A 219 ? 0.0644 0.0842 0.0511 -0.0010 0.0031 -0.0182 239 VAL A CA 1822 C C . VAL A 219 ? 0.0612 0.0790 0.0581 -0.0012 0.0059 -0.0148 239 VAL A C 1823 O O . VAL A 219 ? 0.0637 0.0858 0.0790 -0.0032 -0.0011 -0.0075 239 VAL A O 1824 C CB . VAL A 219 ? 0.0706 0.0840 0.0485 0.0024 0.0050 -0.0037 239 VAL A CB 1825 C CG1 . VAL A 219 ? 0.0691 0.0813 0.0624 0.0035 -0.0004 -0.0053 239 VAL A CG1 1826 C CG2 . VAL A 219 ? 0.0690 0.0824 0.0641 -0.0048 0.0015 0.0006 239 VAL A CG2 1827 N N . LEU A 220 ? 0.0618 0.0743 0.0670 -0.0038 -0.0011 -0.0164 240 LEU A N 1828 C CA . LEU A 220 ? 0.0580 0.0774 0.0774 0.0025 -0.0004 -0.0180 240 LEU A CA 1829 C C . LEU A 220 ? 0.0671 0.0823 0.0770 0.0052 0.0131 -0.0106 240 LEU A C 1830 O O . LEU A 220 ? 0.0727 0.0954 0.1033 0.0117 0.0007 -0.0169 240 LEU A O 1831 C CB . LEU A 220 ? 0.0741 0.0722 0.0798 0.0076 -0.0102 -0.0079 240 LEU A CB 1832 C CG . LEU A 220 ? 0.0774 0.0960 0.0827 0.0127 0.0000 -0.0140 240 LEU A CG 1833 C CD1 . LEU A 220 ? 0.0922 0.0958 0.0858 0.0069 -0.0047 -0.0123 240 LEU A CD1 1834 C CD2 . LEU A 220 ? 0.1035 0.0966 0.0986 0.0019 0.0047 -0.0102 240 LEU A CD2 1835 N N A ASP A 221 ? 0.0598 0.0782 0.0853 0.0042 0.0159 -0.0192 241 ASP A N 1836 N N B ASP A 221 ? 0.0812 0.0934 0.1032 0.0030 0.0050 -0.0284 241 ASP A N 1837 C CA A ASP A 221 ? 0.0662 0.0675 0.0621 0.0041 0.0142 -0.0078 241 ASP A CA 1838 C CA B ASP A 221 ? 0.0790 0.0980 0.0988 0.0052 0.0121 -0.0134 241 ASP A CA 1839 C C A ASP A 221 ? 0.0661 0.0763 0.0831 0.0009 0.0212 -0.0216 241 ASP A C 1840 C C B ASP A 221 ? 0.0803 0.0801 0.1083 -0.0004 0.0117 -0.0171 241 ASP A C 1841 O O A ASP A 221 ? 0.0739 0.0875 0.0852 0.0078 0.0256 -0.0166 241 ASP A O 1842 O O B ASP A 221 ? 0.0922 0.0862 0.1057 0.0088 0.0154 -0.0119 241 ASP A O 1843 C CB A ASP A 221 ? 0.0610 0.0655 0.0647 0.0035 0.0121 -0.0070 241 ASP A CB 1844 C CB B ASP A 221 ? 0.1020 0.1052 0.1040 0.0022 0.0052 -0.0158 241 ASP A CB 1845 C CG A ASP A 221 ? 0.0671 0.0770 0.0508 0.0116 0.0100 -0.0108 241 ASP A CG 1846 C CG B ASP A 221 ? 0.0935 0.0999 0.1037 0.0060 0.0033 -0.0241 241 ASP A CG 1847 O OD1 A ASP A 221 ? 0.0664 0.0925 0.0726 0.0211 0.0036 -0.0079 241 ASP A OD1 1848 O OD1 B ASP A 221 ? 0.0796 0.1129 0.0701 0.0235 0.0054 -0.0141 241 ASP A OD1 1849 O OD2 A ASP A 221 ? 0.0747 0.1059 0.0546 0.0102 0.0163 -0.0070 241 ASP A OD2 1850 O OD2 B ASP A 221 ? 0.0924 0.1233 0.1188 0.0145 0.0053 -0.0426 241 ASP A OD2 1851 N N . ASP A 222 ? 0.0632 0.0816 0.0957 -0.0027 0.0186 -0.0166 242 ASP A N 1852 C CA . ASP A 222 ? 0.0663 0.0913 0.1149 0.0006 0.0266 -0.0085 242 ASP A CA 1853 C C . ASP A 222 ? 0.0770 0.0929 0.1250 0.0069 0.0206 -0.0092 242 ASP A C 1854 O O . ASP A 222 ? 0.0739 0.1118 0.1532 -0.0001 0.0192 -0.0043 242 ASP A O 1855 C CB . ASP A 222 ? 0.0904 0.0927 0.1214 0.0065 0.0169 -0.0091 242 ASP A CB 1856 C CG . ASP A 222 ? 0.0987 0.1211 0.1110 0.0085 0.0205 -0.0066 242 ASP A CG 1857 O OD1 . ASP A 222 ? 0.1407 0.1449 0.1079 0.0250 -0.0172 -0.0269 242 ASP A OD1 1858 O OD2 . ASP A 222 ? 0.1379 0.1525 0.1352 0.0401 0.0260 -0.0095 242 ASP A OD2 1859 N N . GLY A 223 ? 0.0840 0.0864 0.1125 -0.0016 -0.0030 -0.0090 243 GLY A N 1860 C CA . GLY A 223 ? 0.0919 0.0916 0.1136 0.0040 -0.0090 0.0085 243 GLY A CA 1861 C C . GLY A 223 ? 0.0493 0.0972 0.1150 -0.0044 -0.0196 0.0031 243 GLY A C 1862 O O . GLY A 223 ? 0.0876 0.0877 0.1261 -0.0009 -0.0204 0.0003 243 GLY A O 1863 N N . LEU A 224 ? 0.0705 0.0891 0.1129 -0.0066 -0.0073 0.0066 244 LEU A N 1864 C CA . LEU A 224 ? 0.0870 0.0912 0.1240 -0.0027 -0.0192 0.0004 244 LEU A CA 1865 C C . LEU A 224 ? 0.0835 0.0947 0.1415 0.0009 -0.0255 0.0280 244 LEU A C 1866 O O . LEU A 224 ? 0.1005 0.0938 0.1457 -0.0067 -0.0450 0.0174 244 LEU A O 1867 C CB . LEU A 224 ? 0.0947 0.1218 0.1333 -0.0077 -0.0218 -0.0022 244 LEU A CB 1868 C CG . LEU A 224 ? 0.1126 0.1353 0.1228 -0.0140 -0.0065 -0.0220 244 LEU A CG 1869 C CD1 . LEU A 224 ? 0.1630 0.1672 0.1238 -0.0074 0.0035 -0.0203 244 LEU A CD1 1870 C CD2 . LEU A 224 ? 0.1172 0.1607 0.1686 0.0008 -0.0141 -0.0149 244 LEU A CD2 1871 N N . ALA A 225 ? 0.0721 0.1040 0.1559 -0.0093 -0.0227 0.0217 245 ALA A N 1872 C CA . ALA A 225 ? 0.0718 0.1107 0.1659 -0.0152 -0.0354 0.0344 245 ALA A CA 1873 C C . ALA A 225 ? 0.0617 0.1026 0.1534 -0.0079 -0.0175 0.0263 245 ALA A C 1874 O O . ALA A 225 ? 0.1068 0.1114 0.1675 -0.0258 -0.0241 0.0349 245 ALA A O 1875 C CB . ALA A 225 ? 0.0896 0.1332 0.1683 0.0007 -0.0317 0.0268 245 ALA A CB 1876 N N . TYR A 226 ? 0.0579 0.1001 0.1413 -0.0005 -0.0063 0.0169 246 TYR A N 1877 C CA . TYR A 226 ? 0.0720 0.0863 0.1341 0.0063 -0.0028 0.0140 246 TYR A CA 1878 C C . TYR A 226 ? 0.0498 0.0850 0.1179 -0.0038 -0.0136 0.0116 246 TYR A C 1879 O O . TYR A 226 ? 0.0641 0.0863 0.1211 -0.0008 -0.0122 0.0099 246 TYR A O 1880 C CB . TYR A 226 ? 0.0788 0.0948 0.1340 0.0092 0.0139 0.0010 246 TYR A CB 1881 C CG . TYR A 226 ? 0.0830 0.0879 0.1241 0.0095 0.0102 -0.0044 246 TYR A CG 1882 C CD1 . TYR A 226 ? 0.0815 0.1004 0.1326 0.0086 0.0158 -0.0034 246 TYR A CD1 1883 C CD2 . TYR A 226 ? 0.0976 0.0986 0.1374 0.0131 0.0271 -0.0099 246 TYR A CD2 1884 C CE1 . TYR A 226 ? 0.0989 0.1165 0.1251 0.0086 0.0088 -0.0202 246 TYR A CE1 1885 C CE2 . TYR A 226 ? 0.0978 0.1094 0.1406 0.0142 0.0202 -0.0063 246 TYR A CE2 1886 C CZ . TYR A 226 ? 0.1011 0.0954 0.1256 0.0119 0.0120 -0.0180 246 TYR A CZ 1887 O OH . TYR A 226 ? 0.1171 0.1263 0.1315 0.0226 -0.0095 -0.0197 246 TYR A OH 1888 N N . ILE A 227 ? 0.0691 0.0875 0.0964 0.0003 -0.0077 0.0109 247 ILE A N 1889 C CA . ILE A 227 ? 0.0631 0.0885 0.0977 0.0000 -0.0170 0.0113 247 ILE A CA 1890 C C . ILE A 227 ? 0.0600 0.0905 0.0860 0.0060 -0.0072 0.0078 247 ILE A C 1891 O O . ILE A 227 ? 0.0670 0.0944 0.0951 0.0022 -0.0170 0.0102 247 ILE A O 1892 C CB . ILE A 227 ? 0.0679 0.1043 0.0984 -0.0002 -0.0087 0.0092 247 ILE A CB 1893 C CG1 . ILE A 227 ? 0.0657 0.1122 0.1093 -0.0119 -0.0092 0.0056 247 ILE A CG1 1894 C CG2 . ILE A 227 ? 0.0884 0.1008 0.1161 0.0019 0.0001 0.0034 247 ILE A CG2 1895 C CD1 . ILE A 227 ? 0.0798 0.1131 0.1118 -0.0132 -0.0026 0.0048 247 ILE A CD1 1896 N N . ASN A 228 ? 0.0651 0.0868 0.0930 0.0011 -0.0123 0.0072 248 ASN A N 1897 C CA . ASN A 228 ? 0.0831 0.0936 0.0819 0.0001 -0.0024 0.0041 248 ASN A CA 1898 C C . ASN A 228 ? 0.0747 0.0885 0.0927 -0.0029 -0.0078 0.0023 248 ASN A C 1899 O O . ASN A 228 ? 0.0879 0.0907 0.1141 -0.0015 0.0032 0.0010 248 ASN A O 1900 C CB . ASN A 228 ? 0.0896 0.1079 0.0934 -0.0015 -0.0125 0.0112 248 ASN A CB 1901 C CG . ASN A 228 ? 0.1082 0.1208 0.0843 -0.0144 -0.0329 0.0265 248 ASN A CG 1902 O OD1 . ASN A 228 ? 0.1122 0.1446 0.0947 -0.0194 -0.0284 0.0193 248 ASN A OD1 1903 N ND2 . ASN A 228 ? 0.1379 0.1619 0.1008 -0.0259 -0.0526 0.0478 248 ASN A ND2 1904 N N . SER A 229 ? 0.0750 0.1014 0.0964 -0.0107 0.0009 0.0005 249 SER A N 1905 C CA . SER A 229 ? 0.0644 0.1053 0.1011 -0.0109 -0.0088 0.0024 249 SER A CA 1906 C C . SER A 229 ? 0.0880 0.1019 0.1026 -0.0183 -0.0091 0.0089 249 SER A C 1907 O O . SER A 229 ? 0.1010 0.1471 0.1207 -0.0426 -0.0158 0.0266 249 SER A O 1908 C CB A SER A 229 ? 0.0607 0.1199 0.1068 -0.0048 -0.0065 0.0038 249 SER A CB 1909 C CB B SER A 229 ? 0.0777 0.1194 0.1237 0.0038 -0.0036 -0.0067 249 SER A CB 1910 O OG A SER A 229 ? 0.0434 0.0986 0.1328 0.0049 -0.0069 0.0089 249 SER A OG 1911 O OG B SER A 229 ? 0.0903 0.1545 0.1358 0.0053 0.0091 0.0142 249 SER A OG 1912 N N . THR A 230 ? 0.0787 0.1368 0.0914 -0.0187 -0.0039 0.0073 250 THR A N 1913 C CA . THR A 230 ? 0.1028 0.1262 0.0889 -0.0132 0.0000 0.0147 250 THR A CA 1914 C C . THR A 230 ? 0.0702 0.1387 0.0673 -0.0234 0.0018 0.0008 250 THR A C 1915 O O . THR A 230 ? 0.0793 0.1862 0.0747 -0.0229 0.0072 0.0147 250 THR A O 1916 C CB . THR A 230 ? 0.1467 0.1304 0.1090 -0.0226 -0.0036 0.0109 250 THR A CB 1917 O OG1 . THR A 230 ? 0.2000 0.1267 0.1443 0.0080 -0.0173 0.0024 250 THR A OG1 1918 C CG2 . THR A 230 ? 0.1460 0.1314 0.1046 -0.0065 0.0010 0.0002 250 THR A CG2 1919 N N . ASP A 231 ? 0.0881 0.1322 0.0844 -0.0145 0.0185 0.0062 251 ASP A N 1920 C CA . ASP A 231 ? 0.0792 0.1214 0.0793 -0.0210 0.0036 0.0000 251 ASP A CA 1921 C C . ASP A 231 ? 0.0769 0.1035 0.0763 -0.0118 0.0103 -0.0083 251 ASP A C 1922 O O . ASP A 231 ? 0.0772 0.1259 0.0777 -0.0184 0.0088 -0.0186 251 ASP A O 1923 C CB . ASP A 231 ? 0.1067 0.1158 0.1074 -0.0296 0.0188 0.0010 251 ASP A CB 1924 C CG . ASP A 231 ? 0.0997 0.1233 0.1055 -0.0312 -0.0064 0.0194 251 ASP A CG 1925 O OD1 . ASP A 231 ? 0.0896 0.1235 0.0827 -0.0202 0.0033 0.0046 251 ASP A OD1 1926 O OD2 . ASP A 231 ? 0.1159 0.1317 0.1742 -0.0403 -0.0379 0.0173 251 ASP A OD2 1927 N N . LEU A 232 ? 0.0681 0.0899 0.0712 -0.0155 0.0021 -0.0026 252 LEU A N 1928 C CA . LEU A 232 ? 0.0678 0.0786 0.0633 -0.0084 0.0022 -0.0047 252 LEU A CA 1929 C C . LEU A 232 ? 0.0693 0.0865 0.0594 -0.0046 0.0064 -0.0010 252 LEU A C 1930 O O . LEU A 232 ? 0.0681 0.0855 0.0756 -0.0072 0.0058 -0.0016 252 LEU A O 1931 C CB . LEU A 232 ? 0.0860 0.0848 0.0578 -0.0092 0.0017 -0.0051 252 LEU A CB 1932 C CG . LEU A 232 ? 0.0783 0.0939 0.0669 -0.0094 0.0028 0.0000 252 LEU A CG 1933 C CD1 . LEU A 232 ? 0.0747 0.1033 0.0656 -0.0060 0.0007 0.0009 252 LEU A CD1 1934 C CD2 . LEU A 232 ? 0.0786 0.0975 0.0829 0.0005 -0.0076 0.0035 252 LEU A CD2 1935 N N . SER A 233 ? 0.0811 0.0808 0.0609 -0.0075 0.0052 -0.0060 253 SER A N 1936 C CA . SER A 233 ? 0.0730 0.0926 0.0587 -0.0070 0.0100 -0.0021 253 SER A CA 1937 C C . SER A 233 ? 0.0841 0.0928 0.0563 -0.0012 0.0129 0.0024 253 SER A C 1938 O O . SER A 233 ? 0.0957 0.1031 0.0576 0.0006 0.0071 -0.0030 253 SER A O 1939 C CB . SER A 233 ? 0.0783 0.0944 0.0813 0.0021 0.0057 0.0001 253 SER A CB 1940 O OG . SER A 233 ? 0.0976 0.1111 0.0854 -0.0188 0.0193 0.0096 253 SER A OG 1941 N N . GLY A 234 ? 0.0786 0.1012 0.0723 -0.0006 0.0106 -0.0064 254 GLY A N 1942 C CA . GLY A 234 ? 0.0837 0.1022 0.0834 0.0021 0.0173 -0.0076 254 GLY A CA 1943 C C . GLY A 234 ? 0.0640 0.1061 0.0816 -0.0005 0.0228 -0.0068 254 GLY A C 1944 O O . GLY A 234 ? 0.0676 0.1104 0.0828 -0.0025 0.0084 -0.0132 254 GLY A O 1945 N N . GLU A 235 ? 0.0753 0.1106 0.1019 0.0073 0.0191 -0.0195 255 GLU A N 1946 C CA . GLU A 235 ? 0.0635 0.1078 0.0985 0.0118 0.0190 -0.0149 255 GLU A CA 1947 C C . GLU A 235 ? 0.0424 0.0982 0.0920 0.0124 0.0078 -0.0203 255 GLU A C 1948 O O . GLU A 235 ? 0.0659 0.0972 0.0888 0.0038 0.0029 -0.0199 255 GLU A O 1949 C CB . GLU A 235 ? 0.0714 0.1166 0.1178 0.0164 0.0144 -0.0170 255 GLU A CB 1950 C CG . GLU A 235 ? 0.0888 0.1183 0.1085 0.0142 0.0201 -0.0205 255 GLU A CG 1951 C CD . GLU A 235 ? 0.1059 0.1303 0.1148 0.0182 0.0061 -0.0234 255 GLU A CD 1952 O OE1 . GLU A 235 ? 0.1807 0.1515 0.1909 -0.0221 -0.0282 -0.0239 255 GLU A OE1 1953 O OE2 . GLU A 235 ? 0.2251 0.1643 0.1013 0.0400 0.0049 -0.0294 255 GLU A OE2 1954 N N . TYR A 236 ? 0.0422 0.0929 0.0926 0.0008 0.0073 -0.0172 256 TYR A N 1955 C CA . TYR A 236 ? 0.0535 0.0891 0.0733 0.0028 -0.0012 -0.0052 256 TYR A CA 1956 C C . TYR A 236 ? 0.0529 0.0857 0.0622 0.0005 -0.0003 -0.0090 256 TYR A C 1957 O O . TYR A 236 ? 0.0649 0.0914 0.0628 -0.0051 0.0052 -0.0074 256 TYR A O 1958 C CB . TYR A 236 ? 0.0648 0.0846 0.0720 0.0003 0.0015 -0.0063 256 TYR A CB 1959 C CG . TYR A 236 ? 0.0582 0.0914 0.0695 -0.0048 -0.0057 -0.0034 256 TYR A CG 1960 C CD1 . TYR A 236 ? 0.0683 0.0791 0.0762 0.0061 -0.0115 -0.0013 256 TYR A CD1 1961 C CD2 . TYR A 236 ? 0.0571 0.0916 0.0747 0.0012 -0.0022 -0.0074 256 TYR A CD2 1962 C CE1 . TYR A 236 ? 0.0637 0.0889 0.0787 -0.0006 -0.0114 -0.0028 256 TYR A CE1 1963 C CE2 . TYR A 236 ? 0.0660 0.0950 0.0690 0.0059 -0.0090 0.0003 256 TYR A CE2 1964 C CZ . TYR A 236 ? 0.0614 0.0882 0.0658 -0.0021 -0.0047 -0.0068 256 TYR A CZ 1965 O OH . TYR A 236 ? 0.0707 0.1008 0.0712 -0.0033 0.0017 -0.0076 256 TYR A OH 1966 N N . TYR A 237 ? 0.0540 0.0843 0.0700 0.0006 0.0011 -0.0069 257 TYR A N 1967 C CA . TYR A 237 ? 0.0642 0.0809 0.0610 0.0130 0.0055 0.0000 257 TYR A CA 1968 C C . TYR A 237 ? 0.0559 0.0779 0.0587 0.0017 0.0131 0.0031 257 TYR A C 1969 O O . TYR A 237 ? 0.0592 0.0803 0.0558 -0.0015 0.0043 -0.0007 257 TYR A O 1970 C CB . TYR A 237 ? 0.0730 0.0826 0.0656 0.0013 0.0011 0.0038 257 TYR A CB 1971 C CG . TYR A 237 ? 0.0583 0.0761 0.0644 -0.0035 0.0047 -0.0029 257 TYR A CG 1972 C CD1 . TYR A 237 ? 0.0657 0.0777 0.0639 0.0048 0.0088 0.0009 257 TYR A CD1 1973 C CD2 . TYR A 237 ? 0.0779 0.0886 0.0645 -0.0009 0.0124 0.0054 257 TYR A CD2 1974 C CE1 . TYR A 237 ? 0.0718 0.0906 0.0564 0.0031 0.0070 0.0013 257 TYR A CE1 1975 C CE2 . TYR A 237 ? 0.0692 0.1114 0.0664 -0.0017 0.0179 0.0082 257 TYR A CE2 1976 C CZ . TYR A 237 ? 0.0601 0.1041 0.0552 -0.0025 0.0065 0.0069 257 TYR A CZ 1977 O OH . TYR A 237 ? 0.0711 0.1349 0.0623 0.0150 0.0012 0.0048 257 TYR A OH 1978 N N . ASP A 238 ? 0.0621 0.0895 0.0615 0.0000 0.0135 -0.0085 258 ASP A N 1979 C CA . ASP A 238 ? 0.0733 0.0810 0.0649 0.0002 0.0095 -0.0060 258 ASP A CA 1980 C C . ASP A 238 ? 0.0706 0.0857 0.0606 -0.0015 0.0045 -0.0067 258 ASP A C 1981 O O . ASP A 238 ? 0.0774 0.0954 0.0716 -0.0053 -0.0032 -0.0067 258 ASP A O 1982 C CB . ASP A 238 ? 0.0764 0.0892 0.0823 -0.0037 0.0160 -0.0122 258 ASP A CB 1983 C CG . ASP A 238 ? 0.0910 0.0951 0.1127 -0.0132 0.0443 -0.0215 258 ASP A CG 1984 O OD1 . ASP A 238 ? 0.1230 0.1027 0.1013 -0.0019 0.0556 -0.0078 258 ASP A OD1 1985 O OD2 . ASP A 238 ? 0.0983 0.1305 0.1861 -0.0191 0.0698 -0.0382 258 ASP A OD2 1986 N N . LYS A 239 ? 0.0722 0.0856 0.0719 0.0037 0.0047 -0.0045 259 LYS A N 1987 C CA A LYS A 239 ? 0.0697 0.0806 0.0772 0.0062 -0.0014 -0.0076 259 LYS A CA 1988 C CA B LYS A 239 ? 0.0749 0.0854 0.0854 0.0016 0.0056 -0.0077 259 LYS A CA 1989 C C . LYS A 239 ? 0.0644 0.0790 0.0790 -0.0050 -0.0016 -0.0045 259 LYS A C 1990 O O . LYS A 239 ? 0.0690 0.0862 0.0991 -0.0094 0.0048 -0.0040 259 LYS A O 1991 C CB A LYS A 239 ? 0.0795 0.0728 0.0852 0.0078 0.0054 -0.0035 259 LYS A CB 1992 C CB B LYS A 239 ? 0.0888 0.0956 0.1060 0.0116 0.0059 -0.0018 259 LYS A CB 1993 C CG A LYS A 239 ? 0.0968 0.0991 0.0917 0.0056 -0.0058 -0.0007 259 LYS A CG 1994 C CG B LYS A 239 ? 0.0985 0.1120 0.1031 0.0162 0.0131 0.0017 259 LYS A CG 1995 C CD A LYS A 239 ? 0.1189 0.1045 0.0886 0.0032 -0.0004 0.0018 259 LYS A CD 1996 C CD B LYS A 239 ? 0.1044 0.1151 0.1026 0.0156 0.0025 -0.0008 259 LYS A CD 1997 C CE A LYS A 239 ? 0.0985 0.1082 0.0833 0.0015 0.0078 0.0134 259 LYS A CE 1998 C CE B LYS A 239 ? 0.1196 0.1269 0.1038 0.0096 -0.0008 -0.0025 259 LYS A CE 1999 N NZ A LYS A 239 ? 0.0972 0.1160 0.0901 0.0046 0.0059 0.0235 259 LYS A NZ 2000 N NZ B LYS A 239 ? 