diff --git a/data/sample/7z9t.cif b/data/sample/7z9t.cif new file mode 100644 index 00000000..2d2a4c33 --- /dev/null +++ b/data/sample/7z9t.cif @@ -0,0 +1,13962 @@ +data_7Z9T +# +_entry.id 7Z9T +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.372 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 7Z9T pdb_00007z9t 10.2210/pdb7z9t/pdb +WWPDB D_1292121712 ? ? +# +loop_ +_pdbx_database_related.db_name +_pdbx_database_related.details +_pdbx_database_related.db_id +_pdbx_database_related.content_type +PDB . 7PV3 unspecified +PDB . 7Q1A unspecified +PDB . 7PVU unspecified +PDB . 7Z6I 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 7Z9T +_pdbx_database_status.recvd_initial_deposition_date 2022-03-21 +_pdbx_database_status.SG_entry N +_pdbx_database_status.deposit_site PDBE +_pdbx_database_status.process_site PDBE +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +_pdbx_database_status.pdb_format_compatible N +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +_audit_author.identifier_ORCID +'Baginski, B.' 1 0000-0002-8246-5041 +'Pous, J.' 2 0000-0002-3188-7674 +'Gonzalez, L.' 3 0000-0001-6272-6593 +'Macias, M.J.' 4 0000-0002-6915-963X +'Nebreda, A.R.' 5 0000-0002-7631-4060 +# +_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 UK +_citation.database_id_Medline ? +_citation.details ? +_citation.id primary +_citation.journal_abbrev 'Nat Commun' +_citation.journal_id_ASTM ? +_citation.journal_id_CSD ? +_citation.journal_id_ISSN 2041-1723 +_citation.journal_full ? +_citation.journal_issue ? +_citation.journal_volume 14 +_citation.language ? +_citation.page_first 3318 +_citation.page_last 3318 +_citation.title +'Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.' +_citation.year 2023 +_citation.database_id_CSD ? +_citation.pdbx_database_id_DOI 10.1038/s41467-023-39051-x +_citation.pdbx_database_id_PubMed 37308482 +_citation.pdbx_database_id_patent ? +_citation.unpublished_flag ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Gonzalez, L.' 1 ? +primary 'Diaz, L.' 2 0000-0001-8850-2571 +primary 'Pous, J.' 3 0000-0002-3188-7674 +primary 'Baginski, B.' 4 0000-0002-8246-5041 +primary 'Duran-Corbera, A.' 5 ? +primary 'Scarpa, M.' 6 ? +primary 'Brun-Heath, I.' 7 0000-0002-5828-0020 +primary 'Igea, A.' 8 ? +primary 'Martin-Malpartida, P.' 9 0000-0001-5867-5535 +primary 'Ruiz, L.' 10 ? +primary 'Pallara, C.' 11 ? +primary 'Esguerra, M.' 12 0000-0002-1775-586X +primary 'Colizzi, F.' 13 ? +primary 'Mayor-Ruiz, C.' 14 ? +primary 'Biondi, R.M.' 15 ? +primary 'Soliva, R.' 16 ? +primary 'Macias, M.J.' 17 0000-0002-6915-963X +primary 'Orozco, M.' 18 0000-0002-8608-3278 +primary 'Nebreda, A.R.' 19 0000-0002-7631-4060 +# +_cell.angle_alpha 90.000 +_cell.angle_alpha_esd ? +_cell.angle_beta 94.780 +_cell.angle_beta_esd ? +_cell.angle_gamma 90.000 +_cell.angle_gamma_esd ? +_cell.entry_id 7Z9T +_cell.details ? +_cell.formula_units_Z ? +_cell.length_a 67.141 +_cell.length_a_esd ? +_cell.length_b 68.072 +_cell.length_b_esd ? +_cell.length_c 79.980 +_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 ? +_cell.pdbx_esd_method ? +# +_symmetry.entry_id 7Z9T +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 4 +_symmetry.space_group_name_Hall ? +_symmetry.space_group_name_H-M 'P 1 21 1' +_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 'Mitogen-activated protein kinase 14' 41235.020 2 2.7.11.24 C162S ? ? +2 non-polymer syn 'N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide' 327.401 2 ? ? ? ? +3 non-polymer syn "ADENOSINE-5'-TRIPHOSPHATE" 507.181 1 ? ? ? ? +4 water nat water 18.015 117 ? ? ? ? +# +_entity_name_com.entity_id 1 +_entity_name_com.name 'MAP kinase 14,MAPK 14,CRK1,Mitogen-activated protein kinase p38 alpha,MAP kinase p38 alpha' +# +_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 +;MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKH +ENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNE +DSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVG +TPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA +DPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME +; +_entity_poly.pdbx_seq_one_letter_code_can +;MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKH +ENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNE +DSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVG +TPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA +DPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME +; +_entity_poly.pdbx_strand_id AAA,BBB +_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 MET n +1 2 SER n +1 3 GLN n +1 4 GLU n +1 5 ARG n +1 6 PRO n +1 7 THR n +1 8 PHE n +1 9 TYR n +1 10 ARG n +1 11 GLN n +1 12 GLU n +1 13 LEU n +1 14 ASN n +1 15 LYS n +1 16 THR n +1 17 ILE n +1 18 TRP n +1 19 GLU n +1 20 VAL n +1 21 PRO n +1 22 GLU n +1 23 ARG n +1 24 TYR n +1 25 GLN n +1 26 ASN n +1 27 LEU n +1 28 SER n +1 29 PRO n +1 30 VAL n +1 31 GLY n +1 32 SER n +1 33 GLY n +1 34 ALA n +1 35 TYR n +1 36 GLY n +1 37 SER n +1 38 VAL n +1 39 CYS n +1 40 ALA n +1 41 ALA n +1 42 PHE n +1 43 ASP n +1 44 THR n +1 45 LYS n +1 46 THR n +1 47 GLY n +1 48 HIS n +1 49 ARG n +1 50 VAL n +1 51 ALA n +1 52 VAL n +1 53 LYS n +1 54 LYS n +1 55 LEU n +1 56 SER n +1 57 ARG n +1 58 PRO n +1 59 PHE n +1 60 GLN n +1 61 SER n +1 62 ILE n +1 63 ILE n +1 64 HIS n +1 65 ALA n +1 66 LYS n +1 67 ARG n +1 68 THR n +1 69 TYR n +1 70 ARG n +1 71 GLU n +1 72 LEU n +1 73 ARG n +1 74 LEU n +1 75 LEU n +1 76 LYS n +1 77 HIS n +1 78 MET n +1 79 LYS n +1 80 HIS n +1 81 GLU n +1 82 ASN n +1 83 VAL n +1 84 ILE n +1 85 GLY n +1 86 LEU n +1 87 LEU n +1 88 ASP n +1 89 VAL n +1 90 PHE n +1 91 THR n +1 92 PRO n +1 93 ALA n +1 94 ARG n +1 95 SER n +1 96 LEU n +1 97 GLU n +1 98 GLU n +1 99 PHE n +1 100 ASN n +1 101 ASP n +1 102 VAL n +1 103 TYR n +1 104 LEU n +1 105 VAL n +1 106 THR n +1 107 HIS n +1 108 LEU n +1 109 MET n +1 110 GLY n +1 111 ALA n +1 112 ASP n +1 113 LEU n +1 114 ASN n +1 115 ASN n +1 116 ILE n +1 117 VAL n +1 118 LYS n +1 119 CYS n +1 120 GLN n +1 121 LYS n +1 122 LEU n +1 123 THR n +1 124 ASP n +1 125 ASP n +1 126 HIS n +1 127 VAL n +1 128 GLN n +1 129 PHE n +1 130 LEU n +1 131 ILE n +1 132 TYR n +1 133 GLN n +1 134 ILE n +1 135 LEU n +1 136 ARG n +1 137 GLY n +1 138 LEU n +1 139 LYS n +1 140 TYR n +1 141 ILE n +1 142 HIS n +1 143 SER n +1 144 ALA n +1 145 ASP n +1 146 ILE n +1 147 ILE n +1 148 HIS n +1 149 ARG n +1 150 ASP n +1 151 LEU n +1 152 LYS n +1 153 PRO n +1 154 SER n +1 155 ASN n +1 156 LEU n +1 157 ALA n +1 158 VAL n +1 159 ASN n +1 160 GLU n +1 161 ASP n +1 162 SER n +1 163 GLU n +1 164 LEU n +1 165 LYS n +1 166 ILE n +1 167 LEU n +1 168 ASP n +1 169 PHE n +1 170 GLY n +1 171 LEU n +1 172 ALA n +1 173 ARG n +1 174 HIS n +1 175 THR n +1 176 ASP n +1 177 ASP n +1 178 GLU n +1 179 MET n +1 180 THR n +1 181 GLY n +1 182 TYR n +1 183 VAL n +1 184 ALA n +1 185 THR n +1 186 ARG n +1 187 TRP n +1 188 TYR n +1 189 ARG n +1 190 ALA n +1 191 PRO n +1 192 GLU n +1 193 ILE n +1 194 MET n +1 195 LEU n +1 196 ASN n +1 197 TRP n +1 198 MET n +1 199 HIS n +1 200 TYR n +1 201 ASN n +1 202 GLN n +1 203 THR n +1 204 VAL n +1 205 ASP n +1 206 ILE n +1 207 TRP n +1 208 SER n +1 209 VAL n +1 210 GLY n +1 211 CYS n +1 212 ILE n +1 213 MET n +1 214 ALA n +1 215 GLU n +1 216 LEU n +1 217 LEU n +1 218 THR n +1 219 GLY n +1 220 ARG n +1 221 THR n +1 222 LEU n +1 223 PHE n +1 224 PRO n +1 225 GLY n +1 226 THR n +1 227 ASP n +1 228 HIS n +1 229 ILE n +1 230 ASP n +1 231 GLN n +1 232 LEU n +1 233 LYS n +1 234 LEU n +1 235 ILE n +1 236 LEU n +1 237 ARG n +1 238 LEU n +1 239 VAL n +1 240 GLY n +1 241 THR n +1 242 PRO n +1 243 GLY n +1 244 ALA n +1 245 GLU n +1 246 LEU n +1 247 LEU n +1 248 LYS n +1 249 LYS n +1 250 ILE n +1 251 SER n +1 252 SER n +1 253 GLU n +1 254 SER n +1 255 ALA n +1 256 ARG n +1 257 ASN n +1 258 TYR n +1 259 ILE n +1 260 GLN n +1 261 SER n +1 262 LEU n +1 263 ALA n +1 264 GLN n +1 265 MET n +1 266 PRO n +1 267 LYS n +1 268 MET n +1 269 ASN n +1 270 PHE n +1 271 ALA n +1 272 ASN n +1 273 VAL n +1 274 PHE n +1 275 ILE n +1 276 GLY n +1 277 ALA n +1 278 ASN n +1 279 PRO n +1 280 LEU n +1 281 ALA n +1 282 VAL n +1 283 ASP n +1 284 LEU n +1 285 LEU n +1 286 GLU n +1 287 LYS n +1 288 MET n +1 289 LEU n +1 290 VAL n +1 291 LEU n +1 292 ASP n +1 293 SER n +1 294 ASP n +1 295 LYS n +1 296 ARG n +1 297 ILE n +1 298 THR n +1 299 ALA n +1 300 ALA n +1 301 GLN n +1 302 ALA n +1 303 LEU n +1 304 ALA n +1 305 HIS n +1 306 ALA n +1 307 TYR n +1 308 PHE n +1 309 ALA n +1 310 GLN n +1 311 TYR n +1 312 HIS n +1 313 ASP n +1 314 PRO n +1 315 ASP n +1 316 ASP n +1 317 GLU n +1 318 PRO n +1 319 VAL n +1 320 ALA n +1 321 ASP n +1 322 PRO n +1 323 TYR n +1 324 ASP n +1 325 GLN n +1 326 SER n +1 327 PHE n +1 328 GLU n +1 329 SER n +1 330 ARG n +1 331 ASP n +1 332 LEU n +1 333 LEU n +1 334 ILE n +1 335 ASP n +1 336 GLU n +1 337 TRP n +1 338 LYS n +1 339 SER n +1 340 LEU n +1 341 THR n +1 342 TYR n +1 343 ASP n +1 344 GLU n +1 345 VAL n +1 346 ILE n +1 347 SER n +1 348 PHE n +1 349 VAL n +1 350 PRO n +1 351 PRO n +1 352 PRO n +1 353 LEU n +1 354 ASP n +1 355 GLN n +1 356 GLU n +1 357 GLU n +1 358 MET n +1 359 GLU 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 359 +_entity_src_gen.gene_src_common_name 'house mouse' +_entity_src_gen.gene_src_genus ? +_entity_src_gen.pdbx_gene_src_gene 'Mapk14, Crk1, Csbp1, Csbp2' +_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 'Mus musculus' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 10090 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21(DE3)' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008 +_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 MK14_MOUSE +_struct_ref.pdbx_db_accession P47811 +_struct_ref.pdbx_db_isoform ? +_struct_ref.entity_id 1 +_struct_ref.pdbx_seq_one_letter_code +;MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKH +ENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNE +DCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVG +TPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA +DPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME +; +_struct_ref.pdbx_align_begin 1 +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 7Z9T AAA 1 ? 359 ? P47811 1 ? 359 ? 1 359 +2 1 7Z9T BBB 1 ? 359 ? P47811 1 ? 359 ? 1 359 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 7Z9T SER AAA 162 ? UNP P47811 CYS 162 conflict 162 1 +2 7Z9T SER BBB 162 ? UNP P47811 CYS 162 conflict 162 2 +# +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 +87B non-polymer . 'N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide' ? 'C17 H17 N3 O2 S' 327.401 +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 +ATP non-polymer . "ADENOSINE-5'-TRIPHOSPHATE" ? 'C10 H16 N5 O13 P3' 507.181 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +_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 7Z9T +_exptl.crystals_number 1 +_exptl.details ? +_exptl.method 'X-RAY DIFFRACTION' +_exptl.method_details ? +# +_exptl_crystal.colour ? +_exptl_crystal.density_diffrn ? +_exptl_crystal.density_Matthews 2.27 +_exptl_crystal.density_method ? +_exptl_crystal.density_percent_sol 45.89 +_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.pdbx_mosaic_method ? +_exptl_crystal.pdbx_mosaic_block_size ? +_exptl_crystal.pdbx_mosaic_block_size_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 6.8 +_exptl_crystal_grow.pressure ? +_exptl_crystal_grow.pressure_esd ? +_exptl_crystal_grow.seeding ? +_exptl_crystal_grow.seeding_ref ? +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.temp_esd ? +_exptl_crystal_grow.time ? +_exptl_crystal_grow.pdbx_details +;27.5% PEG3350, +0.1M BIS-TRIS pH 6.8 +; +_exptl_crystal_grow.pdbx_pH_range ? +_exptl_crystal_grow.temp 293 +# +_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.pdbx_serial_crystal_experiment N +# +_diffrn_detector.details 'Elliptically bent mirror' +_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 2020-10-24 +_diffrn_detector.pdbx_frequency ? +_diffrn_detector.id ? +_diffrn_detector.number_of_axes ? +# +_diffrn_radiation.collimation ? +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.filter_edge ? +_diffrn_radiation.inhomogeneity ? +_diffrn_radiation.monochromator 'Si(111) channel-cut, cryocooled' +_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 0.97926 +_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 'ALBA BEAMLINE XALOC' +_diffrn_source.voltage ? +_diffrn_source.take-off_angle ? +_diffrn_source.pdbx_wavelength_list 0.97926 +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_synchrotron_beamline XALOC +_diffrn_source.pdbx_synchrotron_site ALBA +# +_reflns.B_iso_Wilson_estimate 43.8 +_reflns.entry_id 7Z9T +_reflns.data_reduction_details ? +_reflns.data_reduction_method ? +_reflns.d_resolution_high 2.60 +_reflns.d_resolution_low 79.70 +_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 22113 +_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 99.2 +_reflns.R_free_details ? +_reflns.Rmerge_F_all ? +_reflns.Rmerge_F_obs ? +_reflns.Friedel_coverage ? +_reflns.number_gt ? +_reflns.threshold_expression ? +_reflns.pdbx_redundancy 3.0 +_reflns.pdbx_netI_over_av_sigmaI ? +_reflns.pdbx_netI_over_sigmaI 9.2 +_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_CC_star ? +_reflns.pdbx_R_split ? +_reflns.pdbx_Rmerge_I_obs 0.086 +_reflns.pdbx_Rmerge_I_all ? +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_CC_split_method ? +_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1] ? +_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2] ? +_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3] ? +_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1] ? +_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2] ? +_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3] ? +_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1] ? +_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2] ? +_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3] ? +_reflns.pdbx_aniso_diffraction_limit_1 ? +_reflns.pdbx_aniso_diffraction_limit_2 ? +_reflns.pdbx_aniso_diffraction_limit_3 ? +_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3] ? +_reflns.pdbx_aniso_B_tensor_eigenvalue_1 ? +_reflns.pdbx_aniso_B_tensor_eigenvalue_2 ? +_reflns.pdbx_aniso_B_tensor_eigenvalue_3 ? +_reflns.pdbx_orthogonalization_convention ? +_reflns.pdbx_percent_possible_ellipsoidal ? +_reflns.pdbx_percent_possible_spherical ? +_reflns.pdbx_percent_possible_ellipsoidal_anomalous ? +_reflns.pdbx_percent_possible_spherical_anomalous ? +_reflns.pdbx_redundancy_anomalous ? +_reflns.pdbx_CC_half_anomalous ? +_reflns.pdbx_absDiff_over_sigma_anomalous ? +_reflns.pdbx_percent_possible_anomalous ? +_reflns.pdbx_observed_signal_threshold ? +_reflns.pdbx_signal_type ? +_reflns.pdbx_signal_details ? +_reflns.pdbx_signal_software_id ? +# +_reflns_shell.d_res_high 2.60 +_reflns_shell.d_res_low 2.74 +_reflns_shell.meanI_over_sigI_all ? +_reflns_shell.meanI_over_sigI_obs 3.5 +_reflns_shell.number_measured_all ? +_reflns_shell.number_measured_obs ? +_reflns_shell.number_possible ? +_reflns_shell.number_unique_all ? +_reflns_shell.number_unique_obs 3207 +_reflns_shell.percent_possible_obs ? +_reflns_shell.Rmerge_F_all ? +_reflns_shell.Rmerge_F_obs ? +_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 3.1 +_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_CC_star ? +_reflns_shell.pdbx_R_split ? +_reflns_shell.percent_possible_all 99.0 +_reflns_shell.Rmerge_I_all ? +_reflns_shell.Rmerge_I_obs 0.465 +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.pdbx_percent_possible_ellipsoidal ? +_reflns_shell.pdbx_percent_possible_spherical ? +_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous ? +_reflns_shell.pdbx_percent_possible_spherical_anomalous ? +_reflns_shell.pdbx_redundancy_anomalous ? +_reflns_shell.pdbx_CC_half_anomalous ? +_reflns_shell.pdbx_absDiff_over_sigma_anomalous ? +_reflns_shell.pdbx_percent_possible_anomalous ? +# +_refine.aniso_B[1][1] -0.442 +_refine.aniso_B[1][2] -0.000 +_refine.aniso_B[1][3] 1.034 +_refine.aniso_B[2][2] -1.953 +_refine.aniso_B[2][3] -0.000 +_refine.aniso_B[3][3] 2.192 +_refine.B_iso_max ? +_refine.B_iso_mean 56.940 +_refine.B_iso_min ? +_refine.correlation_coeff_Fo_to_Fc 0.943 +_refine.correlation_coeff_Fo_to_Fc_free 0.915 +_refine.details 'Hydrogens have been added in their 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 7Z9T +_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 2.600 +_refine.ls_d_res_low 79.70 +_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 22092 +_refine.ls_number_reflns_R_free 1103 +_refine.ls_number_reflns_R_work 20989 +_refine.ls_number_restraints ? +_refine.ls_percent_reflns_obs 98.890 +_refine.ls_percent_reflns_R_free 4.993 +_refine.ls_R_factor_all 0.202 +_refine.ls_R_factor_obs ? +_refine.ls_R_factor_R_free 0.2541 +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_R_factor_R_work 0.1994 +_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 BULK SOLVENT' +_refine.solvent_model_param_bsol ? +_refine.solvent_model_param_ksol ? +_refine.pdbx_R_complete ? +_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 'FREE R-VALUE' +_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' +_refine.pdbx_starting_model 4LOO +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free 0.347 +_refine.pdbx_solvent_vdw_probe_radii 1.200 +_refine.pdbx_solvent_ion_probe_radii 0.800 +_refine.pdbx_solvent_shrinkage_radii 0.800 +_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 27.724 +_refine.overall_SU_ML 0.288 +_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 LAST +_refine_hist.details ? +_refine_hist.d_res_high 2.600 +_refine_hist.d_res_low 79.70 +_refine_hist.number_atoms_solvent 117 +_refine_hist.number_atoms_total 5835 +_refine_hist.number_reflns_all ? +_refine_hist.number_reflns_obs ? +_refine_hist.number_reflns_R_free ? +_refine_hist.number_reflns_R_work ? +_refine_hist.R_factor_all ? +_refine_hist.R_factor_obs ? +_refine_hist.R_factor_R_free ? +_refine_hist.R_factor_R_work ? +_refine_hist.pdbx_number_residues_total ? +_refine_hist.pdbx_B_iso_mean_ligand ? +_refine_hist.pdbx_B_iso_mean_solvent ? +_refine_hist.pdbx_number_atoms_protein 5641 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 77 +_refine_hist.pdbx_number_atoms_lipid ? +_refine_hist.pdbx_number_atoms_carb ? +_refine_hist.pdbx_pseudo_atom_details ? +# +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' ? 0.003 0.012 5582 ? r_bond_refined_d ? ? +'X-RAY DIFFRACTION' ? 0.001 0.016 5336 ? r_bond_other_d ? ? +'X-RAY DIFFRACTION' ? 1.056 1.654 7577 ? r_angle_refined_deg ? ? +'X-RAY DIFFRACTION' ? 0.352 1.579 12279 ? r_angle_other_deg ? ? +'X-RAY DIFFRACTION' ? 6.159 5.000 668 ? r_dihedral_angle_1_deg ? ? +'X-RAY DIFFRACTION' ? 6.227 5.000 36 ? r_dihedral_angle_2_deg ? ? +'X-RAY DIFFRACTION' ? 16.218 10.000 970 ? r_dihedral_angle_3_deg ? ? +'X-RAY DIFFRACTION' ? 12.707 10.000 262 ? r_dihedral_angle_6_deg ? ? +'X-RAY DIFFRACTION' ? 0.045 0.200 848 ? r_chiral_restr ? ? +'X-RAY DIFFRACTION' ? 0.003 0.020 6433 ? r_gen_planes_refined ? ? +'X-RAY DIFFRACTION' ? 0.001 0.020 1278 ? r_gen_planes_other ? ? +'X-RAY DIFFRACTION' ? 0.205 0.200 1188 ? r_nbd_refined ? ? +'X-RAY DIFFRACTION' ? 0.199 0.200 5047 ? r_symmetry_nbd_other ? ? +'X-RAY DIFFRACTION' ? 0.178 0.200 2738 ? r_nbtor_refined ? ? +'X-RAY DIFFRACTION' ? 0.077 0.200 2932 ? r_symmetry_nbtor_other ? ? +'X-RAY DIFFRACTION' ? 0.181 0.200 137 ? r_xyhbond_nbd_refined ? ? +'X-RAY DIFFRACTION' ? 0.178 0.200 11 ? r_symmetry_nbd_refined ? ? +'X-RAY DIFFRACTION' ? 0.175 0.200 59 ? r_nbd_other ? ? +'X-RAY DIFFRACTION' ? 0.216 0.200 7 ? r_symmetry_xyhbond_nbd_refined ? ? +'X-RAY DIFFRACTION' ? 2.432 4.497 2687 ? r_mcbond_it ? ? +'X-RAY DIFFRACTION' ? 2.432 4.497 2687 ? r_mcbond_other ? ? +'X-RAY DIFFRACTION' ? 4.304 8.065 3350 ? r_mcangle_it ? ? +'X-RAY DIFFRACTION' ? 4.303 8.066 3351 ? r_mcangle_other ? ? +'X-RAY DIFFRACTION' ? 2.224 4.710 2895 ? r_scbond_it ? ? +'X-RAY DIFFRACTION' ? 2.224 4.711 2896 ? r_scbond_other ? ? +'X-RAY DIFFRACTION' ? 3.961 8.551 4225 ? r_scangle_it ? ? +'X-RAY DIFFRACTION' ? 3.960 8.551 4226 ? r_scangle_other ? ? +'X-RAY DIFFRACTION' ? 7.357 43.675 6242 ? r_lrange_it ? ? +'X-RAY DIFFRACTION' ? 7.350 43.084 6232 ? r_lrange_other ? ? +# +loop_ +_refine_ls_shell.pdbx_refine_id +_refine_ls_shell.d_res_high +_refine_ls_shell.d_res_low +_refine_ls_shell.number_reflns_all +_refine_ls_shell.number_reflns_obs +_refine_ls_shell.number_reflns_R_free +_refine_ls_shell.number_reflns_R_work +_refine_ls_shell.percent_reflns_obs +_refine_ls_shell.percent_reflns_R_free +_refine_ls_shell.R_factor_all +_refine_ls_shell.R_factor_obs +_refine_ls_shell.R_factor_R_free_error +_refine_ls_shell.R_factor_R_work +_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_R_complete +_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 +_refine_ls_shell.R_factor_R_free +'X-RAY DIFFRACTION' 2.600 2.668 . . 100 1529 98.6077 . . . . 0.244 . . . . . . . . . . . 0.306 +'X-RAY DIFFRACTION' 2.668 2.741 . . 62 1510 98.7437 . . . . 0.254 . . . . . . . . . . . 0.324 +'X-RAY DIFFRACTION' 2.741 2.820 . . 70 1469 98.9711 . . . . 0.234 . . . . . . . . . . . 0.262 +'X-RAY DIFFRACTION' 2.820 2.907 . . 65 1420 98.6056 . . . . 0.234 . . . . . . . . . . . 0.289 +'X-RAY DIFFRACTION' 2.907 3.002 . . 77 1376 98.9108 . . . . 0.218 . . . . . . . . . . . 0.273 +'X-RAY DIFFRACTION' 3.002 3.107 . . 69 1334 99.2923 . . . . 0.219 . . . . . . . . . . . 0.327 +'X-RAY DIFFRACTION' 3.107 3.224 . . 70 1282 99.0476 . . . . 0.222 . . . . . . . . . . . 0.284 +'X-RAY DIFFRACTION' 3.224 3.355 . . 80 1228 98.7915 . . . . 0.204 . . . . . . . . . . . 0.278 +'X-RAY DIFFRACTION' 3.355 3.504 . . 56 1192 98.9691 . . . . 0.198 . . . . . . . . . . . 0.272 +'X-RAY DIFFRACTION' 3.504 3.675 . . 43 1162 99.2587 . . . . 0.205 . . . . . . . . . . . 0.271 +'X-RAY DIFFRACTION' 3.675 3.873 . . 55 1069 98.4238 . . . . 0.185 . . . . . . . . . . . 0.230 +'X-RAY DIFFRACTION' 3.873 4.108 . . 50 1007 98.4171 . . . . 0.178 . . . . . . . . . . . 0.250 +'X-RAY DIFFRACTION' 4.108 4.391 . . 43 989 99.0403 . . . . 0.173 . . . . . . . . . . . 0.245 +'X-RAY DIFFRACTION' 4.391 4.741 . . 54 910 99.5868 . . . . 0.161 . . . . . . . . . . . 0.226 +'X-RAY DIFFRACTION' 4.741 5.192 . . 48 829 99.2081 . . . . 0.175 . . . . . . . . . . . 0.245 +'X-RAY DIFFRACTION' 5.192 5.802 . . 56 746 99.5037 . . . . 0.192 . . . . . . . . . . . 0.204 +'X-RAY DIFFRACTION' 5.802 6.693 . . 32 676 99.2987 . . . . 0.227 . . . . . . . . . . . 0.323 +'X-RAY DIFFRACTION' 6.693 8.183 . . 30 559 98.8255 . . . . 0.194 . . . . . . . . . . . 0.206 +'X-RAY DIFFRACTION' 8.183 11.512 . . 33 437 97.3085 . . . . 0.160 . . . . . . . . . . . 0.187 +'X-RAY DIFFRACTION' 11.512 79.70 . . 10 265 97.8648 . . . . 0.255 . . . . . . . . . . . 0.255 +# +_struct.entry_id 7Z9T +_struct.title +'Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1' +_struct.pdbx_model_details ? +_struct.pdbx_formula_weight ? +_struct.pdbx_formula_weight_method ? +_struct.pdbx_model_type_details ? +_struct.pdbx_CASP_flag N +# +_struct_keywords.entry_id 7Z9T +_struct_keywords.text 'kinase, enzyme, inhibitor, ligand, ONCOPROTEIN' +_struct_keywords.pdbx_keywords ONCOPROTEIN +# +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 1 ? +C N N 2 ? +D N N 2 ? +E N N 3 ? +F N N 4 ? +G N N 4 ? +# +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 SER A 61 ? MET A 78 ? SER AAA 61 MET AAA 78 1 ? 18 +HELX_P HELX_P2 AA2 SER A 95 ? PHE A 99 ? SER AAA 95 PHE AAA 99 5 ? 5 +HELX_P HELX_P3 AA3 LEU A 113 ? LYS A 118 ? LEU AAA 113 LYS AAA 118 1 ? 6 +HELX_P HELX_P4 AA4 THR A 123 ? SER A 143 ? THR AAA 123 SER AAA 143 1 ? 21 +HELX_P HELX_P5 AA5 LYS A 152 ? SER A 154 ? LYS AAA 152 SER AAA 154 5 ? 3 +HELX_P HELX_P6 AA6 ALA A 190 ? LEU A 195 ? ALA AAA 190 LEU AAA 195 1 ? 6 +HELX_P HELX_P7 AA7 THR A 203 ? THR A 218 ? THR AAA 203 THR AAA 218 1 ? 16 +HELX_P HELX_P8 AA8 ASP A 227 ? GLY A 240 ? ASP AAA 227 GLY AAA 240 1 ? 14 +HELX_P HELX_P9 AA9 GLY A 243 ? ILE A 250 ? GLY AAA 243 ILE AAA 250 1 ? 8 +HELX_P HELX_P10 AB1 SER A 252 ? LEU A 262 ? SER AAA 252 LEU AAA 262 1 ? 11 +HELX_P HELX_P11 AB2 ASN A 269 ? PHE A 274 ? ASN AAA 269 PHE AAA 274 1 ? 6 +HELX_P HELX_P12 AB3 ASN A 278 ? LEU A 289 ? ASN AAA 278 LEU AAA 289 1 ? 12 +HELX_P HELX_P13 AB4 THR A 298 ? ALA A 304 ? THR AAA 298 ALA AAA 304 1 ? 7 +HELX_P HELX_P14 AB5 HIS A 305 ? ALA A 309 ? HIS AAA 305 ALA AAA 309 5 ? 5 +HELX_P HELX_P15 AB6 ASP A 313 ? GLU A 317 ? ASP AAA 313 GLU AAA 317 5 ? 5 +HELX_P HELX_P16 AB7 GLN A 325 ? ARG A 330 ? GLN AAA 325 ARG AAA 330 5 ? 6 +HELX_P HELX_P17 AB8 LEU A 333 ? PHE A 348 ? LEU AAA 333 PHE AAA 348 1 ? 16 +HELX_P HELX_P18 AB9 SER B 61 ? MET B 78 ? SER BBB 61 MET BBB 78 1 ? 18 +HELX_P HELX_P19 AC1 THR B 123 ? ALA B 144 ? THR BBB 123 ALA BBB 144 1 ? 22 +HELX_P HELX_P20 AC2 LYS B 152 ? SER B 154 ? LYS BBB 152 SER BBB 154 5 ? 3 +HELX_P HELX_P21 AC3 ALA B 184 ? ARG B 189 ? ALA BBB 184 ARG BBB 189 5 ? 6 +HELX_P HELX_P22 AC4 ALA B 190 ? LEU B 195 ? ALA BBB 190 LEU BBB 195 1 ? 6 +HELX_P HELX_P23 AC5 THR B 203 ? GLY B 219 ? THR BBB 203 GLY BBB 219 1 ? 17 +HELX_P HELX_P24 AC6 ASP B 227 ? GLY B 240 ? ASP BBB 227 GLY BBB 240 1 ? 14 +HELX_P HELX_P25 AC7 GLY B 243 ? ILE B 250 ? GLY BBB 243 ILE BBB 250 1 ? 8 +HELX_P HELX_P26 AC8 SER B 252 ? LEU B 262 ? SER BBB 252 LEU BBB 262 1 ? 11 +HELX_P HELX_P27 AC9 ASN B 269 ? PHE B 274 ? ASN BBB 269 PHE BBB 274 1 ? 6 +HELX_P HELX_P28 AD1 ASN B 278 ? LEU B 289 ? ASN BBB 278 LEU BBB 289 1 ? 12 +HELX_P HELX_P29 AD2 THR B 298 ? HIS B 305 ? THR BBB 298 HIS BBB 305 1 ? 8 +HELX_P HELX_P30 AD3 ALA B 306 ? ALA B 309 ? ALA BBB 306 ALA BBB 309 5 ? 4 +HELX_P HELX_P31 AD4 ASP B 313 ? GLU B 317 ? ASP BBB 313 GLU BBB 317 5 ? 5 +HELX_P HELX_P32 AD5 LEU B 333 ? SER B 347 ? LEU BBB 333 SER BBB 347 1 ? 15 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +AA1 ? 2 ? +AA2 ? 2 ? +AA3 ? 5 ? +AA4 ? 3 ? +AA5 ? 2 ? +AA6 ? 5 ? +AA7 ? 2 ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +AA1 1 2 ? anti-parallel +AA2 1 2 ? anti-parallel +AA3 1 2 ? anti-parallel +AA3 2 3 ? anti-parallel +AA3 3 4 ? anti-parallel +AA3 4 5 ? anti-parallel +AA4 1 2 ? anti-parallel +AA4 2 3 ? anti-parallel +AA5 1 2 ? anti-parallel +AA6 1 2 ? anti-parallel +AA6 2 3 ? anti-parallel +AA6 3 4 ? anti-parallel +AA6 4 5 ? anti-parallel +AA7 1 2 ? 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 PHE A 8 ? TYR A 9 ? PHE AAA 8 TYR AAA 9 +AA1 2 VAL A 20 ? PRO A 21 ? VAL AAA 20 PRO AAA 21 +AA2 1 GLU A 12 ? LEU A 13 ? GLU AAA 12 LEU AAA 13 +AA2 2 THR A 16 ? ILE A 17 ? THR AAA 16 ILE AAA 17 +AA3 1 TYR A 24 ? GLY A 33 ? TYR AAA 24 GLY AAA 33 +AA3 2 GLY A 36 ? ASP A 43 ? GLY AAA 36 ASP AAA 43 +AA3 3 HIS A 48 ? LEU A 55 ? HIS AAA 48 LEU AAA 55 +AA3 4 TYR A 103 ? HIS A 107 ? TYR AAA 103 HIS AAA 107 +AA3 5 ASP A 88 ? PHE A 90 ? ASP AAA 88 PHE AAA 90 +AA4 1 ALA A 111 ? ASP A 112 ? ALA AAA 111 ASP AAA 112 +AA4 2 LEU A 156 ? VAL A 158 ? LEU AAA 156 VAL AAA 158 +AA4 3 LEU A 164 ? ILE A 166 ? LEU AAA 164 ILE AAA 166 +AA5 1 PHE B 8 ? GLU B 12 ? PHE BBB 8 GLU BBB 12 +AA5 2 ILE B 17 ? PRO B 21 ? ILE BBB 17 PRO BBB 21 +AA6 1 TYR B 24 ? SER B 28 ? TYR BBB 24 SER BBB 28 +AA6 2 SER B 37 ? ASP B 43 ? SER BBB 37 ASP BBB 43 +AA6 3 HIS B 48 ? LYS B 54 ? HIS BBB 48 LYS BBB 54 +AA6 4 TYR B 103 ? HIS B 107 ? TYR BBB 103 HIS BBB 107 +AA6 5 ASP B 88 ? PHE B 90 ? ASP BBB 88 PHE BBB 90 +AA7 1 LEU B 156 ? VAL B 158 ? LEU BBB 156 VAL BBB 158 +AA7 2 LEU B 164 ? ILE B 166 ? LEU BBB 164 ILE BBB 166 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +AA1 1 2 N TYR A 9 ? N TYR AAA 9 O VAL A 20 ? O VAL AAA 20 +AA2 1 2 N LEU A 13 ? N LEU AAA 13 O THR A 16 ? O THR AAA 16 +AA3 1 2 N GLN A 25 ? N GLN AAA 25 O PHE A 42 ? O PHE AAA 42 +AA3 2 3 N ALA A 41 ? N ALA AAA 41 O VAL A 50 ? O VAL AAA 50 +AA3 3 4 N LYS A 53 ? N LYS AAA 53 O LEU A 104 ? O LEU AAA 104 +AA3 4 5 O VAL A 105 ? O VAL AAA 105 N ASP A 88 ? N ASP AAA 88 +AA4 1 2 N ALA A 111 ? N ALA AAA 111 O VAL A 158 ? O VAL AAA 158 +AA4 2 3 N ALA A 157 ? N ALA AAA 157 O LYS A 165 ? O LYS AAA 165 +AA5 1 2 N GLN B 11 ? N GLN BBB 11 O TRP B 18 ? O TRP BBB 18 +AA6 1 2 N GLN B 25 ? N GLN BBB 25 O PHE B 42 ? O PHE BBB 42 +AA6 2 3 N CYS B 39 ? N CYS BBB 39 O VAL B 52 ? O VAL BBB 52 +AA6 3 4 N LYS B 53 ? N LYS BBB 53 O LEU B 104 ? O LEU BBB 104 +AA6 4 5 O VAL B 105 ? O VAL BBB 105 N ASP B 88 ? N ASP BBB 88 +AA7 1 2 N ALA B 157 ? N ALA BBB 157 O LYS B 165 ? O LYS BBB 165 +# +_atom_sites.entry_id 7Z9T +_atom_sites.Cartn_transf_matrix[1][1] ? +_atom_sites.Cartn_transf_matrix[1][2] ? +_atom_sites.Cartn_transf_matrix[1][3] ? +_atom_sites.Cartn_transf_matrix[2][1] ? +_atom_sites.Cartn_transf_matrix[2][2] ? +_atom_sites.Cartn_transf_matrix[2][3] ? +_atom_sites.Cartn_transf_matrix[3][1] ? +_atom_sites.Cartn_transf_matrix[3][2] ? +_atom_sites.Cartn_transf_matrix[3][3] ? +_atom_sites.Cartn_transf_vector[1] ? +_atom_sites.Cartn_transf_vector[2] ? +_atom_sites.Cartn_transf_vector[3] ? +_atom_sites.fract_transf_matrix[1][1] 0.014894 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.001245 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.014690 +_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] 0.012547 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +_atom_sites.solution_primary ? +_atom_sites.solution_secondary ? +_atom_sites.solution_hydrogens ? +_atom_sites.special_details ? +# +loop_ +_atom_type.symbol +_atom_type.pdbx_scat_Z +_atom_type.pdbx_N_electrons +_atom_type.scat_Cromer_Mann_a1 +_atom_type.scat_Cromer_Mann_b1 +_atom_type.scat_Cromer_Mann_a2 +_atom_type.scat_Cromer_Mann_b2 +_atom_type.scat_Cromer_Mann_a3 +_atom_type.scat_Cromer_Mann_b3 +_atom_type.scat_Cromer_Mann_a4 +_atom_type.scat_Cromer_Mann_b4 +_atom_type.scat_Cromer_Mann_c +C 6 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 +H 1 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003 +N 7 7 12.222 0.006 3.135 9.893 2.014 28.997 1.167 0.583 -11.538 +O 8 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 +P 15 15 6.435 1.907 4.179 27.157 1.780 0.526 1.491 68.164 1.115 +S 16 16 6.905 1.468 5.203 22.215 1.438 0.254 1.586 56.172 0.867 +# +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_site.calc_flag +ATOM 1 N N . ARG A 1 5 ? 24.887 62.413 2.014 1.000 87.178 0 5 ARG AAA N 1 ? +ATOM 2 C CA . ARG A 1 5 ? 24.035 62.159 3.209 1.000 86.230 0 5 ARG AAA CA 1 ? +ATOM 3 C C . ARG A 1 5 ? 22.640 62.717 2.929 1.000 87.002 0 5 ARG AAA C 1 ? +ATOM 4 O O . ARG A 1 5 ? 22.417 63.921 3.036 1.000 92.137 0 5 ARG AAA O 1 ? +ATOM 5 C CB . ARG A 1 5 ? 24.681 62.773 4.458 1.000 87.543 0 5 ARG AAA CB 1 ? +ATOM 6 C CG . ARG A 1 5 ? 24.206 62.184 5.780 1.000 87.658 0 5 ARG AAA CG 1 ? +ATOM 7 C CD . ARG A 1 5 ? 22.743 62.462 6.068 1.000 89.405 0 5 ARG AAA CD 1 ? +ATOM 8 N NE . ARG A 1 5 ? 22.382 62.185 7.452 1.000 89.162 0 5 ARG AAA NE 1 ? +ATOM 9 C CZ . ARG A 1 5 ? 21.214 62.495 8.009 1.000 90.972 0 5 ARG AAA CZ 1 ? +ATOM 10 N NH1 . ARG A 1 5 ? 20.277 63.108 7.304 1.000 92.813 0 5 ARG AAA NH1 1 ? +ATOM 11 N NH2 . ARG A 1 5 ? 20.986 62.191 9.276 1.000 89.221 0 5 ARG AAA NH2 1 ? +ATOM 12 N N . PRO A 1 6 ? 21.659 61.863 2.555 1.000 83.352 0 6 PRO AAA N 1 ? +ATOM 13 C CA . PRO A 1 6 ? 20.327 62.335 2.171 1.000 81.668 0 6 PRO AAA CA 1 ? +ATOM 14 C C . PRO A 1 6 ? 19.450 62.748 3.354 1.000 78.069 0 6 PRO AAA C 1 ? +ATOM 15 O O . PRO A 1 6 ? 19.926 62.842 4.485 1.000 73.973 0 6 PRO AAA O 1 ? +ATOM 16 C CB . PRO A 1 6 ? 19.752 61.113 1.436 1.000 81.971 0 6 PRO AAA CB 1 ? +ATOM 17 C CG . PRO A 1 6 ? 20.383 59.932 2.135 1.000 81.306 0 6 PRO AAA CG 1 ? +ATOM 18 C CD . PRO A 1 6 ? 21.781 60.397 2.483 1.000 82.710 0 6 PRO AAA CD 1 ? +ATOM 19 N N . THR A 1 7 ? 18.168 63.010 3.062 1.000 77.084 0 7 THR AAA N 1 ? +ATOM 20 C CA . THR A 1 7 ? 17.184 63.416 4.053 1.000 76.665 0 7 THR AAA CA 1 ? +ATOM 21 C C . THR A 1 7 ? 16.436 62.190 4.575 1.000 75.854 0 7 THR AAA C 1 ? +ATOM 22 O O . THR A 1 7 ? 16.057 61.318 3.795 1.000 76.105 0 7 THR AAA O 1 ? +ATOM 23 C CB . THR A 1 7 ? 16.177 64.406 3.454 1.000 77.572 0 7 THR AAA CB 1 ? +ATOM 24 O OG1 . THR A 1 7 ? 16.883 65.334 2.631 1.000 80.247 0 7 THR AAA OG1 1 ? +ATOM 25 C CG2 . THR A 1 7 ? 15.389 65.156 4.506 1.000 78.348 0 7 THR AAA CG2 1 ? +ATOM 26 N N . PHE A 1 8 ? 16.207 62.156 5.894 1.000 74.389 0 8 PHE AAA N 1 ? +ATOM 27 C CA . PHE A 1 8 ? 15.481 61.076 6.542 1.000 71.769 0 8 PHE AAA CA 1 ? +ATOM 28 C C . PHE A 1 8 ? 14.090 61.558 6.943 1.000 73.071 0 8 PHE AAA C 1 ? +ATOM 29 O O . PHE A 1 8 ? 13.871 62.756 7.102 1.000 77.132 0 8 PHE AAA O 1 ? +ATOM 30 C CB . PHE A 1 8 ? 16.242 60.576 7.773 1.000 70.962 0 8 PHE AAA CB 1 ? +ATOM 31 C CG . PHE A 1 8 ? 17.465 59.739 7.485 1.000 71.016 0 8 PHE AAA CG 1 ? +ATOM 32 C CD1 . PHE A 1 8 ? 18.573 60.280 6.848 1.000 70.855 0 8 PHE AAA CD1 1 ? +ATOM 33 C CD2 . PHE A 1 8 ? 17.513 58.403 7.861 1.000 69.101 0 8 PHE AAA CD2 1 ? +ATOM 34 C CE1 . PHE A 1 8 ? 19.693 59.502 6.587 1.000 70.511 0 8 PHE AAA CE1 1 ? +ATOM 35 C CE2 . PHE A 1 8 ? 18.636 57.629 7.605 1.000 67.807 0 8 PHE AAA CE2 1 ? +ATOM 36 C CZ . PHE A 1 8 ? 19.725 58.180 6.968 1.000 67.861 0 8 PHE AAA CZ 1 ? +ATOM 37 N N . TYR A 1 9 ? 13.156 60.614 7.106 1.000 72.688 0 9 TYR AAA N 1 ? +ATOM 38 C CA . TYR A 1 9 ? 11.844 60.908 7.661 1.000 74.538 0 9 TYR AAA CA 1 ? +ATOM 39 C C . TYR A 1 9 ? 11.497 59.835 8.689 1.000 74.272 0 9 TYR AAA C 1 ? +ATOM 40 O O . TYR A 1 9 ? 11.944 58.695 8.579 1.000 71.853 0 9 TYR AAA O 1 ? +ATOM 41 C CB . TYR A 1 9 ? 10.801 61.044 6.547 1.000 77.424 0 9 TYR AAA CB 1 ? +ATOM 42 C CG . TYR A 1 9 ? 10.328 59.758 5.914 1.000 79.422 0 9 TYR AAA CG 1 ? +ATOM 43 C CD1 . TYR A 1 9 ? 9.418 58.932 6.558 1.000 79.800 0 9 TYR AAA CD1 1 ? +ATOM 44 C CD2 . TYR A 1 9 ? 10.776 59.370 4.660 1.000 80.457 0 9 TYR AAA CD2 1 ? +ATOM 45 C CE1 . TYR A 1 9 ? 8.974 57.752 5.982 1.000 78.845 0 9 TYR AAA CE1 1 ? +ATOM 46 C CE2 . TYR A 1 9 ? 10.345 58.191 4.071 1.000 80.660 0 9 TYR AAA CE2 1 ? +ATOM 47 C CZ . TYR A 1 9 ? 9.440 57.379 4.733 1.000 78.989 0 9 TYR AAA CZ 1 ? +ATOM 48 O OH . TYR A 1 9 ? 9.003 56.208 4.158 1.000 75.560 0 9 TYR AAA OH 1 ? +ATOM 49 N N . ARG A 1 10 ? 10.705 60.219 9.696 1.000 77.592 0 10 ARG AAA N 1 ? +ATOM 50 C CA . ARG A 1 10 ? 10.400 59.341 10.814 1.000 78.579 0 10 ARG AAA CA 1 ? +ATOM 51 C C . ARG A 1 10 ? 9.011 58.740 10.612 1.000 77.062 0 10 ARG AAA C 1 ? +ATOM 52 O O . ARG A 1 10 ? 8.197 59.274 9.862 1.000 78.962 0 10 ARG AAA O 1 ? +ATOM 53 C CB . ARG A 1 10 ? 10.525 60.098 12.142 1.000 81.083 0 10 ARG AAA CB 1 ? +ATOM 54 C CG . ARG A 1 10 ? 11.914 60.670 12.401 1.000 83.744 0 10 ARG AAA CG 1 ? +ATOM 55 C CD . ARG A 1 10 ? 12.050 61.476 13.686 1.000 86.889 0 10 ARG AAA CD 1 ? +ATOM 56 N NE . ARG A 1 10 ? 12.173 60.639 14.876 1.000 87.851 0 10 ARG AAA NE 1 ? +ATOM 57 C CZ . ARG A 1 10 ? 11.166 60.067 15.535 1.000 89.522 0 10 ARG AAA CZ 1 ? +ATOM 58 N NH1 . ARG A 1 10 ? 9.910 60.398 15.279 1.000 89.056 0 10 ARG AAA NH1 1 ? +ATOM 59 N NH2 . ARG A 1 10 ? 11.425 59.190 16.492 1.000 90.381 0 10 ARG AAA NH2 1 ? +ATOM 60 N N . GLN A 1 11 ? 8.767 57.617 11.295 1.000 74.680 0 11 GLN AAA N 1 ? +ATOM 61 C CA . GLN A 1 11 ? 7.593 56.790 11.078 1.000 75.760 0 11 GLN AAA CA 1 ? +ATOM 62 C C . GLN A 1 11 ? 7.567 55.718 12.163 1.000 77.585 0 11 GLN AAA C 1 ? +ATOM 63 O O . GLN A 1 11 ? 8.616 55.373 12.705 1.000 76.888 0 11 GLN AAA O 1 ? +ATOM 64 C CB . GLN A 1 11 ? 7.655 56.152 9.687 1.000 76.466 0 11 GLN AAA CB 1 ? +ATOM 65 C CG . GLN A 1 11 ? 6.438 55.308 9.327 1.000 76.863 0 11 GLN AAA CG 1 ? +ATOM 66 C CD . GLN A 1 11 ? 6.566 54.662 7.969 1.000 74.736 0 11 GLN AAA CD 1 ? +ATOM 67 O OE1 . GLN A 1 11 ? 7.601 54.752 7.311 1.000 74.897 0 11 GLN AAA OE1 1 ? +ATOM 68 N NE2 . GLN A 1 11 ? 5.509 53.991 7.543 1.000 74.114 0 11 GLN AAA NE2 1 ? +ATOM 69 N N . GLU A 1 12 ? 6.373 55.189 12.465 1.000 78.949 0 12 GLU AAA N 1 ? +ATOM 70 C CA . GLU A 1 12 ? 6.246 54.130 13.454 1.000 77.186 0 12 GLU AAA CA 1 ? +ATOM 71 C C . GLU A 1 12 ? 5.395 52.985 12.906 1.000 74.967 0 12 GLU AAA C 1 ? +ATOM 72 O O . GLU A 1 12 ? 4.206 53.164 12.660 1.000 73.754 0 12 GLU AAA O 1 ? +ATOM 73 C CB . GLU A 1 12 ? 5.631 54.668 14.747 1.000 77.578 0 12 GLU AAA CB 1 ? +ATOM 74 C CG . GLU A 1 12 ? 5.771 53.707 15.914 1.000 77.565 0 12 GLU AAA CG 1 ? +ATOM 75 C CD . GLU A 1 12 ? 4.706 53.844 16.985 1.000 80.164 0 12 GLU AAA CD 1 ? +ATOM 76 O OE1 . GLU A 1 12 ? 4.686 54.890 17.662 1.000 80.455 0 12 GLU AAA OE1 1 ? +ATOM 77 O OE2 . GLU A 1 12 ? 3.895 52.903 17.131 1.000 81.794 0 12 GLU AAA OE2 1 ? +ATOM 78 N N . LEU A 1 13 ? 6.025 51.814 12.733 1.000 75.544 0 13 LEU AAA N 1 ? +ATOM 79 C CA . LEU A 1 13 ? 5.329 50.557 12.496 1.000 77.379 0 13 LEU AAA CA 1 ? +ATOM 80 C C . LEU A 1 13 ? 5.669 49.594 13.631 1.000 77.513 0 13 LEU AAA C 1 ? +ATOM 81 O O . LEU A 1 13 ? 6.808 49.565 14.092 1.000 76.944 0 13 LEU AAA O 1 ? +ATOM 82 C CB . LEU A 1 13 ? 5.768 49.932 11.162 1.000 77.502 0 13 LEU AAA CB 1 ? +ATOM 83 C CG . LEU A 1 13 ? 5.723 50.809 9.910 1.000 78.222 0 13 LEU AAA CG 1 ? +ATOM 84 C CD1 . LEU A 1 13 ? 4.482 51.688 9.877 1.000 80.296 0 13 LEU AAA CD1 1 ? +ATOM 85 C CD2 . LEU A 1 13 ? 6.987 51.646 9.781 1.000 79.388 0 13 LEU AAA CD2 1 ? +ATOM 86 N N . ASN A 1 14 ? 4.678 48.801 14.060 1.000 80.493 0 14 ASN AAA N 1 ? +ATOM 87 C CA . ASN A 1 14 ? 4.905 47.650 14.923 1.000 81.812 0 14 ASN AAA CA 1 ? +ATOM 88 C C . ASN A 1 14 ? 5.700 48.056 16.165 1.000 85.653 0 14 ASN AAA C 1 ? +ATOM 89 O O . ASN A 1 14 ? 6.701 47.421 16.496 1.000 86.091 0 14 ASN AAA O 1 ? +ATOM 90 C CB . ASN A 1 14 ? 5.634 46.520 14.183 1.000 81.044 0 14 ASN AAA CB 1 ? +ATOM 91 C CG . ASN A 1 14 ? 4.919 45.990 12.955 1.000 79.502 0 14 ASN AAA CG 1 ? +ATOM 92 O OD1 . ASN A 1 14 ? 5.506 45.226 12.192 1.000 76.079 0 14 ASN AAA OD1 1 ? +ATOM 93 N ND2 . ASN A 1 14 ? 3.668 46.370 12.742 1.000 79.860 0 14 ASN AAA ND2 1 ? +ATOM 94 N N . LYS A 1 15 ? 5.251 49.129 16.833 1.000 88.276 0 15 LYS AAA N 1 ? +ATOM 95 C CA . LYS A 1 15 ? 5.828 49.598 18.087 1.000 89.888 0 15 LYS AAA CA 1 ? +ATOM 96 C C . LYS A 1 15 ? 7.336 49.831 17.958 1.000 88.902 0 15 LYS AAA C 1 ? +ATOM 97 O O . LYS A 1 15 ? 8.081 49.622 18.917 1.000 88.467 0 15 LYS AAA O 1 ? +ATOM 98 C CB . LYS A 1 15 ? 5.518 48.608 19.217 1.000 90.274 0 15 LYS AAA CB 1 ? +ATOM 99 C CG . LYS A 1 15 ? 4.038 48.376 19.485 1.000 92.698 0 15 LYS AAA CG 1 ? +ATOM 100 C CD . LYS A 1 15 ? 3.760 47.486 20.679 1.000 93.768 0 15 LYS AAA CD 1 ? +ATOM 101 C CE . LYS A 1 15 ? 2.281 47.243 20.892 1.000 96.379 0 15 LYS AAA CE 1 ? +ATOM 102 N NZ . LYS A 1 15 ? 2.035 46.290 21.999 1.000 97.805 0 15 LYS AAA NZ 1 ? +ATOM 103 N N . THR A 1 16 ? 7.778 50.291 16.780 1.000 86.693 0 16 THR AAA N 1 ? +ATOM 104 C CA . THR A 1 16 ? 9.166 50.674 16.568 1.000 86.147 0 16 THR AAA CA 1 ? +ATOM 105 C C . THR A 1 16 ? 9.210 51.955 15.737 1.000 81.038 0 16 THR AAA C 1 ? +ATOM 106 O O . THR A 1 16 ? 8.275 52.253 15.000 1.000 77.345 0 16 THR AAA O 1 ? +ATOM 107 C CB . THR A 1 16 ? 9.976 49.548 15.906 1.000 89.151 0 16 THR AAA CB 1 ? +ATOM 108 O OG1 . THR A 1 16 ? 9.263 49.086 14.758 1.000 93.825 0 16 THR AAA OG1 1 ? +ATOM 109 C CG2 . THR A 1 16 ? 10.244 48.382 16.832 1.000 89.235 0 16 THR AAA CG2 1 ? +ATOM 110 N N . ILE A 1 17 ? 10.312 52.700 15.869 1.000 78.588 0 17 ILE AAA N 1 ? +ATOM 111 C CA . ILE A 1 17 ? 10.523 53.924 15.112 1.000 77.200 0 17 ILE AAA CA 1 ? +ATOM 112 C C . ILE A 1 17 ? 11.390 53.596 13.896 1.000 69.871 0 17 ILE AAA C 1 ? +ATOM 113 O O . ILE A 1 17 ? 12.413 52.935 14.031 1.000 66.977 0 17 ILE AAA O 1 ? +ATOM 114 C CB . ILE A 1 17 ? 11.129 55.034 15.999 1.000 80.129 0 17 ILE AAA CB 1 ? +ATOM 115 C CG1 . ILE A 1 17 ? 12.323 54.539 16.826 1.000 83.953 0 17 ILE AAA CG1 1 ? +ATOM 116 C CG2 . ILE A 1 17 ? 10.048 55.640 16.882 1.000 79.193 0 17 ILE AAA CG2 1 ? +ATOM 117 C CD1 . ILE A 1 17 ? 13.158 55.641 17.452 1.000 86.078 0 17 ILE AAA CD1 1 ? +ATOM 118 N N . TRP A 1 18 ? 10.942 54.030 12.710 1.000 66.031 0 18 TRP AAA N 1 ? +ATOM 119 C CA . TRP A 1 18 ? 11.674 53.821 11.472 1.000 63.901 0 18 TRP AAA CA 1 ? +ATOM 120 C C . TRP A 1 18 ? 12.133 55.166 10.918 1.000 64.276 0 18 TRP AAA C 1 ? +ATOM 121 O O . TRP A 1 18 ? 11.313 55.977 10.501 1.000 66.898 0 18 TRP AAA O 1 ? +ATOM 122 C CB . TRP A 1 18 ? 10.826 53.057 10.445 1.000 62.069 0 18 TRP AAA CB 1 ? +ATOM 123 C CG . TRP A 1 18 ? 10.667 51.600 10.748 1.000 60.439 0 18 TRP AAA CG 1 ? +ATOM 124 C CD1 . TRP A 1 18 ? 9.956 51.046 11.771 1.000 61.341 0 18 TRP AAA CD1 1 ? +ATOM 125 C CD2 . TRP A 1 18 ? 11.251 50.501 10.027 1.000 59.263 0 18 TRP AAA CD2 1 ? +ATOM 126 N NE1 . TRP A 1 18 ? 10.050 49.680 11.733 1.000 60.596 0 18 TRP AAA NE1 1 ? +ATOM 127 C CE2 . TRP A 1 18 ? 10.838 49.317 10.674 1.000 59.562 0 18 TRP AAA CE2 1 ? +ATOM 128 C CE3 . TRP A 1 18 ? 12.072 50.399 8.901 1.000 59.060 0 18 TRP AAA CE3 1 ? +ATOM 129 C CZ2 . TRP A 1 18 ? 11.220 48.052 10.227 1.000 60.538 0 18 TRP AAA CZ2 1 ? +ATOM 130 C CZ3 . TRP A 1 18 ? 12.454 49.149 8.463 1.000 58.726 0 18 TRP AAA CZ3 1 ? +ATOM 131 C CH2 . TRP A 1 18 ? 12.033 47.993 9.118 1.000 58.713 0 18 TRP AAA CH2 1 ? +ATOM 132 N N . GLU A 1 19 ? 13.451 55.380 10.908 1.000 64.710 0 19 GLU AAA N 1 ? +ATOM 133 C CA . GLU A 1 19 ? 14.038 56.606 10.397 1.000 67.322 0 19 GLU AAA CA 1 ? +ATOM 134 C C . GLU A 1 19 ? 14.856 56.257 9.156 1.000 66.081 0 19 GLU AAA C 1 ? +ATOM 135 O O . GLU A 1 19 ? 16.001 55.820 9.266 1.000 64.144 0 19 GLU AAA O 1 ? +ATOM 136 C CB . GLU A 1 19 ? 14.861 57.270 11.505 1.000 70.308 0 19 GLU AAA CB 1 ? +ATOM 137 C CG . GLU A 1 19 ? 15.257 58.707 11.206 1.000 74.078 0 19 GLU AAA CG 1 ? +ATOM 138 C CD . GLU A 1 19 ? 15.727 59.513 12.409 1.000 77.709 0 19 GLU AAA CD 1 ? +ATOM 139 O OE1 . GLU A 1 19 ? 15.892 60.741 12.260 1.000 80.484 0 19 GLU AAA OE1 1 ? +ATOM 140 O OE2 . GLU A 1 19 ? 15.936 58.917 13.491 1.000 76.586 0 19 GLU AAA OE2 1 ? +ATOM 141 N N . VAL A 1 20 ? 14.247 56.441 7.977 1.000 66.325 0 20 VAL AAA N 1 ? +ATOM 142 C CA . VAL A 1 20 ? 14.834 55.990 6.724 1.000 67.710 0 20 VAL AAA CA 1 ? +ATOM 143 C C . VAL A 1 20 ? 15.033 57.187 5.797 1.000 70.984 0 20 VAL AAA C 1 ? +ATOM 144 O O . VAL A 1 20 ? 14.347 58.194 5.944 1.000 73.548 0 20 VAL AAA O 1 ? +ATOM 145 C CB . VAL A 1 20 ? 13.962 54.908 6.055 1.000 66.123 0 20 VAL AAA CB 1 ? +ATOM 146 C CG1 . VAL A 1 20 ? 13.774 53.702 6.962 1.000 64.074 0 20 VAL AAA CG1 1 ? +ATOM 147 C CG2 . VAL A 1 20 ? 12.611 55.444 5.605 1.000 67.442 0 20 VAL AAA CG2 1 ? +ATOM 148 N N . PRO A 1 21 ? 15.965 57.114 4.815 1.000 73.444 0 21 PRO AAA N 1 ? +ATOM 149 C CA . PRO A 1 21 ? 16.074 58.131 3.770 1.000 74.534 0 21 PRO AAA CA 1 ? +ATOM 150 C C . PRO A 1 21 ? 14.790 58.272 2.959 1.000 80.649 0 21 PRO AAA C 1 ? +ATOM 151 O O . PRO A 1 21 ? 13.982 57.347 2.889 1.000 83.552 0 21 PRO AAA O 1 ? +ATOM 152 C CB . PRO A 1 21 ? 17.200 57.634 2.854 1.000 72.559 0 21 PRO AAA CB 1 ? +ATOM 153 C CG . PRO A 1 21 ? 17.999 56.690 3.721 1.000 72.153 0 21 PRO AAA CG 1 ? +ATOM 154 C CD . PRO A 1 21 ? 16.994 56.073 4.674 1.000 72.220 0 21 PRO AAA CD 1 ? +ATOM 155 N N . GLU A 1 22 ? 14.644 59.439 2.324 1.000 86.158 0 22 GLU AAA N 1 ? +ATOM 156 C CA . GLU A 1 22 ? 13.436 59.812 1.605 1.000 87.739 0 22 GLU AAA CA 1 ? +ATOM 157 C C . GLU A 1 22 ? 13.218 58.906 0.394 1.000 83.340 0 22 GLU AAA C 1 ? +ATOM 158 O O . GLU A 1 22 ? 12.082 58.753 -0.049 1.000 83.373 0 22 GLU AAA O 1 ? +ATOM 159 C CB . GLU A 1 22 ? 