0.1003 0.1223 0.1139 0.0014 -0.0124 -0.0084 259 LYS A NZ 2001 N N . SER A 240 ? 0.0590 0.0805 0.0700 -0.0007 0.0004 -0.0015 260 SER A N 2002 C CA . SER A 240 ? 0.0678 0.0890 0.0615 0.0014 0.0021 0.0034 260 SER A CA 2003 C C . SER A 240 ? 0.0629 0.0722 0.0639 -0.0070 0.0015 0.0040 260 SER A C 2004 O O . SER A 240 ? 0.0625 0.0827 0.0624 -0.0123 -0.0008 -0.0004 260 SER A O 2005 C CB . SER A 240 ? 0.0681 0.1036 0.0672 -0.0073 -0.0021 -0.0014 260 SER A CB 2006 O OG . SER A 240 ? 0.0602 0.1393 0.0711 -0.0044 -0.0025 -0.0105 260 SER A OG 2007 N N . GLN A 241 ? 0.0602 0.0796 0.0659 -0.0091 -0.0011 0.0071 261 GLN A N 2008 C CA . GLN A 241 ? 0.0672 0.0800 0.0574 -0.0029 -0.0047 -0.0015 261 GLN A CA 2009 C C . GLN A 241 ? 0.0532 0.0891 0.0487 -0.0058 0.0070 -0.0018 261 GLN A C 2010 O O . GLN A 241 ? 0.0542 0.0965 0.0552 0.0005 0.0079 0.0030 261 GLN A O 2011 C CB . GLN A 241 ? 0.0653 0.0838 0.0655 -0.0052 -0.0002 0.0062 261 GLN A CB 2012 C CG . GLN A 241 ? 0.0715 0.0903 0.0762 0.0002 -0.0040 0.0119 261 GLN A CG 2013 C CD . GLN A 241 ? 0.0730 0.0999 0.0792 0.0015 0.0034 0.0118 261 GLN A CD 2014 O OE1 . GLN A 241 ? 0.0771 0.1274 0.0815 0.0092 0.0120 0.0318 261 GLN A OE1 2015 N NE2 . GLN A 241 ? 0.0778 0.1217 0.0870 0.0018 -0.0061 0.0163 261 GLN A NE2 2016 N N . PRO A 242 ? 0.0558 0.0974 0.0618 -0.0072 0.0076 -0.0130 262 PRO A N 2017 C CA . PRO A 242 ? 0.0652 0.0933 0.0598 -0.0087 0.0009 -0.0158 262 PRO A CA 2018 C C . PRO A 242 ? 0.0634 0.0851 0.0609 -0.0048 -0.0007 -0.0118 262 PRO A C 2019 O O . PRO A 242 ? 0.0661 0.1002 0.0732 -0.0134 0.0027 -0.0088 262 PRO A O 2020 C CB . PRO A 242 ? 0.0853 0.0992 0.0711 -0.0133 0.0091 -0.0264 262 PRO A CB 2021 C CG . PRO A 242 ? 0.0875 0.1143 0.0955 -0.0063 0.0008 -0.0172 262 PRO A CG 2022 C CD . PRO A 242 ? 0.0654 0.1053 0.0739 0.0027 0.0121 -0.0126 262 PRO A CD 2023 N N . VAL A 243 ? 0.0625 0.0846 0.0572 -0.0045 0.0034 -0.0046 263 VAL A N 2024 C CA . VAL A 243 ? 0.0741 0.0742 0.0599 -0.0093 -0.0054 0.0019 263 VAL A CA 2025 C C . VAL A 243 ? 0.0629 0.0774 0.0562 -0.0116 -0.0023 0.0050 263 VAL A C 2026 O O . VAL A 243 ? 0.0610 0.0781 0.0693 -0.0090 -0.0002 0.0018 263 VAL A O 2027 C CB . VAL A 243 ? 0.0680 0.0793 0.0772 -0.0025 -0.0036 0.0029 263 VAL A CB 2028 C CG1 . VAL A 243 ? 0.0876 0.0833 0.0774 -0.0003 -0.0094 0.0097 263 VAL A CG1 2029 C CG2 . VAL A 243 ? 0.0795 0.0875 0.1107 0.0066 0.0001 -0.0022 263 VAL A CG2 2030 N N . PHE A 244 ? 0.0566 0.0765 0.0596 -0.0046 0.0017 0.0010 264 PHE A N 2031 C CA . PHE A 244 ? 0.0594 0.0770 0.0542 -0.0034 0.0039 0.0040 264 PHE A CA 2032 C C . PHE A 244 ? 0.0618 0.0696 0.0506 -0.0019 0.0029 -0.0031 264 PHE A C 2033 O O . PHE A 244 ? 0.0665 0.0755 0.0597 0.0009 0.0125 0.0006 264 PHE A O 2034 C CB . PHE A 244 ? 0.0652 0.0784 0.0575 0.0021 0.0037 -0.0022 264 PHE A CB 2035 C CG . PHE A 244 ? 0.0632 0.0702 0.0573 -0.0069 -0.0065 -0.0039 264 PHE A CG 2036 C CD1 . PHE A 244 ? 0.0734 0.0733 0.0548 -0.0035 -0.0052 -0.0038 264 PHE A CD1 2037 C CD2 . PHE A 244 ? 0.0632 0.0778 0.0591 -0.0028 -0.0071 -0.0035 264 PHE A CD2 2038 C CE1 . PHE A 244 ? 0.0845 0.0735 0.0644 0.0048 0.0018 0.0036 264 PHE A CE1 2039 C CE2 . PHE A 244 ? 0.0822 0.0795 0.0676 -0.0069 -0.0010 -0.0021 264 PHE A CE2 2040 C CZ . PHE A 244 ? 0.0850 0.0744 0.0708 -0.0045 0.0018 -0.0027 264 PHE A CZ 2041 N N . GLU A 245 ? 0.0641 0.0701 0.0499 -0.0034 0.0045 0.0019 265 GLU A N 2042 C CA . GLU A 245 ? 0.0647 0.0714 0.0480 0.0039 0.0044 0.0017 265 GLU A CA 2043 C C . GLU A 245 ? 0.0632 0.0723 0.0390 0.0046 -0.0001 0.0027 265 GLU A C 2044 O O . GLU A 245 ? 0.0602 0.0763 0.0555 -0.0028 0.0002 -0.0004 265 GLU A O 2045 C CB . GLU A 245 ? 0.0575 0.0747 0.0482 -0.0006 0.0012 0.0069 265 GLU A CB 2046 C CG . GLU A 245 ? 0.0728 0.0740 0.0557 -0.0015 0.0090 0.0077 265 GLU A CG 2047 C CD . GLU A 245 ? 0.0616 0.0840 0.0587 -0.0052 0.0059 0.0128 265 GLU A CD 2048 O OE1 . GLU A 245 ? 0.0725 0.0875 0.0750 -0.0035 0.0083 0.0224 265 GLU A OE1 2049 O OE2 . GLU A 245 ? 0.0907 0.1061 0.0587 -0.0190 0.0154 0.0002 265 GLU A OE2 2050 N N . GLU A 246 ? 0.0580 0.0671 0.0443 -0.0028 0.0011 0.0015 266 GLU A N 2051 C CA A GLU A 246 ? 0.0565 0.0683 0.0445 -0.0050 0.0020 -0.0059 266 GLU A CA 2052 C CA B GLU A 246 ? 0.0613 0.0701 0.0463 -0.0061 0.0042 -0.0024 266 GLU A CA 2053 C C . GLU A 246 ? 0.0602 0.0670 0.0439 -0.0006 0.0025 -0.0015 266 GLU A C 2054 O O . GLU A 246 ? 0.0624 0.0762 0.0465 -0.0070 0.0015 -0.0057 266 GLU A O 2055 C CB A GLU A 246 ? 0.0738 0.0731 0.0611 0.0001 0.0025 -0.0092 266 GLU A CB 2056 C CB B GLU A 246 ? 0.0746 0.0743 0.0681 -0.0009 0.0020 -0.0033 266 GLU A CB 2057 C CG A GLU A 246 ? 0.0816 0.0823 0.0920 -0.0049 0.0081 -0.0029 266 GLU A CG 2058 C CG B GLU A 246 ? 0.0878 0.0826 0.0883 -0.0100 0.0035 -0.0004 266 GLU A CG 2059 C CD A GLU A 246 ? 0.0875 0.0852 0.1033 -0.0068 0.0065 -0.0156 266 GLU A CD 2060 C CD B GLU A 246 ? 0.1139 0.0855 0.1189 -0.0058 0.0086 -0.0109 266 GLU A CD 2061 O OE1 A GLU A 246 ? 0.1603 0.1071 0.1414 0.0105 -0.0114 0.0043 266 GLU A OE1 2062 O OE1 B GLU A 246 ? 0.1374 0.1312 0.1423 -0.0190 0.0296 0.0090 266 GLU A OE1 2063 O OE2 A GLU A 246 ? 0.1444 0.1033 0.1012 -0.0004 0.0120 -0.0314 266 GLU A OE2 2064 O OE2 B GLU A 246 ? 0.1541 0.0998 0.1370 -0.0082 -0.0126 0.0079 266 GLU A OE2 2065 N N . LEU A 247 ? 0.0643 0.0659 0.0385 0.0000 0.0053 -0.0043 267 LEU A N 2066 C CA . LEU A 247 ? 0.0669 0.0653 0.0310 0.0002 -0.0019 0.0041 267 LEU A CA 2067 C C . LEU A 247 ? 0.0616 0.0638 0.0389 -0.0025 0.0039 0.0043 267 LEU A C 2068 O O . LEU A 247 ? 0.0549 0.0699 0.0456 -0.0021 0.0003 0.0097 267 LEU A O 2069 C CB . LEU A 247 ? 0.0680 0.0718 0.0401 0.0030 -0.0038 0.0017 267 LEU A CB 2070 C CG . LEU A 247 ? 0.0746 0.0796 0.0510 0.0127 -0.0051 -0.0020 267 LEU A CG 2071 C CD1 . LEU A 247 ? 0.0705 0.0988 0.0629 0.0180 -0.0080 -0.0001 267 LEU A CD1 2072 C CD2 . LEU A 247 ? 0.0867 0.0792 0.0653 0.0105 -0.0086 0.0054 267 LEU A CD2 2073 N N . ILE A 248 ? 0.0502 0.0639 0.0410 0.0005 -0.0026 0.0070 268 ILE A N 2074 C CA . ILE A 248 ? 0.0573 0.0593 0.0443 0.0011 -0.0026 0.0012 268 ILE A CA 2075 C C . ILE A 248 ? 0.0495 0.0553 0.0457 -0.0003 0.0025 0.0026 268 ILE A C 2076 O O . ILE A 248 ? 0.0522 0.0647 0.0487 0.0033 0.0028 0.0030 268 ILE A O 2077 C CB . ILE A 248 ? 0.0715 0.0645 0.0496 -0.0020 -0.0008 0.0037 268 ILE A CB 2078 C CG1 . ILE A 248 ? 0.0760 0.0686 0.0546 0.0016 -0.0042 0.0001 268 ILE A CG1 2079 C CG2 . ILE A 248 ? 0.0709 0.0618 0.0572 0.0001 -0.0014 0.0005 268 ILE A CG2 2080 C CD1 . ILE A 248 ? 0.0707 0.0805 0.0793 -0.0042 -0.0074 0.0065 268 ILE A CD1 2081 N N . ALA A 249 ? 0.0497 0.0669 0.0448 -0.0049 0.0013 0.0003 269 ALA A N 2082 C CA . ALA A 249 ? 0.0591 0.0659 0.0460 -0.0001 -0.0099 0.0046 269 ALA A CA 2083 C C . ALA A 249 ? 0.0599 0.0678 0.0423 -0.0022 -0.0010 -0.0017 269 ALA A C 2084 O O . ALA A 249 ? 0.0617 0.0908 0.0463 -0.0091 0.0035 -0.0037 269 ALA A O 2085 C CB . ALA A 249 ? 0.0603 0.0679 0.0513 -0.0048 -0.0064 0.0022 269 ALA A CB 2086 N N . LYS A 250 ? 0.0616 0.0642 0.0447 -0.0028 0.0049 0.0003 270 LYS A N 2087 C CA . LYS A 250 ? 0.0711 0.0667 0.0446 -0.0079 0.0057 -0.0007 270 LYS A CA 2088 C C . LYS A 250 ? 0.0549 0.0611 0.0470 -0.0056 0.0028 0.0024 270 LYS A C 2089 O O . LYS A 250 ? 0.0530 0.0770 0.0521 -0.0055 0.0038 0.0070 270 LYS A O 2090 C CB . LYS A 250 ? 0.0729 0.0670 0.0612 -0.0067 0.0061 0.0036 270 LYS A CB 2091 C CG . LYS A 250 ? 0.0858 0.0647 0.0728 -0.0052 0.0069 0.0014 270 LYS A CG 2092 C CD . LYS A 250 ? 0.0802 0.0851 0.0824 0.0026 0.0072 0.0008 270 LYS A CD 2093 C CE . LYS A 250 ? 0.1241 0.0906 0.0795 0.0068 -0.0035 -0.0025 270 LYS A CE 2094 N NZ . LYS A 250 ? 0.1541 0.0953 0.0850 0.0192 -0.0084 0.0060 270 LYS A NZ 2095 N N . ALA A 251 ? 0.0544 0.0647 0.0426 -0.0034 0.0005 -0.0014 271 ALA A N 2096 C CA . ALA A 251 ? 0.0594 0.0668 0.0410 0.0035 -0.0027 0.0004 271 ALA A CA 2097 C C . ALA A 251 ? 0.0515 0.0591 0.0417 -0.0027 -0.0022 0.0011 271 ALA A C 2098 O O . ALA A 251 ? 0.0677 0.0762 0.0441 -0.0027 0.0060 0.0018 271 ALA A O 2099 C CB . ALA A 251 ? 0.0598 0.0694 0.0480 -0.0005 -0.0004 0.0034 271 ALA A CB 2100 N N . GLY A 252 ? 0.0526 0.0667 0.0424 0.0011 -0.0012 0.0033 272 GLY A N 2101 C CA . GLY A 252 ? 0.0626 0.0597 0.0503 0.0059 -0.0035 0.0041 272 GLY A CA 2102 C C . GLY A 252 ? 0.0561 0.0654 0.0360 0.0047 0.0003 0.0030 272 GLY A C 2103 O O . GLY A 252 ? 0.0579 0.0714 0.0464 0.0015 0.0024 0.0013 272 GLY A O 2104 N N . TYR A 253 ? 0.0571 0.0673 0.0440 -0.0002 0.0001 -0.0027 273 TYR A N 2105 C CA . TYR A 253 ? 0.0563 0.0711 0.0383 -0.0034 0.0000 0.0011 273 TYR A CA 2106 C C . TYR A 253 ? 0.0566 0.0661 0.0360 0.0020 0.0023 -0.0011 273 TYR A C 2107 O O . TYR A 253 ? 0.0608 0.0828 0.0470 -0.0045 0.0036 -0.0032 273 TYR A O 2108 C CB . TYR A 253 ? 0.0692 0.0759 0.0485 0.0028 0.0042 -0.0018 273 TYR A CB 2109 C CG . TYR A 253 ? 0.0715 0.0724 0.0447 -0.0009 0.0117 -0.0013 273 TYR A CG 2110 C CD1 . TYR A 253 ? 0.0861 0.0773 0.0505 -0.0050 0.0015 -0.0006 273 TYR A CD1 2111 C CD2 . TYR A 253 ? 0.0987 0.0732 0.0704 0.0083 0.0079 0.0026 273 TYR A CD2 2112 C CE1 . TYR A 253 ? 0.0869 0.1021 0.0684 -0.0113 -0.0034 -0.0102 273 TYR A CE1 2113 C CE2 . TYR A 253 ? 0.1041 0.0806 0.1118 -0.0040 0.0197 -0.0146 273 TYR A CE2 2114 C CZ . TYR A 253 ? 0.1063 0.0960 0.0825 -0.0192 0.0194 -0.0302 273 TYR A CZ 2115 O OH . TYR A 253 ? 0.1500 0.1273 0.1413 -0.0452 0.0149 -0.0632 273 TYR A OH 2116 N N . ARG A 254 ? 0.0598 0.0646 0.0359 0.0009 0.0008 0.0005 274 ARG A N 2117 C CA . ARG A 254 ? 0.0617 0.0593 0.0399 -0.0039 0.0005 -0.0008 274 ARG A CA 2118 C C . ARG A 254 ? 0.0587 0.0640 0.0439 0.0003 0.0010 -0.0001 274 ARG A C 2119 O O . ARG A 254 ? 0.0652 0.0731 0.0544 0.0004 0.0097 0.0067 274 ARG A O 2120 C CB . ARG A 254 ? 0.0591 0.0629 0.0475 -0.0025 0.0011 0.0017 274 ARG A CB 2121 C CG . ARG A 254 ? 0.0637 0.0612 0.0530 -0.0032 0.0001 -0.0021 274 ARG A CG 2122 C CD . ARG A 254 ? 0.0666 0.0571 0.0510 -0.0017 -0.0055 -0.0023 274 ARG A CD 2123 N NE . ARG A 254 ? 0.0646 0.0590 0.0561 -0.0002 -0.0029 -0.0035 274 ARG A NE 2124 C CZ . ARG A 254 ? 0.0664 0.0576 0.0554 0.0058 -0.0003 -0.0050 274 ARG A CZ 2125 N NH1 . ARG A 254 ? 0.0645 0.0627 0.0688 0.0012 0.0014 -0.0052 274 ARG A NH1 2126 N NH2 . ARG A 254 ? 0.0737 0.0551 0.0769 0.0061 -0.0083 -0.0044 274 ARG A NH2 2127 N N . LEU A 255 ? 0.0496 0.0670 0.0471 -0.0006 0.0061 -0.0018 275 LEU A N 2128 C CA . LEU A 255 ? 0.0585 0.0615 0.0463 0.0003 0.0013 -0.0019 275 LEU A CA 2129 C C . LEU A 255 ? 0.0561 0.0638 0.0432 -0.0015 0.0036 0.0027 275 LEU A C 2130 O O . LEU A 255 ? 0.0628 0.0732 0.0498 -0.0037 0.0082 -0.0025 275 LEU A O 2131 C CB . LEU A 255 ? 0.0542 0.0650 0.0534 -0.0002 0.0015 -0.0003 275 LEU A CB 2132 C CG . LEU A 255 ? 0.0623 0.0669 0.0478 0.0046 -0.0012 -0.0017 275 LEU A CG 2133 C CD1 . LEU A 255 ? 0.0602 0.0689 0.0490 0.0002 0.0020 -0.0071 275 LEU A CD1 2134 C CD2 . LEU A 255 ? 0.0621 0.0684 0.0583 0.0052 -0.0011 -0.0024 275 LEU A CD2 2135 N N . ALA A 256 ? 0.0524 0.0759 0.0451 0.0005 0.0006 0.0008 276 ALA A N 2136 C CA . ALA A 256 ? 0.0561 0.0671 0.0524 0.0045 -0.0030 0.0028 276 ALA A CA 2137 C C . ALA A 256 ? 0.0562 0.0764 0.0415 -0.0037 0.0060 -0.0023 276 ALA A C 2138 O O . ALA A 256 ? 0.0528 0.0773 0.0576 -0.0030 0.0001 0.0006 276 ALA A O 2139 C CB . ALA A 256 ? 0.0636 0.0692 0.0539 -0.0027 -0.0023 0.0033 276 ALA A CB 2140 N N . ALA A 257 ? 0.0517 0.0786 0.0515 -0.0049 0.0007 -0.0008 277 ALA A N 2141 C CA . ALA A 257 ? 0.0695 0.0708 0.0530 -0.0050 0.0019 -0.0050 277 ALA A CA 2142 C C . ALA A 257 ? 0.0622 0.0643 0.0520 -0.0093 0.0003 0.0047 277 ALA A C 2143 O O . ALA A 257 ? 0.0706 0.0798 0.0562 -0.0148 0.0117 0.0048 277 ALA A O 2144 C CB . ALA A 257 ? 0.0710 0.0777 0.0664 0.0000 0.0014 0.0044 277 ALA A CB 2145 N N . TRP A 258 ? 0.0607 0.0667 0.0518 -0.0063 0.0027 -0.0010 278 TRP A N 2146 C CA . TRP A 258 ? 0.0562 0.0656 0.0512 -0.0043 0.0029 0.0039 278 TRP A CA 2147 C C . TRP A 258 ? 0.0564 0.0734 0.0554 -0.0039 0.0054 0.0017 278 TRP A C 2148 O O . TRP A 258 ? 0.0609 0.0849 0.0555 -0.0036 0.0056 0.0072 278 TRP A O 2149 C CB . TRP A 258 ? 0.0624 0.0642 0.0480 -0.0038 0.0008 0.0002 278 TRP A CB 2150 C CG . TRP A 258 ? 0.0525 0.0691 0.0484 -0.0037 0.0073 -0.0004 278 TRP A CG 2151 C CD1 . TRP A 258 ? 0.0546 0.0633 0.0561 -0.0009 -0.0072 -0.0022 278 TRP A CD1 2152 C CD2 . TRP A 258 ? 0.0538 0.0726 0.0503 -0.0053 0.0032 0.0044 278 TRP A CD2 2153 N NE1 . TRP A 258 ? 0.0650 0.0767 0.0504 0.0010 -0.0013 -0.0085 278 TRP A NE1 2154 C CE2 . TRP A 258 ? 0.0561 0.0739 0.0519 0.0014 0.0043 -0.0013 278 TRP A CE2 2155 C CE3 . TRP A 258 ? 0.0673 0.0740 0.0529 0.0048 0.0041 0.0000 278 TRP A CE3 2156 C CZ2 . TRP A 258 ? 0.0627 0.0834 0.0547 -0.0013 0.0075 0.0040 278 TRP A CZ2 2157 C CZ3 . TRP A 258 ? 0.0774 0.0697 0.0685 -0.0012 0.0167 0.0033 278 TRP A CZ3 2158 C CH2 . TRP A 258 ? 0.0850 0.0795 0.0654 0.0013 0.0029 0.0094 278 TRP A CH2 2159 N N . LEU A 259 ? 0.0547 0.0772 0.0537 0.0026 0.0018 0.0050 279 LEU A N 2160 C CA . LEU A 259 ? 0.0488 0.0832 0.0556 0.0012 0.0052 0.0001 279 LEU A CA 2161 C C . LEU A 259 ? 0.0564 0.0857 0.0534 0.0002 0.0010 -0.0049 279 LEU A C 2162 O O . LEU A 259 ? 0.0605 0.0886 0.0587 0.0048 0.0052 -0.0040 279 LEU A O 2163 C CB . LEU A 259 ? 0.0640 0.0777 0.0555 0.0037 -0.0035 -0.0038 279 LEU A CB 2164 C CG . LEU A 259 ? 0.0571 0.0775 0.0623 0.0056 -0.0042 -0.0022 279 LEU A CG 2165 C CD1 . LEU A 259 ? 0.0646 0.0785 0.0736 -0.0024 -0.0019 -0.0021 279 LEU A CD1 2166 C CD2 . LEU A 259 ? 0.0818 0.0824 0.0678 -0.0029 -0.0015 -0.0098 279 LEU A CD2 2167 N N . ASP A 260 ? 0.0594 0.0879 0.0526 -0.0061 0.0010 -0.0050 280 ASP A N 2168 C CA . ASP A 260 ? 0.0619 0.0876 0.0551 -0.0049 -0.0049 -0.0013 280 ASP A CA 2169 C C . ASP A 260 ? 0.0664 0.0883 0.0582 -0.0068 0.0006 -0.0038 280 ASP A C 2170 O O . ASP A 260 ? 0.0650 0.0963 0.0842 -0.0085 0.0108 0.0033 280 ASP A O 2171 C CB . ASP A 260 ? 0.0694 0.1027 0.0630 -0.0089 -0.0048 -0.0136 280 ASP A CB 2172 C CG . ASP A 260 ? 0.0806 0.1085 0.0623 -0.0148 0.0051 -0.0172 280 ASP A CG 2173 O OD1 . ASP A 260 ? 0.0929 0.1160 0.0653 -0.0112 -0.0005 -0.0066 280 ASP A OD1 2174 O OD2 . ASP A 260 ? 0.1182 0.1365 0.0785 -0.0124 0.0245 -0.0261 280 ASP A OD2 2175 N N . LEU A 261 ? 0.0782 0.0825 0.0565 -0.0044 0.0043 0.0006 281 LEU A N 2176 C CA . LEU A 261 ? 0.0721 0.0791 0.0653 -0.0107 0.0045 -0.0002 281 LEU A CA 2177 C C . LEU A 261 ? 0.0642 0.0761 0.0726 -0.0043 0.0026 0.0006 281 LEU A C 2178 O O . LEU A 261 ? 