13.512 61.284 1.179 1.000 97.054 0 22 GLU AAA CB 1 ? +ATOM 160 C CG . GLU A 1 22 ? 14.417 61.560 -0.021 1.000 104.449 0 22 GLU AAA CG 1 ? +ATOM 161 C CD . GLU A 1 22 ? 15.909 61.340 0.184 1.000 109.124 0 22 GLU AAA CD 1 ? +ATOM 162 O OE1 . GLU A 1 22 ? 16.529 62.145 0.913 1.000 111.332 0 22 GLU AAA OE1 1 ? +ATOM 163 O OE2 . GLU A 1 22 ? 16.452 60.361 -0.385 1.000 108.862 0 22 GLU AAA OE2 1 ? +ATOM 164 N N . ARG A 1 23 ? 14.304 58.322 -0.139 1.000 78.928 0 23 ARG AAA N 1 ? +ATOM 165 C CA . ARG A 1 23 ? 14.250 57.525 -1.357 1.000 76.082 0 23 ARG AAA CA 1 ? +ATOM 166 C C . ARG A 1 23 ? 13.413 56.261 -1.160 1.000 72.061 0 23 ARG AAA C 1 ? +ATOM 167 O O . ARG A 1 23 ? 12.927 55.691 -2.134 1.000 72.231 0 23 ARG AAA O 1 ? +ATOM 168 C CB . ARG A 1 23 ? 15.655 57.135 -1.826 1.000 75.242 0 23 ARG AAA CB 1 ? +ATOM 169 C CG . ARG A 1 23 ? 16.395 56.198 -0.883 1.000 73.577 0 23 ARG AAA CG 1 ? +ATOM 170 C CD . ARG A 1 23 ? 17.826 55.939 -1.303 1.000 72.990 0 23 ARG AAA CD 1 ? +ATOM 171 N NE . ARG A 1 23 ? 17.907 55.207 -2.560 1.000 74.774 0 23 ARG AAA NE 1 ? +ATOM 172 C CZ . ARG A 1 23 ? 18.998 54.601 -3.022 1.000 76.340 0 23 ARG AAA CZ 1 ? +ATOM 173 N NH1 . ARG A 1 23 ? 20.104 54.561 -2.297 1.000 77.889 0 23 ARG AAA NH1 1 ? +ATOM 174 N NH2 . ARG A 1 23 ? 18.971 54.012 -4.206 1.000 76.466 0 23 ARG AAA NH2 1 ? +ATOM 175 N N . TYR A 1 24 ? 13.265 55.820 0.093 1.000 68.374 0 24 TYR AAA N 1 ? +ATOM 176 C CA . TYR A 1 24 ? 12.466 54.646 0.397 1.000 68.637 0 24 TYR AAA CA 1 ? +ATOM 177 C C . TYR A 1 24 ? 11.060 55.087 0.799 1.000 71.172 0 24 TYR AAA C 1 ? +ATOM 178 O O . TYR A 1 24 ? 10.873 55.696 1.850 1.000 74.021 0 24 TYR AAA O 1 ? +ATOM 179 C CB . TYR A 1 24 ? 13.190 53.801 1.449 1.000 65.256 0 24 TYR AAA CB 1 ? +ATOM 180 C CG . TYR A 1 24 ? 14.586 53.405 1.035 1.000 62.490 0 24 TYR AAA CG 1 ? +ATOM 181 C CD1 . TYR A 1 24 ? 14.814 52.708 -0.143 1.000 60.767 0 24 TYR AAA CD1 1 ? +ATOM 182 C CD2 . TYR A 1 24 ? 15.686 53.757 1.799 1.000 61.821 0 24 TYR AAA CD2 1 ? +ATOM 183 C CE1 . TYR A 1 24 ? 16.092 52.354 -0.541 1.000 59.476 0 24 TYR AAA CE1 1 ? +ATOM 184 C CE2 . TYR A 1 24 ? 16.971 53.403 1.420 1.000 61.182 0 24 TYR AAA CE2 1 ? +ATOM 185 C CZ . TYR A 1 24 ? 17.176 52.698 0.247 1.000 59.969 0 24 TYR AAA CZ 1 ? +ATOM 186 O OH . TYR A 1 24 ? 18.452 52.356 -0.131 1.000 59.222 0 24 TYR AAA OH 1 ? +ATOM 187 N N . GLN A 1 25 ? 10.082 54.779 -0.065 1.000 72.067 0 25 GLN AAA N 1 ? +ATOM 188 C CA . GLN A 1 25 ? 8.705 55.214 0.113 1.000 72.074 0 25 GLN AAA CA 1 ? +ATOM 189 C C . GLN A 1 25 ? 7.804 54.008 0.367 1.000 71.563 0 25 GLN AAA C 1 ? +ATOM 190 O O . GLN A 1 25 ? 8.133 52.889 -0.019 1.000 71.423 0 25 GLN AAA O 1 ? +ATOM 191 C CB . GLN A 1 25 ? 8.222 55.961 -1.132 1.000 73.540 0 25 GLN AAA CB 1 ? +ATOM 192 C CG . GLN A 1 25 ? 8.834 57.344 -1.303 1.000 75.793 0 25 GLN AAA CG 1 ? +ATOM 193 C CD . GLN A 1 25 ? 8.328 58.336 -0.282 1.000 76.546 0 25 GLN AAA CD 1 ? +ATOM 194 O OE1 . GLN A 1 25 ? 7.126 58.527 -0.121 1.000 77.935 0 25 GLN AAA OE1 1 ? +ATOM 195 N NE2 . GLN A 1 25 ? 9.244 58.983 0.420 1.000 76.491 0 25 GLN AAA NE2 1 ? +ATOM 196 N N . ASN A 1 26 ? 6.672 54.269 1.031 1.000 71.903 0 26 ASN AAA N 1 ? +ATOM 197 C CA . ASN A 1 26 ? 5.556 53.340 1.129 1.000 72.364 0 26 ASN AAA CA 1 ? +ATOM 198 C C . ASN A 1 26 ? 5.934 52.122 1.969 1.000 69.194 0 26 ASN AAA C 1 ? +ATOM 199 O O . ASN A 1 26 ? 5.479 51.016 1.686 1.000 69.280 0 26 ASN AAA O 1 ? +ATOM 200 C CB . ASN A 1 26 ? 5.046 52.906 -0.251 1.000 75.152 0 26 ASN AAA CB 1 ? +ATOM 201 C CG . ASN A 1 26 ? 4.757 54.071 -1.176 1.000 79.451 0 26 ASN AAA CG 1 ? +ATOM 202 O OD1 . ASN A 1 26 ? 3.983 54.964 -0.835 1.000 85.107 0 26 ASN AAA OD1 1 ? +ATOM 203 N ND2 . ASN A 1 26 ? 5.374 54.079 -2.347 1.000 79.247 0 26 ASN AAA ND2 1 ? +ATOM 204 N N . LEU A 1 27 ? 6.734 52.333 3.020 1.000 66.830 0 27 LEU AAA N 1 ? +ATOM 205 C CA . LEU A 1 27 ? 7.116 51.249 3.911 1.000 64.978 0 27 LEU AAA CA 1 ? +ATOM 206 C C . LEU A 1 27 ? 5.860 50.561 4.442 1.000 66.590 0 27 LEU AAA C 1 ? +ATOM 207 O O . LEU A 1 27 ? 4.827 51.202 4.613 1.000 70.241 0 27 LEU AAA O 1 ? +ATOM 208 C CB . LEU A 1 27 ? 7.986 51.789 5.052 1.000 64.462 0 27 LEU AAA CB 1 ? +ATOM 209 C CG . LEU A 1 27 ? 9.493 51.798 4.783 1.000 63.938 0 27 LEU AAA CG 1 ? +ATOM 210 C CD1 . LEU A 1 27 ? 9.867 52.845 3.743 1.000 65.083 0 27 LEU AAA CD1 1 ? +ATOM 211 C CD2 . LEU A 1 27 ? 10.275 52.027 6.067 1.000 62.852 0 27 LEU AAA CD2 1 ? +ATOM 212 N N . SER A 1 28 ? 5.954 49.245 4.672 1.000 66.447 0 28 SER AAA N 1 ? +ATOM 213 C CA . SER A 1 28 ? 4.861 48.476 5.246 1.000 66.285 0 28 SER AAA CA 1 ? +ATOM 214 C C . SER A 1 28 ? 5.403 47.181 5.844 1.000 65.438 0 28 SER AAA C 1 ? +ATOM 215 O O . SER A 1 28 ? 6.149 46.465 5.181 1.000 61.775 0 28 SER AAA O 1 ? +ATOM 216 C CB . SER A 1 28 ? 3.788 48.197 4.221 1.000 66.835 0 28 SER AAA CB 1 ? +ATOM 217 O OG . SER A 1 28 ? 4.283 47.384 3.167 1.000 66.490 0 28 SER AAA OG 1 ? +ATOM 218 N N . PRO A 1 29 ? 5.032 46.826 7.098 1.000 69.858 0 29 PRO AAA N 1 ? +ATOM 219 C CA . PRO A 1 29 ? 5.594 45.648 7.762 1.000 71.531 0 29 PRO AAA CA 1 ? +ATOM 220 C C . PRO A 1 29 ? 5.223 44.354 7.045 1.000 72.300 0 29 PRO AAA C 1 ? +ATOM 221 O O . PRO A 1 29 ? 4.050 44.005 6.947 1.000 73.944 0 29 PRO AAA O 1 ? +ATOM 222 C CB . PRO A 1 29 ? 4.989 45.687 9.175 1.000 70.564 0 29 PRO AAA CB 1 ? +ATOM 223 C CG . PRO A 1 29 ? 3.718 46.494 9.014 1.000 72.410 0 29 PRO AAA CG 1 ? +ATOM 224 C CD . PRO A 1 29 ? 4.033 47.510 7.934 1.000 71.944 0 29 PRO AAA CD 1 ? +ATOM 225 N N . VAL A 1 30 ? 6.246 43.657 6.545 1.000 75.091 0 30 VAL AAA N 1 ? +ATOM 226 C CA . VAL A 1 30 ? 6.064 42.384 5.869 1.000 78.412 0 30 VAL AAA CA 1 ? +ATOM 227 C C . VAL A 1 30 ? 6.692 41.292 6.738 1.000 82.290 0 30 VAL AAA C 1 ? +ATOM 228 O O . VAL A 1 30 ? 7.798 40.829 6.473 1.000 82.277 0 30 VAL AAA O 1 ? +ATOM 229 C CB . VAL A 1 30 ? 6.632 42.428 4.434 1.000 77.818 0 30 VAL AAA CB 1 ? +ATOM 230 C CG1 . VAL A 1 30 ? 8.134 42.682 4.390 1.000 75.221 0 30 VAL AAA CG1 1 ? +ATOM 231 C CG2 . VAL A 1 30 ? 6.278 41.176 3.646 1.000 82.293 0 30 VAL AAA CG2 1 ? +ATOM 232 N N . GLY A 1 31 ? 5.973 40.902 7.798 1.000 90.632 0 31 GLY AAA N 1 ? +ATOM 233 C CA . GLY A 1 31 ? 6.424 39.852 8.697 1.000 97.765 0 31 GLY AAA CA 1 ? +ATOM 234 C C . GLY A 1 31 ? 7.568 40.315 9.598 1.000 105.623 0 31 GLY AAA C 1 ? +ATOM 235 O O . GLY A 1 31 ? 7.708 41.508 9.861 1.000 106.286 0 31 GLY AAA O 1 ? +ATOM 236 N N . SER A 1 32 ? 8.379 39.351 10.059 1.000 113.484 0 32 SER AAA N 1 ? +ATOM 237 C CA . SER A 1 32 ? 9.478 39.612 10.977 1.000 117.667 0 32 SER AAA CA 1 ? +ATOM 238 C C . SER A 1 32 ? 10.796 39.121 10.379 1.000 120.006 0 32 SER AAA C 1 ? +ATOM 239 O O . SER A 1 32 ? 10.804 38.441 9.353 1.000 112.208 0 32 SER AAA O 1 ? +ATOM 240 C CB . SER A 1 32 ? 9.217 38.973 12.321 1.000 116.996 0 32 SER AAA CB 1 ? +ATOM 241 O OG . SER A 1 32 ? 9.195 37.556 12.219 1.000 114.184 0 32 SER AAA OG 1 ? +ATOM 242 N N . GLY A 1 33 ? 11.902 39.479 11.045 1.000 126.479 0 33 GLY AAA N 1 ? +ATOM 243 C CA . GLY A 1 33 ? 13.240 39.071 10.644 1.000 129.672 0 33 GLY AAA CA 1 ? +ATOM 244 C C . GLY A 1 33 ? 14.062 38.572 11.832 1.000 133.730 0 33 GLY AAA C 1 ? +ATOM 245 O O . GLY A 1 33 ? 13.623 38.667 12.978 1.000 130.214 0 33 GLY AAA O 1 ? +ATOM 246 N N . ALA A 1 34 ? 15.260 38.047 11.541 1.000 137.736 0 34 ALA AAA N 1 ? +ATOM 247 C CA . ALA A 1 34 ? 16.121 37.446 12.550 1.000 135.711 0 34 ALA AAA CA 1 ? +ATOM 248 C C . ALA A 1 34 ? 16.802 38.536 13.388 1.000 134.386 0 34 ALA AAA C 1 ? +ATOM 249 O O . ALA A 1 34 ? 17.788 39.118 12.889 1.000 137.805 0 34 ALA AAA O 1 ? +ATOM 250 C CB . ALA A 1 34 ? 17.136 36.540 11.892 1.000 131.496 0 34 ALA AAA CB 1 ? +ATOM 251 N N . TYR A 1 35 ? 16.430 38.797 14.561 0.000 113.520 0 35 TYR AAA N 1 ? +ATOM 252 C CA . TYR A 1 35 ? 16.907 39.910 15.367 0.000 105.110 0 35 TYR AAA CA 1 ? +ATOM 253 C C . TYR A 1 35 ? 16.608 41.234 14.667 0.000 97.740 0 35 TYR AAA C 1 ? +ATOM 254 O O . TYR A 1 35 ? 17.477 42.100 14.585 0.000 96.940 0 35 TYR AAA O 1 ? +ATOM 255 C CB . TYR A 1 35 ? 18.410 39.801 15.644 0.000 104.410 0 35 TYR AAA CB 1 ? +ATOM 256 C CG . TYR A 1 35 ? 18.792 38.896 16.787 0.000 103.860 0 35 TYR AAA CG 1 ? +ATOM 257 C CD1 . TYR A 1 35 ? 18.452 39.212 18.091 0.000 103.500 0 35 TYR AAA CD1 1 ? +ATOM 258 C CD2 . TYR A 1 35 ? 19.511 37.733 16.570 0.000 103.580 0 35 TYR AAA CD2 1 ? +ATOM 259 C CE1 . TYR A 1 35 ? 18.808 38.393 19.149 0.000 103.290 0 35 TYR AAA CE1 1 ? +ATOM 260 C CE2 . TYR A 1 35 ? 19.874 36.901 17.616 0.000 103.530 0 35 TYR AAA CE2 1 ? +ATOM 261 C CZ . TYR A 1 35 ? 19.521 37.232 18.912 0.000 103.360 0 35 TYR AAA CZ 1 ? +ATOM 262 O OH . TYR A 1 35 ? 19.876 36.414 19.957 0.000 103.400 0 35 TYR AAA OH 1 ? +ATOM 263 N N . GLY A 1 36 ? 15.379 41.344 14.135 1.000 83.566 0 36 GLY AAA N 1 ? +ATOM 264 C CA . GLY A 1 36 ? 14.972 42.604 13.483 1.000 82.807 0 36 GLY AAA CA 1 ? +ATOM 265 C C . GLY A 1 36 ? 13.549 42.549 12.926 1.000 82.158 0 36 GLY AAA C 1 ? +ATOM 266 O O . GLY A 1 36 ? 12.853 41.542 13.062 1.000 88.741 0 36 GLY AAA O 1 ? +ATOM 267 N N . SER A 1 37 ? 13.141 43.661 12.305 1.000 73.623 0 37 SER AAA N 1 ? +ATOM 268 C CA . SER A 1 37 ? 11.850 43.795 11.654 1.000 68.789 0 37 SER AAA CA 1 ? +ATOM 269 C C . SER A 1 37 ? 12.084 44.226 10.211 1.000 65.453 0 37 SER AAA C 1 ? +ATOM 270 O O . SER A 1 37 ? 12.971 45.031 9.951 1.000 69.012 0 37 SER AAA O 1 ? +ATOM 271 C CB . SER A 1 37 ? 10.987 44.782 12.394 1.000 72.116 0 37 SER AAA CB 1 ? +ATOM 272 O OG . SER A 1 37 ? 9.737 44.963 11.745 1.000 77.081 0 37 SER AAA OG 1 ? +ATOM 273 N N . VAL A 1 38 ? 11.293 43.682 9.280 1.000 60.655 0 38 VAL AAA N 1 ? +ATOM 274 C CA . VAL A 1 38 ? 11.493 43.928 7.862 1.000 58.407 0 38 VAL AAA CA 1 ? +ATOM 275 C C . VAL A 1 38 ? 10.258 44.635 7.312 1.000 57.951 0 38 VAL AAA C 1 ? +ATOM 276 O O . VAL A 1 38 ? 9.137 44.201 7.558 1.000 59.272 0 38 VAL AAA O 1 ? +ATOM 277 C CB . VAL A 1 38 ? 11.777 42.617 7.103 1.000 59.198 0 38 VAL AAA CB 1 ? +ATOM 278 C CG1 . VAL A 1 38 ? 11.953 42.842 5.608 1.000 60.007 0 38 VAL AAA CG1 1 ? +ATOM 279 C CG2 . VAL A 1 38 ? 12.986 41.891 7.666 1.000 58.109 0 38 VAL AAA CG2 1 ? +ATOM 280 N N . CYS A 1 39 ? 10.485 45.721 6.562 1.000 56.782 0 39 CYS AAA N 1 ? +ATOM 281 C CA . CYS A 1 39 ? 9.428 46.453 5.884 1.000 56.666 0 39 CYS AAA CA 1 ? +ATOM 282 C C . CYS A 1 39 ? 9.696 46.472 4.381 1.000 55.077 0 39 CYS AAA C 1 ? +ATOM 283 O O . CYS A 1 39 ? 10.810 46.773 3.956 1.000 53.843 0 39 CYS AAA O 1 ? +ATOM 284 C CB . CYS A 1 39 ? 9.338 47.891 6.388 1.000 58.115 0 39 CYS AAA CB 1 ? +ATOM 285 S SG . CYS A 1 39 ? 8.500 48.063 7.986 1.000 62.035 0 39 CYS AAA SG 1 ? +ATOM 286 N N . ALA A 1 40 ? 8.663 46.178 3.582 1.000 54.370 0 40 ALA AAA N 1 ? +ATOM 287 C CA . ALA A 1 40 ? 8.742 46.372 2.143 1.000 55.863 0 40 ALA AAA CA 1 ? +ATOM 288 C C . ALA A 1 40 ? 8.731 47.868 1.853 1.000 57.927 0 40 ALA AAA C 1 ? +ATOM 289 O O . ALA A 1 40 ? 8.156 48.636 2.617 1.000 60.508 0 40 ALA AAA O 1 ? +ATOM 290 C CB . ALA A 1 40 ? 7.604 45.669 1.445 1.000 54.994 0 40 ALA AAA CB 1 ? +ATOM 291 N N . ALA A 1 41 ? 9.378 48.270 0.754 1.000 58.231 0 41 ALA AAA N 1 ? +ATOM 292 C CA . ALA A 1 41 ? 9.396 49.666 0.349 1.000 59.356 0 41 ALA AAA CA 1 ? +ATOM 293 C C . ALA A 1 41 ? 9.706 49.788 -1.142 1.000 59.833 0 41 ALA AAA C 1 ? +ATOM 294 O O . ALA A 1 41 ? 10.146 48.836 -1.781 1.000 58.221 0 41 ALA AAA O 1 ? +ATOM 295 C CB . ALA A 1 41 ? 10.403 50.424 1.176 1.000 59.310 0 41 ALA AAA CB 1 ? +ATOM 296 N N . PHE A 1 42 ? 9.471 50.990 -1.671 1.000 61.814 0 42 PHE AAA N 1 ? +ATOM 297 C CA . PHE A 1 42 ? 9.735 51.316 -3.060 1.000 65.407 0 42 PHE AAA CA 1 ? +ATOM 298 C C . PHE A 1 42 ? 10.892 52.310 -3.117 1.000 66.873 0 42 PHE AAA C 1 ? +ATOM 299 O O . PHE A 1 42 ? 10.790 53.410 -2.575 1.000 71.913 0 42 PHE AAA O 1 ? +ATOM 300 C CB . PHE A 1 42 ? 8.463 51.883 -3.697 1.000 68.563 0 42 PHE AAA CB 1 ? +ATOM 301 C CG . PHE A 1 42 ? 8.615 52.391 -5.108 1.000 71.187 0 42 PHE AAA CG 1 ? +ATOM 302 C CD1 . PHE A 1 42 ? 8.881 51.518 -6.153 1.000 71.816 0 42 PHE AAA CD1 1 ? +ATOM 303 C CD2 . PHE A 1 42 ? 8.483 53.743 -5.393 1.000 74.886 0 42 PHE AAA CD2 1 ? +ATOM 304 C CE1 . PHE A 1 42 ? 9.013 51.987 -7.452 1.000 75.598 0 42 PHE AAA CE1 1 ? +ATOM 305 C CE2 . PHE A 1 42 ? 8.619 54.211 -6.691 1.000 77.401 0 42 PHE AAA CE2 1 ? +ATOM 306 C CZ . PHE A 1 42 ? 8.885 53.333 -7.718 1.000 77.705 0 42 PHE AAA CZ 1 ? +ATOM 307 N N . ASP A 1 43 ? 11.996 51.909 -3.757 1.000 65.790 0 43 ASP AAA N 1 ? +ATOM 308 C CA . ASP A 1 43 ? 13.120 52.805 -3.969 1.000 67.210 0 43 ASP AAA CA 1 ? +ATOM 309 C C . ASP A 1 43 ? 12.789 53.701 -5.155 1.000 70.223 0 43 ASP AAA C 1 ? +ATOM 310 O O . ASP A 1 43 ? 12.525 53.203 -6.245 1.000 72.913 0 43 ASP AAA O 1 ? +ATOM 311 C CB . ASP A 1 43 ? 14.426 52.039 -4.185 1.000 66.354 0 43 ASP AAA CB 1 ? +ATOM 312 C CG . ASP A 1 43 ? 15.652 52.926 -4.323 1.000 67.504 0 43 ASP AAA CG 1 ? +ATOM 313 O OD1 . ASP A 1 43 ? 15.485 54.128 -4.600 1.000 69.580 0 43 ASP AAA OD1 1 ? +ATOM 314 O OD2 . ASP A 1 43 ? 16.767 52.409 -4.126 1.000 67.445 0 43 ASP AAA OD2 1 ? +ATOM 315 N N . THR A 1 44 ? 12.816 55.019 -4.927 1.000 73.925 0 44 THR AAA N 1 ? +ATOM 316 C CA . THR A 1 44 ? 12.413 55.988 -5.934 1.000 78.045 0 44 THR AAA CA 1 ? +ATOM 317 C C . THR A 1 44 ? 13.522 56.198 -6.966 1.000 83.238 0 44 THR AAA C 1 ? +ATOM 318 O O . THR A 1 44 ? 13.232 56.572 -8.100 1.000 88.621 0 44 THR AAA O 1 ? +ATOM 319 C CB . THR A 1 44 ? 11.997 57.314 -5.284 1.000 76.579 0 44 THR AAA CB 1 ? +ATOM 320 O OG1 . THR A 1 44 ? 13.099 57.823 -4.533 1.000 75.236 0 44 THR AAA OG1 1 ? +ATOM 321 C CG2 . THR A 1 44 ? 10.795 57.170 -4.377 1.000 76.066 0 44 THR AAA CG2 1 ? +ATOM 322 N N . LYS A 1 45 ? 14.780 55.949 -6.576 1.000 86.586 0 45 LYS AAA N 1 ? +ATOM 323 C CA . LYS A 1 45 ? 15.928 56.244 -7.423 1.000 93.414 0 45 LYS AAA CA 1 ? +ATOM 324 C C . LYS A 1 45 ? 16.115 55.158 -8.484 1.000 95.476 0 45 LYS AAA C 1 ? +ATOM 325 O O . LYS A 1 45 ? 16.550 55.458 -9.595 1.000 97.973 0 45 LYS AAA O 1 ? +ATOM 326 C CB . LYS A 1 45 ? 17.202 56.383 -6.583 1.000 97.354 0 45 LYS AAA CB 1 ? +ATOM 327 C CG . LYS A 1 45 ? 17.112 57.342 -5.400 1.000 101.531 0 45 LYS AAA CG 1 ? +ATOM 328 C CD . LYS A 1 45 ? 16.637 58.743 -5.748 1.000 105.331 0 45 LYS AAA CD 1 ? +ATOM 329 C CE . LYS A 1 45 ? 16.386 59.614 -4.534 1.000 107.720 0 45 LYS AAA CE 1 ? +ATOM 330 N NZ . LYS A 1 45 ? 17.616 59.847 -3.739 1.000 108.378 0 45 LYS AAA NZ 1 ? +ATOM 331 N N . THR A 1 46 ? 15.806 53.902 -8.132 1.000 94.726 0 46 THR AAA N 1 ? +ATOM 332 C CA . THR A 1 46 ? 15.988 52.773 -9.035 1.000 92.399 0 46 THR AAA CA 1 ? +ATOM 333 C C . THR A 1 46 ? 14.646 52.183 -9.471 1.000 89.651 0 46 THR AAA C 1 ? +ATOM 334 O O . THR A 1 46 ? 14.615 51.326 -10.349 1.000 90.016 0 46 THR AAA O 1 ? +ATOM 335 C CB . THR A 1 46 ? 16.854 51.687 -8.384 1.000 90.536 0 46 THR AAA CB 1 ? +ATOM 336 O OG1 . THR A 1 46 ? 16.144 51.183 -7.252 1.000 90.773 0 46 THR AAA OG1 1 ? +ATOM 337 C CG2 . THR A 1 46 ? 18.215 52.192 -7.956 1.000 89.980 0 46 THR AAA CG2 1 ? +ATOM 338 N N . GLY A 1 47 ? 13.543 52.634 -8.860 1.000 87.820 0 47 GLY AAA N 1 ? +ATOM 339 C CA . GLY A 1 47 ? 12.224 52.115 -9.185 1.000 86.971 0 47 GLY AAA CA 1 ? +ATOM 340 C C . GLY A 1 47 ? 12.157 50.606 -8.980 1.000 86.168 0 47 GLY AAA C 1 ? +ATOM 341 O O . GLY A 1 47 ? 11.910 49.863 -9.926 1.000 87.823 0 47 GLY AAA O 1 ? +ATOM 342 N N . HIS A 1 48 ? 12.407 50.171 -7.740 1.000 87.277 0 48 HIS AAA N 1 ? +ATOM 343 C CA . HIS A 1 48 ? 12.442 48.757 -7.395 1.000 87.721 0 48 HIS AAA CA 1 ? +ATOM 344 C C . HIS A 1 48 ? 11.905 48.539 -5.982 1.000 82.051 0 48 HIS AAA C 1 ? +ATOM 345 O O . HIS A 1 48 ? 12.266 49.257 -5.052 1.000 79.206 0 48 HIS AAA O 1 ? +ATOM 346 C CB . HIS A 1 48 ? 13.860 48.187 -7.528 1.000 90.513 0 48 HIS AAA CB 1 ? +ATOM 347 C CG . HIS A 1 48 ? 14.169 47.649 -8.886 1.000 97.143 0 48 HIS AAA CG 1 ? +ATOM 348 N ND1 . HIS A 1 48 ? 15.191 48.127 -9.676 1.000 100.746 0 48 HIS AAA ND1 1 ? +ATOM 349 C CD2 . HIS A 1 48 ? 13.583 46.668 -9.588 1.000 98.319 0 48 HIS AAA CD2 1 ? +ATOM 350 C CE1 . HIS A 1 48 ? 15.211 47.453 -10.818 1.000 103.457 0 48 HIS AAA CE1 1 ? +ATOM 351 N NE2 . HIS A 1 48 ? 14.243 46.561 -10.784 1.000 101.772 0 48 HIS AAA NE2 1 ? +ATOM 352 N N . ARG A 1 49 ? 11.055 47.516 -5.840 1.000 76.365 0 49 ARG AAA N 1 ? +ATOM 353 C CA . ARG A 1 49 ? 10.578 47.077 -4.541 1.000 70.727 0 49 ARG AAA CA 1 ? +ATOM 354 C C . ARG A 1 49 ? 11.774 46.537 -3.756 1.000 62.164 0 49 ARG AAA C 1 ? +ATOM 355 O O . ARG A 1 49 ? 12.525 45.706 -4.260 1.000 57.220 0 49 ARG AAA O 1 ? +ATOM 356 C CB . ARG A 1 49 ? 9.485 46.014 -4.704 1.000 73.116 0 49 ARG AAA CB 1 ? +ATOM 357 C CG . ARG A 1 49 ? 8.294 46.441 -5.553 1.000 78.551 0 49 ARG AAA CG 1 ? +ATOM 358 C CD . ARG A 1 49 ? 7.293 47.305 -4.810 1.000 83.180 0 49 ARG AAA CD 1 ? +ATOM 359 N NE . ARG A 1 49 ? 6.481 46.521 -3.884 1.000 85.640 0 49 ARG AAA NE 1 ? +ATOM 360 C CZ . ARG A 1 49 ? 6.457 46.663 -2.559 1.000 88.290 0 49 ARG AAA CZ 1 ? +ATOM 361 N NH1 . ARG A 1 49 ? 7.203 47.578 -1.959 1.000 88.797 0 49 ARG AAA NH1 1 ? +ATOM 362 N NH2 . ARG A 1 49 ? 5.678 45.879 -1.830 1.000 87.929 0 49 ARG AAA NH2 1 ? +ATOM 363 N N . VAL A 1 50 ? 11.954 47.035 -2.528 1.000 58.174 0 50 VAL AAA N 1 ? +ATOM 364 C CA . VAL A 1 50 ? 13.085 46.655 -1.695 1.000 54.550 0 50 VAL AAA CA 1 ? +ATOM 365 C C . VAL A 1 50 ? 12.571 46.208 -0.330 1.000 49.685 0 50 VAL AAA C 1 ? +ATOM 366 O O . VAL A 1 50 ? 11.529 46.664 0.135 1.000 49.619 0 50 VAL AAA O 1 ? +ATOM 367 C CB . VAL A 1 50 ? 14.099 47.807 -1.540 1.000 55.462 0 50 VAL AAA CB 1 ? +ATOM 368 C CG1 . VAL A 1 50 ? 14.796 48.134 -2.852 1.000 56.841 0 50 VAL AAA CG1 1 ? +ATOM 369 C CG2 . VAL A 1 50 ? 13.461 49.056 -0.954 1.000 56.363 0 50 VAL AAA CG2 1 ? +ATOM 370 N N . ALA A 1 51 ? 13.319 45.298 0.292 1.000 45.024 0 51 ALA AAA N 1 ? +ATOM 371 C CA . ALA A 1 51 ? 13.127 44.970 1.692 1.000 42.715 0 51 ALA AAA CA 1 ? +ATOM 372 C C . ALA A 1 51 ? 14.116 45.788 2.517 1.000 40.058 0 51 ALA AAA C 1 ? +ATOM 373 O O . ALA A 1 51 ? 15.276 45.916 2.135 1.000 40.403 0 51 ALA AAA O 1 ? +ATOM 374 C CB . ALA A 1 51 ? 13.318 43.489 1.906 1.000 42.140 0 51 ALA AAA CB 1 ? +ATOM 375 N N . VAL A 1 52 ? 13.638 46.340 3.635 1.000 39.082 0 52 VAL AAA N 1 ? +ATOM 376 C CA . VAL A 1 52 ? 14.454 47.132 4.542 1.000 39.091 0 52 VAL AAA CA 1 ? +ATOM 377 C C . VAL A 1 52 ? 14.365 46.500 5.926 1.000 39.172 0 52 VAL AAA C 1 ? +ATOM 378 O O . VAL A 1 52 ? 13.280 46.445 6.497 1.000 41.038 0 52 VAL AAA O 1 ? +ATOM 379 C CB . VAL A 1 52 ? 13.991 48.602 4.590 1.000 39.341 0 52 VAL AAA CB 1 ? +ATOM 380 C CG1 . VAL A 1 52 ? 14.898 49.441 5.475 1.000 39.244 0 52 VAL AAA CG1 1 ? +ATOM 381 C CG2 . VAL A 1 52 ? 13.876 49.220 3.203 1.000 39.259 0 52 VAL AAA CG2 1 ? +ATOM 382 N N . LYS A 1 53 ? 15.503 46.049 6.457 1.000 38.965 0 53 LYS AAA N 1 ? +ATOM 383 C CA . LYS A 1 53 ? 15.562 45.430 7.770 1.000 41.414 0 53 LYS AAA CA 1 ? +ATOM 384 C C . LYS A 1 53 ? 16.130 46.427 8.780 1.000 42.396 0 53 LYS AAA C 1 ? +ATOM 385 O O . LYS A 1 53 ? 17.205 46.986 8.573 1.000 40.848 0 53 LYS AAA O 1 ? +ATOM 386 C CB . LYS A 1 53 ? 16.439 44.181 7.684 1.000 44.761 0 53 LYS AAA CB 1 ? +ATOM 387 C CG . LYS A 1 53 ? 16.433 43.254 8.891 1.000 48.640 0 53 LYS AAA CG 1 ? +ATOM 388 C CD . LYS A 1 53 ? 17.515 42.193 8.780 1.000 52.886 0 53 LYS AAA CD 1 ? +ATOM 389 C CE . LYS A 1 53 ? 17.205 40.905 9.512 1.000 57.355 0 53 LYS AAA CE 1 ? +ATOM 390 N NZ . LYS A 1 53 ? 16.982 41.131 10.958 1.000 60.587 0 53 LYS AAA NZ 1 ? +ATOM 391 N N . LYS A 1 54 ? 15.392 46.663 9.869 1.000 44.287 0 54 LYS AAA N 1 ? +ATOM 392 C CA . LYS A 1 54 ? 15.921 47.411 10.997 1.000 45.851 0 54 LYS AAA CA 1 ? +ATOM 393 C C . LYS A 1 54 ? 16.437 46.416 12.030 1.000 45.868 0 54 LYS AAA C 1 ? +ATOM 394 O O . LYS A 1 54 ? 15.651 45.654 12.584 1.000 46.945 0 54 LYS AAA O 1 ? +ATOM 395 C CB . LYS A 1 54 ? 14.859 48.305 11.646 1.000 48.045 0 54 LYS AAA CB 1 ? +ATOM 396 C CG . LYS A 1 54 ? 15.394 49.177 12.777 1.000 50.341 0 54 LYS AAA CG 1 ? +ATOM 397 C CD . LYS A 1 54 ? 14.367 50.057 13.443 1.000 52.485 0 54 LYS AAA CD 1 ? +ATOM 398 C CE . LYS A 1 54 ? 14.970 50.889 14.555 1.000 55.046 0 54 LYS AAA CE 1 ? +ATOM 399 N NZ . LYS A 1 54 ? 13.938 51.385 15.498 1.000 57.873 0 54 LYS AAA NZ 1 ? +ATOM 400 N N . LEU A 1 55 ? 17.752 46.425 12.277 1.000 46.195 0 55 LEU AAA N 1 ? +ATOM 401 C CA . LEU A 1 55 ? 18.332 45.577 13.305 1.000 46.946 0 55 LEU AAA CA 1 ? +ATOM 402 C C . LEU A 1 55 ? 17.734 45.964 14.654 1.000 46.755 0 55 LEU AAA C 1 ? +ATOM 403 O O . LEU A 1 55 ? 17.515 47.144 14.924 1.000 46.195 0 55 LEU AAA O 1 ? +ATOM 404 C CB . LEU A 1 55 ? 19.859 45.720 13.312 1.000 49.501 0 55 LEU AAA CB 1 ? +ATOM 405 C CG . LEU A 1 55 ? 20.645 44.850 12.325 1.000 49.581 0 55 LEU AAA CG 1 ? +ATOM 406 C CD1 . LEU A 1 55 ? 19.955 43.519 12.057 1.000 49.206 0 55 LEU AAA CD1 1 ? +ATOM 407 C CD2 . LEU A 1 55 ? 20.891 45.587 11.023 1.000 51.509 0 55 LEU AAA CD2 1 ? +ATOM 408 N N . SER A 1 56 ? 17.460 44.950 15.482 1.000 46.487 0 56 SER AAA N 1 ? +ATOM 409 C CA . SER A 1 56 ? 16.747 45.146 16.732 1.000 46.677 0 56 SER AAA CA 1 ? +ATOM 410 C C . SER A 1 56 ? 17.740 45.315 17.876 1.000 45.629 0 56 SER AAA C 1 ? +ATOM 411 O O . SER A 1 56 ? 18.403 44.355 18.261 1.000 45.268 0 56 SER AAA O 1 ? +ATOM 412 C CB . SER A 1 56 ? 15.804 44.011 17.008 1.000 46.932 0 56 SER AAA CB 1 ? +ATOM 413 O OG . SER A 1 56 ? 15.056 44.254 18.193 1.000 48.352 0 56 SER AAA OG 1 ? +ATOM 414 N N . ARG A 1 57 ? 17.821 46.549 18.393 1.000 44.310 0 57 ARG AAA N 1 ? +ATOM 415 C CA . ARG A 1 57 ? 18.548 46.865 19.613 1.000 43.621 0 57 ARG AAA CA 1 ? +ATOM 416 C C . ARG A 1 57 ? 19.999 46.444 19.447 1.000 41.736 0 57 ARG AAA C 1 ? +ATOM 417 O O . ARG A 1 57 ? 20.565 45.768 20.301 1.000 40.647 0 57 ARG AAA O 1 ? +ATOM 418 C CB . ARG A 1 57 ? 17.858 46.226 20.820 1.000 43.846 0 57 ARG AAA CB 1 ? +ATOM 419 C CG . ARG A 1 57 ? 16.474 46.807 21.064 1.000 44.837 0 57 ARG AAA CG 1 ? +ATOM 420 C CD . ARG A 1 57 ? 15.728 46.211 22.237 1.000 45.998 0 57 ARG AAA CD 1 ? +ATOM 421 N NE . ARG A 1 57 ? 14.475 46.931 22.404 1.000 47.468 0 57 ARG AAA NE 1 ? +ATOM 422 C CZ . ARG A 1 57 ? 13.257 46.428 22.217 1.000 48.407 0 57 ARG AAA CZ 1 ? +ATOM 423 N NH1 . ARG A 1 57 ? 13.079 45.142 21.966 1.000 47.464 0 57 ARG AAA NH1 1 ? +ATOM 424 N NH2 . ARG A 1 57 ? 12.205 47.222 22.313 1.000 49.797 0 57 ARG AAA NH2 1 ? +ATOM 425 N N . PRO A 1 58 ? 20.650 46.883 18.351 1.000 41.943 0 58 PRO AAA N 1 ? +ATOM 426 C CA . PRO A 1 58 ? 21.920 46.298 17.928 1.000 42.888 0 58 PRO AAA CA 1 ? +ATOM 427 C C . PRO A 1 58 ? 23.041 46.390 18.960 1.000 44.167 0 58 PRO AAA C 1 ? +ATOM 428 O O . PRO A 1 58 ? 23.876 45.492 19.009 1.000 46.120 0 58 PRO AAA O 1 ? +ATOM 429 C CB . PRO A 1 58 ? 22.274 47.073 16.649 1.000 42.169 0 58 PRO AAA CB 1 ? +ATOM 430 C CG . PRO A 1 58 ? 21.485 48.363 16.762 1.000 42.822 0 58 PRO AAA CG 1 ? +ATOM 431 C CD . PRO A 1 58 ? 20.204 47.969 17.466 1.000 42.217 0 58 PRO AAA CD 1 ? +ATOM 432 N N . PHE A 1 59 ? 23.053 47.448 19.786 1.000 44.137 0 59 PHE AAA N 1 ? +ATOM 433 C CA . PHE A 1 59 ? 24.185 47.694 20.669 1.000 44.742 0 59 PHE AAA CA 1 ? +ATOM 434 C C . PHE A 1 59 ? 23.768 47.809 22.136 1.000 44.532 0 59 PHE AAA C 1 ? +ATOM 435 O O . PHE A 1 59 ? 24.438 48.496 22.902 1.000 44.262 0 59 PHE AAA O 1 ? +ATOM 436 C CB . PHE A 1 59 ? 24.924 48.966 20.240 1.000 45.878 0 59 PHE AAA CB 1 ? +ATOM 437 C CG . PHE A 1 59 ? 25.249 49.040 18.772 1.000 45.468 0 59 PHE AAA CG 1 ? +ATOM 438 C CD1 . PHE A 1 59 ? 26.066 48.094 18.178 1.000 44.912 0 59 PHE AAA CD1 1 ? +ATOM 439 C CD2 . PHE A 1 59 ? 24.722 50.047 17.979 1.000 47.199 0 59 PHE AAA CD2 1 ? +ATOM 440 C CE1 . PHE A 1 59 ? 26.347 48.157 16.823 1.000 44.418 0 59 PHE AAA CE1 1 ? +ATOM 441 C CE2 . PHE A 1 59 ? 24.999 50.104 16.622 1.000 46.225 0 59 PHE AAA CE2 1 ? +ATOM 442 C CZ . PHE A 1 59 ? 25.808 49.155 16.047 1.000 44.911 0 59 PHE AAA CZ 1 ? +ATOM 443 N N . GLN A 1 60 ? 22.703 47.113 22.550 1.000 44.442 0 60 GLN AAA N 1 ? +ATOM 444 C CA . GLN A 1 60 ? 22.264 47.179 23.940 1.000 46.767 0 60 GLN AAA CA 1 ? +ATOM 445 C C . GLN A 1 60 ? 22.897 46.066 24.779 1.000 46.770 0 60 GLN AAA C 1 ? +ATOM 446 O O . GLN A 1 60 ? 22.785 46.081 26.001 1.000 48.115 0 60 GLN AAA O 1 ? +ATOM 447 C CB . GLN A 1 60 ? 20.736 47.146 24.027 1.000 47.541 0 60 GLN AAA CB 1 ? +ATOM 448 C CG . GLN A 1 60 ? 20.086 48.445 23.568 1.000 48.291 0 60 GLN AAA CG 1 ? +ATOM 449 C CD . GLN A 1 60 ? 18.591 48.484 23.778 1.000 48.225 0 60 GLN AAA CD 1 ? +ATOM 450 O OE1 . GLN A 1 60 ? 17.984 47.553 24.304 1.000 48.314 0 60 GLN AAA OE1 1 ? +ATOM 451 N NE2 . GLN A 1 60 ? 17.982 49.579 23.355 1.000 48.084 0 60 GLN AAA NE2 1 ? +ATOM 452 N N . SER A 1 61 ? 23.551 45.098 24.129 1.000 47.088 0 61 SER AAA N 1 ? +ATOM 453 C CA . SER A 1 61 ? 24.284 44.051 24.825 1.000 48.152 0 61 SER AAA CA 1 ? +ATOM 454 C C . SER A 1 61 ? 25.528 43.685 24.024 1.000 50.034 0 61 SER AAA C 1 ? +ATOM 455 O O . SER A 1 61 ? 25.649 44.046 22.854 1.000 50.878 0 61 SER AAA O 1 ? +ATOM 456 C CB . SER A 1 61 ? 23.421 42.843 25.069 1.000 46.695 0 61 SER AAA CB 1 ? +ATOM 457 O OG . SER A 1 61 ? 23.167 42.158 23.855 1.000 45.287 0 61 SER AAA OG 1 ? +ATOM 458 N N . ILE A 1 62 ? 26.460 42.985 24.677 1.000 52.821 0 62 ILE AAA N 1 ? +ATOM 459 C CA . ILE A 1 62 ? 27.680 42.536 24.026 1.000 53.583 0 62 ILE AAA CA 1 ? +ATOM 460 C C . ILE A 1 62 ? 27.304 41.533 22.938 1.000 51.549 0 62 ILE AAA C 1 ? +ATOM 461 O O . ILE A 1 62 ? 27.848 41.581 21.840 1.000 52.181 0 62 ILE AAA O 1 ? +ATOM 462 C CB . ILE A 1 62 ? 28.696 41.965 25.042 1.000 55.857 0 62 ILE AAA CB 1 ? +ATOM 463 C CG1 . ILE A 1 62 ? 29.990 41.524 24.352 1.000 57.260 0 62 ILE AAA CG1 1 ? +ATOM 464 C CG2 . ILE A 1 62 ? 28.091 40.839 25.872 1.000 57.039 0 62 ILE AAA CG2 1 ? +ATOM 465 C CD1 . ILE A 1 62 ? 31.057 41.012 25.297 1.000 60.630 0 62 ILE AAA CD1 1 ? +ATOM 466 N N . ILE A 1 63 ? 26.339 40.660 23.252 1.000 50.682 0 63 ILE AAA N 1 ? +ATOM 467 C CA . ILE A 1 63 ? 25.897 39.601 22.360 1.000 48.696 0 63 ILE AAA CA 1 ? +ATOM 468 C C . ILE A 1 63 ? 25.232 40.208 21.126 1.000 47.142 0 63 ILE AAA C 1 ? +ATOM 469 O O . ILE A 1 63 ? 25.511 39.770 20.018 1.000 48.285 0 63 ILE AAA O 1 ? +ATOM 470 C CB . ILE A 1 63 ? 24.977 38.610 23.108 1.000 49.324 0 63 ILE AAA CB 1 ? +ATOM 471 C CG1 . ILE A 1 63 ? 25.788 37.761 24.097 1.000 50.786 0 63 ILE AAA CG1 1 ? +ATOM 472 C CG2 . ILE A 1 63 ? 24.170 37.749 22.140 1.000 46.583 0 63 ILE AAA CG2 1 ? +ATOM 473 C CD1 . ILE A 1 63 ? 25.002 36.661 24.797 1.000 50.962 0 63 ILE AAA CD1 1 ? +ATOM 474 N N . HIS A 1 64 ? 24.346 41.193 21.322 1.000 47.453 0 64 HIS AAA N 1 ? +ATOM 475 C CA . HIS A 1 64 ? 23.695 41.876 20.211 1.000 45.900 0 64 HIS AAA CA 1 ? +ATOM 476 C C . HIS A 1 64 ? 24.734 42.633 19.389 1.000 45.417 0 64 HIS AAA C 1 ? +ATOM 477 O O . HIS A 1 64 ? 24.656 42.660 18.165 1.000 43.748 0 64 HIS AAA O 1 ? +ATOM 478 C CB . HIS A 1 64 ? 22.599 42.836 20.696 1.000 46.797 0 64 HIS AAA CB 1 ? +ATOM 479 C CG . HIS A 1 64 ? 21.250 42.212 20.879 1.000 47.415 0 64 HIS AAA CG 1 ? +ATOM 480 N ND1 . HIS A 1 64 ? 20.080 42.890 20.605 1.000 46.242 0 64 HIS AAA ND1 1 ? +ATOM 481 C CD2 . HIS A 1 64 ? 20.879 41.004 21.325 1.000 47.764 0 64 HIS AAA CD2 1 ? +ATOM 482 C CE1 . HIS A 1 64 ? 19.044 42.109 20.867 1.000 46.360 0 64 HIS AAA CE1 1 ? +ATOM 483 N NE2 . HIS A 1 64 ? 19.505 40.955 21.299 1.000 48.442 0 64 HIS AAA NE2 1 ? +ATOM 484 N N . ALA A 1 65 ? 25.696 43.264 20.073 1.000 45.916 0 65 ALA AAA N 1 ? +ATOM 485 C CA . ALA A 1 65 ? 26.702 44.073 19.406 1.000 46.338 0 65 ALA AAA CA 1 ? +ATOM 486 C C . ALA A 1 65 ? 27.513 43.207 18.449 1.000 45.597 0 65 ALA AAA C 1 ? +ATOM 487 O O . ALA A 1 65 ? 27.773 43.604 17.315 1.000 43.206 0 65 ALA AAA O 1 ? +ATOM 488 C CB . ALA A 1 65 ? 27.591 44.738 20.424 1.000 49.021 0 65 ALA AAA CB 1 ? +ATOM 489 N N . LYS A 1 66 ? 27.899 42.018 18.923 1.000 46.339 0 66 LYS AAA N 1 ? +ATOM 490 C CA . LYS A 1 66 ? 28.718 41.120 18.130 1.000 46.085 0 66 LYS AAA CA 1 ? +ATOM 491 C C . LYS A 1 66 ? 27.868 40.516 17.010 1.000 45.687 0 66 LYS AAA C 1 ? +ATOM 492 O O . LYS A 1 66 ? 28.348 40.386 15.881 1.000 41.690 0 66 LYS AAA O 1 ? +ATOM 493 C CB . LYS A 1 66 ? 29.365 40.058 19.023 1.000 48.006 0 66 LYS AAA CB 1 ? +ATOM 494 C CG . LYS A 1 66 ? 30.451 39.240 18.337 1.000 49.806 0 66 LYS AAA CG 1 ? +ATOM 495 C CD . LYS A 1 66 ? 31.117 38.217 19.228 1.000 51.425 0 66 LYS AAA CD 1 ? +ATOM 496 C CE . LYS A 1 66 ? 32.197 37.433 18.508 1.000 52.488 0 66 LYS AAA CE 1 ? +ATOM 497 N NZ . LYS A 1 66 ? 33.035 36.649 19.446 1.000 52.935 0 66 LYS AAA NZ 1 ? +ATOM 498 N N . ARG A 1 67 ? 26.599 40.186 17.315 1.000 45.449 0 67 ARG AAA N 1 ? +ATOM 499 C CA . ARG A 1 67 ? 25.727 39.559 16.331 1.000 46.380 0 67 ARG AAA CA 1 ? +ATOM 500 C C . ARG A 1 67 ? 25.463 40.547 15.190 1.000 43.095 0 67 ARG AAA C 1 ? +ATOM 501 O O . ARG A 1 67 ? 25.331 40.134 14.041 1.000 41.027 0 67 ARG AAA O 1 ? +ATOM 502 C CB . ARG A 1 67 ? 24.450 39.007 16.980 1.000 51.878 0 67 ARG AAA CB 1 ? +ATOM 503 C CG . ARG A 1 67 ? 23.241 39.929 16.927 1.000 60.392 0 67 ARG AAA CG 1 ? +ATOM 504 C CD . ARG A 1 67 ? 22.504 39.892 15.593 1.000 67.992 0 67 ARG AAA CD 1 ? +ATOM 505 N NE . ARG A 1 67 ? 22.170 41.230 15.113 1.000 73.245 0 67 ARG AAA NE 1 ? +ATOM 506 C CZ . ARG A 1 67 ? 21.393 42.106 15.749 1.000 76.805 0 67 ARG AAA CZ 1 ? +ATOM 507 N NH1 . ARG A 1 67 ? 21.342 43.355 15.319 1.000 79.488 0 67 ARG AAA NH1 1 ? +ATOM 508 N NH2 . ARG A 1 67 ? 20.708 41.756 16.830 1.000 77.618 0 67 ARG AAA NH2 1 ? +ATOM 509 N N . THR A 1 68 ? 25.418 41.848 15.513 1.000 41.649 0 68 THR AAA N 1 ? +ATOM 510 C CA . THR A 1 68 ? 25.228 42.907 14.533 1.000 38.430 0 68 THR AAA CA 1 ? +ATOM 511 C C . THR A 1 68 ? 26.435 42.985 13.608 1.000 37.258 0 68 THR AAA C 1 ? +ATOM 512 O O . THR A 1 68 ? 26.282 43.074 12.395 1.000 36.959 0 68 THR AAA O 1 ? +ATOM 513 C CB . THR A 1 68 ? 25.047 44.277 15.205 1.000 39.210 0 68 THR AAA CB 1 ? +ATOM 514 O OG1 . THR A 1 68 ? 23.966 44.191 16.133 1.000 40.690 0 68 THR AAA OG1 1 ? +ATOM 515 C CG2 . THR A 1 68 ? 24.790 45.401 14.224 1.000 37.827 0 68 THR AAA CG2 1 ? +ATOM 516 N N . TYR A 1 69 ? 27.631 43.000 14.204 1.000 37.063 0 69 TYR AAA N 1 ? +ATOM 517 C CA . TYR A 1 69 ? 28.860 43.073 13.436 1.000 37.476 0 69 TYR AAA CA 1 ? +ATOM 518 C C . TYR A 1 69 ? 28.966 41.840 12.542 1.000 37.481 0 69 TYR AAA C 1 ? +ATOM 519 O O . TYR A 1 69 ? 29.231 41.961 11.351 1.000 36.642 0 69 TYR AAA O 1 ? +ATOM 520 C CB . TYR A 1 69 ? 30.071 43.201 14.361 1.000 38.836 0 69 TYR AAA CB 1 ? +ATOM 521 C CG . TYR A 1 69 ? 31.398 43.200 13.647 1.000 39.472 0 69 TYR AAA CG 1 ? +ATOM 522 C CD1 . TYR A 1 69 ? 31.801 44.282 12.879 1.000 39.434 0 69 TYR AAA CD1 1 ? +ATOM 523 C CD2 . TYR A 1 69 ? 32.243 42.104 13.716 1.000 39.285 0 69 TYR AAA CD2 1 ? +ATOM 524 C CE1 . TYR A 1 69 ? 33.018 44.286 12.218 1.000 40.035 0 69 TYR AAA CE1 1 ? +ATOM 525 C CE2 . TYR A 1 69 ? 33.460 42.090 13.055 1.000 39.697 0 69 TYR AAA CE2 1 ? +ATOM 526 C CZ . TYR A 1 69 ? 33.851 43.183 12.302 1.000 40.676 0 69 TYR AAA CZ 1 ? +ATOM 527 O OH . TYR A 1 69 ? 35.065 43.145 11.644 1.000 41.133 0 69 TYR AAA OH 1 ? +ATOM 528 N N . ARG A 1 70 ? 28.717 40.663 13.129 1.000 39.140 0 70 ARG AAA N 1 ? +ATOM 529 C CA . ARG A 1 70 ? 28.770 39.397 12.413 1.000 38.579 0 70 ARG AAA CA 1 ? +ATOM 530 C C . ARG A 1 70 ? 27.834 39.415 11.205 1.000 37.479 0 70 ARG AAA C 1 ? +ATOM 531 O O . ARG A 1 70 ? 28.248 39.063 10.107 1.000 37.250 0 70 ARG AAA O 1 ? +ATOM 532 C CB . ARG A 1 70 ? 28.426 38.245 13.359 1.000 39.090 0 70 ARG AAA CB 1 ? +ATOM 533 C CG . ARG A 1 70 ? 28.281 36.902 12.667 1.000 39.264 0 70 ARG AAA CG 1 ? +ATOM 534 C CD . ARG A 1 70 ? 28.503 35.740 13.610 1.000 41.596 0 70 ARG AAA CD 1 ? +ATOM 535 N NE . ARG A 1 70 ? 27.687 35.812 14.812 1.000 44.602 0 70 ARG AAA NE 1 ? +ATOM 536 C CZ . ARG A 1 70 ? 28.142 35.719 16.057 1.000 47.580 0 70 ARG AAA CZ 1 ? +ATOM 537 N NH1 . ARG A 1 70 ? 29.439 35.695 16.307 1.000 48.966 0 70 ARG AAA NH1 1 ? +ATOM 538 N NH2 . ARG A 1 70 ? 27.286 35.666 17.063 1.000 50.740 0 70 ARG AAA NH2 1 ? +ATOM 539 N N . GLU A 1 71 ? 26.582 39.833 11.409 1.000 38.139 0 71 GLU AAA N 1 ? +ATOM 540 C CA . GLU A 1 71 ? 25.581 39.836 10.353 1.000 40.268 0 71 GLU AAA CA 1 ? +ATOM 541 C C . GLU A 1 71 ? 26.025 40.733 9.195 1.000 42.068 0 71 GLU AAA C 1 ? +ATOM 542 O O . GLU A 1 71 ? 25.868 40.371 8.027 1.000 41.314 0 71 GLU AAA O 1 ? +ATOM 543 C CB . GLU A 1 71 ? 24.234 40.285 10.922 1.000 43.267 0 71 GLU AAA CB 1 ? +ATOM 544 C CG . GLU A 1 71 ? 23.042 40.013 10.017 1.000 46.323 0 71 GLU AAA CG 1 ? +ATOM 545 C CD . GLU A 1 71 ? 21.692 40.303 10.658 1.000 51.486 0 71 GLU AAA CD 1 ? +ATOM 546 O OE1 . GLU A 1 71 ? 21.669 40.697 11.856 1.000 55.960 0 71 GLU AAA OE1 1 ? +ATOM 547 O OE2 . GLU A 1 71 ? 20.661 40.136 9.967 1.000 52.881 0 71 GLU AAA OE2 1 ? +ATOM 548 N N . LEU A 1 72 ? 26.591 41.899 9.519 1.000 43.117 0 72 LEU AAA N 1 ? +ATOM 549 C CA . LEU A 1 72 ? 26.927 42.887 8.507 1.000 45.416 0 72 LEU AAA CA 1 ? +ATOM 550 C C . LEU A 1 72 ? 28.153 42.445 7.706 1.000 45.338 0 72 LEU AAA C 1 ? +ATOM 551 O O . LEU A 1 72 ? 28.175 42.574 6.486 1.000 44.591 0 72 LEU AAA O 1 ? +ATOM 552 C CB . LEU A 1 72 ? 27.158 44.242 9.188 1.000 47.801 0 72 LEU AAA CB 1 ? +ATOM 553 C CG . LEU A 1 72 ? 27.501 45.400 8.251 1.000 49.918 0 72 LEU AAA CG 1 ? +ATOM 554 C CD1 . LEU A 1 72 ? 26.440 45.577 7.168 1.000 49.711 0 72 LEU AAA CD1 1 ? +ATOM 555 C CD2 . LEU A 1 72 ? 27.674 46.689 9.036 1.000 51.287 0 72 LEU AAA CD2 1 ? +ATOM 556 N N . ARG A 1 73 ? 29.173 41.925 8.397 1.000 45.806 0 73 ARG AAA N 1 ? +ATOM 557 C CA . ARG A 1 73 ? 30.359 41.397 7.738 1.000 46.648 0 73 ARG AAA CA 1 ? +ATOM 558 C C . ARG A 1 73 ? 29.969 40.306 6.743 1.000 46.000 0 73 ARG AAA C 1 ? +ATOM 559 O O . ARG A 1 73 ? 30.557 40.187 5.672 1.000 48.295 0 73 ARG AAA O 1 ? +ATOM 560 C CB . ARG A 1 73 ? 31.339 40.840 8.778 1.000 46.499 0 73 ARG AAA CB 1 ? +ATOM 561 C CG . ARG A 1 73 ? 32.190 41.894 9.471 1.000 47.638 0 73 ARG AAA CG 1 ? +ATOM 562 C CD . ARG A 1 73 ? 33.192 42.503 8.516 1.000 48.953 0 73 ARG AAA CD 1 ? +ATOM 563 N NE . ARG A 1 73 ? 34.034 41.462 7.946 1.000 50.025 0 73 ARG AAA NE 1 ? +ATOM 564 C CZ . ARG A 1 73 ? 35.001 40.829 8.600 1.000 51.361 0 73 ARG AAA CZ 1 ? +ATOM 565 N NH1 . ARG A 1 73 ? 35.395 41.250 9.787 1.000 52.198 0 73 ARG AAA NH1 1 ? +ATOM 566 N NH2 . ARG A 1 73 ? 35.596 39.786 8.048 1.000 54.308 0 73 ARG AAA NH2 1 ? +ATOM 567 N N . LEU A 1 74 ? 28.963 39.519 7.123 1.000 45.543 0 74 LEU AAA N 1 ? +ATOM 568 C CA . LEU A 1 74 ? 28.528 38.361 6.366 1.000 46.604 0 74 LEU AAA CA 1 ? +ATOM 569 C C . LEU A 1 74 ? 27.823 38.813 5.083 1.000 47.731 0 74 LEU AAA C 1 ? +ATOM 570 O O . LEU A 1 74 ? 28.207 38.414 3.985 1.000 48.052 0 74 LEU AAA O 1 ? +ATOM 571 C CB . LEU A 1 74 ? 27.607 37.543 7.279 1.000 46.215 0 74 LEU AAA CB 1 ? +ATOM 572 C CG . LEU A 1 74 ? 27.708 36.029 7.147 1.000 47.184 0 74 LEU AAA CG 1 ? +ATOM 573 C CD1 . LEU A 1 74 ? 26.589 35.357 7.932 1.000 47.290 0 74 LEU AAA CD1 1 ? +ATOM 574 C CD2 . LEU A 1 74 ? 27.680 35.605 5.687 1.000 48.461 0 74 LEU AAA CD2 1 ? +ATOM 575 N N . LEU A 1 75 ? 26.808 39.672 5.233 1.000 46.568 0 75 LEU AAA N 1 ? +ATOM 576 C CA . LEU A 1 75 ? 26.059 40.207 4.106 1.000 48.213 0 75 LEU AAA CA 1 ? +ATOM 577 C C . LEU A 1 75 ? 26.962 40.994 3.158 1.000 49.664 0 75 LEU AAA C 1 ? +ATOM 578 O O . LEU A 1 75 ? 26.686 41.045 1.962 1.000 51.069 0 75 LEU AAA O 1 ? +ATOM 579 C CB . LEU A 1 75 ? 24.919 41.088 4.631 1.000 48.505 0 75 LEU AAA CB 1 ? +ATOM 580 C CG . LEU A 1 75 ? 23.537 40.435 4.700 1.000 49.035 0 75 LEU AAA CG 1 ? +ATOM 581 C CD1 . LEU A 1 75 ? 23.603 39.000 5.202 1.000 49.576 0 75 LEU AAA CD1 1 ? +ATOM 582 C CD2 . LEU A 1 75 ? 22.614 41.244 5.600 1.000 49.740 0 75 LEU AAA CD2 1 ? +ATOM 583 N N . LYS A 1 76 ? 28.020 41.621 3.689 1.000 51.429 0 76 LYS AAA N 1 ? +ATOM 584 C CA . LYS A 1 76 ? 28.907 42.429 2.864 1.000 51.497 0 76 LYS AAA CA 1 ? +ATOM 585 C C . LYS A 1 76 ? 29.774 41.520 2.000 1.000 52.506 0 76 LYS AAA C 1 ? +ATOM 586 O O . LYS A 1 76 ? 30.152 41.890 0.892 1.000 52.893 0 76 LYS AAA O 1 ? +ATOM 587 C CB . LYS A 1 76 ? 29.756 43.372 3.722 1.000 51.473 0 76 LYS AAA CB 1 ? +ATOM 588 C CG . LYS A 1 76 ? 29.018 44.614 4.212 1.000 52.029 0 76 LYS AAA CG 1 ? +ATOM 589 C CD . LYS A 1 76 ? 29.911 45.654 4.853 1.000 52.881 0 76 LYS AAA CD 1 ? +ATOM 590 C CE . LYS A 1 76 ? 30.698 46.456 3.838 1.000 54.655 0 76 LYS AAA CE 1 ? +ATOM 591 N NZ . LYS A 1 76 ? 31.656 47.383 4.485 1.000 56.533 0 76 LYS AAA NZ 1 ? +ATOM 592 N N . HIS A 1 77 ? 30.058 40.319 2.515 1.000 53.328 0 77 HIS AAA N 1 ? +ATOM 593 C CA . HIS A 1 77 ? 30.916 39.370 1.831 1.000 49.848 0 77 HIS AAA CA 1 ? +ATOM 594 C C . HIS A 1 77 ? 30.138 38.595 0.775 1.000 49.812 0 77 HIS AAA C 1 ? +ATOM 595 O O . HIS A 1 77 ? 30.683 38.301 -0.281 1.000 52.956 0 77 HIS AAA O 1 ? +ATOM 596 C CB . HIS A 1 77 ? 31.529 38.385 2.824 1.000 47.404 0 77 HIS AAA CB 1 ? +ATOM 597 C CG . HIS A 1 77 ? 32.601 37.574 2.193 1.000 46.270 0 77 HIS AAA CG 1 ? +ATOM 598 N ND1 . HIS A 1 77 ? 33.806 38.129 1.828 1.000 46.707 0 77 HIS AAA ND1 1 ? +ATOM 599 C CD2 . HIS A 1 77 ? 32.660 36.284 1.856 1.000 44.885 0 77 HIS AAA CD2 1 ? +ATOM 600 C CE1 . HIS A 1 77 ? 34.570 37.189 1.291 1.000 48.192 0 77 HIS AAA CE1 1 ? +ATOM 601 N NE2 . HIS A 1 77 ? 33.890 36.061 1.294 1.000 47.224 0 77 HIS AAA NE2 1 ? +ATOM 602 N N . MET A 1 78 ? 28.882 38.250 1.084 1.000 51.045 0 78 MET AAA N 1 ? +ATOM 603 C CA . MET A 1 78 ? 28.075 37.379 0.242 1.000 52.900 0 78 MET AAA CA 1 ? +ATOM 604 C C . MET A 1 78 ? 27.759 38.078 -1.079 1.000 52.804 0 78 MET AAA C 1 ? +ATOM 605 O O . MET A 1 78 ? 27.078 39.100 -1.090 1.000 53.102 0 78 MET AAA O 1 ? +ATOM 606 C CB . MET A 1 78 ? 26.745 37.028 0.918 1.000 53.878 0 78 MET AAA CB 1 ? +ATOM 607 C CG . MET A 1 78 ? 26.890 36.252 2.215 1.000 55.968 0 78 MET AAA CG 1 ? +ATOM 608 S SD . MET A 1 78 ? 27.547 34.590 2.004 1.000 57.132 0 78 MET AAA SD 1 ? +ATOM 609 C CE . MET A 1 78 ? 29.297 34.866 2.274 1.000 56.057 0 78 MET AAA CE 1 ? +ATOM 610 N N . LYS A 1 79 ? 28.270 37.509 -2.179 1.000 50.894 0 79 LYS AAA N 1 ? +ATOM 611 C CA . LYS A 1 79 ? 27.963 37.960 -3.528 1.000 51.363 0 79 LYS AAA CA 1 ? +ATOM 612 C C . LYS A 1 79 ? 27.790 36.737 -4.429 1.000 48.343 0 79 LYS AAA C 1 ? +ATOM 613 O O . LYS A 1 79 ? 28.748 36.259 -5.030 1.000 47.317 0 79 LYS AAA O 1 ? +ATOM 614 C CB . LYS A 1 79 ? 29.070 38.875 -4.055 1.000 53.101 0 79 LYS AAA CB 1 ? +ATOM 615 C CG . LYS A 1 79 ? 29.334 40.125 -3.229 1.000 54.094 0 79 LYS AAA CG 1 ? +ATOM 616 C CD . LYS A 1 79 ? 30.559 40.885 -3.692 1.000 56.931 0 79 LYS AAA CD 1 ? +ATOM 617 C CE . LYS A 1 79 ? 30.621 42.301 -3.160 1.000 56.836 0 79 LYS AAA CE 1 ? +ATOM 618 N NZ . LYS A 1 79 ? 30.594 42.335 -1.680 1.000 55.505 0 79 LYS AAA NZ 1 ? +ATOM 619 N N . HIS A 1 80 ? 26.550 36.242 -4.484 1.000 45.301 0 80 HIS AAA N 1 ? +ATOM 620 C CA . HIS A 1 80 ? 26.187 35.056 -5.236 1.000 44.539 0 80 HIS AAA CA 1 ? +ATOM 621 C C . HIS A 1 80 ? 24.717 35.186 -5.622 1.000 44.956 0 80 HIS AAA C 1 ? +ATOM 622 O O . HIS A 1 80 ? 23.946 35.822 -4.916 1.000 46.754 0 80 HIS AAA O 1 ? +ATOM 623 C CB . HIS A 1 80 ? 26.501 33.816 -4.392 1.000 43.333 0 80 HIS AAA CB 1 ? +ATOM 624 C CG . HIS A 1 80 ? 26.269 32.507 -5.061 1.000 42.840 0 80 HIS AAA CG 1 ? +ATOM 625 N ND1 . HIS A 1 80 ? 25.018 31.954 -5.208 1.000 43.361 0 80 HIS AAA ND1 1 ? +ATOM 626 C CD2 . HIS A 1 80 ? 27.132 31.613 -5.567 1.000 44.428 0 80 HIS AAA CD2 1 ? +ATOM 627 C CE1 . HIS A 1 80 ? 25.129 30.777 -5.814 1.000 45.106 0 80 HIS AAA CE1 1 ? +ATOM 628 N NE2 . HIS A 1 80 ? 26.406 30.546 -6.039 1.000 45.017 0 80 HIS AAA NE2 1 ? +ATOM 629 N N . GLU A 1 81 ? 24.332 34.565 -6.735 1.000 47.931 0 81 GLU AAA N 1 ? +ATOM 630 C CA . GLU A 1 81 ? 23.012 34.749 -7.321 1.000 49.514 0 81 GLU AAA CA 1 ? +ATOM 631 C C . GLU A 1 81 ? 21.918 34.109 -6.469 1.000 47.052 0 81 GLU AAA C 1 ? +ATOM 632 O O . GLU A 1 81 ? 20.760 34.509 -6.557 1.000 47.452 0 81 GLU AAA O 1 ? +ATOM 633 C CB . GLU A 1 81 ? 22.982 34.134 -8.720 1.000 54.458 0 81 GLU AAA CB 1 ? +ATOM 634 C CG . GLU A 1 81 ? 23.866 34.862 -9.715 1.000 59.303 0 81 GLU AAA CG 1 ? +ATOM 635 C CD . GLU A 1 81 ? 24.327 34.016 -10.887 1.000 62.987 0 81 GLU AAA CD 1 ? +ATOM 636 O OE1 . GLU A 1 81 ? 25.535 34.057 -11.202 1.000 64.819 0 81 GLU AAA OE1 1 ? +ATOM 637 O OE2 . GLU A 1 81 ? 23.480 33.308 -11.471 1.000 68.993 0 81 GLU AAA OE2 1 ? +ATOM 638 N N . ASN A 1 82 ? 22.279 33.100 -5.670 1.000 45.731 0 82 ASN AAA N 1 ? +ATOM 639 C CA . ASN A 1 82 ? 21.306 32.338 -4.907 1.000 44.025 0 82 ASN AAA CA 1 ? +ATOM 640 C C . ASN A 1 82 ? 21.420 32.691 -3.429 1.000 42.543 0 82 ASN AAA C 1 ? +ATOM 641 O O . ASN A 1 82 ? 20.965 31.939 -2.574 1.000 41.157 0 82 ASN AAA O 1 ? +ATOM 642 C CB . ASN A 1 82 ? 21.464 30.839 -5.164 1.000 43.769 0 82 ASN AAA CB 1 ? +ATOM 643 C CG . ASN A 1 82 ? 21.185 30.471 -6.606 1.000 44.624 0 82 ASN AAA CG 1 ? +ATOM 644 O OD1 . ASN A 1 82 ? 22.095 30.129 -7.356 1.000 43.994 0 82 ASN AAA OD1 1 ? +ATOM 645 N ND2 . ASN A 1 82 ? 19.930 30.566 -7.008 1.000 45.223 0 82 ASN AAA ND2 1 ? +ATOM 646 N N . VAL A 1 83 ? 22.017 33.851 -3.145 1.000 44.357 0 83 VAL AAA N 1 ? +ATOM 647 C CA . VAL A 1 83 ? 22.170 34.335 -1.784 1.000 45.230 0 83 VAL AAA CA 1 ? +ATOM 648 C C . VAL A 1 83 ? 21.811 35.821 -1.755 1.000 45.776 0 83 VAL AAA C 1 ? +ATOM 649 O O . VAL A 1 83 ? 22.168 36.570 -2.660 1.000 45.231 0 83 VAL AAA O 1 ? +ATOM 650 C CB . VAL A 1 83 ? 23.598 34.072 -1.270 1.000 45.605 0 83 VAL AAA CB 1 ? +ATOM 651 C CG1 . VAL A 1 83 ? 23.817 34.651 0.120 1.000 45.317 0 83 VAL AAA CG1 1 ? +ATOM 652 C CG2 . VAL A 1 83 ? 23.930 32.588 -1.283 1.000 45.237 0 83 VAL AAA CG2 1 ? +ATOM 653 N N . ILE A 1 84 ? 21.082 36.224 -0.709 1.000 47.285 0 84 ILE AAA N 1 ? +ATOM 654 C CA . ILE A 1 84 ? 20.707 37.613 -0.481 1.000 48.008 0 84 ILE AAA CA 1 ? +ATOM 655 C C . ILE A 1 84 ? 21.965 38.474 -0.360 1.000 46.565 0 84 ILE AAA C 1 ? +ATOM 656 O O . ILE A 1 84 ? 22.902 38.108 0.346 1.000 44.831 0 84 ILE AAA O 1 ? +ATOM 657 C CB . ILE A 1 84 ? 19.799 37.707 0.766 1.000 49.056 0 84 ILE AAA CB 1 ? +ATOM 658 C CG1 . ILE A 1 84 ? 18.316 37.631 0.391 1.000 49.854 0 84 ILE AAA CG1 1 ? +ATOM 659 C CG2 . ILE A 1 84 ? 20.101 38.938 1.605 1.000 50.223 0 84 ILE AAA CG2 1 ? +ATOM 660 C CD1 . ILE A 1 84 ? 17.833 38.732 -0.531 1.000 51.921 0 84 ILE AAA CD1 1 ? +ATOM 661 N N . GLY A 1 85 ? 21.955 39.620 -1.057 1.000 47.058 0 85 GLY AAA N 1 ? +ATOM 662 C CA . GLY A 1 85 ? 23.054 40.575 -1.039 1.000 46.930 0 85 GLY AAA CA 1 ? +ATOM 663 C C . GLY A 1 85 ? 22.579 41.987 -0.693 1.000 47.504 0 85 GLY AAA C 1 ? +ATOM 664 O O . GLY A 1 85 ? 21.431 42.343 -0.949 1.000 49.038 0 85 GLY AAA O 1 ? +ATOM 665 N N . LEU A 1 86 ? 23.480 42.785 -0.109 1.000 46.403 0 86 LEU AAA N 1 ? +ATOM 666 C CA . LEU A 1 86 ? 23.175 44.153 0.276 1.000 47.329 0 86 LEU AAA CA 1 ? +ATOM 667 C C . LEU A 1 86 ? 23.087 45.048 -0.957 1.000 48.596 0 86 LEU AAA C 1 ? +ATOM 668 O O . LEU A 1 86 ? 23.974 45.016 -1.805 1.000 50.684 0 86 LEU AAA O 1 ? +ATOM 669 C CB . LEU A 1 86 ? 24.274 44.669 1.209 1.000 46.895 0 86 LEU AAA CB 1 ? +ATOM 670 C CG . LEU A 1 86 ? 24.131 44.300 2.682 1.000 45.505 0 86 LEU AAA CG 1 ? +ATOM 671 C CD1 . LEU A 1 86 ? 25.373 44.723 3.451 1.000 45.864 0 86 LEU AAA CD1 1 ? +ATOM 672 C CD2 . LEU A 1 86 ? 22.887 44.936 3.292 1.000 44.848 0 86 LEU AAA CD2 1 ? +ATOM 673 N N . LEU A 1 87 ? 22.013 45.843 -1.027 1.000 49.473 0 87 LEU AAA N 1 ? +ATOM 674 C CA . LEU A 1 87 ? 21.919 46.970 -1.942 1.000 52.355 0 87 LEU AAA CA 1 ? +ATOM 675 C C . LEU A 1 87 ? 22.345 48.249 -1.228 1.000 52.312 0 87 LEU AAA C 1 ? +ATOM 676 O O . LEU A 1 87 ? 22.836 49.183 -1.860 1.000 52.820 0 87 LEU AAA O 1 ? +ATOM 677 C CB . LEU A 1 87 ? 20.480 47.095 -2.454 1.000 54.254 0 87 LEU AAA CB 1 ? +ATOM 678 C CG . LEU A 1 87 ? 19.977 45.935 -3.312 1.000 56.311 0 87 LEU AAA CG 1 ? +ATOM 679 C CD1 . LEU A 1 87 ? 18.576 46.220 -3.832 1.000 58.011 0 87 LEU AAA CD1 1 ? +ATOM 680 C CD2 . LEU A 1 87 ? 20.923 45.646 -4.469 1.000 56.815 0 87 LEU AAA CD2 1 ? +ATOM 681 N N . ASP A 1 88 ? 22.134 48.290 0.091 1.000 51.820 0 88 ASP AAA N 1 ? +ATOM 682 C CA . ASP A 1 88 ? 22.418 49.483 0.866 1.000 52.321 0 88 ASP AAA CA 1 ? +ATOM 683 C C . ASP A 1 88 ? 22.475 49.120 2.348 1.000 49.170 0 88 ASP AAA C 1 ? +ATOM 684 O O . ASP A 1 88 ? 21.828 48.174 2.788 1.000 46.719 0 88 ASP AAA O 1 ? +ATOM 685 C CB . ASP A 1 88 ? 21.371 50.565 0.588 1.000 54.012 0 88 ASP AAA CB 1 ? +ATOM 686 C CG . ASP A 1 88 ? 21.789 51.961 1.016 1.000 59.032 0 88 ASP AAA CG 1 ? +ATOM 687 O OD1 . ASP A 1 88 ? 22.977 52.137 1.384 1.000 61.439 0 88 ASP AAA OD1 1 ? +ATOM 688 O OD2 . ASP A 1 88 ? 20.920 52.868 0.985 1.000 62.134 0 88 ASP AAA OD2 1 ? +ATOM 689 N N . VAL A 1 89 ? 23.270 49.884 3.102 1.000 49.708 0 89 VAL AAA N 1 ? +ATOM 690 C CA . VAL A 1 89 ? 23.252 49.848 4.556 1.000 49.553 0 89 VAL AAA CA 1 ? +ATOM 691 C C . VAL A 1 89 ? 23.477 51.272 5.069 1.000 50.073 0 89 VAL AAA C 1 ? +ATOM 692 O O . VAL A 1 89 ? 24.444 51.921 4.684 1.000 52.584 0 89 VAL AAA O 1 ? +ATOM 693 C CB . VAL A 1 89 ? 24.281 48.835 5.104 1.000 48.808 0 89 VAL AAA CB 1 ? +ATOM 694 C CG1 . VAL A 1 89 ? 25.617 48.918 4.386 1.000 50.423 0 89 VAL AAA CG1 1 ? +ATOM 695 C CG2 . VAL A 1 89 ? 24.481 48.958 6.608 1.000 49.595 0 89 VAL AAA CG2 1 ? +ATOM 696 N N . PHE A 1 90 ? 22.571 51.764 5.924 1.000 50.794 0 90 PHE AAA N 1 ? +ATOM 697 C CA . PHE A 1 90 ? 22.635 53.142 6.392 1.000 53.504 0 90 PHE AAA CA 1 ? +ATOM 698 C C . PHE A 1 90 ? 22.317 53.225 7.883 1.000 52.953 0 90 PHE AAA C 1 ? +ATOM 699 O O . PHE A 1 90 ? 21.773 52.291 8.471 1.000 51.111 0 90 PHE AAA O 1 ? +ATOM 700 C CB . PHE A 1 90 ? 21.686 54.039 5.586 1.000 54.190 0 90 PHE AAA CB 1 ? +ATOM 701 C CG . PHE A 1 90 ? 20.223 53.685 5.695 1.000 54.321 0 90 PHE AAA CG 1 ? +ATOM 702 C CD1 . PHE A 1 90 ? 19.496 53.995 6.837 1.000 54.993 0 90 PHE AAA CD1 1 ? +ATOM 703 C CD2 . PHE A 1 90 ? 19.575 53.024 4.661 1.000 53.888 0 90 PHE AAA CD2 1 ? +ATOM 704 C CE1 . PHE A 1 90 ? 18.155 53.659 6.938 1.000 54.432 0 90 PHE AAA CE1 1 ? +ATOM 705 C CE2 . PHE A 1 90 ? 18.236 52.679 4.767 1.000 53.878 0 90 PHE AAA CE2 1 ? +ATOM 706 C CZ . PHE A 1 90 ? 17.529 52.996 5.904 1.000 55.257 0 90 PHE AAA CZ 1 ? +ATOM 707 N N . THR A 1 91 ? 22.672 54.374 8.472 1.000 54.172 0 91 THR AAA N 1 ? +ATOM 708 C CA . THR A 1 91 ? 22.240 54.747 9.808 1.000 54.160 0 91 THR AAA CA 1 ? +ATOM 709 C C . THR A 1 91 ? 21.807 56.210 9.786 1.000 54.707 0 91 THR AAA C 1 ? +ATOM 710 O O . THR A 1 91 ? 22.353 57.002 9.024 1.000 55.402 0 91 THR AAA O 1 ? +ATOM 711 C CB . THR A 1 91 ? 23.350 54.518 10.845 1.000 54.701 0 91 THR AAA CB 1 ? +ATOM 712 O OG1 . THR A 1 91 ? 22.854 54.849 12.143 1.000 54.616 0 91 THR AAA OG1 1 ? +ATOM 713 C CG2 . THR A 1 91 ? 24.597 55.333 10.575 1.000 56.096 0 91 THR AAA CG2 1 ? +ATOM 714 N N . PRO A 1 92 ? 20.821 56.622 10.615 1.000 55.123 0 92 PRO AAA N 1 ? +ATOM 715 C CA . PRO A 1 92 ? 20.477 58.037 10.739 1.000 56.737 0 92 PRO AAA CA 1 ? +ATOM 716 C C . PRO A 1 92 ? 21.561 58.856 11.444 1.000 57.733 0 92 PRO AAA C 1 ? +ATOM 717 O O . PRO A 1 92 ? 21.670 60.058 11.219 1.000 61.490 0 92 PRO AAA O 1 ? +ATOM 718 C CB . PRO A 1 92 ? 19.159 58.014 11.529 1.000 57.069 0 92 PRO AAA CB 1 ? +ATOM 719 C CG . PRO A 1 92 ? 19.216 56.734 12.330 1.000 55.774 0 92 PRO AAA CG 1 ? +ATOM 720 C CD . PRO A 1 92 ? 19.973 55.759 11.454 1.000 54.835 0 92 PRO AAA CD 1 ? +ATOM 721 N N . ALA A 1 93 ? 22.367 58.202 12.286 1.000 57.014 0 93 ALA AAA N 1 ? +ATOM 722 C CA . ALA A 1 93 ? 23.420 58.874 13.029 1.000 59.507 0 93 ALA AAA CA 1 ? +ATOM 723 C C . ALA A 1 93 ? 24.469 59.449 12.078 1.000 63.303 0 93 ALA AAA C 1 ? +ATOM 724 O O . ALA A 1 93 ? 24.821 58.822 11.080 1.000 63.618 0 93 ALA AAA O 1 ? +ATOM 725 C CB . ALA A 1 93 ? 24.042 57.904 13.998 1.000 58.415 0 93 ALA AAA CB 1 ? +ATOM 726 N N . ARG A 1 94 ? 24.974 60.644 12.415 1.000 68.154 0 94 ARG AAA N 1 ? +ATOM 727 C CA . ARG A 1 94 ? 26.006 61.310 11.634 1.000 72.173 0 94 ARG AAA CA 1 ? +ATOM 728 C C . ARG A 1 94 ? 27.333 61.301 12.395 1.000 70.048 0 94 ARG AAA C 1 ? +ATOM 729 O O . ARG A 1 94 ? 28.268 62.001 12.013 1.000 71.619 0 94 ARG AAA O 1 ? +ATOM 730 C CB . ARG A 1 94 ? 25.583 62.745 11.308 1.000 77.977 0 94 ARG AAA CB 1 ? +ATOM 731 C CG . ARG A 1 94 ? 24.264 62.854 10.555 1.000 82.566 0 94 ARG AAA CG 1 ? +ATOM 732 C CD . ARG A 1 94 ? 23.843 64.292 10.301 1.000 89.579 0 94 ARG AAA CD 1 ? +ATOM 733 N NE . ARG A 1 94 ? 24.863 65.062 9.590 1.000 94.801 0 94 ARG AAA NE 1 ? +ATOM 734 C CZ . ARG A 1 94 ? 24.755 65.553 8.356 1.000 96.663 0 94 ARG AAA CZ 1 ? +ATOM 735 N NH1 . ARG A 1 94 ? 23.662 65.361 7.635 1.000 96.354 0 94 ARG AAA NH1 1 ? +ATOM 736 N NH2 . ARG A 1 94 ? 25.759 66.244 7.842 1.000 98.846 0 94 ARG AAA NH2 1 ? +ATOM 737 N N . SER A 1 95 ? 27.411 60.500 13.465 1.000 66.861 0 95 SER AAA N 1 ? +ATOM 738 C CA . SER A 1 95 ? 28.645 60.342 14.217 1.000 65.641 0 95 SER AAA CA 1 ? +ATOM 739 C C . SER A 1 95 ? 28.589 59.058 15.041 1.000 62.907 0 95 SER AAA C 1 ? +ATOM 740 O O . SER A 1 95 ? 27.513 58.603 15.419 1.000 60.129 0 95 SER AAA O 1 ? +ATOM 741 C CB . SER A 1 95 ? 28.908 61.537 15.100 1.000 65.930 0 95 SER AAA CB 1 ? +ATOM 742 O OG . SER A 1 95 ? 27.949 61.616 16.146 1.000 65.083 0 95 SER AAA OG 1 ? +ATOM 743 N N . LEU A 1 96 ? 29.773 58.510 15.337 1.000 63.109 0 96 LEU AAA N 1 ? +ATOM 744 C CA . LEU A 1 96 ? 29.902 57.302 16.135 1.000 63.135 0 96 LEU AAA CA 1 ? +ATOM 745 C C . LEU A 1 96 ? 29.274 57.508 17.513 1.000 65.859 0 96 LEU AAA C 1 ? +ATOM 746 O O . LEU A 1 96 ? 28.700 56.575 18.070 1.000 68.055 0 96 LEU AAA O 1 ? +ATOM 747 C CB . LEU A 1 96 ? 31.386 56.934 16.236 1.000 62.358 0 96 LEU AAA CB 1 ? +ATOM 748 C CG . LEU A 1 96 ? 31.718 55.693 17.064 1.000 61.918 0 96 LEU AAA CG 1 ? +ATOM 749 C CD1 . LEU A 1 96 ? 31.109 54.437 16.454 1.000 60.731 0 96 LEU AAA CD1 1 ? +ATOM 750 C CD2 . LEU A 1 96 ? 33.225 55.536 17.209 1.000 61.438 0 96 LEU AAA CD2 1 ? +ATOM 751 N N . GLU A 1 97 ? 29.381 58.728 18.050 1.000 69.151 0 97 GLU AAA N 1 ? +ATOM 752 C CA . GLU A 1 97 ? 28.756 59.086 19.316 1.000 72.649 0 97 GLU AAA CA 1 ? +ATOM 753 C C . GLU A 1 97 ? 27.254 58.810 19.257 1.000 69.613 0 97 GLU AAA C 1 ? +ATOM 754 O O . GLU A 1 97 ? 26.701 58.244 20.195 1.000 64.788 0 97 GLU AAA O 1 ? +ATOM 755 C CB . GLU A 1 97 ? 29.073 60.549 19.648 1.000 80.108 0 97 GLU AAA CB 1 ? +ATOM 756 C CG . GLU A 1 97 ? 28.203 61.169 20.734 1.000 86.649 0 97 GLU AAA CG 1 ? +ATOM 757 C CD . GLU A 1 97 ? 28.085 60.387 22.033 1.000 92.240 0 97 GLU AAA CD 1 ? +ATOM 758 O OE1 . GLU A 1 97 ? 29.131 59.934 22.546 1.000 94.620 0 97 GLU AAA OE1 1 ? +ATOM 759 O OE2 . GLU A 1 97 ? 26.944 60.252 22.541 1.000 92.909 0 97 GLU AAA OE2 1 ? +ATOM 760 N N . GLU A 1 98 ? 26.613 59.189 18.142 1.000 71.807 0 98 GLU AAA N 1 ? +ATOM 761 C CA . GLU A 1 98 ? 25.163 59.126 18.006 1.000 71.521 0 98 GLU AAA CA 1 ? +ATOM 762 C C . GLU A 1 98 ? 24.676 57.814 17.387 1.000 65.530 0 98 GLU AAA C 1 ? +ATOM 763 O O . GLU A 1 98 ? 23.475 57.660 17.186 1.000 67.962 0 98 GLU AAA O 1 ? +ATOM 764 C CB . GLU A 1 98 ? 24.649 60.277 17.136 1.000 76.089 0 98 GLU AAA CB 1 ? +ATOM 765 C CG . GLU A 1 98 ? 23.958 61.380 17.921 1.000 83.051 0 98 GLU AAA CG 1 ? +ATOM 766 C CD . GLU A 1 98 ? 22.879 62.126 17.150 1.000 87.557 0 98 GLU AAA CD 1 ? +ATOM 767 O OE1 . GLU A 1 98 ? 22.183 62.964 17.767 1.000 91.173 0 98 GLU AAA OE1 1 ? +ATOM 768 O OE2 . GLU A 1 98 ? 22.726 61.859 15.936 1.000 86.504 0 98 GLU AAA OE2 1 ? +ATOM 769 N N . PHE A 1 99 ? 25.582 56.871 17.098 1.000 59.934 0 99 PHE AAA N 1 ? +ATOM 770 C CA . PHE A 1 99 ? 25.252 55.688 16.310 1.000 56.046 0 99 PHE AAA CA 1 ? +ATOM 771 C C . PHE A 1 99 ? 24.528 54.654 17.172 1.000 56.719 0 99 PHE AAA C 1 ? +ATOM 772 O O . PHE A 1 99 ? 25.150 54.000 18.008 1.000 56.418 0 99 PHE AAA O 1 ? +ATOM 773 C CB . PHE A 1 99 ? 26.542 55.124 15.708 1.000 52.611 0 99 PHE AAA CB 1 ? +ATOM 774 C CG . PHE A 1 99 ? 26.422 53.868 14.884 1.000 48.278 0 99 PHE AAA CG 1 ? +ATOM 775 C CD1 . PHE A 1 99 ? 25.447 53.739 13.909 1.000 47.117 0 99 PHE AAA CD1 1 ? +ATOM 776 C CD2 . PHE A 1 99 ? 27.341 52.838 15.038 1.000 46.631 0 99 PHE AAA CD2 1 ? +ATOM 777 C CE1 . PHE A 1 99 ? 25.375 52.593 13.130 1.000 45.823 0 99 PHE AAA CE1 1 ? +ATOM 778 C CE2 . PHE A 1 99 ? 27.272 51.697 14.254 1.000 44.953 0 99 PHE AAA CE2 1 ? +ATOM 779 C CZ . PHE A 1 99 ? 26.290 51.577 13.300 1.000 44.498 0 99 PHE AAA CZ 1 ? +ATOM 780 N N . ASN A 1 100 ? 23.215 54.496 16.951 1.000 57.254 0 100 ASN AAA N 1 ? +ATOM 781 C CA . ASN A 1 100 ? 22.422 53.583 17.761 1.000 58.078 0 100 ASN AAA CA 1 ? +ATOM 782 C C . ASN A 1 100 ? 21.607 52.597 16.917 1.000 58.603 0 100 ASN AAA C 1 ? +ATOM 783 O O . ASN A 1 100 ? 21.280 51.524 17.421 1.000 57.546 0 100 ASN AAA O 1 ? +ATOM 784 C CB . ASN A 1 100 ? 21.534 54.347 18.745 1.000 59.012 0 100 ASN AAA CB 1 ? +ATOM 785 C CG . ASN A 1 100 ? 22.340 55.061 19.810 1.000 61.839 0 100 ASN AAA CG 1 ? +ATOM 786 O OD1 . ASN A 1 100 ? 23.280 54.495 20.367 1.000 59.706 0 100 ASN AAA OD1 1 ? +ATOM 787 N ND2 . ASN A 1 100 ? 22.001 56.311 20.087 1.000 65.291 0 100 ASN AAA ND2 1 ? +ATOM 788 N N . ASP A 1 101 ? 21.279 52.937 15.659 1.000 58.518 0 101 ASP AAA N 1 ? +ATOM 789 C CA . ASP A 1 101 ? 20.439 52.075 14.837 1.000 61.389 0 101 ASP AAA CA 1 ? +ATOM 790 C C . ASP A 1 101 ? 21.109 51.788 13.492 1.000 57.976 0 101 ASP AAA C 1 ? +ATOM 791 O O . ASP A 1 101 ? 21.857 52.617 12.975 1.000 60.930 0 101 ASP AAA O 1 ? +ATOM 792 C CB . ASP A 1 101 ? 19.041 52.677 14.665 1.000 68.579 0 101 ASP AAA CB 1 ? +ATOM 793 C CG . ASP A 1 101 ? 18.084 52.395 15.816 1.000 75.343 0 101 ASP AAA CG 1 ? +ATOM 794 O OD1 . ASP A 1 101 ? 18.456 51.624 16.731 1.000 78.249 0 101 ASP AAA OD1 1 ? +ATOM 795 O OD2 . ASP A 1 101 ? 16.963 52.946 15.786 1.000 80.105 0 101 ASP AAA OD2 1 ? +ATOM 796 N N . VAL A 1 102 ? 20.818 50.597 12.943 1.000 50.349 0 102 VAL AAA N 1 ? +ATOM 797 C CA . VAL A 1 102 ? 21.427 50.104 11.715 1.000 48.498 0 102 VAL AAA CA 1 ? +ATOM 798 C C . VAL A 1 102 ? 20.325 49.552 10.810 1.000 45.563 0 102 VAL AAA C 1 ? +ATOM 799 O O . VAL A 1 102 ? 19.483 48.793 11.281 1.000 44.279 0 102 VAL AAA O 1 ? +ATOM 800 C CB . VAL A 1 102 ? 22.474 49.010 12.010 1.000 48.420 0 102 VAL AAA CB 1 ? +ATOM 801 C CG1 . VAL A 1 102 ? 23.162 48.514 10.748 1.000 48.661 0 102 VAL AAA CG1 1 ? +ATOM 802 C CG2 . VAL A 1 102 ? 23.510 49.460 13.022 1.000 49.798 0 102 VAL AAA CG2 1 ? +ATOM 803 N N . TYR A 1 103 ? 20.361 49.907 9.514 1.000 44.354 0 103 TYR AAA N 1 ? +ATOM 804 C CA . TYR A 1 103 ? 19.366 49.451 8.551 1.000 44.876 0 103 TYR AAA CA 1 ? +ATOM 805 C C . TYR A 1 103 ? 20.027 48.787 7.344 1.000 43.765 0 103 TYR AAA C 1 ? +ATOM 806 O O . TYR A 1 103 ? 20.967 49.338 6.777 1.000 43.220 0 103 TYR AAA O 1 ? +ATOM 807 C CB . TYR A 1 103 ? 18.500 50.608 8.048 1.000 45.704 0 103 TYR AAA CB 1 ? +ATOM 808 C CG . TYR A 1 103 ? 17.605 51.236 9.085 1.000 47.567 0 103 TYR AAA CG 1 ? +ATOM 809 C CD1 . TYR A 1 103 ? 18.099 52.147 10.005 1.000 49.266 0 103 TYR AAA CD1 1 ? +ATOM 810 C CD2 . TYR A 1 103 ? 16.259 50.922 9.148 1.000 47.748 0 103 TYR AAA CD2 1 ? +ATOM 811 C CE1 . TYR A 1 103 ? 17.281 52.732 10.958 1.000 48.777 0 103 TYR AAA CE1 1 ? +ATOM 812 C CE2 . TYR A 1 103 ? 15.426 51.500 10.094 1.000 48.658 0 103 TYR AAA CE2 1 ? +ATOM 813 C CZ . TYR A 1 103 ? 15.937 52.407 11.003 1.000 49.401 0 103 TYR AAA CZ 1 ? +ATOM 814 O OH . TYR A 1 103 ? 15.108 52.974 11.947 1.000 52.608 0 103 TYR AAA OH 1 ? +ATOM 815 N N . LEU A 1 104 ? 19.484 47.628 6.938 1.000 42.173 0 104 LEU AAA N 1 ? +ATOM 816 C CA . LEU A 1 104 ? 19.976 46.860 5.803 1.000 41.452 0 104 LEU AAA CA 1 ? +ATOM 817 C C . LEU A 1 104 ? 18.906 46.836 4.716 1.000 41.712 0 104 LEU AAA C 1 ? +ATOM 818 O O . LEU A 1 104 ? 17.726 46.730 5.026 1.000 41.654 0 104 LEU AAA O 1 ? +ATOM 819 C CB . LEU A 1 104 ? 20.287 45.436 6.276 1.000 40.684 0 104 LEU AAA CB 1 ? +ATOM 820 C CG . LEU A 1 104 ? 21.189 45.328 7.505 1.000 40.981 0 104 LEU AAA CG 1 ? +ATOM 821 C CD1 . LEU A 1 104 ? 21.179 43.914 8.058 1.000 41.737 0 104 LEU AAA CD1 1 ? +ATOM 822 C CD2 . LEU A 1 104 ? 22.610 45.745 7.179 1.000 41.301 0 104 LEU AAA CD2 1 ? +ATOM 823 N N . VAL A 1 105 ? 19.330 46.893 3.448 1.000 42.579 0 105 VAL AAA N 1 ? +ATOM 824 C CA . VAL A 1 105 ? 18.413 46.953 2.318 1.000 44.827 0 105 VAL AAA CA 1 ? +ATOM 825 C C . VAL A 1 105 ? 18.798 45.880 1.300 1.000 47.256 0 105 VAL AAA C 1 ? +ATOM 826 O O . VAL A 1 105 ? 19.977 45.709 0.999 1.000 47.101 0 105 VAL AAA O 1 ? +ATOM 827 C CB . VAL A 1 105 ? 18.424 48.351 1.666 1.000 45.218 0 105 VAL AAA CB 1 ? +ATOM 828 C CG1 . VAL A 1 105 ? 17.460 48.451 0.494 1.000 45.321 0 105 VAL AAA CG1 1 ? +ATOM 829 C CG2 . VAL A 1 105 ? 18.138 49.445 2.681 1.000 45.295 0 105 VAL AAA CG2 1 ? +ATOM 830 N N . THR A 1 106 ? 17.789 45.173 0.772 1.000 49.882 0 106 THR AAA N 1 ? +ATOM 831 C CA . THR A 1 106 ? 17.982 44.167 -0.262 1.000 52.323 0 106 THR AAA CA 1 ? +ATOM 832 C C . THR A 1 106 ? 16.782 44.180 -1.206 1.000 54.845 0 106 THR AAA C 1 ? +ATOM 833 O O . THR A 1 106 ? 15.786 44.846 -0.935 1.000 57.975 0 106 THR AAA O 1 ? +ATOM 834 C CB . THR A 1 106 ? 18.170 42.760 0.324 1.000 52.806 0 106 THR AAA CB 1 ? +ATOM 835 O OG1 . THR A 1 106 ? 16.960 42.334 0.951 1.000 51.282 0 106 THR AAA OG1 1 ? +ATOM 836 C CG2 . THR A 1 106 ? 19.293 42.681 1.334 1.000 54.580 0 106 THR AAA CG2 1 ? +ATOM 837 N N . HIS A 1 107 ? 16.893 43.441 -2.317 1.000 55.592 0 107 HIS AAA N 1 ? +ATOM 838 C CA . HIS A 1 107 ? 15.781 43.275 -3.238 1.000 57.016 0 107 HIS AAA CA 1 ? +ATOM 839 C C . HIS A 1 107 ? 14.641 42.580 -2.502 1.000 55.582 0 107 HIS AAA C 1 ? +ATOM 840 O O . HIS A 1 107 ? 14.882 41.694 -1.682 1.000 51.318 0 107 HIS AAA O 1 ? +ATOM 841 C CB . HIS A 1 107 ? 16.187 42.461 -4.473 1.000 59.667 0 107 HIS AAA CB 1 ? +ATOM 842 C CG . HIS A 1 107 ? 17.139 43.152 -5.390 1.000 64.682 0 107 HIS AAA CG 1 ? +ATOM 843 N ND1 . HIS A 1 107 ? 16.788 44.251 -6.146 1.000 67.712 0 107 HIS AAA ND1 1 ? +ATOM 844 C CD2 . HIS A 1 107 ? 18.424 42.888 -5.685 1.000 66.260 0 107 HIS AAA CD2 1 ? +ATOM 845 C CE1 . HIS A 1 107 ? 17.837 44.639 -6.861 1.000 70.337 0 107 HIS AAA CE1 1 ? +ATOM 846 N NE2 . HIS A 1 107 ? 18.840 43.824 -6.600 1.000 68.485 0 107 HIS AAA NE2 1 ? +ATOM 847 N N . LEU A 1 108 ? 13.409 43.013 -2.798 1.000 57.048 0 108 LEU AAA N 1 ? +ATOM 848 C CA . LEU A 1 108 ? 12.216 42.401 -2.239 1.000 56.497 0 108 LEU AAA CA 1 ? +ATOM 849 C C . LEU A 1 108 ? 11.832 41.203 -3.099 1.000 57.801 0 108 LEU AAA C 1 ? +ATOM 850 O O . LEU A 1 108 ? 11.581 41.351 -4.293 1.000 60.834 0 108 LEU AAA O 1 ? +ATOM 851 C CB . LEU A 1 108 ? 11.075 43.423 -2.192 1.000 55.801 0 108 LEU AAA CB 1 ? +ATOM 852 C CG . LEU A 1 108 ? 9.746 42.874 -1.674 1.000 55.405 0 108 LEU AAA CG 1 ? +ATOM 853 C CD1 . LEU A 1 108 ? 9.806 42.625 -0.172 1.000 55.160 0 108 LEU AAA CD1 1 ? +ATOM 854 C CD2 . LEU A 1 108 ? 8.596 43.804 -2.018 1.000 56.472 0 108 LEU AAA CD2 1 ? +ATOM 855 N N . MET A 1 109 ? 11.765 40.029 -2.465 1.000 57.799 0 109 MET AAA N 1 ? +ATOM 856 C CA . MET A 1 109 ? 11.501 38.783 -3.161 1.000 58.521 0 109 MET AAA CA 1 ? +ATOM 857 C C . MET A 1 109 ? 10.002 38.652 -3.417 1.000 59.550 0 109 MET AAA C 1 ? +ATOM 858 O O . MET A 1 109 ? 9.201 39.374 -2.826 1.000 59.999 0 109 MET AAA O 1 ? +ATOM 859 C CB . MET A 1 109 ? 11.995 37.594 -2.329 1.000 58.564 0 109 MET AAA CB 1 ? +ATOM 860 C CG . MET A 1 109 ? 13.510 37.503 -2.242 1.000 58.049 0 109 MET AAA CG 1 ? +ATOM 861 S SD . MET A 1 109 ? 14.297 37.333 -3.867 1.000 59.747 0 109 MET AAA SD 1 ? +ATOM 862 C CE . MET A 1 109 ? 14.875 39.009 -4.127 1.000 60.520 0 109 MET AAA CE 1 ? +ATOM 863 N N . GLY A 1 110 ? 9.642 37.724 -4.312 1.000 58.959 0 110 GLY AAA N 1 ? +ATOM 864 C CA . GLY A 1 110 ? 8.258 37.504 -4.700 1.000 58.053 0 110 GLY AAA CA 1 ? +ATOM 865 C C . GLY A 1 110 ? 7.481 36.699 -3.660 1.000 55.886 0 110 GLY AAA C 1 ? +ATOM 866 O O . GLY A 1 110 ? 6.382 37.088 -3.271 1.000 56.296 0 110 GLY AAA O 1 ? +ATOM 867 N N . ALA A 1 111 ? 8.056 35.566 -3.239 1.000 56.305 0 111 ALA AAA N 1 ? +ATOM 868 C CA . ALA A 1 111 ? 7.383 34.630 -2.352 1.000 57.510 0 111 ALA AAA CA 1 ? +ATOM 869 C C . ALA A 1 111 ? 8.390 33.636 -1.783 1.000 58.804 0 111 ALA AAA C 1 ? +ATOM 870 O O . ALA A 1 111 ? 9.373 33.316 -2.447 1.000 60.124 0 111 ALA AAA O 1 ? +ATOM 871 C CB . ALA A 1 111 ? 6.294 33.907 -3.107 1.000 58.300 0 111 ALA AAA CB 1 ? +ATOM 872 N N . ASP A 1 112 ? 8.113 33.144 -0.567 1.000 60.392 0 112 ASP AAA N 1 ? +ATOM 873 C CA . ASP A 1 112 ? 8.900 32.088 0.052 1.000 63.846 0 112 ASP AAA CA 1 ? +ATOM 874 C C . ASP A 1 112 ? 8.290 30.738 -0.327 1.000 64.988 0 112 ASP AAA C 1 ? +ATOM 875 O O . ASP A 1 112 ? 7.318 30.697 -1.075 1.000 67.571 0 112 ASP AAA O 1 ? +ATOM 876 C CB . ASP A 1 112 ? 9.028 32.311 1.564 1.000 68.735 0 112 ASP AAA CB 1 ? +ATOM 877 C CG . ASP A 1 112 ? 7.717 32.276 2.328 1.000 75.161 0 112 ASP AAA CG 1 ? +ATOM 878 O OD1 . ASP A 1 112 ? 7.547 31.361 3.156 1.000 78.770 0 112 ASP AAA OD1 1 ? +ATOM 879 O OD2 . ASP A 1 112 ? 6.887 33.174 2.101 1.000 84.042 0 112 ASP AAA OD2 1 ? +ATOM 880 N N . LEU A 1 113 ? 8.865 29.639 0.187 1.000 65.953 0 113 LEU AAA N 1 ? +ATOM 881 C CA . LEU A 1 113 ? 8.498 28.293 -0.240 1.000 67.124 0 113 LEU AAA CA 1 ? +ATOM 882 C C . LEU A 1 113 ? 7.307 27.736 0.540 1.000 69.884 0 113 LEU AAA C 1 ? +ATOM 883 O O . LEU A 1 113 ? 6.911 26.598 0.299 1.000 69.336 0 113 LEU AAA O 1 ? +ATOM 884 C CB . LEU A 1 113 ? 9.704 27.363 -0.081 1.000 65.844 0 113 LEU AAA CB 1 ? +ATOM 885 C CG . LEU A 1 113 ? 10.892 27.635 -1.001 1.000 65.648 0 113 LEU AAA CG 1 ? +ATOM 886 C CD1 . LEU A 1 113 ? 11.868 26.470 -0.963 1.000 65.521 0 113 LEU AAA CD1 1 ? +ATOM 887 C CD2 . LEU A 1 113 ? 10.445 27.902 -2.430 1.000 68.566 0 113 LEU AAA CD2 1 ? +ATOM 888 N N . ASN A 1 114 ? 6.748 28.511 1.478 1.000 73.525 0 114 ASN AAA N 1 ? +ATOM 889 C CA . ASN A 1 114 ? 5.477 28.154 2.089 1.000 73.823 0 114 ASN AAA CA 1 ? +ATOM 890 C C . ASN A 1 114 ? 4.339 28.577 1.164 1.000 76.543 0 114 ASN AAA C 1 ? +ATOM 891 O O . ASN A 1 114 ? 3.319 27.896 1.103 1.000 83.269 0 114 ASN AAA O 1 ? +ATOM 892 C CB . ASN A 1 114 ? 5.315 28.758 3.486 1.000 73.469 0 114 ASN AAA CB 1 ? +ATOM 893 C CG . ASN A 1 114 ? 6.170 28.077 4.533 1.000 70.770 0 114 ASN AAA CG 1 ? +ATOM 894 O OD1 . ASN A 1 114 ? 7.093 28.680 5.072 1.000 69.135 0 114 ASN AAA OD1 1 ? +ATOM 895 N ND2 . ASN A 1 114 ? 5.871 26.822 4.831 1.000 71.625 0 114 ASN AAA ND2 1 ? +ATOM 896 N N . ASN A 1 115 ? 4.539 29.684 0.431 1.000 77.672 0 115 ASN AAA N 1 ? +ATOM 897 C CA . ASN A 1 115 ? 3.508 30.264 -0.418 1.000 79.836 0 115 ASN AAA CA 1 ? +ATOM 898 C C . ASN A 1 115 ? 3.711 29.886 -1.884 1.000 84.531 0 115 ASN AAA C 1 ? +ATOM 899 O O . ASN A 1 115 ? 3.131 30.523 -2.761 1.000 88.821 0 115 ASN AAA O 1 ? +ATOM 900 C CB . ASN A 1 115 ? 3.475 31.790 -0.308 1.000 79.929 0 115 ASN AAA CB 1 ? +ATOM 901 C CG . ASN A 1 115 ? 3.314 32.272 1.117 1.000 81.326 0 115 ASN AAA CG 1 ? +ATOM 902 O OD1 . ASN A 1 115 ? 2.287 32.029 1.747 1.000 80.760 0 115 ASN AAA OD1 1 ? +ATOM 903 N ND2 . ASN A 1 115 ? 4.322 32.956 1.631 1.000 80.807 0 115 ASN AAA ND2 1 ? +ATOM 904 N N . ILE A 1 116 ? 4.554 28.878 -2.150 1.000 85.563 0 116 ILE AAA N 1 ? +ATOM 905 C CA . ILE A 1 116 ? 4.632 28.260 -3.465 1.000 85.400 0 116 ILE AAA CA 1 ? +ATOM 906 C C . ILE A 1 116 ? 3.943 26.897 -3.397 1.000 92.333 0 116 ILE AAA C 1 ? +ATOM 907 O O . ILE A 1 116 ? 3.300 26.488 -4.361 1.000 93.688 0 116 ILE AAA O 1 ? +ATOM 908 C CB . ILE A 1 116 ? 6.091 28.167 -3.964 1.000 81.904 0 116 ILE AAA CB 1 ? +ATOM 909 C CG1 . ILE A 1 116 ? 6.737 29.548 -4.122 1.000 80.317 0 116 ILE AAA CG1 1 ? +ATOM 910 C CG2 . ILE A 1 116 ? 6.185 27.371 -5.257 1.000 83.063 0 116 ILE AAA CG2 1 ? +ATOM 911 C CD1 . ILE A 1 116 ? 6.104 30.433 -5.175 1.000 80.020 0 116 ILE AAA CD1 1 ? +ATOM 912 N N . VAL A 1 117 ? 4.076 26.206 -2.253 1.000 99.341 0 117 VAL AAA N 1 ? +ATOM 913 C CA . VAL A 1 117 ? 3.358 24.964 -1.995 1.000 105.988 0 117 VAL AAA CA 1 ? +ATOM 914 C C . VAL A 1 117 ? 1.857 25.252 -1.990 1.000 110.020 0 117 VAL AAA C 1 ? +ATOM 915 O O . VAL A 1 117 ? 1.082 24.538 -2.622 1.000 109.767 0 117 VAL AAA O 1 ? +ATOM 916 C CB . VAL A 1 117 ? 3.805 24.310 -0.670 1.000 106.620 0 117 VAL AAA CB 1 ? +ATOM 917 C CG1 . VAL A 1 117 ? 2.889 23.165 -0.253 1.000 108.444 0 117 VAL AAA CG1 1 ? +ATOM 918 C CG2 . VAL A 1 117 ? 5.248 23.835 -0.729 1.000 103.225 0 117 VAL AAA CG2 1 ? +ATOM 919 N N . LYS A 1 118 ? 1.468 26.291 -1.241 1.000 114.109 0 118 LYS AAA N 1 ? +ATOM 920 C CA . LYS A 1 118 ? 0.114 26.822 -1.265 1.000 117.030 0 118 LYS AAA CA 1 ? +ATOM 921 C C . LYS A 1 118 ? -0.313 27.097 -2.707 1.000 120.405 0 118 LYS AAA C 1 ? +ATOM 922 O O . LYS A 1 118 ? -1.387 26.669 -3.123 1.000 123.558 0 118 LYS AAA O 1 ? +ATOM 923 C CB . LYS A 1 118 ? 0.042 28.089 -0.402 1.000 116.353 0 118 LYS AAA CB 1 ? +ATOM 924 C CG . LYS A 1 118 ? -1.020 29.114 -0.792 1.000 117.440 0 118 LYS AAA CG 1 ? +ATOM 925 C CD . LYS A 1 118 ? -2.454 28.633 -0.669 1.000 116.984 0 118 LYS AAA CD 1 ? +ATOM 926 C CE . LYS A 1 118 ? -3.451 29.595 -1.279 1.000 115.935 0 118 LYS AAA CE 1 ? +ATOM 927 N NZ . LYS A 1 118 ? -3.395 30.932 -0.641 1.000 113.802 0 118 LYS AAA NZ 1 ? +ATOM 928 N N . CYS A 1 119 ? 0.539 27.813 -3.453 1.000 122.387 0 119 CYS AAA N 1 ? +ATOM 929 C CA . CYS A 1 119 ? 0.203 28.312 -4.779 1.000 126.552 0 119 CYS AAA CA 1 ? +ATOM 930 C C . CYS A 1 119 ? -0.199 27.173 -5.717 1.000 128.567 0 119 CYS AAA C 1 ? +ATOM 931 O O . CYS A 1 119 ? -1.366 27.070 -6.092 1.000 130.985 0 119 CYS AAA O 1 ? +ATOM 932 C CB . CYS A 1 119 ? 1.365 29.097 -5.379 1.000 127.218 0 119 CYS AAA CB 1 ? +ATOM 933 S SG . CYS A 1 119 ? 1.096 29.594 -7.102 1.000 128.996 0 119 CYS AAA SG 1 ? +ATOM 934 N N . GLN A 1 120 ? 0.773 26.329 -6.088 1.000 125.935 0 120 GLN AAA N 1 ? +ATOM 935 C CA . GLN A 1 120 ? 0.599 25.366 -7.166 1.000 122.837 0 120 GLN AAA CA 1 ? +ATOM 936 C C . GLN A 1 120 ? 1.334 24.073 -6.812 1.000 116.299 0 120 GLN AAA C 1 ? +ATOM 937 O O . GLN A 1 120 ? 2.146 24.051 -5.888 1.000 111.188 0 120 GLN AAA O 1 ? +ATOM 938 C CB . GLN A 1 120 ? 1.099 25.979 -8.480 1.000 123.412 0 120 GLN AAA CB 1 ? +ATOM 939 C CG . GLN A 1 120 ? 0.482 25.380 -9.740 1.000 124.876 0 120 GLN AAA CG 1 ? +ATOM 940 C CD . GLN A 1 120 ? -1.019 25.546 -9.795 1.000 124.492 0 120 GLN AAA CD 1 ? +ATOM 941 O OE1 . GLN A 1 120 ? -1.535 26.659 -9.858 1.000 123.762 0 120 GLN AAA OE1 1 ? +ATOM 942 N NE2 . GLN A 1 120 ? -1.737 24.434 -9.774 1.000 125.131 0 120 GLN AAA NE2 1 ? +ATOM 943 N N . LYS A 1 121 ? 1.028 23.000 -7.554 1.000 110.972 0 121 LYS AAA N 1 ? +ATOM 944 C CA . LYS A 1 121 ? 1.589 21.681 -7.307 1.000 107.535 0 121 LYS AAA CA 1 ? +ATOM 945 C C . LYS A 1 121 ? 2.910 21.552 -8.065 1.000 102.858 0 121 LYS AAA C 1 ? +ATOM 946 O O . LYS A 1 121 ? 2.985 21.906 -9.241 1.000 102.022 0 121 LYS AAA O 1 ? +ATOM 947 C CB . LYS A 1 121 ? 0.589 20.597 -7.730 1.000 109.819 0 121 LYS AAA CB 1 ? +ATOM 948 C CG . LYS A 1 121 ? -0.859 20.843 -7.317 1.000 111.121 0 121 LYS AAA CG 1 ? +ATOM 949 C CD . LYS A 1 121 ? -1.064 21.007 -5.821 1.000 109.261 0 121 LYS AAA CD 1 ? +ATOM 950 C CE . LYS A 1 121 ? -2.382 21.666 -5.465 1.000 108.244 0 121 LYS AAA CE 1 ? +ATOM 951 N NZ . LYS A 1 121 ? -2.346 23.131 -5.687 1.000 104.790 0 121 LYS AAA NZ 1 ? +ATOM 952 N N . LEU A 1 122 ? 3.935 21.021 -7.385 1.000 94.401 0 122 LEU AAA N 1 ? +ATOM 953 C CA . LEU A 1 122 ? 5.303 21.073 -7.876 1.000 88.895 0 122 LEU AAA CA 1 ? +ATOM 954 C C . LEU A 1 122 ? 5.589 19.870 -8.772 1.000 84.438 0 122 LEU AAA C 1 ? +ATOM 955 O O . LEU A 1 122 ? 5.713 18.746 -8.290 1.000 77.978 0 122 LEU AAA O 1 ? +ATOM 956 C CB . LEU A 1 122 ? 6.271 21.099 -6.687 1.000 90.182 0 122 LEU AAA CB 1 ? +ATOM 957 C CG . LEU A 1 122 ? 6.277 22.368 -5.834 1.000 91.608 0 122 LEU AAA CG 1 ? +ATOM 958 C CD1 . LEU A 1 122 ? 6.272 23.623 -6.698 1.000 92.131 0 122 LEU AAA CD1 1 ? +ATOM 959 C CD2 . LEU A 1 122 ? 5.108 22.379 -4.857 1.000 93.065 0 122 LEU AAA CD2 1 ? +ATOM 960 N N . THR A 1 123 ? 5.698 20.131 -10.081 1.000 84.330 0 123 THR AAA N 1 ? +ATOM 961 C CA . THR A 1 123 ? 6.191 19.146 -11.028 1.000 84.425 0 123 THR AAA CA 1 ? +ATOM 962 C C . THR A 1 123 ? 7.657 18.870 -10.708 1.000 83.691 0 123 THR AAA C 1 ? +ATOM 963 O O . THR A 1 123 ? 8.396 19.791 -10.363 1.000 82.873 0 123 THR AAA O 1 ? +ATOM 964 C CB . THR A 1 123 ? 5.991 19.613 -12.478 1.000 85.817 0 123 THR AAA CB 1 ? +ATOM 965 O OG1 . THR A 1 123 ? 6.613 20.887 -12.648 1.000 84.005 0 123 THR AAA OG1 1 ? +ATOM 966 C CG2 . THR A 1 123 ? 4.534 19.719 -12.869 1.000 86.964 0 123 THR AAA CG2 1 ? +ATOM 967 N N . ASP A 1 124 ? 8.057 17.598 -10.836 1.000 84.049 0 124 ASP AAA N 1 ? +ATOM 968 C CA . ASP A 1 124 ? 9.370 17.130 -10.418 1.000 83.645 0 124 ASP AAA CA 1 ? +ATOM 969 C C . ASP A 1 124 ? 10.468 17.992 -11.042 1.000 85.114 0 124 ASP AAA C 1 ? +ATOM 970 O O . ASP A 1 124 ? 11.508 18.205 -10.422 1.000 86.053 0 124 ASP AAA O 1 ? +ATOM 971 C CB . ASP A 1 124 ? 9.571 15.655 -10.783 1.000 83.970 0 124 ASP AAA CB 1 ? +ATOM 972 C CG . ASP A 1 124 ? 10.797 15.014 -10.151 1.000 84.512 0 124 ASP AAA CG 1 ? +ATOM 973 O OD1 . ASP A 1 124 ? 10.773 14.792 -8.926 1.000 83.490 0 124 ASP AAA OD1 1 ? +ATOM 974 O OD2 . ASP A 1 124 ? 11.767 14.740 -10.886 1.000 84.242 0 124 ASP AAA OD2 1 ? +ATOM 975 N N . ASP A 1 125 ? 10.226 18.485 -12.265 1.000 85.173 0 125 ASP AAA N 1 ? +ATOM 976 C CA . ASP A 1 125 ? 11.220 19.252 -13.000 1.000 84.463 0 125 ASP AAA CA 1 ? +ATOM 977 C C . ASP A 1 125 ? 11.429 20.613 -12.339 1.000 79.052 0 125 ASP AAA C 1 ? +ATOM 978 O O . ASP A 1 125 ? 12.530 21.151 -12.398 1.000 81.918 0 125 ASP AAA O 1 ? +ATOM 979 C CB . ASP A 1 125 ? 10.833 19.402 -14.476 1.000 89.545 0 125 ASP AAA CB 1 ? +ATOM 980 C CG . ASP A 1 125 ? 11.987 19.786 -15.393 1.000 93.856 0 125 ASP AAA CG 1 ? +ATOM 981 O OD1 . ASP A 1 125 ? 13.062 20.161 -14.874 1.000 94.562 0 125 ASP AAA OD1 1 ? +ATOM 982 O OD2 . ASP A 1 125 ? 11.812 19.687 -16.627 1.000 95.109 0 125 ASP AAA OD2 1 ? +ATOM 983 N N . HIS A 1 126 ? 10.380 21.168 -11.716 1.000 73.715 0 126 HIS AAA N 1 ? +ATOM 984 C CA . HIS A 1 126 ? 10.499 22.451 -11.038 1.000 70.097 0 126 HIS AAA CA 1 ? +ATOM 985 C C . HIS A 1 126 ? 11.212 22.288 -9.692 1.000 62.758 0 126 HIS AAA C 1 ? +ATOM 986 O O . HIS A 1 126 ? 12.021 23.133 -9.326 1.000 54.161 0 126 HIS AAA O 1 ? +ATOM 987 C CB . HIS A 1 126 ? 9.138 23.137 -10.882 1.000 71.620 0 126 HIS AAA CB 1 ? +ATOM 988 C CG . HIS A 1 126 ? 9.268 24.604 -10.627 1.000 73.521 0 126 HIS AAA CG 1 ? +ATOM 989 N ND1 . HIS A 1 126 ? 9.687 25.484 -11.603 1.000 73.409 0 126 HIS AAA ND1 1 ? +ATOM 990 C CD2 . HIS A 1 126 ? 9.054 25.344 -9.526 1.000 74.260 0 126 HIS AAA CD2 1 ? +ATOM 991 C CE1 . HIS A 1 126 ? 9.723 26.712 -11.101 1.000 73.995 0 126 HIS AAA CE1 1 ? +ATOM 992 N NE2 . HIS A 1 126 ? 9.342 26.652 -9.839 1.000 73.888 0 126 HIS AAA NE2 1 ? +ATOM 993 N N . VAL A 1 127 ? 10.902 21.207 -8.963 1.000 60.930 0 127 VAL AAA N 1 ? +ATOM 994 C CA . VAL A 1 127 ? 11.560 20.903 -7.701 1.000 60.226 0 127 VAL AAA CA 1 ? +ATOM 995 C C . VAL A 1 127 ? 13.068 20.825 -7.927 1.000 57.995 0 127 VAL AAA C 1 ? +ATOM 996 O O . VAL A 1 127 ? 13.826 21.434 -7.175 1.000 56.926 0 127 VAL AAA O 1 ? +ATOM 997 C CB . VAL A 1 127 ? 11.016 19.606 -7.070 1.000 62.596 0 127 VAL AAA CB 1 ? +ATOM 998 C CG1 . VAL A 1 127 ? 11.872 19.111 -5.912 1.000 61.673 0 127 VAL AAA CG1 1 ? +ATOM 999 C CG2 . VAL A 1 127 ? 9.577 19.776 -6.617 1.000 64.839 0 127 VAL AAA CG2 1 ? +ATOM 1000 N N . GLN A 1 128 ? 13.484 20.079 -8.960 1.000 55.034 0 128 GLN AAA N 1 ? +ATOM 1001 C CA . GLN A 1 128 ? 14.890 19.946 -9.317 1.000 53.040 0 128 GLN AAA CA 1 ? +ATOM 1002 C C . GLN A 1 128 ? 15.535 21.326 -9.444 1.000 51.425 0 128 GLN AAA C 1 ? +ATOM 1003 O O . GLN A 1 128 ? 16.635 21.547 -8.938 1.000 52.111 0 128 GLN AAA O 1 ? +ATOM 1004 C CB . GLN A 1 128 ? 15.057 19.179 -10.632 1.000 54.996 0 128 GLN AAA CB 1 ? +ATOM 1005 C CG . GLN A 1 128 ? 14.723 17.697 -10.536 1.000 56.168 0 128 GLN AAA CG 1 ? +ATOM 1006 C CD . GLN A 1 128 ? 14.681 17.010 -11.882 1.000 59.717 0 128 GLN AAA CD 1 ? +ATOM 1007 O OE1 . GLN A 1 128 ? 13.621 16.641 -12.385 1.000 62.462 0 128 GLN AAA OE1 1 ? +ATOM 1008 N NE2 . GLN A 1 128 ? 15.845 16.828 -12.482 1.000 60.309 0 128 GLN AAA NE2 1 ? +ATOM 1009 N N . PHE A 1 129 ? 14.846 22.251 -10.122 1.000 48.837 0 129 PHE AAA N 1 ? +ATOM 1010 C CA . PHE A 1 129 ? 15.382 23.582 -10.362 1.000 46.272 0 129 PHE AAA CA 1 ? +ATOM 1011 C C . PHE A 1 129 ? 15.534 24.366 -9.055 1.000 43.117 0 129 PHE AAA C 1 ? +ATOM 1012 O O . PHE A 1 129 ? 16.499 25.108 -8.889 1.000 42.103 0 129 PHE AAA O 1 ? +ATOM 1013 C CB . PHE A 1 129 ? 14.499 24.339 -11.356 1.000 45.616 0 129 PHE AAA CB 1 ? +ATOM 1014 C CG . PHE A 1 129 ? 14.991 25.725 -11.675 1.000 45.856 0 129 PHE AAA CG 1 ? +ATOM 1015 C CD1 . PHE A 1 129 ? 16.284 25.927 -12.135 1.000 46.751 0 129 PHE AAA CD1 1 ? +ATOM 1016 C CD2 . PHE A 1 129 ? 14.166 26.829 -11.514 1.000 46.587 0 129 PHE AAA CD2 1 ? +ATOM 1017 C CE1 . PHE A 1 129 ? 16.747 27.205 -12.419 1.000 47.982 0 129 PHE AAA CE1 1 ? +ATOM 1018 C CE2 . PHE A 1 129 ? 14.625 28.106 -11.804 1.000 47.524 0 129 PHE AAA CE2 1 ? +ATOM 1019 C CZ . PHE A 1 129 ? 15.916 28.293 -12.254 1.000 48.655 0 129 PHE AAA CZ 1 ? +ATOM 1020 N N . LEU A 1 130 ? 14.575 24.215 -8.136 1.000 41.670 0 130 LEU AAA N 1 ? +ATOM 1021 C CA . LEU A 1 130 ? 14.567 24.972 -6.892 1.000 40.110 0 130 LEU AAA CA 1 ? +ATOM 1022 C C . LEU A 1 130 ? 15.621 24.417 -5.932 1.000 39.131 0 130 LEU AAA C 1 ? +ATOM 1023 O O . LEU A 1 130 ? 16.320 25.178 -5.268 1.000 35.638 0 130 LEU AAA O 1 ? +ATOM 1024 C CB . LEU A 1 130 ? 13.174 24.899 -6.257 1.000 39.303 0 130 LEU AAA CB 1 ? +ATOM 1025 C CG . LEU A 1 130 ? 12.049 25.632 -6.986 1.000 40.018 0 130 LEU AAA CG 1 ? +ATOM 1026 C CD1 . LEU A 1 130 ? 10.716 25.375 -6.294 1.000 40.291 0 130 LEU AAA CD1 1 ? +ATOM 1027 C CD2 . LEU A 1 130 ? 12.317 27.129 -7.068 1.000 39.892 0 130 LEU AAA CD2 1 ? +ATOM 1028 N N . ILE A 1 131 ? 15.725 23.083 -5.871 1.000 40.396 0 131 ILE AAA N 1 ? +ATOM 1029 C CA . ILE A 1 131 ? 16.643 22.425 -4.959 1.000 40.326 0 131 ILE AAA CA 1 ? +ATOM 1030 C C . ILE A 1 131 ? 18.067 22.610 -5.476 1.000 40.726 0 131 ILE AAA C 1 ? +ATOM 1031 O O . ILE A 1 131 ? 19.002 22.726 -4.682 1.000 40.660 0 131 ILE AAA O 1 ? +ATOM 1032 C CB . ILE A 1 131 ? 16.280 20.938 -4.775 1.000 42.359 0 131 ILE AAA CB 1 ? +ATOM 1033 C CG1 . ILE A 1 131 ? 14.846 20.757 -4.270 1.000 42.190 0 131 ILE AAA CG1 1 ? +ATOM 1034 C CG2 . ILE A 1 131 ? 17.284 20.248 -3.856 1.000 43.504 0 131 ILE AAA CG2 1 ? +ATOM 1035 C CD1 . ILE A 1 131 ? 14.569 21.408 -2.932 1.000 41.657 0 131 ILE AAA CD1 1 ? +ATOM 1036 N N . TYR A 1 132 ? 18.213 22.652 -6.807 1.000 40.119 0 132 TYR AAA N 1 ? +ATOM 1037 C CA . TYR A 1 132 ? 19.499 22.915 -7.428 1.000 40.067 0 132 TYR AAA CA 1 ? +ATOM 1038 C C . TYR A 1 132 ? 20.024 24.280 -6.975 1.000 39.581 0 132 TYR AAA C 1 ? +ATOM 1039 O O . TYR A 1 132 ? 21.211 24.422 -6.670 1.000 38.479 0 132 TYR AAA O 1 ? +ATOM 1040 C CB . TYR A 1 132 ? 19.404 22.832 -8.959 1.000 40.669 0 132 TYR AAA CB 1 ? +ATOM 1041 C CG . TYR A 1 132 ? 20.666 23.292 -9.641 1.000 40.097 0 132 TYR AAA CG 1 ? +ATOM 1042 C CD1 . TYR A 1 132 ? 21.787 22.481 -9.683 1.000 40.407 0 132 TYR AAA CD1 1 ? +ATOM 1043 C CD2 . TYR A 1 132 ? 20.777 24.582 -10.135 1.000 40.459 0 132 TYR AAA CD2 1 ? +ATOM 1044 C CE1 . TYR A 1 132 ? 22.970 22.913 -10.260 1.000 41.427 0 132 TYR AAA CE1 1 ? +ATOM 1045 C CE2 . TYR A 1 132 ? 21.954 25.036 -10.708 1.000 41.809 0 132 TYR AAA CE2 1 ? +ATOM 1046 C CZ . TYR A 1 132 ? 23.054 24.197 -10.772 1.000 42.597 0 132 TYR AAA CZ 1 ? +ATOM 1047 O OH . TYR A 1 132 ? 24.219 24.643 -11.342 1.000 45.439 0 132 TYR AAA OH 1 ? +ATOM 1048 N N . GLN A 1 133 ? 19.134 25.281 -6.950 1.000 38.768 0 133 GLN AAA N 1 ? +ATOM 1049 C CA . GLN A 1 133 ? 19.510 26.639 -6.581 1.000 38.999 0 133 GLN AAA CA 1 ? +ATOM 1050 C C . GLN A 1 133 ? 19.834 26.749 -5.088 1.000 37.196 0 133 GLN AAA C 1 ? +ATOM 1051 O O . GLN A 1 133 ? 20.671 27.565 -4.714 1.000 35.862 0 133 GLN AAA O 1 ? +ATOM 1052 C CB . GLN A 1 133 ? 18.403 27.633 -6.942 1.000 39.260 0 133 GLN AAA CB 1 ? +ATOM 1053 C CG . GLN A 1 133 ? 18.390 28.037 -8.409 1.000 41.049 0 133 GLN AAA CG 1 ? +ATOM 1054 C CD . GLN A 1 133 ? 17.214 28.922 -8.748 1.000 41.570 0 133 GLN AAA CD 1 ? +ATOM 1055 O OE1 . GLN A 1 133 ? 17.355 30.119 -8.987 1.000 42.544 0 133 GLN AAA OE1 1 ? +ATOM 1056 N NE2 . GLN A 1 133 ? 16.030 28.336 -8.756 1.000 41.866 0 133 GLN AAA NE2 1 ? +ATOM 1057 N N . ILE A 1 134 ? 19.153 25.973 -4.233 1.000 36.404 0 134 ILE AAA N 1 ? +ATOM 1058 C CA . ILE A 1 134 ? 19.432 26.021 -2.805 1.000 36.802 0 134 ILE AAA CA 1 ? +ATOM 1059 C C . ILE A 1 134 ? 20.846 25.493 -2.569 1.000 37.308 0 134 ILE AAA C 1 ? +ATOM 1060 O O . ILE A 1 134 ? 21.628 26.139 -1.867 1.000 36.093 0 134 ILE AAA O 1 ? +ATOM 1061 C CB . ILE A 1 134 ? 18.386 25.257 -1.964 1.000 36.462 0 134 ILE AAA CB 1 ? +ATOM 1062 C CG1 . ILE A 1 134 ? 16.985 25.854 -2.114 1.000 36.709 0 134 ILE AAA CG1 1 ? +ATOM 1063 C CG2 . ILE A 1 134 ? 18.810 25.222 -0.504 1.000 35.261 0 134 ILE AAA CG2 1 ? +ATOM 1064 C CD1 . ILE A 1 134 ? 15.882 24.962 -1.606 1.000 37.142 0 134 ILE AAA CD1 1 ? +ATOM 1065 N N . LEU A 1 135 ? 21.158 24.338 -3.191 1.000 36.687 0 135 LEU AAA N 1 ? +ATOM 1066 C CA . LEU A 1 135 ? 22.459 23.692 -3.066 1.000 34.951 0 135 LEU AAA CA 1 ? +ATOM 1067 C C . LEU A 1 135 ? 23.558 24.588 -3.633 1.000 35.089 0 135 LEU AAA C 1 ? +ATOM 1068 O O . LEU A 1 135 ? 24.646 24.687 -3.069 1.000 36.405 0 135 LEU AAA O 1 ? +ATOM 1069 C CB . LEU A 1 135 ? 22.433 22.342 -3.792 1.000 34.384 0 135 LEU AAA CB 1 ? +ATOM 1070 C CG . LEU A 1 135 ? 21.599 21.234 -3.148 1.000 33.587 0 135 LEU AAA CG 1 ? +ATOM 1071 C CD1 . LEU A 1 135 ? 21.574 20.008 -4.042 1.000 34.016 0 135 LEU AAA CD1 1 ? +ATOM 1072 C CD2 . LEU A 1 135 ? 22.129 20.865 -1.768 1.000 32.928 0 135 LEU AAA CD2 1 ? +ATOM 1073 N N . ARG A 1 136 ? 23.277 25.230 -4.764 1.000 35.731 0 136 ARG AAA N 1 ? +ATOM 1074 C CA . ARG A 1 136 ? 24.244 26.114 -5.389 1.000 35.762 0 136 ARG AAA CA 1 ? +ATOM 1075 C C . ARG A 1 136 ? 24.632 27.209 -4.403 1.000 34.981 0 136 ARG AAA C 1 ? +ATOM 1076 O O . ARG A 1 136 ? 25.806 27.536 -4.274 1.000 35.825 0 136 ARG AAA O 1 ? +ATOM 1077 C CB . ARG A 1 136 ? 23.652 26.689 -6.674 1.000 36.772 0 136 ARG AAA CB 1 ? +ATOM 1078 C CG . ARG A 1 136 ? 24.667 27.380 -7.564 1.000 37.857 0 136 ARG AAA CG 1 ? +ATOM 1079 C CD . ARG A 1 136 ? 24.038 27.747 -8.887 1.000 38.757 0 136 ARG AAA CD 1 ? +ATOM 1080 N NE . ARG A 1 136 ? 24.992 28.508 -9.670 1.000 40.778 0 136 ARG AAA NE 1 ? +ATOM 1081 C CZ . ARG A 1 136 ? 24.992 29.829 -9.792 1.000 42.022 0 136 ARG AAA CZ 1 ? +ATOM 1082 N NH1 . ARG A 1 136 ? 24.103 30.563 -9.150 1.000 43.602 0 136 ARG AAA NH1 1 ? +ATOM 1083 N NH2 . ARG A 1 136 ? 25.894 30.422 -10.554 1.000 43.529 0 136 ARG AAA NH2 1 ? +ATOM 1084 N N . GLY A 1 137 ? 23.630 27.742 -3.694 1.000 35.122 0 137 GLY AAA N 1 ? +ATOM 1085 C CA . GLY A 1 137 ? 23.830 28.779 -2.693 1.000 34.908 0 137 GLY AAA CA 1 ? +ATOM 1086 C C . GLY A 1 137 ? 24.535 28.263 -1.437 1.000 34.452 0 137 GLY AAA C 1 ? +ATOM 1087 O O . GLY A 1 137 ? 25.344 28.981 -0.847 1.000 32.676 0 137 GLY AAA O 1 ? +ATOM 1088 N N . LEU A 1 138 ? 24.209 27.026 -1.039 1.000 33.900 0 138 LEU AAA N 1 ? +ATOM 1089 C CA . LEU A 1 138 ? 24.851 26.379 0.093 1.000 34.231 0 138 LEU AAA CA 1 ? +ATOM 1090 C C . LEU A 1 138 ? 26.335 26.150 -0.182 1.000 34.699 0 138 LEU AAA C 1 ? +ATOM 1091 O O . LEU A 1 138 ? 27.163 26.348 0.702 1.000 35.755 0 138 LEU AAA O 1 ? +ATOM 1092 C CB . LEU A 1 138 ? 24.148 25.052 0.388 1.000 35.361 0 138 LEU AAA CB 1 ? +ATOM 1093 C CG . LEU A 1 138 ? 22.852 25.146 1.190 1.000 36.852 0 138 LEU AAA CG 1 ? +ATOM 1094 C CD1 . LEU A 1 138 ? 22.383 23.761 1.612 1.000 37.275 0 138 LEU AAA CD1 1 ? +ATOM 1095 C CD2 . LEU A 1 138 ? 23.020 26.037 2.415 1.000 37.071 0 138 LEU AAA CD2 1 ? +ATOM 1096 N N . LYS A 1 139 ? 26.679 25.707 -1.392 1.000 35.142 0 139 LYS AAA N 1 ? +ATOM 1097 C CA . LYS A 1 139 ? 28.073 25.455 -1.709 1.000 35.684 0 139 LYS AAA CA 1 ? +ATOM 1098 C C . LYS A 1 139 ? 28.871 26.734 -1.477 1.000 36.385 0 139 LYS AAA C 1 ? +ATOM 1099 O O . LYS A 1 139 ? 29.959 26.711 -0.901 1.000 36.786 0 139 LYS AAA O 1 ? +ATOM 1100 C CB . LYS A 1 139 ? 28.236 24.996 -3.155 1.000 36.333 0 139 LYS AAA CB 1 ? +ATOM 1101 C CG . LYS A 1 139 ? 29.682 24.816 -3.585 1.000 37.898 0 139 LYS AAA CG 1 ? +ATOM 1102 C CD . LYS A 1 139 ? 29.854 24.476 -5.036 1.000 39.170 0 139 LYS AAA CD 1 ? +ATOM 1103 C CE . LYS A 1 139 ? 31.306 24.529 -5.444 1.000 40.537 0 139 LYS AAA CE 1 ? +ATOM 1104 N NZ . LYS A 1 139 ? 31.450 24.413 -6.911 1.000 43.001 0 139 LYS AAA NZ 1 ? +ATOM 1105 N N . TYR A 1 140 ? 28.301 27.853 -1.927 1.000 35.280 0 140 TYR AAA N 1 ? +ATOM 1106 C CA . TYR A 1 140 ? 28.927 29.149 -1.755 1.000 36.495 0 140 TYR AAA CA 1 ? +ATOM 1107 C C . TYR A 1 140 ? 29.104 29.466 -0.267 1.000 35.288 0 140 TYR AAA C 1 ? +ATOM 1108 O O . TYR A 1 140 ? 30.207 29.773 0.178 1.000 34.615 0 140 TYR AAA O 1 ? +ATOM 1109 C CB . TYR A 1 140 ? 28.081 30.213 -2.454 1.000 37.137 0 140 TYR AAA CB 1 ? +ATOM 1110 C CG . TYR A 1 140 ? 28.661 31.599 -2.408 1.000 36.255 0 140 TYR AAA CG 1 ? +ATOM 1111 C CD1 . TYR A 1 140 ? 29.649 31.985 -3.295 1.000 37.484 0 140 TYR AAA CD1 1 ? +ATOM 1112 C CD2 . TYR A 1 140 ? 28.243 32.507 -1.456 1.000 36.289 0 140 TYR AAA CD2 1 ? +ATOM 1113 C CE1 . TYR A 1 140 ? 30.187 33.258 -3.263 1.000 38.323 0 140 TYR AAA CE1 1 ? +ATOM 1114 C CE2 . TYR A 1 140 ? 28.776 33.783 -1.403 1.000 37.805 0 140 TYR AAA CE2 1 ? +ATOM 1115 C CZ . TYR A 1 140 ? 29.752 34.156 -2.307 1.000 38.989 0 140 TYR AAA CZ 1 ? +ATOM 1116 O OH . TYR A 1 140 ? 30.275 35.417 -2.253 1.000 44.092 0 140 TYR AAA OH 1 ? +ATOM 1117 N N . ILE A 1 141 ? 28.003 29.390 0.488 1.000 34.098 0 141 ILE AAA N 1 ? +ATOM 1118 C CA . ILE A 1 141 ? 28.001 29.718 1.904 1.000 34.345 0 141 ILE AAA CA 1 ? +ATOM 1119 C C . ILE A 1 141 ? 29.035 28.845 2.619 1.000 35.324 0 141 ILE AAA C 1 ? +ATOM 1120 O O . ILE A 1 141 ? 29.889 29.356 3.340 1.000 33.908 0 141 ILE AAA O 1 ? +ATOM 1121 C CB . ILE A 1 141 ? 26.576 29.584 2.488 1.000 33.505 0 141 ILE AAA CB 1 ? +ATOM 1122 C CG1 . ILE A 1 141 ? 25.657 30.688 1.959 1.000 33.528 0 141 ILE AAA CG1 1 ? +ATOM 1123 C CG2 . ILE A 1 141 ? 26.600 29.587 4.010 1.000 34.363 0 141 ILE AAA CG2 1 ? +ATOM 1124 C CD1 . ILE A 1 141 ? 24.184 30.450 2.216 1.000 33.440 0 141 ILE AAA CD1 1 ? +ATOM 1125 N N . HIS A 1 142 ? 28.968 27.531 2.374 1.000 36.200 0 142 HIS AAA N 1 ? +ATOM 1126 C CA . HIS A 1 142 ? 29.853 26.565 3.005 1.000 36.462 0 142 HIS AAA CA 1 ? +ATOM 1127 C C . HIS A 1 142 ? 31.317 26.800 2.628 1.000 38.043 0 142 HIS AAA C 1 ? +ATOM 1128 O O . HIS A 1 142 ? 32.198 26.518 3.436 1.000 39.203 0 142 HIS AAA O 1 ? +ATOM 1129 C CB . HIS A 1 142 ? 29.407 25.137 2.676 1.000 36.033 0 142 HIS AAA CB 1 ? +ATOM 1130 C CG . HIS A 1 142 ? 28.132 24.740 3.342 1.000 35.349 0 142 HIS AAA CG 1 ? +ATOM 1131 N ND1 . HIS A 1 142 ? 27.591 23.475 3.235 1.000 36.039 0 142 HIS AAA ND1 1 ? +ATOM 1132 C CD2 . HIS A 1 142 ? 27.296 25.439 4.122 1.000 34.423 0 142 HIS AAA CD2 1 ? +ATOM 1133 C CE1 . HIS A 1 142 ? 26.468 23.423 3.938 1.000 36.047 0 142 HIS AAA CE1 1 ? +ATOM 1134 N NE2 . HIS A 1 142 ? 26.273 24.606 4.490 1.000 34.892 0 142 HIS AAA NE2 1 ? +ATOM 1135 N N . SER A 1 143 ? 31.579 27.323 1.422 1.000 39.068 0 143 SER AAA N 1 ? +ATOM 1136 C CA . SER A 1 143 ? 32.945 27.587 0.980 1.000 40.455 0 143 SER AAA CA 1 ? +ATOM 1137 C C . SER A 1 143 ? 33.573 28.765 1.733 1.000 41.323 0 143 SER AAA C 1 ? +ATOM 1138 O O . SER A 1 143 ? 34.764 29.017 1.581 1.000 44.302 0 143 SER AAA O 1 ? +ATOM 1139 C CB . SER A 1 143 ? 33.020 27.809 -0.523 1.000 40.553 0 143 SER AAA CB 1 ? +ATOM 1140 O OG . SER A 1 143 ? 32.600 29.122 -0.885 1.000 39.821 0 143 SER AAA OG 1 ? +ATOM 1141 N N . ALA A 1 144 ? 32.784 29.494 2.531 1.000 40.869 0 144 ALA AAA N 1 ? +ATOM 1142 C CA . ALA A 1 144 ? 33.304 30.592 3.330 1.000 41.627 0 144 ALA AAA CA 1 ? +ATOM 1143 C C . ALA A 1 144 ? 33.435 30.190 4.800 1.000 44.101 0 144 ALA AAA C 1 ? +ATOM 1144 O O . ALA A 1 144 ? 33.725 31.047 5.632 1.000 44.777 0 144 ALA AAA O 1 ? +ATOM 1145 C CB . ALA A 1 144 ? 32.402 31.792 3.173 1.000 40.354 0 144 ALA AAA CB 1 ? +ATOM 1146 N N . ASP A 1 145 ? 33.245 28.893 5.096 1.000 45.961 0 145 ASP AAA N 1 ? +ATOM 1147 C CA . ASP A 1 145 ? 33.242 28.337 6.445 1.000 49.125 0 145 ASP AAA CA 1 ? +ATOM 1148 C C . ASP A 1 145 ? 32.085 28.921 7.244 1.000 46.551 0 145 ASP AAA C 1 ? +ATOM 1149 O O . ASP A 1 145 ? 32.277 29.375 8.367 1.000 45.632 0 145 ASP AAA O 1 ? +ATOM 1150 C CB . ASP A 1 145 ? 34.557 28.542 7.203 1.000 55.033 0 145 ASP AAA CB 1 ? +ATOM 1151 C CG . ASP A 1 145 ? 35.746 27.841 6.572 1.000 64.871 0 145 ASP AAA CG 1 ? +ATOM 1152 O OD1 . ASP A 1 145 ? 36.215 28.324 5.515 1.000 71.368 0 145 ASP AAA OD1 1 ? +ATOM 1153 O OD2 . ASP A 1 145 ? 36.189 26.810 7.135 1.000 70.592 0 145 ASP AAA OD2 1 ? +ATOM 1154 N N . ILE A 1 146 ? 30.890 28.866 6.651 1.000 45.008 0 146 ILE AAA N 1 ? +ATOM 1155 C CA . ILE A 1 146 ? 29.672 29.331 7.284 1.000 45.103 0 146 ILE AAA CA 1 ? +ATOM 1156 C C . ILE A 1 146 ? 28.652 28.202 7.265 1.000 46.196 0 146 ILE AAA C 1 ? +ATOM 1157 O O . ILE A 1 146 ? 28.462 27.556 6.245 1.000 49.696 0 146 ILE AAA O 1 ? +ATOM 1158 C CB . ILE A 1 146 ? 29.141 30.575 6.553 1.000 46.404 0 146 ILE AAA CB 1 ? +ATOM 1159 C CG1 . ILE A 1 146 ? 30.184 31.692 6.545 1.000 49.075 0 146 ILE AAA CG1 1 ? +ATOM 1160 C CG2 . ILE A 1 146 ? 27.819 31.040 7.151 1.000 46.440 0 146 ILE AAA CG2 1 ? +ATOM 1161 C CD1 . ILE A 1 146 ? 29.885 32.791 5.557 1.000 51.642 0 146 ILE AAA CD1 1 ? +ATOM 1162 N N . ILE A 1 147 ? 27.999 27.976 8.405 1.000 47.841 0 147 ILE AAA N 1 ? +ATOM 1163 C CA . ILE A 1 147 ? 26.841 27.101 8.477 1.000 48.386 0 147 ILE AAA CA 1 ? +ATOM 1164 C C . ILE A 1 147 ? 25.626 28.000 8.674 1.000 48.384 0 147 ILE AAA C 1 ? +ATOM 1165 O O . ILE A 1 147 ? 25.703 28.980 9.410 1.000 51.457 0 147 ILE AAA O 1 ? +ATOM 1166 C CB . ILE A 1 147 ? 27.004 26.065 9.611 1.000 50.364 0 147 ILE AAA CB 1 ? +ATOM 1167 C CG1 . ILE A 1 147 ? 28.318 25.290 9.474 1.000 52.780 0 147 ILE AAA CG1 1 ? +ATOM 1168 C CG2 . ILE A 1 147 ? 25.808 25.128 9.678 1.000 49.065 0 147 ILE AAA CG2 1 ? +ATOM 1169 C CD1 . ILE A 1 147 ? 28.590 24.309 10.595 1.000 55.289 0 147 ILE AAA CD1 1 ? +ATOM 1170 N N . HIS A 1 148 ? 24.524 27.688 7.987 1.000 47.788 0 148 HIS AAA N 1 ? +ATOM 1171 C CA . HIS A 1 148 ? 23.308 28.476 8.097 1.000 48.752 0 148 HIS AAA CA 1 ? +ATOM 1172 C C . HIS A 1 148 ? 22.603 28.111 9.402 1.000 51.145 0 148 HIS AAA C 1 ? +ATOM 1173 O O . HIS A 1 148 ? 22.167 29.000 10.127 1.000 51.422 0 148 HIS AAA O 1 ? +ATOM 1174 C CB . HIS A 1 148 ? 22.447 28.299 6.841 1.000 48.359 0 148 HIS AAA CB 1 ? +ATOM 1175 C CG . HIS A 1 148 ? 21.274 29.217 6.753 1.000 48.667 0 148 HIS AAA CG 1 ? +ATOM 1176 N ND1 . HIS A 1 148 ? 