0.0654 0.1055 0.0981 -0.0109 0.0121 0.0013 281 LEU A O 2179 C CB . LEU A 261 ? 0.0844 0.0758 0.0805 -0.0028 0.0099 0.0022 281 LEU A CB 2180 C CG . LEU A 261 ? 0.0995 0.0908 0.0908 0.0074 0.0219 -0.0036 281 LEU A CG 2181 C CD1 . LEU A 261 ? 0.1030 0.1071 0.1246 0.0144 0.0225 0.0017 281 LEU A CD1 2182 C CD2 . LEU A 261 ? 0.1283 0.0917 0.1337 -0.0003 -0.0091 -0.0099 281 LEU A CD2 2183 N N . ILE A 262 ? 0.0672 0.0736 0.0660 -0.0001 0.0071 -0.0029 282 ILE A N 2184 C CA . ILE A 262 ? 0.0759 0.0781 0.0638 -0.0008 0.0106 -0.0015 282 ILE A CA 2185 C C . ILE A 262 ? 0.0675 0.0846 0.0671 -0.0049 0.0161 0.0079 282 ILE A C 2186 O O . ILE A 262 ? 0.0716 0.1076 0.0763 0.0000 0.0210 0.0059 282 ILE A O 2187 C CB . ILE A 262 ? 0.0827 0.0796 0.0627 -0.0021 0.0005 -0.0002 282 ILE A CB 2188 C CG1 . ILE A 262 ? 0.0734 0.0890 0.0673 0.0001 0.0082 0.0018 282 ILE A CG1 2189 C CG2 . ILE A 262 ? 0.0756 0.0793 0.0740 0.0042 0.0029 0.0031 282 ILE A CG2 2190 C CD1 . ILE A 262 ? 0.0820 0.0873 0.0875 -0.0028 0.0014 -0.0017 282 ILE A CD1 2191 N N . ALA A 263 ? 0.0633 0.0935 0.0686 0.0032 0.0055 0.0092 283 ALA A N 2192 C CA . ALA A 263 ? 0.0738 0.0978 0.0759 0.0160 0.0080 0.0050 283 ALA A CA 2193 C C . ALA A 263 ? 0.0833 0.1166 0.0668 0.0022 0.0019 0.0057 283 ALA A C 2194 O O . ALA A 263 ? 0.0902 0.1556 0.1212 0.0177 -0.0135 0.0010 283 ALA A O 2195 C CB . ALA A 263 ? 0.0789 0.1005 0.0765 0.0058 0.0005 0.0066 283 ALA A CB 2196 N N . SER A 264 ? 0.0772 0.1221 0.0957 -0.0039 0.0054 -0.0045 284 SER A N 2197 C CA . SER A 264 ? 0.0883 0.1339 0.1026 -0.0161 0.0122 -0.0058 284 SER A CA 2198 C C . SER A 264 ? 0.0638 0.1258 0.1171 -0.0139 0.0111 0.0001 284 SER A C 2199 O O . SER A 264 ? 0.1093 0.1393 0.1577 -0.0373 0.0105 0.0000 284 SER A O 2200 C CB . SER A 264 ? 0.1291 0.1429 0.1227 -0.0288 0.0077 -0.0327 284 SER A CB 2201 O OG . SER A 264 ? 0.1760 0.2203 0.1261 -0.0302 0.0150 -0.0233 284 SER A OG 2202 N N . GLN A 265 ? 0.0982 0.1167 0.1047 -0.0065 0.0089 0.0129 285 GLN A N 2203 C CA . GLN A 265 ? 0.0800 0.1228 0.1125 -0.0092 -0.0076 0.0297 285 GLN A CA 2204 C C . GLN A 265 ? 0.0815 0.1552 0.1042 -0.0240 -0.0090 0.0225 285 GLN A C 2205 O O . GLN A 265 ? 0.1007 0.1665 0.1340 0.0033 0.0092 0.0230 285 GLN A O 2206 C CB . GLN A 265 ? 0.1141 0.1240 0.1196 -0.0065 -0.0164 0.0211 285 GLN A CB 2207 C CG . GLN A 265 ? 0.1159 0.1362 0.1319 0.0066 0.0030 0.0064 285 GLN A CG 2208 C CD . GLN A 265 ? 0.1045 0.1373 0.1245 -0.0010 0.0228 0.0040 285 GLN A CD 2209 O OE1 . GLN A 265 ? 0.1403 0.1810 0.1442 0.0111 0.0421 0.0039 285 GLN A OE1 2210 N NE2 . GLN A 265 ? 0.0961 0.1433 0.0970 -0.0047 0.0131 -0.0193 285 GLN A NE2 2211 N N . PRO A 266 ? 0.1305 0.1624 0.1361 -0.0336 -0.0117 0.0302 286 PRO A N 2212 C CA . PRO A 266 ? 0.1302 0.1811 0.1664 -0.0262 -0.0070 0.0006 286 PRO A CA 2213 C C . PRO A 266 ? 0.1847 0.2148 0.1570 0.0347 -0.0019 0.0230 286 PRO A C 2214 O O . PRO A 266 ? 0.2224 0.2872 0.1608 0.0741 -0.0176 0.0051 286 PRO A O 2215 C CB . PRO A 266 ? 0.1639 0.1801 0.2645 -0.0104 0.0208 0.0055 286 PRO A CB 2216 C CG . PRO A 266 ? 0.2072 0.1896 0.2305 -0.0237 0.0010 0.0500 286 PRO A CG 2217 C CD . PRO A 266 ? 0.1981 0.1638 0.1716 -0.0150 -0.0145 0.0477 286 PRO A CD 2218 N N A SER A 267 ? 0.1664 0.2044 0.1683 0.0147 0.0193 0.0412 287 SER A N 2219 N N B SER A 267 ? 0.2006 0.2059 0.1495 0.0585 -0.0039 0.0188 287 SER A N 2220 C CA A SER A 267 ? 0.1630 0.1804 0.1875 -0.0015 0.0232 0.0271 287 SER A CA 2221 C CA B SER A 267 ? 0.1583 0.1815 0.1722 0.0314 -0.0190 0.0193 287 SER A CA 2222 C C A SER A 267 ? 0.1276 0.2100 0.2429 -0.0069 0.0028 0.0551 287 SER A C 2223 C C B SER A 267 ? 0.1810 0.2028 0.1500 0.0327 -0.0524 0.0097 287 SER A C 2224 O O A SER A 267 ? 0.1020 0.2139 0.3028 -0.0034 0.0146 0.0993 287 SER A O 2225 O O B SER A 267 ? 0.1707 0.2072 0.2842 0.0000 -0.0964 0.0266 287 SER A O 2226 C CB A SER A 267 ? 0.1814 0.1813 0.1900 -0.0030 0.0046 0.0210 287 SER A CB 2227 C CB B SER A 267 ? 0.1738 0.1908 0.1786 0.0163 -0.0078 0.0122 287 SER A CB 2228 O OG A SER A 267 ? 0.1499 0.1555 0.1487 0.0143 0.0714 0.0535 287 SER A OG 2229 O OG B SER A 267 ? 0.1497 0.1467 0.1790 0.0073 0.0061 -0.0021 287 SER A OG 2230 O OXT A SER A 267 ? 0.0988 0.1595 0.2333 -0.0235 -0.0267 0.0884 287 SER A OXT 2231 O OXT B SER A 267 ? 0.1707 0.1423 0.1387 -0.0142 -0.0320 0.0318 287 SER A OXT 2232 ZN ZN . ZN B . ? 0.0585 0.0639 0.0390 -0.0015 -0.0025 0.0011 401 ZN A ZN 2233 ZN ZN . ZN C . ? 0.0562 0.0661 0.0369 0.0000 -0.0004 -0.0031 402 ZN A ZN 2234 ZN ZN . ZN D . ? 0.0588 0.0670 0.0469 0.0038 0.0016 0.0000 403 ZN A ZN 2235 C C1 . NAG E . ? 0.1153 0.1227 0.0638 0.0085 0.0217 -0.0326 501 NAG A C1 2236 C C2 . NAG E . ? 0.1318 0.1552 0.0674 0.0201 0.0137 -0.0465 501 NAG A C2 2237 C C3 . NAG E . ? 0.1306 0.1670 0.0724 0.0184 0.0082 -0.0584 501 NAG A C3 2238 C C4 . NAG E . ? 0.1395 0.1488 0.0826 0.0102 0.0035 -0.0767 501 NAG A C4 2239 C C5 . NAG E . ? 0.1096 0.1316 0.0851 0.0139 0.0096 -0.0586 501 NAG A C5 2240 C C6 . NAG E . ? 0.1347 0.1504 0.1351 0.0061 -0.0017 -0.0491 501 NAG A C6 2241 C C7 . NAG E . ? 0.1508 0.1858 0.1544 0.0351 0.0012 -0.0167 501 NAG A C7 2242 C C8 . NAG E . ? 0.1970 0.2131 0.2198 0.0393 -0.0412 0.0132 501 NAG A C8 2243 N N2 . NAG E . ? 0.1661 0.1771 0.0924 0.0334 0.0072 -0.0143 501 NAG A N2 2244 O O3 . NAG E . ? 0.1764 0.2611 0.0752 0.0532 -0.0172 -0.0750 501 NAG A O3 2245 O O4 . NAG E . ? 0.1382 0.1985 0.1080 0.0392 -0.0004 -0.0898 501 NAG A O4 2246 O O5 . NAG E . ? 0.1218 0.1092 0.0744 0.0140 0.0106 -0.0449 501 NAG A O5 2247 O O6 . NAG E . ? 0.1571 0.1238 0.1481 0.0101 0.0104 -0.0446 501 NAG A O6 2248 O O7 . NAG E . ? 0.1196 0.1706 0.2239 0.0089 0.0234 -0.0408 501 NAG A O7 2249 C C1 . NAG F . ? 0.1405 0.1434 0.0888 -0.0185 -0.0460 0.0262 502 NAG A C1 2250 C C2 . NAG F . ? 0.1513 0.1595 0.1147 -0.0238 -0.0645 0.0380 502 NAG A C2 2251 C C3 . NAG F . ? 0.1565 0.1709 0.1263 -0.0157 -0.0489 0.0502 502 NAG A C3 2252 C C4 . NAG F . ? 0.1810 0.1882 0.0853 -0.0265 -0.0401 0.0452 502 NAG A C4 2253 C C5 . NAG F . ? 0.1839 0.1815 0.0890 -0.0067 -0.0339 0.0324 502 NAG A C5 2254 C C6 . NAG F . ? 0.2320 0.2116 0.1223 0.0167 -0.0420 0.0025 502 NAG A C6 2255 C C7 . NAG F . ? 0.1337 0.1386 0.1400 -0.0203 -0.0473 0.0254 502 NAG A C7 2256 C C8 . NAG F . ? 0.1370 0.1550 0.1523 -0.0162 -0.0222 0.0136 502 NAG A C8 2257 N N2 . NAG F . ? 0.1243 0.1469 0.1346 -0.0294 -0.0562 0.0371 502 NAG A N2 2258 O O3 . NAG F . ? 0.1806 0.2180 0.1359 -0.0223 -0.0670 0.0727 502 NAG A O3 2259 O O4 . NAG F . ? 0.1877 0.2489 0.1040 -0.0226 -0.0288 0.0652 502 NAG A O4 2260 O O5 . NAG F . ? 0.1817 0.1563 0.0818 -0.0195 -0.0442 0.0243 502 NAG A O5 2261 O O6 . NAG F . ? 0.2376 0.3531 0.1401 0.0543 -0.0276 0.0004 502 NAG A O6 2262 O O7 . NAG F . ? 0.1344 0.1591 0.1383 -0.0263 -0.0454 0.0397 502 NAG A O7 2263 N N1 . DCM G . ? 0.0871 0.0696 0.0485 0.0010 -0.0010 -0.0051 601 DCM A N1 2264 C C2 . DCM G . ? 0.0709 0.0705 0.0390 0.0047 0.0099 -0.0055 601 DCM A C2 2265 N N3 . DCM G . ? 0.0741 0.0768 0.0420 0.0000 0.0046 -0.0005 601 DCM A N3 2266 C C4 . DCM G . ? 0.0733 0.0802 0.0464 -0.0011 -0.0034 0.0013 601 DCM A C4 2267 C C5 . DCM G . ? 0.0826 0.0828 0.0574 0.0019 -0.0059 -0.0044 601 DCM A C5 2268 C C6 . DCM G . ? 0.0878 0.0766 0.0503 0.0017 -0.0029 -0.0076 601 DCM A C6 2269 O O2 . DCM G . ? 0.0883 0.0782 0.0493 -0.0025 0.0054 -0.0095 601 DCM A O2 2270 N N4 . DCM G . ? 0.1061 0.0770 0.0625 0.0038 -0.0095 0.0020 601 DCM A N4 2271 C "C1'" A DCM G . ? 0.0775 0.0674 0.0564 -0.0017 0.0065 0.0018 601 DCM A "C1'" 2272 C "C1'" B DCM G . ? 0.0819 0.0741 0.0650 0.0025 0.0001 0.0029 601 DCM A "C1'" 2273 C "C1'" C DCM G . ? 0.0855 0.0734 0.0621 0.0009 0.0028 0.0043 601 DCM A "C1'" 2274 C "C2'" A DCM G . ? 0.0841 0.0815 0.0712 0.0064 0.0041 -0.0059 601 DCM A "C2'" 2275 C "C2'" B DCM G . ? 0.0915 0.0884 0.0770 0.0073 0.0012 -0.0082 601 DCM A "C2'" 2276 C "C2'" C DCM G . ? 0.0910 0.0884 0.0789 0.0077 0.0021 -0.0034 601 DCM A "C2'" 2277 C "C3'" A DCM G . ? 0.0771 0.0818 0.0869 0.0068 -0.0003 -0.0085 601 DCM A "C3'" 2278 C "C3'" B DCM G . ? 0.0873 0.0882 0.0862 0.0089 -0.0008 -0.0129 601 DCM A "C3'" 2279 C "C3'" C DCM G . ? 0.0864 0.0896 0.0956 0.0081 -0.0029 -0.0072 601 DCM A "C3'" 2280 C "C4'" A DCM G . ? 0.0812 0.0737 0.0889 0.0065 0.0026 0.0019 601 DCM A "C4'" 2281 C "C4'" B DCM G . ? 0.0830 0.0827 0.0873 -0.0040 -0.0002 -0.0054 601 DCM A "C4'" 2282 C "C4'" C DCM G . ? 0.0882 0.0827 0.0986 0.0052 -0.0010 0.0021 601 DCM A "C4'" 2283 O "O4'" A DCM G . ? 0.0693 0.0683 0.0563 -0.0009 0.0021 -0.0040 601 DCM A "O4'" 2284 O "O4'" B DCM G . ? 0.0843 0.0837 0.0929 -0.0023 0.0087 0.0008 601 DCM A "O4'" 2285 O "O4'" C DCM G . ? 0.0800 0.0786 0.0693 -0.0003 0.0009 -0.0008 601 DCM A "O4'" 2286 O "O3'" A DCM G . ? 0.0971 0.1035 0.1487 0.0097 -0.0210 0.0190 601 DCM A "O3'" 2287 O "O3'" B DCM G . ? 0.1006 0.0848 0.0443 0.0148 -0.0182 -0.0286 601 DCM A "O3'" 2288 O "O3'" C DCM G . ? 0.0941 0.1058 0.1269 0.0092 -0.0296 0.0013 601 DCM A "O3'" 2289 C "C5'" A DCM G . ? 0.1127 0.0964 0.1198 -0.0106 -0.0015 -0.0156 601 DCM A "C5'" 2290 C "C5'" B DCM G . ? 0.0973 0.0932 0.1002 -0.0159 -0.0153 -0.0084 601 DCM A "C5'" 2291 C "C5'" C DCM G . ? 0.1110 0.1051 0.1322 -0.0123 -0.0017 -0.0118 601 DCM A "C5'" 2292 O "O5'" A DCM G . ? 0.1210 0.1290 0.1450 -0.0028 -0.0534 -0.0171 601 DCM A "O5'" 2293 O "O5'" B DCM G . ? 0.1110 0.1222 0.1209 -0.0371 0.0040 -0.0184 601 DCM A "O5'" 2294 O "O5'" C DCM G . ? 0.1114 0.1299 0.1491 -0.0055 -0.0381 -0.0136 601 DCM A "O5'" 2295 P P A DCM G . ? 0.1717 0.1741 0.1676 0.0461 -0.0626 -0.0552 601 DCM A P 2296 P P B DCM G . ? 0.1039 0.1304 0.1114 -0.0303 0.0114 -0.0039 601 DCM A P 2297 P P C DCM G . ? 0.1145 0.1313 0.1717 0.0141 -0.0445 -0.0452 601 DCM A P 2298 O O1P A DCM G . ? 0.1591 0.1400 0.2177 0.0385 -0.0586 -0.0801 601 DCM A O1P 2299 O O1P B DCM G . ? 0.1029 0.1368 0.1192 -0.0165 0.0082 0.0009 601 DCM A O1P 2300 O O1P C DCM G . ? 0.1802 0.1696 0.2007 0.0018 -0.0046 -0.0270 601 DCM A O1P 2301 O O2P A DCM G . ? 0.1566 0.1661 0.1414 0.0249 -0.0447 -0.0502 601 DCM A O2P 2302 O O2P B DCM G . ? 0.1359 0.1542 0.1218 -0.0235 -0.0194 -0.0054 601 DCM A O2P 2303 O O2P C DCM G . ? 0.1376 0.1643 0.1600 0.0388 -0.0360 -0.0246 601 DCM A O2P 2304 O O3P A DCM G . ? 0.1567 0.2163 0.2032 0.0366 -0.0610 -0.0616 601 DCM A O3P 2305 O O3P B DCM G . ? 0.1830 0.1484 0.1024 -0.0149 -0.0519 -0.0327 601 DCM A O3P 2306 O O3P C DCM G . ? 0.1137 0.2070 0.1771 0.0028 -0.0344 -0.0654 601 DCM A O3P 2307 N N1 . DCM H . ? 0.1885 0.1032 0.0947 0.0055 -0.0129 -0.0027 602 DCM A N1 2308 C C2 . DCM H . ? 0.1574 0.0990 0.1130 -0.0113 0.0106 -0.0086 602 DCM A C2 2309 N N3 . DCM H . ? 0.1533 0.1192 0.1030 -0.0315 0.0165 0.0005 602 DCM A N3 2310 C C4 . DCM H . ? 0.1731 0.1277 0.1128 -0.0194 -0.0070 0.0255 602 DCM A C4 2311 C C5 . DCM H . ? 0.1984 0.1222 0.1475 0.0022 -0.0219 0.0130 602 DCM A C5 2312 C C6 . DCM H . ? 0.2134 0.1159 0.1329 0.0212 -0.0159 0.0018 602 DCM A C6 2313 O O2 . DCM H . ? 0.1650 0.1169 0.1111 -0.0014 0.0337 -0.0100 602 DCM A O2 2314 N N4 . DCM H . ? 0.2025 0.1632 0.1439 -0.0099 -0.0374 0.0121 602 DCM A N4 2315 C "C1'" . DCM H . ? 0.1950 0.0905 0.1119 -0.0036 -0.0179 -0.0144 602 DCM A "C1'" 2316 C "C2'" . DCM H . ? 0.2129 0.1053 0.1180 -0.0293 -0.0216 -0.0031 602 DCM A "C2'" 2317 C "C3'" . DCM H . ? 0.1753 0.1034 0.1074 -0.0238 0.0116 0.0066 602 DCM A "C3'" 2318 C "C4'" . DCM H . ? 0.1380 0.0785 0.0911 -0.0047 0.0089 -0.0074 602 DCM A "C4'" 2319 O "O4'" . DCM H . ? 0.2086 0.0969 0.0993 -0.0162 0.0133 -0.0225 602 DCM A "O4'" 2320 O "O3'" . DCM H . ? 0.2282 0.1312 0.1095 -0.0283 -0.0027 0.0035 602 DCM A "O3'" 2321 C "C5'" . DCM H . ? 0.0934 0.0748 0.0958 -0.0130 0.0112 -0.0060 602 DCM A "C5'" 2322 O "O5'" . DCM H . ? 0.0717 0.0656 0.0855 0.0019 0.0047 -0.0072 602 DCM A "O5'" 2323 P P . DCM H . ? 0.0648 0.0637 0.0487 0.0003 0.0003 -0.0048 602 DCM A P 2324 O O1P . DCM H . ? 0.0789 0.0914 0.0467 -0.0117 -0.0061 0.0053 602 DCM A O1P 2325 O O2P . DCM H . ? 0.0672 0.0761 0.0423 0.0060 0.0011 -0.0031 602 DCM A O2P 2326 O O3P . DCM H . ? 0.0586 0.0777 0.0606 0.0026 0.0044 -0.0077 602 DCM A O3P 2327 NA NA . NA I . ? 0.1417 0.1326 0.1162 -0.0169 -0.0161 -0.0020 701 NA A NA 2328 O O . HOH J . ? 0.3265 0.1645 0.0702 -0.0466 0.0161 -0.0091 1001 HOH A O 2329 O O . HOH J . ? 0.3151 0.2810 0.1332 -0.1113 -0.0068 -0.0070 1002 HOH A O 2330 O O . HOH J . ? 0.0918 0.1299 0.1231 0.0307 0.0059 -0.0033 1003 HOH A O 2331 O O . HOH J . ? 0.1728 0.1377 0.2189 -0.0714 -0.0566 0.0274 1004 HOH A O 2332 O O . HOH J . ? 0.1535 0.0693 0.0613 0.0084 0.0087 -0.0178 1005 HOH A O 2333 O O . HOH J . ? 0.3079 0.1275 0.2626 -0.0314 0.0160 0.0410 1006 HOH A O 2334 O O . HOH J . ? 0.2064 0.1356 0.1084 0.0035 0.0487 -0.0071 1007 HOH A O 2335 O O . HOH J . ? 0.1656 0.3065 0.2829 -0.0024 0.0135 -0.0938 1008 HOH A O 2336 O O . HOH J . ? 0.0819 0.1313 0.2418 0.0001 0.0207 -0.0476 1009 HOH A O 2337 O O . HOH J . ? 0.1267 0.1112 0.1368 0.0088 0.0129 -0.0020 1010 HOH A O 2338 O O . HOH J . ? 0.1968 0.2182 0.0705 -0.0410 -0.0712 0.0705 1011 HOH A O 2339 O O . HOH J . ? 0.4672 0.3128 0.1214 0.1055 0.1929 0.1018 1012 HOH A O 2340 O O . HOH J . ? 0.3915 0.1408 0.1287 -0.1158 0.0273 -0.0654 1013 HOH A O 2341 O O . HOH J . ? 0.1756 0.2230 0.1361 -0.0489 -0.0159 0.0094 1014 HOH A O 2342 O O . HOH J . ? 0.3493 0.2631 0.3481 0.0961 -0.0684 0.2079 1015 HOH A O 2343 O O . HOH J . ? 0.1271 0.2870 0.2069 -0.0105 0.0294 -0.1466 1016 HOH A O 2344 O O . HOH J . ? 0.3205 0.1225 0.1445 0.0097 0.0156 -0.0050 1017 HOH A O 2345 O O . HOH J . ? 0.3386 0.1567 0.1533 0.0190 0.0476 -0.0121 1018 HOH A O 2346 O O . HOH J . ? 0.1279 0.1239 0.0969 0.0422 0.0278 -0.0238 1019 HOH A O 2347 O O . HOH J . ? 0.1260 0.3147 0.1812 0.0474 -0.0182 -0.1657 1020 HOH A O 2348 O O . HOH J . ? 0.2319 0.3323 0.4309 0.0768 -0.0272 -0.0572 1021 HOH A O 2349 O O . HOH J . ? 0.1441 0.3423 0.1891 0.0597 -0.0300 -0.0949 1022 HOH A O 2350 O O . HOH J . ? 0.2209 0.1717 0.1708 -0.0216 0.0439 -0.0137 1023 HOH A O 2351 O O . HOH J . ? 0.1046 0.1262 0.1447 -0.0095 0.0051 -0.0078 1024 HOH A O 2352 O O . HOH J . ? 0.1524 0.2647 0.3027 -0.0236 0.0427 0.0119 1025 HOH A O 2353 O O . HOH J . ? 0.3275 0.2188 0.1793 -0.0956 -0.0098 -0.0525 1026 HOH A O 2354 O O . HOH J . ? 0.3282 0.2164 0.1569 0.0358 -0.0341 -0.0522 1027 HOH A O 2355 O O . HOH J . ? 0.3935 0.3600 0.4078 -0.0709 0.1231 0.0412 1028 HOH A O 2356 O O . HOH J . ? 0.2780 0.1709 0.1274 -0.0084 -0.0194 -0.0202 1029 HOH A O 2357 O O . HOH J . ? 0.3541 0.2591 0.0787 0.0260 -0.0242 0.0103 1030 HOH A O 2358 O O . HOH J . ? 