20.174 29.125 7.579 1.000 49.195 0 148 HIS AAA ND1 1 ? +ATOM 1177 C CD2 . HIS A 1 148 ? 21.024 30.234 5.917 1.000 50.036 0 148 HIS AAA CD2 1 ? +ATOM 1178 C CE1 . HIS A 1 148 ? 19.300 30.064 7.250 1.000 47.878 0 148 HIS AAA CE1 1 ? +ATOM 1179 N NE2 . HIS A 1 148 ? 19.796 30.754 6.245 1.000 48.208 0 148 HIS AAA NE2 1 ? +ATOM 1180 N N . ARG A 1 149 ? 22.477 26.798 9.657 1.000 53.229 0 149 ARG AAA N 1 ? +ATOM 1181 C CA . ARG A 1 149 ? 22.004 26.221 10.914 1.000 56.909 0 149 ARG AAA CA 1 ? +ATOM 1182 C C . ARG A 1 149 ? 20.475 26.215 11.001 1.000 56.303 0 149 ARG AAA C 1 ? +ATOM 1183 O O . ARG A 1 149 ? 19.910 25.333 11.640 1.000 54.262 0 149 ARG AAA O 1 ? +ATOM 1184 C CB . ARG A 1 149 ? 22.616 26.908 12.143 1.000 60.093 0 149 ARG AAA CB 1 ? +ATOM 1185 C CG . ARG A 1 149 ? 24.130 26.780 12.244 1.000 63.319 0 149 ARG AAA CG 1 ? +ATOM 1186 C CD . ARG A 1 149 ? 24.718 27.438 13.481 1.000 67.195 0 149 ARG AAA CD 1 ? +ATOM 1187 N NE . ARG A 1 149 ? 26.175 27.552 13.412 1.000 71.948 0 149 ARG AAA NE 1 ? +ATOM 1188 C CZ . ARG A 1 149 ? 27.052 26.568 13.618 1.000 73.630 0 149 ARG AAA CZ 1 ? +ATOM 1189 N NH1 . ARG A 1 149 ? 26.665 25.401 14.106 1.000 76.137 0 149 ARG AAA NH1 1 ? +ATOM 1190 N NH2 . ARG A 1 149 ? 28.335 26.775 13.367 1.000 74.645 0 149 ARG AAA NH2 1 ? +ATOM 1191 N N . ASP A 1 150 ? 19.801 27.182 10.369 1.000 57.777 0 150 ASP AAA N 1 ? +ATOM 1192 C CA . ASP A 1 150 ? 18.355 27.290 10.488 1.000 64.267 0 150 ASP AAA CA 1 ? +ATOM 1193 C C . ASP A 1 150 ? 17.741 27.525 9.106 1.000 64.789 0 150 ASP AAA C 1 ? +ATOM 1194 O O . ASP A 1 150 ? 17.083 28.538 8.865 1.000 64.146 0 150 ASP AAA O 1 ? +ATOM 1195 C CB . ASP A 1 150 ? 17.982 28.378 11.501 1.000 67.452 0 150 ASP AAA CB 1 ? +ATOM 1196 C CG . ASP A 1 150 ? 16.483 28.567 11.684 1.000 71.547 0 150 ASP AAA CG 1 ? +ATOM 1197 O OD1 . ASP A 1 150 ? 15.796 27.565 11.980 1.000 75.055 0 150 ASP AAA OD1 1 ? +ATOM 1198 O OD2 . ASP A 1 150 ? 16.013 29.713 11.522 1.000 72.323 0 150 ASP AAA OD2 1 ? +ATOM 1199 N N . LEU A 1 151 ? 17.937 26.559 8.204 1.000 62.654 0 151 LEU AAA N 1 ? +ATOM 1200 C CA . LEU A 1 151 ? 17.402 26.658 6.855 1.000 59.735 0 151 LEU AAA CA 1 ? +ATOM 1201 C C . LEU A 1 151 ? 16.000 26.052 6.841 1.000 57.649 0 151 LEU AAA C 1 ? +ATOM 1202 O O . LEU A 1 151 ? 15.817 24.907 7.244 1.000 58.120 0 151 LEU AAA O 1 ? +ATOM 1203 C CB . LEU A 1 151 ? 18.350 25.936 5.889 1.000 58.957 0 151 LEU AAA CB 1 ? +ATOM 1204 C CG . LEU A 1 151 ? 18.357 26.461 4.456 1.000 58.652 0 151 LEU AAA CG 1 ? +ATOM 1205 C CD1 . LEU A 1 151 ? 19.070 27.801 4.374 1.000 57.883 0 151 LEU AAA CD1 1 ? +ATOM 1206 C CD2 . LEU A 1 151 ? 19.007 25.462 3.512 1.000 60.167 0 151 LEU AAA CD2 1 ? +ATOM 1207 N N . LYS A 1 152 ? 15.011 26.840 6.405 1.000 55.914 0 152 LYS AAA N 1 ? +ATOM 1208 C CA . LYS A 1 152 ? 13.626 26.396 6.408 1.000 55.888 0 152 LYS AAA CA 1 ? +ATOM 1209 C C . LYS A 1 152 ? 12.855 27.163 5.336 1.000 54.043 0 152 LYS AAA C 1 ? +ATOM 1210 O O . LYS A 1 152 ? 13.322 28.194 4.860 1.000 51.376 0 152 LYS AAA O 1 ? +ATOM 1211 C CB . LYS A 1 152 ? 13.037 26.526 7.818 1.000 57.711 0 152 LYS AAA CB 1 ? +ATOM 1212 C CG . LYS A 1 152 ? 13.029 27.918 8.440 1.000 58.992 0 152 LYS AAA CG 1 ? +ATOM 1213 C CD . LYS A 1 152 ? 12.891 27.862 9.959 1.000 60.394 0 152 LYS AAA CD 1 ? +ATOM 1214 C CE . LYS A 1 152 ? 12.366 29.137 10.588 1.000 59.549 0 152 LYS AAA CE 1 ? +ATOM 1215 N NZ . LYS A 1 152 ? 13.332 30.250 10.474 1.000 59.640 0 152 LYS AAA NZ 1 ? +ATOM 1216 N N . PRO A 1 153 ? 11.668 26.674 4.901 1.000 54.401 0 153 PRO AAA N 1 ? +ATOM 1217 C CA . PRO A 1 153 ? 10.960 27.258 3.759 1.000 53.967 0 153 PRO AAA CA 1 ? +ATOM 1218 C C . PRO A 1 153 ? 10.742 28.767 3.846 1.000 54.608 0 153 PRO AAA C 1 ? +ATOM 1219 O O . PRO A 1 153 ? 10.754 29.446 2.820 1.000 57.332 0 153 PRO AAA O 1 ? +ATOM 1220 C CB . PRO A 1 153 ? 9.608 26.528 3.758 1.000 54.552 0 153 PRO AAA CB 1 ? +ATOM 1221 C CG . PRO A 1 153 ? 9.909 25.197 4.409 1.000 54.514 0 153 PRO AAA CG 1 ? +ATOM 1222 C CD . PRO A 1 153 ? 10.947 25.519 5.466 1.000 54.690 0 153 PRO AAA CD 1 ? +ATOM 1223 N N . SER A 1 154 ? 10.556 29.279 5.071 1.000 52.312 0 154 SER AAA N 1 ? +ATOM 1224 C CA . SER A 1 154 ? 10.382 30.705 5.296 1.000 52.592 0 154 SER AAA CA 1 ? +ATOM 1225 C C . SER A 1 154 ? 11.672 31.483 5.008 1.000 49.765 0 154 SER AAA C 1 ? +ATOM 1226 O O . SER A 1 154 ? 11.621 32.698 4.841 1.000 49.569 0 154 SER AAA O 1 ? +ATOM 1227 C CB . SER A 1 154 ? 9.874 30.970 6.699 1.000 55.242 0 154 SER AAA CB 1 ? +ATOM 1228 O OG . SER A 1 154 ? 10.867 30.688 7.677 1.000 56.904 0 154 SER AAA OG 1 ? +ATOM 1229 N N . ASN A 1 155 ? 12.818 30.786 4.946 1.000 48.282 0 155 ASN AAA N 1 ? +ATOM 1230 C CA . ASN A 1 155 ? 14.118 31.402 4.709 1.000 48.079 0 155 ASN AAA CA 1 ? +ATOM 1231 C C . ASN A 1 155 ? 14.569 31.212 3.264 1.000 42.995 0 155 ASN AAA C 1 ? +ATOM 1232 O O . ASN A 1 155 ? 15.712 31.498 2.928 1.000 42.285 0 155 ASN AAA O 1 ? +ATOM 1233 C CB . ASN A 1 155 ? 15.186 30.824 5.638 1.000 49.678 0 155 ASN AAA CB 1 ? +ATOM 1234 C CG . ASN A 1 155 ? 15.000 31.279 7.066 1.000 51.488 0 155 ASN AAA CG 1 ? +ATOM 1235 O OD1 . ASN A 1 155 ? 14.359 32.299 7.308 1.000 55.127 0 155 ASN AAA OD1 1 ? +ATOM 1236 N ND2 . ASN A 1 155 ? 15.577 30.549 8.007 1.000 52.265 0 155 ASN AAA ND2 1 ? +ATOM 1237 N N . LEU A 1 156 ? 13.673 30.712 2.420 1.000 41.180 0 156 LEU AAA N 1 ? +ATOM 1238 C CA . LEU A 1 156 ? 13.936 30.610 0.998 1.000 41.891 0 156 LEU AAA CA 1 ? +ATOM 1239 C C . LEU A 1 156 ? 12.869 31.431 0.281 1.000 40.910 0 156 LEU AAA C 1 ? +ATOM 1240 O O . LEU A 1 156 ? 11.773 31.592 0.805 1.000 43.526 0 156 LEU AAA O 1 ? +ATOM 1241 C CB . LEU A 1 156 ? 13.914 29.126 0.618 1.000 42.135 0 156 LEU AAA CB 1 ? +ATOM 1242 C CG . LEU A 1 156 ? 14.922 28.257 1.372 1.000 41.574 0 156 LEU AAA CG 1 ? +ATOM 1243 C CD1 . LEU A 1 156 ? 14.691 26.783 1.107 1.000 42.681 0 156 LEU AAA CD1 1 ? +ATOM 1244 C CD2 . LEU A 1 156 ? 16.345 28.629 0.997 1.000 42.019 0 156 LEU AAA CD2 1 ? +ATOM 1245 N N . ALA A 1 157 ? 13.208 32.002 -0.874 1.000 39.140 0 157 ALA AAA N 1 ? +ATOM 1246 C CA . ALA A 1 157 ? 12.289 32.892 -1.556 1.000 40.489 0 157 ALA AAA CA 1 ? +ATOM 1247 C C . ALA A 1 157 ? 12.632 32.968 -3.035 1.000 42.811 0 157 ALA AAA C 1 ? +ATOM 1248 O O . ALA A 1 157 ? 13.748 32.654 -3.426 1.000 42.958 0 157 ALA AAA O 1 ? +ATOM 1249 C CB . ALA A 1 157 ? 12.327 34.252 -0.917 1.000 41.040 0 157 ALA AAA CB 1 ? +ATOM 1250 N N . VAL A 1 158 ? 11.666 33.444 -3.827 1.000 47.574 0 158 VAL AAA N 1 ? +ATOM 1251 C CA . VAL A 1 158 ? 11.689 33.304 -5.272 1.000 51.386 0 158 VAL AAA CA 1 ? +ATOM 1252 C C . VAL A 1 158 ? 11.236 34.612 -5.920 1.000 54.469 0 158 VAL AAA C 1 ? +ATOM 1253 O O . VAL A 1 158 ? 10.343 35.274 -5.406 1.000 54.979 0 158 VAL AAA O 1 ? +ATOM 1254 C CB . VAL A 1 158 ? 10.800 32.108 -5.668 1.000 52.867 0 158 VAL AAA CB 1 ? +ATOM 1255 C CG1 . VAL A 1 158 ? 10.177 32.270 -7.041 1.000 55.762 0 158 VAL AAA CG1 1 ? +ATOM 1256 C CG2 . VAL A 1 158 ? 11.555 30.792 -5.563 1.000 51.525 0 158 VAL AAA CG2 1 ? +ATOM 1257 N N . ASN A 1 159 ? 11.860 34.974 -7.051 1.000 62.192 0 159 ASN AAA N 1 ? +ATOM 1258 C CA . ASN A 1 159 ? 11.433 36.102 -7.872 1.000 68.319 0 159 ASN AAA CA 1 ? +ATOM 1259 C C . ASN A 1 159 ? 10.214 35.693 -8.700 1.000 73.667 0 159 ASN AAA C 1 ? +ATOM 1260 O O . ASN A 1 159 ? 9.518 34.743 -8.356 1.000 73.634 0 159 ASN AAA O 1 ? +ATOM 1261 C CB . ASN A 1 159 ? 12.538 36.596 -8.819 1.000 70.550 0 159 ASN AAA CB 1 ? +ATOM 1262 C CG . ASN A 1 159 ? 13.768 37.143 -8.127 1.000 73.472 0 159 ASN AAA CG 1 ? +ATOM 1263 O OD1 . ASN A 1 159 ? 13.681 37.739 -7.056 1.000 76.178 0 159 ASN AAA OD1 1 ? +ATOM 1264 N ND2 . ASN A 1 159 ? 14.922 36.961 -8.748 1.000 75.340 0 159 ASN AAA ND2 1 ? +ATOM 1265 N N . GLU A 1 160 ? 9.958 36.426 -9.792 1.000 81.883 0 160 GLU AAA N 1 ? +ATOM 1266 C CA . GLU A 1 160 ? 8.998 36.023 -10.813 1.000 88.290 0 160 GLU AAA CA 1 ? +ATOM 1267 C C . GLU A 1 160 ? 9.652 34.998 -11.742 1.000 87.998 0 160 GLU AAA C 1 ? +ATOM 1268 O O . GLU A 1 160 ? 8.971 34.182 -12.363 1.000 84.860 0 160 GLU AAA O 1 ? +ATOM 1269 C CB . GLU A 1 160 ? 8.519 37.213 -11.654 1.000 95.279 0 160 GLU AAA CB 1 ? +ATOM 1270 C CG . GLU A 1 160 ? 8.517 38.558 -10.940 1.000 99.939 0 160 GLU AAA CG 1 ? +ATOM 1271 C CD . GLU A 1 160 ? 9.836 39.314 -10.997 1.000 103.382 0 160 GLU AAA CD 1 ? +ATOM 1272 O OE1 . GLU A 1 160 ? 10.264 39.675 -12.116 1.000 101.761 0 160 GLU AAA OE1 1 ? +ATOM 1273 O OE2 . GLU A 1 160 ? 10.439 39.533 -9.923 1.000 105.756 0 160 GLU AAA OE2 1 ? +ATOM 1274 N N . ASP A 1 161 ? 10.987 35.053 -11.818 1.000 87.427 0 161 ASP AAA N 1 ? +ATOM 1275 C CA . ASP A 1 161 ? 11.781 34.238 -12.722 1.000 86.981 0 161 ASP AAA CA 1 ? +ATOM 1276 C C . ASP A 1 161 ? 12.062 32.869 -12.098 1.000 78.716 0 161 ASP AAA C 1 ? +ATOM 1277 O O . ASP A 1 161 ? 12.842 32.091 -12.645 1.000 73.166 0 161 ASP AAA O 1 ? +ATOM 1278 C CB . ASP A 1 161 ? 13.082 34.984 -13.037 1.000 94.637 0 161 ASP AAA CB 1 ? +ATOM 1279 C CG . ASP A 1 161 ? 13.831 34.528 -14.280 1.000 105.057 0 161 ASP AAA CG 1 ? +ATOM 1280 O OD1 . ASP A 1 161 ? 13.252 33.763 -15.081 1.000 110.646 0 161 ASP AAA OD1 1 ? +ATOM 1281 O OD2 . ASP A 1 161 ? 14.996 34.951 -14.438 1.000 108.986 0 161 ASP AAA OD2 1 ? +ATOM 1282 N N . SER A 1 162 ? 11.434 32.590 -10.944 1.000 75.905 0 162 SER AAA N 1 ? +ATOM 1283 C CA . SER A 1 162 ? 11.744 31.439 -10.104 1.000 70.460 0 162 SER AAA CA 1 ? +ATOM 1284 C C . SER A 1 162 ? 13.221 31.425 -9.712 1.000 61.536 0 162 SER AAA C 1 ? +ATOM 1285 O O . SER A 1 162 ? 13.784 30.365 -9.444 1.000 58.511 0 162 SER AAA O 1 ? +ATOM 1286 C CB . SER A 1 162 ? 11.332 30.133 -10.744 1.000 74.446 0 162 SER AAA CB 1 ? +ATOM 1287 O OG . SER A 1 162 ? 9.919 30.042 -10.852 1.000 77.834 0 162 SER AAA OG 1 ? +ATOM 1288 N N . GLU A 1 163 ? 13.838 32.610 -9.669 1.000 57.814 0 163 GLU AAA N 1 ? +ATOM 1289 C CA . GLU A 1 163 ? 15.197 32.744 -9.174 1.000 56.206 0 163 GLU AAA CA 1 ? +ATOM 1290 C C . GLU A 1 163 ? 15.127 32.740 -7.649 1.000 49.826 0 163 GLU AAA C 1 ? +ATOM 1291 O O . GLU A 1 163 ? 14.379 33.513 -7.057 1.000 46.337 0 163 GLU AAA O 1 ? +ATOM 1292 C CB . GLU A 1 163 ? 15.856 34.005 -9.736 1.000 58.831 0 163 GLU AAA CB 1 ? +ATOM 1293 C CG . GLU A 1 163 ? 16.283 33.871 -11.184 1.000 62.947 0 163 GLU AAA CG 1 ? +ATOM 1294 C CD . GLU A 1 163 ? 16.852 35.140 -11.798 1.000 68.959 0 163 GLU AAA CD 1 ? +ATOM 1295 O OE1 . GLU A 1 163 ? 18.027 35.113 -12.234 1.000 69.823 0 163 GLU AAA OE1 1 ? +ATOM 1296 O OE2 . GLU A 1 163 ? 16.117 36.154 -11.847 1.000 74.336 0 163 GLU AAA OE2 1 ? +ATOM 1297 N N . LEU A 1 164 ? 15.886 31.838 -7.026 1.000 46.569 0 164 LEU AAA N 1 ? +ATOM 1298 C CA . LEU A 1 164 ? 15.739 31.585 -5.605 1.000 45.806 0 164 LEU AAA CA 1 ? +ATOM 1299 C C . LEU A 1 164 ? 16.931 32.167 -4.856 1.000 44.648 0 164 LEU AAA C 1 ? +ATOM 1300 O O . LEU A 1 164 ? 18.057 32.077 -5.337 1.000 47.369 0 164 LEU AAA O 1 ? +ATOM 1301 C CB . LEU A 1 164 ? 15.614 30.075 -5.390 1.000 44.781 0 164 LEU AAA CB 1 ? +ATOM 1302 C CG . LEU A 1 164 ? 15.436 29.630 -3.941 1.000 44.745 0 164 LEU AAA CG 1 ? +ATOM 1303 C CD1 . LEU A 1 164 ? 14.672 28.318 -3.868 1.000 45.702 0 164 LEU AAA CD1 1 ? +ATOM 1304 C CD2 . LEU A 1 164 ? 16.781 29.479 -3.242 1.000 44.591 0 164 LEU AAA CD2 1 ? +ATOM 1305 N N . LYS A 1 165 ? 16.667 32.764 -3.685 1.000 42.417 0 165 LYS AAA N 1 ? +ATOM 1306 C CA . LYS A 1 165 ? 17.726 33.198 -2.787 1.000 40.941 0 165 LYS AAA CA 1 ? +ATOM 1307 C C . LYS A 1 165 ? 17.525 32.580 -1.410 1.000 38.406 0 165 LYS AAA C 1 ? +ATOM 1308 O O . LYS A 1 165 ? 16.398 32.322 -0.994 1.000 36.848 0 165 LYS AAA O 1 ? +ATOM 1309 C CB . LYS A 1 165 ? 17.767 34.721 -2.641 1.000 42.876 0 165 LYS AAA CB 1 ? +ATOM 1310 C CG . LYS A 1 165 ? 17.787 35.504 -3.948 1.000 45.889 0 165 LYS AAA CG 1 ? +ATOM 1311 C CD . LYS A 1 165 ? 18.742 36.680 -3.940 1.000 49.199 0 165 LYS AAA CD 1 ? +ATOM 1312 C CE . LYS A 1 165 ? 18.251 37.894 -4.703 1.000 54.059 0 165 LYS AAA CE 1 ? +ATOM 1313 N NZ . LYS A 1 165 ? 17.715 37.550 -6.043 1.000 58.846 0 165 LYS AAA NZ 1 ? +ATOM 1314 N N . ILE A 1 166 ? 18.648 32.337 -0.727 1.000 37.748 0 166 ILE AAA N 1 ? +ATOM 1315 C CA . ILE A 1 166 ? 18.653 31.982 0.682 1.000 38.176 0 166 ILE AAA CA 1 ? +ATOM 1316 C C . ILE A 1 166 ? 18.582 33.271 1.502 1.000 40.656 0 166 ILE AAA C 1 ? +ATOM 1317 O O . ILE A 1 166 ? 19.315 34.221 1.230 1.000 39.604 0 166 ILE AAA O 1 ? +ATOM 1318 C CB . ILE A 1 166 ? 19.905 31.140 1.001 1.000 36.990 0 166 ILE AAA CB 1 ? +ATOM 1319 C CG1 . ILE A 1 166 ? 19.905 29.836 0.196 1.000 35.786 0 166 ILE AAA CG1 1 ? +ATOM 1320 C CG2 . ILE A 1 166 ? 20.036 30.890 2.502 1.000 36.687 0 166 ILE AAA CG2 1 ? +ATOM 1321 C CD1 . ILE A 1 166 ? 21.197 29.058 0.266 1.000 35.896 0 166 ILE AAA CD1 1 ? +ATOM 1322 N N . LEU A 1 167 ? 17.675 33.305 2.485 1.000 46.968 0 167 LEU AAA N 1 ? +ATOM 1323 C CA . LEU A 1 167 ? 17.513 34.453 3.369 1.000 52.242 0 167 LEU AAA CA 1 ? +ATOM 1324 C C . LEU A 1 167 ? 18.045 34.103 4.759 1.000 60.042 0 167 LEU AAA C 1 ? +ATOM 1325 O O . LEU A 1 167 ? 18.204 32.923 5.078 1.000 61.284 0 167 LEU AAA O 1 ? +ATOM 1326 C CB . LEU A 1 167 ? 16.027 34.820 3.475 1.000 53.251 0 167 LEU AAA CB 1 ? +ATOM 1327 C CG . LEU A 1 167 ? 15.186 34.766 2.198 1.000 52.964 0 167 LEU AAA CG 1 ? +ATOM 1328 C CD1 . LEU A 1 167 ? 13.747 35.149 2.497 1.000 53.031 0 167 LEU AAA CD1 1 ? +ATOM 1329 C CD2 . LEU A 1 167 ? 15.747 35.670 1.114 1.000 53.819 0 167 LEU AAA CD2 1 ? +ATOM 1330 N N . ASP A 1 168 ? 18.299 35.146 5.568 1.000 70.626 0 168 ASP AAA N 1 ? +ATOM 1331 C CA . ASP A 1 168 ? 18.459 35.048 7.015 1.000 76.989 0 168 ASP AAA CA 1 ? +ATOM 1332 C C . ASP A 1 168 ? 19.302 33.840 7.409 1.000 81.574 0 168 ASP AAA C 1 ? +ATOM 1333 O O . ASP A 1 168 ? 18.759 32.752 7.580 1.000 85.531 0 168 ASP AAA O 1 ? +ATOM 1334 C CB . ASP A 1 168 ? 17.121 34.879 7.746 1.000 83.200 0 168 ASP AAA CB 1 ? +ATOM 1335 C CG . ASP A 1 168 ? 16.236 36.112 7.800 1.000 89.093 0 168 ASP AAA CG 1 ? +ATOM 1336 O OD1 . ASP A 1 168 ? 16.241 36.790 8.852 1.000 90.733 0 168 ASP AAA OD1 1 ? +ATOM 1337 O OD2 . ASP A 1 168 ? 15.504 36.349 6.820 1.000 94.970 0 168 ASP AAA OD2 1 ? +ATOM 1338 N N . PHE A 1 169 ? 20.605 34.052 7.628 1.000 84.146 0 169 PHE AAA N 1 ? +ATOM 1339 C CA . PHE A 1 169 ? 21.482 32.991 8.104 1.000 86.542 0 169 PHE AAA CA 1 ? +ATOM 1340 C C . PHE A 1 169 ? 21.152 32.682 9.564 1.000 90.340 0 169 PHE AAA C 1 ? +ATOM 1341 O O . PHE A 1 169 ? 20.237 33.270 10.136 1.000 94.010 0 169 PHE AAA O 1 ? +ATOM 1342 C CB . PHE A 1 169 ? 22.955 33.375 7.921 1.000 83.984 0 169 PHE AAA CB 1 ? +ATOM 1343 C CG . PHE A 1 169 ? 23.324 33.744 6.507 1.000 79.292 0 169 PHE AAA CG 1 ? +ATOM 1344 C CD1 . PHE A 1 169 ? 23.142 35.035 6.038 1.000 79.576 0 169 PHE AAA CD1 1 ? +ATOM 1345 C CD2 . PHE A 1 169 ? 23.801 32.785 5.627 1.000 76.008 0 169 PHE AAA CD2 1 ? +ATOM 1346 C CE1 . PHE A 1 169 ? 23.459 35.365 4.729 1.000 81.596 0 169 PHE AAA CE1 1 ? +ATOM 1347 C CE2 . PHE A 1 169 ? 24.114 33.117 4.319 1.000 75.059 0 169 PHE AAA CE2 1 ? +ATOM 1348 C CZ . PHE A 1 169 ? 23.944 34.405 3.872 1.000 77.680 0 169 PHE AAA CZ 1 ? +ATOM 1349 N N . GLY A 1 170 ? 21.887 31.732 10.152 1.000 95.299 0 170 GLY AAA N 1 ? +ATOM 1350 C CA . GLY A 1 170 ? 21.824 31.496 11.585 1.000 98.115 0 170 GLY AAA CA 1 ? +ATOM 1351 C C . GLY A 1 170 ? 22.915 32.276 12.309 1.000 100.930 0 170 GLY AAA C 1 ? +ATOM 1352 O O . GLY A 1 170 ? 23.987 32.514 11.756 1.000 96.623 0 170 GLY AAA O 1 ? +ATOM 1353 N N . LEU A 1 171 ? 22.620 32.672 13.549 1.000 114.185 0 171 LEU AAA N 1 ? +ATOM 1354 C CA . LEU A 1 171 ? 23.572 33.405 14.366 1.000 125.818 0 171 LEU AAA CA 1 ? +ATOM 1355 C C . LEU A 1 171 ? 24.450 32.391 15.097 1.000 129.344 0 171 LEU AAA C 1 ? +ATOM 1356 O O . LEU A 1 171 ? 23.945 31.546 15.835 1.000 134.881 0 171 LEU AAA O 1 ? +ATOM 1357 C CB . LEU A 1 171 ? 22.817 34.317 15.341 1.000 127.358 0 171 LEU AAA CB 1 ? +ATOM 1358 C CG . LEU A 1 171 ? 21.831 35.315 14.722 1.000 132.048 0 171 LEU AAA CG 1 ? +ATOM 1359 C CD1 . LEU A 1 171 ? 22.329 35.855 13.386 1.000 128.762 0 171 LEU AAA CD1 1 ? +ATOM 1360 C CD2 . LEU A 1 171 ? 20.440 34.709 14.568 1.000 132.944 0 171 LEU AAA CD2 1 ? +ATOM 1361 N N . ALA A 1 172 ? 25.765 32.475 14.865 1.000 124.803 0 172 ALA AAA N 1 ? +ATOM 1362 C CA . ALA A 1 172 ? 26.699 31.459 15.323 1.000 122.218 0 172 ALA AAA CA 1 ? +ATOM 1363 C C . ALA A 1 172 ? 26.811 31.502 16.853 1.000 123.249 0 172 ALA AAA C 1 ? +ATOM 1364 O O . ALA A 1 172 ? 27.675 32.249 17.350 1.000 123.628 0 172 ALA AAA O 1 ? +ATOM 1365 C CB . ALA A 1 172 ? 28.036 31.649 14.644 1.000 120.389 0 172 ALA AAA CB 1 ? +ATOM 1366 N N . ARG A 1 173 ? 25.989 30.922 17.575 0.000 106.180 0 173 ARG AAA N 1 ? +ATOM 1367 C CA . ARG A 1 173 ? 26.024 30.917 19.029 0.000 100.850 0 173 ARG AAA CA 1 ? +ATOM 1368 C C . ARG A 1 173 ? 25.407 29.622 19.547 0.000 99.860 0 173 ARG AAA C 1 ? +ATOM 1369 O O . ARG A 1 173 ? 24.208 29.392 19.402 0.000 99.780 0 173 ARG AAA O 1 ? +ATOM 1370 C CB . ARG A 1 173 ? 25.301 32.148 19.585 0.000 96.900 0 173 ARG AAA CB 1 ? +ATOM 1371 C CG . ARG A 1 173 ? 23.953 32.429 18.938 0.000 93.420 0 173 ARG AAA CG 1 ? +ATOM 1372 C CD . ARG A 1 173 ? 23.460 33.822 19.276 0.000 89.920 0 173 ARG AAA CD 1 ? +ATOM 1373 N NE . ARG A 1 173 ? 24.562 34.772 19.264 0.000 86.220 0 173 ARG AAA NE 1 ? +ATOM 1374 C CZ . ARG A 1 173 ? 24.425 36.090 19.338 0.000 81.710 0 173 ARG AAA CZ 1 ? +ATOM 1375 N NH1 . ARG A 1 173 ? 23.222 36.634 19.316 0.000 80.830 0 173 ARG AAA NH1 1 ? +ATOM 1376 N NH2 . ARG A 1 173 ? 25.497 36.859 19.425 0.000 79.500 0 173 ARG AAA NH2 1 ? +ATOM 1377 N N . HIS A 1 174 ? 26.255 28.785 20.152 0.000 98.650 0 174 HIS AAA N 1 ? +ATOM 1378 C CA . HIS A 1 174 ? 25.830 27.515 20.714 0.000 97.740 0 174 HIS AAA CA 1 ? +ATOM 1379 C C . HIS A 1 174 ? 24.324 27.542 20.954 0.000 96.920 0 174 HIS AAA C 1 ? +ATOM 1380 O O . HIS A 1 174 ? 23.613 26.616 20.570 0.000 96.880 0 174 HIS AAA O 1 ? +ATOM 1381 C CB . HIS A 1 174 ? 26.609 27.217 22.001 0.000 97.620 0 174 HIS AAA CB 1 ? +ATOM 1382 C CG . HIS A 1 174 ? 26.221 25.936 22.660 0.000 97.550 0 174 HIS AAA CG 1 ? +ATOM 1383 N ND1 . HIS A 1 174 ? 25.704 25.881 23.937 0.000 97.480 0 174 HIS AAA ND1 1 ? +ATOM 1384 C CD2 . HIS A 1 174 ? 26.273 24.670 22.227 0.000 97.500 0 174 HIS AAA CD2 1 ? +ATOM 1385 C CE1 . HIS A 1 174 ? 25.456 24.618 24.253 0.000 97.450 0 174 HIS AAA CE1 1 ? +ATOM 1386 N NE2 . HIS A 1 174 ? 25.794 23.866 23.229 0.000 97.470 0 174 HIS AAA NE2 1 ? +ATOM 1387 N N . THR A 1 175 ? 23.851 28.617 21.594 0.000 96.050 0 175 THR AAA N 1 ? +ATOM 1388 C CA . THR A 1 175 ? 22.442 28.763 21.917 0.000 95.380 0 175 THR AAA CA 1 ? +ATOM 1389 C C . THR A 1 175 ? 21.679 27.540 21.417 0.000 94.680 0 175 THR AAA C 1 ? +ATOM 1390 O O . THR A 1 175 ? 20.919 27.626 20.455 0.000 94.600 0 175 THR AAA O 1 ? +ATOM 1391 C CB . THR A 1 175 ? 21.868 30.056 21.325 0.000 95.360 0 175 THR AAA CB 1 ? +ATOM 1392 O OG1 . THR A 1 175 ? 22.081 30.030 19.913 0.000 95.390 0 175 THR AAA OG1 1 ? +ATOM 1393 C CG2 . THR A 1 175 ? 22.493 31.302 21.913 0.000 95.360 0 175 THR AAA CG2 1 ? +ATOM 1394 N N . ASP A 1 176 ? 21.896 26.403 22.086 0.000 93.900 0 176 ASP AAA N 1 ? +ATOM 1395 C CA . ASP A 1 176 ? 21.213 25.166 21.747 0.000 93.280 0 176 ASP AAA CA 1 ? +ATOM 1396 C C . ASP A 1 176 ? 19.952 25.050 22.598 0.000 92.680 0 176 ASP AAA C 1 ? +ATOM 1397 O O . ASP A 1 176 ? 19.951 25.422 23.770 0.000 92.630 0 176 ASP AAA O 1 ? +ATOM 1398 C CB . ASP A 1 176 ? 22.135 23.958 21.929 0.000 93.230 0 176 ASP AAA CB 1 ? +ATOM 1399 C CG . ASP A 1 176 ? 23.349 23.980 21.016 0.000 93.240 0 176 ASP AAA CG 1 ? +ATOM 1400 O OD1 . ASP A 1 176 ? 23.156 23.968 19.784 0.000 93.160 0 176 ASP AAA OD1 1 ? +ATOM 1401 O OD2 . ASP A 1 176 ? 24.478 24.010 21.545 0.000 93.260 0 176 ASP AAA OD2 1 ? +ATOM 1402 N N . ASP A 1 177 ? 18.882 24.530 21.989 0.000 92.030 0 177 ASP AAA N 1 ? +ATOM 1403 C CA . ASP A 1 177 ? 17.587 24.449 22.642 0.000 91.510 0 177 ASP AAA CA 1 ? +ATOM 1404 C C . ASP A 1 177 ? 16.982 25.849 22.695 0.000 91.310 0 177 ASP AAA C 1 ? +ATOM 1405 O O . ASP A 1 177 ? 16.144 26.198 21.867 0.000 91.280 0 177 ASP AAA O 1 ? +ATOM 1406 C CB . ASP A 1 177 ? 17.706 23.837 24.039 0.000 91.250 0 177 ASP AAA CB 1 ? +ATOM 1407 C CG . ASP A 1 177 ? 18.338 22.456 24.050 0.000 91.170 0 177 ASP AAA CG 1 ? +ATOM 1408 O OD1 . ASP A 1 177 ? 19.497 22.339 23.603 0.000 91.080 0 177 ASP AAA OD1 1 ? +ATOM 1409 O OD2 . ASP A 1 177 ? 17.667 21.509 24.505 0.000 91.110 0 177 ASP AAA OD2 1 ? +ATOM 1410 N N . GLU A 1 178 ? 17.418 26.643 23.679 0.000 91.080 0 178 GLU AAA N 1 ? +ATOM 1411 C CA . GLU A 1 178 ? 17.046 28.046 23.743 0.000 90.920 0 178 GLU AAA CA 1 ? +ATOM 1412 C C . GLU A 1 178 ? 17.326 28.680 22.384 0.000 90.840 0 178 GLU AAA C 1 ? +ATOM 1413 O O . GLU A 1 178 ? 18.387 28.469 21.800 0.000 90.850 0 178 GLU AAA O 1 ? +ATOM 1414 C CB . GLU A 1 178 ? 17.794 28.755 24.875 0.000 90.860 0 178 GLU AAA CB 1 ? +ATOM 1415 C CG . GLU A 1 178 ? 19.216 28.261 25.071 0.000 90.830 0 178 GLU AAA CG 1 ? +ATOM 1416 C CD . GLU A 1 178 ? 19.319 26.869 25.671 0.000 90.780 0 178 GLU AAA CD 1 ? +ATOM 1417 O OE1 . GLU A 1 178 ? 19.890 25.981 25.008 0.000 90.800 0 178 GLU AAA OE1 1 ? +ATOM 1418 O OE2 . GLU A 1 178 ? 18.828 26.678 26.802 0.000 90.810 0 178 GLU AAA OE2 1 ? +ATOM 1419 N N . MET A 1 179 ? 16.356 29.458 21.895 0.000 90.760 0 179 MET AAA N 1 ? +ATOM 1420 C CA . MET A 1 179 ? 16.358 29.922 20.518 0.000 90.690 0 179 MET AAA CA 1 ? +ATOM 1421 C C . MET A 1 179 ? 16.705 31.408 20.472 0.000 90.740 0 179 MET AAA C 1 ? +ATOM 1422 O O . MET A 1 179 ? 16.029 32.230 21.086 0.000 90.710 0 179 MET AAA O 1 ? +ATOM 1423 C CB . MET A 1 179 ? 14.982 29.695 19.887 0.000 90.620 0 179 MET AAA CB 1 ? +ATOM 1424 C CG . MET A 1 179 ? 14.818 28.312 19.286 0.000 90.580 0 179 MET AAA CG 1 ? +ATOM 1425 S SD . MET A 1 179 ? 13.117 27.706 19.413 0.000 90.480 0 179 MET AAA SD 1 ? +ATOM 1426 C CE . MET A 1 179 ? 12.718 28.213 21.085 0.000 90.490 0 179 MET AAA CE 1 ? +ATOM 1427 N N . THR A 1 180 ? 17.770 31.731 19.731 0.000 90.850 0 180 THR AAA N 1 ? +ATOM 1428 C CA . THR A 1 180 ? 18.196 33.108 19.545 0.000 90.950 0 180 THR AAA CA 1 ? +ATOM 1429 C C . THR A 1 180 ? 17.245 33.801 18.573 0.000 91.050 0 180 THR AAA C 1 ? +ATOM 1430 O O . THR A 1 180 ? 17.681 34.404 17.594 0.000 90.980 0 180 THR AAA O 1 ? +ATOM 1431 C CB . THR A 1 180 ? 19.647 33.173 19.053 0.000 90.940 0 180 THR AAA CB 1 ? +ATOM 1432 O OG1 . THR A 1 180 ? 19.967 34.540 18.794 0.000 90.980 0 180 THR AAA OG1 1 ? +ATOM 1433 C CG2 . THR A 1 180 ? 19.885 32.346 17.809 0.000 90.940 0 180 THR AAA CG2 1 ? +ATOM 1434 N N . GLY A 1 181 ? 15.943 33.703 18.859 0.000 91.210 0 181 GLY AAA N 1 ? +ATOM 1435 C CA . GLY A 1 181 ? 14.921 34.303 18.018 0.000 91.350 0 181 GLY AAA CA 1 ? +ATOM 1436 C C . GLY A 1 181 ? 13.533 34.188 18.641 0.000 91.500 0 181 GLY AAA C 1 ? +ATOM 1437 O O . GLY A 1 181 ? 13.169 34.978 19.509 0.000 91.510 0 181 GLY AAA O 1 ? +ATOM 1438 N N . TYR A 1 182 ? 12.768 33.191 18.184 0.000 91.680 0 182 TYR AAA N 1 ? +ATOM 1439 C CA . TYR A 1 182 ? 11.402 32.996 18.638 0.000 91.860 0 182 TYR AAA CA 1 ? +ATOM 1440 C C . TYR A 1 182 ? 11.302 31.674 19.395 0.000 91.920 0 182 TYR AAA C 1 ? +ATOM 1441 O O . TYR A 1 182 ? 12.127 30.783 19.208 0.000 91.910 0 182 TYR AAA O 1 ? +ATOM 1442 C CB . TYR A 1 182 ? 10.440 33.025 17.447 0.000 91.980 0 182 TYR AAA CB 1 ? +ATOM 1443 C CG . TYR A 1 182 ? 10.703 34.131 16.457 0.000 92.150 0 182 TYR AAA CG 1 ? +ATOM 1444 C CD1 . TYR A 1 182 ? 10.631 35.462 16.832 0.000 92.270 0 182 TYR AAA CD1 1 ? +ATOM 1445 C CD2 . TYR A 1 182 ? 11.035 33.847 15.142 0.000 92.270 0 182 TYR AAA CD2 1 ? +ATOM 1446 C CE1 . TYR A 1 182 ? 10.876 36.482 15.928 0.000 92.400 0 182 TYR AAA CE1 1 ? +ATOM 1447 C CE2 . TYR A 1 182 ? 11.283 34.855 14.225 0.000 92.380 0 182 TYR AAA CE2 1 ? +ATOM 1448 C CZ . TYR A 1 182 ? 11.203 36.178 14.619 0.000 92.490 0 182 TYR AAA CZ 1 ? +ATOM 1449 O OH . TYR A 1 182 ? 11.448 37.183 13.716 0.000 92.970 0 182 TYR AAA OH 1 ? +ATOM 1450 N N . VAL A 1 183 ? 10.280 31.565 20.250 0.000 92.040 0 183 VAL AAA N 1 ? +ATOM 1451 C CA . VAL A 1 183 ? 10.049 30.360 21.029 0.000 92.140 0 183 VAL AAA CA 1 ? +ATOM 1452 C C . VAL A 1 183 ? 9.244 29.371 20.191 0.000 92.290 0 183 VAL AAA C 1 ? +ATOM 1453 O O . VAL A 1 183 ? 8.244 29.738 19.576 0.000 92.310 0 183 VAL AAA O 1 ? +ATOM 1454 C CB . VAL A 1 183 ? 9.336 30.677 22.358 0.000 92.090 0 183 VAL AAA CB 1 ? +ATOM 1455 C CG1 . VAL A 1 183 ? 10.320 31.053 23.455 0.000 92.080 0 183 VAL AAA CG1 1 ? +ATOM 1456 C CG2 . VAL A 1 183 ? 8.277 31.755 22.187 0.000 92.070 0 183 VAL AAA CG2 1 ? +ATOM 1457 N N . ALA A 1 184 ? 9.699 28.114 20.177 0.000 92.440 0 184 ALA AAA N 1 ? +ATOM 1458 C CA . ALA A 1 184 ? 8.994 27.040 19.497 0.000 92.520 0 184 ALA AAA CA 1 ? +ATOM 1459 C C . ALA A 1 184 ? 9.190 27.160 17.988 0.000 92.590 0 184 ALA AAA C 1 ? +ATOM 1460 O O . ALA A 1 184 ? 9.298 28.263 17.456 0.000 92.600 0 184 ALA AAA O 1 ? +ATOM 1461 C CB . ALA A 1 184 ? 7.532 27.077 19.866 0.000 92.510 0 184 ALA AAA CB 1 ? +ATOM 1462 N N . THR A 1 185 ? 9.232 26.007 17.313 0.000 92.620 0 185 THR AAA N 1 ? +ATOM 1463 C CA . THR A 1 185 ? 9.325 25.960 15.863 0.000 92.640 0 185 THR AAA CA 1 ? +ATOM 1464 C C . THR A 1 185 ? 10.598 25.224 15.451 0.000 92.820 0 185 THR AAA C 1 ? +ATOM 1465 O O . THR A 1 185 ? 11.690 25.785 15.512 0.000 92.840 0 185 THR AAA O 1 ? +ATOM 1466 C CB . THR A 1 185 ? 9.285 27.369 15.259 0.000 92.560 0 185 THR AAA CB 1 ? +ATOM 1467 O OG1 . THR A 1 185 ? 8.075 28.000 15.683 0.000 92.510 0 185 THR AAA OG1 1 ? +ATOM 1468 C CG2 . THR A 1 185 ? 9.356 27.359 13.748 0.000 92.530 0 185 THR AAA CG2 1 ? +ATOM 1469 N N . ARG A 1 186 ? 10.457 24.013 15.032 1.000 98.929 0 186 ARG AAA N 1 ? +ATOM 1470 C CA . ARG A 1 186 ? 11.551 23.104 14.589 1.000 99.539 0 186 ARG AAA CA 1 ? +ATOM 1471 C C . ARG A 1 186 ? 11.140 22.504 13.245 1.000 95.786 0 186 ARG AAA C 1 ? +ATOM 1472 O O . ARG A 1 186 ? 10.663 23.244 12.388 1.000 101.494 0 186 ARG AAA O 1 ? +ATOM 1473 C CB . ARG A 1 186 ? 11.836 22.071 15.685 1.000 109.824 0 186 ARG AAA CB 1 ? +ATOM 1474 C CG . ARG A 1 186 ? 12.223 22.682 17.027 1.000 118.562 0 186 ARG AAA CG 1 ? +ATOM 1475 C CD . ARG A 1 186 ? 11.751 21.868 18.220 1.000 125.442 0 186 ARG AAA CD 1 ? +ATOM 1476 N NE . ARG A 1 186 ? 10.294 21.826 18.319 1.000 127.698 0 186 ARG AAA NE 1 ? +ATOM 1477 C CZ . ARG A 1 186 ? 9.549 22.578 19.129 1.000 125.895 0 186 ARG AAA CZ 1 ? +ATOM 1478 N NH1 . ARG A 1 186 ? 8.237 22.416 19.146 1.000 125.018 0 186 ARG AAA NH1 1 ? +ATOM 1479 N NH2 . ARG A 1 186 ? 10.104 23.488 19.916 1.000 124.052 0 186 ARG AAA NH2 1 ? +ATOM 1480 N N . TRP A 1 187 ? 11.345 21.189 13.065 1.000 86.471 0 187 TRP AAA N 1 ? +ATOM 1481 C CA . TRP A 1 187 ? 10.853 20.426 11.921 1.000 82.838 0 187 TRP AAA CA 1 ? +ATOM 1482 C C . TRP A 1 187 ? 11.979 20.138 10.931 1.000 77.817 0 187 TRP AAA C 1 ? +ATOM 1483 O O . TRP A 1 187 ? 12.016 19.053 10.354 1.000 79.870 0 187 TRP AAA O 1 ? +ATOM 1484 C CB . TRP A 1 187 ? 9.669 21.086 11.191 1.000 84.361 0 187 TRP AAA CB 1 ? +ATOM 1485 C CG . TRP A 1 187 ? 8.352 21.068 11.910 1.000 87.623 0 187 TRP AAA CG 1 ? +ATOM 1486 C CD1 . TRP A 1 187 ? 8.114 20.728 13.211 1.000 89.833 0 187 TRP AAA CD1 1 ? +ATOM 1487 C CD2 . TRP A 1 187 ? 7.070 21.395 11.343 1.000 86.104 0 187 TRP AAA CD2 1 ? +ATOM 1488 N NE1 . TRP A 1 187 ? 6.778 20.833 13.496 1.000 89.083 0 187 TRP AAA NE1 1 ? +ATOM 1489 C CE2 . TRP A 1 187 ? 6.111 21.238 12.369 1.000 89.140 0 187 TRP AAA CE2 1 ? +ATOM 1490 C CE3 . TRP A 1 187 ? 6.638 21.809 10.077 1.000 83.139 0 187 TRP AAA CE3 1 ? +ATOM 1491 C CZ2 . TRP A 1 187 ? 4.753 21.479 12.162 1.000 88.385 0 187 TRP AAA CZ2 1 ? +ATOM 1492 C CZ3 . TRP A 1 187 ? 5.296 22.049 9.875 1.000 86.679 0 187 TRP AAA CZ3 1 ? +ATOM 1493 C CH2 . TRP A 1 187 ? 4.367 21.884 10.904 1.000 88.020 0 187 TRP AAA CH2 1 ? +ATOM 1494 N N . TYR A 1 188 ? 12.867 21.116 10.706 1.000 73.456 0 188 TYR AAA N 1 ? +ATOM 1495 C CA . TYR A 1 188 ? 13.850 21.022 9.634 1.000 70.924 0 188 TYR AAA CA 1 ? +ATOM 1496 C C . TYR A 1 188 ? 15.270 20.970 10.201 1.000 68.411 0 188 TYR AAA C 1 ? +ATOM 1497 O O . TYR A 1 188 ? 16.232 20.945 9.436 1.000 62.549 0 188 TYR AAA O 1 ? +ATOM 1498 C CB . TYR A 1 188 ? 13.680 22.181 8.641 1.000 66.689 0 188 TYR AAA CB 1 ? +ATOM 1499 C CG . TYR A 1 188 ? 12.266 22.389 8.156 1.000 62.823 0 188 TYR AAA CG 1 ? +ATOM 1500 C CD1 . TYR A 1 188 ? 11.356 23.107 8.913 1.000 62.007 0 188 TYR AAA CD1 1 ? +ATOM 1501 C CD2 . TYR A 1 188 ? 11.817 21.834 6.968 1.000 63.498 0 188 TYR AAA CD2 1 ? +ATOM 1502 C CE1 . TYR A 1 188 ? 10.049 23.293 8.497 1.000 61.966 0 188 TYR AAA CE1 1 ? +ATOM 1503 C CE2 . TYR A 1 188 ? 10.511 22.009 6.534 1.000 64.531 0 188 TYR AAA CE2 1 ? +ATOM 1504 C CZ . TYR A 1 188 ? 9.621 22.739 7.304 1.000 64.674 0 188 TYR AAA CZ 1 ? +ATOM 1505 O OH . TYR A 1 188 ? 8.318 22.931 6.913 1.000 65.665 0 188 TYR AAA OH 1 ? +ATOM 1506 N N . ARG A 1 189 ? 15.394 20.942 11.535 1.000 72.076 0 189 ARG AAA N 1 ? +ATOM 1507 C CA . ARG A 1 189 ? 16.694 20.874 12.181 1.000 75.061 0 189 ARG AAA CA 1 ? +ATOM 1508 C C . ARG A 1 189 ? 17.104 19.413 12.313 1.000 73.741 0 189 ARG AAA C 1 ? +ATOM 1509 O O . ARG A 1 189 ? 16.279 18.561 12.640 1.000 78.525 0 189 ARG AAA O 1 ? +ATOM 1510 C CB . ARG A 1 189 ? 16.679 21.567 13.548 1.000 80.198 0 189 ARG AAA CB 1 ? +ATOM 1511 C CG . ARG A 1 189 ? 16.680 23.089 13.472 1.000 85.036 0 189 ARG AAA CG 1 ? +ATOM 1512 C CD . ARG A 1 189 ? 17.260 23.764 14.703 1.000 88.372 0 189 ARG AAA CD 1 ? +ATOM 1513 N NE . ARG A 1 189 ? 16.565 23.403 15.934 1.000 95.796 0 189 ARG AAA NE 1 ? +ATOM 1514 C CZ . ARG A 1 189 ? 16.814 23.927 17.133 1.000 100.435 0 189 ARG AAA CZ 1 ? +ATOM 1515 N NH1 . ARG A 1 189 ? 17.750 24.851 17.281 1.000 99.952 0 189 ARG AAA NH1 1 ? +ATOM 1516 N NH2 . ARG A 1 189 ? 16.123 23.518 18.186 1.000 101.299 0 189 ARG AAA NH2 1 ? +ATOM 1517 N N . ALA A 1 190 ? 18.389 19.147 12.053 1.000 71.433 0 190 ALA AAA N 1 ? +ATOM 1518 C CA . ALA A 1 190 ? 18.935 17.802 12.111 1.000 70.736 0 190 ALA AAA CA 1 ? +ATOM 1519 C C . ALA A 1 190 ? 18.983 17.328 13.562 1.000 70.042 0 190 ALA AAA C 1 ? +ATOM 1520 O O . ALA A 1 190 ? 19.114 18.133 14.478 1.000 68.510 0 190 ALA AAA O 1 ? +ATOM 1521 C CB . ALA A 1 190 ? 20.301 17.787 11.472 1.000 70.268 0 190 ALA AAA CB 1 ? +ATOM 1522 N N . PRO A 1 191 ? 18.874 16.008 13.822 1.000 73.139 0 191 PRO AAA N 1 ? +ATOM 1523 C CA . PRO A 1 191 ? 18.811 15.504 15.194 1.000 75.695 0 191 PRO AAA CA 1 ? +ATOM 1524 C C . PRO A 1 191 ? 20.079 15.779 16.001 1.000 78.102 0 191 PRO AAA C 1 ? +ATOM 1525 O O . PRO A 1 191 ? 20.003 16.038 17.201 1.000 79.314 0 191 PRO AAA O 1 ? +ATOM 1526 C CB . PRO A 1 191 ? 18.572 13.994 15.029 1.000 78.005 0 191 PRO AAA CB 1 ? +ATOM 1527 C CG . PRO A 1 191 ? 19.039 13.671 13.621 1.000 77.035 0 191 PRO AAA CG 1 ? +ATOM 1528 C CD . PRO A 1 191 ? 18.819 14.936 12.816 1.000 75.635 0 191 PRO AAA CD 1 ? +ATOM 1529 N N . GLU A 1 192 ? 21.239 15.761 15.329 1.000 79.165 0 192 GLU AAA N 1 ? +ATOM 1530 C CA . GLU A 1 192 ? 22.521 15.879 16.008 1.000 78.872 0 192 GLU AAA CA 1 ? +ATOM 1531 C C . GLU A 1 192 ? 22.687 17.252 16.658 1.000 78.181 0 192 GLU AAA C 1 ? +ATOM 1532 O O . GLU A 1 192 ? 23.569 17.417 17.499 1.000 79.539 0 192 GLU AAA O 1 ? +ATOM 1533 C CB . GLU A 1 192 ? 23.697 15.613 15.064 1.000 78.972 0 192 GLU AAA CB 1 ? +ATOM 1534 C CG . GLU A 1 192 ? 23.786 16.570 13.887 1.000 77.066 0 192 GLU AAA CG 1 ? +ATOM 1535 C CD . GLU A 1 192 ? 23.265 16.016 12.573 1.000 76.145 0 192 GLU AAA CD 1 ? +ATOM 1536 O OE1 . GLU A 1 192 ? 22.229 15.314 12.584 1.000 76.932 0 192 GLU AAA OE1 1 ? +ATOM 1537 O OE2 . GLU A 1 192 ? 23.895 16.297 11.536 1.000 73.679 0 192 GLU AAA OE2 1 ? +ATOM 1538 N N . ILE A 1 193 ? 21.871 18.240 16.261 1.000 76.780 0 193 ILE AAA N 1 ? +ATOM 1539 C CA . ILE A 1 193 ? 21.887 19.530 16.936 1.000 79.508 0 193 ILE AAA CA 1 ? +ATOM 1540 C C . ILE A 1 193 ? 20.830 19.518 18.042 1.000 82.064 0 193 ILE AAA C 1 ? +ATOM 1541 O O . ILE A 1 193 ? 21.049 20.091 19.108 1.000 84.777 0 193 ILE AAA O 1 ? +ATOM 1542 C CB . ILE A 1 193 ? 21.736 20.718 15.955 1.000 77.892 0 193 ILE AAA CB 1 ? +ATOM 1543 C CG1 . ILE A 1 193 ? 20.282 21.134 15.708 1.000 81.476 0 193 ILE AAA CG1 1 ? +ATOM 1544 C CG2 . ILE A 1 193 ? 22.475 20.458 14.651 1.000 77.230 0 193 ILE AAA CG2 1 ? +ATOM 1545 C CD1 . ILE A 1 193 ? 19.729 22.100 16.739 1.000 82.074 0 193 ILE AAA CD1 1 ? +ATOM 1546 N N . MET A 1 194 ? 19.699 18.843 17.795 1.000 83.582 0 194 MET AAA N 1 ? +ATOM 1547 C CA . MET A 1 194 ? 18.595 18.814 18.744 1.000 89.355 0 194 MET AAA CA 1 ? +ATOM 1548 C C . MET A 1 194 ? 19.005 18.094 20.029 1.000 95.805 0 194 MET AAA C 1 ? +ATOM 1549 O O . MET A 1 194 ? 18.512 18.435 21.103 1.000 94.951 0 194 MET AAA O 1 ? +ATOM 1550 C CB . MET A 1 194 ? 17.367 18.118 18.149 1.000 89.920 0 194 MET AAA CB 1 ? +ATOM 1551 C CG . MET A 1 194 ? 16.333 19.080 17.588 1.000 90.435 0 194 MET AAA CG 1 ? +ATOM 1552 S SD . MET A 1 194 ? 14.731 18.299 17.214 1.000 91.790 0 194 MET AAA SD 1 ? +ATOM 1553 C CE . MET A 1 194 ? 15.244 16.684 16.626 1.000 89.960 0 194 MET AAA CE 1 ? +ATOM 1554 N N . LEU A 1 195 ? 19.895 17.099 19.916 1.000 99.246 0 195 LEU AAA N 1 ? +ATOM 1555 C CA . LEU A 1 195 ? 20.296 16.291 21.058 1.000 104.628 0 195 LEU AAA CA 1 ? +ATOM 1556 C C . LEU A 1 195 ? 21.746 16.566 21.463 1.000 106.314 0 195 LEU AAA C 1 ? +ATOM 1557 O O . LEU A 1 195 ? 22.216 16.001 22.448 1.000 107.484 0 195 LEU AAA O 1 ? +ATOM 1558 C CB . LEU A 1 195 ? 20.097 14.812 20.706 1.000 110.961 0 195 LEU AAA CB 1 ? +ATOM 1559 C CG . LEU A 1 195 ? 18.652 14.328 20.536 1.000 116.982 0 195 LEU AAA CG 1 ? +ATOM 1560 C CD1 . LEU A 1 195 ? 17.702 15.010 21.513 1.000 119.907 0 195 LEU AAA CD1 1 ? +ATOM 1561 C CD2 . LEU A 1 195 ? 18.165 14.512 19.105 1.000 115.901 0 195 LEU AAA CD2 1 ? +ATOM 1562 N N . ASN A 1 196 ? 22.446 17.434 20.718 1.000 107.008 0 196 ASN AAA N 1 ? +ATOM 1563 C CA . ASN A 1 196 ? 23.834 17.777 20.996 1.000 106.813 0 196 ASN AAA CA 1 ? +ATOM 1564 C C . ASN A 1 196 ? 24.666 16.505 21.141 1.000 105.983 0 196 ASN AAA C 1 ? +ATOM 1565 O O . ASN A 1 196 ? 25.021 16.110 22.250 1.000 107.967 0 196 ASN AAA O 1 ? +ATOM 1566 C CB . ASN A 1 196 ? 23.968 18.674 22.230 1.000 107.790 0 196 ASN AAA CB 1 ? +ATOM 1567 C CG . ASN A 1 196 ? 23.422 20.067 22.003 1.000 108.735 0 196 ASN AAA CG 1 ? +ATOM 1568 O OD1 . ASN A 1 196 ? 24.184 21.027 21.912 1.000 106.923 0 196 ASN AAA OD1 1 ? +ATOM 1569 N ND2 . ASN A 1 196 ? 22.109 20.185 21.889 1.000 110.778 0 196 ASN AAA ND2 1 ? +ATOM 1570 N N . TRP A 1 197 ? 24.987 15.888 20.001 1.000 105.940 0 197 TRP AAA N 1 ? +ATOM 1571 C CA . TRP A 1 197 ? 25.610 14.576 19.972 1.000 112.206 0 197 TRP AAA CA 1 ? +ATOM 1572 C C . TRP A 1 197 ? 27.130 14.694 19.923 1.000 119.404 0 197 TRP AAA C 1 ? +ATOM 1573 O O . TRP A 1 197 ? 27.820 14.097 20.748 1.000 124.786 0 197 TRP AAA O 1 ? +ATOM 1574 C CB . TRP A 1 197 ? 25.069 13.759 18.793 1.000 110.450 0 197 TRP AAA CB 1 ? +ATOM 1575 C CG . TRP A 1 197 ? 23.744 13.118 19.064 1.000 113.764 0 197 TRP AAA CG 1 ? +ATOM 1576 C CD1 . TRP A 1 197 ? 23.140 12.946 20.277 1.000 118.042 0 197 TRP AAA CD1 1 ? +ATOM 1577 C CD2 . TRP A 1 197 ? 22.842 12.567 18.089 1.000 115.807 0 197 TRP AAA CD2 1 ? +ATOM 1578 N NE1 . TRP A 1 197 ? 21.935 12.318 20.126 1.000 119.963 0 197 TRP AAA NE1 1 ? +ATOM 1579 C CE2 . TRP A 1 197 ? 21.720 12.078 18.795 1.000 118.308 0 197 TRP AAA CE2 1 ? +ATOM 1580 C CE3 . TRP A 1 197 ? 22.872 12.435 16.696 1.000 117.005 0 197 TRP AAA CE3 1 ? +ATOM 1581 C CZ2 . TRP A 1 197 ? 20.641 11.473 18.153 1.000 119.098 0 197 TRP AAA CZ2 1 ? +ATOM 1582 C CZ3 . TRP A 1 197 ? 21.804 11.838 16.062 1.000 119.486 0 197 TRP AAA CZ3 1 ? +ATOM 1583 C CH2 . TRP A 1 197 ? 20.706 11.363 16.783 1.000 119.660 0 197 TRP AAA CH2 1 ? +ATOM 1584 N N . MET A 1 198 ? 27.640 15.451 18.945 1.000 122.612 0 198 MET AAA N 1 ? +ATOM 1585 C CA . MET A 1 198 ? 29.072 15.504 18.690 1.000 126.774 0 198 MET AAA CA 1 ? +ATOM 1586 C C . MET A 1 198 ? 29.410 16.824 17.993 1.000 125.781 0 198 MET AAA C 1 ? +ATOM 1587 O O . MET A 1 198 ? 28.823 17.855 18.324 1.000 123.427 0 198 MET AAA O 1 ? +ATOM 1588 C CB . MET A 1 198 ? 29.514 14.282 17.869 1.000 128.704 0 198 MET AAA CB 1 ? +ATOM 1589 C CG . MET A 1 198 ? 28.556 13.877 16.748 1.000 128.784 0 198 MET AAA CG 1 ? +ATOM 1590 S SD . MET A 1 198 ? 28.754 14.826 15.215 1.000 122.036 0 198 MET AAA SD 1 ? +ATOM 1591 C CE . MET A 1 198 ? 27.072 14.823 14.601 1.000 117.292 0 198 MET AAA CE 1 ? +ATOM 1592 N N . HIS A 1 199 ? 30.365 16.794 17.051 1.000 125.529 0 199 HIS AAA N 1 ? +ATOM 1593 C CA . HIS A 1 199 ? 30.849 17.989 16.376 1.000 124.321 0 199 HIS AAA CA 1 ? +ATOM 1594 C C . HIS A 1 199 ? 30.069 18.179 15.072 1.000 119.535 0 199 HIS AAA C 1 ? +ATOM 1595 O O . HIS A 1 199 ? 30.344 17.512 14.077 1.000 120.500 0 199 HIS AAA O 1 ? +ATOM 1596 C CB . HIS A 1 199 ? 32.365 17.888 16.155 1.000 125.144 0 199 HIS AAA CB 1 ? +ATOM 1597 C CG . HIS A 1 199 ? 33.149 17.490 17.369 1.000 129.789 0 199 HIS AAA CG 1 ? +ATOM 1598 N ND1 . HIS A 1 199 ? 33.978 16.387 17.390 1.000 131.264 0 199 HIS AAA ND1 1 ? +ATOM 1599 C CD2 . HIS A 1 199 ? 33.240 18.039 18.591 1.000 129.142 0 199 HIS AAA CD2 1 ? +ATOM 1600 C CE1 . HIS A 1 199 ? 34.541 16.281 18.586 1.000 128.057 0 199 HIS AAA CE1 1 ? +ATOM 1601 N NE2 . HIS A 1 199 ? 34.108 17.275 19.331 1.000 129.158 0 199 HIS AAA NE2 1 ? +ATOM 1602 N N . TYR A 1 200 ? 29.091 19.096 15.091 1.000 110.563 0 200 TYR AAA N 1 ? +ATOM 1603 C CA . TYR A 1 200 ? 28.216 19.328 13.950 1.000 104.757 0 200 TYR AAA CA 1 ? +ATOM 1604 C C . TYR A 1 200 ? 28.990 20.004 12.820 1.000 93.414 0 200 TYR AAA C 1 ? +ATOM 1605 O O . TYR A 1 200 ? 29.544 21.084 13.009 1.000 96.426 0 200 TYR AAA O 1 ? +ATOM 1606 C CB . TYR A 1 200 ? 26.987 20.151 14.358 1.000 109.223 0 200 TYR AAA CB 1 ? +ATOM 1607 C CG . TYR A 1 200 ? 27.212 21.149 15.467 1.000 114.605 0 200 TYR AAA CG 1 ? +ATOM 1608 C CD1 . TYR A 1 200 ? 27.997 22.276 15.281 1.000 116.087 0 200 TYR AAA CD1 1 ? +ATOM 1609 C CD2 . TYR A 1 200 ? 26.651 20.953 16.721 1.000 118.287 0 200 TYR AAA CD2 1 ? +ATOM 1610 C CE1 . TYR A 1 200 ? 28.210 23.186 16.304 1.000 118.724 0 200 TYR AAA CE1 1 ? +ATOM 1611 C CE2 . TYR A 1 200 ? 26.856 21.851 17.756 1.000 118.528 0 200 TYR AAA CE2 1 ? +ATOM 1612 C CZ . TYR A 1 200 ? 27.638 22.973 17.547 1.000 118.611 0 200 TYR AAA CZ 1 ? +ATOM 1613 O OH . TYR A 1 200 ? 27.845 23.868 18.567 1.000 117.399 0 200 TYR AAA OH 1 ? +ATOM 1614 N N . ASN A 1 201 ? 29.011 19.353 11.647 1.000 79.696 0 201 ASN AAA N 1 ? +ATOM 1615 C CA . ASN A 1 201 ? 29.672 19.880 10.462 1.000 71.460 0 201 ASN AAA CA 1 ? +ATOM 1616 C C . ASN A 1 201 ? 28.618 20.526 9.562 1.000 64.998 0 201 ASN AAA C 1 ? +ATOM 1617 O O . ASN A 1 201 ? 27.454 20.616 9.944 1.000 63.681 0 201 ASN AAA O 1 ? +ATOM 1618 C CB . ASN A 1 201 ? 30.502 18.801 9.753 1.000 71.533 0 201 ASN AAA CB 1 ? +ATOM 1619 C CG . ASN A 1 201 ? 29.684 17.777 8.991 1.000 72.366 0 201 ASN AAA CG 1 ? +ATOM 1620 O OD1 . ASN A 1 201 ? 28.469 17.905 8.859 1.000 74.199 0 201 ASN AAA OD1 1 ? +ATOM 1621 N ND2 . ASN A 1 201 ? 30.344 16.755 8.475 1.000 72.861 0 201 ASN AAA ND2 1 ? +ATOM 1622 N N . GLN A 1 202 ? 29.031 20.943 8.357 1.000 59.520 0 202 GLN AAA N 1 ? +ATOM 1623 C CA . GLN A 1 202 ? 28.207 21.770 7.486 1.000 55.597 0 202 GLN AAA CA 1 ? +ATOM 1624 C C . GLN A 1 202 ? 26.997 20.995 6.957 1.000 52.908 0 202 GLN AAA C 1 ? +ATOM 1625 O O . GLN A 1 202 ? 26.026 21.608 6.518 1.000 48.503 0 202 GLN AAA O 1 ? +ATOM 1626 C CB . GLN A 1 202 ? 29.064 22.353 6.357 1.000 54.628 0 202 GLN AAA CB 1 ? +ATOM 1627 C CG . GLN A 1 202 ? 29.727 23.675 6.736 1.000 54.652 0 202 GLN AAA CG 1 ? +ATOM 1628 C CD . GLN A 1 202 ? 30.880 24.146 5.875 1.000 56.197 0 202 GLN AAA CD 1 ? +ATOM 1629 O OE1 . GLN A 1 202 ? 31.356 25.273 6.029 1.000 55.806 0 202 GLN AAA OE1 1 ? +ATOM 1630 N NE2 . GLN A 1 202 ? 31.351 23.307 4.964 1.000 55.063 0 202 GLN AAA NE2 1 ? +ATOM 1631 N N . THR A 1 203 ? 27.026 19.658 7.049 1.000 52.112 0 203 THR AAA N 1 ? +ATOM 1632 C CA . THR A 1 203 ? 25.976 18.819 6.490 1.000 51.790 0 203 THR AAA CA 1 ? +ATOM 1633 C C . THR A 1 203 ? 24.649 18.935 7.248 1.000 50.824 0 203 THR AAA C 1 ? +ATOM 1634 O O . THR A 1 203 ? 23.625 18.449 6.770 1.000 50.343 0 203 THR AAA O 1 ? +ATOM 1635 C CB . THR A 1 203 ? 26.417 17.353 6.442 1.000 54.355 0 203 THR AAA CB 1 ? +ATOM 1636 O OG1 . THR A 1 203 ? 26.782 16.960 7.767 1.000 55.129 0 203 THR AAA OG1 1 ? +ATOM 1637 C CG2 . THR A 1 203 ? 27.561 17.126 5.477 1.000 55.554 0 203 THR AAA CG2 1 ? +ATOM 1638 N N . VAL A 1 204 ? 24.639 19.580 8.418 1.000 50.628 0 204 VAL AAA N 1 ? +ATOM 1639 C CA . VAL A 1 204 ? 23.383 19.839 9.108 1.000 51.476 0 204 VAL AAA CA 1 ? +ATOM 1640 C C . VAL A 1 204 ? 22.457 20.649 8.201 1.000 50.124 0 204 VAL AAA C 1 ? +ATOM 1641 O O . VAL A 1 204 ? 21.243 20.458 8.235 1.000 51.288 0 204 VAL AAA O 1 ? +ATOM 1642 C CB . VAL A 1 204 ? 23.592 20.541 10.463 1.000 53.618 0 204 VAL AAA CB 1 ? +ATOM 1643 C CG1 . VAL A 1 204 ? 24.370 19.657 11.428 1.000 55.048 0 204 VAL AAA CG1 1 ? +ATOM 1644 C CG2 . VAL A 1 204 ? 24.256 21.905 10.317 1.000 52.956 0 204 VAL AAA CG2 1 ? +ATOM 1645 N N . ASP A 1 205 ? 23.041 21.546 7.392 1.000 48.495 0 205 ASP AAA N 1 ? +ATOM 1646 C CA . ASP A 1 205 ? 22.305 22.291 6.380 1.000 45.687 0 205 ASP AAA CA 1 ? +ATOM 1647 C C . ASP A 1 205 ? 21.696 21.351 5.342 1.000 46.064 0 205 ASP AAA C 1 ? +ATOM 1648 O O . ASP A 1 205 ? 20.600 21.610 4.855 1.000 45.679 0 205 ASP AAA O 1 ? +ATOM 1649 C CB . ASP A 1 205 ? 23.205 23.302 5.667 1.000 45.037 0 205 ASP AAA CB 1 ? +ATOM 1650 C CG . ASP A 1 205 ? 23.466 24.558 6.475 1.000 42.782 0 205 ASP AAA CG 1 ? +ATOM 1651 O OD1 . ASP A 1 205 ? 22.656 24.840 7.376 1.000 43.756 0 205 ASP AAA OD1 1 ? +ATOM 1652 O OD2 . ASP A 1 205 ? 24.479 25.234 6.199 1.000 39.722 0 205 ASP AAA OD2 1 ? +ATOM 1653 N N . ILE A 1 206 ? 22.421 20.281 4.994 1.000 45.518 0 206 ILE AAA N 1 ? +ATOM 1654 C CA . ILE A 1 206 ? 21.955 19.342 3.988 1.000 46.807 0 206 ILE AAA CA 1 ? +ATOM 1655 C C . ILE A 1 206 ? 20.729 18.604 4.516 1.000 47.164 0 206 ILE AAA C 1 ? +ATOM 1656 O O . ILE A 1 206 ? 19.822 18.301 3.745 1.000 51.409 0 206 ILE AAA O 1 ? +ATOM 1657 C CB . ILE A 1 206 ? 23.070 18.368 3.550 1.000 47.244 0 206 ILE AAA CB 1 ? +ATOM 1658 C CG1 . ILE A 1 206 ? 24.250 19.099 2.902 1.000 45.754 0 206 ILE AAA CG1 1 ? +ATOM 1659 C CG2 . ILE A 1 206 ? 22.513 17.296 2.626 1.000 47.416 0 206 ILE AAA CG2 1 ? +ATOM 1660 C CD1 . ILE A 1 206 ? 23.941 19.691 1.542 1.000 45.014 0 206 ILE AAA CD1 1 ? +ATOM 1661 N N . TRP A 1 207 ? 20.708 18.310 5.819 1.000 46.995 0 207 TRP AAA N 1 ? +ATOM 1662 C CA . TRP A 1 207 ? 19.589 17.587 6.402 1.000 48.241 0 207 TRP AAA CA 1 ? +ATOM 1663 C C . TRP A 1 207 ? 18.291 18.368 6.194 1.000 47.209 0 207 TRP AAA C 1 ? +ATOM 1664 O O . TRP A 1 207 ? 17.232 17.783 5.952 1.000 44.946 0 207 TRP AAA O 1 ? +ATOM 1665 C CB . TRP A 1 207 ? 19.833 17.298 7.887 1.000 49.372 0 207 TRP AAA CB 1 ? +ATOM 1666 C CG . TRP A 1 207 ? 18.590 16.849 8.589 1.000 50.779 0 207 TRP AAA CG 1 ? +ATOM 1667 C CD1 . TRP A 1 207 ? 17.577 17.634 9.059 1.000 50.194 0 207 TRP AAA CD1 1 ? +ATOM 1668 C CD2 . TRP A 1 207 ? 18.180 15.491 8.812 1.000 52.161 0 207 TRP AAA CD2 1 ? +ATOM 1669 N NE1 . TRP A 1 207 ? 16.585 16.859 9.597 1.000 51.138 0 207 TRP AAA NE1 1 ? +ATOM 1670 C CE2 . TRP A 1 207 ? 16.928 15.540 9.459 1.000 52.550 0 207 TRP AAA CE2 1 ? +ATOM 1671 C CE3 . TRP A 1 207 ? 18.764 14.245 8.561 1.000 53.739 0 207 TRP AAA CE3 1 ? +ATOM 1672 C CZ2 . TRP A 1 207 ? 16.254 14.386 9.858 1.000 54.058 0 207 TRP AAA CZ2 1 ? +ATOM 1673 C CZ3 . TRP A 1 207 ? 18.093 13.105 8.945 1.000 55.384 0 207 TRP AAA CZ3 1 ? +ATOM 1674 C CH2 . TRP A 1 207 ? 16.853 13.179 9.582 1.000 55.528 0 207 TRP AAA CH2 1 ? +ATOM 1675 N N . SER A 1 208 ? 18.397 19.694 6.319 1.000 46.225 0 208 SER AAA N 1 ? +ATOM 1676 C CA . SER A 1 208 ? 17.281 20.600 6.107 1.000 46.386 0 208 SER AAA CA 1 ? +ATOM 1677 C C . SER A 1 208 ? 16.834 20.577 4.647 1.000 45.159 0 208 SER AAA C 1 ? +ATOM 1678 O O . SER A 1 208 ? 15.641 20.581 4.367 1.000 46.548 0 208 SER AAA O 1 ? +ATOM 1679 C CB . SER A 1 208 ? 17.649 21.993 6.543 1.000 44.797 0 208 SER AAA CB 1 ? +ATOM 1680 O OG . SER A 1 208 ? 18.249 21.960 7.829 1.000 44.264 0 208 SER AAA OG 1 ? +ATOM 1681 N N . VAL A 1 209 ? 17.797 20.549 3.723 1.000 45.252 0 209 VAL AAA N 1 ? +ATOM 1682 C CA . VAL A 1 209 ? 17.493 20.614 2.303 1.000 46.980 0 209 VAL AAA CA 1 ? +ATOM 1683 C C . VAL A 1 209 ? 16.664 19.393 1.904 1.000 47.153 0 209 VAL AAA C 1 ? +ATOM 1684 O O . VAL A 1 209 ? 15.756 19.503 1.083 1.000 46.055 0 209 VAL AAA O 1 ? +ATOM 1685 C CB . VAL A 1 209 ? 18.778 20.735 1.461 1.000 47.978 0 209 VAL AAA CB 1 ? +ATOM 1686 C CG1 . VAL A 1 209 ? 18.495 20.642 -0.029 1.000 49.286 0 209 VAL AAA CG1 1 ? +ATOM 1687 C CG2 . VAL A 1 209 ? 19.530 22.022 1.766 1.000 47.091 0 209 VAL AAA CG2 1 ? +ATOM 1688 N N . GLY A 1 210 ? 16.989 18.234 2.485 1.000 47.954 0 210 GLY AAA N 1 ? +ATOM 1689 C CA . GLY A 1 210 ? 16.252 17.010 2.224 1.000 49.485 0 210 GLY AAA CA 1 ? +ATOM 1690 C C . GLY A 1 210 ? 14.802 17.116 2.687 1.000 50.604 0 210 GLY AAA C 1 ? +ATOM 1691 O O . GLY A 1 210 ? 13.886 16.746 1.955 1.000 52.155 0 210 GLY AAA O 1 ? +ATOM 1692 N N . CYS A 1 211 ? 14.616 17.632 3.908 1.000 49.786 0 211 CYS AAA N 1 ? +ATOM 1693 C CA . CYS A 1 211 ? 13.298 17.805 4.496 1.000 49.633 0 211 CYS AAA CA 1 ? +ATOM 1694 C C . CYS A 1 211 ? 12.450 18.727 3.630 1.000 49.209 0 211 CYS AAA C 1 ? +ATOM 1695 O O . CYS A 1 211 ? 11.262 18.483 3.438 1.000 50.028 0 211 CYS AAA O 1 ? +ATOM 1696 C CB . CYS A 1 211 ? 13.402 18.389 5.898 1.000 50.006 0 211 CYS AAA CB 1 ? +ATOM 1697 S SG . CYS A 1 211 ? 14.254 17.291 7.056 1.000 51.896 0 211 CYS AAA SG 1 ? +ATOM 1698 N N . ILE A 1 212 ? 13.080 19.792 3.131 1.000 49.516 0 212 ILE AAA N 1 ? +ATOM 1699 C CA . ILE A 1 212 ? 12.428 20.734 2.239 1.000 50.912 0 212 ILE AAA CA 1 ? +ATOM 1700 C C . ILE A 1 212 ? 12.123 20.027 0.920 1.000 52.803 0 212 ILE AAA C 1 ? +ATOM 1701 O O . ILE A 1 212 ? 11.007 20.114 0.413 1.000 53.784 0 212 ILE AAA O 1 ? +ATOM 1702 C CB . ILE A 1 212 ? 13.307 21.986 2.049 1.000 50.240 0 212 ILE AAA CB 1 ? +ATOM 1703 C CG1 . ILE A 1 212 ? 13.438 22.775 3.355 1.000 50.785 0 212 ILE AAA CG1 1 ? +ATOM 1704 C CG2 . ILE A 1 212 ? 12.782 22.859 0.922 1.000 51.136 0 212 ILE AAA CG2 1 ? +ATOM 1705 C CD1 . ILE A 1 212 ? 14.630 23.700 3.401 1.000 50.497 0 212 ILE AAA CD1 1 ? +ATOM 1706 N N . MET A 1 213 ? 13.115 19.302 0.394 1.000 52.134 0 213 MET AAA N 1 ? +ATOM 1707 C CA . MET A 1 213 ? 12.979 18.639 -0.891 1.000 54.348 0 213 MET AAA CA 1 ? +ATOM 1708 C C . MET A 1 213 ? 11.791 17.675 -0.868 1.000 57.090 0 213 MET AAA C 1 ? +ATOM 1709 O O . MET A 1 213 ? 11.065 17.572 -1.853 1.000 57.744 0 213 MET AAA O 1 ? +ATOM 1710 C CB . MET A 1 213 ? 14.255 17.872 -1.245 1.000 53.547 0 213 MET AAA CB 1 ? +ATOM 1711 C CG . MET A 1 213 ? 14.266 17.354 -2.662 1.000 55.538 0 213 MET AAA CG 1 ? +ATOM 1712 S SD . MET A 1 213 ? 15.780 16.461 -3.071 1.000 59.213 0 213 MET AAA SD 1 ? +ATOM 1713 C CE . MET A 1 213 ? 15.080 14.993 -3.825 1.000 59.870 0 213 MET AAA CE 1 ? +ATOM 1714 N N . ALA A 1 214 ? 11.600 16.975 0.258 1.000 59.798 0 214 ALA AAA N 1 ? +ATOM 1715 C CA . ALA A 1 214 ? 10.524 16.003 0.404 1.000 64.969 0 214 ALA AAA CA 1 ? +ATOM 1716 C C . ALA A 1 214 ? 9.162 16.697 0.457 1.000 66.846 0 214 ALA AAA C 1 ? +ATOM 1717 O O . ALA A 1 214 ? 8.197 16.236 -0.146 1.000 68.186 0 214 ALA AAA O 1 ? +ATOM 1718 C CB . ALA A 1 214 ? 10.752 15.180 1.646 1.000 66.262 0 214 ALA AAA CB 1 ? +ATOM 1719 N N . GLU A 1 215 ? 9.100 17.806 1.198 1.000 66.562 0 215 GLU AAA N 1 ? +ATOM 1720 C CA . GLU A 1 215 ? 7.884 18.582 1.358 1.000 67.557 0 215 GLU AAA CA 1 ? +ATOM 1721 C C . GLU A 1 215 ? 7.448 19.187 0.024 1.000 66.733 0 215 GLU AAA C 1 ? +ATOM 1722 O O . GLU A 1 215 ? 6.281 19.538 -0.133 1.000 70.010 0 215 GLU AAA O 1 ? +ATOM 1723 C CB . GLU A 1 215 ? 8.131 19.678 2.395 1.000 69.661 0 215 GLU AAA CB 1 ? +ATOM 1724 C CG . GLU A 1 215 ? 6.897 20.464 2.787 1.000 72.009 0 215 GLU AAA CG 1 ? +ATOM 1725 C CD . GLU A 1 215 ? 7.223 21.700 3.606 1.000 73.498 0 215 GLU AAA CD 1 ? +ATOM 1726 O OE1 . GLU A 1 215 ? 7.866 21.553 4.668 1.000 75.710 0 215 GLU AAA OE1 1 ? +ATOM 1727 O OE2 . GLU A 1 215 ? 6.854 22.807 3.166 1.000 74.675 0 215 GLU AAA OE2 1 ? +ATOM 1728 N N . LEU A 1 216 ? 8.390 19.341 -0.918 1.000 64.094 0 216 LEU AAA N 1 ? +ATOM 1729 C CA . LEU A 1 216 ? 8.074 19.832 -2.252 1.000 61.359 0 216 LEU AAA CA 1 ? +ATOM 1730 C C . LEU A 1 216 ? 7.540 18.688 -3.115 1.000 64.315 0 216 LEU AAA C 1 ? +ATOM 1731 O O . LEU A 1 216 ? 6.563 18.871 -3.840 1.000 66.933 0 216 LEU AAA O 1 ? +ATOM 1732 C CB . LEU A 1 216 ? 9.320 20.468 -2.883 1.000 56.838 0 216 LEU AAA CB 1 ? +ATOM 1733 C CG . LEU A 1 216 ? 9.851 21.743 -2.221 1.000 52.761 0 216 LEU AAA CG 1 ? +ATOM 1734 C CD1 . LEU A 1 216 ? 10.924 22.392 -3.080 1.000 50.686 0 216 LEU AAA CD1 1 ? +ATOM 1735 C CD2 . LEU A 1 216 ? 8.737 22.739 -1.935 1.000 51.725 0 216 LEU AAA CD2 1 ? +ATOM 1736 N N . LEU A 1 217 ? 8.187 17.516 -3.028 1.000 64.572 0 217 LEU AAA N 1 ? +ATOM 1737 C CA . LEU A 1 217 ? 7.786 16.338 -3.785 1.000 65.911 0 217 LEU AAA CA 1 ? +ATOM 1738 C C . LEU A 1 217 ? 6.438 15.811 -3.293 1.000 67.485 0 217 LEU AAA C 1 ? +ATOM 1739 O O . LEU A 1 217 ? 5.685 15.233 -4.071 1.000 68.110 0 217 LEU AAA O 1 ? +ATOM 1740 C CB . LEU A 1 217 ? 8.863 15.253 -3.653 1.000 66.490 0 217 LEU AAA CB 1 ? +ATOM 1741 C CG . LEU A 1 217 ? 10.183 15.494 -4.390 1.000 66.079 0 217 LEU AAA CG 1 ? +ATOM 1742 C CD1 . LEU A 1 217 ? 11.084 14.273 -4.281 1.000 66.482 0 217 LEU AAA CD1 1 ? +ATOM 1743 C CD2 . LEU A 1 217 ? 9.959 15.846 -5.855 1.000 66.683 0 217 LEU AAA CD2 1 ? +ATOM 1744 N N . THR A 1 218 ? 6.156 15.995 -1.998 1.000 70.363 0 218 THR AAA N 1 ? +ATOM 1745 C CA . THR A 1 218 ? 4.915 15.545 -1.390 1.000 73.015 0 218 THR AAA CA 1 ? +ATOM 1746 C C . THR A 1 218 ? 4.327 16.672 -0.546 1.000 74.525 0 218 THR AAA C 1 ? +ATOM 1747 O O . THR A 1 218 ? 5.003 17.212 0.325 1.000 76.342 0 218 THR AAA O 1 ? +ATOM 1748 C CB . THR A 1 218 ? 5.146 14.306 -0.516 1.000 74.585 0 218 THR AAA CB 1 ? +ATOM 1749 O OG1 . THR A 1 218 ? 5.964 14.704 0.587 1.000 73.464 0 218 THR AAA OG1 1 ? +ATOM 1750 C CG2 . THR A 1 218 ? 5.790 13.161 -1.267 1.000 74.512 0 218 THR AAA CG2 1 ? +ATOM 1751 N N . GLY A 1 219 ? 3.051 16.986 -0.781 1.000 77.730 0 219 GLY AAA N 1 ? +ATOM 1752 C CA . GLY A 1 219 ? 2.390 18.116 -0.146 1.000 81.573 0 219 GLY AAA CA 1 ? +ATOM 1753 C C . GLY A 1 219 ? 2.744 18.283 1.332 1.000 83.424 0 219 GLY AAA C 1 ? +ATOM 1754 O O . GLY A 1 219 ? 3.003 19.397 1.779 1.000 83.050 0 219 GLY AAA O 1 ? +ATOM 1755 N N . ARG A 1 220 ? 2.740 17.171 2.079 1.000 88.411 0 220 ARG AAA N 1 ? +ATOM 1756 C CA . ARG A 1 220 ? 2.901 17.203 3.527 1.000 91.137 0 220 ARG AAA CA 1 ? +ATOM 1757 C C . ARG A 1 220 ? 4.369 17.393 3.918 1.000 87.688 0 220 ARG AAA C 1 ? +ATOM 1758 O O . ARG A 1 220 ? 5.278 17.025 3.175 1.000 84.412 0 220 ARG AAA O 1 ? +ATOM 1759 C CB . ARG A 1 220 ? 2.343 15.932 4.185 1.000 96.372 0 220 ARG AAA CB 1 ? +ATOM 1760 C CG . ARG A 1 220 ? 2.662 14.625 3.467 1.000 101.043 0 220 ARG AAA CG 1 ? +ATOM 1761 C CD . ARG A 1 220 ? 2.980 13.475 4.411 1.000 104.378 0 220 ARG AAA CD 1 ? +ATOM 1762 N NE . ARG A 1 220 ? 4.422 13.272 4.548 1.000 107.002 0 220 ARG AAA NE 1 ? +ATOM 1763 C CZ . ARG A 1 220 ? 5.036 12.703 5.585 1.000 104.968 0 220 ARG AAA CZ 1 ? +ATOM 1764 N NH1 . ARG A 1 220 ? 4.384 12.450 6.708 1.000 106.980 0 220 ARG AAA NH1 1 ? +ATOM 1765 N NH2 . ARG A 1 220 ? 6.327 12.429 5.510 1.000 102.072 0 220 ARG AAA NH2 1 ? +ATOM 1766 N N . THR A 1 221 ? 4.565 17.968 5.116 1.000 85.758 0 221 THR AAA N 1 ? +ATOM 1767 C CA . THR A 1 221 ? 5.868 18.075 5.759 1.000 81.947 0 221 THR AAA CA 1 ? +ATOM 1768 C C . THR A 1 221 ? 6.358 16.681 6.149 1.000 80.143 0 221 THR AAA C 1 ? +ATOM 1769 O O . THR A 1 221 ? 5.551 15.774 6.350 1.000 81.712 0 221 THR AAA O 1 ? +ATOM 1770 C CB . THR A 1 221 ? 5.802 19.001 6.983 1.000 79.596 0 221 THR AAA CB 1 ? +ATOM 1771 O OG1 . THR A 1 221 ? 4.824 18.491 7.888 1.000 80.626 0 221 THR AAA OG1 1 ? +ATOM 1772 C CG2 . THR A 1 221 ? 5.440 20.427 6.630 1.000 78.266 0 221 THR AAA CG2 1 ? +ATOM 1773 N N . LEU A 1 222 ? 7.683 16.523 6.267 1.000 77.223 0 222 LEU AAA N 1 ? +ATOM 1774 C CA . LEU A 1 222 ? 8.286 15.210 6.442 1.000 77.675 0 222 LEU AAA CA 1 ? +ATOM 1775 C C . LEU A 1 222 ? 8.207 14.774 7.901 1.000 79.173 0 222 LEU AAA C 1 ? +ATOM 1776 O O . LEU A 1 222 ? 7.879 13.622 8.179 1.000 83.184 0 222 LEU AAA O 1 ? +ATOM 1777 C CB . LEU A 1 222 ? 9.742 15.236 5.964 1.000 75.643 0 222 LEU AAA CB 1 ? +ATOM 1778 C CG . LEU A 1 222 ? 10.487 13.904 6.065 1.000 75.746 0 222 LEU AAA CG 1 ? +ATOM 1779 C CD1 . LEU A 1 222 ? 9.873 12.856 5.148 1.000 76.941 0 222 LEU AAA CD1 1 ? +ATOM 1780 C CD2 . LEU A 1 222 ? 11.960 14.081 5.741 1.000 74.295 0 222 LEU AAA CD2 1 ? +ATOM 1781 N N . PHE A 1 223 ? 8.537 15.692 8.818 1.000 78.321 0 223 PHE AAA N 1 ? +ATOM 1782 C CA . PHE A 1 223 ? 8.541 15.403 10.243 1.000 77.886 0 223 PHE AAA CA 1 ? +ATOM 1783 C C . PHE A 1 223 ? 7.707 16.442 10.984 1.000 79.419 0 223 PHE AAA C 1 ? +ATOM 1784 O O . PHE A 1 223 ? 8.252 17.291 11.685 1.000 78.810 0 223 PHE AAA O 1 ? +ATOM 1785 C CB . PHE A 1 223 ? 9.971 15.383 10.790 1.000 75.666 0 223 PHE AAA CB 1 ? +ATOM 1786 C CG . PHE A 1 223 ? 10.895 14.421 10.090 1.000 73.906 0 223 PHE AAA CG 1 ? +ATOM 1787 C CD1 . PHE A 1 223 ? 10.557 13.082 9.959 1.000 73.574 0 223 PHE AAA CD1 1 ? +ATOM 1788 C CD2 . PHE A 1 223 ? 12.102 14.855 9.565 1.000 71.244 0 223 PHE AAA CD2 1 ? +ATOM 1789 C CE1 . PHE A 1 223 ? 11.405 12.198 9.310 1.000 73.966 0 223 PHE AAA CE1 1 ? +ATOM 1790 C CE2 . PHE A 1 223 ? 12.949 13.970 8.919 1.000 71.560 0 223 PHE AAA CE2 1 ? +ATOM 1791 C CZ . PHE A 1 223 ? 12.599 12.644 8.794 1.000 74.399 0 223 PHE AAA CZ 1 ? +ATOM 1792 N N . PRO A 1 224 ? 6.361 16.411 10.854 1.000 82.834 0 224 PRO AAA N 1 ? +ATOM 1793 C CA . PRO A 1 224 ? 5.497 17.273 11.662 1.000 86.201 0 224 PRO AAA CA 1 ? +ATOM 1794 C C . PRO A 1 224 ? 5.497 16.828 13.123 1.000 90.864 0 224 PRO AAA C 1 ? +ATOM 1795 O O . PRO A 1 224 ? 4.757 15.920 13.499 1.000 95.128 0 224 PRO AAA O 1 ? +ATOM 1796 C CB . PRO A 1 224 ? 4.117 17.108 11.006 1.000 86.820 0 224 PRO AAA CB 1 ? +ATOM 1797 C CG . PRO A 1 224 ? 4.167 15.728 10.379 1.000 86.557 0 224 PRO AAA CG 1 ? +ATOM 1798 C CD . PRO A 1 224 ? 5.603 15.558 9.927 1.000 83.100 0 224 PRO AAA CD 1 ? +ATOM 1799 N N . GLY A 1 225 ? 6.344 17.474 13.934 1.000 90.503 0 225 GLY AAA N 1 ? +ATOM 1800 C CA . GLY A 1 225 ? 6.509 17.117 15.335 1.000 94.146 0 225 GLY AAA CA 1 ? +ATOM 1801 C C . GLY A 1 225 ? 5.794 18.089 16.270 1.000 97.068 0 225 GLY AAA C 1 ? +ATOM 1802 O O . GLY A 1 225 ? 5.592 19.252 15.925 1.000 96.099 0 225 GLY AAA O 1 ? +ATOM 1803 N N . THR A 1 226 ? 5.430 17.592 17.460 1.000 101.419 0 226 THR AAA N 1 ? +ATOM 1804 C CA . THR A 1 226 ? 4.757 18.384 18.478 1.000 102.457 0 226 THR AAA CA 1 ? +ATOM 1805 C C . THR A 1 226 ? 5.790 19.047 19.385 1.000 100.465 0 226 THR AAA C 1 ? +ATOM 1806 O O . THR A 1 226 ? 5.728 20.252 19.614 1.000 98.826 0 226 THR AAA O 1 ? +ATOM 1807 C CB . THR A 1 226 ? 3.787 17.522 19.295 1.000 108.017 0 226 THR AAA CB 1 ? +ATOM 1808 O OG1 . THR A 1 226 ? 4.541 16.507 19.959 1.000 110.673 0 226 THR AAA OG1 1 ? +ATOM 1809 C CG2 . THR A 1 226 ? 2.703 16.894 18.445 1.000 109.345 0 226 THR AAA CG2 1 ? +ATOM 1810 N N . ASP A 1 227 ? 6.726 18.244 19.904 1.000 100.828 0 227 ASP AAA N 1 ? +ATOM 1811 C CA . ASP A 1 227 ? 7.789 18.746 20.760 1.000 104.107 0 227 ASP AAA CA 1 ? +ATOM 1812 C C . ASP A 1 227 ? 9.060 17.944 20.476 1.000 107.043 0 227 ASP AAA C 1 ? +ATOM 1813 O O . ASP A 1 227 ? 9.063 17.107 19.576 1.000 106.396 0 227 ASP AAA O 1 ? +ATOM 1814 C CB . ASP A 1 227 ? 7.346 18.700 22.226 1.000 105.965 0 227 ASP AAA CB 1 ? +ATOM 1815 C CG . ASP A 1 227 ? 8.023 19.719 23.128 1.000 105.580 0 227 ASP AAA CG 1 ? +ATOM 1816 O OD1 . ASP A 1 227 ? 8.876 20.481 22.626 1.000 102.647 0 227 ASP AAA OD1 1 ? +ATOM 1817 O OD2 . ASP A 1 227 ? 7.691 19.743 24.329 1.000 106.627 0 227 ASP AAA OD2 1 ? +ATOM 1818 N N . HIS A 1 228 ? 10.135 18.215 21.234 1.000 111.633 0 228 HIS AAA N 1 ? +ATOM 1819 C CA . HIS A 1 228 ? 11.438 17.601 21.001 1.000 116.260 0 228 HIS AAA CA 1 ? +ATOM 1820 C C . HIS A 1 228 ? 11.309 16.083 20.909 1.000 114.194 0 228 HIS AAA C 1 ? +ATOM 1821 O O . HIS A 1 228 ? 11.844 15.466 19.990 1.000 112.448 0 228 HIS AAA O 1 ? +ATOM 1822 C CB . HIS A 1 228 ? 12.456 17.854 22.125 1.000 122.222 0 228 HIS AAA CB 1 ? +ATOM 1823 C CG . HIS A 1 228 ? 12.294 19.096 22.937 1.000 130.670 0 228 HIS AAA CG 1 ? +ATOM 1824 N ND1 . HIS A 1 228 ? 13.047 20.234 22.742 1.000 132.162 0 228 HIS AAA ND1 1 ? +ATOM 1825 C CD2 . HIS A 1 228 ? 11.480 19.361 23.969 1.000 135.752 0 228 HIS AAA CD2 1 ? +ATOM 1826 C CE1 . HIS A 1 228 ? 12.682 21.154 23.624 1.000 133.100 0 228 HIS AAA CE1 1 ? +ATOM 1827 N NE2 . HIS A 1 228 ? 11.733 20.644 24.379 1.000 136.268 0 228 HIS AAA NE2 1 ? +ATOM 1828 N N . ILE A 1 229 ? 10.609 15.502 21.890 1.000 112.879 0 229 ILE AAA N 1 ? +ATOM 1829 C CA . ILE A 1 229 ? 10.527 14.059 22.051 1.000 111.490 0 229 ILE AAA CA 1 ? +ATOM 1830 C C . ILE A 1 229 ? 9.838 13.461 20.825 1.000 105.814 0 229 ILE AAA C 1 ? +ATOM 1831 O O . ILE A 1 229 ? 10.295 12.453 20.289 1.000 104.014 0 229 ILE AAA O 1 ? +ATOM 1832 C CB . ILE A 1 229 ? 9.804 13.700 23.369 1.000 115.719 0 229 ILE AAA CB 1 ? +ATOM 1833 C CG1 . ILE A 1 229 ? 10.460 14.353 24.592 1.000 114.858 0 229 ILE AAA CG1 1 ? +ATOM 1834 C CG2 . ILE A 1 229 ? 9.683 12.192 23.545 1.000 118.222 0 229 ILE AAA CG2 1 ? +ATOM 1835 C CD1 . ILE A 1 229 ? 11.922 14.009 24.784 1.000 113.862 0 229 ILE AAA CD1 1 ? +ATOM 1836 N N . ASP A 1 230 ? 8.749 14.106 20.386 1.000 99.992 0 230 ASP AAA N 1 ? +ATOM 1837 C CA . ASP A 1 230 ? 7.954 13.637 19.262 1.000 97.364 0 230 ASP AAA CA 1 ? +ATOM 1838 C C . ASP A 1 230 ? 8.799 13.665 17.988 1.000 93.174 0 230 ASP AAA C 1 ? +ATOM 1839 O O . ASP A 1 230 ? 8.951 12.640 17.326 1.000 93.195 0 230 ASP AAA O 1 ? +ATOM 1840 C CB . ASP A 1 230 ? 6.673 14.466 19.140 1.000 97.471 0 230 ASP AAA CB 1 ? +ATOM 1841 C CG . ASP A 1 230 ? 5.666 13.927 18.139 1.000 100.234 0 230 ASP AAA CG 1 ? +ATOM 1842 O OD1 . ASP A 1 230 ? 5.347 12.724 18.219 1.000 104.644 0 230 ASP AAA OD1 1 ? +ATOM 1843 O OD2 . ASP A 1 230 ? 5.192 14.718 17.301 1.000 99.421 0 230 ASP AAA OD2 1 ? +ATOM 1844 N N . GLN A 1 231 ? 9.364 14.840 17.675 1.000 89.145 0 231 GLN AAA N 1 ? +ATOM 1845 C CA . GLN A 1 231 ? 10.242 15.039 16.528 1.000 86.133 0 231 GLN AAA CA 1 ? +ATOM 1846 C C . GLN A 1 231 ? 11.205 13.867 16.337 1.000 85.919 0 231 GLN AAA C 1 ? +ATOM 1847 O O . GLN A 1 231 ? 11.441 13.446 15.206 1.000 83.488 0 231 GLN AAA O 1 ? +ATOM 1848 C CB . GLN A 1 231 ? 11.063 16.322 16.688 1.000 84.706 0 231 GLN AAA CB 1 ? +ATOM 1849 C CG . GLN A 1 231 ? 10.508 17.522 15.933 1.000 82.999 0 231 GLN AAA CG 1 ? +ATOM 1850 C CD . GLN A 1 231 ? 10.668 17.376 14.439 1.000 80.204 0 231 GLN AAA CD 1 ? +ATOM 1851 O OE1 . GLN A 1 231 ? 11.776 17.264 13.919 1.000 77.333 0 231 GLN AAA OE1 1 ? +ATOM 1852 N NE2 . GLN A 1 231 ? 9.553 17.381 13.729 1.000 80.640 0 231 GLN AAA NE2 1 ? +ATOM 1853 N N . LEU A 1 232 ? 11.786 13.373 17.438 1.000 86.981 0 232 LEU AAA N 1 ? +ATOM 1854 C CA . LEU A 1 232 ? 12.802 12.335 17.364 1.000 87.665 0 232 LEU AAA CA 1 ? +ATOM 1855 C C . LEU A 1 232 ? 12.162 11.027 16.901 1.000 88.053 0 232 LEU AAA C 1 ? +ATOM 1856 O O . LEU A 1 232 ? 12.730 10.329 16.065 1.000 87.934 0 232 LEU AAA O 1 ? +ATOM 1857 C CB . LEU A 1 232 ? 13.470 12.158 18.734 1.000 91.130 0 232 LEU AAA CB 1 ? +ATOM 1858 C CG . LEU A 1 232 ? 15.002 12.087 18.766 1.000 93.041 0 232 LEU AAA CG 1 ? +ATOM 1859 C CD1 . LEU A 1 232 ? 15.476 10.857 19.527 1.000 96.123 0 232 LEU AAA CD1 1 ? +ATOM 1860 C CD2 . LEU A 1 232 ? 15.636 12.125 17.382 1.000 93.080 0 232 LEU AAA CD2 1 ? +ATOM 1861 N N . LYS A 1 233 ? 10.981 10.713 17.453 1.000 87.756 0 233 LYS AAA N 1 ? +ATOM 1862 C CA . LYS A 1 233 ? 10.228 9.531 17.064 1.000 89.987 0 233 LYS AAA CA 1 ? +ATOM 1863 C C . LYS A 1 233 ? 10.028 9.538 15.553 1.000 86.521 0 233 LYS AAA C 1 ? +ATOM 1864 O O . LYS A 1 233 ? 10.386 8.577 14.875 1.000 86.065 0 233 LYS AAA O 1 ? +ATOM 1865 C CB . LYS A 1 233 ? 8.851 9.480 17.738 1.000 95.835 0 233 LYS AAA CB 1 ? +ATOM 1866 C CG . LYS A 1 233 ? 8.841 9.523 19.260 1.000 100.286 0 233 LYS AAA CG 1 ? +ATOM 1867 C CD . LYS A 1 233 ? 7.453 9.726 19.835 1.000 103.831 0 233 LYS AAA CD 1 ? +ATOM 1868 C CE . LYS A 1 233 ? 7.458 10.255 21.253 1.000 105.118 0 233 LYS AAA CE 1 ? +ATOM 1869 N NZ . LYS A 1 233 ? 8.149 9.334 22.186 1.000 107.432 0 233 LYS AAA NZ 1 ? +ATOM 1870 N N . LEU A 1 234 ? 9.452 10.642 15.054 1.000 83.123 0 234 LEU AAA N 1 ? +ATOM 1871 C CA . LEU A 1 234 ? 9.184 10.828 13.636 1.000 81.848 0 234 LEU AAA CA 1 ? +ATOM 1872 C C . LEU A 1 234 ? 10.450 10.548 12.831 1.000 81.528 0 234 LEU AAA C 1 ? +ATOM 1873 O O . LEU A 1 234 ? 10.423 9.786 11.865 1.000 82.699 0 234 LEU AAA O 1 ? +ATOM 1874 C CB . LEU A 1 234 ? 8.692 12.259 13.389 1.000 81.033 0 234 LEU AAA CB 1 ? +ATOM 1875 C CG . LEU A 1 234 ? 7.203 12.507 13.639 1.000 84.354 0 234 LEU AAA CG 1 ? +ATOM 1876 C CD1 . LEU A 1 234 ? 6.943 12.966 15.066 1.000 86.219 0 234 LEU AAA CD1 1 ? +ATOM 1877 C CD2 . LEU A 1 234 ? 6.646 13.520 12.650 1.000 82.467 0 234 LEU AAA CD2 1 ? +ATOM 1878 N N . ILE A 1 235 ? 11.555 11.165 13.261 1.000 81.649 0 235 ILE AAA N 1 ? +ATOM 1879 C CA . ILE A 1 235 ? 12.823 11.082 12.557 1.000 81.251 0 235 ILE AAA CA 1 ? +ATOM 1880 C C . ILE A 1 235 ? 13.331 9.641 12.564 1.000 83.373 0 235 ILE AAA C 1 ? +ATOM 1881 O O . ILE A 1 235 ? 13.830 9.168 11.546 1.000 83.780 0 235 ILE AAA O 1 ? +ATOM 1882 C CB . ILE A 1 235 ? 13.832 12.082 13.158 1.000 81.305 0 235 ILE AAA CB 1 ? +ATOM 1883 C CG1 . ILE A 1 235 ? 13.476 13.517 12.754 1.000 78.590 0 235 ILE AAA CG1 1 ? +ATOM 1884 C CG2 . ILE A 1 235 ? 15.261 11.726 12.772 1.000 81.734 0 235 ILE AAA CG2 1 ? +ATOM 1885 C CD1 . ILE A 1 235 ? 14.242 14.588 13.498 1.000 78.875 0 235 ILE AAA CD1 1 ? +ATOM 1886 N N . LEU A 1 236 ? 13.188 8.943 13.698 1.000 87.327 0 236 LEU AAA N 1 ? +ATOM 1887 C CA . LEU A 1 236 ? 13.718 7.592 13.831 1.000 90.093 0 236 LEU AAA CA 1 ? +ATOM 1888 C C . LEU A 1 236 ? 12.806 6.566 13.160 1.000 90.901 0 236 LEU AAA C 1 ? +ATOM 1889 O O . LEU A 1 236 ? 13.268 5.485 12.802 1.000 89.234 0 236 LEU AAA O 1 ? +ATOM 1890 C CB . LEU A 1 236 ? 13.930 7.248 15.310 1.000 93.246 0 236 LEU AAA CB 1 ? +ATOM 1891 C CG . LEU A 1 236 ? 15.329 7.542 15.851 1.000 93.328 0 236 LEU AAA CG 1 ? +ATOM 1892 C CD1 . LEU A 1 236 ? 15.464 9.001 16.242 1.000 89.823 0 236 LEU AAA CD1 1 ? +ATOM 1893 C CD2 . LEU A 1 236 ? 15.663 6.637 17.029 1.000 97.601 0 236 LEU AAA CD2 1 ? +ATOM 1894 N N . ARG A 1 237 ? 11.519 6.894 12.994 1.000 93.643 0 237 ARG AAA N 1 ? +ATOM 1895 C CA . ARG A 1 237 ? 10.607 5.999 12.298 1.000 98.003 0 237 ARG AAA CA 1 ? +ATOM 1896 C C . ARG A 1 237 ? 11.084 5.802 10.860 1.000 98.623 0 237 ARG AAA C 1 ? +ATOM 1897 O O . ARG A 1 237 ? 11.091 4.678 10.361 1.000 100.570 0 237 ARG AAA O 1 ? +ATOM 1898 C CB . ARG A 1 237 ? 9.166 6.518 12.354 1.000 99.605 0 237 ARG AAA CB 1 ? +ATOM 1899 C CG . ARG A 1 237 ? 8.213 5.803 11.404 1.000 101.871 0 237 ARG AAA CG 1 ? +ATOM 1900 C CD . ARG A 1 237 ? 6.806 5.632 11.947 1.000 104.061 0 237 ARG AAA CD 1 ? +ATOM 1901 N NE . ARG A 1 237 ? 6.282 6.833 12.586 1.000 104.509 0 237 ARG AAA NE 1 ? +ATOM 1902 C CZ . ARG A 1 237 ? 6.053 6.972 13.891 1.000 107.879 0 237 ARG AAA CZ 1 ? +ATOM 1903 N NH1 . ARG A 1 237 ? 5.460 8.065 14.341 1.000 109.083 0 237 ARG AAA NH1 1 ? +ATOM 1904 N NH2 . ARG A 1 237 ? 6.391 6.019 14.745 1.000 111.077 0 237 ARG AAA NH2 1 ? +ATOM 1905 N N . LEU A 1 238 ? 11.489 6.899 10.208 1.000 97.734 0 238 LEU AAA N 1 ? +ATOM 1906 C CA . LEU A 1 238 ? 11.961 6.848 8.833 1.000 98.310 0 238 LEU AAA CA 1 ? +ATOM 1907 C C . LEU A 1 238 ? 13.413 6.375 8.789 1.000 100.706 0 238 LEU AAA C 1 ? +ATOM 1908 O O . LEU A 1 238 ? 13.731 5.430 8.069 1.000 103.410 0 238 LEU AAA O 1 ? +ATOM 1909 C CB . LEU A 1 238 ? 11.812 8.233 8.194 1.000 96.286 0 238 LEU AAA CB 1 ? +ATOM 1910 C CG . LEU A 1 238 ? 12.425 8.390 6.801 1.000 95.229 0 238 LEU AAA CG 1 ? +ATOM 1911 C CD1 . LEU A 1 238 ? 11.685 7.546 5.777 1.000 96.475 0 238 LEU AAA CD1 1 ? +ATOM 1912 C CD2 . LEU A 1 238 ? 12.429 9.849 6.375 1.000 94.091 0 238 LEU AAA CD2 1 ? +ATOM 1913 N N . VAL A 1 239 ? 14.284 7.047 9.555 1.000 101.252 0 239 VAL AAA N 1 ? +ATOM 1914 C CA . VAL A 1 239 ? 15.725 6.866 9.450 1.000 102.548 0 239 VAL AAA CA 1 ? +ATOM 1915 C C . VAL A 1 239 ? 16.133 5.504 10.010 1.000 107.387 0 239 VAL AAA C 1 ? +ATOM 1916 O O . VAL A 1 239 ? 16.973 4.823 9.428 1.000 109.267 0 239 VAL AAA O 1 ? +ATOM 1917 C CB . VAL A 1 239 ? 16.486 8.000 10.165 1.000 101.459 0 239 VAL AAA CB 1 ? +ATOM 1918 C CG1 . VAL A 1 239 ? 17.980 7.720 10.245 1.000 101.017 0 239 VAL AAA CG1 1 ? +ATOM 1919 C CG2 . VAL A 1 239 ? 16.233 9.349 9.509 1.000 100.570 0 239 VAL AAA CG2 1 ? +ATOM 1920 N N . GLY A 1 240 ? 15.558 5.134 11.158 1.000 110.304 0 240 GLY AAA N 1 ? +ATOM 1921 C CA . GLY A 1 240 ? 15.972 3.940 11.875 1.000 113.066 0 240 GLY AAA CA 1 ? +ATOM 1922 C C . GLY A 1 240 ? 16.978 4.277 12.973 1.000 115.377 0 240 GLY AAA C 1 ? +ATOM 1923 O O . GLY A 1 240 ? 17.744 5.229 12.844 1.000 116.259 0 240 GLY AAA O 1 ? +ATOM 1924 N N . THR A 1 241 ? 16.959 3.470 14.041 1.000 119.656 0 241 THR AAA N 1 ? +ATOM 1925 C CA . THR A 1 241 ? 17.722 3.719 15.255 1.000 119.004 0 241 THR AAA CA 1 ? +ATOM 1926 C C . THR A 1 241 ? 19.221 3.750 14.942 1.000 115.419 0 241 THR AAA C 1 ? +ATOM 1927 O O . THR A 1 241 ? 19.677 3.045 14.043 1.000 113.383 0 241 THR AAA O 1 ? +ATOM 1928 C CB . THR A 1 241 ? 17.358 2.671 16.318 1.000 122.333 0 241 THR AAA CB 1 ? +ATOM 1929 O OG1 . THR A 1 241 ? 17.929 3.042 17.572 1.000 123.576 0 241 THR AAA OG1 1 ? +ATOM 1930 C CG2 . THR A 1 241 ? 17.810 1.273 15.952 1.000 123.433 0 241 THR AAA CG2 1 ? +ATOM 1931 N N . PRO A 1 242 ? 20.031 4.570 15.658 1.000 112.563 0 242 PRO AAA N 1 ? +ATOM 1932 C CA . PRO A 1 242 ? 21.481 4.624 15.439 1.000 112.544 0 242 PRO AAA CA 1 ? +ATOM 1933 C C . PRO A 1 242 ? 22.211 3.287 15.572 1.000 114.945 0 242 PRO AAA C 1 ? +ATOM 1934 O O . PRO A 1 242 ? 21.719 2.368 16.223 1.000 116.668 0 242 PRO AAA O 1 ? +ATOM 1935 C CB . PRO A 1 242 ? 21.984 5.566 16.547 1.000 111.595 0 242 PRO AAA CB 1 ? +ATOM 1936 C CG . PRO A 1 242 ? 20.790 6.431 16.877 1.000 110.265 0 242 PRO AAA CG 1 ? +ATOM 1937 C CD . PRO A 1 242 ? 19.591 5.526 16.689 1.000 111.422 0 242 PRO AAA CD 1 ? +ATOM 1938 N N . GLY A 1 243 ? 23.396 3.205 14.952 1.000 114.860 0 243 GLY AAA N 1 ? +ATOM 1939 C CA . GLY A 1 243 ? 24.249 2.029 15.027 1.000 116.203 0 243 GLY AAA CA 1 ? +ATOM 1940 C C . GLY A 1 243 ? 25.402 2.227 16.009 1.000 117.411 0 243 GLY AAA C 1 ? +ATOM 1941 O O . GLY A 1 243 ? 25.658 3.343 16.451 1.000 116.429 0 243 GLY AAA O 1 ? +ATOM 1942 N N . ALA A 1 244 ? 26.112 1.133 16.313 1.000 119.779 0 244 ALA AAA N 1 ? +ATOM 1943 C CA . ALA A 1 244 ? 27.158 1.132 17.325 1.000 122.197 0 244 ALA AAA CA 1 ? +ATOM 1944 C C . ALA A 1 244 ? 28.320 2.036 16.917 1.000 123.055 0 244 ALA AAA C 1 ? +ATOM 1945 O O . ALA A 1 244 ? 29.046 2.525 17.780 1.000 122.684 0 244 ALA AAA O 1 ? +ATOM 1946 C CB . ALA A 1 244 ? 27.630 -0.279 17.577 1.000 124.747 0 244 ALA AAA CB 1 ? +ATOM 1947 N N . GLU A 1 245 ? 28.503 2.235 15.604 1.000 125.384 0 245 GLU AAA N 1 ? +ATOM 1948 C CA . GLU A 1 245 ? 29.460 3.208 15.097 1.000 125.579 0 245 GLU AAA CA 1 ? +ATOM 1949 C C . GLU A 1 245 ? 29.077 4.610 15.567 1.000 123.472 0 245 GLU AAA C 1 ? +ATOM 1950 O O . GLU A 1 245 ? 29.941 5.392 15.957 1.000 120.564 0 245 GLU AAA O 1 ? +ATOM 1951 C CB . GLU A 1 245 ? 29.527 3.183 13.568 1.000 123.729 0 245 GLU AAA CB 1 ? +ATOM 1952 C CG . GLU A 1 245 ? 30.419 2.092 13.002 1.000 123.196 0 245 GLU AAA CG 1 ? +ATOM 1953 C CD . GLU A 1 245 ? 30.776 2.289 11.538 1.000 121.007 0 245 GLU AAA CD 1 ? +ATOM 1954 O OE1 . GLU A 1 245 ? 31.386 3.327 11.212 1.000 117.081 0 245 GLU AAA OE1 1 ? +ATOM 1955 O OE2 . GLU A 1 245 ? 30.439 1.410 10.725 1.000 120.892 0 245 GLU AAA OE2 1 ? +ATOM 1956 N N . LEU A 1 246 ? 27.776 4.918 15.511 1.000 124.280 0 246 LEU AAA N 1 ? +ATOM 1957 C CA . LEU A 1 246 ? 27.269 6.228 15.886 1.000 124.453 0 246 LEU AAA CA 1 ? +ATOM 1958 C C . LEU A 1 246 ? 27.295 6.392 17.404 1.000 125.207 0 246 LEU AAA C 1 ? +ATOM 1959 O O . LEU A 1 246 ? 27.673 7.452 17.897 1.000 125.209 0 246 LEU AAA O 1 ? +ATOM 1960 C CB . LEU A 1 246 ? 25.849 6.410 15.337 1.000 124.509 0 246 LEU AAA CB 1 ? +ATOM 1961 C CG . LEU A 1 246 ? 25.752 6.842 13.875 1.000 122.764 0 246 LEU AAA CG 1 ? +ATOM 1962 C CD1 . LEU A 1 246 ? 26.562 8.107 13.628 1.000 120.467 0 246 LEU AAA CD1 1 ? +ATOM 1963 C CD2 . LEU A 1 246 ? 26.199 5.727 12.939 1.000 124.326 0 246 LEU AAA CD2 1 ? +ATOM 1964 N N . LEU A 1 247 ? 26.892 5.343 18.134 1.000 126.447 0 247 LEU AAA N 1 ? +ATOM 1965 C CA . LEU A 1 247 ? 26.857 5.394 19.590 1.000 126.977 0 247 LEU AAA CA 1 ? +ATOM 1966 C C . LEU A 1 247 ? 28.221 5.815 20.143 1.000 125.275 0 247 LEU AAA C 1 ? +ATOM 1967 O O . LEU A 1 247 ? 28.282 6.538 21.134 1.000 123.717 0 247 LEU AAA O 1 ? +ATOM 1968 C CB . LEU A 1 247 ? 26.419 4.035 20.155 1.000 128.566 0 247 LEU AAA CB 1 ? +ATOM 1969 C CG . LEU A 1 247 ? 24.911 3.845 20.344 1.000 127.614 0 247 LEU AAA CG 1 ? +ATOM 1970 C CD1 . LEU A 1 247 ? 24.266 3.215 19.121 1.000 126.768 0 247 LEU AAA CD1 1 ? +ATOM 1971 C CD2 . LEU A 1 247 ? 24.614 3.016 21.585 1.000 129.619 0 247 LEU AAA CD2 1 ? +ATOM 1972 N N . LYS A 1 248 ? 29.304 5.373 19.489 1.000 124.118 0 248 LYS AAA N 1 ? +ATOM 1973 C CA . LYS A 1 248 ? 30.661 5.675 19.924 1.000 124.676 0 248 LYS AAA CA 1 ? +ATOM 1974 C C . LYS A 1 248 ? 31.051 7.103 19.542 1.000 123.000 0 248 LYS AAA C 1 ? +ATOM 1975 O O . LYS A 1 248 ? 31.800 7.750 20.271 1.000 124.819 0 248 LYS AAA O 1 ? +ATOM 1976 C CB . LYS A 1 248 ? 31.638 4.657 19.328 1.000 124.500 0 248 LYS AAA CB 1 ? +ATOM 1977 C CG . LYS A 1 248 ? 31.467 3.236 19.848 1.000 126.635 0 248 LYS AAA CG 1 ? +ATOM 1978 C CD . LYS A 1 248 ? 32.088 2.176 18.968 1.000 126.139 0 248 LYS AAA CD 1 ? +ATOM 1979 C CE . LYS A 1 248 ? 31.737 0.774 19.419 1.000 128.214 0 248 LYS AAA CE 1 ? +ATOM 1980 N NZ . LYS A 1 248 ? 32.194 -0.247 18.447 1.000 129.064 0 248 LYS AAA NZ 1 ? +ATOM 1981 N N . LYS A 1 249 ? 30.557 7.580 18.392 1.000 121.828 0 249 LYS AAA N 1 ? +ATOM 1982 C CA . LYS A 1 249 ? 30.822 8.936 17.931 1.000 120.239 0 249 LYS AAA CA 1 ? +ATOM 1983 C C . LYS A 1 249 ? 30.177 9.967 18.858 1.000 115.377 0 249 LYS AAA C 1 ? +ATOM 1984 O O . LYS A 1 249 ? 30.724 11.053 19.044 1.000 111.500 0 249 LYS AAA O 1 ? +ATOM 1985 C CB . LYS A 1 249 ? 30.297 9.149 16.508 1.000 122.321 0 249 LYS AAA CB 1 ? +ATOM 1986 C CG . LYS A 1 249 ? 31.275 8.843 15.380 1.000 122.139 0 249 LYS AAA CG 1 ? +ATOM 1987 C CD . LYS A 1 249 ? 30.841 9.442 14.053 1.000 120.642 0 249 LYS AAA CD 1 ? +ATOM 1988 C CE . LYS A 1 249 ? 30.935 10.956 14.022 1.000 118.692 0 249 LYS AAA CE 1 ? +ATOM 1989 N NZ . LYS A 1 249 ? 29.939 11.557 13.102 1.000 115.836 0 249 LYS AAA NZ 1 ? +ATOM 1990 N N . ILE A 1 250 ? 29.003 9.630 19.409 1.000 114.302 0 250 ILE AAA N 1 ? +ATOM 1991 C CA . ILE A 1 250 ? 28.256 10.536 20.269 1.000 113.505 0 250 ILE AAA CA 1 ? +ATOM 1992 C C . ILE A 1 250 ? 28.965 10.627 21.620 1.000 113.693 0 250 ILE AAA C 1 ? +ATOM 1993 O O . ILE A 1 250 ? 28.948 9.675 22.398 1.000 114.670 0 250 ILE AAA O 1 ? +ATOM 1994 C CB . ILE A 1 250 ? 26.790 10.074 20.406 1.000 115.887 0 250 ILE AAA CB 1 ? +ATOM 1995 C CG1 . ILE A 1 250 ? 26.089 10.014 19.045 1.000 116.041 0 250 ILE AAA CG1 1 ? +ATOM 1996 C CG2 . ILE A 1 250 ? 26.035 10.962 21.385 1.000 116.443 0 250 ILE AAA CG2 1 ? +ATOM 1997 C CD1 . ILE A 1 250 ? 24.813 9.207 19.035 1.000 117.995 0 250 ILE AAA CD1 1 ? +ATOM 1998 N N . SER A 1 251 ? 29.571 11.791 21.889 1.000 112.041 0 251 SER AAA N 1 ? +ATOM 1999 C CA . SER A 1 251 ? 30.429 11.984 23.049 1.000 112.562 0 251 SER AAA CA 1 ? +ATOM 2000 C C . SER A 1 251 ? 29.599 12.167 24.320 1.000 113.380 0 251 SER AAA C 1 ? +ATOM 2001 O O . SER A 1 251 ? 30.045 11.799 25.404 1.000 115.795 0 251 SER AAA O 1 ? +ATOM 2002 C CB . SER A 1 251 ? 31.355 13.151 22.835 1.000 110.741 0 251 SER AAA CB 1 ? +ATOM 2003 O OG . SER A 1 251 ? 32.021 13.041 21.585 1.000 110.525 0 251 SER AAA OG 1 ? +ATOM 2004 N N . SER A 1 252 ? 28.405 12.755 24.175 1.000 112.204 0 252 SER AAA N 1 ? +ATOM 2005 C CA . SER A 1 252 ? 27.479 12.938 25.282 1.000 114.131 0 252 SER AAA CA 1 ? +ATOM 2006 C C . SER A 1 252 ? 26.979 11.583 25.779 1.000 120.192 0 252 SER AAA C 1 ? +ATOM 2007 O O . SER A 1 252 ? 26.312 10.863 25.039 1.000 125.525 0 252 SER AAA O 1 ? +ATOM 2008 C CB . SER A 1 252 ? 26.329 13.824 24.870 1.000 112.261 0 252 SER AAA CB 1 ? +ATOM 2009 O OG . SER A 1 252 ? 25.330 13.870 25.879 1.000 111.334 0 252 SER AAA OG 1 ? +ATOM 2010 N N . GLU A 1 253 ? 27.299 11.254 27.037 1.000 121.360 0 253 GLU AAA N 1 ? +ATOM 2011 C CA . GLU A 1 253 ? 26.906 9.990 27.641 1.000 123.326 0 253 GLU AAA CA 1 ? +ATOM 2012 C C . GLU A 1 253 ? 25.473 10.081 28.167 1.000 121.563 0 253 GLU AAA C 1 ? +ATOM 2013 O O . GLU A 1 253 ? 24.819 9.058 28.362 1.000 122.116 0 253 GLU AAA O 1 ? +ATOM 2014 C CB . GLU A 1 253 ? 27.891 9.614 28.753 1.000 128.293 0 253 GLU AAA CB 1 ? +ATOM 2015 C CG . GLU A 1 253 ? 27.744 8.189 29.274 1.000 131.569 0 253 GLU AAA CG 1 ? +ATOM 2016 C CD . GLU A 1 253 ? 28.104 7.073 28.303 1.000 132.840 0 253 GLU AAA CD 1 ? +ATOM 2017 O OE1 . GLU A 1 253 ? 28.430 7.372 27.134 1.000 131.181 0 253 GLU AAA OE1 1 ? +ATOM 2018 O OE2 . GLU A 1 253 ? 28.065 5.899 28.724 1.000 135.108 0 253 GLU AAA OE2 1 ? +ATOM 2019 N N . SER A 1 254 ? 24.990 11.307 28.402 1.000 119.071 0 254 SER AAA N 1 ? +ATOM 2020 C CA . SER A 1 254 ? 23.611 11.526 28.810 1.000 119.868 0 254 SER AAA CA 1 ? +ATOM 2021 C C . SER A 1 254 ? 22.654 11.107 27.694 1.000 121.838 0 254 SER AAA C 1 ? +ATOM 2022 O O . SER A 1 254 ? 21.608 10.520 27.963 1.000 122.294 0 254 SER AAA O 1 ? +ATOM 2023 C CB . SER A 1 254 ? 23.390 12.962 29.210 1.000 117.261 0 254 SER AAA CB 1 ? +ATOM 2024 O OG . SER A 1 254 ? 23.777 13.844 28.167 1.000 114.320 0 254 SER AAA OG 1 ? +ATOM 2025 N N . ALA A 1 255 ? 23.027 11.413 26.444 1.000 122.116 0 255 ALA AAA N 1 ? +ATOM 2026 C CA . ALA A 1 255 ? 22.217 11.085 25.281 1.000 121.636 0 255 ALA AAA CA 1 ? +ATOM 2027 C C . ALA A 1 255 ? 22.053 9.572 25.154 1.000 125.006 0 255 ALA AAA C 1 ? +ATOM 2028 O O . ALA A 1 255 ? 20.992 9.103 24.750 1.000 123.648 0 255 ALA AAA O 1 ? +ATOM 2029 C CB . ALA A 1 255 ? 22.843 11.673 24.040 1.000 119.953 0 255 ALA AAA CB 1 ? +ATOM 2030 N N . ARG A 1 256 ? 23.111 8.826 25.502 1.000 131.313 0 256 ARG AAA N 1 ? +ATOM 2031 C CA . ARG A 1 256 ? 23.113 7.370 25.442 1.000 136.109 0 256 ARG AAA CA 1 ? +ATOM 2032 C C . ARG A 1 256 ? 21.918 6.802 26.202 1.000 135.292 0 256 ARG AAA C 1 ? +ATOM 2033 O O . ARG A 1 256 ? 21.231 5.918 25.696 1.000 134.887 0 256 ARG AAA O 1 ? +ATOM 2034 C CB . ARG A 1 256 ? 24.415 6.796 26.014 1.000 142.883 0 256 ARG AAA CB 1 ? +ATOM 2035 C CG . ARG A 1 256 ? 25.490 6.481 24.983 1.000 147.568 0 256 ARG AAA CG 1 ? +ATOM 2036 C CD . ARG A 1 256 ? 26.098 7.688 24.287 1.000 149.290 0 256 ARG AAA CD 1 ? +ATOM 2037 N NE . ARG A 1 256 ? 25.146 8.468 23.504 1.000 152.202 0 256 ARG AAA NE 1 ? +ATOM 2038 C CZ . ARG A 1 256 ? 24.447 8.015 22.465 1.000 156.128 0 256 ARG AAA CZ 1 ? +ATOM 2039 N NH1 . ARG A 1 256 ? 23.512 8.774 21.921 1.000 157.474 0 256 ARG AAA NH1 1 ? +ATOM 2040 N NH2 . ARG A 1 256 ? 24.644 6.794 21.994 1.000 157.238 0 256 ARG AAA NH2 1 ? +ATOM 2041 N N . ASN A 1 257 ? 21.692 7.318 27.416 1.000 135.193 0 257 ASN AAA N 1 ? +ATOM 2042 C CA . ASN A 1 257 ? 20.628 6.839 28.285 1.000 136.360 0 257 ASN AAA CA 1 ? +ATOM 2043 C C . ASN A 1 257 ? 19.300 6.823 27.533 1.000 135.926 0 257 ASN AAA C 1 ? +ATOM 2044 O O . ASN A 1 257 ? 18.544 5.859 27.627 1.000 137.942 0 257 ASN AAA O 1 ? +ATOM 2045 C CB . ASN A 1 257 ? 20.504 7.685 29.556 1.000 135.124 0 257 ASN AAA CB 1 ? +ATOM 2046 C CG . ASN A 1 257 ? 21.755 7.661 30.408 1.000 134.301 0 257 ASN AAA CG 1 ? +ATOM 2047 O OD1 . ASN A 1 257 ? 22.355 8.702 30.662 1.000 132.965 0 257 ASN AAA OD1 1 ? +ATOM 2048 N ND2 . ASN A 1 257 ? 22.159 6.480 30.849 1.000 135.745 0 257 ASN AAA ND2 1 ? +ATOM 2049 N N . TYR A 1 258 ? 19.033 7.896 26.781 1.000 134.216 0 258 TYR AAA N 1 ? +ATOM 2050 C CA . TYR A 1 258 ? 17.758 8.073 26.107 1.000 133.757 0 258 TYR AAA CA 1 ? +ATOM 2051 C C . TYR A 1 258 ? 17.620 7.088 24.946 1.000 132.530 0 258 TYR AAA C 1 ? +ATOM 2052 O O . TYR A 1 258 ? 16.592 6.428 24.825 1.000 133.378 0 258 TYR AAA O 1 ? +ATOM 2053 C CB . TYR A 1 258 ? 17.614 9.526 25.645 1.000 132.672 0 258 TYR AAA CB 1 ? +ATOM 2054 C CG . TYR A 1 258 ? 16.291 9.858 25.003 1.000 133.040 0 258 TYR AAA CG 1 ? +ATOM 2055 C CD1 . TYR A 1 258 ? 15.093 9.548 25.628 1.000 135.009 0 258 TYR AAA CD1 1 ? +ATOM 2056 C CD2 . TYR A 1 258 ? 16.235 10.497 23.775 1.000 130.814 0 258 TYR AAA CD2 1 ? +ATOM 2057 C CE1 . TYR A 1 258 ? 13.874 9.853 25.046 1.000 135.481 0 258 TYR AAA CE1 1 ? +ATOM 2058 C CE2 . TYR A 1 258 ? 15.025 10.811 23.180 1.000 131.061 0 258 TYR AAA CE2 1 ? +ATOM 2059 C CZ . TYR A 1 258 ? 13.840 10.488 23.817 1.000 134.239 0 258 TYR AAA CZ 1 ? +ATOM 2060 O OH . TYR A 1 258 ? 12.639 10.797 23.231 1.000 137.806 0 258 TYR AAA OH 1 ? +ATOM 2061 N N . ILE A 1 259 ? 18.661 6.990 24.106 1.000 129.859 0 259 ILE AAA N 1 ? +ATOM 2062 C CA . ILE A 1 259 ? 18.608 6.208 22.876 1.000 129.144 0 259 ILE AAA CA 1 ? +ATOM 2063 C C . ILE A 1 259 ? 18.367 4.730 23.191 1.000 129.390 0 259 ILE AAA C 1 ? +ATOM 2064 O O . ILE A 1 259 ? 17.564 4.080 22.523 1.000 129.689 0 259 ILE AAA O 1 ? +ATOM 2065 C CB . ILE A 1 259 ? 19.882 6.424 22.027 1.000 128.166 0 259 ILE AAA CB 1 ? +ATOM 2066 C CG1 . ILE A 1 259 ? 19.759 7.651 21.118 1.000 124.421 0 259 ILE AAA CG1 1 ? +ATOM 2067 C CG2 . ILE A 1 259 ? 20.233 5.185 21.214 1.000 129.539 0 259 ILE AAA CG2 1 ? +ATOM 2068 C CD1 . ILE A 1 259 ? 19.780 8.975 21.845 1.000 124.948 0 259 ILE AAA CD1 1 ? +ATOM 2069 N N . GLN A 1 260 ? 19.066 4.205 24.204 1.000 129.062 0 260 GLN AAA N 1 ? +ATOM 2070 C CA . GLN A 1 260 ? 19.010 2.787 24.532 1.000 129.752 0 260 GLN AAA CA 1 ? +ATOM 2071 C C . GLN A 1 260 ? 17.763 2.462 25.356 1.000 132.421 0 260 GLN AAA C 1 ? +ATOM 2072 O O . GLN A 1 260 ? 17.463 1.289 25.575 1.000 133.755 0 260 GLN AAA O 1 ? +ATOM 2073 C CB . GLN A 1 260 ? 20.276 2.376 25.283 1.000 129.536 0 260 GLN AAA CB 1 ? +ATOM 2074 C CG . GLN A 1 260 ? 21.538 2.476 24.440 1.000 127.470 0 260 GLN AAA CG 1 ? +ATOM 2075 C CD . GLN A 1 260 ? 22.778 2.158 25.239 1.000 129.278 0 260 GLN AAA CD 1 ? +ATOM 2076 O OE1 . GLN A 1 260 ? 23.143 2.882 26.162 1.000 129.204 0 260 GLN AAA OE1 1 ? +ATOM 2077 N NE2 . GLN A 1 260 ? 23.442 1.068 24.887 1.000 130.804 0 260 GLN AAA NE2 1 ? +ATOM 2078 N N . SER A 1 261 ? 17.057 3.499 25.826 1.000 132.548 0 261 SER AAA N 1 ? +ATOM 2079 C CA . SER A 1 261 ? 15.801 3.331 26.542 1.000 132.978 0 261 SER AAA CA 1 ? +ATOM 2080 C C . SER A 1 261 ? 14.623 3.306 25.569 1.000 129.936 0 261 SER AAA C 1 ? +ATOM 2081 O O . SER A 1 261 ? 13.522 2.910 25.947 1.000 131.105 0 261 SER AAA O 1 ? +ATOM 2082 C CB . SER A 1 261 ? 15.622 4.412 27.580 1.000 132.733 0 261 SER AAA CB 1 ? +ATOM 2083 O OG . SER A 1 261 ? 15.504 5.691 26.972 1.000 127.810 0 261 SER AAA OG 1 ? +ATOM 2084 N N . LEU A 1 262 ? 14.857 3.740 24.323 1.000 125.313 0 262 LEU AAA N 1 ? +ATOM 2085 C CA . LEU A 1 262 ? 13.815 3.774 23.308 1.000 122.849 0 262 LEU AAA CA 1 ? +ATOM 2086 C C . LEU A 1 262 ? 13.707 2.410 22.635 1.000 126.282 0 262 LEU AAA C 1 ? +ATOM 2087 O O . LEU A 1 262 ? 14.615 1.587 22.739 1.000 126.767 0 262 LEU AAA O 1 ? +ATOM 2088 C CB . LEU A 1 262 ? 14.139 4.868 22.285 1.000 115.554 0 262 LEU AAA CB 1 ? +ATOM 2089 C CG . LEU A 1 262 ? 14.082 6.304 22.807 1.000 111.646 0 262 LEU AAA CG 1 ? +ATOM 2090 C CD1 . LEU A 1 262 ? 14.295 7.297 21.675 1.000 108.239 0 262 LEU AAA CD1 1 ? +ATOM 2091 C CD2 . LEU A 1 262 ? 12.764 6.587 23.515 1.000 112.342 0 262 LEU AAA CD2 1 ? +ATOM 2092 N N . ALA A 1 263 ? 12.575 2.192 21.955 1.000 127.857 0 263 ALA AAA N 1 ? +ATOM 2093 C CA . ALA A 1 263 ? 12.352 0.987 21.174 1.000 128.268 0 263 ALA AAA CA 1 ? +ATOM 2094 C C . ALA A 1 263 ? 13.156 1.075 19.880 1.000 125.902 0 263 ALA AAA C 1 ? +ATOM 2095 O O . ALA A 1 263 ? 13.148 2.107 19.211 1.000 119.341 0 263 ALA AAA O 1 ? +ATOM 2096 C CB . ALA A 1 263 ? 10.878 0.814 20.898 1.000 128.219 0 263 ALA AAA CB 1 ? +ATOM 2097 N N . GLN A 1 264 ? 13.848 -0.022 19.546 1.000 129.657 0 264 GLN AAA N 1 ? +ATOM 2098 C CA . GLN A 1 264 ? 14.672 -0.101 18.350 1.000 128.623 0 264 GLN AAA CA 1 ? +ATOM 2099 C C . GLN A 1 264 ? 13.766 -0.297 17.136 1.000 127.229 0 264 GLN AAA C 1 ? +ATOM 2100 O O . GLN A 1 264 ? 12.834 -1.097 17.174 1.000 125.328 0 264 GLN AAA O 1 ? +ATOM 2101 C CB . GLN A 1 264 ? 15.684 -1.245 18.469 1.000 130.203 0 264 GLN AAA CB 1 ? +ATOM 2102 C CG . GLN A 1 264 ? 16.612 -1.133 19.673 1.000 131.286 0 264 GLN AAA CG 1 ? +ATOM 2103 C CD . GLN A 1 264 ? 17.605 -0.002 19.549 1.000 130.975 0 264 GLN AAA CD 1 ? +ATOM 2104 O OE1 . GLN A 1 264 ? 18.537 -0.061 18.750 1.000 130.282 0 264 GLN AAA OE1 1 ? +ATOM 2105 N NE2 . GLN A 1 264 ? 17.430 1.032 20.358 1.000 131.769 0 264 GLN AAA NE2 1 ? +ATOM 2106 N N . MET A 1 265 ? 14.055 0.447 16.063 1.000 127.080 0 265 MET AAA N 1 ? +ATOM 2107 C CA . MET A 1 265 ? 13.259 0.406 14.847 1.000 126.287 0 265 MET AAA CA 1 ? +ATOM 2108 C C . MET A 1 265 ? 14.201 0.409 13.645 1.000 122.991 0 265 MET AAA C 1 ? +ATOM 2109 O O . MET A 1 265 ? 15.116 1.226 13.581 1.000 119.586 0 265 MET AAA O 1 ? +ATOM 2110 C CB . MET A 1 265 ? 12.292 1.595 14.769 1.000 125.547 0 265 MET AAA CB 1 ? +ATOM 2111 C CG . MET A 1 265 ? 12.650 2.756 15.689 1.000 124.746 0 265 MET AAA CG 1 ? +ATOM 2112 S SD . MET A 1 265 ? 11.339 4.003 15.793 1.000 124.339 0 265 MET AAA SD 1 ? +ATOM 2113 C CE . MET A 1 265 ? 10.412 3.397 17.204 1.000 125.409 0 265 MET AAA CE 1 ? +ATOM 2114 N N . PRO A 1 266 ? 14.025 -0.516 12.672 1.000 123.427 0 266 PRO AAA N 1 ? +ATOM 2115 C CA . PRO A 1 266 ? 14.910 -0.592 11.508 1.000 121.814 0 266 PRO AAA CA 1 ? +ATOM 2116 C C . PRO A 1 266 ? 14.649 0.515 10.489 1.000 120.454 0 266 PRO AAA C 1 ? +ATOM 2117 O O . PRO A 1 266 ? 13.662 1.241 10.598 1.000 120.212 0 266 PRO AAA O 1 ? +ATOM 2118 C CB . PRO A 1 266 ? 14.587 -1.972 10.917 1.000 123.093 0 266 PRO AAA CB 1 ? +ATOM 2119 C CG . PRO A 1 266 ? 13.138 -2.201 11.287 1.000 124.980 0 266 PRO AAA CG 1 ? +ATOM 2120 C CD . PRO A 1 266 ? 12.973 -1.545 12.643 1.000 125.766 0 266 PRO AAA CD 1 ? +ATOM 2121 N N . LYS A 1 267 ? 15.549 0.620 9.501 1.000 121.154 0 267 LYS AAA N 1 ? +ATOM 2122 C CA . LYS A 1 267 ? 15.494 1.662 8.486 1.000 118.757 0 267 LYS AAA CA 1 ? +ATOM 2123 C C . LYS A 1 267 ? 14.414 1.324 7.461 1.000 115.363 0 267 LYS AAA C 1 ? +ATOM 2124 O O . LYS A 1 267 ? 14.328 0.186 7.002 1.000 115.314 0 267 LYS AAA O 1 ? +ATOM 2125 C CB . LYS A 1 267 ? 16.848 1.802 7.781 1.000 120.094 0 267 LYS AAA CB 1 ? +ATOM 2126 C CG . LYS A 1 267 ? 16.986 3.010 6.859 1.000 120.610 0 267 LYS AAA CG 1 ? +ATOM 2127 C CD . LYS A 1 267 ? 18.141 2.918 5.879 1.000 120.139 0 267 LYS AAA CD 1 ? +ATOM 2128 C CE . LYS A 1 267 ? 17.836 2.062 4.666 1.000 120.959 0 267 LYS AAA CE 1 ? +ATOM 2129 N NZ . LYS A 1 267 ? 16.909 2.740 3.727 1.000 119.124 0 267 LYS AAA NZ 1 ? +ATOM 2130 N N . MET A 1 268 ? 13.608 2.332 7.103 1.000 112.132 0 268 MET AAA N 1 ? +ATOM 2131 C CA . MET A 1 268 ? 12.638 2.207 6.026 1.000 112.282 0 268 MET AAA CA 1 ? +ATOM 2132 C C . MET A 1 268 ? 13.342 2.439 4.692 1.000 108.946 0 268 MET AAA C 1 ? +ATOM 2133 O O . MET A 1 268 ? 14.185 3.325 4.579 1.000 103.192 0 268 MET AAA O 1 ? +ATOM 2134 C CB . MET A 1 268 ? 11.513 3.240 6.156 1.000 111.822 0 268 MET AAA CB 1 ? +ATOM 2135 C CG . MET A 1 268 ? 10.414 2.847 7.124 1.000 114.584 0 268 MET AAA CG 1 ? +ATOM 2136 S SD . MET A 1 268 ? 8.855 3.684 6.729 1.000 116.776 0 268 MET AAA SD 1 ? +ATOM 2137 C CE . MET A 1 268 ? 8.347 4.249 8.352 1.000 117.629 0 268 MET AAA CE 1 ? +ATOM 2138 N N . ASN A 1 269 ? 12.980 1.637 3.684 1.000 110.607 0 269 ASN AAA N 1 ? +ATOM 2139 C CA . ASN A 1 269 ? 13.318 1.951 2.307 1.000 109.649 0 269 ASN AAA CA 1 ? +ATOM 2140 C C . ASN A 1 269 ? 12.445 3.124 1.872 1.000 105.093 0 269 ASN AAA C 1 ? +ATOM 2141 O O . ASN A 1 269 ? 11.254 3.161 2.177 1.000 104.374 0 269 ASN AAA O 1 ? +ATOM 2142 C CB . ASN A 1 269 ? 13.153 0.743 1.383 1.000 115.771 0 269 ASN AAA CB 1 ? +ATOM 2143 C CG . ASN A 1 269 ? 13.550 1.045 -0.047 1.000 120.019 0 269 ASN AAA CG 1 ? +ATOM 2144 O OD1 . ASN A 1 269 ? 12.722 0.983 -0.952 1.000 120.723 0 269 ASN AAA OD1 1 ? +ATOM 2145 N ND2 . ASN A 1 269 ? 14.813 1.381 -0.258 1.000 121.828 0 269 ASN AAA ND2 1 ? +ATOM 2146 N N . PHE A 1 270 ? 13.052 4.077 1.158 1.000 99.418 0 270 PHE AAA N 1 ? +ATOM 2147 C CA . PHE A 1 270 ? 12.420 5.359 0.895 1.000 95.165 0 270 PHE AAA CA 1 ? +ATOM 2148 C C . PHE A 1 270 ? 11.467 5.266 -0.297 1.000 96.681 0 270 PHE AAA C 1 ? +ATOM 2149 O O . PHE A 1 270 ? 10.637 6.152 -0.488 1.000 98.920 0 270 PHE AAA O 1 ? +ATOM 2150 C CB . PHE A 1 270 ? 13.487 6.441 0.702 1.000 91.876 0 270 PHE AAA CB 1 ? +ATOM 2151 C CG . PHE A 1 270 ? 14.161 6.937 1.961 1.000 89.544 0 270 PHE AAA CG 1 ? +ATOM 2152 C CD1 . PHE A 1 270 ? 14.005 6.288 3.179 1.000 90.222 0 270 PHE AAA CD1 1 ? +ATOM 2153 C CD2 . PHE A 1 270 ? 14.950 8.078 1.926 1.000 85.927 0 270 PHE AAA CD2 1 ? +ATOM 2154 C CE1 . PHE A 1 270 ? 14.633 6.758 4.322 1.000 88.192 0 270 PHE AAA CE1 1 ? +ATOM 2155 C CE2 . PHE A 1 270 ? 15.575 8.547 3.071 1.000 85.113 0 270 PHE AAA CE2 1 ? +ATOM 2156 C CZ . PHE A 1 270 ? 15.416 7.887 4.267 1.000 86.438 0 270 PHE AAA CZ 1 ? +ATOM 2157 N N . ALA A 1 271 ? 11.570 4.195 -1.092 1.000 99.415 0 271 ALA AAA N 1 ? +ATOM 2158 C CA . ALA A 1 271 ? 10.623 3.968 -2.174 1.000 100.917 0 271 ALA AAA CA 1 ? +ATOM 2159 C C . ALA A 1 271 ? 9.203 3.889 -1.612 1.000 100.641 0 271 ALA AAA C 1 ? +ATOM 2160 O O . ALA A 1 271 ? 8.288 4.508 -2.155 1.000 96.282 0 271 ALA AAA O 1 ? +ATOM 2161 C CB . ALA A 1 271 ? 10.986 2.715 -2.933 1.000 102.027 0 271 ALA AAA CB 1 ? +ATOM 2162 N N . ASN A 1 272 ? 9.045 3.140 -0.511 1.000 103.584 0 272 ASN AAA N 1 ? +ATOM 2163 C CA . ASN A 1 272 ? 7.750 2.900 0.113 1.000 106.889 0 272 ASN AAA CA 1 ? +ATOM 2164 C C . ASN A 1 272 ? 7.144 4.208 0.610 1.000 103.274 0 272 ASN AAA C 1 ? +ATOM 2165 O O . ASN A 1 272 ? 5.941 4.426 0.489 1.000 103.154 0 272 ASN AAA O 1 ? +ATOM 2166 C CB . ASN A 1 272 ? 7.844 1.937 1.300 1.000 111.532 0 272 ASN AAA CB 1 ? +ATOM 2167 C CG . ASN A 1 272 ? 8.297 0.543 0.916 1.000 115.190 0 272 ASN AAA CG 1 ? +ATOM 2168 O OD1 . ASN A 1 272 ? 