0.2124 0.2927 0.3077 -0.0081 -0.0589 -0.0063 1031 HOH A O 2359 O O . HOH J . ? 0.2086 0.2300 0.1363 0.0841 0.0650 0.1337 1032 HOH A O 2360 O O . HOH J . ? 0.2393 0.1776 0.2646 -0.0093 -0.0450 0.0298 1033 HOH A O 2361 O O . HOH J . ? 0.2099 0.3066 0.2722 -0.0195 -0.0543 -0.0597 1034 HOH A O 2362 O O . HOH J . ? 0.0583 0.7765 0.3054 0.0291 0.0659 -0.2700 1035 HOH A O 2363 O O . HOH J . ? 0.1904 0.2460 0.1417 -0.0249 -0.0479 0.0163 1036 HOH A O 2364 O O . HOH J . ? 0.0912 0.1536 0.0958 0.0111 0.0188 0.0239 1037 HOH A O 2365 O O . HOH J . ? 0.2796 0.1740 0.1646 -0.0009 0.0481 0.0107 1038 HOH A O 2366 O O . HOH J . ? 0.2238 0.4798 0.2240 -0.1125 -0.0460 0.1324 1039 HOH A O 2367 O O . HOH J . ? 0.1638 0.1121 0.1856 0.0073 0.0519 0.0427 1040 HOH A O 2368 O O . HOH J . ? 0.2257 0.1756 0.1938 -0.0659 -0.0735 -0.0085 1041 HOH A O 2369 O O . HOH J . ? 0.3727 0.6327 0.3739 -0.1807 0.0398 -0.1751 1042 HOH A O 2370 O O . HOH J . ? 0.1557 0.1417 0.2722 -0.0015 0.0017 0.0242 1043 HOH A O 2371 O O . HOH J . ? 0.6902 0.3690 0.3362 -0.2317 -0.0549 -0.2646 1044 HOH A O 2372 O O . HOH J . ? 0.0852 0.0782 0.0558 -0.0268 0.0009 -0.0165 1045 HOH A O 2373 O O . HOH J . ? 0.0903 0.0647 0.3281 -0.0103 0.0177 0.0728 1046 HOH A O 2374 O O . HOH J . ? 0.1357 0.0914 0.1603 -0.0046 0.0514 0.0045 1047 HOH A O 2375 O O . HOH J . ? 0.0907 0.1262 0.1547 0.0020 0.0115 0.0260 1048 HOH A O 2376 O O . HOH J . ? 0.1426 0.4295 0.1857 -0.0832 -0.0086 0.0065 1049 HOH A O 2377 O O . HOH J . ? 0.4858 0.2777 0.5204 -0.0874 0.3089 0.2019 1050 HOH A O 2378 O O . HOH J . ? 0.4232 0.5584 0.3292 0.0588 0.0189 0.0997 1051 HOH A O 2379 O O . HOH J . ? 0.1462 0.3400 0.2298 -0.0664 0.0022 -0.0524 1052 HOH A O 2380 O O . HOH J . ? 0.1680 0.2988 0.4069 0.0161 -0.0943 0.1178 1053 HOH A O 2381 O O . HOH J . ? 0.1307 0.2017 0.1193 -0.0110 -0.0339 -0.0033 1054 HOH A O 2382 O O . HOH J . ? 0.2035 0.2029 0.7413 0.0012 0.0594 0.1024 1055 HOH A O 2383 O O . HOH J . ? 0.1277 0.5034 0.1580 -0.0102 0.0061 -0.0713 1056 HOH A O 2384 O O . HOH J . ? 0.2685 0.2453 0.2624 -0.0359 -0.0742 0.0200 1057 HOH A O 2385 O O . HOH J . ? 0.1366 0.1720 0.2337 -0.0510 0.0222 -0.0741 1058 HOH A O 2386 O O . HOH J . ? 0.1430 0.1632 0.1033 -0.0293 0.0157 -0.0143 1059 HOH A O 2387 O O . HOH J . ? 0.1374 0.1299 0.1668 -0.0104 0.0514 -0.0347 1060 HOH A O 2388 O O . HOH J . ? 0.1560 0.1692 0.1873 0.0159 0.0011 -0.0347 1061 HOH A O 2389 O O . HOH J . ? 0.2546 0.2284 0.1457 -0.1007 0.0948 -0.1072 1062 HOH A O 2390 O O . HOH J . ? 0.1548 0.6040 0.1553 0.0253 0.0182 0.0976 1063 HOH A O 2391 O O . HOH J . ? 0.2469 0.2193 0.2640 0.0248 0.0473 -0.0253 1064 HOH A O 2392 O O . HOH J . ? 0.0962 0.1575 0.0774 -0.0233 0.0000 -0.0125 1065 HOH A O 2393 O O . HOH J . ? 0.2038 0.1167 0.1879 0.0253 -0.0088 -0.0355 1066 HOH A O 2394 O O . HOH J . ? 0.3969 0.2783 0.2627 -0.1727 0.0264 -0.0455 1067 HOH A O 2395 O O . HOH J . ? 0.3671 0.1608 0.3232 0.1005 0.1619 0.0754 1068 HOH A O 2396 O O . HOH J . ? 0.4684 0.2888 0.3511 -0.1550 -0.0778 -0.0570 1069 HOH A O 2397 O O . HOH J . ? 0.1194 0.1848 0.2067 0.0011 -0.0054 0.0263 1070 HOH A O 2398 O O . HOH J . ? 0.1341 0.2880 0.1857 -0.0225 -0.0327 0.0285 1071 HOH A O 2399 O O . HOH J . ? 0.0918 0.1280 0.0896 0.0148 -0.0071 0.0015 1072 HOH A O 2400 O O . HOH J . ? 0.2312 0.1552 0.1051 0.0146 0.0285 0.0406 1073 HOH A O 2401 O O . HOH J . ? 0.1132 0.1831 0.1167 -0.0091 0.0033 0.0028 1074 HOH A O 2402 O O . HOH J . ? 0.2376 0.1629 0.3767 0.0348 -0.0485 -0.1506 1075 HOH A O 2403 O O . HOH J . ? 0.1900 0.2068 0.2306 -0.0647 -0.0399 0.0467 1076 HOH A O 2404 O O . HOH J . ? 0.1798 0.1444 0.1310 0.0126 0.0250 0.0177 1077 HOH A O 2405 O O . HOH J . ? 0.1723 0.1443 0.1757 0.0039 0.0001 -0.0540 1078 HOH A O 2406 O O . HOH J . ? 0.1632 0.1483 0.0908 -0.0072 -0.0003 0.0076 1079 HOH A O 2407 O O . HOH J . ? 0.1230 0.1379 0.1864 -0.0060 0.0342 -0.0105 1080 HOH A O 2408 O O . HOH J . ? 0.5723 0.1704 0.3712 -0.0586 0.1243 -0.0258 1081 HOH A O 2409 O O . HOH J . ? 0.2023 0.4871 0.2961 -0.0339 0.0269 -0.0346 1082 HOH A O 2410 O O . HOH J . ? 0.2359 0.1556 0.2228 -0.0482 0.0152 -0.0323 1083 HOH A O 2411 O O . HOH J . ? 0.4317 0.2644 0.2417 0.0944 -0.0798 -0.0952 1084 HOH A O 2412 O O . HOH J . ? 0.1784 0.2651 0.3055 -0.0180 0.0044 -0.1705 1085 HOH A O 2413 O O . HOH J . ? 0.0791 0.0939 0.0963 -0.0143 0.0133 -0.0012 1086 HOH A O 2414 O O . HOH J . ? 0.1340 0.1037 0.0913 0.0342 0.0297 -0.0168 1087 HOH A O 2415 O O . HOH J . ? 0.3495 0.4551 0.2388 0.1247 -0.0873 -0.1511 1088 HOH A O 2416 O O . HOH J . ? 0.1940 0.1925 0.1408 -0.0094 -0.0167 -0.0303 1089 HOH A O 2417 O O . HOH J . ? 0.1614 0.2505 0.2521 0.0295 0.0332 0.0479 1090 HOH A O 2418 O O . HOH J . ? 0.2264 0.2708 0.2358 -0.0069 -0.0194 -0.0471 1091 HOH A O 2419 O O . HOH J . ? 0.1959 0.0704 0.1312 -0.0204 -0.0688 0.0182 1092 HOH A O 2420 O O . HOH J . ? 0.1527 0.1047 0.1491 0.0084 0.0039 -0.0166 1093 HOH A O 2421 O O . HOH J . ? 0.0778 0.0716 0.0471 0.0001 0.0099 -0.0056 1094 HOH A O 2422 O O . HOH J . ? 0.2646 0.1597 0.2050 0.0162 -0.0254 -0.0039 1095 HOH A O 2423 O O . HOH J . ? 0.2226 0.4665 0.1247 0.0415 -0.0403 -0.1130 1096 HOH A O 2424 O O . HOH J . ? 0.1631 0.1178 0.0900 0.0351 -0.0501 -0.0221 1097 HOH A O 2425 O O . HOH J . ? 0.0952 0.1450 0.0498 0.0130 0.0097 0.0166 1098 HOH A O 2426 O O . HOH J . ? 0.1458 0.2579 0.3285 0.0498 -0.0217 -0.1272 1099 HOH A O 2427 O O . HOH J . ? 0.1739 0.1092 0.0679 0.0097 0.0041 0.0095 1100 HOH A O 2428 O O . HOH J . ? 0.2465 0.3290 0.2011 -0.0861 -0.0042 0.0070 1101 HOH A O 2429 O O . HOH J . ? 0.2174 0.1898 0.1229 -0.0210 0.0120 0.0177 1102 HOH A O 2430 O O . HOH J . ? 0.2108 0.3310 0.2765 -0.0389 -0.0760 0.1556 1103 HOH A O 2431 O O . HOH J . ? 0.1366 0.1376 0.1465 0.0020 0.0024 -0.0303 1104 HOH A O 2432 O O . HOH J . ? 0.1439 0.4339 0.2350 0.0344 0.0119 0.1450 1105 HOH A O 2433 O O . HOH J . ? 0.2118 0.3664 0.2861 0.0757 -0.0405 -0.0858 1106 HOH A O 2434 O O . HOH J . ? 0.1386 0.1775 0.2493 -0.0205 -0.0948 -0.0363 1107 HOH A O 2435 O O . HOH J . ? 0.1530 0.1373 0.1928 -0.0117 0.0296 0.0385 1108 HOH A O 2436 O O . HOH J . ? 0.2191 0.1285 0.1190 0.0511 0.0924 0.0541 1109 HOH A O 2437 O O . HOH J . ? 0.3287 0.5671 0.2354 -0.1993 -0.0047 0.0342 1110 HOH A O 2438 O O . HOH J . ? 0.0811 0.0822 0.1365 0.0200 0.0283 -0.0082 1111 HOH A O 2439 O O . HOH J . ? 0.2470 0.4376 0.1917 -0.0375 -0.0691 0.0690 1112 HOH A O 2440 O O . HOH J . ? 0.1549 0.1636 0.1397 -0.0196 0.0183 0.0032 1113 HOH A O 2441 O O . HOH J . ? 0.1907 0.1859 0.0966 -0.0221 -0.0085 0.0182 1114 HOH A O 2442 O O . HOH J . ? 0.0993 0.1828 0.0912 0.0235 0.0158 0.0155 1115 HOH A O 2443 O O . HOH J . ? 0.1891 0.1402 0.1704 -0.0106 -0.0050 0.0112 1116 HOH A O 2444 O O . HOH J . ? 0.4606 0.1689 0.0728 0.0514 0.0375 0.0172 1117 HOH A O 2445 O O . HOH J . ? 0.1260 0.1194 0.1146 0.0100 0.0029 0.0165 1118 HOH A O 2446 O O . HOH J . ? 0.1383 0.2766 0.1480 -0.0095 -0.0111 0.0244 1119 HOH A O 2447 O O . HOH J . ? 0.2654 0.3633 0.4968 -0.0650 -0.0325 0.1725 1120 HOH A O 2448 O O . HOH J . ? 0.4273 0.4340 0.3686 -0.2299 0.1444 -0.1591 1121 HOH A O 2449 O O . HOH J . ? 0.0998 0.1392 0.0703 -0.0019 0.0077 -0.0154 1122 HOH A O 2450 O O . HOH J . ? 0.1469 0.1690 0.1709 -0.0108 -0.0238 0.0383 1123 HOH A O 2451 O O . HOH J . ? 0.1909 0.4113 0.1569 -0.0404 -0.0054 0.0030 1124 HOH A O 2452 O O . HOH J . ? 0.2652 0.3710 0.2360 -0.0736 0.0519 -0.1327 1125 HOH A O 2453 O O . HOH J . ? 0.4767 0.1963 0.1777 0.0407 0.0365 -0.0125 1126 HOH A O 2454 O O . HOH J . ? 0.1912 0.3023 0.3779 0.0124 0.0461 0.0878 1127 HOH A O 2455 O O . HOH J . ? 0.2700 0.2563 0.2011 -0.0607 -0.0175 -0.0110 1128 HOH A O 2456 O O . HOH J . ? 0.1030 0.1707 0.1494 -0.0054 0.0036 -0.0186 1129 HOH A O 2457 O O . HOH J . ? 0.1684 0.1810 0.1133 -0.0213 0.0179 -0.0236 1130 HOH A O 2458 O O . HOH J . ? 0.2893 0.5067 0.2907 0.0329 -0.0256 -0.1109 1131 HOH A O 2459 O O . HOH J . ? 0.4108 0.5476 0.1973 -0.0917 -0.0184 -0.1001 1132 HOH A O 2460 O O . HOH J . ? 0.4278 0.4074 0.3532 -0.2702 0.0116 0.0048 1133 HOH A O 2461 O O . HOH J . ? 0.1731 0.3634 0.1650 0.0139 0.0097 -0.1156 1134 HOH A O 2462 O O . HOH J . ? 0.0901 0.4204 0.1089 0.0559 -0.0406 -0.1201 1135 HOH A O 2463 O O . HOH J . ? 0.1343 0.0897 0.0984 0.0264 -0.0117 -0.0020 1136 HOH A O 2464 O O . HOH J . ? 0.1231 0.1366 0.4498 -0.0186 -0.1224 0.0808 1137 HOH A O 2465 O O . HOH J . ? 0.3037 0.4219 0.3976 0.1265 -0.0421 -0.0744 1138 HOH A O 2466 O O . HOH J . ? 0.0967 0.2150 0.1740 -0.0355 0.0170 -0.0045 1139 HOH A O 2467 O O . HOH J . ? 0.2339 0.2748 0.3230 -0.0050 -0.0362 0.1415 1140 HOH A O 2468 O O . HOH J . ? 0.2135 0.2528 0.1854 0.0310 0.0220 -0.0625 1141 HOH A O 2469 O O . HOH J . ? 0.1420 0.1703 0.1036 -0.0145 0.0115 0.0261 1142 HOH A O 2470 O O . HOH J . ? 0.1208 0.2333 0.1229 0.0524 -0.0246 0.0072 1143 HOH A O 2471 O O . HOH J . ? 0.2932 0.1292 0.0827 -0.0505 0.0025 -0.0052 1144 HOH A O 2472 O O . HOH J . ? 0.4198 0.2522 0.3000 -0.1032 -0.0025 0.0433 1145 HOH A O 2473 O O . HOH J . ? 0.2355 0.2782 0.2542 -0.1256 -0.0590 0.0088 1146 HOH A O 2474 O O . HOH J . ? 0.0981 0.1213 0.1003 -0.0148 0.0008 0.0205 1147 HOH A O 2475 O O . HOH J . ? 0.1454 0.2423 0.1375 0.0161 0.0064 -0.0508 1148 HOH A O 2476 O O . HOH J . ? 0.1922 0.1153 0.1105 0.0040 0.0284 0.0006 1149 HOH A O 2477 O O . HOH J . ? 0.2780 0.4866 0.3126 0.0276 -0.1076 -0.0768 1150 HOH A O 2478 O O . HOH J . ? 0.4565 0.2050 0.4115 0.0168 -0.1612 0.0946 1151 HOH A O 2479 O O . HOH J . ? 0.0945 0.1411 0.1520 -0.0197 0.0362 -0.0477 1152 HOH A O 2480 O O . HOH J . ? 0.0845 0.2398 0.0779 -0.0097 0.0024 0.0054 1153 HOH A O 2481 O O . HOH J . ? 0.1165 0.1415 0.0941 -0.0145 0.0093 0.0179 1154 HOH A O 2482 O O . HOH J . ? 0.1658 0.1854 0.1621 0.0194 -0.0263 -0.0109 1155 HOH A O 2483 O O . HOH J . ? 0.2493 0.2391 0.3055 -0.0023 -0.0390 -0.0214 1156 HOH A O 2484 O O . HOH J . ? 0.2889 0.1461 0.2562 0.0962 0.0174 0.0558 1157 HOH A O 2485 O O . HOH J . ? 0.0645 0.0724 0.0582 0.0074 0.0023 -0.0024 1158 HOH A O 2486 O O . HOH J . ? 0.1874 0.1841 0.1346 0.0343 -0.0625 -0.0149 1159 HOH A O 2487 O O . HOH J . ? 0.1603 0.3006 0.4113 -0.0347 -0.0554 -0.0631 1160 HOH A O 2488 O O . HOH J . ? 0.0758 0.0834 0.0447 0.0058 -0.0018 -0.0078 805 HOH A O 2489 O O . HOH J . ? 0.2081 0.1186 0.1918 -0.0509 -0.0135 0.0358 1162 HOH A O 2490 O O . HOH J . ? 0.0762 0.0989 0.0632 0.0151 -0.0046 -0.0045 1163 HOH A O 2491 O O . HOH J . ? 0.1467 0.1817 0.1322 0.0103 0.0296 -0.0075 1164 HOH A O 2492 O O . HOH J . ? 0.1365 0.2983 0.1877 0.0158 -0.0180 0.0998 1165 HOH A O 2493 O O . HOH J . ? 0.1048 0.1690 0.2064 0.0173 0.0252 0.0015 1166 HOH A O 2494 O O . HOH J . ? 0.1280 0.1226 0.0906 -0.0145 0.0053 0.0078 1167 HOH A O 2495 O O . HOH J . ? 0.1734 0.2145 0.1486 -0.0319 0.0379 -0.0313 1168 HOH A O 2496 O O . HOH J . ? 0.2716 0.3546 0.2120 0.1356 -0.1241 -0.1002 1169 HOH A O 2497 O O . HOH J . ? 0.3075 0.3267 0.2257 -0.1391 -0.1063 0.1311 1170 HOH A O 2498 O O . HOH J . ? 0.1302 0.1781 0.2746 -0.0133 -0.0194 0.1089 1171 HOH A O 2499 O O . HOH J . ? 0.0990 0.2354 0.0776 0.0387 0.0096 -0.0080 1172 HOH A O 2500 O O . HOH J . ? 0.1136 0.1378 0.1948 0.0145 0.0262 0.0179 1173 HOH A O 2501 O O . HOH J . ? 0.3330 0.2181 0.3264 0.0540 0.0003 -0.0339 1174 HOH A O 2502 O O . HOH J . ? 0.2018 0.1504 0.2883 0.0423 -0.0542 -0.0566 1175 HOH A O 2503 O O . HOH J . ? 0.1100 0.4139 0.3151 0.0402 0.0369 0.0409 1176 HOH A O 2504 O O . HOH J . ? 0.0702 0.0824 0.0450 0.0079 0.0025 0.0014 1177 HOH A O 2505 O O . HOH J . ? 0.1008 0.1044 0.1206 0.0078 0.0063 0.0044 1178 HOH A O 2506 O O . HOH J . ? 0.1860 0.0959 0.1478 -0.0067 -0.0749 0.0190 1179 HOH A O 2507 O O . HOH J . ? 0.2547 0.3287 0.2136 -0.1714 0.0018 -0.0433 1180 HOH A O 2508 O O . HOH J . ? 0.2928 0.1764 0.1789 -0.0300 -0.0246 0.0495 1181 HOH A O 2509 O O . HOH J . ? 0.0823 0.0951 0.0693 0.0014 0.0025 0.0006 1182 HOH A O 2510 O O . HOH J . ? 0.2503 0.3446 0.2247 -0.0460 0.0093 0.0013 1183 HOH A O 2511 O O . HOH J . ? 0.1812 0.1634 0.3424 -0.0183 0.0434 0.0114 1184 HOH A O 2512 O O . HOH J . ? 0.0942 0.1703 0.0612 0.0103 0.0028 -0.0004 1185 HOH A O 2513 O O . HOH J . ? 0.1246 0.1641 0.0917 -0.0092 0.0254 0.0410 1186 HOH A O 2514 O O . HOH J . ? 0.2260 0.1941 0.2618 0.0293 -0.0053 -0.0456 1187 HOH A O 2515 O O . HOH J . ? 0.4732 0.3911 0.1918 0.2385 0.0933 0.0504 1188 HOH A O 2516 O O . HOH J . ? 0.1788 0.3810 0.2169 -0.0396 -0.0531 0.0532 1189 HOH A O 2517 O O . HOH J . ? 0.3091 0.2826 0.2242 0.1264 0.1087 0.0289 1190 HOH A O 2518 O O . HOH J . ? 0.0803 0.0932 0.1268 -0.0199 -0.0334 0.0254 1191 HOH A O 2519 O O . HOH J . ? 0.3956 0.4074 0.3240 -0.1028 -0.0820 -0.0165 1192 HOH A O 2520 O O . HOH J . ? 0.0783 0.1308 0.1241 0.0143 0.0075 0.0027 1193 HOH A O 2521 O O . HOH J . ? 0.1828 0.1210 0.1060 -0.0529 0.0083 -0.0322 1194 HOH A O 2522 O O . HOH J . ? 0.3532 0.3206 0.3404 -0.0970 0.0760 -0.1363 1195 HOH A O 2523 O O . HOH J . ? 0.1955 0.1932 0.2319 0.0161 0.0566 0.0359 1196 HOH A O 2524 O O . HOH J . ? 0.2161 0.2862 0.4619 0.0156 0.0595 -0.0540 1197 HOH A O 2525 O O . HOH J . ? 0.1896 0.1152 0.1385 0.0253 -0.0350 -0.0302 1198 HOH A O 2526 O O . HOH J . ? 0.2407 0.1863 0.1769 -0.1268 -0.0522 0.0037 1199 HOH A O 2527 O O . HOH J . ? 0.1565 0.2574 0.1023 0.0032 -0.0084 0.0188 1200 HOH A O 2528 O O . HOH J . ? 0.1719 0.3059 0.1863 -0.0654 0.0654 -0.0588 1201 HOH A O 2529 O O . HOH J . ? 0.2190 0.2896 0.2409 0.0662 0.0470 0.1272 1202 HOH A O 2530 O O . HOH J . ? 0.0707 0.1229 0.0605 -0.0171 -0.0019 -0.0174 1203 HOH A O 2531 O O . HOH J . ? 0.2148 0.1301 0.1850 -0.0246 -0.0188 -0.0116 1204 HOH A O 2532 O O . HOH J . ? 0.1448 0.2562 0.1483 -0.0448 -0.0496 0.0499 1205 HOH A O 2533 O O . HOH J . ? 0.1661 0.1113 0.1761 -0.0262 -0.0270 0.0285 1206 HOH A O 2534 O O . HOH J . ? 0.3270 0.2471 0.3600 -0.0173 -0.1764 0.0646 1207 HOH A O 2535 O O . HOH J . ? 0.2696 0.2608 0.2181 0.0401 -0.0867 0.0229 1208 HOH A O 2536 O O . HOH J . ? 0.4068 0.3581 0.0951 0.0493 -0.1164 -0.0334 1209 HOH A O 2537 O O . HOH J . ? 0.1432 0.1851 0.1083 0.0186 0.0081 0.0020 1210 HOH A O 2538 O O . HOH J . ? 0.0976 0.1072 0.0600 0.0200 0.0104 -0.0059 1211 HOH A O 2539 O O . HOH J . ? 0.2643 0.2065 0.1677 0.0608 -0.0795 -0.0259 1212 HOH A O 2540 O O . HOH J . ? 0.3787 0.2308 0.2940 -0.0211 0.0678 -0.0936 1213 HOH A O 2541 O O . HOH J . ? 0.2126 0.2420 0.1702 0.0041 0.0145 -0.0254 1214 HOH A O 2542 O O . HOH J . ? 0.0650 0.0834 0.0766 0.0008 -0.0092 0.0074 1215 HOH A O 2543 O O . HOH J . ? 