7.632 -0.137 0.136 1.000 118.414 0 272 ASN AAA OD1 1 ? +ATOM 2169 N ND2 . ASN A 1 272 ? 9.415 0.102 1.469 1.000 115.711 0 272 ASN AAA ND2 1 ? +ATOM 2170 N N . VAL A 1 273 ? 7.990 5.056 1.201 1.000 100.028 0 273 VAL AAA N 1 ? +ATOM 2171 C CA . VAL A 1 273 ? 7.548 6.334 1.729 1.000 97.244 0 273 VAL AAA CA 1 ? +ATOM 2172 C C . VAL A 1 273 ? 7.147 7.213 0.549 1.000 95.965 0 273 VAL AAA C 1 ? +ATOM 2173 O O . VAL A 1 273 ? 6.000 7.642 0.453 1.000 100.086 0 273 VAL AAA O 1 ? +ATOM 2174 C CB . VAL A 1 273 ? 8.636 7.003 2.591 1.000 95.295 0 273 VAL AAA CB 1 ? +ATOM 2175 C CG1 . VAL A 1 273 ? 8.149 8.307 3.204 1.000 94.219 0 273 VAL AAA CG1 1 ? +ATOM 2176 C CG2 . VAL A 1 273 ? 9.156 6.072 3.677 1.000 96.785 0 273 VAL AAA CG2 1 ? +ATOM 2177 N N . PHE A 1 274 ? 8.102 7.439 -0.360 1.000 92.225 0 274 PHE AAA N 1 ? +ATOM 2178 C CA . PHE A 1 274 ? 7.936 8.390 -1.447 1.000 90.523 0 274 PHE AAA CA 1 ? +ATOM 2179 C C . PHE A 1 274 ? 7.467 7.649 -2.694 1.000 91.642 0 274 PHE AAA C 1 ? +ATOM 2180 O O . PHE A 1 274 ? 8.152 7.625 -3.714 1.000 86.703 0 274 PHE AAA O 1 ? +ATOM 2181 C CB . PHE A 1 274 ? 9.244 9.155 -1.661 1.000 88.244 0 274 PHE AAA CB 1 ? +ATOM 2182 C CG . PHE A 1 274 ? 9.741 9.854 -0.422 1.000 84.256 0 274 PHE AAA CG 1 ? +ATOM 2183 C CD1 . PHE A 1 274 ? 9.025 10.905 0.133 1.000 81.740 0 274 PHE AAA CD1 1 ? +ATOM 2184 C CD2 . PHE A 1 274 ? 10.900 9.435 0.214 1.000 81.368 0 274 PHE AAA CD2 1 ? +ATOM 2185 C CE1 . PHE A 1 274 ? 9.472 11.537 1.283 1.000 79.783 0 274 PHE AAA CE1 1 ? +ATOM 2186 C CE2 . PHE A 1 274 ? 11.344 10.067 1.365 1.000 81.381 0 274 PHE AAA CE2 1 ? +ATOM 2187 C CZ . PHE A 1 274 ? 10.630 11.118 1.896 1.000 80.428 0 274 PHE AAA CZ 1 ? +ATOM 2188 N N . ILE A 1 275 ? 6.276 7.055 -2.587 1.000 96.674 0 275 ILE AAA N 1 ? +ATOM 2189 C CA . ILE A 1 275 ? 5.726 6.224 -3.646 1.000 101.192 0 275 ILE AAA CA 1 ? +ATOM 2190 C C . ILE A 1 275 ? 5.468 7.083 -4.886 1.000 101.826 0 275 ILE AAA C 1 ? +ATOM 2191 O O . ILE A 1 275 ? 5.019 8.225 -4.783 1.000 100.870 0 275 ILE AAA O 1 ? +ATOM 2192 C CB . ILE A 1 275 ? 4.472 5.446 -3.179 1.000 103.458 0 275 ILE AAA CB 1 ? +ATOM 2193 C CG1 . ILE A 1 275 ? 3.612 6.200 -2.156 1.000 103.265 0 275 ILE AAA CG1 1 ? +ATOM 2194 C CG2 . ILE A 1 275 ? 4.878 4.082 -2.638 1.000 102.737 0 275 ILE AAA CG2 1 ? +ATOM 2195 C CD1 . ILE A 1 275 ? 3.101 7.552 -2.609 1.000 102.089 0 275 ILE AAA CD1 1 ? +ATOM 2196 N N . GLY A 1 276 ? 5.808 6.522 -6.056 1.000 100.127 0 276 GLY AAA N 1 ? +ATOM 2197 C CA . GLY A 1 276 ? 5.582 7.169 -7.339 1.000 98.628 0 276 GLY AAA CA 1 ? +ATOM 2198 C C . GLY A 1 276 ? 6.665 8.187 -7.693 1.000 95.033 0 276 GLY AAA C 1 ? +ATOM 2199 O O . GLY A 1 276 ? 6.626 8.779 -8.770 1.000 95.443 0 276 GLY AAA O 1 ? +ATOM 2200 N N . ALA A 1 277 ? 7.641 8.368 -6.794 1.000 90.066 0 277 ALA AAA N 1 ? +ATOM 2201 C CA . ALA A 1 277 ? 8.633 9.419 -6.936 1.000 84.750 0 277 ALA AAA CA 1 ? +ATOM 2202 C C . ALA A 1 277 ? 9.652 9.045 -8.008 1.000 82.081 0 277 ALA AAA C 1 ? +ATOM 2203 O O . ALA A 1 277 ? 9.760 7.885 -8.406 1.000 82.046 0 277 ALA AAA O 1 ? +ATOM 2204 C CB . ALA A 1 277 ? 9.315 9.662 -5.612 1.000 83.137 0 277 ALA AAA CB 1 ? +ATOM 2205 N N . ASN A 1 278 ? 10.388 10.062 -8.469 1.000 77.720 0 278 ASN AAA N 1 ? +ATOM 2206 C CA . ASN A 1 278 ? 11.583 9.853 -9.265 1.000 75.785 0 278 ASN AAA CA 1 ? +ATOM 2207 C C . ASN A 1 278 ? 12.572 9.054 -8.418 1.000 76.560 0 278 ASN AAA C 1 ? +ATOM 2208 O O . ASN A 1 278 ? 12.819 9.405 -7.263 1.000 73.852 0 278 ASN AAA O 1 ? +ATOM 2209 C CB . ASN A 1 278 ? 12.180 11.183 -9.733 1.000 72.209 0 278 ASN AAA CB 1 ? +ATOM 2210 C CG . ASN A 1 278 ? 13.366 11.025 -10.663 1.000 70.908 0 278 ASN AAA CG 1 ? +ATOM 2211 O OD1 . ASN A 1 278 ? 14.210 10.154 -10.465 1.000 69.512 0 278 ASN AAA OD1 1 ? +ATOM 2212 N ND2 . ASN A 1 278 ? 13.440 11.861 -11.686 1.000 70.309 0 278 ASN AAA ND2 1 ? +ATOM 2213 N N . PRO A 1 279 ? 13.141 7.942 -8.942 1.000 75.980 0 279 PRO AAA N 1 ? +ATOM 2214 C CA . PRO A 1 279 ? 14.126 7.160 -8.192 1.000 75.060 0 279 PRO AAA CA 1 ? +ATOM 2215 C C . PRO A 1 279 ? 15.400 7.934 -7.846 1.000 72.595 0 279 PRO AAA C 1 ? +ATOM 2216 O O . PRO A 1 279 ? 15.985 7.696 -6.792 1.000 71.971 0 279 PRO AAA O 1 ? +ATOM 2217 C CB . PRO A 1 279 ? 14.433 5.962 -9.108 1.000 76.896 0 279 PRO AAA CB 1 ? +ATOM 2218 C CG . PRO A 1 279 ? 13.999 6.404 -10.493 1.000 76.764 0 279 PRO AAA CG 1 ? +ATOM 2219 C CD . PRO A 1 279 ? 12.847 7.360 -10.263 1.000 76.624 0 279 PRO AAA CD 1 ? +ATOM 2220 N N . LEU A 1 280 ? 15.822 8.853 -8.729 1.000 70.629 0 280 LEU AAA N 1 ? +ATOM 2221 C CA . LEU A 1 280 ? 16.983 9.698 -8.478 1.000 70.168 0 280 LEU AAA CA 1 ? +ATOM 2222 C C . LEU A 1 280 ? 16.717 10.616 -7.286 1.000 66.259 0 280 LEU AAA C 1 ? +ATOM 2223 O O . LEU A 1 280 ? 17.611 10.849 -6.472 1.000 64.313 0 280 LEU AAA O 1 ? +ATOM 2224 C CB . LEU A 1 280 ? 17.316 10.522 -9.730 1.000 71.322 0 280 LEU AAA CB 1 ? +ATOM 2225 C CG . LEU A 1 280 ? 17.889 9.744 -10.917 1.000 72.861 0 280 LEU AAA CG 1 ? +ATOM 2226 C CD1 . LEU A 1 280 ? 18.149 10.668 -12.100 1.000 72.629 0 280 LEU AAA CD1 1 ? +ATOM 2227 C CD2 . LEU A 1 280 ? 19.171 9.012 -10.537 1.000 73.089 0 280 LEU AAA CD2 1 ? +ATOM 2228 N N . ALA A 1 281 ? 15.488 11.139 -7.208 1.000 63.370 0 281 ALA AAA N 1 ? +ATOM 2229 C CA . ALA A 1 281 ? 15.067 11.962 -6.089 1.000 63.133 0 281 ALA AAA CA 1 ? +ATOM 2230 C C . ALA A 1 281 ? 15.163 11.167 -4.789 1.000 64.523 0 281 ALA AAA C 1 ? +ATOM 2231 O O . ALA A 1 281 ? 15.808 11.612 -3.842 1.000 65.266 0 281 ALA AAA O 1 ? +ATOM 2232 C CB . ALA A 1 281 ? 13.666 12.470 -6.320 1.000 63.843 0 281 ALA AAA CB 1 ? +ATOM 2233 N N . VAL A 1 282 ? 14.519 9.992 -4.757 1.000 66.433 0 282 VAL AAA N 1 ? +ATOM 2234 C CA . VAL A 1 282 ? 14.585 9.095 -3.612 1.000 65.601 0 282 VAL AAA CA 1 ? +ATOM 2235 C C . VAL A 1 282 ? 16.051 8.857 -3.258 1.000 63.450 0 282 VAL AAA C 1 ? +ATOM 2236 O O . VAL A 1 282 ? 16.447 9.028 -2.108 1.000 61.690 0 282 VAL AAA O 1 ? +ATOM 2237 C CB . VAL A 1 282 ? 13.866 7.758 -3.889 1.000 68.263 0 282 VAL AAA CB 1 ? +ATOM 2238 C CG1 . VAL A 1 282 ? 14.184 6.714 -2.828 1.000 69.918 0 282 VAL AAA CG1 1 ? +ATOM 2239 C CG2 . VAL A 1 282 ? 12.360 7.926 -4.029 1.000 68.335 0 282 VAL AAA CG2 1 ? +ATOM 2240 N N . ASP A 1 283 ? 16.839 8.463 -4.268 1.000 63.730 0 283 ASP AAA N 1 ? +ATOM 2241 C CA . ASP A 1 283 ? 18.236 8.095 -4.089 1.000 64.537 0 283 ASP AAA CA 1 ? +ATOM 2242 C C . ASP A 1 283 ? 19.017 9.262 -3.489 1.000 61.129 0 283 ASP AAA C 1 ? +ATOM 2243 O O . ASP A 1 283 ? 19.897 9.048 -2.660 1.000 60.168 0 283 ASP AAA O 1 ? +ATOM 2244 C CB . ASP A 1 283 ? 18.852 7.623 -5.409 1.000 68.000 0 283 ASP AAA CB 1 ? +ATOM 2245 C CG . ASP A 1 283 ? 20.359 7.426 -5.366 1.000 73.481 0 283 ASP AAA CG 1 ? +ATOM 2246 O OD1 . ASP A 1 283 ? 20.851 6.814 -4.391 1.000 77.123 0 283 ASP AAA OD1 1 ? +ATOM 2247 O OD2 . ASP A 1 283 ? 21.031 7.875 -6.317 1.000 78.290 0 283 ASP AAA OD2 1 ? +ATOM 2248 N N . LEU A 1 284 ? 18.694 10.490 -3.912 1.000 60.342 0 284 LEU AAA N 1 ? +ATOM 2249 C CA . LEU A 1 284 ? 19.362 11.669 -3.388 1.000 58.461 0 284 LEU AAA CA 1 ? +ATOM 2250 C C . LEU A 1 284 ? 18.991 11.873 -1.919 1.000 60.145 0 284 LEU AAA C 1 ? +ATOM 2251 O O . LEU A 1 284 ? 19.851 12.208 -1.103 1.000 58.058 0 284 LEU AAA O 1 ? +ATOM 2252 C CB . LEU A 1 284 ? 18.991 12.892 -4.234 1.000 55.420 0 284 LEU AAA CB 1 ? +ATOM 2253 C CG . LEU A 1 284 ? 19.599 14.218 -3.773 1.000 52.477 0 284 LEU AAA CG 1 ? +ATOM 2254 C CD1 . LEU A 1 284 ? 21.118 14.138 -3.704 1.000 52.042 0 284 LEU AAA CD1 1 ? +ATOM 2255 C CD2 . LEU A 1 284 ? 19.176 15.355 -4.689 1.000 51.496 0 284 LEU AAA CD2 1 ? +ATOM 2256 N N . LEU A 1 285 ? 17.709 11.659 -1.593 1.000 61.069 0 285 LEU AAA N 1 ? +ATOM 2257 C CA . LEU A 1 285 ? 17.209 11.884 -0.245 1.000 62.292 0 285 LEU AAA CA 1 ? +ATOM 2258 C C . LEU A 1 285 ? 17.889 10.947 0.749 1.000 63.924 0 285 LEU AAA C 1 ? +ATOM 2259 O O . LEU A 1 285 ? 18.159 11.350 1.877 1.000 63.825 0 285 LEU AAA O 1 ? +ATOM 2260 C CB . LEU A 1 285 ? 15.689 11.690 -0.226 1.000 61.966 0 285 LEU AAA CB 1 ? +ATOM 2261 C CG . LEU A 1 285 ? 14.877 12.797 -0.894 1.000 60.377 0 285 LEU AAA CG 1 ? +ATOM 2262 C CD1 . LEU A 1 285 ? 13.423 12.374 -1.048 1.000 63.668 0 285 LEU AAA CD1 1 ? +ATOM 2263 C CD2 . LEU A 1 285 ? 14.972 14.092 -0.107 1.000 56.746 0 285 LEU AAA CD2 1 ? +ATOM 2264 N N . GLU A 1 286 ? 18.164 9.708 0.320 1.000 68.143 0 286 GLU AAA N 1 ? +ATOM 2265 C CA . GLU A 1 286 ? 18.808 8.712 1.166 1.000 71.688 0 286 GLU AAA CA 1 ? +ATOM 2266 C C . GLU A 1 286 ? 20.134 9.267 1.684 1.000 71.680 0 286 GLU AAA C 1 ? +ATOM 2267 O O . GLU A 1 286 ? 20.446 9.140 2.867 1.000 73.237 0 286 GLU AAA O 1 ? +ATOM 2268 C CB . GLU A 1 286 ? 19.021 7.408 0.389 1.000 74.400 0 286 GLU AAA CB 1 ? +ATOM 2269 C CG . GLU A 1 286 ? 17.728 6.714 -0.025 1.000 78.247 0 286 GLU AAA CG 1 ? +ATOM 2270 C CD . GLU A 1 286 ? 17.305 5.503 0.795 1.000 82.309 0 286 GLU AAA CD 1 ? +ATOM 2271 O OE1 . GLU A 1 286 ? 17.515 5.511 2.028 1.000 83.975 0 286 GLU AAA OE1 1 ? +ATOM 2272 O OE2 . GLU A 1 286 ? 16.735 4.559 0.199 1.000 82.856 0 286 GLU AAA OE2 1 ? +ATOM 2273 N N . LYS A 1 287 ? 20.881 9.918 0.785 1.000 69.998 0 287 LYS AAA N 1 ? +ATOM 2274 C CA . LYS A 1 287 ? 22.212 10.428 1.071 1.000 66.657 0 287 LYS AAA CA 1 ? +ATOM 2275 C C . LYS A 1 287 ? 22.135 11.713 1.894 1.000 63.344 0 287 LYS AAA C 1 ? +ATOM 2276 O O . LYS A 1 287 ? 23.087 12.062 2.588 1.000 63.116 0 287 LYS AAA O 1 ? +ATOM 2277 C CB . LYS A 1 287 ? 22.951 10.633 -0.254 1.000 65.931 0 287 LYS AAA CB 1 ? +ATOM 2278 C CG . LYS A 1 287 ? 23.139 9.353 -1.057 1.000 66.056 0 287 LYS AAA CG 1 ? +ATOM 2279 C CD . LYS A 1 287 ? 23.670 9.559 -2.452 1.000 67.098 0 287 LYS AAA CD 1 ? +ATOM 2280 C CE . LYS A 1 287 ? 23.970 8.243 -3.138 1.000 70.748 0 287 LYS AAA CE 1 ? +ATOM 2281 N NZ . LYS A 1 287 ? 24.243 8.414 -4.584 1.000 72.717 0 287 LYS AAA NZ 1 ? +ATOM 2282 N N . MET A 1 288 ? 21.001 12.416 1.815 1.000 62.364 0 288 MET AAA N 1 ? +ATOM 2283 C CA . MET A 1 288 ? 20.802 13.638 2.576 1.000 60.166 0 288 MET AAA CA 1 ? +ATOM 2284 C C . MET A 1 288 ? 20.258 13.300 3.961 1.000 63.216 0 288 MET AAA C 1 ? +ATOM 2285 O O . MET A 1 288 ? 20.635 13.931 4.943 1.000 61.248 0 288 MET AAA O 1 ? +ATOM 2286 C CB . MET A 1 288 ? 19.817 14.567 1.862 1.000 59.310 0 288 MET AAA CB 1 ? +ATOM 2287 C CG . MET A 1 288 ? 20.360 15.143 0.569 1.000 58.443 0 288 MET AAA CG 1 ? +ATOM 2288 S SD . MET A 1 288 ? 19.167 16.217 -0.271 1.000 56.770 0 288 MET AAA SD 1 ? +ATOM 2289 C CE . MET A 1 288 ? 20.074 17.760 -0.290 1.000 57.302 0 288 MET AAA CE 1 ? +ATOM 2290 N N . LEU A 1 289 ? 19.368 12.299 4.029 1.000 69.206 0 289 LEU AAA N 1 ? +ATOM 2291 C CA . LEU A 1 289 ? 18.652 11.983 5.258 1.000 70.648 0 289 LEU AAA CA 1 ? +ATOM 2292 C C . LEU A 1 289 ? 19.269 10.772 5.958 1.000 70.508 0 289 LEU AAA C 1 ? +ATOM 2293 O O . LEU A 1 289 ? 18.563 10.009 6.613 1.000 73.151 0 289 LEU AAA O 1 ? +ATOM 2294 C CB . LEU A 1 289 ? 17.177 11.741 4.916 1.000 71.266 0 289 LEU AAA CB 1 ? +ATOM 2295 C CG . LEU A 1 289 ? 16.414 12.953 4.382 1.000 70.310 0 289 LEU AAA CG 1 ? +ATOM 2296 C CD1 . LEU A 1 289 ? 14.975 12.586 4.055 1.000 71.184 0 289 LEU AAA CD1 1 ? +ATOM 2297 C CD2 . LEU A 1 289 ? 16.447 14.106 5.376 1.000 69.836 0 289 LEU AAA CD2 1 ? +ATOM 2298 N N . VAL A 1 290 ? 20.592 10.615 5.835 1.000 68.815 0 290 VAL AAA N 1 ? +ATOM 2299 C CA . VAL A 1 290 ? 21.334 9.665 6.648 1.000 70.806 0 290 VAL AAA CA 1 ? +ATOM 2300 C C . VAL A 1 290 ? 21.549 10.316 8.011 1.000 71.901 0 290 VAL AAA C 1 ? +ATOM 2301 O O . VAL A 1 290 ? 21.399 11.526 8.140 1.000 72.080 0 290 VAL AAA O 1 ? +ATOM 2302 C CB . VAL A 1 290 ? 22.651 9.249 5.962 1.000 72.975 0 290 VAL AAA CB 1 ? +ATOM 2303 C CG1 . VAL A 1 290 ? 23.600 10.422 5.780 1.000 72.076 0 290 VAL AAA CG1 1 ? +ATOM 2304 C CG2 . VAL A 1 290 ? 23.354 8.107 6.683 1.000 75.833 0 290 VAL AAA CG2 1 ? +ATOM 2305 N N . LEU A 1 291 ? 21.854 9.511 9.032 1.000 77.096 0 291 LEU AAA N 1 ? +ATOM 2306 C CA . LEU A 1 291 ? 21.929 10.013 10.396 1.000 79.592 0 291 LEU AAA CA 1 ? +ATOM 2307 C C . LEU A 1 291 ? 23.368 10.384 10.756 1.000 79.216 0 291 LEU AAA C 1 ? +ATOM 2308 O O . LEU A 1 291 ? 23.592 11.293 11.556 1.000 78.258 0 291 LEU AAA O 1 ? +ATOM 2309 C CB . LEU A 1 291 ? 21.354 8.943 11.332 1.000 82.652 0 291 LEU AAA CB 1 ? +ATOM 2310 C CG . LEU A 1 291 ? 20.713 9.456 12.622 1.000 84.832 0 291 LEU AAA CG 1 ? +ATOM 2311 C CD1 . LEU A 1 291 ? 19.582 10.439 12.342 1.000 83.881 0 291 LEU AAA CD1 1 ? +ATOM 2312 C CD2 . LEU A 1 291 ? 20.190 8.296 13.456 1.000 88.203 0 291 LEU AAA CD2 1 ? +ATOM 2313 N N . ASP A 1 292 ? 24.336 9.685 10.147 1.000 80.405 0 292 ASP AAA N 1 ? +ATOM 2314 C CA . ASP A 1 292 ? 25.748 9.936 10.384 1.000 81.619 0 292 ASP AAA CA 1 ? +ATOM 2315 C C . ASP A 1 292 ? 26.192 11.141 9.558 1.000 77.200 0 292 ASP AAA C 1 ? +ATOM 2316 O O . ASP A 1 292 ? 26.137 11.114 8.331 1.000 75.704 0 292 ASP AAA O 1 ? +ATOM 2317 C CB . ASP A 1 292 ? 26.585 8.695 10.056 1.000 86.675 0 292 ASP AAA CB 1 ? +ATOM 2318 C CG . ASP A 1 292 ? 28.015 8.744 10.575 1.000 89.614 0 292 ASP AAA CG 1 ? +ATOM 2319 O OD1 . ASP A 1 292 ? 28.450 9.831 11.019 1.000 88.449 0 292 ASP AAA OD1 1 ? +ATOM 2320 O OD2 . ASP A 1 292 ? 28.678 7.683 10.556 1.000 92.501 0 292 ASP AAA OD2 1 ? +ATOM 2321 N N . SER A 1 293 ? 26.668 12.180 10.254 1.000 75.628 0 293 SER AAA N 1 ? +ATOM 2322 C CA . SER A 1 293 ? 27.086 13.424 9.629 1.000 73.244 0 293 SER AAA CA 1 ? +ATOM 2323 C C . SER A 1 293 ? 28.352 13.233 8.793 1.000 74.090 0 293 SER AAA C 1 ? +ATOM 2324 O O . SER A 1 293 ? 28.703 14.109 8.007 1.000 74.369 0 293 SER AAA O 1 ? +ATOM 2325 C CB . SER A 1 293 ? 27.297 14.487 10.670 1.000 73.839 0 293 SER AAA CB 1 ? +ATOM 2326 O OG . SER A 1 293 ? 28.402 14.162 11.502 1.000 77.089 0 293 SER AAA OG 1 ? +ATOM 2327 N N . ASP A 1 294 ? 29.046 12.102 8.982 1.000 75.616 0 294 ASP AAA N 1 ? +ATOM 2328 C CA . ASP A 1 294 ? 30.246 11.798 8.218 1.000 75.335 0 294 ASP AAA CA 1 ? +ATOM 2329 C C . ASP A 1 294 ? 29.872 11.345 6.810 1.000 71.431 0 294 ASP AAA C 1 ? +ATOM 2330 O O . ASP A 1 294 ? 30.506 11.763 5.844 1.000 69.733 0 294 ASP AAA O 1 ? +ATOM 2331 C CB . ASP A 1 294 ? 31.099 10.737 8.915 1.000 80.840 0 294 ASP AAA CB 1 ? +ATOM 2332 C CG . ASP A 1 294 ? 31.681 11.205 10.237 1.000 86.051 0 294 ASP AAA CG 1 ? +ATOM 2333 O OD1 . ASP A 1 294 ? 31.441 12.375 10.602 1.000 87.677 0 294 ASP AAA OD1 1 ? +ATOM 2334 O OD2 . ASP A 1 294 ? 32.360 10.393 10.897 1.000 93.453 0 294 ASP AAA OD2 1 ? +ATOM 2335 N N . LYS A 1 295 ? 28.844 10.495 6.697 1.000 69.117 0 295 LYS AAA N 1 ? +ATOM 2336 C CA . LYS A 1 295 ? 28.477 9.939 5.405 1.000 68.774 0 295 LYS AAA CA 1 ? +ATOM 2337 C C . LYS A 1 295 ? 27.391 10.772 4.724 1.000 62.639 0 295 LYS AAA C 1 ? +ATOM 2338 O O . LYS A 1 295 ? 27.104 10.532 3.557 1.000 61.695 0 295 LYS AAA O 1 ? +ATOM 2339 C CB . LYS A 1 295 ? 28.044 8.476 5.537 1.000 74.327 0 295 LYS AAA CB 1 ? +ATOM 2340 C CG . LYS A 1 295 ? 29.185 7.489 5.757 1.000 77.717 0 295 LYS AAA CG 1 ? +ATOM 2341 C CD . LYS A 1 295 ? 29.372 7.065 7.198 1.000 80.920 0 295 LYS AAA CD 1 ? +ATOM 2342 C CE . LYS A 1 295 ? 28.332 6.063 7.659 1.000 83.947 0 295 LYS AAA CE 1 ? +ATOM 2343 N NZ . LYS A 1 295 ? 28.412 4.786 6.908 1.000 84.978 0 295 LYS AAA NZ 1 ? +ATOM 2344 N N . ARG A 1 296 ? 26.806 11.753 5.427 1.000 59.018 0 296 ARG AAA N 1 ? +ATOM 2345 C CA . ARG A 1 296 ? 25.824 12.642 4.818 1.000 54.634 0 296 ARG AAA CA 1 ? +ATOM 2346 C C . ARG A 1 296 ? 26.516 13.423 3.705 1.000 52.106 0 296 ARG AAA C 1 ? +ATOM 2347 O O . ARG A 1 296 ? 27.592 13.969 3.910 1.000 55.499 0 296 ARG AAA O 1 ? +ATOM 2348 C CB . ARG A 1 296 ? 25.202 13.594 5.851 1.000 53.711 0 296 ARG AAA CB 1 ? +ATOM 2349 C CG . ARG A 1 296 ? 23.757 13.978 5.552 1.000 53.402 0 296 ARG AAA CG 1 ? +ATOM 2350 C CD . ARG A 1 296 ? 23.150 15.060 6.430 1.000 53.250 0 296 ARG AAA CD 1 ? +ATOM 2351 N NE . ARG A 1 296 ? 23.618 15.043 7.812 1.000 56.489 0 296 ARG AAA NE 1 ? +ATOM 2352 C CZ . ARG A 1 296 ? 23.022 14.423 8.827 1.000 60.286 0 296 ARG AAA CZ 1 ? +ATOM 2353 N NH1 . ARG A 1 296 ? 21.963 13.658 8.634 1.000 63.375 0 296 ARG AAA NH1 1 ? +ATOM 2354 N NH2 . ARG A 1 296 ? 23.524 14.524 10.043 1.000 62.270 0 296 ARG AAA NH2 1 ? +ATOM 2355 N N . ILE A 1 297 ? 25.893 13.463 2.527 1.000 50.049 0 297 ILE AAA N 1 ? +ATOM 2356 C CA . ILE A 1 297 ? 26.488 14.077 1.349 1.000 48.044 0 297 ILE AAA CA 1 ? +ATOM 2357 C C . ILE A 1 297 ? 26.593 15.592 1.558 1.000 47.600 0 297 ILE AAA C 1 ? +ATOM 2358 O O . ILE A 1 297 ? 25.829 16.174 2.327 1.000 45.810 0 297 ILE AAA O 1 ? +ATOM 2359 C CB . ILE A 1 297 ? 25.680 13.690 0.091 1.000 48.022 0 297 ILE AAA CB 1 ? +ATOM 2360 C CG1 . ILE A 1 297 ? 26.376 14.109 -1.208 1.000 48.077 0 297 ILE AAA CG1 1 ? +ATOM 2361 C CG2 . ILE A 1 297 ? 24.253 14.216 0.162 1.000 48.236 0 297 ILE AAA CG2 1 ? +ATOM 2362 C CD1 . ILE A 1 297 ? 25.657 13.670 -2.473 1.000 47.509 0 297 ILE AAA CD1 1 ? +ATOM 2363 N N . THR A 1 298 ? 27.568 16.213 0.873 1.000 46.491 0 298 THR AAA N 1 ? +ATOM 2364 C CA . THR A 1 298 ? 27.814 17.646 0.940 1.000 43.551 0 298 THR AAA CA 1 ? +ATOM 2365 C C . THR A 1 298 ? 27.097 18.375 -0.193 1.000 41.251 0 298 THR AAA C 1 ? +ATOM 2366 O O . THR A 1 298 ? 26.730 17.762 -1.190 1.000 41.007 0 298 THR AAA O 1 ? +ATOM 2367 C CB . THR A 1 298 ? 29.308 17.944 0.790 1.000 43.946 0 298 THR AAA CB 1 ? +ATOM 2368 O OG1 . THR A 1 298 ? 29.691 17.422 -0.485 1.000 43.716 0 298 THR AAA OG1 1 ? +ATOM 2369 C CG2 . THR A 1 298 ? 30.150 17.339 1.890 1.000 44.801 0 298 THR AAA CG2 1 ? +ATOM 2370 N N . ALA A 1 299 ? 26.963 19.700 -0.050 1.000 38.806 0 299 ALA AAA N 1 ? +ATOM 2371 C CA . ALA A 1 299 ? 26.399 20.557 -1.084 1.000 39.017 0 299 ALA AAA CA 1 ? +ATOM 2372 C C . ALA A 1 299 ? 27.136 20.384 -2.413 1.000 40.453 0 299 ALA AAA C 1 ? +ATOM 2373 O O . ALA A 1 299 ? 26.504 20.317 -3.468 1.000 38.422 0 299 ALA AAA O 1 ? +ATOM 2374 C CB . ALA A 1 299 ? 26.448 22.001 -0.644 1.000 38.102 0 299 ALA AAA CB 1 ? +ATOM 2375 N N . ALA A 1 300 ? 28.473 20.333 -2.352 1.000 41.464 0 300 ALA AAA N 1 ? +ATOM 2376 C CA . ALA A 1 300 ? 29.296 20.210 -3.544 1.000 43.258 0 300 ALA AAA CA 1 ? +ATOM 2377 C C . ALA A 1 300 ? 29.046 18.870 -4.235 1.000 44.385 0 300 ALA AAA C 1 ? +ATOM 2378 O O . ALA A 1 300 ? 28.926 18.827 -5.457 1.000 46.083 0 300 ALA AAA O 1 ? +ATOM 2379 C CB . ALA A 1 300 ? 30.750 20.389 -3.183 1.000 44.091 0 300 ALA AAA CB 1 ? +ATOM 2380 N N . GLN A 1 301 ? 28.959 17.787 -3.451 1.000 45.208 0 301 GLN AAA N 1 ? +ATOM 2381 C CA . GLN A 1 301 ? 28.736 16.449 -3.988 1.000 46.527 0 301 GLN AAA CA 1 ? +ATOM 2382 C C . GLN A 1 301 ? 27.310 16.316 -4.515 1.000 46.136 0 301 GLN AAA C 1 ? +ATOM 2383 O O . GLN A 1 301 ? 27.070 15.580 -5.469 1.000 49.765 0 301 GLN AAA O 1 ? +ATOM 2384 C CB . GLN A 1 301 ? 28.956 15.374 -2.920 1.000 47.331 0 301 GLN AAA CB 1 ? +ATOM 2385 C CG . GLN A 1 301 ? 30.415 15.169 -2.538 1.000 48.753 0 301 GLN AAA CG 1 ? +ATOM 2386 C CD . GLN A 1 301 ? 30.582 14.499 -1.194 1.000 50.211 0 301 GLN AAA CD 1 ? +ATOM 2387 O OE1 . GLN A 1 301 ? 29.623 14.278 -0.453 1.000 49.739 0 301 GLN AAA OE1 1 ? +ATOM 2388 N NE2 . GLN A 1 301 ? 31.824 14.194 -0.854 1.000 51.298 0 301 GLN AAA NE2 1 ? +ATOM 2389 N N . ALA A 1 302 ? 26.371 17.006 -3.863 1.000 44.547 0 302 ALA AAA N 1 ? +ATOM 2390 C CA . ALA A 1 302 ? 24.963 16.917 -4.211 1.000 44.661 0 302 ALA AAA CA 1 ? +ATOM 2391 C C . ALA A 1 302 ? 24.716 17.536 -5.586 1.000 45.001 0 302 ALA AAA C 1 ? +ATOM 2392 O O . ALA A 1 302 ? 23.909 17.019 -6.352 1.000 44.016 0 302 ALA AAA O 1 ? +ATOM 2393 C CB . ALA A 1 302 ? 24.132 17.583 -3.141 1.000 43.806 0 302 ALA AAA CB 1 ? +ATOM 2394 N N . LEU A 1 303 ? 25.423 18.635 -5.893 1.000 46.338 0 303 LEU AAA N 1 ? +ATOM 2395 C CA . LEU A 1 303 ? 25.292 19.311 -7.177 1.000 47.342 0 303 LEU AAA CA 1 ? +ATOM 2396 C C . LEU A 1 303 ? 25.679 18.364 -8.312 1.000 48.486 0 303 LEU AAA C 1 ? +ATOM 2397 O O . LEU A 1 303 ? 25.142 18.471 -9.410 1.000 50.474 0 303 LEU AAA O 1 ? +ATOM 2398 C CB . LEU A 1 303 ? 26.168 20.570 -7.195 1.000 46.286 0 303 LEU AAA CB 1 ? +ATOM 2399 C CG . LEU A 1 303 ? 25.670 21.745 -6.353 1.000 46.264 0 303 LEU AAA CG 1 ? +ATOM 2400 C CD1 . LEU A 1 303 ? 26.642 22.911 -6.420 1.000 47.377 0 303 LEU AAA CD1 1 ? +ATOM 2401 C CD2 . LEU A 1 303 ? 24.288 22.201 -6.787 1.000 46.197 0 303 LEU AAA CD2 1 ? +ATOM 2402 N N . ALA A 1 304 ? 26.599 17.434 -8.032 1.000 48.778 0 304 ALA AAA N 1 ? +ATOM 2403 C CA . ALA A 1 304 ? 27.123 16.526 -9.040 1.000 51.519 0 304 ALA AAA CA 1 ? +ATOM 2404 C C . ALA A 1 304 ? 26.194 15.331 -9.254 1.000 52.152 0 304 ALA AAA C 1 ? +ATOM 2405 O O . ALA A 1 304 ? 26.378 14.586 -10.213 1.000 56.261 0 304 ALA AAA O 1 ? +ATOM 2406 C CB . ALA A 1 304 ? 28.506 16.068 -8.637 1.000 51.927 0 304 ALA AAA CB 1 ? +ATOM 2407 N N . HIS A 1 305 ? 25.215 15.143 -8.361 1.000 50.339 0 305 HIS AAA N 1 ? +ATOM 2408 C CA . HIS A 1 305 ? 24.292 14.021 -8.436 1.000 51.178 0 305 HIS AAA CA 1 ? +ATOM 2409 C C . HIS A 1 305 ? 23.483 14.119 -9.731 1.000 52.366 0 305 HIS AAA C 1 ? +ATOM 2410 O O . HIS A 1 305 ? 23.259 15.213 -10.248 1.000 49.919 0 305 HIS AAA O 1 ? +ATOM 2411 C CB . HIS A 1 305 ? 23.435 13.977 -7.163 1.000 51.023 0 305 HIS AAA CB 1 ? +ATOM 2412 C CG . HIS A 1 305 ? 22.645 12.727 -6.943 1.000 53.054 0 305 HIS AAA CG 1 ? +ATOM 2413 N ND1 . HIS A 1 305 ? 21.519 12.395 -7.665 1.000 54.367 0 305 HIS AAA ND1 1 ? +ATOM 2414 C CD2 . HIS A 1 305 ? 22.797 11.756 -6.030 1.000 54.320 0 305 HIS AAA CD2 1 ? +ATOM 2415 C CE1 . HIS A 1 305 ? 21.032 11.248 -7.214 1.000 55.287 0 305 HIS AAA CE1 1 ? +ATOM 2416 N NE2 . HIS A 1 305 ? 21.796 10.839 -6.224 1.000 55.565 0 305 HIS AAA NE2 1 ? +ATOM 2417 N N . ALA A 1 306 ? 23.052 12.954 -10.238 1.000 54.022 0 306 ALA AAA N 1 ? +ATOM 2418 C CA . ALA A 1 306 ? 22.445 12.830 -11.555 1.000 54.769 0 306 ALA AAA CA 1 ? +ATOM 2419 C C . ALA A 1 306 ? 21.084 13.528 -11.627 1.000 53.740 0 306 ALA AAA C 1 ? +ATOM 2420 O O . ALA A 1 306 ? 20.637 13.881 -12.715 1.000 54.275 0 306 ALA AAA O 1 ? +ATOM 2421 C CB . ALA A 1 306 ? 22.324 11.369 -11.908 1.000 56.423 0 306 ALA AAA CB 1 ? +ATOM 2422 N N . TYR A 1 307 ? 20.438 13.724 -10.468 1.000 52.016 0 307 TYR AAA N 1 ? +ATOM 2423 C CA . TYR A 1 307 ? 19.176 14.446 -10.348 1.000 50.769 0 307 TYR AAA CA 1 ? +ATOM 2424 C C . TYR A 1 307 ? 19.259 15.852 -10.955 1.000 50.587 0 307 TYR AAA C 1 ? +ATOM 2425 O O . TYR A 1 307 ? 18.246 16.368 -11.423 1.000 52.085 0 307 TYR AAA O 1 ? +ATOM 2426 C CB . TYR A 1 307 ? 18.781 14.523 -8.868 1.000 49.122 0 307 TYR AAA CB 1 ? +ATOM 2427 C CG . TYR A 1 307 ? 17.350 14.901 -8.572 1.000 48.387 0 307 TYR AAA CG 1 ? +ATOM 2428 C CD1 . TYR A 1 307 ? 16.290 14.192 -9.115 1.000 49.604 0 307 TYR AAA CD1 1 ? +ATOM 2429 C CD2 . TYR A 1 307 ? 17.051 15.936 -7.698 1.000 47.352 0 307 TYR AAA CD2 1 ? +ATOM 2430 C CE1 . TYR A 1 307 ? 14.976 14.519 -8.823 1.000 49.792 0 307 TYR AAA CE1 1 ? +ATOM 2431 C CE2 . TYR A 1 307 ? 15.743 16.279 -7.395 1.000 46.769 0 307 TYR AAA CE2 1 ? +ATOM 2432 C CZ . TYR A 1 307 ? 14.700 15.566 -7.959 1.000 49.313 0 307 TYR AAA CZ 1 ? +ATOM 2433 O OH . TYR A 1 307 ? 13.396 15.902 -7.673 1.000 50.890 0 307 TYR AAA OH 1 ? +ATOM 2434 N N . PHE A 1 308 ? 20.454 16.468 -10.954 1.000 48.355 0 308 PHE AAA N 1 ? +ATOM 2435 C CA . PHE A 1 308 ? 20.624 17.838 -11.421 1.000 47.616 0 308 PHE AAA CA 1 ? +ATOM 2436 C C . PHE A 1 308 ? 21.346 17.886 -12.771 1.000 48.751 0 308 PHE AAA C 1 ? +ATOM 2437 O O . PHE A 1 308 ? 21.877 18.931 -13.147 1.000 47.610 0 308 PHE AAA O 1 ? +ATOM 2438 C CB . PHE A 1 308 ? 21.376 18.657 -10.366 1.000 46.029 0 308 PHE AAA CB 1 ? +ATOM 2439 C CG . PHE A 1 308 ? 20.759 18.601 -8.991 1.000 44.436 0 308 PHE AAA CG 1 ? +ATOM 2440 C CD1 . PHE A 1 308 ? 19.471 19.065 -8.774 1.000 44.185 0 308 PHE AAA CD1 1 ? +ATOM 2441 C CD2 . PHE A 1 308 ? 21.451 18.050 -7.926 1.000 43.824 0 308 PHE AAA CD2 1 ? +ATOM 2442 C CE1 . PHE A 1 308 ? 18.894 18.991 -7.516 1.000 44.133 0 308 PHE AAA CE1 1 ? +ATOM 2443 C CE2 . PHE A 1 308 ? 20.870 17.968 -6.670 1.000 43.550 0 308 PHE AAA CE2 1 ? +ATOM 2444 C CZ . PHE A 1 308 ? 19.594 18.442 -6.466 1.000 43.814 0 308 PHE AAA CZ 1 ? +ATOM 2445 N N . ALA A 1 309 ? 21.295 16.783 -13.528 1.000 50.012 0 309 ALA AAA N 1 ? +ATOM 2446 C CA . ALA A 1 309 ? 22.050 16.642 -14.764 1.000 52.856 0 309 ALA AAA CA 1 ? +ATOM 2447 C C . ALA A 1 309 ? 21.666 17.701 -15.800 1.000 54.717 0 309 ALA AAA C 1 ? +ATOM 2448 O O . ALA A 1 309 ? 22.463 18.008 -16.677 1.000 56.668 0 309 ALA AAA O 1 ? +ATOM 2449 C CB . ALA A 1 309 ? 21.865 15.250 -15.316 1.000 53.924 0 309 ALA AAA CB 1 ? +ATOM 2450 N N . GLN A 1 310 ? 20.454 18.258 -15.716 1.000 56.880 0 310 GLN AAA N 1 ? +ATOM 2451 C CA . GLN A 1 310 ? 20.036 19.316 -16.628 1.000 59.901 0 310 GLN AAA CA 1 ? +ATOM 2452 C C . GLN A 1 310 ? 20.714 20.640 -16.269 1.000 59.075 0 310 GLN AAA C 1 ? +ATOM 2453 O O . GLN A 1 310 ? 21.003 21.444 -17.153 1.000 60.997 0 310 GLN AAA O 1 ? +ATOM 2454 C CB . GLN A 1 310 ? 18.514 19.490 -16.591 1.000 61.968 0 310 GLN AAA CB 1 ? +ATOM 2455 C CG . GLN A 1 310 ? 17.941 20.198 -17.817 1.000 66.247 0 310 GLN AAA CG 1 ? +ATOM 2456 C CD . GLN A 1 310 ? 16.475 20.550 -17.679 1.000 68.230 0 310 GLN AAA CD 1 ? +ATOM 2457 O OE1 . GLN A 1 310 ? 16.078 21.714 -17.751 1.000 64.996 0 310 GLN AAA OE1 1 ? +ATOM 2458 N NE2 . GLN A 1 310 ? 15.645 19.538 -17.477 1.000 69.145 0 310 GLN AAA NE2 1 ? +ATOM 2459 N N . TYR A 1 311 ? 20.957 20.861 -14.968 1.000 56.487 0 311 TYR AAA N 1 ? +ATOM 2460 C CA . TYR A 1 311 ? 21.291 22.176 -14.438 1.000 53.606 0 311 TYR AAA CA 1 ? +ATOM 2461 C C . TYR A 1 311 ? 22.775 22.292 -14.092 1.000 52.820 0 311 TYR AAA C 1 ? +ATOM 2462 O O . TYR A 1 311 ? 23.312 23.395 -14.026 1.000 52.352 0 311 TYR AAA O 1 ? +ATOM 2463 C CB . TYR A 1 311 ? 20.436 22.450 -13.199 1.000 50.502 0 311 TYR AAA CB 1 ? +ATOM 2464 C CG . TYR A 1 311 ? 18.960 22.453 -13.493 1.000 49.948 0 311 TYR AAA CG 1 ? +ATOM 2465 C CD1 . TYR A 1 311 ? 18.396 23.476 -14.231 1.000 50.014 0 311 TYR AAA CD1 1 ? +ATOM 2466 C CD2 . TYR A 1 311 ? 18.140 21.409 -13.094 1.000 49.388 0 311 TYR AAA CD2 1 ? +ATOM 2467 C CE1 . TYR A 1 311 ? 17.045 23.481 -14.533 1.000 51.915 0 311 TYR AAA CE1 1 ? +ATOM 2468 C CE2 . TYR A 1 311 ? 16.789 21.392 -13.399 1.000 49.144 0 311 TYR AAA CE2 1 ? +ATOM 2469 C CZ . TYR A 1 311 ? 16.240 22.433 -14.123 1.000 50.742 0 311 TYR AAA CZ 1 ? +ATOM 2470 O OH . TYR A 1 311 ? 14.904 22.443 -14.433 1.000 51.182 0 311 TYR AAA OH 1 ? +ATOM 2471 N N . HIS A 1 312 ? 23.432 21.156 -13.861 1.000 52.085 0 312 HIS AAA N 1 ? +ATOM 2472 C CA . HIS A 1 312 ? 24.758 21.157 -13.273 1.000 52.489 0 312 HIS AAA CA 1 ? +ATOM 2473 C C . HIS A 1 312 ? 25.780 21.655 -14.290 1.000 53.206 0 312 HIS AAA C 1 ? +ATOM 2474 O O . HIS A 1 312 ? 25.975 21.026 -15.325 1.000 54.472 0 312 HIS AAA O 1 ? +ATOM 2475 C CB . HIS A 1 312 ? 25.082 19.762 -12.728 1.000 53.401 0 312 HIS AAA CB 1 ? +ATOM 2476 C CG . HIS A 1 312 ? 26.468 19.621 -12.214 1.000 53.191 0 312 HIS AAA CG 1 ? +ATOM 2477 N ND1 . HIS A 1 312 ? 27.045 20.517 -11.339 1.000 51.667 0 312 HIS AAA ND1 1 ? +ATOM 2478 C CD2 . HIS A 1 312 ? 27.389 18.690 -12.465 1.000 53.812 0 312 HIS AAA CD2 1 ? +ATOM 2479 C CE1 . HIS A 1 312 ? 28.278 20.122 -11.074 1.000 52.109 0 312 HIS AAA CE1 1 ? +ATOM 2480 N NE2 . HIS A 1 312 ? 28.504 19.011 -11.742 1.000 54.040 0 312 HIS AAA NE2 1 ? +ATOM 2481 N N . ASP A 1 313 ? 26.405 22.798 -13.975 1.000 54.052 0 313 ASP AAA N 1 ? +ATOM 2482 C CA . ASP A 1 313 ? 27.540 23.331 -14.716 1.000 56.295 0 313 ASP AAA CA 1 ? +ATOM 2483 C C . ASP A 1 313 ? 28.639 23.697 -13.718 1.000 55.877 0 313 ASP AAA C 1 ? +ATOM 2484 O O . ASP A 1 313 ? 28.555 24.742 -13.078 1.000 56.539 0 313 ASP AAA O 1 ? +ATOM 2485 C CB . ASP A 1 313 ? 27.137 24.543 -15.566 1.000 57.042 0 313 ASP AAA CB 1 ? +ATOM 2486 C CG . ASP A 1 313 ? 28.296 25.271 -16.235 1.000 58.226 0 313 ASP AAA CG 1 ? +ATOM 2487 O OD1 . ASP A 1 313 ? 29.437 24.786 -16.129 1.000 57.527 0 313 ASP AAA OD1 1 ? +ATOM 2488 O OD2 . ASP A 1 313 ? 28.051 26.330 -16.853 1.000 59.840 0 313 ASP AAA OD2 1 ? +ATOM 2489 N N . PRO A 1 314 ? 29.713 22.880 -13.575 1.000 57.209 0 314 PRO AAA N 1 ? +ATOM 2490 C CA . PRO A 1 314 ? 30.760 23.131 -12.580 1.000 55.939 0 314 PRO AAA CA 1 ? +ATOM 2491 C C . PRO A 1 314 ? 31.496 24.465 -12.709 1.000 57.174 0 314 PRO AAA C 1 ? +ATOM 2492 O O . PRO A 1 314 ? 31.978 24.992 -11.708 1.000 60.345 0 314 PRO AAA O 1 ? +ATOM 2493 C CB . PRO A 1 314 ? 31.778 22.003 -12.808 1.000 57.310 0 314 PRO AAA CB 1 ? +ATOM 2494 C CG . PRO A 1 314 ? 31.006 20.929 -13.538 1.000 58.515 0 314 PRO AAA CG 1 ? +ATOM 2495 C CD . PRO A 1 314 ? 29.991 21.676 -14.377 1.000 58.635 0 314 PRO AAA CD 1 ? +ATOM 2496 N N . ASP A 1 315 ? 31.581 25.002 -13.935 1.000 57.910 0 315 ASP AAA N 1 ? +ATOM 2497 C CA . ASP A 1 315 ? 32.225 26.284 -14.184 1.000 58.977 0 315 ASP AAA CA 1 ? +ATOM 2498 C C . ASP A 1 315 ? 31.316 27.450 -13.802 1.000 58.113 0 315 ASP AAA C 1 ? +ATOM 2499 O O . ASP A 1 315 ? 31.749 28.598 -13.858 1.000 57.609 0 315 ASP AAA O 1 ? +ATOM 2500 C CB . ASP A 1 315 ? 32.664 26.433 -15.644 1.000 61.411 0 315 ASP AAA CB 1 ? +ATOM 2501 C CG . ASP A 1 315 ? 34.144 26.175 -15.873 1.000 64.679 0 315 ASP AAA CG 1 ? +ATOM 2502 O OD1 . ASP A 1 315 ? 34.880 26.044 -14.867 1.000 64.174 0 315 ASP AAA OD1 1 ? +ATOM 2503 O OD2 . ASP A 1 315 ? 34.556 26.111 -17.060 1.000 67.527 0 315 ASP AAA OD2 1 ? +ATOM 2504 N N . ASP A 1 316 ? 30.064 27.163 -13.431 1.000 57.944 0 316 ASP AAA N 1 ? +ATOM 2505 C CA . ASP A 1 316 ? 29.150 28.204 -12.992 1.000 58.146 0 316 ASP AAA CA 1 ? +ATOM 2506 C C . ASP A 1 316 ? 28.514 27.804 -11.661 1.000 52.943 0 316 ASP AAA C 1 ? +ATOM 2507 O O . ASP A 1 316 ? 27.328 28.042 -11.448 1.000 50.847 0 316 ASP AAA O 1 ? +ATOM 2508 C CB . ASP A 1 316 ? 28.094 28.494 -14.064 1.000 61.128 0 316 ASP AAA CB 1 ? +ATOM 2509 C CG . ASP A 1 316 ? 27.319 29.778 -13.818 1.000 62.712 0 316 ASP AAA CG 1 ? +ATOM 2510 O OD1 . ASP A 1 316 ? 27.779 30.596 -12.993 1.000 62.404 0 316 ASP AAA OD1 1 ? +ATOM 2511 O OD2 . ASP A 1 316 ? 26.248 29.940 -14.434 1.000 64.782 0 316 ASP AAA OD2 1 ? +ATOM 2512 N N . GLU A 1 317 ? 29.311 27.190 -10.777 1.000 50.394 0 317 GLU AAA N 1 ? +ATOM 2513 C CA . GLU A 1 317 ? 28.898 26.926 -9.405 1.000 48.462 0 317 GLU AAA CA 1 ? +ATOM 2514 C C . GLU A 1 317 ? 29.996 27.419 -8.470 1.000 46.499 0 317 GLU AAA C 1 ? +ATOM 2515 O O . GLU A 1 317 ? 30.678 26.624 -7.829 1.000 45.701 0 317 GLU AAA O 1 ? +ATOM 2516 C CB . GLU A 1 317 ? 28.603 25.442 -9.200 1.000 47.543 0 317 GLU AAA CB 1 ? +ATOM 2517 C CG . GLU A 1 317 ? 27.333 25.005 -9.896 1.000 48.691 0 317 GLU AAA CG 1 ? +ATOM 2518 C CD . GLU A 1 317 ? 27.170 23.510 -10.093 1.000 49.540 0 317 GLU AAA CD 1 ? +ATOM 2519 O OE1 . GLU A 1 317 ? 27.989 22.735 -9.538 1.000 48.176 0 317 GLU AAA OE1 1 ? +ATOM 2520 O OE2 . GLU A 1 317 ? 26.225 23.129 -10.818 1.000 49.533 0 317 GLU AAA OE2 1 ? +ATOM 2521 N N . PRO A 1 318 ? 30.179 28.753 -8.360 1.000 44.502 0 318 PRO AAA N 1 ? +ATOM 2522 C CA . PRO A 1 318 ? 31.376 29.319 -7.745 1.000 44.105 0 318 PRO AAA CA 1 ? +ATOM 2523 C C . PRO A 1 318 ? 31.392 29.261 -6.219 1.000 43.215 0 318 PRO AAA C 1 ? +ATOM 2524 O O . PRO A 1 318 ? 30.374 29.007 -5.574 1.000 40.221 0 318 PRO AAA O 1 ? +ATOM 2525 C CB . PRO A 1 318 ? 31.332 30.778 -8.222 1.000 43.706 0 318 PRO AAA CB 1 ? +ATOM 2526 C CG . PRO A 1 318 ? 29.859 31.079 -8.329 1.000 42.992 0 318 PRO AAA CG 1 ? +ATOM 2527 C CD . PRO A 1 318 ? 29.232 29.786 -8.805 1.000 43.887 0 318 PRO AAA CD 1 ? +ATOM 2528 N N . VAL A 1 319 ? 32.588 29.504 -5.677 1.000 43.737 0 319 VAL AAA N 1 ? +ATOM 2529 C CA . VAL A 1 319 ? 32.834 29.555 -4.248 1.000 42.821 0 319 VAL AAA CA 1 ? +ATOM 2530 C C . VAL A 1 319 ? 33.140 31.004 -3.886 1.000 42.143 0 319 VAL AAA C 1 ? +ATOM 2531 O O . VAL A 1 319 ? 33.314 31.837 -4.773 1.000 42.490 0 319 VAL AAA O 1 ? +ATOM 2532 C CB . VAL A 1 319 ? 33.981 28.603 -3.853 1.000 43.808 0 319 VAL AAA CB 1 ? +ATOM 2533 C CG1 . VAL A 1 319 ? 33.590 27.154 -4.071 1.000 43.639 0 319 VAL AAA CG1 1 ? +ATOM 2534 C CG2 . VAL A 1 319 ? 35.283 28.911 -4.585 1.000 45.097 0 319 VAL AAA CG2 1 ? +ATOM 2535 N N . ALA A 1 320 ? 33.207 31.291 -2.581 1.000 40.146 0 320 ALA AAA N 1 ? +ATOM 2536 C CA . ALA A 1 320 ? 33.393 32.650 -2.102 1.000 39.532 0 320 ALA AAA CA 1 ? +ATOM 2537 C C . ALA A 1 320 ? 34.876 32.991 -2.027 1.000 41.486 0 320 ALA AAA C 1 ? +ATOM 2538 O O . ALA A 1 320 ? 35.729 32.107 -1.968 1.000 40.452 0 320 ALA AAA O 1 ? +ATOM 2539 C CB . ALA A 1 320 ? 32.747 32.815 -0.752 1.000 38.768 0 320 ALA AAA CB 1 ? +ATOM 2540 N N . ASP A 1 321 ? 35.150 34.301 -2.015 1.000 43.868 0 321 ASP AAA N 1 ? +ATOM 2541 C CA . ASP A 1 321 ? 36.466 34.832 -1.709 1.000 45.240 0 321 ASP AAA CA 1 ? +ATOM 2542 C C . ASP A 1 321 ? 36.820 34.471 -0.273 1.000 43.258 0 321 ASP AAA C 1 ? +ATOM 2543 O O . ASP A 1 321 ? 35.934 34.221 0.539 1.000 41.905 0 321 ASP AAA O 1 ? +ATOM 2544 C CB . ASP A 1 321 ? 36.503 36.353 -1.881 1.000 48.430 0 321 ASP AAA CB 1 ? +ATOM 2545 C CG . ASP A 1 321 ? 36.277 36.844 -3.303 1.000 51.920 0 321 ASP AAA CG 1 ? +ATOM 2546 O OD1 . ASP A 1 321 ? 36.174 35.996 -4.216 1.000 54.021 0 321 ASP AAA OD1 1 ? +ATOM 2547 O OD2 . ASP A 1 321 ? 36.192 38.077 -3.485 1.000 54.905 0 321 ASP AAA OD2 1 ? +ATOM 2548 N N . PRO A 1 322 ? 38.117 34.433 0.096 1.000 44.729 0 322 PRO AAA N 1 ? +ATOM 2549 C CA . PRO A 1 322 ? 38.501 34.215 1.489 1.000 46.107 0 322 PRO AAA CA 1 ? +ATOM 2550 C C . PRO A 1 322 ? 37.790 35.190 2.423 1.000 47.591 0 322 PRO AAA C 1 ? +ATOM 2551 O O . PRO A 1 322 ? 37.783 36.396 2.185 1.000 50.157 0 322 PRO AAA O 1 ? +ATOM 2552 C CB . PRO A 1 322 ? 40.021 34.424 1.482 1.000 46.767 0 322 PRO AAA CB 1 ? +ATOM 2553 C CG . PRO A 1 322 ? 40.428 34.073 0.067 1.000 47.649 0 322 PRO AAA CG 1 ? +ATOM 2554 C CD . PRO A 1 322 ? 39.279 34.558 -0.795 1.000 46.881 0 322 PRO AAA CD 1 ? +ATOM 2555 N N . TYR A 1 323 ? 37.156 34.625 3.455 1.000 48.636 0 323 TYR AAA N 1 ? +ATOM 2556 C CA . TYR A 1 323 ? 36.449 35.373 4.480 1.000 48.683 0 323 TYR AAA CA 1 ? +ATOM 2557 C C . TYR A 1 323 ? 37.232 35.202 5.777 1.000 48.438 0 323 TYR AAA C 1 ? +ATOM 2558 O O . TYR A 1 323 ? 37.521 34.075 6.175 1.000 46.953 0 323 TYR AAA O 1 ? +ATOM 2559 C CB . TYR A 1 323 ? 35.001 34.874 4.577 1.000 47.831 0 323 TYR AAA CB 1 ? +ATOM 2560 C CG . TYR A 1 323 ? 34.135 35.524 5.632 1.000 48.754 0 323 TYR AAA CG 1 ? +ATOM 2561 C CD1 . TYR A 1 323 ? 33.990 36.902 5.704 1.000 49.748 0 323 TYR AAA CD1 1 ? +ATOM 2562 C CD2 . TYR A 1 323 ? 33.423 34.754 6.542 1.000 48.714 0 323 TYR AAA CD2 1 ? +ATOM 2563 C CE1 . TYR A 1 323 ? 33.185 37.495 6.664 1.000 50.982 0 323 TYR AAA CE1 1 ? +ATOM 2564 C CE2 . TYR A 1 323 ? 32.613 35.330 7.508 1.000 49.092 0 323 TYR AAA CE2 1 ? +ATOM 2565 C CZ . TYR A 1 323 ? 32.494 36.708 7.573 1.000 51.994 0 323 TYR AAA CZ 1 ? +ATOM 2566 O OH . TYR A 1 323 ? 31.688 37.280 8.540 1.000 53.997 0 323 TYR AAA OH 1 ? +ATOM 2567 N N . ASP A 1 324 ? 37.601 36.328 6.395 1.000 50.705 0 324 ASP AAA N 1 ? +ATOM 2568 C CA . ASP A 1 324 ? 38.377 36.339 7.624 1.000 52.774 0 324 ASP AAA CA 1 ? +ATOM 2569 C C . ASP A 1 324 ? 37.433 36.452 8.821 1.000 50.695 0 324 ASP AAA C 1 ? +ATOM 2570 O O . ASP A 1 324 ? 36.768 37.474 8.978 1.000 48.821 0 324 ASP AAA O 1 ? +ATOM 2571 C CB . ASP A 1 324 ? 39.373 37.499 7.606 1.000 57.716 0 324 ASP AAA CB 1 ? +ATOM 2572 C CG . ASP A 1 324 ? 40.006 37.788 8.955 1.000 61.681 0 324 ASP AAA CG 1 ? +ATOM 2573 O OD1 . ASP A 1 324 ? 40.843 36.980 9.397 1.000 64.789 0 324 ASP AAA OD1 1 ? +ATOM 2574 O OD2 . ASP A 1 324 ? 39.641 38.815 9.556 1.000 67.884 0 324 ASP AAA OD2 1 ? +ATOM 2575 N N . GLN A 1 325 ? 37.402 35.403 9.658 1.000 49.712 0 325 GLN AAA N 1 ? +ATOM 2576 C CA . GLN A 1 325 ? 36.542 35.345 10.832 1.000 49.840 0 325 GLN AAA CA 1 ? +ATOM 2577 C C . GLN A 1 325 ? 37.369 35.320 12.117 1.000 48.628 0 325 GLN AAA C 1 ? +ATOM 2578 O O . GLN A 1 325 ? 36.937 34.745 13.114 1.000 46.034 0 325 GLN AAA O 1 ? +ATOM 2579 C CB . GLN A 1 325 ? 35.685 34.076 10.837 1.000 51.563 0 325 GLN AAA CB 1 ? +ATOM 2580 C CG . GLN A 1 325 ? 34.771 33.906 9.634 1.000 52.360 0 325 GLN AAA CG 1 ? +ATOM 2581 C CD . GLN A 1 325 ? 33.770 32.798 9.872 1.000 52.798 0 325 GLN AAA CD 1 ? +ATOM 2582 O OE1 . GLN A 1 325 ? 32.986 32.850 10.820 1.000 52.998 0 325 GLN AAA OE1 1 ? +ATOM 2583 N NE2 . GLN A 1 325 ? 33.797 31.778 9.025 1.000 50.077 0 325 GLN AAA NE2 1 ? +ATOM 2584 N N . SER A 1 326 ? 38.550 35.945 12.109 1.000 49.129 0 326 SER AAA N 1 ? +ATOM 2585 C CA . SER A 1 326 ? 39.378 35.987 13.305 1.000 51.593 0 326 SER AAA CA 1 ? +ATOM 2586 C C . SER A 1 326 ? 38.736 36.853 14.393 1.000 51.307 0 326 SER AAA C 1 ? +ATOM 2587 O O . SER A 1 326 ? 39.120 36.760 15.554 1.000 53.441 0 326 SER AAA O 1 ? +ATOM 2588 C CB . SER A 1 326 ? 40.773 36.453 12.983 1.000 53.361 0 326 SER AAA CB 1 ? +ATOM 2589 O OG . SER A 1 326 ? 40.747 37.700 12.311 1.000 53.878 0 326 SER AAA OG 1 ? +ATOM 2590 N N . PHE A 1 327 ? 37.755 37.687 14.024 1.000 50.549 0 327 PHE AAA N 1 ? +ATOM 2591 C CA . PHE A 1 327 ? 36.994 38.451 15.000 1.000 50.866 0 327 PHE AAA CA 1 ? +ATOM 2592 C C . PHE A 1 327 ? 36.243 37.519 15.949 1.000 52.414 0 327 PHE AAA C 1 ? +ATOM 2593 O O . PHE A 1 327 ? 35.968 37.904 17.082 1.000 54.234 0 327 PHE AAA O 1 ? +ATOM 2594 C CB . PHE A 1 327 ? 36.012 39.414 14.322 1.000 50.221 0 327 PHE AAA CB 1 ? +ATOM 2595 C CG . PHE A 1 327 ? 34.780 38.779 13.720 1.000 47.484 0 327 PHE AAA CG 1 ? +ATOM 2596 C CD1 . PHE A 1 327 ? 33.615 38.643 14.463 1.000 46.345 0 327 PHE AAA CD1 1 ? +ATOM 2597 C CD2 . PHE A 1 327 ? 34.760 38.371 12.394 1.000 46.027 0 327 PHE AAA CD2 1 ? +ATOM 2598 C CE1 . PHE A 1 327 ? 32.477 38.070 13.910 1.000 44.512 0 327 PHE AAA CE1 1 ? +ATOM 2599 C CE2 . PHE A 1 327 ? 33.620 37.803 11.844 1.000 44.786 0 327 PHE AAA CE2 1 ? +ATOM 2600 C CZ . PHE A 1 327 ? 32.482 37.649 12.602 1.000 43.109 0 327 PHE AAA CZ 1 ? +ATOM 2601 N N . GLU A 1 328 ? 35.921 36.299 15.490 1.000 52.371 0 328 GLU AAA N 1 ? +ATOM 2602 C CA . GLU A 1 328 ? 35.079 35.382 16.245 1.000 53.251 0 328 GLU AAA CA 1 ? +ATOM 2603 C C . GLU A 1 328 ? 35.752 34.943 17.545 1.000 56.514 0 328 GLU AAA C 1 ? +ATOM 2604 O O . GLU A 1 328 ? 35.067 34.540 18.484 1.000 56.585 0 328 GLU AAA O 1 ? +ATOM 2605 C CB . GLU A 1 328 ? 34.735 34.153 15.406 1.000 52.768 0 328 GLU AAA CB 1 ? +ATOM 2606 C CG . GLU A 1 328 ? 33.755 34.441 14.283 1.000 53.279 0 328 GLU AAA CG 1 ? +ATOM 2607 C CD . GLU A 1 328 ? 32.301 34.611 14.698 1.000 54.386 0 328 GLU AAA CD 1 ? +ATOM 2608 O OE1 . GLU A 1 328 ? 32.024 34.620 15.918 1.000 55.584 0 328 GLU AAA OE1 1 ? +ATOM 2609 O OE2 . GLU A 1 328 ? 31.442 34.723 13.796 1.000 52.011 0 328 GLU AAA OE2 1 ? +ATOM 2610 N N . SER A 1 329 ? 37.087 35.025 17.591 1.000 59.032 0 329 SER AAA N 1 ? +ATOM 2611 C CA . SER A 1 329 ? 37.852 34.596 18.752 1.000 60.853 0 329 SER AAA CA 1 ? +ATOM 2612 C C . SER A 1 329 ? 38.007 35.731 19.762 1.000 63.100 0 329 SER AAA C 1 ? +ATOM 2613 O O . SER A 1 329 ? 38.448 35.492 20.883 1.000 65.087 0 329 SER AAA O 1 ? +ATOM 2614 C CB . SER A 1 329 ? 39.199 34.102 18.329 1.000 62.002 0 329 SER AAA CB 1 ? +ATOM 2615 O OG . SER A 1 329 ? 39.996 35.185 17.872 1.000 63.487 0 329 SER AAA OG 1 ? +ATOM 2616 N N . ARG A 1 330 ? 37.677 36.963 19.352 1.000 61.853 0 330 ARG AAA N 1 ? +ATOM 2617 C CA . ARG A 1 330 ? 37.966 38.141 20.152 1.000 61.785 0 330 ARG AAA CA 1 ? +ATOM 2618 C C . ARG A 1 330 ? 36.840 38.375 21.156 1.000 61.371 0 330 ARG AAA C 1 ? +ATOM 2619 O O . ARG A 1 330 ? 35.681 38.085 20.871 1.000 58.142 0 330 ARG AAA O 1 ? +ATOM 2620 C CB . ARG A 1 330 ? 38.196 39.340 19.227 1.000 63.016 0 330 ARG AAA CB 1 ? +ATOM 2621 C CG . ARG A 1 330 ? 39.593 39.372 18.623 1.000 65.587 0 330 ARG AAA CG 1 ? +ATOM 2622 C CD . ARG A 1 330 ? 39.718 40.106 17.302 1.000 65.913 0 330 ARG AAA CD 1 ? +ATOM 2623 N NE . ARG A 1 330 ? 39.006 41.375 17.246 1.000 67.947 0 330 ARG AAA NE 1 ? +ATOM 2624 C CZ . ARG A 1 330 ? 39.550 42.569 17.475 1.000 70.555 0 330 ARG AAA CZ 1 ? +ATOM 2625 N NH1 . ARG A 1 330 ? 40.715 42.671 18.089 1.000 73.830 0 330 ARG AAA NH1 1 ? +ATOM 2626 N NH2 . ARG A 1 330 ? 38.891 43.666 17.146 1.000 71.321 0 330 ARG AAA NH2 1 ? +ATOM 2627 N N . ASP A 1 331 ? 37.213 38.882 22.340 1.000 65.301 0 331 ASP AAA N 1 ? +ATOM 2628 C CA . ASP A 1 331 ? 36.269 39.301 23.365 1.000 66.798 0 331 ASP AAA CA 1 ? +ATOM 2629 C C . ASP A 1 331 ? 36.410 40.802 23.583 1.000 62.883 0 331 ASP AAA C 1 ? +ATOM 2630 O O . ASP A 1 331 ? 37.396 41.253 24.163 1.000 65.610 0 331 ASP AAA O 1 ? +ATOM 2631 C CB . ASP A 1 331 ? 36.490 38.566 24.692 1.000 73.190 0 331 ASP AAA CB 1 ? +ATOM 2632 C CG . ASP A 1 331 ? 35.849 37.190 24.760 1.000 77.671 0 331 ASP AAA CG 1 ? +ATOM 2633 O OD1 . ASP A 1 331 ? 35.491 36.649 23.691 1.000 79.409 0 331 ASP AAA OD1 1 ? +ATOM 2634 O OD2 . ASP A 1 331 ? 35.690 36.678 25.886 1.000 82.741 0 331 ASP AAA OD2 1 ? +ATOM 2635 N N . LEU A 1 332 ? 35.397 41.556 23.147 1.000 57.633 0 332 LEU AAA N 1 ? +ATOM 2636 C CA . LEU A 1 332 ? 35.465 43.007 23.117 1.000 56.637 0 332 LEU AAA CA 1 ? +ATOM 2637 C C . LEU A 1 332 ? 34.315 43.608 23.923 1.000 55.582 0 332 LEU AAA C 1 ? +ATOM 2638 O O . LEU A 1 332 ? 33.423 42.898 24.379 1.000 56.177 0 332 LEU AAA O 1 ? +ATOM 2639 C CB . LEU A 1 332 ? 35.405 43.462 21.655 1.000 55.075 0 332 LEU AAA CB 1 ? +ATOM 2640 C CG . LEU A 1 332 ? 36.392 42.783 20.703 1.000 53.965 0 332 LEU AAA CG 1 ? +ATOM 2641 C CD1 . LEU A 1 332 ? 36.248 43.337 19.290 1.000 52.750 0 332 LEU AAA CD1 1 ? +ATOM 2642 C CD2 . LEU A 1 332 ? 37.824 42.943 21.192 1.000 53.821 0 332 LEU AAA CD2 1 ? +ATOM 2643 N N . LEU A 1 333 ? 34.371 44.933 24.089 1.000 54.391 0 333 LEU AAA N 1 ? +ATOM 2644 C CA . LEU A 1 333 ? 33.300 45.717 24.682 1.000 53.653 0 333 LEU AAA CA 1 ? +ATOM 2645 C C . LEU A 1 333 ? 32.330 46.167 23.594 1.000 52.095 0 333 LEU AAA C 1 ? +ATOM 2646 O O . LEU A 1 333 ? 32.615 46.052 22.404 1.000 52.138 0 333 LEU AAA O 1 ? +ATOM 2647 C CB . LEU A 1 333 ? 33.917 46.921 25.402 1.000 56.262 0 333 LEU AAA CB 1 ? +ATOM 2648 C CG . LEU A 1 333 ? 34.226 46.720 26.886 1.000 58.910 0 333 LEU AAA CG 1 ? +ATOM 2649 C CD1 . LEU A 1 333 ? 35.076 45.474 27.129 1.000 59.108 0 333 LEU AAA CD1 1 ? +ATOM 2650 C CD2 . LEU A 1 333 ? 34.916 47.951 27.450 1.000 60.938 0 333 LEU AAA CD2 1 ? +ATOM 2651 N N . ILE A 1 334 ? 31.187 46.706 24.024 1.000 52.512 0 334 ILE AAA N 1 ? +ATOM 2652 C CA . ILE A 1 334 ? 30.127 47.092 23.109 1.000 52.485 0 334 ILE AAA CA 1 ? +ATOM 2653 C C . ILE A 1 334 ? 30.627 48.168 22.151 1.000 54.404 0 334 ILE AAA C 1 ? +ATOM 2654 O O . ILE A 1 334 ? 30.340 48.105 20.960 1.000 54.523 0 334 ILE AAA O 1 ? +ATOM 2655 C CB . ILE A 1 334 ? 28.871 47.539 23.882 1.000 52.195 0 334 ILE AAA CB 1 ? +ATOM 2656 C CG1 . ILE A 1 334 ? 28.182 46.338 24.539 1.000 51.735 0 334 ILE AAA CG1 1 ? +ATOM 2657 C CG2 . ILE A 1 334 ? 27.919 48.306 22.973 1.000 51.118 0 334 ILE AAA CG2 1 ? +ATOM 2658 C CD1 . ILE A 1 334 ? 27.172 46.699 25.601 1.000 51.895 0 334 ILE AAA CD1 1 ? +ATOM 2659 N N . ASP A 1 335 ? 31.375 49.146 22.666 1.000 58.973 0 335 ASP AAA N 1 ? +ATOM 2660 C CA . ASP A 1 335 ? 31.767 50.288 21.859 1.000 62.970 0 335 ASP AAA CA 1 ? +ATOM 2661 C C . ASP A 1 335 ? 32.877 49.884 20.886 1.000 60.955 0 335 ASP AAA C 1 ? +ATOM 2662 O O . ASP A 1 335 ? 33.075 50.555 19.873 1.000 60.658 0 335 ASP AAA O 1 ? +ATOM 2663 C CB . ASP A 1 335 ? 32.152 51.486 22.732 1.000 69.207 0 335 ASP AAA CB 1 ? +ATOM 2664 C CG . ASP A 1 335 ? 31.736 52.815 22.120 1.000 74.218 0 335 ASP AAA CG 1 ? +ATOM 2665 O OD1 . ASP A 1 335 ? 32.201 53.116 20.993 1.000 76.406 0 335 ASP AAA OD1 1 ? +ATOM 2666 O OD2 . ASP A 1 335 ? 30.922 53.526 22.758 1.000 74.456 0 335 ASP AAA OD2 1 ? +ATOM 2667 N N . GLU A 1 336 ? 33.589 48.788 21.190 1.000 59.229 0 336 GLU AAA N 1 ? +ATOM 2668 C CA . GLU A 1 336 ? 34.576 48.230 20.273 1.000 58.646 0 336 GLU AAA CA 1 ? +ATOM 2669 C C . GLU A 1 336 ? 33.853 47.536 19.116 1.000 54.282 0 336 GLU AAA C 1 ? +ATOM 2670 O O . GLU A 1 336 ? 34.141 47.811 17.952 1.000 53.537 0 336 GLU AAA O 1 ? +ATOM 2671 C CB . GLU A 1 336 ? 35.532 47.290 21.016 1.000 60.610 0 336 GLU AAA CB 1 ? +ATOM 2672 C CG . GLU A 1 336 ? 36.337 47.986 22.110 1.000 64.381 0 336 GLU AAA CG 1 ? +ATOM 2673 C CD . GLU A 1 336 ? 37.308 47.114 22.894 1.000 65.967 0 336 GLU AAA CD 1 ? +ATOM 2674 O OE1 . GLU A 1 336 ? 36.876 46.074 23.432 1.000 65.249 0 336 GLU AAA OE1 1 ? +ATOM 2675 O OE2 . GLU A 1 336 ? 38.495 47.490 22.987 1.000 68.463 0 336 GLU AAA OE2 1 ? +ATOM 2676 N N . TRP A 1 337 ? 32.909 46.644 19.449 1.000 50.721 0 337 TRP AAA N 1 ? +ATOM 2677 C CA . TRP A 1 337 ? 32.028 46.025 18.468 1.000 46.999 0 337 TRP AAA CA 1 ? +ATOM 2678 C C . TRP A 1 337 ? 31.281 47.081 17.658 1.000 46.088 0 337 TRP AAA C 1 ? +ATOM 2679 O O . TRP A 1 337 ? 31.115 46.925 16.452 1.000 44.204 0 337 TRP AAA O 1 ? +ATOM 2680 C CB . TRP A 1 337 ? 31.024 45.085 19.143 1.000 45.792 0 337 TRP AAA CB 1 ? +ATOM 2681 C CG . TRP A 1 337 ? 31.608 43.805 19.647 1.000 45.841 0 337 TRP AAA CG 1 ? +ATOM 2682 C CD1 . TRP A 1 337 ? 31.498 43.294 20.906 1.000 46.777 0 337 TRP AAA CD1 1 ? +ATOM 2683 C CD2 . TRP A 1 337 ? 32.385 42.860 18.895 1.000 46.100 0 337 TRP AAA CD2 1 ? +ATOM 2684 N NE1 . TRP A 1 337 ? 32.157 42.099 20.992 1.000 47.560 0 337 TRP AAA NE1 1 ? +ATOM 2685 C CE2 . TRP A 1 337 ? 32.708 41.805 19.774 1.000 47.249 0 337 TRP AAA CE2 1 ? +ATOM 2686 C CE3 . TRP A 1 337 ? 32.833 42.799 17.571 1.000 45.817 0 337 TRP AAA CE3 1 ? +ATOM 2687 C CZ2 . TRP A 1 337 ? 33.470 40.708 19.370 1.000 48.089 0 337 TRP AAA CZ2 1 ? +ATOM 2688 C CZ3 . TRP A 1 337 ? 33.576 41.712 17.170 1.000 46.487 0 337 TRP AAA CZ3 1 ? +ATOM 2689 C CH2 . TRP A 1 337 ? 33.894 40.686 18.061 1.000 47.649 0 337 TRP AAA CH2 1 ? +ATOM 2690 N N . LYS A 1 338 ? 30.806 48.132 18.339 1.000 46.769 0 338 LYS AAA N 1 ? +ATOM 2691 C CA . LYS A 1 338 ? 30.044 49.185 17.691 1.000 46.776 0 338 LYS AAA CA 1 ? +ATOM 2692 C C . LYS A 1 338 ? 30.939 49.931 16.711 1.000 47.156 0 338 LYS AAA C 1 ? +ATOM 2693 O O . LYS A 1 338 ? 30.527 50.240 15.596 1.000 47.122 0 338 LYS AAA O 1 ? +ATOM 2694 C CB . LYS A 1 338 ? 29.478 50.172 18.716 1.000 48.541 0 338 LYS AAA CB 1 ? +ATOM 2695 C CG . LYS A 1 338 ? 28.674 51.318 18.116 1.000 50.012 0 338 LYS AAA CG 1 ? +ATOM 2696 C CD . LYS A 1 338 ? 28.342 52.425 19.089 1.000 51.414 0 338 LYS AAA CD 1 ? +ATOM 2697 C CE . LYS A 1 338 ? 27.428 51.977 20.208 1.000 52.099 0 338 LYS AAA CE 1 ? +ATOM 2698 N NZ . LYS A 1 338 ? 26.825 53.134 20.908 1.000 53.732 0 338 LYS AAA NZ 1 ? +ATOM 2699 N N . SER A 1 339 ? 32.162 50.230 17.156 1.000 48.872 0 339 SER AAA N 1 ? +ATOM 2700 C CA . SER A 1 339 ? 33.093 51.014 16.366 1.000 50.304 0 339 SER AAA CA 1 ? +ATOM 2701 C C . SER A 1 339 ? 33.436 50.257 15.083 1.000 49.160 0 339 SER AAA C 1 ? +ATOM 2702 O O . SER A 1 339 ? 33.375 50.820 13.991 1.000 48.736 0 339 SER AAA O 1 ? +ATOM 2703 C CB . SER A 1 339 ? 34.313 51.349 17.182 1.000 53.149 0 339 SER AAA CB 1 ? +ATOM 2704 O OG . SER A 1 339 ? 35.234 52.125 16.428 1.000 59.527 0 339 SER AAA OG 1 ? +ATOM 2705 N N . LEU A 1 340 ? 33.774 48.969 15.235 1.000 47.839 0 340 LEU AAA N 1 ? +ATOM 2706 C CA . LEU A 1 340 ? 34.023 48.081 14.110 1.000 45.848 0 340 LEU AAA CA 1 ? +ATOM 2707 C C . LEU A 1 340 ? 32.813 48.059 13.178 1.000 44.739 0 340 LEU AAA C 1 ? +ATOM 2708 O O . LEU A 1 340 ? 32.977 48.073 11.960 1.000 45.247 0 340 LEU AAA O 1 ? +ATOM 2709 C CB . LEU A 1 340 ? 34.344 46.681 14.643 1.000 46.091 0 340 LEU AAA CB 1 ? +ATOM 2710 C CG . LEU A 1 340 ? 35.758 46.487 15.195 1.000 47.407 0 340 LEU AAA CG 1 ? +ATOM 2711 C CD1 . LEU A 1 340 ? 35.877 45.169 15.943 1.000 46.782 0 340 LEU AAA CD1 1 ? +ATOM 2712 C CD2 . LEU A 1 340 ? 36.797 46.544 14.082 1.000 47.726 0 340 LEU AAA CD2 1 ? +ATOM 2713 N N . THR A 1 341 ? 31.602 48.032 13.748 1.000 43.329 0 341 THR AAA N 1 ? +ATOM 2714 C CA . THR A 1 341 ? 30.390 48.041 12.946 1.000 42.671 0 341 THR AAA CA 1 ? +ATOM 2715 C C . THR A 1 341 ? 30.268 49.371 12.206 1.000 43.431 0 341 THR AAA C 1 ? +ATOM 2716 O O . THR A 1 341 ? 29.941 49.381 11.021 1.000 41.711 0 341 THR AAA O 1 ? +ATOM 2717 C CB . THR A 1 341 ? 29.137 47.764 13.790 1.000 42.062 0 341 THR AAA CB 1 ? +ATOM 2718 O OG1 . THR A 1 341 ? 29.334 46.547 14.508 1.000 41.975 0 341 THR AAA OG1 1 ? +ATOM 2719 C CG2 . THR A 1 341 ? 27.873 47.653 12.961 1.000 40.470 0 341 THR AAA CG2 1 ? +ATOM 2720 N N . TYR A 1 342 ? 30.533 50.481 12.907 1.000 45.556 0 342 TYR AAA N 1 ? +ATOM 2721 C CA . TYR A 1 342 ? 30.412 51.808 12.318 1.000 48.076 0 342 TYR AAA CA 1 ? +ATOM 2722 C C . TYR A 1 342 ? 31.326 51.928 11.100 1.000 50.274 0 342 TYR AAA C 1 ? +ATOM 2723 O O . TYR A 1 342 ? 30.910 52.459 10.073 1.000 49.449 0 342 TYR AAA O 1 ? +ATOM 2724 C CB . TYR A 1 342 ? 30.721 52.904 13.342 1.000 49.401 0 342 TYR AAA CB 1 ? +ATOM 2725 C CG . TYR A 1 342 ? 30.424 54.304 12.865 1.000 51.002 0 342 TYR AAA CG 1 ? +ATOM 2726 C CD1 . TYR A 1 342 ? 29.150 54.665 12.449 1.000 51.423 0 342 TYR AAA CD1 1 ? +ATOM 2727 C CD2 . TYR A 1 342 ? 31.417 55.271 12.805 1.000 53.056 0 342 TYR AAA CD2 1 ? +ATOM 2728 C CE1 . TYR A 1 342 ? 28.871 55.947 11.999 1.000 53.508 0 342 TYR AAA CE1 1 ? +ATOM 2729 C CE2 . TYR A 1 342 ? 31.156 56.557 12.357 1.000 54.211 0 342 TYR AAA CE2 1 ? +ATOM 2730 C CZ . TYR A 1 342 ? 29.877 56.899 11.953 1.000 54.626 0 342 TYR AAA CZ 1 ? +ATOM 2731 O OH . TYR A 1 342 ? 29.612 58.176 11.516 1.000 55.846 0 342 TYR AAA OH 1 ? +ATOM 2732 N N . ASP A 1 343 ? 32.556 51.411 11.224 1.000 54.072 0 343 ASP AAA N 1 ? +ATOM 2733 C CA . ASP A 1 343 ? 33.518 51.378 10.130 1.000 59.196 0 343 ASP AAA CA 1 ? +ATOM 2734 C C . ASP A 1 343 ? 32.968 50.640 8.910 1.000 57.512 0 343 ASP AAA C 1 ? +ATOM 2735 O O . ASP A 1 343 ? 33.293 51.011 7.784 1.000 58.169 0 343 ASP AAA O 1 ? +ATOM 2736 C CB . ASP A 1 343 ? 34.826 50.700 10.544 1.000 64.729 0 343 ASP AAA CB 1 ? +ATOM 2737 C CG . ASP A 1 343 ? 35.816 51.642 11.200 1.000 72.150 0 343 ASP AAA CG 1 ? +ATOM 2738 O OD1 . ASP A 1 343 ? 36.335 52.521 10.484 1.000 78.307 0 343 ASP AAA OD1 1 ? +ATOM 2739 O OD2 . ASP A 1 343 ? 36.050 51.494 12.420 1.000 78.516 0 343 ASP AAA OD2 1 ? +ATOM 2740 N N . GLU A 1 344 ? 32.181 49.579 9.137 1.000 53.479 0 344 GLU AAA N 1 ? +ATOM 2741 C CA . GLU A 1 344 ? 31.636 48.779 8.050 1.000 52.665 0 344 GLU AAA CA 1 ? +ATOM 2742 C C . GLU A 1 344 ? 30.498 49.524 7.352 1.000 49.949 0 344 GLU AAA C 1 ? +ATOM 2743 O O . GLU A 1 344 ? 30.357 49.419 6.140 1.000 48.233 0 344 GLU AAA O 1 ? +ATOM 2744 C CB . GLU A 1 344 ? 31.157 47.413 8.552 1.000 53.963 0 344 GLU AAA CB 1 ? +ATOM 2745 C CG . GLU A 1 344 ? 32.287 46.466 8.912 1.000 55.394 0 344 GLU AAA CG 1 ? +ATOM 2746 C CD . GLU A 1 344 ? 33.147 46.008 7.744 1.000 59.088 0 344 GLU AAA CD 1 ? +ATOM 2747 O OE1 . GLU A 1 344 ? 32.689 46.122 6.582 1.000 59.399 0 344 GLU AAA OE1 1 ? +ATOM 2748 O OE2 . GLU A 1 344 ? 34.287 45.557 7.995 1.000 59.564 0 344 GLU AAA OE2 1 ? +ATOM 2749 N N . VAL A 1 345 ? 29.679 50.261 8.108 1.000 49.173 0 345 VAL AAA N 1 ? +ATOM 2750 C CA . VAL A 1 345 ? 28.591 51.017 7.506 1.000 50.893 0 345 VAL AAA CA 1 ? +ATOM 2751 C C . VAL A 1 345 ? 29.182 52.087 6.590 1.000 55.117 0 345 VAL AAA C 1 ? +ATOM 2752 O O . VAL A 1 345 ? 28.744 52.240 5.453 1.000 55.702 0 345 VAL AAA O 1 ? +ATOM 2753 C CB . VAL A 1 345 ? 27.660 51.641 8.563 1.000 50.191 0 345 VAL AAA CB 1 ? +ATOM 2754 C CG1 . VAL A 1 345 ? 26.634 52.571 7.933 1.000 51.221 0 345 VAL AAA CG1 1 ? +ATOM 2755 C CG2 . VAL A 1 345 ? 26.959 50.582 9.397 1.000 48.714 0 345 VAL AAA CG2 1 ? +ATOM 2756 N N . ILE A 1 346 ? 30.188 52.809 7.102 1.000 58.670 0 346 ILE AAA N 1 ? +ATOM 2757 C CA . ILE A 1 346 ? 30.777 53.954 6.422 1.000 60.145 0 346 ILE AAA CA 1 ? +ATOM 2758 C C . ILE A 1 346 ? 31.478 53.500 5.143 1.000 61.317 0 346 ILE AAA C 1 ? +ATOM 2759 O O . ILE A 1 346 ? 31.405 54.185 4.128 1.000 63.226 0 346 ILE AAA O 1 ? +ATOM 2760 C CB . ILE A 1 346 ? 31.743 54.700 7.369 1.000 61.392 0 346 ILE AAA CB 1 ? +ATOM 2761 C CG1 . ILE A 1 346 ? 31.013 55.326 8.563 1.000 60.886 0 346 ILE AAA CG1 1 ? +ATOM 2762 C CG2 . ILE A 1 346 ? 32.572 55.728 6.615 1.000 63.573 0 346 ILE AAA CG2 1 ? +ATOM 2763 C CD1 . ILE A 1 346 ? 29.881 56.257 8.196 1.000 61.345 0 346 ILE AAA CD1 1 ? +ATOM 2764 N N . SER A 1 347 ? 32.157 52.349 5.210 1.000 61.358 0 347 SER AAA N 1 ? +ATOM 2765 C CA . SER A 1 347 ? 32.975 51.852 4.114 1.000 60.851 0 347 SER AAA CA 1 ? +ATOM 2766 C C . SER A 1 347 ? 32.118 51.343 2.958 1.000 59.613 0 347 SER AAA C 1 ? +ATOM 2767 O O . SER A 1 347 ? 32.591 51.290 1.827 1.000 59.830 0 347 SER AAA O 1 ? +ATOM 2768 C CB . SER A 1 347 ? 33.908 50.763 4.590 1.000 60.710 0 347 SER AAA CB 1 ? +ATOM 2769 O OG . SER A 1 347 ? 35.049 51.316 5.228 1.000 63.150 0 347 SER AAA OG 1 ? +ATOM 2770 N N . PHE A 1 348 ? 30.875 50.950 3.252 1.000 58.659 0 348 PHE AAA N 1 ? +ATOM 2771 C CA . PHE A 1 348 ? 30.086 50.144 2.335 1.000 58.666 0 348 PHE AAA CA 1 ? +ATOM 2772 C C . PHE A 1 348 ? 29.987 50.798 0.958 1.000 62.091 0 348 PHE AAA C 1 ? +ATOM 2773 O O . PHE A 1 348 ? 29.697 51.987 0.857 1.000 61.576 0 348 PHE AAA O 1 ? +ATOM 2774 C CB . PHE A 1 348 ? 28.681 49.916 2.892 1.000 56.849 0 348 PHE AAA CB 1 ? +ATOM 2775 C CG . PHE A 1 348 ? 27.732 49.340 1.875 1.000 55.484 0 348 PHE AAA CG 1 ? +ATOM 2776 C CD1 . PHE A 1 348 ? 27.831 48.014 1.489 1.000 53.928 0 348 PHE AAA CD1 1 ? +ATOM 2777 C CD2 . PHE A 1 348 ? 26.784 50.141 1.261 1.000 55.652 0 348 PHE AAA CD2 1 ? +ATOM 2778 C CE1 . PHE A 1 348 ? 26.971 47.492 0.537 1.000 54.926 0 348 PHE AAA CE1 1 ? +ATOM 2779 C CE2 . PHE A 1 348 ? 25.928 49.617 0.306 1.000 55.834 0 348 PHE AAA CE2 1 ? +ATOM 2780 C CZ . PHE A 1 348 ? 26.018 48.292 -0.050 1.000 54.690 0 348 PHE AAA CZ 1 ? +ATOM 2781 N N . VAL A 1 349 ? 30.196 49.984 -0.089 1.000 65.062 0 349 VAL AAA N 1 ? +ATOM 2782 C CA . VAL A 1 349 ? 30.111 50.415 -1.477 1.000 68.167 0 349 VAL AAA CA 1 ? +ATOM 2783 C C . VAL A 1 349 ? 28.957 49.669 -2.144 1.000 67.433 0 349 VAL AAA C 1 ? +ATOM 2784 O O . VAL A 1 349 ? 29.016 48.447 -2.267 1.000 67.650 0 349 VAL AAA O 1 ? +ATOM 2785 C CB . VAL A 1 349 ? 31.433 50.145 -2.227 1.000 71.168 0 349 VAL AAA CB 1 ? +ATOM 2786 C CG1 . VAL A 1 349 ? 31.344 50.525 -3.701 1.000 72.635 0 349 VAL AAA CG1 1 ? +ATOM 2787 C CG2 . VAL A 1 349 ? 32.619 50.836 -1.568 1.000 72.292 0 349 VAL AAA CG2 1 ? +ATOM 2788 N N . PRO A 1 350 ? 27.891 50.353 -2.624 1.000 67.881 0 350 PRO AAA N 1 ? +ATOM 2789 C CA . PRO A 1 350 ? 26.786 49.665 -3.291 1.000 69.174 0 350 PRO AAA CA 1 ? +ATOM 2790 C C . PRO A 1 350 ? 27.265 48.977 -4.565 1.000 75.703 0 350 PRO AAA C 1 ? +ATOM 2791 O O . PRO A 1 350 ? 28.156 49.482 -5.246 1.000 78.067 0 350 PRO AAA O 1 ? +ATOM 2792 C CB . PRO A 1 350 ? 25.773 50.774 -3.603 1.000 67.982 0 350 PRO AAA CB 1 ? +ATOM 2793 C CG . PRO A 1 350 ? 26.595 52.043 -3.603 1.000 69.426 0 350 PRO AAA CG 1 ? +ATOM 2794 C CD . PRO A 1 350 ? 27.694 51.809 -2.586 1.000 69.226 0 350 PRO AAA CD 1 ? +ATOM 2795 N N . PRO A 1 351 ? 26.691 47.809 -4.927 1.000 83.011 0 351 PRO AAA N 1 ? +ATOM 2796 C CA . PRO A 1 351 ? 27.165 47.048 -6.083 1.000 89.798 0 351 PRO AAA CA 1 ? +ATOM 2797 C C . PRO A 1 351 ? 26.864 47.791 -7.385 1.000 96.287 0 351 PRO AAA C 1 ? +ATOM 2798 O O . PRO A 1 351 ? 25.839 48.464 -7.484 1.000 95.399 0 351 PRO AAA O 1 ? +ATOM 2799 C CB . PRO A 1 351 ? 26.401 45.720 -5.973 1.000 87.764 0 351 PRO AAA CB 1 ? +ATOM 2800 C CG . PRO A 1 351 ? 25.129 46.082 -5.231 1.000 85.034 0 351 PRO AAA CG 1 ? +ATOM 2801 C CD . PRO A 1 351 ? 25.535 47.180 -4.270 1.000 83.821 0 351 PRO AAA CD 1 ? +ATOM 2802 N N . PRO A 1 352 ? 27.747 47.714 -8.411 1.000 102.744 0 352 PRO AAA N 1 ? +ATOM 2803 C CA . PRO A 1 352 ? 27.549 48.456 -9.658 1.000 107.580 0 352 PRO AAA CA 1 ? +ATOM 2804 C C . PRO A 1 352 ? 26.240 48.082 -10.351 1.000 110.634 0 352 PRO AAA C 1 ? +ATOM 2805 O O . PRO A 1 352 ? 25.865 46.911 -10.375 1.000 109.133 0 352 PRO AAA O 1 ? +ATOM 2806 C CB . PRO A 1 352 ? 28.751 48.066 -10.535 1.000 106.972 0 352 PRO AAA CB 1 ? +ATOM 2807 C CG . PRO A 1 352 ? 29.785 47.545 -9.557 1.000 106.106 0 352 PRO AAA CG 1 ? +ATOM 2808 C CD . PRO A 1 352 ? 28.987 46.921 -8.429 1.000 103.709 0 352 PRO AAA CD 1 ? +ATOM 2809 N N . LEU A 1 353 ? 25.566 49.099 -10.908 1.000 112.431 0 353 LEU AAA N 1 ? +ATOM 2810 C CA . LEU A 1 353 ? 24.295 48.939 -11.600 1.000 112.956 0 353 LEU AAA CA 1 ? +ATOM 2811 C C . LEU A 1 353 ? 23.285 48.245 -10.678 1.000 105.480 0 353 LEU AAA C 1 ? +ATOM 2812 O O . LEU A 1 353 ? 22.197 48.822 -10.497 1.000 99.787 0 353 LEU AAA O 1 ? +ATOM 2813 C CB . LEU A 1 353 ? 24.498 48.143 -12.897 1.000 116.572 0 353 LEU AAA CB 1 ? +ATOM 2814 C CG . LEU A 1 353 ? 25.433 48.755 -13.945 1.000 119.780 0 353 LEU AAA CG 1 ? +ATOM 2815 C CD1 . LEU A 1 353 ? 25.268 50.268 -14.028 1.000 120.689 0 353 LEU AAA CD1 1 ? +ATOM 2816 C CD2 . LEU A 1 353 ? 26.888 48.388 -13.678 1.000 119.225 0 353 LEU AAA CD2 1 ? +ATOM 2817 N N . GLU B 1 4 ? 4.620 12.857 34.744 1.000 103.411 0 4 GLU BBB N 1 ? +ATOM 2818 C CA . GLU B 1 4 ? 3.346 12.533 35.445 1.000 101.049 0 4 GLU BBB CA 1 ? +ATOM 2819 C C . GLU B 1 4 ? 3.614 12.343 36.939 1.000 92.975 0 4 GLU BBB C 1 ? +ATOM 2820 O O . GLU B 1 4 ? 3.037 13.054 37.758 1.000 95.895 0 4 GLU BBB O 1 ? +ATOM 2821 C CB . GLU B 1 4 ? 2.677 11.303 34.817 1.000 101.299 0 4 GLU BBB CB 1 ? +ATOM 2822 C CG . GLU B 1 4 ? 2.180 11.519 33.393 1.000 100.767 0 4 GLU BBB CG 1 ? +ATOM 2823 C CD . GLU B 1 4 ? 1.328 12.761 33.179 1.000 101.378 0 4 GLU BBB CD 1 ? +ATOM 2824 O OE1 . GLU B 1 4 ? 1.591 13.500 32.208 1.000 99.137 0 4 GLU BBB OE1 1 ? +ATOM 2825 O OE2 . GLU B 1 4 ? 0.416 12.998 33.995 1.000 100.752 0 4 GLU BBB OE2 1 ? +ATOM 2826 N N . ARG B 1 5 ? 4.476 11.377 37.288 1.000 83.335 0 5 ARG BBB N 1 ? +ATOM 2827 C CA . ARG B 1 5 ? 4.809 11.099 38.680 1.000 76.593 0 5 ARG BBB CA 1 ? +ATOM 2828 C C . ARG B 1 5 ? 6.300 10.777 38.784 1.000 69.521 0 5 ARG BBB C 1 ? +ATOM 2829 O O . ARG B 1 5 ? 6.673 9.610 38.851 1.000 69.519 0 5 ARG BBB O 1 ? +ATOM 2830 C CB . ARG B 1 5 ? 3.970 9.932 39.215 1.000 77.757 0 5 ARG BBB CB 1 ? +ATOM 2831 C CG . ARG B 1 5 ? 2.601 9.788 38.566 1.000 79.400 0 5 ARG BBB CG 1 ? +ATOM 2832 C CD . ARG B 1 5 ? 1.577 9.125 39.467 1.000 80.757 0 5 ARG BBB CD 1 ? +ATOM 2833 N NE . ARG B 1 5 ? 1.300 9.919 40.662 1.000 80.472 0 5 ARG BBB NE 1 ? +ATOM 2834 C CZ . ARG B 1 5 ? 0.801 11.155 40.671 1.000 76.433 0 5 ARG BBB CZ 1 ? +ATOM 2835 N NH1 . ARG B 1 5 ? 0.480 11.765 39.544 1.000 77.749 0 5 ARG BBB NH1 1 ? +ATOM 2836 N NH2 . ARG B 1 5 ? 0.616 11.784 41.819 1.000 74.300 0 5 ARG BBB NH2 1 ? +ATOM 2837 N N . PRO B 1 6 ? 7.201 11.788 38.845 1.000 61.074 0 6 PRO BBB N 1 ? +ATOM 2838 C CA . PRO B 1 6 ? 8.612 11.584 38.515 1.000 55.646 0 6 PRO BBB CA 1 ? +ATOM 2839 C C . PRO B 1 6 ? 9.359 10.683 39.491 1.000 50.990 0 6 PRO BBB C 1 ? +ATOM 2840 O O . PRO B 1 6 ? 8.939 10.520 40.636 1.000 46.133 0 6 PRO BBB O 1 ? +ATOM 2841 C CB . PRO B 1 6 ? 9.190 13.005 38.575 1.000 55.988 0 6 PRO BBB CB 1 ? +ATOM 2842 C CG . PRO B 1 6 ? 8.316 13.697 39.586 1.000 57.076 0 6 PRO BBB CG 1 ? +ATOM 2843 C CD . PRO B 1 6 ? 6.930 13.161 39.298 1.000 58.306 0 6 PRO BBB CD 1 ? +ATOM 2844 N N . THR B 1 7 ? 10.478 10.116 39.020 1.000 49.455 0 7 THR BBB N 1 ? +ATOM 2845 C CA . THR B 1 7 ? 11.365 9.368 39.894 1.000 49.141 0 7 THR BBB CA 1 ? +ATOM 2846 C C . THR B 1 7 ? 12.476 10.310 40.350 1.000 46.832 0 7 THR BBB C 1 ? +ATOM 2847 O O . THR B 1 7 ? 12.961 11.129 39.571 1.000 48.093 0 7 THR BBB O 1 ? +ATOM 2848 C CB . THR B 1 7 ? 11.896 8.072 39.256 1.000 49.866 0 7 THR BBB CB 1 ? +ATOM 2849 O OG1 . THR B 1 7 ? 13.203 8.302 38.734 1.000 49.834 0 7 THR BBB OG1 1 ? +ATOM 2850 C CG2 . THR B 1 7 ? 10.989 7.506 38.184 1.000 50.976 0 7 THR BBB CG2 1 ? +ATOM 2851 N N . PHE B 1 8 ? 12.833 10.190 41.633 1.000 43.780 0 8 PHE BBB N 1 ? +ATOM 2852 C CA . PHE B 1 8 ? 13.841 11.016 42.264 1.000 42.324 0 8 PHE BBB CA 1 ? +ATOM 2853 C C . PHE B 1 8 ? 15.169 10.270 42.251 1.000 44.963 0 8 PHE BBB C 1 ? +ATOM 2854 O O . PHE B 1 8 ? 15.192 9.043 42.224 1.000 49.434 0 8 PHE BBB O 1 ? +ATOM 2855 C CB . PHE B 1 8 ? 13.403 11.382 43.686 1.000 41.796 0 8 PHE BBB CB 1 ? +ATOM 2856 C CG . PHE B 1 8 ? 12.340 12.452 43.763 1.000 40.398 0 8 PHE BBB CG 1 ? +ATOM 2857 C CD1 . PHE B 1 8 ? 11.003 12.153 43.551 1.000 40.099 0 8 PHE BBB CD1 1 ? +ATOM 2858 C CD2 . PHE B 1 8 ? 12.682 13.772 44.005 1.000 39.574 0 8 PHE BBB CD2 1 ? +ATOM 2859 C CE1 . PHE B 1 8 ? 10.035 13.146 43.592 1.000 39.693 0 8 PHE BBB CE1 1 ? +ATOM 2860 C CE2 . PHE B 1 8 ? 11.713 14.761 44.055 1.000 39.747 0 8 PHE BBB CE2 1 ? +ATOM 2861 C CZ . PHE B 1 8 ? 10.390 14.449 43.848 1.000 38.974 0 8 PHE BBB CZ 1 ? +ATOM 2862 N N . TYR B 1 9 ? 16.268 11.030 42.236 1.000 46.269 0 9 TYR BBB N 1 ? +ATOM 2863 C CA . TYR B 1 9 ? 17.604 10.493 42.423 1.000 47.690 0 9 TYR BBB CA 1 ? +ATOM 2864 C C . TYR B 1 9 ? 18.350 11.408 43.384 1.000 48.610 0 9 TYR BBB C 1 ? +ATOM 2865 O O . TYR B 1 9 ? 18.095 12.609 43.418 1.000 47.363 0 9 TYR BBB O 1 ? +ATOM 2866 C CB . TYR B 1 9 ? 18.358 10.349 41.096 1.000 48.493 0 9 TYR BBB CB 1 ? +ATOM 2867 C CG . TYR B 1 9 ? 18.898 11.635 40.518 1.000 49.092 0 9 TYR BBB CG 1 ? +ATOM 2868 C CD1 . TYR B 1 9 ? 18.069 12.521 39.852 1.000 47.113 0 9 TYR BBB CD1 1 ? +ATOM 2869 C CD2 . TYR B 1 9 ? 20.239 11.971 40.637 1.000 50.345 0 9 TYR BBB CD2 1 ? +ATOM 2870 C CE1 . TYR B 1 9 ? 18.553 13.703 39.317 1.000 47.471 0 9 TYR BBB CE1 1 ? +ATOM 2871 C CE2 . TYR B 1 9 ? 20.741 13.148 40.105 1.000 51.101 0 9 TYR BBB CE2 1 ? +ATOM 2872 C CZ . TYR B 1 9 ? 19.892 14.022 39.444 1.000 49.548 0 9 TYR BBB CZ 1 ? +ATOM 2873 O OH . TYR B 1 9 ? 20.344 15.204 38.908 1.000 48.328 0 9 TYR BBB OH 1 ? +ATOM 2874 N N . ARG B 1 10 ? 19.286 10.813 44.127 1.000 52.620 0 10 ARG BBB N 1 ? +ATOM 2875 C CA . ARG B 1 10 ? 19.899 11.423 45.293 1.000 56.133 0 10 ARG BBB CA 1 ? +ATOM 2876 C C . ARG B 1 10 ? 21.389 11.630 45.019 1.000 58.183 0 10 ARG BBB C 1 ? +ATOM 2877 O O . ARG B 1 10 ? 22.001 10.875 44.264 1.000 60.545 0 10 ARG BBB O 1 ? +ATOM 2878 C CB . ARG B 1 10 ? 19.647 10.499 46.488 1.000 60.534 0 10 ARG BBB CB 1 ? +ATOM 2879 C CG . ARG B 1 10 ? 19.767 11.146 47.860 1.000 65.251 0 10 ARG BBB CG 1 ? +ATOM 2880 C CD . ARG B 1 10 ? 19.485 10.111 48.938 1.000 69.623 0 10 ARG BBB CD 1 ? +ATOM 2881 N NE . ARG B 1 10 ? 19.389 10.684 50.276 1.000 73.709 0 10 ARG BBB NE 1 ? +ATOM 2882 C CZ . ARG B 1 10 ? 18.312 10.653 51.063 1.000 76.547 0 10 ARG BBB CZ 1 ? +ATOM 2883 N NH1 . ARG B 1 10 ? 17.202 10.040 50.685 1.000 73.469 0 10 ARG BBB NH1 1 ? +ATOM 2884 N NH2 . ARG B 1 10 ? 18.353 11.248 52.245 1.000 80.075 0 10 ARG BBB NH2 1 ? +ATOM 2885 N N . GLN B 1 11 ? 21.965 12.669 45.633 1.000 59.222 0 11 GLN BBB N 1 ? +ATOM 2886 C CA . GLN B 1 11 ? 23.374 12.995 45.466 1.000 59.492 0 11 GLN BBB CA 1 ? +ATOM 2887 C C . GLN B 1 11 ? 23.760 14.047 46.503 1.000 58.605 0 11 GLN BBB C 1 ? +ATOM 2888 O O . GLN B 1 11 ? 22.897 14.644 47.139 1.000 54.942 0 11 GLN BBB O 1 ? +ATOM 2889 C CB . GLN B 1 11 ? 23.675 13.491 44.045 1.000 60.031 0 11 GLN BBB CB 1 ? +ATOM 2890 C CG . GLN B 1 11 ? 23.178 14.903 43.760 1.000 61.174 0 11 GLN BBB CG 1 ? +ATOM 2891 C CD . GLN B 1 11 ? 23.498 15.364 42.357 1.000 63.089 0 11 GLN BBB CD 1 ? +ATOM 2892 O OE1 . GLN B 1 11 ? 24.659 15.458 41.963 1.000 64.001 0 11 GLN BBB OE1 1 ? +ATOM 2893 N NE2 . GLN B 1 11 ? 22.467 15.669 41.585 1.000 63.659 0 11 GLN BBB NE2 1 ? +ATOM 2894 N N . GLU B 1 12 ? 25.071 14.272 46.638 1.000 62.267 0 12 GLU BBB N 1 ? +ATOM 2895 C CA . GLU B 1 12 ? 25.627 15.175 47.634 1.000 65.710 0 12 GLU BBB CA 1 ? +ATOM 2896 C C . GLU B 1 12 ? 26.340 16.320 46.908 1.000 66.872 0 12 GLU BBB C 1 ? +ATOM 2897 O O . GLU B 1 12 ? 27.151 16.076 46.015 1.000 65.835 0 12 GLU BBB O 1 ? +ATOM 2898 C CB . GLU B 1 12 ? 26.522 14.351 48.567 1.000 66.927 0 12 GLU BBB CB 1 ? +ATOM 2899 C CG . GLU B 1 12 ? 27.353 15.159 49.558 1.000 69.055 0 12 GLU BBB CG 1 ? +ATOM 2900 C CD . GLU B 1 12 ? 28.375 14.339 50.340 1.000 73.016 0 12 GLU BBB CD 1 ? +ATOM 2901 O OE1 . GLU B 1 12 ? 28.336 13.085 50.252 1.000 71.126 0 12 GLU BBB OE1 1 ? +ATOM 2902 O OE2 . GLU B 1 12 ? 29.235 14.953 51.016 1.000 74.743 0 12 GLU BBB OE2 1 ? +ATOM 2903 N N . LEU B 1 13 ? 26.002 17.567 47.273 1.000 68.248 0 13 LEU BBB N 1 ? +ATOM 2904 C CA . LEU B 1 13 ? 26.628 18.747 46.692 1.000 72.169 0 13 LEU BBB CA 1 ? +ATOM 2905 C C . LEU B 1 13 ? 27.170 19.645 47.803 1.000 77.524 0 13 LEU BBB C 1 ? +ATOM 2906 O O . LEU B 1 13 ? 28.361 19.596 48.107 1.000 83.941 0 13 LEU BBB O 1 ? +ATOM 2907 C CB . LEU B 1 13 ? 25.636 19.516 45.806 1.000 70.566 0 13 LEU BBB CB 1 ? +ATOM 2908 C CG . LEU B 1 13 ? 25.559 19.150 44.318 1.000 71.322 0 13 LEU BBB CG 1 ? +ATOM 2909 C CD1 . LEU B 1 13 ? 26.848 18.540 43.780 1.000 70.546 0 13 LEU BBB CD1 1 ? +ATOM 2910 C CD2 . LEU B 1 13 ? 24.382 18.234 44.040 1.000 73.464 0 13 LEU BBB CD2 1 ? +ATOM 2911 N N . ASN B 1 14 ? 26.299 20.459 48.413 1.000 78.116 0 14 ASN BBB N 1 ? +ATOM 2912 C CA . ASN B 1 14 ? 26.749 21.571 49.240 1.000 81.779 0 14 ASN BBB CA 1 ? +ATOM 2913 C C . ASN B 1 14 ? 27.089 21.077 50.648 1.000 79.236 0 14 ASN BBB C 1 ? +ATOM 2914 O O . ASN B 1 14 ? 26.802 21.760 51.629 1.000 78.848 0 14 ASN BBB O 1 ? +ATOM 2915 C CB . ASN B 1 14 ? 25.707 22.696 49.281 1.000 85.579 0 14 ASN BBB CB 1 ? +ATOM 2916 C CG . ASN B 1 14 ? 25.255 23.158 47.910 1.000 87.679 0 14 ASN BBB CG 1 ? +ATOM 2917 O OD1 . ASN B 1 14 ? 24.600 22.412 47.185 1.000 90.473 0 14 ASN BBB OD1 1 ? +ATOM 2918 N ND2 . ASN B 1 14 ? 25.578 24.390 47.550 1.000 88.889 0 14 ASN BBB ND2 1 ? +ATOM 2919 N N . LYS B 1 15 ? 27.751 19.915 50.734 1.000 77.417 0 15 LYS BBB N 1 ? +ATOM 2920 C CA . LYS B 1 15 ? 27.817 19.136 51.960 1.000 78.436 0 15 LYS BBB CA 1 ? +ATOM 2921 C C . LYS B 1 15 ? 26.397 18.866 52.454 1.000 74.682 0 15 LYS BBB C 1 ? +ATOM 2922 O O . LYS B 1 15 ? 26.086 19.088 53.622 1.000 74.285 0 15 LYS BBB O 1 ? +ATOM 2923 C CB . LYS B 1 15 ? 28.673 19.843 53.019 1.000 82.607 0 15 LYS BBB CB 1 ? +ATOM 2924 C CG . LYS B 1 15 ? 30.167 19.865 52.728 1.000 86.454 0 15 LYS BBB CG 1 ? +ATOM 2925 C CD . LYS B 1 15 ? 30.953 20.772 53.652 1.000 90.032 0 15 LYS BBB CD 1 ? +ATOM 2926 C CE . LYS B 1 15 ? 32.442 20.489 53.640 1.000 93.789 0 15 LYS BBB CE 1 ? +ATOM 2927 N NZ . LYS B 1 15 ? 33.007 20.549 52.271 1.000 96.044 0 15 LYS BBB NZ 1 ? +ATOM 2928 N N . THR B 1 16 ? 25.542 18.397 51.537 1.000 72.130 0 16 THR BBB N 1 ? +ATOM 2929 C CA . THR B 1 16 ? 24.159 18.068 51.843 1.000 68.408 0 16 THR BBB CA 1 ? +ATOM 2930 C C . THR B 1 16 ? 23.532 17.309 50.676 1.000 64.398 0 16 THR BBB C 1 ? +ATOM 2931 O O . THR B 1 16 ? 23.931 17.481 49.525 1.000 60.756 0 16 THR BBB O 1 ? +ATOM 2932 C CB . THR B 1 16 ? 23.322 19.309 52.177 1.000 68.429 0 16 THR BBB CB 1 ? +ATOM 2933 O OG1 . THR B 1 16 ? 21.956 18.890 52.198 1.000 67.756 0 16 THR BBB OG1 1 ? +ATOM 2934 C CG2 . THR B 1 16 ? 23.495 20.440 51.187 1.000 68.485 0 16 THR BBB CG2 1 ? +ATOM 2935 N N . ILE B 1 17 ? 22.531 16.482 51.000 1.000 62.070 0 17 ILE BBB N 1 ? +ATOM 2936 C CA . ILE B 1 17 ? 21.874 15.632 50.021 1.000 61.244 0 17 ILE BBB CA 1 ? +ATOM 2937 C C . ILE B 1 17 ? 20.898 16.472 49.196 1.000 54.953 0 17 ILE BBB C 1 ? +ATOM 2938 O O . ILE B 1 17 ? 20.210 17.342 49.723 1.000 52.118 0 17 ILE BBB O 1 ? +ATOM 2939 C CB . ILE B 1 17 ? 21.200 14.422 50.705 1.000 65.914 0 17 ILE BBB CB 1 ? +ATOM 2940 C CG1 . ILE B 1 17 ? 20.094 14.828 51.685 1.000 70.433 0 17 ILE BBB CG1 1 ? +ATOM 2941 C CG2 . ILE B 1 17 ? 22.237 13.533 51.375 1.000 67.446 0 17 ILE BBB CG2 1 ? +ATOM 2942 C CD1 . ILE B 1 17 ? 18.693 14.713 51.119 1.000 71.769 0 17 ILE BBB CD1 1 ? +ATOM 2943 N N . TRP B 1 18 ? 20.897 16.235 47.879 1.000 50.436 0 18 TRP BBB N 1 ? +ATOM 2944 C CA . TRP B 1 18 ? 19.966 16.871 46.966 1.000 47.707 0 18 TRP BBB CA 1 ? +ATOM 2945 C C . TRP B 1 18 ? 19.192 15.776 46.244 1.000 45.551 0 18 TRP BBB C 1 ? +ATOM 2946 O O . TRP B 1 18 ? 19.761 15.013 45.462 1.000 44.946 0 18 TRP BBB O 1 ? +ATOM 2947 C CB . TRP B 1 18 ? 20.684 17.809 45.985 1.000 48.601 0 18 TRP BBB CB 1 ? +ATOM 2948 C CG . TRP B 1 18 ? 21.046 19.138 46.576 1.000 49.956 0 18 TRP BBB CG 1 ? +ATOM 2949 C CD1 . TRP B 1 18 ? 21.778 19.366 47.705 1.000 51.311 0 18 TRP BBB CD1 1 ? +ATOM 2950 C CD2 . TRP B 1 18 ? 20.684 20.435 46.068 1.000 49.368 0 18 TRP BBB CD2 1 ? +ATOM 2951 N NE1 . TRP B 1 18 ? 21.893 20.711 47.936 1.000 51.137 0 18 TRP BBB NE1 1 ? +ATOM 2952 C CE2 . TRP B 1 18 ? 21.236 21.392 46.947 1.000 49.287 0 18 TRP BBB CE2 1 ? +ATOM 2953 C CE3 . TRP B 1 18 ? 19.951 20.882 44.962 1.000 48.064 0 18 TRP BBB CE3 1 ? +ATOM 2954 C CZ2 . TRP B 1 18 ? 21.070 22.761 46.756 1.000 48.968 0 18 TRP BBB CZ2 1 ? +ATOM 2955 C CZ3 . TRP B 1 18 ? 19.794 22.235 44.769 1.000 47.365 0 18 TRP BBB CZ3 1 ? +ATOM 2956 C CH2 . TRP B 1 18 ? 20.348 23.160 45.654 1.000 48.062 0 18 TRP BBB CH2 1 ? +ATOM 2957 N N . GLU B 1 19 ? 17.896 15.691 46.562 1.000 42.775 0 19 GLU BBB N 1 ? +ATOM 2958 C CA . GLU B 1 19 ? 17.024 14.690 45.981 1.000 41.717 0 19 GLU BBB CA 1 ? +ATOM 2959 C C . GLU B 1 19 ? 16.067 15.407 45.032 1.000 37.947 0 19 GLU BBB C 1 ? +ATOM 2960 O O . GLU B 1 19 ? 15.138 16.068 45.481 1.000 35.970 0 19 GLU BBB O 1 ? +ATOM 2961 C CB . GLU B 1 19 ? 16.321 13.912 47.099 1.000 42.422 0 19 GLU BBB CB 1 ? +ATOM 2962 C CG . GLU B 1 19 ? 15.773 12.570 46.641 1.000 43.605 0 19 GLU BBB CG 1 ? +ATOM 2963 C CD . GLU B 1 19 ? 15.015 11.769 47.688 1.000 45.645 0 19 GLU BBB CD 1 ? +ATOM 2964 O OE1 . GLU B 1 19 ? 15.500 11.680 48.839 1.000 47.849 0 19 GLU BBB OE1 1 ? +ATOM 2965 O OE2 . GLU B 1 19 ? 13.951 11.203 47.342 1.000 46.626 0 19 GLU BBB OE2 1 ? +ATOM 2966 N N . VAL B 1 20 ? 16.319 15.292 43.724 1.000 37.238 0 20 VAL BBB N 1 ? +ATOM 2967 C CA . VAL B 1 20 ? 15.569 16.050 42.734 1.000 36.914 0 20 VAL BBB CA 1 ? +ATOM 2968 C C . VAL B 1 20 ? 14.993 15.091 41.702 1.000 37.197 0 20 VAL BBB C 1 ? +ATOM 2969 O O . VAL B 1 20 ? 15.521 14.003 41.505 1.000 36.949 0 20 VAL BBB O 1 ? +ATOM 2970 C CB . VAL B 1 20 ? 16.444 17.117 42.048 1.000 37.228 0 20 VAL BBB CB 1 ? +ATOM 2971 C CG1 . VAL B 1 20 ? 17.133 18.017 43.060 1.000 36.987 0 20 VAL BBB CG1 1 ? +ATOM 2972 C CG2 . VAL B 1 20 ? 17.460 16.500 41.099 1.000 38.040 0 20 VAL BBB CG2 1 ? +ATOM 2973 N N . PRO B 1 21 ? 13.897 15.466 41.006 1.000 38.744 0 21 PRO BBB N 1 ? +ATOM 2974 C CA . PRO B 1 21 ? 13.471 14.751 39.799 1.000 39.998 0 21 PRO BBB CA 1 ? +ATOM 2975 C C . PRO B 1 21 ? 14.603 14.597 38.783 1.000 43.040 0 21 PRO BBB C 1 ? +ATOM 2976 O O . PRO B 1 21 ? 15.419 15.497 38.602 1.000 41.256 0 21 PRO BBB O 1 ? +ATOM 2977 C CB . PRO B 1 21 ? 12.334 15.631 39.266 1.000 37.847 0 21 PRO BBB CB 1 ? +ATOM 2978 C CG . PRO B 1 21 ? 11.757 16.257 40.516 1.000 37.387 0 21 PRO BBB CG 1 ? +ATOM 2979 C CD . PRO B 1 21 ? 12.972 16.551 41.374 1.000 37.636 0 21 PRO BBB CD 1 ? +ATOM 2980 N N . GLU B 1 22 ? 14.631 13.446 38.107 1.000 47.933 0 22 GLU BBB N 1 ? +ATOM 2981 C CA . GLU B 1 22 ? 15.756 13.089 37.259 1.000 54.667 0 22 GLU BBB CA 1 ? +ATOM 2982 C C . GLU B 1 22 ? 15.724 13.864 35.946 1.000 54.475 0 22 GLU BBB C 1 ? +ATOM 2983 O O . GLU B 1 22 ? 16.665 13.760 35.160 1.000 57.485 0 22 GLU BBB O 1 ? +ATOM 2984 C CB . GLU B 1 22 ? 15.788 11.580 37.002 1.000 60.461 0 22 GLU BBB CB 1 ? +ATOM 2985 C CG . GLU B 1 22 ? 14.707 11.082 36.062 1.000 64.059 0 22 GLU BBB CG 1 ? +ATOM 2986 C CD . GLU B 1 22 ? 14.842 9.612 35.710 1.000 72.048 0 22 GLU BBB CD 1 ? +ATOM 2987 O OE1 . GLU B 1 22 ? 14.036 9.128 34.889 1.000 79.991 0 22 GLU BBB OE1 1 ? +ATOM 2988 O OE2 . GLU B 1 22 ? 15.752 8.953 36.264 1.000 76.845 0 22 GLU BBB OE2 1 ? +ATOM 2989 N N . ARG B 1 23 ? 14.641 14.615 35.704 1.000 52.665 0 23 ARG BBB N 1 ? +ATOM 2990 C CA . ARG B 1 23 ? 14.602 15.578 34.615 1.000 52.665 0 23 ARG BBB CA 1 ? +ATOM 2991 C C . ARG B 1 23 ? 15.696 16.633 34.797 1.000 51.187 0 23 ARG BBB C 1 ? +ATOM 2992 O O . ARG B 1 23 ? 16.234 17.128 33.809 1.000 51.119 0 23 ARG BBB O 1 ? +ATOM 2993 C CB . ARG B 1 23 ? 13.217 16.223 34.515 1.000 53.582 0 23 ARG BBB CB 1 ? +ATOM 2994 C CG . ARG B 1 23 ? 12.788 16.973 35.767 1.000 55.376 0 23 ARG BBB CG 1 ? +ATOM 2995 C CD . ARG B 1 23 ? 11.422 17.608 35.620 1.000 56.061 0 23 ARG BBB CD 1 ? +ATOM 2996 N NE . ARG B 1 23 ? 11.424 18.697 34.654 1.000 57.551 0 23 ARG BBB NE 1 ? +ATOM 2997 C CZ . ARG B 1 23 ? 10.391 19.499 34.423 1.000 59.067 0 23 ARG BBB CZ 1 ? +ATOM 2998 N NH1 . ARG B 1 23 ? 9.258 19.340 35.087 1.000 58.380 0 23 ARG BBB NH1 1 ? +ATOM 2999 N NH2 . ARG B 1 23 ? 10.493 20.466 33.526 1.000 60.797 0 23 ARG BBB NH2 1 ? +ATOM 3000 N N . TYR B 1 24 ? 16.029 16.970 36.053 1.000 48.811 0 24 TYR BBB N 1 ? +ATOM 3001 C CA . TYR B 1 24 ? 17.079 17.939 36.342 1.000 48.335 0 24 TYR BBB CA 1 ? +ATOM 3002 C C . TYR B 1 24 ? 18.416 17.213 36.417 1.000 51.454 0 24 TYR BBB C 1 ? +ATOM 3003 O O . TYR B 1 24 ? 18.539 16.243 37.156 1.000 56.218 0 24 TYR BBB O 1 ? +ATOM 3004 C CB . TYR B 1 24 ? 16.765 18.707 37.630 1.000 45.773 0 24 TYR BBB CB 1 ? +ATOM 3005 C CG . TYR B 1 24 ? 15.390 19.328 37.627 1.000 43.781 0 24 TYR BBB CG 1 ? +ATOM 3006 C CD1 . TYR B 1 24 ? 15.035 20.264 36.670 1.000 42.633 0 24 TYR BBB CD1 1 ? +ATOM 3007 C CD2 . TYR B 1 24 ? 14.421 18.937 38.534 1.000 42.625 0 24 TYR BBB CD2 1 ? +ATOM 3008 C CE1 . TYR B 1 24 ? 13.767 20.819 36.633 1.000 41.775 0 24 TYR BBB CE1 1 ? +ATOM 3009 C CE2 . TYR B 1 24 ? 13.147 19.479 38.508 1.000 41.723 0 24 TYR BBB CE2 1 ? +ATOM 3010 C CZ . TYR B 1 24 ? 12.818 20.428 37.557 1.000 41.198 0 24 TYR BBB CZ 1 ? +ATOM 3011 O OH . TYR B 1 24 ? 11.558 20.982 37.517 1.000 40.213 0 24 TYR BBB OH 1 ? +ATOM 3012 N N . GLN B 1 25 ? 19.407 17.702 35.660 1.000 54.256 0 25 GLN BBB N 1 ? +ATOM 3013 C CA . GLN B 1 25 ? 20.660 16.990 35.447 1.000 56.694 0 25 GLN BBB CA 1 ? +ATOM 3014 C C . GLN B 1 25 ? 21.823 17.990 35.403 1.000 58.737 0 25 GLN BBB C 1 ? +ATOM 3015 O O . GLN B 1 25 ? 21.631 19.158 35.070 1.000 59.826 0 25 GLN BBB O 1 ? +ATOM 3016 C CB . GLN B 1 25 ? 20.534 16.178 34.156 1.000 57.472 0 25 GLN BBB CB 1 ? +ATOM 3017 C CG . GLN B 1 25 ? 21.420 14.942 34.094 1.000 61.172 0 25 GLN BBB CG 1 ? +ATOM 3018 C CD . GLN B 1 25 ? 21.009 13.863 35.069 1.000 61.280 0 25 GLN BBB CD 1 ? +ATOM 3019 O OE1 . GLN B 1 25 ? 19.826 13.601 35.282 1.000 58.237 0 25 GLN BBB OE1 1 ? +ATOM 3020 N NE2 . GLN B 1 25 ? 21.998 13.226 35.678 1.000 62.279 0 25 GLN BBB NE2 1 ? +ATOM 3021 N N . ASN B 1 26 ? 23.028 17.521 35.759 1.000 60.579 0 26 ASN BBB N 1 ? +ATOM 3022 C CA . ASN B 1 26 ? 24.248 18.320 35.758 1.000 61.379 0 26 ASN BBB CA 1 ? +ATOM 3023 C C . ASN B 1 26 ? 24.165 19.445 36.790 1.000 59.275 0 26 ASN BBB C 1 ? +ATOM 3024 O O . ASN B 1 26 ? 24.488 20.586 36.472 1.000 60.189 0 26 ASN BBB O 1 ? +ATOM 3025 C CB . ASN B 1 26 ? 24.560 18.948 34.392 1.000 64.623 0 26 ASN BBB CB 1 ? +ATOM 3026 C CG . ASN B 1 26 ? 24.442 18.001 33.216 1.000 68.438 0 26 ASN BBB CG 1 ? +ATOM 3027 O OD1 . ASN B 1 26 ? 24.254 16.799 33.383 1.000 71.690 0 26 ASN BBB OD1 1 ? +ATOM 3028 N ND2 . ASN B 1 26 ? 24.547 18.540 32.013 1.000 71.242 0 26 ASN BBB ND2 1 ? +ATOM 3029 N N . LEU B 1 27 ? 23.768 19.126 38.027 1.000 59.445 0 27 LEU BBB N 1 ? +ATOM 3030 C CA . LEU B 1 27 ? 23.561 20.148 39.047 1.000 60.973 0 27 LEU BBB CA 1 ? +ATOM 3031 C C . LEU B 1 27 ? 24.897 20.741 39.494 1.000 65.131 0 27 LEU BBB C 1 ? +ATOM 3032 O O . LEU B 1 27 ? 25.721 20.045 40.078 1.000 69.618 0 27 LEU BBB O 1 ? +ATOM 3033 C CB . LEU B 1 27 ? 22.797 19.556 40.237 1.000 60.361 0 27 LEU BBB CB 1 ? +ATOM 3034 C CG . LEU B 1 27 ? 21.272 19.660 40.156 1.000 59.345 0 27 LEU BBB CG 1 ? +ATOM 3035 C CD1 . LEU B 1 27 ? 20.710 18.726 39.094 1.000 60.850 0 27 LEU BBB CD1 1 ? +ATOM 3036 C CD2 . LEU B 1 27 ? 20.633 19.373 41.507 1.000 57.738 0 27 LEU BBB CD2 1 ? +ATOM 3037 N N . SER B 1 28 ? 25.087 22.039 39.220 1.000 69.588 0 28 SER BBB N 1 ? +ATOM 3038 C CA . SER B 1 28 ? 26.276 22.780 39.620 1.000 73.676 0 28 SER BBB CA 1 ? +ATOM 3039 C C . SER B 1 28 ? 25.899 23.800 40.692 1.000 72.243 0 28 SER BBB C 1 ? +ATOM 3040 O O . SER B 1 28 ? 24.987 24.594 40.485 1.000 68.501 0 28 SER BBB O 1 ? +ATOM 3041 C CB . SER B 1 28 ? 26.895 23.481 38.434 1.000 76.972 0 28 SER BBB CB 1 ? +ATOM 3042 O OG . SER B 1 28 ? 26.667 22.752 37.238 1.000 81.031 0 28 SER BBB OG 1 ? +ATOM 3043 N N . PRO B 1 29 ? 26.592 23.848 41.852 1.000 73.312 0 29 PRO BBB N 1 ? +ATOM 3044 C CA . PRO B 1 29 ? 26.210 24.755 42.937 1.000 74.455 0 29 PRO BBB CA 1 ? +ATOM 3045 C C . PRO B 1 29 ? 26.597 26.219 42.736 1.000 79.679 0 29 PRO BBB C 1 ? +ATOM 3046 O O . PRO B 1 29 ? 26.950 26.904 43.694 1.000 83.401 0 29 PRO BBB O 1 ? +ATOM 3047 C CB . PRO B 1 29 ? 26.958 24.158 44.140 1.000 73.513 0 29 PRO BBB CB 1 ? +ATOM 3048 C CG . PRO B 1 29 ? 28.202 23.569 43.529 1.000 74.945 0 29 PRO BBB CG 1 ? +ATOM 3049 C CD . PRO B 1 29 ? 27.750 23.012 42.195 1.000 74.255 0 29 PRO BBB CD 1 ? +ATOM 3050 N N . VAL B 1 30 ? 26.489 26.707 41.495 1.000 84.837 0 30 VAL BBB N 1 ? +ATOM 3051 C CA . VAL B 1 30 ? 26.714 28.113 41.200 1.000 91.225 0 30 VAL BBB CA 1 ? +ATOM 3052 C C . VAL B 1 30 ? 25.747 28.927 42.058 1.000 88.519 0 30 VAL BBB C 1 ? +ATOM 3053 O O . VAL B 1 30 ? 24.657 29.282 41.611 1.000 83.781 0 30 VAL BBB O 1 ? +ATOM 3054 C CB . VAL B 1 30 ? 26.552 28.420 39.694 1.000 96.262 0 30 VAL BBB CB 1 ? +ATOM 3055 C CG1 . VAL B 1 30 ? 26.773 29.895 39.379 1.000 97.528 0 30 VAL BBB CG1 1 ? +ATOM 3056 C CG2 . VAL B 1 30 ? 27.471 27.563 38.831 1.000 98.210 0 30 VAL BBB CG2 1 ? +ATOM 3057 N N . GLY B 1 31 ? 26.165 29.195 43.301 1.000 90.794 0 31 GLY BBB N 1 ? +ATOM 3058 C CA . GLY B 1 31 ? 25.316 29.831 44.293 1.000 97.021 0 31 GLY BBB CA 1 ? +ATOM 3059 C C . GLY B 1 31 ? 25.901 31.156 44.769 1.000 104.714 0 31 GLY BBB C 1 ? +ATOM 3060 O O . GLY B 1 31 ? 27.046 31.201 45.216 1.000 102.960 0 31 GLY BBB O 1 ? +ATOM 3061 N N . SER B 1 32 ? 25.100 32.226 44.651 1.000 114.571 0 32 SER BBB N 1 ? +ATOM 3062 C CA . SER B 1 32 ? 25.445 33.538 45.178 1.000 116.549 0 32 SER BBB CA 1 ? +ATOM 3063 C C . SER B 1 32 ? 24.398 33.964 46.207 1.000 118.705 0 32 SER BBB C 1 ? +ATOM 3064 O O . SER B 1 32 ? 23.519 34.771 45.909 1.000 120.608 0 32 SER BBB O 1 ? +ATOM 3065 C CB . SER B 1 32 ? 25.591 34.560 44.068 1.000 112.856 0 32 SER BBB CB 1 ? +ATOM 3066 O OG . SER B 1 32 ? 24.361 34.775 43.390 1.000 108.401 0 32 SER BBB OG 1 ? +ATOM 3067 N N . GLY B 1 33 ? 24.497 33.393 47.415 1.000 119.803 0 33 GLY BBB N 1 ? +ATOM 3068 C CA . GLY B 1 33 ? 23.614 33.745 48.516 1.000 118.983 0 33 GLY BBB CA 1 ? +ATOM 3069 C C . GLY B 1 33 ? 23.405 32.587 49.490 1.000 118.337 0 33 GLY BBB C 1 ? +ATOM 3070 O O . GLY B 1 33 ? 23.492 31.422 49.106 1.000 115.022 0 33 GLY BBB O 1 ? +ATOM 3071 N N . ALA B 1 34 ? 23.129 32.941 50.753 1.000 119.450 0 34 ALA BBB N 1 ? +ATOM 3072 C CA . ALA B 1 34 ? 22.782 31.992 51.801 1.000 118.136 0 34 ALA BBB CA 1 ? +ATOM 3073 C C . ALA B 1 34 ? 21.302 32.157 52.147 1.000 118.004 0 34 ALA BBB C 1 ? +ATOM 3074 O O . ALA B 1 34 ? 20.578 32.840 51.424 1.000 111.932 0 34 ALA BBB O 1 ? +ATOM 3075 C CB . ALA B 1 34 ? 23.680 32.212 52.996 1.000 118.774 0 34 ALA BBB CB 1 ? +ATOM 3076 N N . TYR B 1 35 ? 20.859 31.535 53.252 1.000 124.432 0 35 TYR BBB N 1 ? +ATOM 3077 C CA . TYR B 1 35 ? 19.444 31.445 53.590 1.000 124.725 0 35 TYR BBB CA 1 ? +ATOM 3078 C C . TYR B 1 35 ? 18.686 30.859 52.398 1.000 114.924 0 35 TYR BBB C 1 ? +ATOM 3079 O O . TYR B 1 35 ? 17.782 31.486 51.846 1.000 113.182 0 35 TYR BBB O 1 ? +ATOM 3080 C CB . TYR B 1 35 ? 18.901 32.798 54.068 1.000 128.716 0 35 TYR BBB CB 1 ? +ATOM 3081 C CG . TYR B 1 35 ? 18.565 32.853 55.538 1.000 132.498 0 35 TYR BBB CG 1 ? +ATOM 3082 C CD1 . TYR B 1 35 ? 17.511 32.111 56.050 1.000 132.932 0 35 TYR BBB CD1 1 ? +ATOM 3083 C CD2 . TYR B 1 35 ? 19.292 33.637 56.420 1.000 134.672 0 35 TYR BBB CD2 1 ? +ATOM 3084 C CE1 . TYR B 1 35 ? 17.185 32.147 57.397 1.000 132.577 0 35 TYR BBB CE1 1 ? +ATOM 3085 C CE2 . TYR B 1 35 ? 18.980 33.685 57.770 1.000 135.995 0 35 TYR BBB CE2 1 ? +ATOM 3086 C CZ . TYR B 1 35 ? 17.922 32.937 58.261 1.000 134.293 0 35 TYR BBB CZ 1 ? +ATOM 3087 O OH . TYR B 1 35 ? 17.604 32.975 59.597 1.000 131.980 0 35 TYR BBB OH 1 ? +ATOM 3088 N N . GLY B 1 36 ? 19.071 29.629 52.039 1.000 103.193 0 36 GLY BBB N 1 ? +ATOM 3089 C CA . GLY B 1 36 ? 18.718 29.021 50.767 1.000 91.758 0 36 GLY BBB CA 1 ? +ATOM 3090 C C . GLY B 1 36 ? 19.968 28.750 49.931 1.000 83.450 0 36 GLY BBB C 1 ? +ATOM 3091 O O . GLY B 1 36 ? 20.772 29.651 49.697 1.000 82.206 0 36 GLY BBB O 1 ? +ATOM 3092 N N . SER B 1 37 ? 20.130 27.494 49.504 1.000 74.423 0 37 SER BBB N 1 ? +ATOM 3093 C CA . SER B 1 37 ? 21.223 27.102 48.631 1.000 69.414 0 37 SER BBB CA 1 ? +ATOM 3094 C C . SER B 1 37 ? 20.668 26.792 47.243 1.000 60.286 0 37 SER BBB C 1 ? +ATOM 3095 O O . SER B 1 37 ? 19.626 26.161 47.122 1.000 57.083 0 37 SER BBB O 1 ? +ATOM 3096 C CB . SER B 1 37 ? 21.963 25.926 49.203 1.000 72.362 0 37 SER BBB CB 1 ? +ATOM 3097 O OG . SER B 1 37 ? 23.098 25.612 48.413 1.000 77.574 0 37 SER BBB OG 1 ? +ATOM 3098 N N . VAL B 1 38 ? 21.377 27.230 46.201 1.000 55.589 0 38 VAL BBB N 1 ? +ATOM 3099 C CA . VAL B 1 38 ? 20.880 27.098 44.843 1.000 52.813 0 38 VAL BBB CA 1 ? +ATOM 3100 C C . VAL B 1 38 ? 21.936 26.414 43.981 1.000 51.448 0 38 VAL BBB C 1 ? +ATOM 3101 O O . VAL B 1 38 ? 23.131 26.578 44.198 1.000 53.909 0 38 VAL BBB O 1 ? +ATOM 3102 C CB . VAL B 1 38 ? 20.418 28.454 44.266 1.000 52.620 0 38 VAL BBB CB 1 ? +ATOM 3103 C CG1 . VAL B 1 38 ? 21.021 29.635 45.003 1.000 53.977 0 38 VAL BBB CG1 1 ? +ATOM 3104 C CG2 . VAL B 1 38 ? 20.663 28.573 42.769 1.000 53.242 0 38 VAL BBB CG2 1 ? +ATOM 3105 N N . CYS B 1 39 ? 21.456 25.600 43.038 1.000 49.554 0 39 CYS BBB N 1 ? +ATOM 3106 C CA . CYS B 1 39 ? 22.275 24.998 42.003 1.000 49.586 0 39 CYS BBB CA 1 ? +ATOM 3107 C C . CYS B 1 39 ? 21.664 25.342 40.650 1.000 48.729 0 39 CYS BBB C 1 ? +ATOM 3108 O O . CYS B 1 39 ? 20.468 25.609 40.561 1.000 47.641 0 39 CYS BBB O 1 ? +ATOM 3109 C CB . CYS B 1 39 ? 22.316 23.477 42.106 1.000 51.217 0 39 CYS BBB CB 1 ? +ATOM 3110 S SG . CYS B 1 39 ? 23.159 22.837 43.574 1.000 54.673 0 39 CYS BBB SG 1 ? +ATOM 3111 N N . ALA B 1 40 ? 22.502 25.327 39.612 1.000 48.400 0 40 ALA BBB N 1 ? +ATOM 3112 C CA . ALA B 1 40 ? 22.038 25.381 38.239 1.000 47.794 0 40 ALA BBB CA 1 ? +ATOM 3113 C C . ALA B 1 40 ? 21.970 23.951 37.714 1.000 48.519 0 40 ALA BBB C 1 ? +ATOM 3114 O O . ALA B 1 40 ? 22.720 23.098 38.176 1.000 50.907 0 40 ALA BBB O 1 ? +ATOM 3115 C CB . ALA B 1 40 ? 22.966 26.244 37.416 1.000 47.984 0 40 ALA BBB CB 1 ? +ATOM 3116 N N . ALA B 1 41 ? 21.067 23.691 36.765 1.000 47.477 0 41 ALA BBB N 1 ? +ATOM 3117 C CA . ALA B 1 41 ? 20.931 22.360 36.199 1.000 47.415 0 41 ALA BBB CA 1 ? +ATOM 3118 C C . ALA B 1 41 ? 20.358 22.441 34.788 1.000 48.598 0 41 ALA BBB C 1 ? +ATOM 3119 O O . ALA B 1 41 ? 19.909 23.500 34.346 1.000 46.776 0 41 ALA BBB O 1 ? +ATOM 3120 C CB . ALA B 1 41 ? 20.059 21.519 37.089 1.000 46.636 0 41 ALA BBB CB 1 ? +ATOM 3121 N N . PHE B 1 42 ? 20.396 21.299 34.093 1.000 49.814 0 42 PHE BBB N 1 ? +ATOM 3122 C CA . PHE B 1 42 ? 19.799 21.166 32.778 1.000 51.111 0 42 PHE BBB CA 1 ? +ATOM 3123 C C . PHE B 1 42 ? 18.501 20.374 32.907 1.000 50.911 0 42 PHE BBB C 1 ? +ATOM 3124 O O . PHE B 1 42 ? 18.513 19.204 33.287 1.000 51.456 0 42 PHE BBB O 1 ? +ATOM 3125 C CB . PHE B 1 42 ? 20.779 20.502 31.809 1.000 54.349 0 42 PHE BBB CB 1 ? +ATOM 3126 C CG . PHE B 1 42 ? 20.255 20.379 30.401 1.000 58.041 0 42 PHE BBB CG 1 ? +ATOM 3127 C CD1 . PHE B 1 42 ? 19.894 21.509 29.680 1.000 59.962 0 42 PHE BBB CD1 1 ? +ATOM 3128 C CD2 . PHE B 1 42 ? 20.101 19.138 29.802 1.000 59.787 0 42 PHE BBB CD2 1 ? +ATOM 3129 C CE1 . PHE B 1 42 ? 19.397 21.400 28.390 1.000 61.022 0 42 PHE BBB CE1 1 ? +ATOM 3130 C CE2 . PHE B 1 42 ? 19.612 19.032 28.509 1.000 61.555 0 42 PHE BBB CE2 1 ? +ATOM 3131 C CZ . PHE B 1 42 ? 19.261 20.162 27.805 1.000 61.745 0 42 PHE BBB CZ 1 ? +ATOM 3132 N N . ASP B 1 43 ? 17.384 21.037 32.592 1.000 49.801 0 43 ASP BBB N 1 ? +ATOM 3133 C CA . ASP B 1 43 ? 16.068 20.425 32.622 1.000 49.414 0 43 ASP BBB CA 1 ? +ATOM 3134 C C . ASP B 1 43 ? 15.806 19.743 31.281 1.000 51.043 0 43 ASP BBB C 1 ? +ATOM 3135 O O . ASP B 1 43 ? 15.588 20.420 30.281 1.000 51.183 0 43 ASP BBB O 1 ? +ATOM 3136 C CB . ASP B 1 43 ? 15.009 21.481 32.940 1.000 48.286 0 43 ASP BBB CB 1 ? +ATOM 3137 C CG . ASP B 1 43 ? 13.585 20.985 32.793 1.000 49.534 0 43 ASP BBB CG 1 ? +ATOM 3138 O OD1 . ASP B 1 43 ? 13.348 19.781 33.057 1.000 50.810 0 43 ASP BBB OD1 1 ? +ATOM 3139 O OD2 . ASP B 1 43 ? 12.713 21.816 32.467 1.000 49.259 0 43 ASP BBB OD2 1 ? +ATOM 3140 N N . THR B 1 44 ? 15.797 18.402 31.273 1.000 52.722 0 44 THR BBB N 1 ? +ATOM 3141 C CA . THR B 1 44 ? 15.749 17.645 30.030 1.000 55.575 0 44 THR BBB CA 1 ? +ATOM 3142 C C . THR B 1 44 ? 14.356 17.702 29.397 1.000 58.843 0 44 THR BBB C 1 ? +ATOM 3143 O O . THR B 1 44 ? 14.216 17.437 28.204 1.000 60.957 0 44 THR BBB O 1 ? +ATOM 3144 C CB . THR B 1 44 ? 16.184 16.183 30.215 1.000 54.195 0 44 THR BBB CB 1 ? +ATOM 3145 O OG1 . THR B 1 44 ? 15.173 15.493 30.950 1.000 52.565 0 44 THR BBB OG1 1 ? +ATOM 3146 C CG2 . THR B 1 44 ? 17.521 16.033 30.907 1.000 54.334 0 44 THR BBB CG2 1 ? +ATOM 3147 N N . LYS B 1 45 ? 13.324 18.028 30.182 1.000 61.149 0 45 LYS BBB N 1 ? +ATOM 3148 C CA . LYS B 1 45 ? 11.975 18.102 29.642 1.000 66.069 0 45 LYS BBB CA 1 ? +ATOM 3149 C C . LYS B 1 45 ? 11.842 19.340 28.758 1.000 66.035 0 45 LYS BBB C 1 ? +ATOM 3150 O O . LYS B 1 45 ? 11.497 19.221 27.584 1.000 65.458 0 45 LYS BBB O 1 ? +ATOM 3151 C CB . LYS B 1 45 ? 10.922 18.097 30.755 1.000 68.137 0 45 LYS BBB CB 1 ? +ATOM 3152 C CG . LYS B 1 45 ? 10.735 16.755 31.451 1.000 71.645 0 45 LYS BBB CG 1 ? +ATOM 3153 C CD . LYS B 1 45 ? 9.309 16.474 31.890 1.000 74.920 0 45 LYS BBB CD 1 ? +ATOM 3154 C CE . LYS B 1 45 ? 8.328 16.335 30.740 1.000 77.335 0 45 LYS BBB CE 1 ? +ATOM 3155 N NZ . LYS B 1 45 ? 8.753 15.315 29.750 1.000 78.634 0 45 LYS BBB NZ 1 ? +ATOM 3156 N N . THR B 1 46 ? 12.121 20.518 29.329 1.000 66.633 0 46 THR BBB N 1 ? +ATOM 3157 C CA . THR B 1 46 ? 11.985 21.773 28.604 1.000 70.464 0 46 THR BBB CA 1 ? +ATOM 3158 C C . THR B 1 46 ? 13.237 22.053 27.771 1.000 71.082 0 46 THR BBB C 1 ? +ATOM 3159 O O . THR B 1 46 ? 13.166 22.782 26.787 1.000 73.724 0 46 THR BBB O 1 ? +ATOM 3160 C CB . THR B 1 46 ? 11.696 22.955 29.542 1.000 70.872 0 46 THR BBB CB 1 ? +ATOM 3161 O OG1 . THR B 1 46 ? 12.875 23.235 30.298 1.000 74.545 0 46 THR BBB OG1 1 ? +ATOM 3162 C CG2 . THR B 1 46 ? 10.522 22.710 30.467 1.000 70.254 0 46 THR BBB CG2 1 ? +ATOM 3163 N N . GLY B 1 47 ? 14.379 21.490 28.183 1.000 72.153 0 47 GLY BBB N 1 ? +ATOM 3164 C CA . GLY B 1 47 ? 15.639 21.690 27.486 1.000 72.930 0 47 GLY BBB CA 1 ? +ATOM 3165 C C . GLY B 1 47 ? 16.246 23.063 27.763 1.000 74.461 0 47 GLY BBB C 1 ? +ATOM 3166 O O . GLY B 1 47 ? 16.969 23.591 26.922 1.000 78.358 0 47 GLY BBB O 1 ? +ATOM 3167 N N . HIS B 1 48 ? 15.955 23.627 28.944 1.000 74.398 0 48 HIS BBB N 1 ? +ATOM 3168 C CA . HIS B 1 48 ? 