0.2217 0.1762 0.2391 0.0002 0.0594 -0.0307 1216 HOH A O 2544 O O . HOH J . ? 0.1713 0.2101 0.1480 0.0042 0.0187 0.0528 1217 HOH A O 2545 O O . HOH J . ? 0.2132 0.2380 0.1961 -0.0165 0.0325 0.0857 1218 HOH A O 2546 O O . HOH J . ? 0.1155 0.1240 0.0991 -0.0068 0.0119 -0.0085 1219 HOH A O 2547 O O . HOH J . ? 0.1786 0.1466 0.1557 0.0403 0.0728 -0.0284 1220 HOH A O 2548 O O . HOH J . ? 0.3679 0.2106 0.1319 0.0938 -0.0418 -0.0165 1221 HOH A O 2549 O O . HOH J . ? 0.1006 0.0671 0.0824 -0.0001 0.0204 0.0052 1222 HOH A O 2550 O O . HOH J . ? 0.1876 0.1310 0.4193 -0.0035 -0.0794 -0.0466 1223 HOH A O 2551 O O . HOH J . ? 0.1258 0.2336 0.1775 -0.0474 0.0113 -0.0437 1224 HOH A O 2552 O O . HOH J . ? 0.0791 0.1168 0.1313 -0.0094 -0.0016 -0.0312 1225 HOH A O 2553 O O . HOH J . ? 0.2296 0.1225 0.1083 0.0251 0.0319 0.0026 1226 HOH A O 2554 O O . HOH J . ? 0.1704 0.1045 0.0722 -0.0028 0.0015 -0.0209 1227 HOH A O 2555 O O . HOH J . ? 0.1333 0.2403 0.1409 -0.0016 -0.0369 0.0051 1228 HOH A O 2556 O O . HOH J . ? 0.0995 0.0967 0.0934 0.0088 0.0129 -0.0229 1229 HOH A O 2557 O O . HOH J . ? 0.1673 0.4953 0.1674 0.0319 -0.0044 -0.1295 1230 HOH A O 2558 O O . HOH J . ? 0.4830 0.1838 0.3031 -0.0947 0.1088 -0.0651 1231 HOH A O 2559 O O . HOH J . ? 0.2726 0.2511 0.0797 0.1355 0.0005 -0.0374 1232 HOH A O 2560 O O . HOH J . ? 0.1542 0.2394 0.2556 0.0027 -0.0566 -0.1016 1233 HOH A O 2561 O O . HOH J . ? 0.1734 0.1715 0.0961 0.0086 0.0230 0.0002 1234 HOH A O 2562 O O . HOH J . ? 0.2924 0.3372 0.2332 0.1044 0.0408 0.0648 1235 HOH A O 2563 O O . HOH J . ? 0.3851 0.2577 0.2015 0.0071 -0.0023 -0.1023 1236 HOH A O 2564 O O . HOH J . ? 0.3016 0.6061 0.2215 -0.1678 0.0360 -0.1676 1237 HOH A O 2565 O O . HOH J . ? 0.3167 0.0959 0.1066 -0.0896 -0.0200 -0.0179 1238 HOH A O 2566 O O . HOH J . ? 0.2049 0.1592 0.1983 -0.0073 -0.0379 -0.0399 1239 HOH A O 2567 O O . HOH J . ? 0.3445 0.4210 0.2215 -0.0088 0.0167 -0.0541 1240 HOH A O 2568 O O . HOH J . ? 0.1857 0.2849 0.3476 -0.0590 0.0255 -0.1146 1241 HOH A O 2569 O O . HOH J . ? 0.1423 0.1031 0.0591 0.0207 -0.0210 0.0049 1242 HOH A O 2570 O O . HOH J . ? 0.1862 0.2081 0.1137 -0.0766 0.0380 -0.0085 1243 HOH A O 2571 O O . HOH J . ? 0.4933 0.1817 0.2119 -0.0158 0.0156 0.0419 1244 HOH A O 2572 O O . HOH J . ? 0.1347 0.1954 0.0876 -0.0285 0.0182 -0.0356 1245 HOH A O 2573 O O . HOH J . ? 0.2691 0.1420 0.0965 0.0485 0.0639 0.0054 1246 HOH A O 2574 O O . HOH J . ? 0.3794 0.3093 0.1666 -0.0798 -0.0937 0.0591 1247 HOH A O 2575 O O . HOH J . ? 0.3626 0.4634 0.4581 0.1576 -0.1061 -0.1417 1248 HOH A O 2576 O O . HOH J . ? 0.2041 0.2353 0.2541 0.0375 0.0219 0.0400 1249 HOH A O 2577 O O . HOH J . ? 0.3851 0.1922 0.5627 -0.1399 0.1978 -0.2422 1250 HOH A O 2578 O O . HOH J . ? 0.2498 0.1174 0.1265 0.0088 -0.0114 -0.0073 1251 HOH A O 2579 O O . HOH J . ? 0.3117 0.2717 0.4757 -0.0495 0.0879 -0.1171 1252 HOH A O 2580 O O . HOH J . ? 0.1693 0.1047 0.1538 0.0362 -0.0378 -0.0179 1253 HOH A O 2581 O O . HOH J . ? 0.1148 0.1219 0.1051 0.0241 -0.0359 -0.0083 1254 HOH A O 2582 O O . HOH J . ? 0.1928 0.2383 0.1429 0.1193 -0.0679 -0.0817 1255 HOH A O 2583 O O . HOH J . ? 0.1148 0.2088 0.0968 0.0240 -0.0121 -0.0381 1256 HOH A O 2584 O O . HOH J . ? 0.1569 0.1159 0.0758 0.0138 -0.0336 -0.0141 1257 HOH A O 2585 O O . HOH J . ? 0.2300 0.2022 0.2370 -0.0191 0.0492 0.0737 1258 HOH A O 2586 O O . HOH J . ? 0.2509 0.1892 0.1867 0.0296 -0.0884 -0.0049 1259 HOH A O 2587 O O . HOH J . ? 0.1484 0.2678 0.1453 0.0222 -0.0636 -0.0737 1260 HOH A O 2588 O O . HOH J . ? 0.1541 0.4640 0.1442 -0.0520 -0.0022 0.1348 1261 HOH A O 2589 O O . HOH J . ? 0.2284 0.2486 0.2417 -0.0728 0.0801 -0.0737 1262 HOH A O 2590 O O . HOH J . ? 0.2637 0.1470 0.2054 -0.0579 0.0202 -0.0545 1263 HOH A O 2591 O O . HOH J . ? 0.4146 0.4157 0.7030 -0.2349 0.2842 0.1703 1264 HOH A O 2592 O O . HOH J . ? 0.2016 0.2467 0.2414 -0.0414 -0.0118 -0.0220 1265 HOH A O 2593 O O . HOH J . ? 0.1176 0.1431 0.1602 -0.0017 0.0225 0.0025 1266 HOH A O 2594 O O . HOH J . ? 0.2225 0.1678 0.2324 0.0126 -0.0397 -0.0441 1267 HOH A O 2595 O O . HOH J . ? 0.1042 0.1478 0.0793 0.0148 0.0064 -0.0064 1268 HOH A O 2596 O O . HOH J . ? 0.5220 0.2574 0.3908 -0.0433 0.0682 0.2792 1269 HOH A O 2597 O O . HOH J . ? 0.1985 0.3382 0.5987 -0.0246 0.0118 0.1753 1270 HOH A O 2598 O O . HOH J . ? 0.1866 0.5592 0.2458 -0.0564 0.0125 -0.0314 1271 HOH A O 2599 O O . HOH J . ? 0.1867 0.1047 0.1154 0.0271 -0.0146 0.0137 1272 HOH A O 2600 O O . HOH J . ? 0.1691 0.3165 0.0915 -0.0271 -0.0102 -0.0138 1273 HOH A O 2601 O O . HOH J . ? 0.2404 0.1690 0.3627 0.0555 0.1073 0.0495 1274 HOH A O 2602 O O . HOH J . ? 0.2070 0.1812 0.1717 0.0070 -0.0674 -0.0356 1275 HOH A O 2603 O O . HOH J . ? 0.0904 0.1241 0.0738 0.0045 -0.0065 0.0001 1276 HOH A O 2604 O O . HOH J . ? 0.3420 0.5633 0.2734 0.1304 -0.0402 -0.0086 1277 HOH A O 2605 O O . HOH J . ? 0.1993 0.4210 0.3311 -0.0605 0.0592 0.0117 1278 HOH A O 2606 O O . HOH J . ? 0.4368 0.3493 0.2980 -0.0006 0.0694 0.0534 1279 HOH A O 2607 O O . HOH J . ? 0.3191 0.3741 0.2758 -0.0722 0.0416 -0.0844 1280 HOH A O 2608 O O . HOH J . ? 0.1873 0.1583 0.1780 -0.0185 -0.0422 0.0456 1281 HOH A O 2609 O O . HOH J . ? 0.2597 0.2601 0.1269 -0.1654 -0.0015 -0.0406 1282 HOH A O 2610 O O . HOH J . ? 0.3219 0.3100 0.3801 -0.0070 -0.0392 -0.0545 1283 HOH A O 2611 O O . HOH J . ? 0.1738 0.1368 0.1140 -0.0235 -0.0007 -0.0179 1284 HOH A O 2612 O O . HOH J . ? 0.4290 0.4085 0.4984 -0.1519 -0.0751 0.1161 1285 HOH A O 2613 O O . HOH J . ? 0.1689 0.2551 0.3155 0.0024 -0.0164 -0.0605 1286 HOH A O 2614 O O . HOH J . ? 0.1146 0.1102 0.1121 -0.0065 0.0082 -0.0037 1287 HOH A O 2615 O O . HOH J . ? 0.1846 0.1344 0.1319 -0.0091 0.0075 -0.0064 1288 HOH A O 2616 O O . HOH J . ? 0.2460 0.1888 0.2976 -0.0465 -0.0055 0.0422 1289 HOH A O 2617 O O . HOH J . ? 0.1303 0.4388 0.1780 -0.0637 0.0187 -0.0677 1290 HOH A O 2618 O O . HOH J . ? 0.3233 0.1534 0.2641 0.0416 -0.1101 -0.0537 1291 HOH A O 2619 O O . HOH J . ? 0.0611 0.4160 0.4131 0.0082 -0.0909 -0.0203 1292 HOH A O 2620 O O . HOH J . ? 0.1381 0.1745 0.1556 -0.0473 0.0608 -0.1147 1293 HOH A O 2621 O O . HOH J . ? 0.1797 0.0930 0.1319 0.0044 -0.0058 0.0059 1294 HOH A O 2622 O O . HOH J . ? 0.2937 0.2958 0.2907 0.0982 0.0334 0.1367 1295 HOH A O 2623 O O . HOH J . ? 0.2593 0.3664 0.2340 -0.0599 -0.0078 -0.0537 1296 HOH A O 2624 O O . HOH J . ? 0.2413 0.1768 0.1345 0.0117 0.0070 0.0234 1297 HOH A O 2625 O O . HOH J . ? 0.3603 1.0959 0.9648 -0.0018 0.1869 -0.2731 1298 HOH A O 2626 O O . HOH J . ? 0.2450 0.1216 0.1334 -0.0191 0.0064 -0.0113 1299 HOH A O 2627 O O . HOH J . ? 0.1032 0.1872 0.1821 0.0052 0.0115 0.0112 1300 HOH A O 2628 O O . HOH J . ? 0.4399 0.2382 0.2320 0.1276 0.0158 -0.0259 1301 HOH A O 2629 O O . HOH J . ? 0.1157 0.1289 0.3182 0.0071 -0.0334 0.0278 1302 HOH A O 2630 O O . HOH J . ? 0.1552 0.2138 0.1743 -0.0171 -0.0029 0.0496 1303 HOH A O 2631 O O . HOH J . ? 0.1979 0.1965 0.1695 -0.0158 0.0044 -0.0079 1304 HOH A O 2632 O O . HOH J . ? 0.2154 0.2517 0.3470 -0.0480 -0.0306 0.0890 1305 HOH A O 2633 O O . HOH J . ? 0.2418 0.1643 0.2003 -0.1197 -0.0537 0.0355 1306 HOH A O 2634 O O . HOH J . ? 0.2501 0.4008 0.1767 0.0444 0.0221 0.0153 1307 HOH A O 2635 O O . HOH J . ? 0.3731 0.4508 0.2647 0.1025 -0.0353 -0.1646 1308 HOH A O 2636 O O . HOH J . ? 0.1166 0.2541 0.1255 -0.0112 -0.0133 0.0125 1309 HOH A O 2637 O O . HOH J . ? 0.1297 0.2333 0.2285 0.0251 -0.0248 -0.1093 1310 HOH A O 2638 O O . HOH J . ? 0.1233 0.1108 0.1479 0.0345 -0.0300 -0.0220 1311 HOH A O 2639 O O . HOH J . ? 0.2495 0.6274 0.3108 0.1561 -0.1110 -0.0443 1312 HOH A O 2640 O O . HOH J . ? 0.2627 0.8872 0.4414 -0.1091 -0.0981 -0.1270 1313 HOH A O 2641 O O . HOH J . ? 0.1218 0.1473 0.1461 0.0000 0.0423 -0.0264 1314 HOH A O 2642 O O . HOH J . ? 0.1898 0.1323 0.1290 0.0338 0.0159 0.0401 1315 HOH A O 2643 O O . HOH J . ? 0.3401 0.1603 0.1897 0.0237 -0.0396 0.0272 1316 HOH A O 2644 O O . HOH J . ? 0.2507 0.1481 0.2091 -0.0179 0.0767 -0.0182 1317 HOH A O 2645 O O . HOH J . ? 0.3902 0.2374 0.2988 0.0215 -0.1638 0.1067 1318 HOH A O 2646 O O . HOH J . ? 0.1720 0.0964 0.2451 0.0012 0.1081 0.0002 1319 HOH A O 2647 O O . HOH J . ? 0.2564 0.2529 0.2771 0.0305 0.0453 -0.0463 1320 HOH A O 2648 O O . HOH J . ? 0.1733 0.2094 0.2227 -0.0254 0.0296 -0.0195 1321 HOH A O 2649 O O . HOH J . ? 0.4649 0.2832 0.3284 0.0500 -0.0188 0.0577 1322 HOH A O 2650 O O . HOH J . ? 0.1748 0.3372 0.3955 -0.0460 -0.0398 0.1273 1323 HOH A O 2651 O O . HOH J . ? 0.2979 0.4104 0.1618 -0.1136 -0.0755 0.0734 1324 HOH A O 2652 O O . HOH J . ? 0.2796 0.1476 0.2077 0.0167 -0.0210 -0.0516 1325 HOH A O 2653 O O . HOH J . ? 0.0954 0.4219 0.1922 -0.0512 0.0291 -0.0766 1326 HOH A O 2654 O O . HOH J . ? 0.1632 0.3436 0.2965 -0.0312 -0.0810 -0.0918 1327 HOH A O 2655 O O . HOH J . ? 0.1897 0.1534 0.4362 -0.0155 -0.0197 0.0735 1328 HOH A O 2656 O O . HOH J . ? 0.3749 0.6516 0.4561 -0.2710 0.1111 -0.1779 1329 HOH A O 2657 O O . HOH J . ? 0.5236 0.1718 0.1585 -0.0792 -0.1126 -0.0262 1330 HOH A O 2658 O O . HOH J . ? 0.2794 0.3057 0.3172 0.0562 0.0282 -0.1183 1331 HOH A O 2659 O O . HOH J . ? 0.4190 0.4090 0.2118 0.0745 -0.0256 -0.0268 1332 HOH A O 2660 O O . HOH J . ? 0.3233 0.1966 0.1405 0.0033 0.0249 -0.0398 1333 HOH A O 2661 O O . HOH J . ? 0.5058 0.3629 0.4322 0.0686 -0.1472 -0.0541 1334 HOH A O 2662 O O . HOH J . ? 0.4503 0.2548 0.2945 -0.0304 0.1305 -0.1362 1335 HOH A O 2663 O O . HOH J . ? 0.2629 0.1952 0.4252 -0.0215 0.0453 0.1670 1336 HOH A O 2664 O O . HOH J . ? 0.3368 0.1718 0.3026 -0.0188 0.0508 -0.0580 1337 HOH A O 2665 O O . HOH J . ? 0.2166 0.3605 0.2854 -0.0177 0.0495 -0.0123 1338 HOH A O 2666 O O . HOH J . ? 0.2900 0.3392 0.4147 -0.0178 0.0987 0.0695 1339 HOH A O 2667 O O . HOH J . ? 0.1366 0.1753 0.1599 0.0043 -0.0319 -0.0092 1340 HOH A O 2668 O O . HOH J . ? 0.2183 0.5104 0.3448 -0.0702 -0.0710 -0.0419 1341 HOH A O 2669 O O . HOH J . ? 0.1350 0.1080 0.1371 -0.0144 -0.0032 0.0162 1342 HOH A O 2670 O O . HOH J . ? 0.2458 0.1495 0.3014 -0.0120 0.1494 -0.0824 1343 HOH A O 2671 O O . HOH J . ? 0.3230 0.3572 0.4649 -0.1600 0.0557 0.0002 1344 HOH A O 2672 O O . HOH J . ? 0.1398 0.1081 0.1422 -0.0042 -0.0233 -0.0041 1345 HOH A O 2673 O O . HOH J . ? 0.3735 0.1585 0.2917 0.0011 0.1655 0.0643 1346 HOH A O 2674 O O . HOH J . ? 0.2274 0.4179 0.1536 -0.1507 -0.0383 0.0679 1347 HOH A O 2675 O O . HOH J . ? 0.3065 0.2054 0.2425 0.0637 0.0732 0.0240 1348 HOH A O 2676 O O . HOH J . ? 0.7151 0.3539 0.3352 -0.2073 -0.1133 -0.0070 1349 HOH A O 2677 O O . HOH J . ? 0.4382 0.5599 0.2974 0.1076 0.0214 0.0963 1350 HOH A O 2678 O O . HOH J . ? 0.3248 0.3127 0.2338 0.0981 0.0154 -0.1479 1351 HOH A O 2679 O O . HOH J . ? 0.1884 0.3344 0.2248 -0.0395 0.0401 -0.1490 1352 HOH A O 2680 O O . HOH J . ? 0.2246 0.2707 0.2023 0.0202 0.0340 -0.0116 1353 HOH A O 2681 O O . HOH J . ? 0.1452 0.2032 0.0896 -0.0279 -0.0022 -0.0138 1354 HOH A O 2682 O O . HOH J . ? 0.1283 0.2715 0.1649 -0.0110 0.0065 0.0032 1355 HOH A O 2683 O O . HOH J . ? 0.3464 0.5889 0.4364 -0.1156 -0.1382 0.0664 1356 HOH A O 2684 O O . HOH J . ? 0.0936 0.5703 0.7689 -0.0134 -0.0175 0.2303 1357 HOH A O 2685 O O . HOH J . ? 0.1442 0.2570 0.2052 0.0292 -0.0197 -0.0819 1358 HOH A O 2686 O O . HOH J . ? 0.3386 0.1687 0.1427 -0.0675 -0.0430 -0.0038 1359 HOH A O 2687 O O . HOH J . ? 0.3878 0.3418 0.2374 -0.0396 -0.0796 0.1278 1360 HOH A O 2688 O O . HOH J . ? 0.4996 0.2747 0.3859 0.0182 0.0558 0.0546 1361 HOH A O 2689 O O . HOH J . ? 0.2469 0.4991 0.1263 0.1126 -0.0239 0.0380 1362 HOH A O 2690 O O . HOH J . ? 0.3403 0.2034 0.1851 0.0087 -0.0055 0.0025 1363 HOH A O 2691 O O . HOH J . ? 0.2318 0.2635 0.2085 -0.0347 0.0215 0.0262 1364 HOH A O 2692 O O . HOH J . ? 0.4710 0.3314 0.2973 -0.0935 0.1389 -0.1307 1365 HOH A O 2693 O O . HOH J . ? 0.1889 0.2507 0.1761 0.0420 -0.0281 -0.0387 1366 HOH A O 2694 O O . HOH J . ? 0.4998 0.3975 0.2447 0.0244 -0.0433 -0.0684 1367 HOH A O 2695 O O . HOH J . ? 0.1561 0.1670 0.1585 -0.0179 -0.0032 -0.0104 1368 HOH A O 2696 O O . HOH J . ? 0.1833 0.4737 0.1727 -0.1337 0.0082 -0.0716 1369 HOH A O 2697 O O . HOH J . ? 0.2097 0.2299 0.3456 0.0601 -0.0183 -0.0479 1370 HOH A O 2698 O O . HOH J . ? 0.4201 0.3291 0.2958 -0.0522 0.0539 0.0900 1371 HOH A O 2699 O O . HOH J . ? 0.5767 0.2413 0.4061 0.0469 -0.0555 0.0410 1372 HOH A O 2700 O O . HOH J . ? 0.2833 0.5410 0.1724 -0.1128 -0.0538 0.0538 1373 HOH A O 2701 O O . HOH J . ? 0.1960 0.1490 0.4994 0.0264 -0.1177 -0.0053 1374 HOH A O 2702 O O . HOH J . ? 0.2792 0.1980 0.2037 0.1053 -0.0383 -0.0247 1375 HOH A O 2703 O O . HOH J . ? 0.2097 0.2334 0.1678 -0.0281 0.0425 0.0000 1376 HOH A O 2704 O O . HOH J . ? 0.1707 0.3898 0.2984 0.0220 -0.0138 -0.0334 1377 HOH A O 2705 O O . HOH J . ? 0.7192 0.3045 0.5415 0.0598 -0.0369 0.1197 1378 HOH A O 2706 O O . HOH J . ? 0.3858 0.1838 0.2595 0.0120 0.0795 0.0616 1379 HOH A O 2707 O O . HOH J . ? 0.4762 0.2839 0.1404 0.0607 0.0312 0.0192 1380 HOH A O 2708 O O . HOH J . ? 0.1959 0.4456 0.3074 -0.0558 0.0361 0.1243 1381 HOH A O 2709 O O . HOH J . ? 0.3148 0.4624 0.3188 -0.0123 0.0407 0.0125 1382 HOH A O 2710 O O . HOH J . ? 0.2682 0.3540 0.2162 -0.0470 -0.0215 0.0138 1383 HOH A O 2711 O O . HOH J . ? 0.2413 0.3795 0.6159 -0.0453 -0.0455 0.1244 1384 HOH A O 2712 O O . HOH J . ? 0.2488 0.1683 0.2051 -0.0002 0.0483 0.0075 1385 HOH A O 2713 O O . HOH J . ? 0.2371 0.2308 0.1975 -0.0361 -0.0736 0.0199 1386 HOH A O 2714 O O . HOH J . ? 0.0984 0.1208 0.1715 -0.0069 0.0287 0.0319 1387 HOH A O 2715 O O . HOH J . ? 0.2192 0.1990 0.2947 -0.0086 -0.0063 0.0837 1388 HOH A O 2716 O O . HOH J . ? 0.2036 0.3321 0.2873 -0.0474 -0.0138 0.0712 1389 HOH A O 2717 O O . HOH J . ? 0.1960 0.4619 0.1834 -0.0565 0.0191 -0.0819 1390 HOH A O 2718 O O . HOH J . ? 0.1444 0.2056 0.1136 -0.0028 0.0070 -0.0094 1391 HOH A O 2719 O O . HOH J . ? 0.3564 0.1035 0.0651 -0.1309 -0.0088 -0.0043 1392 HOH A O 2720 O O . HOH J . ? 0.3108 0.1973 0.2968 -0.1427 -0.2691 0.1464 1393 HOH A O 2721 O O . HOH J . ? 0.3851 0.2878 0.5342 -0.0209 -0.0019 0.1092 1394 HOH A O 2722 O O . HOH J . ? 0.1352 0.2380 0.1021 -0.0328 0.0032 -0.0332 1395 HOH A O 2723 O O . HOH J . ? 0.1945 0.1513 0.1987 -0.0165 -0.0032 0.0466 1396 HOH A O 2724 O O . HOH J . ? 0.1110 0.2469 0.1702 0.0130 -0.0248 -0.0056 1397 HOH A O 2725 O O . HOH J . ? 0.1980 0.1302 0.1292 -0.0080 -0.0147 0.0247 1398 HOH A O 2726 O O . HOH J . ? 0.1796 0.1298 0.0972 -0.0125 -0.0164 -0.0196 1399 HOH A O 2727 O O . HOH J . ? 0.2183 0.2804 0.1083 -0.0979 -0.0337 -0.0117 1400 HOH A O 2728 O O . HOH J . ? 0.3752 0.4683 0.3274 0.0648 0.0115 0.1508 1401 HOH A O 2729 O O . HOH J . ? 0.4961 0.2989 0.3693 -0.0088 -0.1651 -0.0834 1402 HOH A O 2730 O O . HOH J . ? 0.1358 0.1231 0.0910 -0.0086 0.0001 -0.0235 1403 HOH A O 2731 O O . HOH J . ? 0.2743 0.3226 0.2862 0.0534 0.0172 0.0139 1404 HOH A O 2732 O O . HOH J . ? 0.5100 0.2641 0.5358 -0.0910 -0.2732 0.0427 1405 HOH A O 2733 O O . HOH J . ? 0.2639 0.3293 0.2889 0.0336 0.0354 -0.0556 1406 HOH A O 2734 O O . HOH J . ? 0.2455 0.2645 0.2378 0.0398 0.0097 -0.0120 1407 HOH A O 2735 O O . HOH J . ? 0.3348 0.3533 0.4075 -0.0780 0.0117 -0.0542 1408 HOH A O 2736 O O . HOH J . ? 0.2592 0.2895 0.1806 -0.0786 -0.0388 0.0258 1409 HOH A O 2737 O O . HOH J . ? 0.1405 0.2532 0.2474 0.0192 0.0322 -0.0785 1410 HOH A O 2738 O O . HOH J . ? 0.2172 0.4590 0.4544 -0.0653 -0.0846 0.1177 1411 HOH A O 2739 O O . HOH J . ? 0.4561 0.2226 0.2891 -0.0335 -0.0959 -0.0092 1412 HOH A O 2740 O O . HOH J . ? 0.3800 0.4769 0.1890 0.0427 0.0698 -0.0889 1413 HOH A O 2741 O O . HOH J . ? 0.1963 0.2561 0.1882 -0.0184 -0.0006 -0.0500 1414 HOH A O 2742 O O . HOH J . ? 0.4908 0.4229 0.4011 -0.2042 -0.1812 0.1458 1415 HOH A O 2743 O O . HOH J . ? 0.1804 0.3946 0.2829 -0.0124 -0.0258 0.1077 1416 HOH A O 2744 O O . HOH J . ? 0.5224 0.2590 0.3090 -0.0136 0.1367 0.0093 1417 HOH A O 2745 O O . HOH J . ? 0.2091 0.2369 0.1603 0.0643 -0.0036 0.0226 1418 HOH A O 2746 O O . HOH J . ? 0.2698 0.5037 0.1942 0.0157 0.0072 -0.0411 1419 HOH A O 2747 O O . HOH J . ? 0.1925 0.1549 0.1497 -0.0108 -0.0245 -0.0332 1420 HOH A O 2748 O O . HOH J . ? 0.2873 0.3578 0.3142 -0.1068 0.0242 -0.0084 1421 HOH A O 2749 O O . HOH J . ? 0.1966 0.1605 0.1935 0.0315 0.0434 0.0101 1422 HOH A O 2750 O O . HOH J . ? 0.1810 0.1517 0.3225 -0.0587 0.1056 -0.0712 1423 HOH A O 2751 O O . HOH J . ? 0.3635 0.3279 0.4513 -0.0530 0.1423 -0.0989 1424 HOH A O 2752 O O . HOH J . ? 0.1495 0.3899 0.1020 -0.0902 0.0040 -0.0733 1425 HOH A O 2753 O O . HOH J . ? 0.4931 0.4268 0.4403 0.0419 -0.0691 -0.0420 1426 HOH A O 2754 O O . HOH J . ? 0.2349 0.2832 0.2508 -0.0484 0.0326 -0.0428 1427 HOH A O 2755 O O . HOH J . ? 0.2108 0.2861 0.2278 0.0022 0.0270 -0.0513 1428 HOH A O 2756 O O . HOH J . ? 0.3079 0.2319 0.1277 0.0357 -0.0203 -0.0279 1429 HOH A O 2757 O O . HOH J . ? 0.5826 0.4056 0.2209 -0.1307 -0.0659 0.0634 1430 HOH A O 2758 O O . HOH J . ? 0.2413 0.1828 0.2021 0.0349 -0.0253 -0.0370 1431 HOH A O 2759 O O . HOH J . ? 0.1486 0.2613 0.1726 -0.0154 -0.0118 0.0436 1432 HOH A O 2760 O O . HOH J . ? 0.1590 0.4070 0.2017 -0.1159 -0.0238 0.1434 1433 HOH A O 2761 O O . HOH J . ? 0.2502 0.3362 0.2436 -0.0554 -0.0165 0.0356 1434 HOH A O 2762 O O . HOH J . ? 0.2027 0.2830 0.1461 0.0154 -0.0046 0.0235 1435 HOH A O 2763 O O . HOH J . ? 0.6420 0.2821 0.3486 -0.1457 -0.0769 -0.0379 1436 HOH A O 2764 O O . HOH J . ? 0.2622 0.2825 0.1455 -0.0329 0.0497 -0.0427 1437 HOH A O 2765 O O . HOH J . ? 0.2085 0.2395 0.4241 0.0177 -0.0633 -0.0782 1438 HOH A O 2766 O O . HOH J . ? 0.2091 0.2451 0.2306 0.0008 0.0733 -0.0527 1439 HOH A O 2767 O O . HOH J . ? 0.2788 0.2786 0.5002 0.0448 0.0187 -0.0423 1440 HOH A O 2768 O O . HOH J . ? 0.2012 0.3635 0.7198 -0.1448 -0.3038 0.1933 1441 HOH A O 2769 O O . HOH J . ? 0.1966 0.2745 0.2192 -0.0544 0.0580 0.0469 1442 HOH A O 2770 O O . HOH J . ? 0.8984 0.3492 0.2890 0.4322 -0.0621 0.0439 1443 HOH A O 2771 O O . HOH J . ? 0.4438 0.5547 0.5192 0.2724 0.0664 -0.3692 1444 HOH A O 2772 O O . HOH J . ? 0.3474 0.2120 0.2182 0.0054 -0.0037 0.0217 1445 HOH A O 2773 O O . HOH J . ? 0.4694 0.4685 0.2230 -0.1140 0.0109 0.0469 1446 HOH A O 2774 O O . HOH J . ? 0.5253 0.3401 0.3319 -0.0041 0.0512 -0.0220 1447 HOH A O 2775 O O . HOH J . ? 0.2432 0.2408 0.1130 0.1048 -0.0113 0.0110 1448 HOH A O 2776 O O . HOH J . ? 0.2787 0.4397 0.2100 -0.1144 0.0612 -0.0233 1449 HOH A O 2777 O O . HOH J . ? 0.2462 0.5015 0.2084 -0.1385 -0.0122 0.0196 1450 HOH A O 2778 O O . HOH J . ? 0.2865 0.2505 0.2021 -0.0984 0.0881 0.0101 1451 HOH A O 2779 O O . HOH J . ? 0.1611 0.3134 0.1599 -0.0130 -0.0369 0.0287 1452 HOH A O 2780 O O . HOH J . ? 0.2575 0.5335 0.1772 -0.0804 -0.0664 0.0319 1453 HOH A O 2781 O O . HOH J . ? 0.1915 0.2189 0.1626 0.0108 -0.0332 0.0354 1454 HOH A O 2782 O O . HOH J . ? 0.3383 0.3576 0.2559 -0.0741 0.0251 -0.0297 1455 HOH A O 2783 O O . HOH J . ? 0.2428 0.4366 0.3852 0.1082 -0.1300 -0.1278 1456 HOH A O 2784 O O . HOH J . ? 0.1615 0.1750 0.1647 -0.0192 0.0181 -0.0062 1457 HOH A O 2785 O O . HOH J . ? 0.2643 0.3347 0.3361 -0.0931 -0.1366 0.0032 1458 HOH A O 2786 O O . HOH J . ? 0.1501 0.4139 0.1776 0.1188 -0.0594 -0.0602 1459 HOH A O 2787 O O . HOH J . ? 0.4253 0.2477 0.3999 -0.1034 -0.2462 0.0686 1460 HOH A O 2788 O O . HOH J . ? 0.2734 0.5401 0.1477 0.0290 -0.0388 -0.0749 1461 HOH A O 2789 O O . HOH J . ? 0.4667 0.1319 0.1718 0.0321 0.0258 -0.0279 1462 HOH A O 2790 O O . HOH J . ? 0.2804 0.2066 0.2014 -0.0373 -0.0545 0.0128 1463 HOH A O 2791 O O . HOH J . ? 0.1065 0.1361 0.1517 0.0089 -0.0093 0.0108 1464 HOH A O 2792 O O . HOH J . ? 0.1291 0.1449 0.1826 0.0227 0.0624 0.0558 1465 HOH A O 2793 O O . HOH J . ? 0.2706 0.1838 0.0875 0.0404 -0.0345 -0.0106 1466 HOH A O 2794 O O . HOH J . ? 0.3112 0.4808 0.3776 0.1018 0.0297 0.0125 1467 HOH A O 2795 O O . HOH J . ? 0.3947 0.4465 0.4337 0.0060 -0.0517 0.0768 1468 HOH A O 2796 O O . HOH J . ? 0.3706 0.2011 0.2573 0.0340 -0.0247 -0.0237 1469 HOH A O 2797 O O . HOH J . ? 0.2283 0.2572 0.2333 -0.0112 0.0269 0.0531 1470 HOH A O 2798 O O . HOH J . ? 0.2010 0.1472 0.1423 0.0445 -0.0329 -0.0364 1471 HOH A O 2799 O O . HOH J . ? 0.1459 0.3021 0.2435 0.0255 -0.0098 -0.0884 1472 HOH A O 2800 O O . HOH J . ? 0.3996 0.6367 0.2372 0.0684 0.0573 0.0469 1473 HOH A O 2801 O O . HOH J . ? 0.2519 0.4096 0.3462 -0.0766 -0.0097 -0.1399 1474 HOH A O 2802 O O . HOH J . ? 0.2502 0.2943 0.6683 0.0265 0.1363 -0.0179 1475 HOH A O 2803 O O . HOH J . ? 0.1841 0.2460 0.2602 0.0019 0.0253 -0.0085 1476 HOH A O 2804 O O . HOH J . ? 0.3922 0.6192 0.5317 0.0073 0.0315 0.0712 1477 HOH A O 2805 O O . HOH J . ? 0.2134 0.2911 0.2636 0.0064 -0.0026 0.1078 1478 HOH A O 2806 O O . HOH J . ? 0.2229 0.2213 0.2671 -0.0240 -0.0560 -0.0815 1479 HOH A O 2807 O O . HOH J . ? 0.2547 0.3820 0.1851 0.1443 0.0177 0.0303 1480 HOH A O 2808 O O . HOH J . ? 0.5952 0.3217 0.3805 -0.0303 -0.1302 0.0061 1481 HOH A O 2809 O O . HOH J . ? 0.4760 0.3531 0.3698 -0.0981 0.1864 -0.1190 1482 HOH A O 2810 O O . HOH J . ? 0.2267 0.2529 0.2280 -0.0087 -0.0899 0.0056 1483 HOH A O 2811 O O . HOH J . ? 0.3017 0.4829 0.3831 0.0712 0.0120 -0.1767 1484 HOH A O 2812 O O . HOH J . ? 0.1565 0.3242 0.5267 0.1434 -0.1810 -0.0087 1485 HOH A O # 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 TRP 1 21 21 TRP TRP A . n A 1 2 GLY 2 22 22 GLY GLY A . n A 1 3 ASN 3 23 23 ASN ASN A . n A 1 4 LEU 4 24 24 LEU LEU A . n A 1 5 GLY 5 25 25 GLY GLY A . n A 1 6 HIS 6 26 26 HIS HIS A . n A 1 7 GLU 7 27 27 GLU GLU A . n A 1 8 THR 8 28 28 THR THR A . n A 1 9 VAL 9 29 29 VAL VAL A . n A 1 10 ALA 10 30 30 ALA ALA A . n A 1 11 TYR 11 31 31 TYR TYR A . n A 1 12 ILE 12 32 32 ILE ILE A . n A 1 13 ALA 13 33 33 ALA ALA A . n A 1 14 GLN 14 34 34 GLN GLN A . n A 1 15 SER 15 35 35 SER SER A . n A 1 16 PHE 16 36 36 PHE PHE A . n A 1 17 VAL 17 37 37 VAL VAL A . n A 1 18 ALA 18 38 38 ALA ALA A . n A 1 19 SER 19 39 39 SER SER A . n A 1 20 SER 20 40 40 SER SER A . n A 1 21 THR 21 41 41 THR THR A . n A 1 22 GLU 22 42 42 GLU GLU A . n A 1 23 SER 23 43 43 SER SER A . n A 1 24 PHE 24 44 44 PHE PHE A . n A 1 25 CYS 25 45 45 CYS CYS A . n A 1 26 GLN 26 46 46 GLN GLN A . n A 1 27 ASN 27 47 47 ASN ASN A . n A 1 28 ILE 28 48 48 ILE ILE A . n A 1 29 LEU 29 49 49 LEU LEU A . n A 1 30 GLY 30 50 50 GLY GLY A . n A 1 31 ASP 31 51 51 ASP ASP A . n A 1 32 ASP 32 52 52 ASP ASP A . n A 1 33 SER 33 53 53 SER SER A . n A 1 34 THR 34 54 54 THR THR A . n A 1 35 SER 35 55 55 SER SER A . n A 1 36 TYR 36 56 56 TYR TYR A . n A 1 37 LEU 37 57 57 LEU LEU A . n A 1 38 ALA 38 58 58 ALA ALA A . n A 1 39 ASN 39 59 59 ASN ASN A . n A 1 40 VAL 40 60 60 VAL VAL A . n A 1 41 ALA 41 61 61 ALA ALA A . n A 1 42 THR 42 62 62 THR THR A . n A 1 43 TRP 43 63 63 TRP TRP A . n A 1 44 ALA 44 64 64 ALA ALA A . n A 1 45 ASP 45 65 65 ASP ASP A . n A 1 46 THR 46 66 66 THR THR A . n A 1 47 TYR 47 67 67 TYR TYR A . n A 1 48 LYS 48 68 68 LYS LYS A . n A 1 49 TYR 49 69 69 TYR TYR A . n A 1 50 THR 50 70 70 THR THR A . n A 1 51 ASP 51 71 71 ASP ASP A . n A 1 52 ALA 52 72 72 ALA ALA A . n A 1 53 GLY 53 73 73 GLY GLY A . n A 1 54 GLU 54 74 74 GLU GLU A . n A 1 55 PHE 55 75 75 PHE PHE A . n A 1 56 SER 56 76 76 SER SER A . n A 1 57 LYS 57 77 77 LYS LYS A . n A 1 58 PRO 58 78 78 PRO PRO A . n A 1 59 TYR 59 79 79 TYR TYR A . n A 1 60 HIS 60 80 80 HIS HIS A . n A 1 61 PHE 61 81 81 PHE PHE A . n A 1 62 ILE 62 82 82 ILE ILE A . n A 1 63 ASP 63 83 83 ASP ASP A . n A 1 64 ALA 64 84 84 ALA ALA A . n A 1 65 GLN 65 85 85 GLN GLN A . n A 1 66 ASP 66 86 86 ASP ASP A . n A 1 67 ASN 67 87 87 ASN ASN A . n A 1 68 PRO 68 88 88 PRO PRO A . n A 1 69 PRO 69 89 89 PRO PRO A . n A 1 70 GLN 70 90 90 GLN GLN A . n A 1 71 SER 71 91 91 SER SER A . n A 1 72 CYS 72 92 92 CYS CYS A . n A 1 73 GLY 73 93 93 GLY GLY A . n A 1 74 VAL 74 94 94 VAL VAL A . n A 1 75 ASP 75 95 95 ASP ASP A . n A 1 76 TYR 76 96 96 TYR TYR A . n A 1 77 ASP 77 97 97 ASP ASP A . n A 1 78 ARG 78 98 98 ARG ARG A . n A 1 79 ASP 79 99 99 ASP ASP A . n A 1 80 CYS 80 100 100 CYS CYS A . n A 1 81 GLY 81 101 101 GLY GLY A . n A 1 82 SER 82 102 102 SER SER A . n A 1 83 ALA 83 103 103 ALA ALA A . n A 1 84 GLY 84 104 104 GLY GLY A . n A 1 85 CYS 85 105 105 CYS CYS A . n A 1 86 SER 86 106 106 SER SER A . n A 1 87 ILE 87 107 107 ILE ILE A . n A 1 88 SER 88 108 108 SER SER A . n A 1 89 ALA 89 109 109 ALA ALA A . n A 1 90 ILE 90 110 110 ILE ILE A . n A 1 91 GLN 91 111 111 GLN GLN A . n A 1 92 ASN 92 112 112 ASN ASN A . n A 1 93 TYR 93 113 113 TYR TYR A . n A 1 94 THR 94 114 114 THR THR A . n A 1 95 ASN 95 115 115 ASN ASN A . n A 1 96 ILE 96 116 116 ILE ILE A . n A 1 97 LEU 97 117 117 LEU LEU A . n A 1 98 LEU 98 118 118 LEU LEU A . n A 1 99 GLU 99 119 119 GLU GLU A . n A 1 100 SER 100 120 120 SER SER A . n A 1 101 PRO 101 121 121 PRO PRO A . n A 1 102 ASN 102 122 122 ASN ASN A . n A 1 103 GLY 103 123 123 GLY GLY A . n A 1 104 SER 104 124 124 SER SER A . n A 1 105 GLU 105 125 125 GLU GLU A . n A 1 106 ALA 106 126 126 ALA ALA A . n A 1 107 LEU 107 127 127 LEU LEU A . n A 1 108 ASN 108 128 128 ASN ASN A . n A 1 109 ALA 109 129 129 ALA ALA A . n A 1 110 LEU 110 130 130 LEU LEU A . n A 1 111 LYS 111 131 131 LYS LYS A . n A 1 112 PHE 112 132 132 PHE PHE A . n A 1 113 VAL 113 133 133 VAL VAL A . n A 1 114 VAL 114 134 134 VAL VAL A . n A 1 115 HIS 115 135 135 HIS HIS A . n A 1 116 ILE 116 136 136 ILE ILE A . n A 1 117 ILE 117 137 137 ILE ILE A . n A 1 118 GLY 118 138 138 GLY GLY A . n A 1 119 ASP 119 139 139 ASP ASP A . n A 1 120 ILE 120 140 140 ILE ILE A . n A 1 121 HIS 121 141 141 HIS HIS A . n A 1 122 GLN 122 142 142 GLN GLN A . n A 1 123 PRO 123 143 143 PRO PRO A . n A 1 124 LEU 124 144 144 LEU LEU A . n A 1 125 HIS 125 145 145 HIS HIS A . n A 1 126 ASP 126 146 146 ASP ASP A . n A 1 127 GLU 127 147 147 GLU GLU A . n A 1 128 ASN 128 148 148 ASN ASN A . n A 1 129 LEU 129 149 149 LEU LEU A . n A 1 130 GLU 130 150 150 GLU GLU A . n A 1 131 ALA 131 151 151 ALA ALA A . n A 1 132 GLY 132 152 152 GLY GLY A . n A 1 133 GLY 133 153 153 GLY GLY A . n A 1 134 ASN 134 154 154 ASN ASN A . n A 1 135 GLY 135 155 155 GLY GLY A . n A 1 136 ILE 136 156 156 ILE ILE A . n A 1 137 ASP 137 157 157 ASP ASP A . n A 1 138 VAL 138 158 158 VAL VAL A . n A 1 139 THR 139 159 159 THR THR A . n A 1 140 TYR 140 160 160 TYR TYR A . n A 1 141 ASP 141 161 161 ASP ASP A . n A 1 142 GLY 142 162 162 GLY GLY A . n A 1 143 GLU 143 163 163 GLU GLU A . n A 1 144 THR 144 164 164 THR THR A . n A 1 145 THR 145 165 165 THR THR A . n A 1 146 ASN 146 166 166 ASN ASN A . n A 1 147 LEU 147 167 167 LEU LEU A . n A 1 148 HIS 148 168 168 HIS HIS A . n A 1 149 HIS 149 169 169 HIS HIS A . n A 1 150 ILE 150 170 170 ILE ILE A . n A 1 151 TRP 151 171 171 TRP TRP A . n A 1 152 ASP 152 172 172 ASP ASP A . n A 1 153 THR 153 173 173 THR THR A . n A 1 154 ASN 154 174 174 ASN ASN A . n A 1 155 MET 155 175 175 MET MET A . n A 1 156 PRO 156 176 176 PRO PRO A . n A 1 157 GLU 157 177 177 GLU GLU A . n A 1 158 GLU 158 178 178 GLU GLU A . n A 1 159 ALA 159 179 179 ALA ALA A . n A 1 160 ALA 160 180 180 ALA ALA A . n A 1 161 GLY 161 181 181 GLY GLY A . n A 1 162 GLY 162 182 182 GLY GLY A . n A 1 163 TYR 163 183 183 TYR TYR A . n A 1 164 SER 164 184 184 SER SER A . n A 1 165 LEU 165 185 185 LEU LEU A . n A 1 166 SER 166 186 186 SER SER A . n A 1 167 VAL 167 187 187 VAL VAL A . n A 1 168 ALA 168 188 188 ALA ALA A . n A 1 169 LYS 169 189 189 LYS LYS A . n A 1 170 THR 170 190 190 THR THR A . n A 1 171 TYR 171 191 191 TYR TYR A . n A 1 172 ALA 172 192 192 ALA ALA A . n A 1 173 ASP 173 193 193 ASP ASP A . n A 1 174 LEU 174 194 194 LEU LEU A . n A 1 175 LEU 175 195 195 LEU LEU A . n A 1 176 THR 176 196 196 THR THR A . n A 1 177 GLU 177 197 197 GLU GLU A . n A 1 178 ARG 178 198 198 ARG ARG A . n A 1 179 ILE 179 199 199 ILE ILE A . n A 1 180 LYS 180 200 200 LYS LYS A . n A 1 181 THR 181 201 201 THR THR A . n A 1 182 GLY 182 202 202 GLY GLY A . n A 1 183 THR 183 203 203 THR THR A . n A 1 184 TYR 184 204 204 TYR TYR A . n A 1 185 SER 185 205 205 SER SER A . n A 1 186 SER 186 206 206 SER SER A . n A 1 187 LYS 187 207 207 LYS LYS A . n A 1 188 LYS 188 208 208 LYS LYS A . n A 1 189 ASP 189 209 209 ASP ASP A . n A 1 190 SER 190 210 210 SER SER A . n A 1 191 TRP 191 211 211 TRP TRP A . n A 1 192 THR 192 212 212 THR THR A . n A 1 193 ASP 193 213 213 ASP ASP A . n A 1 194 GLY 194 214 214 GLY GLY A . n A 1 195 ILE 195 215 215 ILE ILE A . n A 1 196 ASP 196 216 216 ASP ASP A . n A 1 197 ILE 197 217 217 ILE ILE A . n A 1 198 LYS 198 218 218 LYS LYS A . n A 1 199 ASP 199 219 219 ASP ASP A . n A 1 200 PRO 200 220 220 PRO PRO A . n A 1 201 VAL 201 221 221 VAL VAL A . n A 1 202 SER 202 222 222 SER SER A . n A 1 203 THR 203 223 223 THR THR A . n A 1 204 SER 204 224 224 SER SER A . n A 1 205 MET 205 225 225 MET MET A . n A 1 206 ILE 206 226 226 ILE ILE A . n A 1 207 TRP 207 227 227 TRP TRP A . n A 1 208 ALA 208 228 228 ALA ALA A . n A 1 209 ALA 209 229 229 ALA ALA A . n A 1 210 ASP 210 230 230 ASP ASP A . n A 1 211 ALA 211 231 231 ALA ALA A . n A 1 212 ASN 212 232 232 ASN ASN A . n A 1 213 THR 213 233 233 THR THR A . n A 1 214 TYR 214 234 234 TYR TYR A . n A 1 215 VAL 215 235 235 VAL VAL A . n A 1 216 CYS 216 236 236 CYS CYS A . n A 1 217 SER 217 237 237 SER SER A . n A 1 218 THR 218 238 238 THR THR A . n A 1 219 VAL 219 239 239 VAL VAL A . n A 1 220 LEU 220 240 240 LEU LEU A . n A 1 221 ASP 221 241 241 ASP ASP A . n A 1 222 ASP 222 242 242 ASP ASP A . n A 1 223 GLY 223 243 243 GLY GLY A . n A 1 224 LEU 224 244 244 LEU LEU A . n A 1 225 ALA 225 245 245 ALA ALA A . n A 1 226 TYR 226 246 246 TYR TYR A . n A 1 227 ILE 227 247 247 ILE ILE A . n A 1 228 ASN 228 248 248 ASN ASN A . n A 1 229 SER 229 249 249 SER SER A . n A 1 230 THR 230 250 250 THR THR A . n A 1 231 ASP 231 251 251 ASP ASP A . n A 1 232 LEU 232 252 252 LEU LEU A . n A 1 233 SER 233 253 253 SER SER A . n A 1 234 GLY 234 254 254 GLY GLY A . n A 1 235 GLU 235 255 255 GLU GLU A . n A 1 236 TYR 236 256 256 TYR TYR A . n A 1 237 TYR 237 257 257 TYR TYR A . n A 1 238 ASP 238 258 258 ASP ASP A . n A 1 239 LYS 239 259 259 LYS LYS A . n A 1 240 SER 240 260 260 SER SER A . n A 1 241 GLN 241 261 261 GLN GLN A . n A 1 242 PRO 242 262 262 PRO PRO A . n A 1 243 VAL 243 263 263 VAL VAL A . n A 1 244 PHE 244 264 264 PHE PHE A . n A 1 245 GLU 245 265 265 GLU GLU A . n A 1 246 GLU 246 266 266 GLU GLU A . n A 1 247 LEU 247 267 267 LEU LEU A . n A 1 248 ILE 248 268 268 ILE ILE A . n A 1 249 ALA 249 269 269 ALA ALA A . n A 1 250 LYS 250 270 270 LYS LYS A . n A 1 251 ALA 251 271 271 ALA ALA A . n A 1 252 GLY 252 272 272 GLY GLY A . n A 1 253 TYR 253 273 273 TYR TYR A . n A 1 254 ARG 254 274 274 ARG ARG A . n A 1 255 LEU 255 275 275 LEU LEU A . n A 1 256 ALA 256 276 276 ALA ALA A . n A 1 257 ALA 257 277 277 ALA ALA A . n A 1 258 TRP 258 278 278 TRP TRP A . n A 1 259 LEU 259 279 279 LEU LEU A . n A 1 260 ASP 260 280 280 ASP ASP A . n A 1 261 LEU 261 281 281 LEU LEU A . n A 1 262 ILE 262 282 282 ILE ILE A . n A 1 263 ALA 263 283 283 ALA ALA A . n A 1 264 SER 264 284 284 SER SER A . n A 1 265 GLN 265 285 285 GLN GLN A . n A 1 266 PRO 266 286 286 PRO PRO A . n A 1 267 SER 267 287 287 SER SER 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 ZN 1 401 401 ZN ZN A . C 2 ZN 1 402 402 ZN ZN A . D 2 ZN 1 403 403 ZN ZN A . E 3 NAG 1 501 501 NAG NAG A . F 3 NAG 1 502 502 NAG NAG A . G 4 DCM 1 601 601 DCM DCM A . H 4 DCM 1 602 602 DCM DCM A . I 5 NA 1 701 701 NA NA A . J 6 HOH 1 1001 1008 HOH HOH A . J 6 HOH 2 1002 925 HOH HOH A . J 6 HOH 3 1003 839 HOH HOH A . J 6 HOH 4 1004 1221 HOH HOH A . J 6 HOH 5 1005 1219 HOH HOH A . J 6 HOH 6 1006 1247 HOH HOH A . J 6 HOH 7 1007 1001 HOH HOH A . J 6 HOH 8 1008 1265 HOH HOH A . J 6 HOH 9 1009 1223 HOH HOH A . J 6 HOH 10 1010 1246 HOH HOH A . J 6 HOH 11 1011 1210 HOH HOH A . J 6 HOH 12 1012 1192 HOH HOH A . J 6 HOH 13 1013 1204 HOH HOH A . J 6 HOH 14 1014 1187 HOH HOH A . J 6 HOH 15 1015 1069 HOH HOH A . J 6 HOH 16 1016 1062 HOH HOH A . J 6 HOH 17 1017 1107 HOH HOH A . J 6 HOH 18 1018 1227 HOH HOH A . J 6 HOH 19 1019 1180 HOH HOH A . J 6 HOH 20 1020 1112 HOH HOH A . J 6 HOH 21 1021 1278 HOH HOH A . J 6 HOH 22 1022 1222 HOH HOH A . J 6 HOH 23 1023 1249 HOH HOH A . J 6 HOH 24 1024 901 HOH HOH A . J 6 HOH 25 1025 1194 HOH HOH A . J 6 HOH 26 1026 1175 HOH HOH A . J 6 HOH 27 1027 1237 HOH HOH A . J 6 HOH 28 1028 1190 HOH HOH A . J 6 HOH 29 1029 1128 HOH HOH A . J 6 HOH 30 1030 890 HOH HOH A . J 6 HOH 31 1031 1193 HOH HOH A . J 6 HOH 32 1032 1088 HOH HOH A . J 6 HOH 33 1033 945 HOH HOH A . J 6 HOH 34 1034 1136 HOH HOH A . J 6 HOH 35 1035 1116 HOH HOH A . J 6 HOH 36 1036 1164 HOH HOH A . J 6 HOH 37 1037 867 HOH HOH A . J 6 HOH 38 1038 970 HOH HOH A . J 6 HOH 39 1039 949 HOH HOH A . J 6 HOH 40 1040 852 HOH HOH A . J 6 HOH 41 1041 935 HOH HOH A . J 6 HOH 42 1042 1253 HOH HOH A . J 6 HOH 43 1043 1047 HOH HOH A . J 6 HOH 44 1044 919 HOH HOH A . J 6 HOH 45 1045 947 HOH HOH A . J 6 HOH 46 1046 1235 HOH HOH A . J 6 HOH 47 1047 1266 HOH HOH A . J 6 HOH 48 1048 967 HOH HOH A . J 6 HOH 49 1049 944 HOH HOH A . J 6 HOH 50 1050 1117 HOH HOH A . J 6 HOH 51 1051 1282 HOH HOH A . J 6 HOH 52 1052 942 HOH HOH A . J 6 HOH 53 1053 1115 HOH HOH A . J 6 HOH 54 1054 924 HOH HOH A . J 6 HOH 55 1055 1078 HOH HOH A . J 6 HOH 56 1056 895 HOH HOH A . J 6 HOH 57 1057 1114 HOH HOH A . J 6 HOH 58 1058 1169 HOH HOH A . J 6 HOH 59 1059 972 HOH HOH A . J 6 HOH 60 1060 844 HOH HOH A . J 6 HOH 61 1061 969 HOH HOH A . J 6 HOH 62 1062 1158 HOH HOH A . J 6 HOH 63 1063 960 HOH HOH A . J 6 HOH 64 1064 1135 HOH HOH A . J 6 HOH 65 1065 814 HOH HOH A . J 6 HOH 66 1066 1024 HOH HOH A . J 6 HOH 67 1067 975 HOH HOH A . J 6 HOH 68 1068 1053 HOH HOH A . J 6 HOH 69 1069 1212 HOH HOH A . J 6 HOH 70 1070 989 HOH HOH A . J 6 HOH 71 1071 1100 HOH HOH A . J 6 HOH 72 1072 833 HOH HOH A . J 6 HOH 73 1073 894 HOH HOH A . J 6 HOH 74 1074 868 HOH HOH A . J 6 HOH 75 1075 1244 HOH HOH A . J 6 HOH 76 1076 1021 HOH HOH A . J 6 HOH 77 1077 885 HOH HOH A . J 6 HOH 78 1078 1173 HOH HOH A . J 6 HOH 79 1079 909 HOH HOH A . J 6 HOH 80 1080 1211 HOH HOH A . J 6 HOH 81 1081 1130 HOH HOH A . J 6 HOH 82 1082 1156 HOH HOH A . J 6 HOH 83 1083 905 HOH HOH A . J 6 HOH 84 1084 1215 HOH HOH A . J 6 HOH 85 1085 1206 HOH HOH A . J 6 HOH 86 1086 807 HOH HOH A . J 6 HOH 87 1087 914 HOH HOH A . J 6 HOH 88 1088 1036 HOH HOH A . J 6 HOH 89 1089 991 HOH HOH A . J 6 HOH 90 1090 1027 HOH HOH A . J 6 HOH 91 1091 996 HOH HOH A . J 6 HOH 92 1092 842 HOH HOH A . J 6 HOH 93 1093 910 HOH HOH A . J 6 HOH 94 1094 809 HOH HOH A . J 6 HOH 95 1095 971 HOH HOH A . J 6 HOH 96 1096 958 HOH HOH A . J 6 HOH 97 1097 820 HOH HOH A . J 6 HOH 98 1098 819 HOH HOH A . J 6 HOH 99 1099 952 HOH HOH A . J 6 HOH 100 1100 837 HOH HOH A . J 6 HOH 101 1101 1029 HOH HOH A . J 6 HOH 102 1102 1218 HOH HOH A . J 6 HOH 103 1103 1208 HOH HOH A . J 6 HOH 104 1104 922 HOH HOH A . J 6 HOH 105 1105 1052 HOH HOH A . J 6 HOH 106 1106 1101 HOH HOH A . J 6 HOH 107 1107 846 HOH HOH A . J 6 HOH 108 1108 1228 HOH HOH A . J 6 HOH 109 1109 860 HOH HOH A . J 6 HOH 110 1110 1014 HOH HOH A . J 6 HOH 111 1111 923 HOH HOH A . J 6 HOH 112 1112 1071 HOH HOH A . J 6 HOH 113 1113 955 HOH HOH A . J 6 HOH 114 1114 936 HOH HOH A . J 6 HOH 115 1115 847 HOH HOH A . J 6 HOH 116 1116 934 HOH HOH A . J 6 HOH 117 1117 862 HOH HOH A . J 6 HOH 118 1118 957 HOH HOH A . J 6 HOH 119 1119 1248 HOH HOH A . J 6 HOH 120 1120 1086 HOH HOH A . J 6 HOH 121 1121 1165 HOH HOH A . J 6 HOH 122 1122 865 HOH HOH A . J 6 HOH 123 1123 948 HOH HOH A . J 6 HOH 124 1124 1168 HOH HOH A . J 6 HOH 125 1125 1288 HOH HOH A . J 6 HOH 126 1126 1025 HOH HOH A . J 6 HOH 127 1127 1286 HOH HOH A . J 6 HOH 128 1128 1238 HOH HOH A . J 6 HOH 129 1129 893 HOH HOH A . J 6 HOH 130 1130 887 HOH HOH A . J 6 HOH 131 1131 1138 HOH HOH A . J 6 HOH 132 1132 1163 HOH HOH A . J 6 HOH 133 1133 1058 HOH HOH A . J 6 HOH 134 1134 1076 HOH HOH A . J 6 HOH 135 1135 911 HOH HOH A . J 6 HOH 136 1136 812 HOH HOH A . J 6 HOH 137 1137 845 HOH HOH A . J 6 HOH 138 1138 1230 HOH HOH A . J 6 HOH 139 1139 848 HOH HOH A . J 6 HOH 140 1140 1073 HOH HOH A . J 6 HOH 141 1141 1075 HOH HOH A . J 6 HOH 142 1142 871 HOH HOH A . J 6 HOH 143 1143 892 HOH HOH A . J 6 HOH 144 1144 927 HOH HOH A . J 6 HOH 145 1145 1279 HOH HOH A . J 6 HOH 146 1146 899 HOH HOH A . J 6 HOH 147 1147 840 HOH HOH A . J 6 HOH 148 1148 891 HOH HOH A . J 6 HOH 149 1149 841 HOH HOH A . J 6 HOH 150 1150 1064 HOH HOH A . J 6 HOH 151 1151 1174 HOH HOH A . J 6 HOH 152 1152 831 HOH HOH A . J 6 HOH 153 1153 829 HOH HOH A . J 6 HOH 154 1154 904 HOH HOH A . J 6 HOH 155 1155 875 HOH HOH A . J 6 HOH 156 1156 937 HOH HOH A . J 6 HOH 157 1157 1263 HOH HOH A . J 6 HOH 158 1158 821 HOH HOH A . J 6 HOH 159 1159 1022 HOH HOH A . J 6 HOH 160 1160 951 HOH HOH A . J 6 HOH 161 805 805 HOH HOH A . J 6 HOH 162 1162 813 HOH HOH A . J 6 HOH 163 1163 824 HOH HOH A . J 6 HOH 164 1164 912 HOH HOH A . J 6 HOH 165 1165 825 HOH HOH A . J 6 HOH 166 1166 1185 HOH HOH A . J 6 HOH 167 1167 827 HOH HOH A . J 6 HOH 168 1168 873 HOH HOH A . J 6 HOH 169 1169 1275 HOH HOH A . J 6 HOH 170 1170 1033 HOH HOH A . J 6 HOH 171 1171 903 HOH HOH A . J 6 HOH 172 1172 1043 HOH HOH A . J 6 HOH 173 1173 808 HOH HOH A . J 6 HOH 174 1174 1189 HOH HOH A . J 6 HOH 175 1175 1095 HOH HOH A . J 6 HOH 176 1176 1276 HOH HOH A . J 6 HOH 177 1177 838 HOH HOH A . J 6 HOH 178 1178 979 HOH HOH A . J 6 HOH 179 1179 1059 HOH HOH A . J 6 HOH 180 1180 908 HOH HOH A . J 6 HOH 181 1181 1007 HOH HOH A . J 6 HOH 182 1182 843 HOH HOH A . J 6 HOH 183 1183 1096 HOH HOH A . J 6 HOH 184 1184 906 HOH HOH A . J 6 HOH 185 1185 859 HOH HOH A . J 6 HOH 186 1186 811 HOH HOH A . J 6 HOH 187 1187 966 HOH HOH A . J 6 HOH 188 1188 984 HOH HOH A . J 6 HOH 189 1189 1042 HOH HOH A . J 6 HOH 190 1190 1242 HOH HOH A . J 6 HOH 191 1191 956 HOH HOH A . J 6 HOH 192 1192 1271 HOH HOH A . J 6 HOH 193 1193 832 HOH HOH A . J 6 HOH 194 1194 853 HOH HOH A . J 6 HOH 195 1195 963 HOH HOH A . J 6 HOH 196 1196 1284 HOH HOH A . J 6 HOH 197 1197 1017 HOH HOH A . J 6 HOH 198 1198 1240 HOH HOH A . J 6 HOH 199 1199 1018 HOH HOH A . J 6 HOH 200 1200 997 HOH HOH A . J 6 HOH 201 1201 1044 HOH HOH A . J 6 HOH 202 1202 1028 HOH HOH A . J 6 HOH 203 1203 818 HOH HOH A . J 6 HOH 204 1204 1184 HOH HOH A . J 6 HOH 205 1205 920 HOH HOH A . J 6 HOH 206 1206 1083 HOH HOH A . J 6 HOH 207 1207 1207 HOH HOH A . J 6 HOH 208 1208 1010 HOH HOH A . J 6 HOH 209 1209 954 HOH HOH A . J 6 HOH 210 1210 879 HOH HOH A . J 6 HOH 211 1211 815 HOH HOH A . J 6 HOH 212 1212 921 HOH HOH A . J 6 HOH 213 1213 1099 HOH HOH A . J 6 HOH 214 1214 1066 HOH HOH A . J 6 HOH 215 1215 822 HOH HOH A . J 6 HOH 216 1216 993 HOH HOH A . J 6 HOH 217 1217 1002 HOH HOH A . J 6 HOH 218 1218 1030 HOH HOH A . J 6 HOH 219 1219 817 HOH HOH A . J 6 HOH 220 1220 1181 HOH HOH A . J 6 HOH 221 1221 1091 HOH HOH A . J 6 HOH 222 1222 806 HOH HOH A . J 6 HOH 223 1223 1252 HOH HOH A . J 6 HOH 224 1224 1092 HOH HOH A . J 6 HOH 225 1225 816 HOH HOH A . J 6 HOH 226 1226 886 HOH HOH A . J 6 HOH 227 1227 855 HOH HOH A . J 6 HOH 228 1228 902 HOH HOH A . J 6 HOH 229 1229 878 HOH HOH A . J 6 HOH 230 1230 1019 HOH HOH A . J 6 HOH 231 1231 1094 HOH HOH A . J 6 HOH 232 1232 998 HOH HOH A . J 6 HOH 233 1233 1039 HOH HOH A . J 6 HOH 234 1234 1199 HOH HOH A . J 6 HOH 235 1235 994 HOH HOH A . J 6 HOH 236 1236 1269 HOH HOH A . J 6 HOH 237 1237 938 HOH HOH A . J 6 HOH 238 1238 810 HOH HOH A . J 6 HOH 239 1239 850 HOH HOH A . J 6 HOH 240 1240 1251 HOH HOH A . J 6 HOH 241 1241 1166 HOH HOH A . J 6 HOH 242 1242 856 HOH HOH A . J 6 HOH 243 1243 834 HOH HOH A . J 6 HOH 244 1244 1188 HOH HOH A . J 6 HOH 245 1245 1118 HOH HOH A . J 6 HOH 246 1246 883 HOH HOH A . J 6 HOH 247 1247 1093 HOH HOH A . J 6 HOH 248 1248 1176 HOH HOH A . J 6 HOH 249 1249 977 HOH HOH A . J 6 HOH 250 1250 1195 HOH HOH A . J 6 HOH 251 1251 898 HOH HOH A . J 6 HOH 252 1252 1031 HOH HOH A . J 6 HOH 253 1253 1020 HOH HOH A . J 6 HOH 254 1254 836 HOH HOH A . J 6 HOH 255 1255 946 HOH HOH A . J 6 HOH 256 1256 823 HOH HOH A . J 6 HOH 257 1257 849 HOH HOH A . J 6 HOH 258 1258 1023 HOH HOH A . J 6 HOH 259 1259 981 HOH HOH A . J 6 HOH 260 1260 889 HOH HOH A . J 6 HOH 261 1261 940 HOH HOH A . J 6 HOH 262 1262 1015 HOH HOH A . J 6 HOH 263 1263 851 HOH HOH A . J 6 HOH 264 1264 866 HOH HOH A . J 6 HOH 265 1265 1159 HOH HOH A . J 6 HOH 266 1266 854 HOH HOH A . J 6 HOH 267 1267 1016 HOH HOH A . J 6 HOH 268 1268 863 HOH HOH A . J 6 HOH 269 1269 1120 HOH HOH A . J 6 HOH 270 1270 1032 HOH HOH A . J 6 HOH 271 1271 1274 HOH HOH A . J 6 HOH 272 1272 1074 HOH HOH A . J 6 HOH 273 1273 965 HOH HOH A . J 6 HOH 274 1274 1177 HOH HOH A . J 6 HOH 275 1275 864 HOH HOH A . J 6 HOH 276 1276 826 HOH HOH A . J 6 HOH 277 1277 1233 HOH HOH A . J 6 HOH 278 1278 1201 HOH HOH A . J 6 HOH 279 1279 1139 HOH HOH A . J 6 HOH 280 1280 1220 HOH HOH A . J 6 HOH 281 1281 992 HOH HOH A . J 6 HOH 282 1282 962 HOH HOH A . J 6 HOH 283 1283 1045 HOH HOH A . J 6 HOH 284 1284 877 HOH HOH A . J 6 HOH 285 1285 1280 HOH HOH A . J 6 HOH 286 1286 1109 HOH HOH A . J 6 HOH 287 1287 888 HOH HOH A . J 6 HOH 288 1288 881 HOH HOH A . J 6 HOH 289 1289 1051 HOH HOH A . J 6 HOH 290 1290 1084 HOH HOH A . J 6 HOH 291 1291 1113 HOH HOH A . J 6 HOH 292 1292 1040 HOH HOH A . J 6 HOH 293 1293 1077 HOH HOH A . J 6 HOH 294 1294 874 HOH HOH A . J 6 HOH 295 1295 876 HOH HOH A . J 6 HOH 296 1296 1127 HOH HOH A . J 6 HOH 297 1297 1146 HOH HOH A . J 6 HOH 298 1298 1050 HOH HOH A . J 6 HOH 299 1299 939 HOH HOH A . J 6 HOH 300 1300 900 HOH HOH A . J 6 HOH 301 1301 1057 HOH HOH A . J 6 HOH 302 1302 1245 HOH HOH A . J 6 HOH 303 1303 928 HOH HOH A . J 6 HOH 304 1304 1143 HOH HOH A . J 6 HOH 305 1305 1068 HOH HOH A . J 6 HOH 306 1306 861 HOH HOH A . J 6 HOH 307 1307 1013 HOH HOH A . J 6 HOH 308 1308 1196 HOH HOH A . J 6 HOH 309 1309 987 HOH HOH A . J 6 HOH 310 1310 968 HOH HOH A . J 6 HOH 311 1311 830 HOH HOH A . J 6 HOH 312 1312 1179 HOH HOH A . J 6 HOH 313 1313 1229 HOH HOH A . J 6 HOH 314 1314 913 HOH HOH A . J 6 HOH 315 1315 907 HOH HOH A . J 6 HOH 316 1316 943 HOH HOH A . J 6 HOH 317 1317 986 HOH HOH A . J 6 HOH 318 1318 983 HOH HOH A . J 6 HOH 319 1319 1041 HOH HOH A . J 6 HOH 320 1320 985 HOH HOH A . J 6 HOH 321 1321 1273 HOH HOH A . J 6 HOH 322 1322 1167 HOH HOH A . J 6 HOH 323 1323 1124 HOH HOH A . J 6 HOH 324 1324 916 HOH HOH A . J 6 HOH 325 1325 1268 HOH HOH A . J 6 HOH 326 1326 1162 HOH HOH A . J 6 HOH 327 1327 1264 HOH HOH A . J 6 HOH 328 1328 1081 HOH HOH A . J 6 HOH 329 1329 1098 HOH HOH A . J 6 HOH 330 1330 1125 HOH HOH A . J 6 HOH 331 1331 1155 HOH HOH A . J 6 HOH 332 1332 1257 HOH HOH A . J 6 HOH 333 1333 1085 HOH HOH A . J 6 HOH 334 1334 1289 HOH HOH A . J 6 HOH 335 1335 1254 HOH HOH A . J 6 HOH 336 1336 1243 HOH HOH A . J 6 HOH 337 1337 1072 HOH HOH A . J 6 HOH 338 1338 1011 HOH HOH A . J 6 HOH 339 1339 1239 HOH HOH A . J 6 HOH 340 1340 828 HOH HOH A . J 6 HOH 341 1341 1126 HOH HOH A . J 6 HOH 342 1342 915 HOH HOH A . J 6 HOH 343 1343 1224 HOH HOH A . J 6 HOH 344 1344 1241 HOH HOH A . J 6 HOH 345 1345 932 HOH HOH A . J 6 HOH 346 1346 1234 HOH HOH A . J 6 HOH 347 1347 941 HOH HOH A . J 6 HOH 348 1348 1133 HOH HOH A . J 6 HOH 349 1349 982 HOH HOH A . J 6 HOH 350 1350 1259 HOH HOH A . J 6 HOH 351 1351 1105 HOH HOH A . J 6 HOH 352 1352 1110 HOH HOH A . J 6 HOH 353 1353 1005 HOH HOH A . J 6 HOH 354 1354 930 HOH HOH A . J 6 HOH 355 1355 999 HOH HOH A . J 6 HOH 356 1356 1197 HOH HOH A . J 6 HOH 357 1357 961 HOH HOH A . J 6 HOH 358 1358 1003 HOH HOH A . J 6 HOH 359 1359 1202 HOH HOH A . J 6 HOH 360 1360 917 HOH HOH A . J 6 HOH 361 1361 1067 HOH HOH A . J 6 HOH 362 1362 980 HOH HOH A . J 6 HOH 363 1363 1054 HOH HOH A . J 6 HOH 364 1364 1063 HOH HOH A . J 6 HOH 365 1365 1287 HOH HOH A . J 6 HOH 366 1366 1140 HOH HOH A . J 6 HOH 367 1367 1108 HOH HOH A . J 6 HOH 368 1368 896 HOH HOH A . J 6 HOH 369 1369 1006 HOH HOH A . J 6 HOH 370 1370 1056 HOH HOH A . J 6 HOH 371 1371 1070 HOH HOH A . J 6 HOH 372 1372 1236 HOH HOH A . J 6 HOH 373 1373 1080 HOH HOH A . J 6 HOH 374 1374 858 HOH HOH A . J 6 HOH 375 1375 1226 HOH HOH A . J 6 HOH 376 1376 869 HOH HOH A . J 6 HOH 377 1377 1123 HOH HOH A . J 6 HOH 378 1378 1258 HOH HOH A . J 6 HOH 379 1379 1061 HOH HOH A . J 6 HOH 380 1380 1048 HOH HOH A . J 6 HOH 381 1381 1060 HOH HOH A . J 6 HOH 382 1382 1290 HOH HOH A . J 6 HOH 383 1383 1111 HOH HOH A . J 6 HOH 384 1384 1157 HOH HOH A . J 6 HOH 385 1385 1147 HOH HOH A . J 6 HOH 386 1386 933 HOH HOH A . J 6 HOH 387 1387 880 HOH HOH A . J 6 HOH 388 1388 973 HOH HOH A . J 6 HOH 389 1389 1103 HOH HOH A . J 6 HOH 390 1390 931 HOH HOH A . J 6 HOH 391 1391 897 HOH HOH A . J 6 HOH 392 1392 964 HOH HOH A . J 6 HOH 393 1393 1250 HOH HOH A . J 6 HOH 394 1394 1153 HOH HOH A . J 6 HOH 395 1395 857 HOH HOH A . J 6 HOH 396 1396 976 HOH HOH A . J 6 HOH 397 1397 1267 HOH HOH A . J 6 HOH 398 1398 1132 HOH HOH A . J 6 HOH 399 1399 1106 HOH HOH A . J 6 HOH 400 1400 929 HOH HOH A . J 6 HOH 401 1401 1129 HOH HOH A . J 6 HOH 402 1402 1000 HOH HOH A . J 6 HOH 403 1403 872 HOH HOH A . J 6 HOH 404 1404 1154 HOH HOH A . J 6 HOH 405 1405 1026 HOH HOH A . J 6 HOH 406 1406 1009 HOH HOH A . J 6 HOH 407 1407 1119 HOH HOH A . J 6 HOH 408 1408 1142 HOH HOH A . J 6 HOH 409 1409 1145 HOH HOH A . J 6 HOH 410 1410 1004 HOH HOH A . J 6 HOH 411 1411 1049 HOH HOH A . J 6 HOH 412 1412 1104 HOH HOH A . J 6 HOH 413 1413 959 HOH HOH A . J 6 HOH 414 1414 974 HOH HOH A . J 6 HOH 415 1415 1203 HOH HOH A . J 6 HOH 416 1416 1171 HOH HOH A . J 6 HOH 417 1417 1079 HOH HOH A . J 6 HOH 418 1418 1182 HOH HOH A . J 6 HOH 419 1419 1082 HOH HOH A . J 6 HOH 420 1420 1144 HOH HOH A . J 6 HOH 421 1421 1213 HOH HOH A . J 6 HOH 422 1422 870 HOH HOH A . J 6 HOH 423 1423 1046 HOH HOH A . J 6 HOH 424 1424 990 HOH HOH A . J 6 HOH 425 1425 835 HOH HOH A . J 6 HOH 426 1426 1272 HOH HOH A . J 6 HOH 427 1427 978 HOH HOH A . J 6 HOH 428 1428 1121 HOH HOH A . J 6 HOH 429 1429 1262 HOH HOH A . J 6 HOH 430 1430 1152 HOH HOH A . J 6 HOH 431 1431 1102 HOH HOH A . J 6 HOH 432 1432 1200 HOH HOH A . J 6 HOH 433 1433 1270 HOH HOH A . J 6 HOH 434 1434 1089 HOH HOH A . J 6 HOH 435 1435 1141 HOH HOH A . J 6 HOH 436 1436 1161 HOH HOH A . J 6 HOH 437 1437 1170 HOH HOH A . J 6 HOH 438 1438 1217 HOH HOH A . J 6 HOH 439 1439 1037 HOH HOH A . J 6 HOH 440 1440 1134 HOH HOH A . J 6 HOH 441 1441 1097 HOH HOH A . J 6 HOH 442 1442 1216 HOH HOH A . J 6 HOH 443 1443 1131 HOH HOH A . J 6 HOH 444 1444 1148 HOH HOH A . J 6 HOH 445 1445 1186 HOH HOH A . J 6 HOH 446 1446 1172 HOH HOH A . J 6 HOH 447 1447 1205 HOH HOH A . J 6 HOH 448 1448 926 HOH HOH A . J 6 HOH 449 1449 995 HOH HOH A . J 6 HOH 450 1450 1065 HOH HOH A . J 6 HOH 451 1451 1285 HOH HOH A . J 6 HOH 452 1452 1151 HOH HOH A . J 6 HOH 453 1453 1191 HOH HOH A . J 6 HOH 454 1454 884 HOH HOH A . J 6 HOH 455 1455 1090 HOH HOH A . J 6 HOH 456 1456 1209 HOH HOH A . J 6 HOH 457 1457 918 HOH HOH A . J 6 HOH 458 1458 1012 HOH HOH A . J 6 HOH 459 1459 1261 HOH HOH A . J 6 HOH 460 1460 1160 HOH HOH A . J 6 HOH 461 1461 1035 HOH HOH A . J 6 HOH 462 1462 988 HOH HOH A . J 6 HOH 463 1463 950 HOH HOH A . J 6 HOH 464 1464 882 HOH HOH A . J 6 HOH 465 1465 1183 HOH HOH A . J 6 HOH 466 1466 1034 HOH HOH A . J 6 HOH 467 1467 1214 HOH HOH A . J 6 HOH 468 1468 1281 HOH HOH A . J 6 HOH 469 1469 1231 HOH HOH A . J 6 HOH 470 1470 1087 HOH HOH A . J 6 HOH 471 1471 953 HOH HOH A . J 6 HOH 472 1472 1255 HOH HOH A . J 6 HOH 473 1473 1256 HOH HOH A . J 6 HOH 474 1474 1137 HOH HOH A . J 6 HOH 475 1475 1232 HOH HOH A . J 6 HOH 476 1476 1122 HOH HOH A . J 6 HOH 477 1477 1260 HOH HOH A . J 6 HOH 478 1478 1149 HOH HOH A . J 6 HOH 479 1479 1150 HOH HOH A . J 6 HOH 480 1480 1178 HOH HOH A . J 6 HOH 481 1481 1225 HOH HOH A . J 6 HOH 482 1482 1055 HOH HOH A . J 6 HOH 483 1483 1198 HOH HOH A . J 6 HOH 484 1484 1283 HOH HOH A . J 6 HOH 485 1485 1277 HOH HOH A . # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.method_details PISA _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G,H,I,J # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 2120 ? 1 MORE -124 ? 1 'SSA (A^2)' 10880 ? # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # loop_ _pdbx_struct_conn_angle.id _pdbx_struct_conn_angle.ptnr1_label_atom_id _pdbx_struct_conn_angle.ptnr1_label_alt_id _pdbx_struct_conn_angle.ptnr1_label_asym_id _pdbx_struct_conn_angle.ptnr1_label_comp_id _pdbx_struct_conn_angle.ptnr1_label_seq_id _pdbx_struct_conn_angle.ptnr1_auth_atom_id _pdbx_struct_conn_angle.ptnr1_auth_asym_id _pdbx_struct_conn_angle.ptnr1_auth_comp_id _pdbx_struct_conn_angle.ptnr1_auth_seq_id _pdbx_struct_conn_angle.ptnr1_PDB_ins_code _pdbx_struct_conn_angle.ptnr1_symmetry _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr2_label_alt_id _pdbx_struct_conn_angle.ptnr2_label_asym_id _pdbx_struct_conn_angle.ptnr2_label_comp_id _pdbx_struct_conn_angle.ptnr2_label_seq_id _pdbx_struct_conn_angle.ptnr2_auth_atom_id _pdbx_struct_conn_angle.ptnr2_auth_asym_id _pdbx_struct_conn_angle.ptnr2_auth_comp_id _pdbx_struct_conn_angle.ptnr2_auth_seq_id _pdbx_struct_conn_angle.ptnr2_PDB_ins_code _pdbx_struct_conn_angle.ptnr2_symmetry _pdbx_struct_conn_angle.ptnr3_label_atom_id _pdbx_struct_conn_angle.ptnr3_label_alt_id _pdbx_struct_conn_angle.ptnr3_label_asym_id _pdbx_struct_conn_angle.ptnr3_label_comp_id _pdbx_struct_conn_angle.ptnr3_label_seq_id _pdbx_struct_conn_angle.ptnr3_auth_atom_id _pdbx_struct_conn_angle.ptnr3_auth_asym_id _pdbx_struct_conn_angle.ptnr3_auth_comp_id _pdbx_struct_conn_angle.ptnr3_auth_seq_id _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_symmetry _pdbx_struct_conn_angle.value _pdbx_struct_conn_angle.value_esd 1 N ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 O ? A TRP 1 ? A TRP 21 ? 1_555 77.3 ? 2 N ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 NE2 ? A HIS 6 ? A HIS 26 ? 1_555 110.9 ? 3 O ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 NE2 ? A HIS 6 ? A HIS 26 ? 1_555 88.7 ? 4 N ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 OD1 ? A ASP 119 ? A ASP 139 ? 1_555 90.9 ? 5 O ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 OD1 ? A ASP 119 ? A ASP 139 ? 1_555 166.9 ? 6 NE2 ? A HIS 6 ? A HIS 26 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 OD1 ? A ASP 119 ? A ASP 139 ? 1_555 90.1 ? 7 N ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 O1P ? H DCM . ? A DCM 602 ? 1_555 102.5 ? 8 O ? A TRP 1 ? A TRP 21 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 O1P ? H DCM . ? A DCM 602 ? 1_555 83.1 ? 9 NE2 ? A HIS 6 ? A HIS 26 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 O1P ? H DCM . ? A DCM 602 ? 1_555 142.9 ? 10 OD1 ? A ASP 119 ? A ASP 139 ? 1_555 ZN ? B ZN . ? A ZN 401 ? 1_555 O1P ? H DCM . ? A DCM 602 ? 1_555 105.4 ? 11 OD1 ? A ASP 45 ? A ASP 65 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 ND1 ? A HIS 60 ? A HIS 80 ? 1_555 85.7 ? 12 OD1 ? A ASP 45 ? A ASP 65 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 NE2 ? A HIS 115 ? A HIS 135 ? 1_555 86.9 ? 13 ND1 ? A HIS 60 ? A HIS 80 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 NE2 ? A HIS 115 ? A HIS 135 ? 1_555 99.5 ? 14 OD1 ? A ASP 45 ? A ASP 65 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 OD2 ? A ASP 119 ? A ASP 139 ? 1_555 176.6 ? 15 ND1 ? A HIS 60 ? A HIS 80 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 OD2 ? A ASP 119 ? A ASP 139 ? 1_555 96.0 ? 16 NE2 ? A HIS 115 ? A HIS 135 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 OD2 ? A ASP 119 ? A ASP 139 ? 1_555 89.9 ? 17 OD1 ? A ASP 45 ? A ASP 65 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 O2P ? H DCM . ? A DCM 602 ? 1_555 87.8 ? 18 ND1 ? A HIS 60 ? A HIS 80 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 O2P ? H DCM . ? A DCM 602 ? 1_555 103.8 ? 19 NE2 ? A HIS 115 ? A HIS 135 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 O2P ? H DCM . ? A DCM 602 ? 1_555 155.6 ? 20 OD2 ? A ASP 119 ? A ASP 139 ? 1_555 ZN ? C ZN . ? A ZN 402 ? 1_555 O2P ? H DCM . ? A DCM 602 ? 1_555 94.7 ? 21 NE2 ? A HIS 125 ? A HIS 145 ? 1_555 ZN ? D ZN . ? A ZN 403 ? 1_555 NE2 ? A HIS 148 ? A HIS 168 ? 1_555 98.8 ? 22 NE2 ? A HIS 125 ? A HIS 145 ? 1_555 ZN ? D ZN . ? A ZN 403 ? 1_555 OD2 ? A ASP 152 ? A ASP 172 ? 1_555 143.1 ? 23 NE2 ? A HIS 148 ? A HIS 168 ? 1_555 ZN ? D ZN . ? A ZN 403 ? 1_555 OD2 ? A ASP 152 ? A ASP 172 ? 1_555 96.1 ? 24 NE2 ? A HIS 125 ? A HIS 145 ? 1_555 ZN ? D ZN . ? A ZN 403 ? 1_555 O3P ? H DCM . ? A DCM 602 ? 1_555 98.3 ? 25 NE2 ? A HIS 148 ? A HIS 168 ? 1_555 ZN ? D ZN . ? A ZN 403 ? 1_555 O3P ? H DCM . ? A DCM 602 ? 1_555 117.5 ? 26 OD2 ? A ASP 152 ? A ASP 172 ? 1_555 ZN ? D ZN . ? A ZN 403 ? 1_555 O3P ? H DCM . ? A DCM 602 ? 1_555 104.4 ? 27 O ? A SER 186 ? A SER 206 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 OD1 A A ASP 189 ? A ASP 209 ? 1_555 81.6 ? 28 O ? A SER 186 ? A SER 206 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1393 ? 1_555 177.5 ? 29 OD1 A A ASP 189 ? A ASP 209 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1393 ? 1_555 98.2 ? 30 O ? A SER 186 ? A SER 206 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1079 ? 1_555 91.7 ? 31 OD1 A A ASP 189 ? A ASP 209 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1079 ? 1_555 94.5 ? 32 O ? J HOH . ? A HOH 1393 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1079 ? 1_555 85.8 ? 33 O ? A SER 186 ? A SER 206 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1340 ? 1_555 86.3 ? 34 OD1 A A ASP 189 ? A ASP 209 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1340 ? 1_555 160.3 ? 35 O ? J HOH . ? A HOH 1393 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1340 ? 1_555 94.5 ? 36 O ? J HOH . ? A HOH 1079 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 O ? J HOH . ? A HOH 1340 ? 1_555 101.3 ? 37 O ? A SER 186 ? A SER 206 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 OD1 ? A ASP 222 ? A ASP 242 ? 1_555 71.3 ? 38 OD1 A A ASP 189 ? A ASP 209 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 OD1 ? A ASP 222 ? A ASP 242 ? 1_555 108.3 ? 39 O ? J HOH . ? A HOH 1393 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 OD1 ? A ASP 222 ? A ASP 242 ? 1_555 106.5 ? 40 O ? J HOH . ? A HOH 1079 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 OD1 ? A ASP 222 ? A ASP 242 ? 1_555 27.2 ? 41 O ? J HOH . ? A HOH 1340 ? 1_555 NA ? I NA . ? A NA 701 ? 1_555 OD1 ? A ASP 222 ? A ASP 242 ? 1_555 82.1 ? # 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 2016-12-28 2 'Structure model' 1 1 2017-01-11 # _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_group.ordinal 1 _pdbx_audit_revision_group.revision_ordinal 2 _pdbx_audit_revision_group.data_content_type 'Structure model' _pdbx_audit_revision_group.group 'Database references' # loop_ _software.citation_id _software.classification _software.compiler_name _software.compiler_version _software.contact_author _software.contact_author_email _software.date _software.description _software.dependencies _software.hardware _software.language _software.location _software.mods _software.name _software.os _software.os_version _software.type _software.version _software.pdbx_ordinal ? refinement ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0131 1 ? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 2 ? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 3 ? phasing ? ? ? ? ? ? ? ? ? ? ? MOLREP ? ? ? . 4 ? 'model building' ? ? ? ? ? ? ? ? ? ? ? Coot ? ? ? . 5 # _pdbx_validate_rmsd_angle.id 1 _pdbx_validate_rmsd_angle.PDB_model_num 1 _pdbx_validate_rmsd_angle.auth_atom_id_1 CB _pdbx_validate_rmsd_angle.auth_asym_id_1 A _pdbx_validate_rmsd_angle.auth_comp_id_1 TYR _pdbx_validate_rmsd_angle.auth_seq_id_1 79 _pdbx_validate_rmsd_angle.PDB_ins_code_1 ? _pdbx_validate_rmsd_angle.label_alt_id_1 ? _pdbx_validate_rmsd_angle.auth_atom_id_2 CG _pdbx_validate_rmsd_angle.auth_asym_id_2 A _pdbx_validate_rmsd_angle.auth_comp_id_2 TYR _pdbx_validate_rmsd_angle.auth_seq_id_2 79 _pdbx_validate_rmsd_angle.PDB_ins_code_2 ? _pdbx_validate_rmsd_angle.label_alt_id_2 ? _pdbx_validate_rmsd_angle.auth_atom_id_3 CD1 _pdbx_validate_rmsd_angle.auth_asym_id_3 A _pdbx_validate_rmsd_angle.auth_comp_id_3 TYR _pdbx_validate_rmsd_angle.auth_seq_id_3 79 _pdbx_validate_rmsd_angle.PDB_ins_code_3 ? _pdbx_validate_rmsd_angle.label_alt_id_3 ? _pdbx_validate_rmsd_angle.angle_value 124.85 _pdbx_validate_rmsd_angle.angle_target_value 121.00 _pdbx_validate_rmsd_angle.angle_deviation 3.85 _pdbx_validate_rmsd_angle.angle_standard_deviation 0.60 _pdbx_validate_rmsd_angle.linker_flag N # 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 TYR A 69 ? ? -93.69 45.63 2 1 GLN A 85 ? ? -92.90 58.26 3 1 GLN A 85 ? ? -90.71 55.89 4 1 ASP A 86 ? ? -98.89 -159.23 5 1 THR A 165 ? ? -149.54 -155.73 6 1 THR A 173 ? ? -132.63 -61.42 7 1 THR A 238 ? ? -137.90 -44.83 # loop_ _pdbx_distant_solvent_atoms.id _pdbx_distant_solvent_atoms.PDB_model_num _pdbx_distant_solvent_atoms.auth_atom_id _pdbx_distant_solvent_atoms.label_alt_id _pdbx_distant_solvent_atoms.auth_asym_id _pdbx_distant_solvent_atoms.auth_comp_id _pdbx_distant_solvent_atoms.auth_seq_id _pdbx_distant_solvent_atoms.PDB_ins_code _pdbx_distant_solvent_atoms.neighbor_macromolecule_distance _pdbx_distant_solvent_atoms.neighbor_ligand_distance 1 1 O ? A HOH 1481 ? 5.88 . 2 1 O ? A HOH 1482 ? 5.93 . 3 1 O ? A HOH 1483 ? 6.02 . 4 1 O ? A HOH 1484 ? 6.33 . 5 1 O ? A HOH 1485 ? 6.40 . # loop_ _pdbx_audit_support.funding_organization _pdbx_audit_support.country _pdbx_audit_support.grant_number _pdbx_audit_support.ordinal 'Ministry of Education, Youth and Sports of the Czech Republic' 'Czech Republic' LG14009 1 ;BIOCEV: Biotechnology and Biomedicine Centre of the Academy of Sciences and Charles University from the European Regional Development Fund ; 'Czech Republic' CZ.1.05/1.1.00/02.0109 2 'European Community' ? 283570/8787 3 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'ZINC ION' ZN 3 N-ACETYL-D-GLUCOSAMINE NAG 4 "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" DCM 5 'SODIUM ION' NA 6 water HOH #