16.548 24.883 29.383 1.000 75.647 0 48 HIS BBB CA 1 ? +ATOM 3169 C C . HIS B 1 48 ? 17.495 24.634 30.552 1.000 69.625 0 48 HIS BBB C 1 ? +ATOM 3170 O O . HIS B 1 48 ? 17.485 23.561 31.150 1.000 68.938 0 48 HIS BBB O 1 ? +ATOM 3171 C CB . HIS B 1 48 ? 15.478 25.879 29.847 1.000 80.800 0 48 HIS BBB CB 1 ? +ATOM 3172 C CG . HIS B 1 48 ? 14.599 26.384 28.757 1.000 88.867 0 48 HIS BBB CG 1 ? +ATOM 3173 N ND1 . HIS B 1 48 ? 13.231 26.478 28.890 1.000 93.397 0 48 HIS BBB ND1 1 ? +ATOM 3174 C CD2 . HIS B 1 48 ? 14.889 26.844 27.533 1.000 94.802 0 48 HIS BBB CD2 1 ? +ATOM 3175 C CE1 . HIS B 1 48 ? 12.718 26.969 27.771 1.000 97.198 0 48 HIS BBB CE1 1 ? +ATOM 3176 N NE2 . HIS B 1 48 ? 13.708 27.197 26.932 1.000 99.735 0 48 HIS BBB NE2 1 ? +ATOM 3177 N N . ARG B 1 49 ? 18.304 25.649 30.866 1.000 63.989 0 49 ARG BBB N 1 ? +ATOM 3178 C CA . ARG B 1 49 ? 19.075 25.677 32.097 1.000 62.843 0 49 ARG BBB CA 1 ? +ATOM 3179 C C . ARG B 1 49 ? 18.234 26.357 33.175 1.000 55.325 0 49 ARG BBB C 1 ? +ATOM 3180 O O . ARG B 1 49 ? 17.567 27.351 32.894 1.000 53.665 0 49 ARG BBB O 1 ? +ATOM 3181 C CB . ARG B 1 49 ? 20.396 26.420 31.880 1.000 67.893 0 49 ARG BBB CB 1 ? +ATOM 3182 C CG . ARG B 1 49 ? 21.262 25.839 30.770 1.000 73.590 0 49 ARG BBB CG 1 ? +ATOM 3183 C CD . ARG B 1 49 ? 22.411 26.753 30.386 1.000 80.282 0 49 ARG BBB CD 1 ? +ATOM 3184 N NE . ARG B 1 49 ? 21.962 28.109 30.074 1.000 84.860 0 49 ARG BBB NE 1 ? +ATOM 3185 C CZ . ARG B 1 49 ? 21.893 28.651 28.858 1.000 87.231 0 49 ARG BBB CZ 1 ? +ATOM 3186 N NH1 . ARG B 1 49 ? 22.298 27.984 27.789 1.000 90.399 0 49 ARG BBB NH1 1 ? +ATOM 3187 N NH2 . ARG B 1 49 ? 21.418 29.878 28.717 1.000 85.851 0 49 ARG BBB NH2 1 ? +ATOM 3188 N N . VAL B 1 50 ? 18.273 25.818 34.403 1.000 49.175 0 50 VAL BBB N 1 ? +ATOM 3189 C CA . VAL B 1 50 ? 17.407 26.288 35.474 1.000 44.492 0 50 VAL BBB CA 1 ? +ATOM 3190 C C . VAL B 1 50 ? 18.217 26.483 36.749 1.000 40.641 0 50 VAL BBB C 1 ? +ATOM 3191 O O . VAL B 1 50 ? 19.321 25.969 36.880 1.000 39.339 0 50 VAL BBB O 1 ? +ATOM 3192 C CB . VAL B 1 50 ? 16.231 25.327 35.736 1.000 43.654 0 50 VAL BBB CB 1 ? +ATOM 3193 C CG1 . VAL B 1 50 ? 15.180 25.398 34.639 1.000 43.796 0 50 VAL BBB CG1 1 ? +ATOM 3194 C CG2 . VAL B 1 50 ? 16.705 23.897 35.936 1.000 44.132 0 50 VAL BBB CG2 1 ? +ATOM 3195 N N . ALA B 1 51 ? 17.623 27.235 37.676 1.000 38.144 0 51 ALA BBB N 1 ? +ATOM 3196 C CA . ALA B 1 51 ? 18.123 27.373 39.031 1.000 37.358 0 51 ALA BBB CA 1 ? +ATOM 3197 C C . ALA B 1 51 ? 17.222 26.576 39.966 1.000 35.549 0 51 ALA BBB C 1 ? +ATOM 3198 O O . ALA B 1 51 ? 16.005 26.748 39.953 1.000 34.534 0 51 ALA BBB O 1 ? +ATOM 3199 C CB . ALA B 1 51 ? 18.157 28.828 39.428 1.000 36.398 0 51 ALA BBB CB 1 ? +ATOM 3200 N N . VAL B 1 52 ? 17.838 25.725 40.787 1.000 35.876 0 52 VAL BBB N 1 ? +ATOM 3201 C CA . VAL B 1 52 ? 17.118 24.919 41.760 1.000 34.750 0 52 VAL BBB CA 1 ? +ATOM 3202 C C . VAL B 1 52 ? 17.507 25.398 43.155 1.000 33.873 0 52 VAL BBB C 1 ? +ATOM 3203 O O . VAL B 1 52 ? 18.662 25.270 43.544 1.000 33.000 0 52 VAL BBB O 1 ? +ATOM 3204 C CB . VAL B 1 52 ? 17.446 23.429 41.560 1.000 35.236 0 52 VAL BBB CB 1 ? +ATOM 3205 C CG1 . VAL B 1 52 ? 16.659 22.552 42.521 1.000 35.727 0 52 VAL BBB CG1 1 ? +ATOM 3206 C CG2 . VAL B 1 52 ? 17.227 22.991 40.116 1.000 34.348 0 52 VAL BBB CG2 1 ? +ATOM 3207 N N . LYS B 1 53 ? 16.550 25.965 43.893 1.000 34.689 0 53 LYS BBB N 1 ? +ATOM 3208 C CA . LYS B 1 53 ? 16.819 26.458 45.234 1.000 37.027 0 53 LYS BBB CA 1 ? +ATOM 3209 C C . LYS B 1 53 ? 16.240 25.503 46.276 1.000 37.148 0 53 LYS BBB C 1 ? +ATOM 3210 O O . LYS B 1 53 ? 15.033 25.306 46.327 1.000 36.327 0 53 LYS BBB O 1 ? +ATOM 3211 C CB . LYS B 1 53 ? 16.234 27.855 45.454 1.000 38.218 0 53 LYS BBB CB 1 ? +ATOM 3212 C CG . LYS B 1 53 ? 16.266 28.298 46.910 1.000 42.017 0 53 LYS BBB CG 1 ? +ATOM 3213 C CD . LYS B 1 53 ? 16.451 29.780 47.140 1.000 45.328 0 53 LYS BBB CD 1 ? +ATOM 3214 C CE . LYS B 1 53 ? 15.173 30.523 47.457 1.000 48.529 0 53 LYS BBB CE 1 ? +ATOM 3215 N NZ . LYS B 1 53 ? 15.473 31.815 48.124 1.000 50.637 0 53 LYS BBB NZ 1 ? +ATOM 3216 N N . LYS B 1 54 ? 17.112 24.938 47.119 1.000 38.313 0 54 LYS BBB N 1 ? +ATOM 3217 C CA . LYS B 1 54 ? 16.681 24.169 48.273 1.000 39.537 0 54 LYS BBB CA 1 ? +ATOM 3218 C C . LYS B 1 54 ? 16.536 25.108 49.462 1.000 39.174 0 54 LYS BBB C 1 ? +ATOM 3219 O O . LYS B 1 54 ? 17.523 25.656 49.928 1.000 40.965 0 54 LYS BBB O 1 ? +ATOM 3220 C CB . LYS B 1 54 ? 17.685 23.057 48.591 1.000 42.703 0 54 LYS BBB CB 1 ? +ATOM 3221 C CG . LYS B 1 54 ? 17.349 22.223 49.824 1.000 44.785 0 54 LYS BBB CG 1 ? +ATOM 3222 C CD . LYS B 1 54 ? 18.214 20.987 50.006 1.000 46.475 0 54 LYS BBB CD 1 ? +ATOM 3223 C CE . LYS B 1 54 ? 17.965 20.302 51.335 1.000 47.371 0 54 LYS BBB CE 1 ? +ATOM 3224 N NZ . LYS B 1 54 ? 18.677 19.006 51.446 1.000 48.325 0 54 LYS BBB NZ 1 ? +ATOM 3225 N N . LEU B 1 55 ? 15.305 25.288 49.948 1.000 39.922 0 55 LEU BBB N 1 ? +ATOM 3226 C CA . LEU B 1 55 ? 15.062 26.122 51.114 1.000 41.364 0 55 LEU BBB CA 1 ? +ATOM 3227 C C . LEU B 1 55 ? 15.776 25.512 52.312 1.000 42.393 0 55 LEU BBB C 1 ? +ATOM 3228 O O . LEU B 1 55 ? 15.786 24.294 52.471 1.000 43.552 0 55 LEU BBB O 1 ? +ATOM 3229 C CB . LEU B 1 55 ? 13.553 26.218 51.372 1.000 41.962 0 55 LEU BBB CB 1 ? +ATOM 3230 C CG . LEU B 1 55 ? 12.723 26.885 50.274 1.000 42.152 0 55 LEU BBB CG 1 ? +ATOM 3231 C CD1 . LEU B 1 55 ? 11.303 27.140 50.745 1.000 42.781 0 55 LEU BBB CD1 1 ? +ATOM 3232 C CD2 . LEU B 1 55 ? 13.349 28.189 49.824 1.000 43.317 0 55 LEU BBB CD2 1 ? +ATOM 3233 N N . SER B 1 56 ? 16.379 26.359 53.147 1.000 44.074 0 56 SER BBB N 1 ? +ATOM 3234 C CA . SER B 1 56 ? 17.056 25.867 54.337 1.000 47.246 0 56 SER BBB CA 1 ? +ATOM 3235 C C . SER B 1 56 ? 16.148 26.034 55.553 1.000 47.081 0 56 SER BBB C 1 ? +ATOM 3236 O O . SER B 1 56 ? 15.471 27.050 55.690 1.000 46.246 0 56 SER BBB O 1 ? +ATOM 3237 C CB . SER B 1 56 ? 18.403 26.529 54.533 1.000 47.193 0 56 SER BBB CB 1 ? +ATOM 3238 O OG . SER B 1 56 ? 18.296 27.936 54.427 1.000 47.575 0 56 SER BBB OG 1 ? +ATOM 3239 N N . ARG B 1 57 ? 16.126 24.994 56.397 1.000 50.128 0 57 ARG BBB N 1 ? +ATOM 3240 C CA . ARG B 1 57 ? 15.344 24.949 57.626 1.000 52.651 0 57 ARG BBB CA 1 ? +ATOM 3241 C C . ARG B 1 57 ? 14.032 25.705 57.426 1.000 47.496 0 57 ARG BBB C 1 ? +ATOM 3242 O O . ARG B 1 57 ? 13.751 26.668 58.132 1.000 48.409 0 57 ARG BBB O 1 ? +ATOM 3243 C CB . ARG B 1 57 ? 16.165 25.499 58.803 1.000 60.604 0 57 ARG BBB CB 1 ? +ATOM 3244 C CG . ARG B 1 57 ? 17.602 24.992 58.853 1.000 67.457 0 57 ARG BBB CG 1 ? +ATOM 3245 C CD . ARG B 1 57 ? 18.259 24.970 60.229 1.000 73.956 0 57 ARG BBB CD 1 ? +ATOM 3246 N NE . ARG B 1 57 ? 18.224 26.208 61.007 1.000 81.608 0 57 ARG BBB NE 1 ? +ATOM 3247 C CZ . ARG B 1 57 ? 18.759 27.378 60.644 1.000 88.945 0 57 ARG BBB CZ 1 ? +ATOM 3248 N NH1 . ARG B 1 57 ? 18.893 28.345 61.536 1.000 89.190 0 57 ARG BBB NH1 1 ? +ATOM 3249 N NH2 . ARG B 1 57 ? 19.214 27.572 59.415 1.000 89.212 0 57 ARG BBB NH2 1 ? +ATOM 3250 N N . PRO B 1 58 ? 13.190 25.307 56.446 1.000 43.132 0 58 PRO BBB N 1 ? +ATOM 3251 C CA . PRO B 1 58 ? 11.970 26.054 56.140 1.000 40.993 0 58 PRO BBB CA 1 ? +ATOM 3252 C C . PRO B 1 58 ? 10.951 26.168 57.277 1.000 40.069 0 58 PRO BBB C 1 ? +ATOM 3253 O O . PRO B 1 58 ? 10.172 27.117 57.296 1.000 39.005 0 58 PRO BBB O 1 ? +ATOM 3254 C CB . PRO B 1 58 ? 11.370 25.290 54.946 1.000 38.996 0 58 PRO BBB CB 1 ? +ATOM 3255 C CG . PRO B 1 58 ? 11.993 23.919 55.007 1.000 38.634 0 58 PRO BBB CG 1 ? +ATOM 3256 C CD . PRO B 1 58 ? 13.378 24.147 55.561 1.000 40.784 0 58 PRO BBB CD 1 ? +ATOM 3257 N N . PHE B 1 59 ? 10.968 25.224 58.226 1.000 39.989 0 59 PHE BBB N 1 ? +ATOM 3258 C CA . PHE B 1 59 ? 9.938 25.151 59.250 1.000 41.814 0 59 PHE BBB CA 1 ? +ATOM 3259 C C . PHE B 1 59 ? 10.560 25.123 60.647 1.000 46.807 0 59 PHE BBB C 1 ? +ATOM 3260 O O . PHE B 1 59 ? 10.004 24.528 61.567 1.000 46.646 0 59 PHE BBB O 1 ? +ATOM 3261 C CB . PHE B 1 59 ? 9.067 23.908 59.031 1.000 39.834 0 59 PHE BBB CB 1 ? +ATOM 3262 C CG . PHE B 1 59 ? 8.585 23.716 57.617 1.000 36.854 0 59 PHE BBB CG 1 ? +ATOM 3263 C CD1 . PHE B 1 59 ? 7.649 24.576 57.063 1.000 34.989 0 59 PHE BBB CD1 1 ? +ATOM 3264 C CD2 . PHE B 1 59 ? 9.073 22.678 56.837 1.000 36.081 0 59 PHE BBB CD2 1 ? +ATOM 3265 C CE1 . PHE B 1 59 ? 7.219 24.400 55.759 1.000 33.843 0 59 PHE BBB CE1 1 ? +ATOM 3266 C CE2 . PHE B 1 59 ? 8.635 22.500 55.534 1.000 34.808 0 59 PHE BBB CE2 1 ? +ATOM 3267 C CZ . PHE B 1 59 ? 7.714 23.366 54.996 1.000 33.842 0 59 PHE BBB CZ 1 ? +ATOM 3268 N N . GLN B 1 60 ? 11.699 25.798 60.821 1.000 52.940 0 60 GLN BBB N 1 ? +ATOM 3269 C CA . GLN B 1 60 ? 12.399 25.783 62.096 1.000 58.736 0 60 GLN BBB CA 1 ? +ATOM 3270 C C . GLN B 1 60 ? 11.622 26.585 63.139 1.000 57.515 0 60 GLN BBB C 1 ? +ATOM 3271 O O . GLN B 1 60 ? 11.833 26.417 64.334 1.000 60.168 0 60 GLN BBB O 1 ? +ATOM 3272 C CB . GLN B 1 60 ? 13.820 26.332 61.946 1.000 64.448 0 60 GLN BBB CB 1 ? +ATOM 3273 C CG . GLN B 1 60 ? 13.876 27.787 61.502 1.000 70.427 0 60 GLN BBB CG 1 ? +ATOM 3274 C CD . GLN B 1 60 ? 15.292 28.300 61.409 1.000 76.427 0 60 GLN BBB CD 1 ? +ATOM 3275 O OE1 . GLN B 1 60 ? 15.792 28.591 60.323 1.000 79.090 0 60 GLN BBB OE1 1 ? +ATOM 3276 N NE2 . GLN B 1 60 ? 15.945 28.417 62.554 1.000 78.002 0 60 GLN BBB NE2 1 ? +ATOM 3277 N N . SER B 1 61 ? 10.727 27.460 62.677 1.000 56.028 0 61 SER BBB N 1 ? +ATOM 3278 C CA . SER B 1 61 ? 10.014 28.370 63.554 1.000 55.956 0 61 SER BBB CA 1 ? +ATOM 3279 C C . SER B 1 61 ? 8.676 28.733 62.918 1.000 52.786 0 61 SER BBB C 1 ? +ATOM 3280 O O . SER B 1 61 ? 8.463 28.461 61.740 1.000 51.123 0 61 SER BBB O 1 ? +ATOM 3281 C CB . SER B 1 61 ? 10.854 29.591 63.815 1.000 57.173 0 61 SER BBB CB 1 ? +ATOM 3282 O OG . SER B 1 61 ? 10.133 30.547 64.572 1.000 61.063 0 61 SER BBB OG 1 ? +ATOM 3283 N N . ILE B 1 62 ? 7.784 29.347 63.705 1.000 50.906 0 62 ILE BBB N 1 ? +ATOM 3284 C CA . ILE B 1 62 ? 6.539 29.881 63.176 1.000 49.342 0 62 ILE BBB CA 1 ? +ATOM 3285 C C . ILE B 1 62 ? 6.858 30.984 62.172 1.000 50.242 0 62 ILE BBB C 1 ? +ATOM 3286 O O . ILE B 1 62 ? 6.273 31.012 61.095 1.000 48.976 0 62 ILE BBB O 1 ? +ATOM 3287 C CB . ILE B 1 62 ? 5.599 30.359 64.302 1.000 48.884 0 62 ILE BBB CB 1 ? +ATOM 3288 C CG1 . ILE B 1 62 ? 4.788 29.189 64.859 1.000 50.031 0 62 ILE BBB CG1 1 ? +ATOM 3289 C CG2 . ILE B 1 62 ? 4.694 31.492 63.840 1.000 48.174 0 62 ILE BBB CG2 1 ? +ATOM 3290 C CD1 . ILE B 1 62 ? 3.625 29.597 65.733 1.000 52.746 0 62 ILE BBB CD1 1 ? +ATOM 3291 N N . ILE B 1 63 ? 7.781 31.883 62.538 1.000 52.891 0 63 ILE BBB N 1 ? +ATOM 3292 C CA . ILE B 1 63 ? 8.219 32.956 61.653 1.000 53.864 0 63 ILE BBB CA 1 ? +ATOM 3293 C C . ILE B 1 63 ? 8.748 32.371 60.342 1.000 52.472 0 63 ILE BBB C 1 ? +ATOM 3294 O O . ILE B 1 63 ? 8.466 32.906 59.275 1.000 50.012 0 63 ILE BBB O 1 ? +ATOM 3295 C CB . ILE B 1 63 ? 9.254 33.870 62.350 1.000 57.019 0 63 ILE BBB CB 1 ? +ATOM 3296 C CG1 . ILE B 1 63 ? 9.773 34.982 61.433 1.000 56.819 0 63 ILE BBB CG1 1 ? +ATOM 3297 C CG2 . ILE B 1 63 ? 10.404 33.073 62.951 1.000 59.668 0 63 ILE BBB CG2 1 ? +ATOM 3298 C CD1 . ILE B 1 63 ? 8.761 36.062 61.140 1.000 58.055 0 63 ILE BBB CD1 1 ? +ATOM 3299 N N . HIS B 1 64 ? 9.510 31.273 60.426 1.000 54.132 0 64 HIS BBB N 1 ? +ATOM 3300 C CA . HIS B 1 64 ? 10.124 30.661 59.256 1.000 53.962 0 64 HIS BBB CA 1 ? +ATOM 3301 C C . HIS B 1 64 ? 9.087 29.862 58.465 1.000 47.850 0 64 HIS BBB C 1 ? +ATOM 3302 O O . HIS B 1 64 ? 9.101 29.871 57.237 1.000 45.263 0 64 HIS BBB O 1 ? +ATOM 3303 C CB . HIS B 1 64 ? 11.363 29.859 59.670 1.000 58.797 0 64 HIS BBB CB 1 ? +ATOM 3304 C CG . HIS B 1 64 ? 12.559 30.726 59.880 1.000 66.551 0 64 HIS BBB CG 1 ? +ATOM 3305 N ND1 . HIS B 1 64 ? 13.852 30.312 59.643 1.000 72.022 0 64 HIS BBB ND1 1 ? +ATOM 3306 C CD2 . HIS B 1 64 ? 12.651 31.992 60.321 1.000 70.846 0 64 HIS BBB CD2 1 ? +ATOM 3307 C CE1 . HIS B 1 64 ? 14.685 31.307 59.924 1.000 74.492 0 64 HIS BBB CE1 1 ? +ATOM 3308 N NE2 . HIS B 1 64 ? 13.976 32.338 60.334 1.000 73.108 0 64 HIS BBB NE2 1 ? +ATOM 3309 N N . ALA B 1 65 ? 8.174 29.194 59.174 1.000 44.011 0 65 ALA BBB N 1 ? +ATOM 3310 C CA . ALA B 1 65 ? 7.100 28.454 58.537 1.000 41.173 0 65 ALA BBB CA 1 ? +ATOM 3311 C C . ALA B 1 65 ? 6.157 29.413 57.817 1.000 39.027 0 65 ALA BBB C 1 ? +ATOM 3312 O O . ALA B 1 65 ? 5.645 29.104 56.746 1.000 36.268 0 65 ALA BBB O 1 ? +ATOM 3313 C CB . ALA B 1 65 ? 6.369 27.632 59.568 1.000 41.898 0 65 ALA BBB CB 1 ? +ATOM 3314 N N . LYS B 1 66 ? 5.936 30.586 58.414 1.000 40.478 0 66 LYS BBB N 1 ? +ATOM 3315 C CA . LYS B 1 66 ? 5.016 31.560 57.856 1.000 40.932 0 66 LYS BBB CA 1 ? +ATOM 3316 C C . LYS B 1 66 ? 5.658 32.237 56.645 1.000 40.759 0 66 LYS BBB C 1 ? +ATOM 3317 O O . LYS B 1 66 ? 4.962 32.574 55.691 1.000 38.753 0 66 LYS BBB O 1 ? +ATOM 3318 C CB . LYS B 1 66 ? 4.593 32.555 58.940 1.000 44.195 0 66 LYS BBB CB 1 ? +ATOM 3319 C CG . LYS B 1 66 ? 3.289 33.288 58.664 1.000 47.086 0 66 LYS BBB CG 1 ? +ATOM 3320 C CD . LYS B 1 66 ? 2.717 34.008 59.868 1.000 50.041 0 66 LYS BBB CD 1 ? +ATOM 3321 C CE . LYS B 1 66 ? 1.527 34.879 59.518 1.000 50.934 0 66 LYS BBB CE 1 ? +ATOM 3322 N NZ . LYS B 1 66 ? 1.272 35.897 60.564 1.000 53.324 0 66 LYS BBB NZ 1 ? +ATOM 3323 N N . ARG B 1 67 ? 6.987 32.407 56.667 1.000 42.785 0 67 ARG BBB N 1 ? +ATOM 3324 C CA . ARG B 1 67 ? 7.668 33.105 55.590 1.000 47.787 0 67 ARG BBB CA 1 ? +ATOM 3325 C C . ARG B 1 67 ? 7.730 32.193 54.367 1.000 44.400 0 67 ARG BBB C 1 ? +ATOM 3326 O O . ARG B 1 67 ? 7.592 32.667 53.242 1.000 44.113 0 67 ARG BBB O 1 ? +ATOM 3327 C CB . ARG B 1 67 ? 9.050 33.617 56.028 1.000 57.751 0 67 ARG BBB CB 1 ? +ATOM 3328 C CG . ARG B 1 67 ? 10.141 32.558 56.128 1.000 67.404 0 67 ARG BBB CG 1 ? +ATOM 3329 C CD . ARG B 1 67 ? 10.918 32.333 54.839 1.000 75.942 0 67 ARG BBB CD 1 ? +ATOM 3330 N NE . ARG B 1 67 ? 11.354 30.943 54.691 1.000 84.171 0 67 ARG BBB NE 1 ? +ATOM 3331 C CZ . ARG B 1 67 ? 12.608 30.498 54.805 1.000 92.514 0 67 ARG BBB CZ 1 ? +ATOM 3332 N NH1 . ARG B 1 67 ? 12.870 29.219 54.598 1.000 93.565 0 67 ARG BBB NH1 1 ? +ATOM 3333 N NH2 . ARG B 1 67 ? 13.601 31.316 55.119 1.000 96.120 0 67 ARG BBB NH2 1 ? +ATOM 3334 N N . THR B 1 68 ? 7.921 30.886 54.588 1.000 41.342 0 68 THR BBB N 1 ? +ATOM 3335 C CA . THR B 1 68 ? 8.007 29.941 53.488 1.000 38.778 0 68 THR BBB CA 1 ? +ATOM 3336 C C . THR B 1 68 ? 6.665 29.863 52.762 1.000 36.815 0 68 THR BBB C 1 ? +ATOM 3337 O O . THR B 1 68 ? 6.618 29.776 51.536 1.000 34.554 0 68 THR BBB O 1 ? +ATOM 3338 C CB . THR B 1 68 ? 8.430 28.553 53.972 1.000 40.080 0 68 THR BBB CB 1 ? +ATOM 3339 O OG1 . THR B 1 68 ? 9.637 28.681 54.720 1.000 40.778 0 68 THR BBB OG1 1 ? +ATOM 3340 C CG2 . THR B 1 68 ? 8.631 27.584 52.826 1.000 40.423 0 68 THR BBB CG2 1 ? +ATOM 3341 N N . TYR B 1 69 ? 5.575 29.897 53.534 1.000 34.831 0 69 TYR BBB N 1 ? +ATOM 3342 C CA . TYR B 1 69 ? 4.240 29.823 52.969 1.000 33.504 0 69 TYR BBB CA 1 ? +ATOM 3343 C C . TYR B 1 69 ? 3.899 31.107 52.209 1.000 33.421 0 69 TYR BBB C 1 ? +ATOM 3344 O O . TYR B 1 69 ? 3.321 31.062 51.124 1.000 30.584 0 69 TYR BBB O 1 ? +ATOM 3345 C CB . TYR B 1 69 ? 3.229 29.553 54.080 1.000 33.336 0 69 TYR BBB CB 1 ? +ATOM 3346 C CG . TYR B 1 69 ? 1.804 29.529 53.603 1.000 31.954 0 69 TYR BBB CG 1 ? +ATOM 3347 C CD1 . TYR B 1 69 ? 1.355 28.549 52.737 1.000 30.911 0 69 TYR BBB CD1 1 ? +ATOM 3348 C CD2 . TYR B 1 69 ? 0.923 30.526 53.974 1.000 31.817 0 69 TYR BBB CD2 1 ? +ATOM 3349 C CE1 . TYR B 1 69 ? 0.046 28.534 52.290 1.000 30.919 0 69 TYR BBB CE1 1 ? +ATOM 3350 C CE2 . TYR B 1 69 ? -0.387 30.526 53.538 1.000 31.660 0 69 TYR BBB CE2 1 ? +ATOM 3351 C CZ . TYR B 1 69 ? -0.824 29.532 52.688 1.000 31.579 0 69 TYR BBB CZ 1 ? +ATOM 3352 O OH . TYR B 1 69 ? -2.122 29.560 52.258 1.000 34.471 0 69 TYR BBB OH 1 ? +ATOM 3353 N N . ARG B 1 70 ? 4.247 32.256 52.797 1.000 35.194 0 70 ARG BBB N 1 ? +ATOM 3354 C CA . ARG B 1 70 ? 4.058 33.538 52.139 1.000 35.695 0 70 ARG BBB CA 1 ? +ATOM 3355 C C . ARG B 1 70 ? 4.845 33.565 50.829 1.000 34.475 0 70 ARG BBB C 1 ? +ATOM 3356 O O . ARG B 1 70 ? 4.292 33.887 49.786 1.000 32.049 0 70 ARG BBB O 1 ? +ATOM 3357 C CB . ARG B 1 70 ? 4.461 34.682 53.076 1.000 37.783 0 70 ARG BBB CB 1 ? +ATOM 3358 C CG . ARG B 1 70 ? 4.556 36.046 52.406 1.000 39.982 0 70 ARG BBB CG 1 ? +ATOM 3359 C CD . ARG B 1 70 ? 4.632 37.184 53.407 1.000 43.063 0 70 ARG BBB CD 1 ? +ATOM 3360 N NE . ARG B 1 70 ? 5.549 36.889 54.507 1.000 45.372 0 70 ARG BBB NE 1 ? +ATOM 3361 C CZ . ARG B 1 70 ? 5.204 36.755 55.786 1.000 46.794 0 70 ARG BBB CZ 1 ? +ATOM 3362 N NH1 . ARG B 1 70 ? 3.950 36.935 56.171 1.000 48.140 0 70 ARG BBB NH1 1 ? +ATOM 3363 N NH2 . ARG B 1 70 ? 6.125 36.434 56.682 1.000 47.821 0 70 ARG BBB NH2 1 ? +ATOM 3364 N N . GLU B 1 71 ? 6.133 33.223 50.878 1.000 36.101 0 71 GLU BBB N 1 ? +ATOM 3365 C CA . GLU B 1 71 ? 6.961 33.294 49.687 1.000 39.289 0 71 GLU BBB CA 1 ? +ATOM 3366 C C . GLU B 1 71 ? 6.357 32.416 48.590 1.000 37.654 0 71 GLU BBB C 1 ? +ATOM 3367 O O . GLU B 1 71 ? 6.198 32.846 47.448 1.000 37.348 0 71 GLU BBB O 1 ? +ATOM 3368 C CB . GLU B 1 71 ? 8.397 32.858 49.982 1.000 44.087 0 71 GLU BBB CB 1 ? +ATOM 3369 C CG . GLU B 1 71 ? 9.375 33.246 48.886 1.000 48.983 0 71 GLU BBB CG 1 ? +ATOM 3370 C CD . GLU B 1 71 ? 10.571 32.327 48.690 1.000 56.792 0 71 GLU BBB CD 1 ? +ATOM 3371 O OE1 . GLU B 1 71 ? 10.689 31.316 49.425 1.000 62.992 0 71 GLU BBB OE1 1 ? +ATOM 3372 O OE2 . GLU B 1 71 ? 11.386 32.619 47.785 1.000 62.507 0 71 GLU BBB OE2 1 ? +ATOM 3373 N N . LEU B 1 72 ? 6.001 31.183 48.949 1.000 35.585 0 72 LEU BBB N 1 ? +ATOM 3374 C CA . LEU B 1 72 ? 5.601 30.203 47.955 1.000 34.894 0 72 LEU BBB CA 1 ? +ATOM 3375 C C . LEU B 1 72 ? 4.259 30.596 47.332 1.000 33.484 0 72 LEU BBB C 1 ? +ATOM 3376 O O . LEU B 1 72 ? 4.066 30.470 46.125 1.000 33.783 0 72 LEU BBB O 1 ? +ATOM 3377 C CB . LEU B 1 72 ? 5.559 28.825 48.622 1.000 34.566 0 72 LEU BBB CB 1 ? +ATOM 3378 C CG . LEU B 1 72 ? 5.155 27.666 47.718 1.000 35.433 0 72 LEU BBB CG 1 ? +ATOM 3379 C CD1 . LEU B 1 72 ? 6.097 27.540 46.528 1.000 36.710 0 72 LEU BBB CD1 1 ? +ATOM 3380 C CD2 . LEU B 1 72 ? 5.129 26.371 48.505 1.000 36.466 0 72 LEU BBB CD2 1 ? +ATOM 3381 N N . ARG B 1 73 ? 3.341 31.097 48.155 1.000 32.946 0 73 ARG BBB N 1 ? +ATOM 3382 C CA . ARG B 1 73 ? 2.040 31.527 47.674 1.000 33.602 0 73 ARG BBB CA 1 ? +ATOM 3383 C C . ARG B 1 73 ? 2.190 32.629 46.628 1.000 32.893 0 73 ARG BBB C 1 ? +ATOM 3384 O O . ARG B 1 73 ? 1.557 32.584 45.576 1.000 32.822 0 73 ARG BBB O 1 ? +ATOM 3385 C CB . ARG B 1 73 ? 1.170 31.969 48.853 1.000 34.541 0 73 ARG BBB CB 1 ? +ATOM 3386 C CG . ARG B 1 73 ? 0.379 30.829 49.474 1.000 35.894 0 73 ARG BBB CG 1 ? +ATOM 3387 C CD . ARG B 1 73 ? -0.956 30.607 48.784 1.000 37.690 0 73 ARG BBB CD 1 ? +ATOM 3388 N NE . ARG B 1 73 ? -2.049 31.170 49.570 1.000 41.466 0 73 ARG BBB NE 1 ? +ATOM 3389 C CZ . ARG B 1 73 ? -2.952 32.049 49.143 1.000 45.108 0 73 ARG BBB CZ 1 ? +ATOM 3390 N NH1 . ARG B 1 73 ? -2.907 32.546 47.919 1.000 46.673 0 73 ARG BBB NH1 1 ? +ATOM 3391 N NH2 . ARG B 1 73 ? -3.915 32.433 49.960 1.000 48.883 0 73 ARG BBB NH2 1 ? +ATOM 3392 N N . LEU B 1 74 ? 3.051 33.600 46.920 1.000 33.645 0 74 LEU BBB N 1 ? +ATOM 3393 C CA . LEU B 1 74 ? 3.291 34.713 46.020 1.000 34.845 0 74 LEU BBB CA 1 ? +ATOM 3394 C C . LEU B 1 74 ? 3.945 34.209 44.736 1.000 33.884 0 74 LEU BBB C 1 ? +ATOM 3395 O O . LEU B 1 74 ? 3.519 34.561 43.640 1.000 33.308 0 74 LEU BBB O 1 ? +ATOM 3396 C CB . LEU B 1 74 ? 4.178 35.743 46.731 1.000 37.178 0 74 LEU BBB CB 1 ? +ATOM 3397 C CG . LEU B 1 74 ? 4.405 37.050 45.973 1.000 40.183 0 74 LEU BBB CG 1 ? +ATOM 3398 C CD1 . LEU B 1 74 ? 3.097 37.806 45.787 1.000 42.293 0 74 LEU BBB CD1 1 ? +ATOM 3399 C CD2 . LEU B 1 74 ? 5.418 37.934 46.687 1.000 41.160 0 74 LEU BBB CD2 1 ? +ATOM 3400 N N . LEU B 1 75 ? 4.988 33.388 44.874 1.000 32.353 0 75 LEU BBB N 1 ? +ATOM 3401 C CA . LEU B 1 75 ? 5.747 32.959 43.716 1.000 32.044 0 75 LEU BBB CA 1 ? +ATOM 3402 C C . LEU B 1 75 ? 4.834 32.218 42.744 1.000 31.582 0 75 LEU BBB C 1 ? +ATOM 3403 O O . LEU B 1 75 ? 5.024 32.331 41.535 1.000 32.881 0 75 LEU BBB O 1 ? +ATOM 3404 C CB . LEU B 1 75 ? 6.921 32.083 44.166 1.000 33.338 0 75 LEU BBB CB 1 ? +ATOM 3405 C CG . LEU B 1 75 ? 8.112 32.820 44.775 1.000 34.290 0 75 LEU BBB CG 1 ? +ATOM 3406 C CD1 . LEU B 1 75 ? 9.216 31.847 45.126 1.000 35.299 0 75 LEU BBB CD1 1 ? +ATOM 3407 C CD2 . LEU B 1 75 ? 8.650 33.886 43.837 1.000 35.123 0 75 LEU BBB CD2 1 ? +ATOM 3408 N N . LYS B 1 76 ? 3.852 31.476 43.274 1.000 29.936 0 76 LYS BBB N 1 ? +ATOM 3409 C CA . LYS B 1 76 ? 2.912 30.724 42.452 1.000 29.541 0 76 LYS BBB CA 1 ? +ATOM 3410 C C . LYS B 1 76 ? 1.927 31.661 41.754 1.000 30.040 0 76 LYS BBB C 1 ? +ATOM 3411 O O . LYS B 1 76 ? 1.470 31.374 40.651 1.000 30.360 0 76 LYS BBB O 1 ? +ATOM 3412 C CB . LYS B 1 76 ? 2.138 29.703 43.293 1.000 28.905 0 76 LYS BBB CB 1 ? +ATOM 3413 C CG . LYS B 1 76 ? 2.913 28.445 43.680 1.000 29.171 0 76 LYS BBB CG 1 ? +ATOM 3414 C CD . LYS B 1 76 ? 2.127 27.446 44.522 1.000 28.587 0 76 LYS BBB CD 1 ? +ATOM 3415 C CE . LYS B 1 76 ? 0.819 27.048 43.875 1.000 28.657 0 76 LYS BBB CE 1 ? +ATOM 3416 N NZ . LYS B 1 76 ? 0.206 25.868 44.524 1.000 29.147 0 76 LYS BBB NZ 1 ? +ATOM 3417 N N . HIS B 1 77 ? 1.587 32.773 42.412 1.000 31.457 0 77 HIS BBB N 1 ? +ATOM 3418 C CA . HIS B 1 77 ? 0.571 33.688 41.920 1.000 31.778 0 77 HIS BBB CA 1 ? +ATOM 3419 C C . HIS B 1 77 ? 1.089 34.543 40.762 1.000 32.290 0 77 HIS BBB C 1 ? +ATOM 3420 O O . HIS B 1 77 ? 0.324 34.931 39.893 1.000 35.461 0 77 HIS BBB O 1 ? +ATOM 3421 C CB . HIS B 1 77 ? 0.080 34.584 43.059 1.000 32.685 0 77 HIS BBB CB 1 ? +ATOM 3422 C CG . HIS B 1 77 ? -1.109 35.375 42.659 1.000 35.074 0 77 HIS BBB CG 1 ? +ATOM 3423 N ND1 . HIS B 1 77 ? -2.338 34.788 42.452 1.000 36.598 0 77 HIS BBB ND1 1 ? +ATOM 3424 C CD2 . HIS B 1 77 ? -1.258 36.675 42.389 1.000 35.314 0 77 HIS BBB CD2 1 ? +ATOM 3425 C CE1 . HIS B 1 77 ? -3.200 35.721 42.077 1.000 37.860 0 77 HIS BBB CE1 1 ? +ATOM 3426 N NE2 . HIS B 1 77 ? -2.564 36.874 42.035 1.000 36.458 0 77 HIS BBB NE2 1 ? +ATOM 3427 N N . MET B 1 78 ? 2.392 34.830 40.746 1.000 32.710 0 78 MET BBB N 1 ? +ATOM 3428 C CA . MET B 1 78 ? 2.966 35.803 39.834 1.000 32.955 0 78 MET BBB CA 1 ? +ATOM 3429 C C . MET B 1 78 ? 3.214 35.182 38.459 1.000 33.401 0 78 MET BBB C 1 ? +ATOM 3430 O O . MET B 1 78 ? 4.221 34.499 38.276 1.000 32.388 0 78 MET BBB O 1 ? +ATOM 3431 C CB . MET B 1 78 ? 4.305 36.286 40.396 1.000 33.022 0 78 MET BBB CB 1 ? +ATOM 3432 C CG . MET B 1 78 ? 4.172 37.107 41.654 1.000 34.213 0 78 MET BBB CG 1 ? +ATOM 3433 S SD . MET B 1 78 ? 3.519 38.765 41.357 1.000 35.936 0 78 MET BBB SD 1 ? +ATOM 3434 C CE . MET B 1 78 ? 1.825 38.578 41.911 1.000 34.957 0 78 MET BBB CE 1 ? +ATOM 3435 N N . LYS B 1 79 ? 2.326 35.460 37.491 1.000 33.363 0 79 LYS BBB N 1 ? +ATOM 3436 C CA . LYS B 1 79 ? 2.490 34.978 36.123 1.000 33.837 0 79 LYS BBB CA 1 ? +ATOM 3437 C C . LYS B 1 79 ? 2.498 36.148 35.131 1.000 31.571 0 79 LYS BBB C 1 ? +ATOM 3438 O O . LYS B 1 79 ? 1.460 36.520 34.580 1.000 31.737 0 79 LYS BBB O 1 ? +ATOM 3439 C CB . LYS B 1 79 ? 1.392 33.967 35.771 1.000 36.851 0 79 LYS BBB CB 1 ? +ATOM 3440 C CG . LYS B 1 79 ? 1.720 32.510 36.079 1.000 40.637 0 79 LYS BBB CG 1 ? +ATOM 3441 C CD . LYS B 1 79 ? 1.150 31.974 37.379 1.000 42.316 0 79 LYS BBB CD 1 ? +ATOM 3442 C CE . LYS B 1 79 ? -0.269 31.464 37.233 1.000 45.146 0 79 LYS BBB CE 1 ? +ATOM 3443 N NZ . LYS B 1 79 ? -0.758 30.864 38.498 1.000 46.996 0 79 LYS BBB NZ 1 ? +ATOM 3444 N N . HIS B 1 80 ? 3.698 36.680 34.862 1.000 28.806 0 80 HIS BBB N 1 ? +ATOM 3445 C CA . HIS B 1 80 ? 3.868 37.875 34.058 1.000 27.591 0 80 HIS BBB CA 1 ? +ATOM 3446 C C . HIS B 1 80 ? 5.254 37.865 33.417 1.000 28.509 0 80 HIS BBB C 1 ? +ATOM 3447 O O . HIS B 1 80 ? 6.225 37.476 34.051 1.000 28.799 0 80 HIS BBB O 1 ? +ATOM 3448 C CB . HIS B 1 80 ? 3.660 39.101 34.952 1.000 26.698 0 80 HIS BBB CB 1 ? +ATOM 3449 C CG . HIS B 1 80 ? 3.570 40.395 34.215 1.000 26.839 0 80 HIS BBB CG 1 ? +ATOM 3450 N ND1 . HIS B 1 80 ? 4.669 41.089 33.764 1.000 25.858 0 80 HIS BBB ND1 1 ? +ATOM 3451 C CD2 . HIS B 1 80 ? 2.500 41.127 33.874 1.000 26.906 0 80 HIS BBB CD2 1 ? +ATOM 3452 C CE1 . HIS B 1 80 ? 4.262 42.198 33.172 1.000 26.828 0 80 HIS BBB CE1 1 ? +ATOM 3453 N NE2 . HIS B 1 80 ? 2.948 42.241 33.226 1.000 26.911 0 80 HIS BBB NE2 1 ? +ATOM 3454 N N . GLU B 1 81 ? 5.346 38.333 32.169 1.000 30.307 0 81 GLU BBB N 1 ? +ATOM 3455 C CA . GLU B 1 81 ? 6.586 38.323 31.407 1.000 32.001 0 81 GLU BBB CA 1 ? +ATOM 3456 C C . GLU B 1 81 ? 7.702 39.089 32.115 1.000 30.578 0 81 GLU BBB C 1 ? +ATOM 3457 O O . GLU B 1 81 ? 8.867 38.789 31.895 1.000 29.359 0 81 GLU BBB O 1 ? +ATOM 3458 C CB . GLU B 1 81 ? 6.378 38.974 30.039 1.000 37.008 0 81 GLU BBB CB 1 ? +ATOM 3459 C CG . GLU B 1 81 ? 5.487 38.176 29.108 1.000 42.690 0 81 GLU BBB CG 1 ? +ATOM 3460 C CD . GLU B 1 81 ? 4.826 38.991 28.005 1.000 51.646 0 81 GLU BBB CD 1 ? +ATOM 3461 O OE1 . GLU B 1 81 ? 5.551 39.696 27.251 1.000 55.326 0 81 GLU BBB OE1 1 ? +ATOM 3462 O OE2 . GLU B 1 81 ? 3.578 38.919 27.897 1.000 59.233 0 81 GLU BBB OE2 1 ? +ATOM 3463 N N . ASN B 1 82 ? 7.354 40.107 32.919 1.000 29.720 0 82 ASN BBB N 1 ? +ATOM 3464 C CA . ASN B 1 82 ? 8.340 40.999 33.515 1.000 28.155 0 82 ASN BBB CA 1 ? +ATOM 3465 C C . ASN B 1 82 ? 8.467 40.740 35.012 1.000 27.604 0 82 ASN BBB C 1 ? +ATOM 3466 O O . ASN B 1 82 ? 8.904 41.613 35.756 1.000 26.672 0 82 ASN BBB O 1 ? +ATOM 3467 C CB . ASN B 1 82 ? 8.004 42.468 33.240 1.000 26.920 0 82 ASN BBB CB 1 ? +ATOM 3468 C CG . ASN B 1 82 ? 8.013 42.784 31.762 1.000 26.462 0 82 ASN BBB CG 1 ? +ATOM 3469 O OD1 . ASN B 1 82 ? 6.985 43.116 31.178 1.000 25.549 0 82 ASN BBB OD1 1 ? +ATOM 3470 N ND2 . ASN B 1 82 ? 9.174 42.657 31.146 1.000 26.746 0 82 ASN BBB ND2 1 ? +ATOM 3471 N N . VAL B 1 83 ? 8.085 39.537 35.444 1.000 28.291 0 83 VAL BBB N 1 ? +ATOM 3472 C CA . VAL B 1 83 ? 8.150 39.168 36.847 1.000 29.709 0 83 VAL BBB CA 1 ? +ATOM 3473 C C . VAL B 1 83 ? 8.650 37.731 36.923 1.000 30.785 0 83 VAL BBB C 1 ? +ATOM 3474 O O . VAL B 1 83 ? 8.154 36.878 36.197 1.000 31.227 0 83 VAL BBB O 1 ? +ATOM 3475 C CB . VAL B 1 83 ? 6.779 39.318 37.538 1.000 30.811 0 83 VAL BBB CB 1 ? +ATOM 3476 C CG1 . VAL B 1 83 ? 6.838 38.907 39.000 1.000 30.701 0 83 VAL BBB CG1 1 ? +ATOM 3477 C CG2 . VAL B 1 83 ? 6.214 40.732 37.412 1.000 31.540 0 83 VAL BBB CG2 1 ? +ATOM 3478 N N . ILE B 1 84 ? 9.615 37.471 37.816 1.000 31.617 0 84 ILE BBB N 1 ? +ATOM 3479 C CA . ILE B 1 84 ? 10.103 36.119 38.045 1.000 31.995 0 84 ILE BBB CA 1 ? +ATOM 3480 C C . ILE B 1 84 ? 8.904 35.195 38.240 1.000 32.434 0 84 ILE BBB C 1 ? +ATOM 3481 O O . ILE B 1 84 ? 7.938 35.580 38.900 1.000 32.388 0 84 ILE BBB O 1 ? +ATOM 3482 C CB . ILE B 1 84 ? 11.073 36.067 39.246 1.000 32.433 0 84 ILE BBB CB 1 ? +ATOM 3483 C CG1 . ILE B 1 84 ? 11.841 34.743 39.321 1.000 32.838 0 84 ILE BBB CG1 1 ? +ATOM 3484 C CG2 . ILE B 1 84 ? 10.352 36.354 40.555 1.000 31.932 0 84 ILE BBB CG2 1 ? +ATOM 3485 C CD1 . ILE B 1 84 ? 12.661 34.426 38.100 1.000 33.677 0 84 ILE BBB CD1 1 ? +ATOM 3486 N N . GLY B 1 85 ? 8.980 33.993 37.642 1.000 32.610 0 85 GLY BBB N 1 ? +ATOM 3487 C CA . GLY B 1 85 ? 7.946 32.974 37.775 1.000 32.048 0 85 GLY BBB CA 1 ? +ATOM 3488 C C . GLY B 1 85 ? 8.505 31.628 38.235 1.000 31.449 0 85 GLY BBB C 1 ? +ATOM 3489 O O . GLY B 1 85 ? 9.710 31.384 38.151 1.000 32.851 0 85 GLY BBB O 1 ? +ATOM 3490 N N . LEU B 1 86 ? 7.611 30.765 38.733 1.000 30.407 0 86 LEU BBB N 1 ? +ATOM 3491 C CA . LEU B 1 86 ? 7.965 29.425 39.179 1.000 30.266 0 86 LEU BBB CA 1 ? +ATOM 3492 C C . LEU B 1 86 ? 7.810 28.440 38.027 1.000 30.483 0 86 LEU BBB C 1 ? +ATOM 3493 O O . LEU B 1 86 ? 6.707 28.278 37.517 1.000 30.707 0 86 LEU BBB O 1 ? +ATOM 3494 C CB . LEU B 1 86 ? 7.034 29.011 40.320 1.000 31.071 0 86 LEU BBB CB 1 ? +ATOM 3495 C CG . LEU B 1 86 ? 7.602 29.079 41.736 1.000 32.389 0 86 LEU BBB CG 1 ? +ATOM 3496 C CD1 . LEU B 1 86 ? 6.603 28.504 42.729 1.000 32.039 0 86 LEU BBB CD1 1 ? +ATOM 3497 C CD2 . LEU B 1 86 ? 8.929 28.343 41.844 1.000 31.959 0 86 LEU BBB CD2 1 ? +ATOM 3498 N N . LEU B 1 87 ? 8.894 27.761 37.641 1.000 31.367 0 87 LEU BBB N 1 ? +ATOM 3499 C CA . LEU B 1 87 ? 8.778 26.667 36.692 1.000 34.011 0 87 LEU BBB CA 1 ? +ATOM 3500 C C . LEU B 1 87 ? 8.308 25.405 37.406 1.000 33.276 0 87 LEU BBB C 1 ? +ATOM 3501 O O . LEU B 1 87 ? 7.560 24.620 36.828 1.000 34.891 0 87 LEU BBB O 1 ? +ATOM 3502 C CB . LEU B 1 87 ? 10.113 26.419 35.987 1.000 36.147 0 87 LEU BBB CB 1 ? +ATOM 3503 C CG . LEU B 1 87 ? 10.576 27.524 35.047 1.000 38.492 0 87 LEU BBB CG 1 ? +ATOM 3504 C CD1 . LEU B 1 87 ? 11.758 27.047 34.219 1.000 41.093 0 87 LEU BBB CD1 1 ? +ATOM 3505 C CD2 . LEU B 1 87 ? 9.444 28.001 34.143 1.000 38.167 0 87 LEU BBB CD2 1 ? +ATOM 3506 N N . ASP B 1 88 ? 8.759 25.207 38.648 1.000 32.873 0 88 ASP BBB N 1 ? +ATOM 3507 C CA . ASP B 1 88 ? 8.415 24.000 39.382 1.000 32.889 0 88 ASP BBB CA 1 ? +ATOM 3508 C C . ASP B 1 88 ? 8.603 24.234 40.877 1.000 30.015 0 88 ASP BBB C 1 ? +ATOM 3509 O O . ASP B 1 88 ? 9.350 25.111 41.292 1.000 30.475 0 88 ASP BBB O 1 ? +ATOM 3510 C CB . ASP B 1 88 ? 9.264 22.824 38.889 1.000 35.851 0 88 ASP BBB CB 1 ? +ATOM 3511 C CG . ASP B 1 88 ? 8.709 21.437 39.175 1.000 39.258 0 88 ASP BBB CG 1 ? +ATOM 3512 O OD1 . ASP B 1 88 ? 7.658 21.334 39.858 1.000 40.415 0 88 ASP BBB OD1 1 ? +ATOM 3513 O OD2 . ASP B 1 88 ? 9.342 20.455 38.702 1.000 43.152 0 88 ASP BBB OD2 1 ? +ATOM 3514 N N . VAL B 1 89 ? 7.892 23.444 41.676 1.000 28.391 0 89 VAL BBB N 1 ? +ATOM 3515 C CA . VAL B 1 89 ? 8.178 23.300 43.092 1.000 27.656 0 89 VAL BBB CA 1 ? +ATOM 3516 C C . VAL B 1 89 ? 7.946 21.833 43.434 1.000 26.925 0 89 VAL BBB C 1 ? +ATOM 3517 O O . VAL B 1 89 ? 6.978 21.248 42.968 1.000 27.460 0 89 VAL BBB O 1 ? +ATOM 3518 C CB . VAL B 1 89 ? 7.333 24.255 43.964 1.000 26.912 0 89 VAL BBB CB 1 ? +ATOM 3519 C CG1 . VAL B 1 89 ? 5.876 24.287 43.561 1.000 26.740 0 89 VAL BBB CG1 1 ? +ATOM 3520 C CG2 . VAL B 1 89 ? 7.441 23.935 45.443 1.000 27.722 0 89 VAL BBB CG2 1 ? +ATOM 3521 N N . PHE B 1 90 ? 8.843 21.241 44.226 1.000 26.831 0 90 PHE BBB N 1 ? +ATOM 3522 C CA . PHE B 1 90 ? 8.738 19.827 44.544 1.000 27.127 0 90 PHE BBB CA 1 ? +ATOM 3523 C C . PHE B 1 90 ? 9.311 19.532 45.931 1.000 28.235 0 90 PHE BBB C 1 ? +ATOM 3524 O O . PHE B 1 90 ? 10.113 20.293 46.471 1.000 27.459 0 90 PHE BBB O 1 ? +ATOM 3525 C CB . PHE B 1 90 ? 9.415 18.974 43.462 1.000 26.580 0 90 PHE BBB CB 1 ? +ATOM 3526 C CG . PHE B 1 90 ? 10.886 19.238 43.272 1.000 26.577 0 90 PHE BBB CG 1 ? +ATOM 3527 C CD1 . PHE B 1 90 ? 11.820 18.749 44.169 1.000 27.650 0 90 PHE BBB CD1 1 ? +ATOM 3528 C CD2 . PHE B 1 90 ? 11.340 19.981 42.196 1.000 26.326 0 90 PHE BBB CD2 1 ? +ATOM 3529 C CE1 . PHE B 1 90 ? 13.173 18.998 43.991 1.000 28.259 0 90 PHE BBB CE1 1 ? +ATOM 3530 C CE2 . PHE B 1 90 ? 12.689 20.232 42.021 1.000 27.026 0 90 PHE BBB CE2 1 ? +ATOM 3531 C CZ . PHE B 1 90 ? 13.604 19.751 42.926 1.000 27.951 0 90 PHE BBB CZ 1 ? +ATOM 3532 N N . THR B 1 91 ? 8.846 18.407 46.483 1.000 29.190 0 91 THR BBB N 1 ? +ATOM 3533 C CA . THR B 1 91 ? 9.384 17.803 47.684 1.000 31.396 0 91 THR BBB CA 1 ? +ATOM 3534 C C . THR B 1 91 ? 9.662 16.333 47.376 1.000 33.768 0 91 THR BBB C 1 ? +ATOM 3535 O O . THR B 1 91 ? 8.861 15.676 46.710 1.000 33.747 0 91 THR BBB O 1 ? +ATOM 3536 C CB . THR B 1 91 ? 8.417 17.928 48.871 1.000 31.089 0 91 THR BBB CB 1 ? +ATOM 3537 O OG1 . THR B 1 91 ? 8.994 17.275 50.002 1.000 31.498 0 91 THR BBB OG1 1 ? +ATOM 3538 C CG2 . THR B 1 91 ? 7.057 17.312 48.621 1.000 30.642 0 91 THR BBB CG2 1 ? +ATOM 3539 N N . PRO B 1 92 ? 10.788 15.759 47.860 1.000 35.328 0 92 PRO BBB N 1 ? +ATOM 3540 C CA . PRO B 1 92 ? 11.037 14.322 47.708 1.000 36.285 0 92 PRO BBB CA 1 ? +ATOM 3541 C C . PRO B 1 92 ? 10.184 13.441 48.622 1.000 37.023 0 92 PRO BBB C 1 ? +ATOM 3542 O O . PRO B 1 92 ? 10.191 12.223 48.480 1.000 38.801 0 92 PRO BBB O 1 ? +ATOM 3543 C CB . PRO B 1 92 ? 12.513 14.191 48.106 1.000 37.561 0 92 PRO BBB CB 1 ? +ATOM 3544 C CG . PRO B 1 92 ? 12.744 15.331 49.087 1.000 36.936 0 92 PRO BBB CG 1 ? +ATOM 3545 C CD . PRO B 1 92 ? 11.861 16.454 48.590 1.000 35.117 0 92 PRO BBB CD 1 ? +ATOM 3546 N N . ALA B 1 93 ? 9.467 14.067 49.567 1.000 37.266 0 93 ALA BBB N 1 ? +ATOM 3547 C CA . ALA B 1 93 ? 8.615 13.363 50.511 1.000 37.061 0 93 ALA BBB CA 1 ? +ATOM 3548 C C . ALA B 1 93 ? 7.367 12.853 49.805 1.000 38.735 0 93 ALA BBB C 1 ? +ATOM 3549 O O . ALA B 1 93 ? 6.771 13.567 48.998 1.000 37.309 0 93 ALA BBB O 1 ? +ATOM 3550 C CB . ALA B 1 93 ? 8.246 14.277 51.653 1.000 36.642 0 93 ALA BBB CB 1 ? +ATOM 3551 N N . ARG B 1 94 ? 6.972 11.619 50.148 1.000 42.989 0 94 ARG BBB N 1 ? +ATOM 3552 C CA . ARG B 1 94 ? 5.795 10.976 49.577 1.000 45.317 0 94 ARG BBB CA 1 ? +ATOM 3553 C C . ARG B 1 94 ? 4.590 11.170 50.494 1.000 42.365 0 94 ARG BBB C 1 ? +ATOM 3554 O O . ARG B 1 94 ? 3.502 10.690 50.199 1.000 40.096 0 94 ARG BBB O 1 ? +ATOM 3555 C CB . ARG B 1 94 ? 6.076 9.487 49.376 1.000 50.236 0 94 ARG BBB CB 1 ? +ATOM 3556 C CG . ARG B 1 94 ? 7.010 9.185 48.214 1.000 54.704 0 94 ARG BBB CG 1 ? +ATOM 3557 C CD . ARG B 1 94 ? 8.208 8.336 48.598 1.000 60.244 0 94 ARG BBB CD 1 ? +ATOM 3558 N NE . ARG B 1 94 ? 7.992 7.435 49.726 1.000 64.979 0 94 ARG BBB NE 1 ? +ATOM 3559 C CZ . ARG B 1 94 ? 7.846 6.115 49.640 1.000 71.333 0 94 ARG BBB CZ 1 ? +ATOM 3560 N NH1 . ARG B 1 94 ? 7.683 5.522 48.468 1.000 71.115 0 94 ARG BBB NH1 1 ? +ATOM 3561 N NH2 . ARG B 1 94 ? 7.831 5.387 50.743 1.000 74.947 0 94 ARG BBB NH2 1 ? +ATOM 3562 N N . SER B 1 95 ? 4.803 11.878 51.605 1.000 42.628 0 95 SER BBB N 1 ? +ATOM 3563 C CA . SER B 1 95 ? 3.776 12.061 52.610 1.000 43.025 0 95 SER BBB CA 1 ? +ATOM 3564 C C . SER B 1 95 ? 4.031 13.332 53.403 1.000 41.053 0 95 SER BBB C 1 ? +ATOM 3565 O O . SER B 1 95 ? 5.164 13.804 53.478 1.000 40.859 0 95 SER BBB O 1 ? +ATOM 3566 C CB . SER B 1 95 ? 3.720 10.878 53.523 1.000 43.624 0 95 SER BBB CB 1 ? +ATOM 3567 O OG . SER B 1 95 ? 3.058 9.812 52.870 1.000 48.329 0 95 SER BBB OG 1 ? +ATOM 3568 N N . LEU B 1 96 ? 2.961 13.837 54.018 1.000 38.925 0 96 LEU BBB N 1 ? +ATOM 3569 C CA . LEU B 1 96 ? 3.069 14.916 54.978 1.000 40.839 0 96 LEU BBB CA 1 ? +ATOM 3570 C C . LEU B 1 96 ? 3.847 14.451 56.207 1.000 42.687 0 96 LEU BBB C 1 ? +ATOM 3571 O O . LEU B 1 96 ? 4.572 15.237 56.804 1.000 43.633 0 96 LEU BBB O 1 ? +ATOM 3572 C CB . LEU B 1 96 ? 1.662 15.387 55.352 1.000 40.131 0 96 LEU BBB CB 1 ? +ATOM 3573 C CG . LEU B 1 96 ? 1.591 16.534 56.356 1.000 38.640 0 96 LEU BBB CG 1 ? +ATOM 3574 C CD1 . LEU B 1 96 ? 2.397 17.728 55.873 1.000 37.143 0 96 LEU BBB CD1 1 ? +ATOM 3575 C CD2 . LEU B 1 96 ? 0.141 16.927 56.596 1.000 38.047 0 96 LEU BBB CD2 1 ? +ATOM 3576 N N . GLU B 1 97 ? 3.693 13.171 56.563 1.000 47.587 0 97 GLU BBB N 1 ? +ATOM 3577 C CA . GLU B 1 97 ? 4.424 12.560 57.664 1.000 52.249 0 97 GLU BBB CA 1 ? +ATOM 3578 C C . GLU B 1 97 ? 5.928 12.755 57.467 1.000 50.862 0 97 GLU BBB C 1 ? +ATOM 3579 O O . GLU B 1 97 ? 6.634 13.048 58.427 1.000 48.347 0 97 GLU BBB O 1 ? +ATOM 3580 C CB . GLU B 1 97 ? 4.068 11.071 57.764 1.000 58.182 0 97 GLU BBB CB 1 ? +ATOM 3581 C CG . GLU B 1 97 ? 4.361 10.433 59.117 1.000 63.278 0 97 GLU BBB CG 1 ? +ATOM 3582 C CD . GLU B 1 97 ? 5.805 10.030 59.373 1.000 71.262 0 97 GLU BBB CD 1 ? +ATOM 3583 O OE1 . GLU B 1 97 ? 6.383 10.505 60.379 1.000 77.485 0 97 GLU BBB OE1 1 ? +ATOM 3584 O OE2 . GLU B 1 97 ? 6.348 9.228 58.578 1.000 73.892 0 97 GLU BBB OE2 1 ? +ATOM 3585 N N . GLU B 1 98 ? 6.394 12.631 56.214 1.000 51.503 0 98 GLU BBB N 1 ? +ATOM 3586 C CA . GLU B 1 98 ? 7.818 12.577 55.903 1.000 52.724 0 98 GLU BBB CA 1 ? +ATOM 3587 C C . GLU B 1 98 ? 8.300 13.874 55.257 1.000 47.875 0 98 GLU BBB C 1 ? +ATOM 3588 O O . GLU B 1 98 ? 9.324 13.863 54.584 1.000 49.567 0 98 GLU BBB O 1 ? +ATOM 3589 C CB . GLU B 1 98 ? 8.099 11.400 54.962 1.000 57.408 0 98 GLU BBB CB 1 ? +ATOM 3590 C CG . GLU B 1 98 ? 7.270 10.171 55.290 1.000 63.132 0 98 GLU BBB CG 1 ? +ATOM 3591 C CD . GLU B 1 98 ? 7.688 8.876 54.619 1.000 69.889 0 98 GLU BBB CD 1 ? +ATOM 3592 O OE1 . GLU B 1 98 ? 7.089 8.527 53.576 1.000 75.207 0 98 GLU BBB OE1 1 ? +ATOM 3593 O OE2 . GLU B 1 98 ? 8.571 8.191 55.172 1.000 77.425 0 98 GLU BBB OE2 1 ? +ATOM 3594 N N . PHE B 1 99 ? 7.602 14.992 55.503 1.000 43.564 0 99 PHE BBB N 1 ? +ATOM 3595 C CA . PHE B 1 99 ? 7.804 16.216 54.740 1.000 40.201 0 99 PHE BBB CA 1 ? +ATOM 3596 C C . PHE B 1 99 ? 8.717 17.194 55.477 1.000 40.418 0 99 PHE BBB C 1 ? +ATOM 3597 O O . PHE B 1 99 ? 8.340 17.712 56.520 1.000 39.494 0 99 PHE BBB O 1 ? +ATOM 3598 C CB . PHE B 1 99 ? 6.455 16.884 54.453 1.000 36.130 0 99 PHE BBB CB 1 ? +ATOM 3599 C CG . PHE B 1 99 ? 6.560 18.234 53.795 1.000 32.634 0 99 PHE BBB CG 1 ? +ATOM 3600 C CD1 . PHE B 1 99 ? 7.326 18.406 52.651 1.000 31.084 0 99 PHE BBB CD1 1 ? +ATOM 3601 C CD2 . PHE B 1 99 ? 5.891 19.331 54.314 1.000 31.133 0 99 PHE BBB CD2 1 ? +ATOM 3602 C CE1 . PHE B 1 99 ? 7.430 19.649 52.048 1.000 29.522 0 99 PHE BBB CE1 1 ? +ATOM 3603 C CE2 . PHE B 1 99 ? 5.992 20.571 53.703 1.000 29.862 0 99 PHE BBB CE2 1 ? +ATOM 3604 C CZ . PHE B 1 99 ? 6.753 20.724 52.569 1.000 29.273 0 99 PHE BBB CZ 1 ? +ATOM 3605 N N . ASN B 1 100 ? 9.883 17.491 54.884 1.000 43.197 0 100 ASN BBB N 1 ? +ATOM 3606 C CA . ASN B 1 100 ? 10.850 18.409 55.472 1.000 45.333 0 100 ASN BBB CA 1 ? +ATOM 3607 C C . ASN B 1 100 ? 11.447 19.370 54.441 1.000 44.076 0 100 ASN BBB C 1 ? +ATOM 3608 O O . ASN B 1 100 ? 11.718 20.523 54.770 1.000 42.119 0 100 ASN BBB O 1 ? +ATOM 3609 C CB . ASN B 1 100 ? 11.977 17.652 56.178 1.000 48.840 0 100 ASN BBB CB 1 ? +ATOM 3610 C CG . ASN B 1 100 ? 11.480 16.783 57.316 1.000 52.289 0 100 ASN BBB CG 1 ? +ATOM 3611 O OD1 . ASN B 1 100 ? 11.769 15.589 57.358 1.000 54.630 0 100 ASN BBB OD1 1 ? +ATOM 3612 N ND2 . ASN B 1 100 ? 10.737 17.370 58.242 1.000 53.270 0 100 ASN BBB ND2 1 ? +ATOM 3613 N N . ASP B 1 101 ? 11.680 18.896 53.211 1.000 44.090 0 101 ASP BBB N 1 ? +ATOM 3614 C CA . ASP B 1 101 ? 12.409 19.662 52.213 1.000 44.249 0 101 ASP BBB CA 1 ? +ATOM 3615 C C . ASP B 1 101 ? 11.453 20.255 51.176 1.000 40.484 0 101 ASP BBB C 1 ? +ATOM 3616 O O . ASP B 1 101 ? 10.495 19.595 50.777 1.000 39.061 0 101 ASP BBB O 1 ? +ATOM 3617 C CB . ASP B 1 101 ? 13.445 18.781 51.509 1.000 47.695 0 101 ASP BBB CB 1 ? +ATOM 3618 C CG . ASP B 1 101 ? 14.570 18.266 52.394 1.000 51.195 0 101 ASP BBB CG 1 ? +ATOM 3619 O OD1 . ASP B 1 101 ? 14.624 18.658 53.582 1.000 52.262 0 101 ASP BBB OD1 1 ? +ATOM 3620 O OD2 . ASP B 1 101 ? 15.387 17.468 51.881 1.000 53.275 0 101 ASP BBB OD2 1 ? +ATOM 3621 N N . VAL B 1 102 ? 11.759 21.487 50.730 1.000 37.856 0 102 VAL BBB N 1 ? +ATOM 3622 C CA . VAL B 1 102 ? 11.048 22.177 49.660 1.000 35.650 0 102 VAL BBB CA 1 ? +ATOM 3623 C C . VAL B 1 102 ? 12.061 22.745 48.668 1.000 33.884 0 102 VAL BBB C 1 ? +ATOM 3624 O O . VAL B 1 102 ? 12.999 23.431 49.057 1.000 34.435 0 102 VAL BBB O 1 ? +ATOM 3625 C CB . VAL B 1 102 ? 10.160 23.315 50.197 1.000 36.230 0 102 VAL BBB CB 1 ? +ATOM 3626 C CG1 . VAL B 1 102 ? 9.571 24.148 49.068 1.000 35.984 0 102 VAL BBB CG1 1 ? +ATOM 3627 C CG2 . VAL B 1 102 ? 9.056 22.804 51.111 1.000 36.641 0 102 VAL BBB CG2 1 ? +ATOM 3628 N N . TYR B 1 103 ? 11.839 22.498 47.377 1.000 32.004 0 103 TYR BBB N 1 ? +ATOM 3629 C CA . TYR B 1 103 ? 12.749 22.960 46.345 1.000 31.627 0 103 TYR BBB CA 1 ? +ATOM 3630 C C . TYR B 1 103 ? 12.002 23.864 45.365 1.000 30.911 0 103 TYR BBB C 1 ? +ATOM 3631 O O . TYR B 1 103 ? 10.898 23.533 44.931 1.000 30.377 0 103 TYR BBB O 1 ? +ATOM 3632 C CB . TYR B 1 103 ? 13.341 21.780 45.569 1.000 32.222 0 103 TYR BBB CB 1 ? +ATOM 3633 C CG . TYR B 1 103 ? 14.262 20.842 46.314 1.000 32.937 0 103 TYR BBB CG 1 ? +ATOM 3634 C CD1 . TYR B 1 103 ? 13.785 19.964 47.282 1.000 32.939 0 103 TYR BBB CD1 1 ? +ATOM 3635 C CD2 . TYR B 1 103 ? 15.606 20.764 45.983 1.000 33.374 0 103 TYR BBB CD2 1 ? +ATOM 3636 C CE1 . TYR B 1 103 ? 14.628 19.070 47.929 1.000 33.460 0 103 TYR BBB CE1 1 ? +ATOM 3637 C CE2 . TYR B 1 103 ? 16.461 19.878 46.620 1.000 34.519 0 103 TYR BBB CE2 1 ? +ATOM 3638 C CZ . TYR B 1 103 ? 15.972 19.026 47.597 1.000 34.156 0 103 TYR BBB CZ 1 ? +ATOM 3639 O OH . TYR B 1 103 ? 16.828 18.157 48.228 1.000 33.461 0 103 TYR BBB OH 1 ? +ATOM 3640 N N . LEU B 1 104 ? 12.625 24.989 44.997 1.000 30.887 0 104 LEU BBB N 1 ? +ATOM 3641 C CA . LEU B 1 104 ? 12.053 25.911 44.024 1.000 31.192 0 104 LEU BBB CA 1 ? +ATOM 3642 C C . LEU B 1 104 ? 12.868 25.842 42.740 1.000 32.151 0 104 LEU BBB C 1 ? +ATOM 3643 O O . LEU B 1 104 ? 14.093 25.872 42.792 1.000 34.714 0 104 LEU BBB O 1 ? +ATOM 3644 C CB . LEU B 1 104 ? 12.086 27.330 44.598 1.000 30.783 0 104 LEU BBB CB 1 ? +ATOM 3645 C CG . LEU B 1 104 ? 11.392 27.535 45.943 1.000 31.385 0 104 LEU BBB CG 1 ? +ATOM 3646 C CD1 . LEU B 1 104 ? 11.367 29.007 46.309 1.000 32.311 0 104 LEU BBB CD1 1 ? +ATOM 3647 C CD2 . LEU B 1 104 ? 9.972 26.996 45.936 1.000 32.038 0 104 LEU BBB CD2 1 ? +ATOM 3648 N N . VAL B 1 105 ? 12.192 25.758 41.591 1.000 31.824 0 105 VAL BBB N 1 ? +ATOM 3649 C CA . VAL B 1 105 ? 12.883 25.828 40.312 1.000 32.653 0 105 VAL BBB CA 1 ? +ATOM 3650 C C . VAL B 1 105 ? 12.414 27.083 39.585 1.000 33.389 0 105 VAL BBB C 1 ? +ATOM 3651 O O . VAL B 1 105 ? 11.213 27.319 39.493 1.000 32.489 0 105 VAL BBB O 1 ? +ATOM 3652 C CB . VAL B 1 105 ? 12.640 24.584 39.439 1.000 32.368 0 105 VAL BBB CB 1 ? +ATOM 3653 C CG1 . VAL B 1 105 ? 13.534 24.581 38.209 1.000 31.789 0 105 VAL BBB CG1 1 ? +ATOM 3654 C CG2 . VAL B 1 105 ? 12.809 23.295 40.229 1.000 33.355 0 105 VAL BBB CG2 1 ? +ATOM 3655 N N . THR B 1 106 ? 13.376 27.862 39.071 1.000 34.817 0 106 THR BBB N 1 ? +ATOM 3656 C CA . THR B 1 106 ? 13.088 28.995 38.209 1.000 37.351 0 106 THR BBB CA 1 ? +ATOM 3657 C C . THR B 1 106 ? 14.064 28.992 37.039 1.000 40.146 0 106 THR BBB C 1 ? +ATOM 3658 O O . THR B 1 106 ? 14.967 28.161 37.002 1.000 42.100 0 106 THR BBB O 1 ? +ATOM 3659 C CB . THR B 1 106 ? 13.161 30.312 38.989 1.000 37.827 0 106 THR BBB CB 1 ? +ATOM 3660 O OG1 . THR B 1 106 ? 14.528 30.553 39.315 1.000 38.154 0 106 THR BBB OG1 1 ? +ATOM 3661 C CG2 . THR B 1 106 ? 12.319 30.301 40.248 1.000 37.589 0 106 THR BBB CG2 1 ? +ATOM 3662 N N . HIS B 1 107 ? 13.864 29.910 36.082 1.000 44.012 0 107 HIS BBB N 1 ? +ATOM 3663 C CA . HIS B 1 107 ? 14.828 30.124 35.009 1.000 48.920 0 107 HIS BBB CA 1 ? +ATOM 3664 C C . HIS B 1 107 ? 16.122 30.662 35.614 1.000 50.378 0 107 HIS BBB C 1 ? +ATOM 3665 O O . HIS B 1 107 ? 16.081 31.525 36.484 1.000 50.011 0 107 HIS BBB O 1 ? +ATOM 3666 C CB . HIS B 1 107 ? 14.305 31.083 33.927 1.000 49.660 0 107 HIS BBB CB 1 ? +ATOM 3667 C CG . HIS B 1 107 ? 13.289 30.485 33.010 1.000 52.464 0 107 HIS BBB CG 1 ? +ATOM 3668 N ND1 . HIS B 1 107 ? 13.605 29.531 32.064 1.000 55.974 0 107 HIS BBB ND1 1 ? +ATOM 3669 C CD2 . HIS B 1 107 ? 11.968 30.701 32.891 1.000 52.406 0 107 HIS BBB CD2 1 ? +ATOM 3670 C CE1 . HIS B 1 107 ? 12.504 29.180 31.406 1.000 54.607 0 107 HIS BBB CE1 1 ? +ATOM 3671 N NE2 . HIS B 1 107 ? 11.498 29.875 31.895 1.000 53.592 0 107 HIS BBB NE2 1 ? +ATOM 3672 N N . LEU B 1 108 ? 17.259 30.122 35.160 1.000 54.320 0 108 LEU BBB N 1 ? +ATOM 3673 C CA . LEU B 1 108 ? 18.563 30.631 35.540 1.000 58.180 0 108 LEU BBB CA 1 ? +ATOM 3674 C C . LEU B 1 108 ? 18.751 31.980 34.854 1.000 64.248 0 108 LEU BBB C 1 ? +ATOM 3675 O O . LEU B 1 108 ? 19.157 32.037 33.697 1.000 69.178 0 108 LEU BBB O 1 ? +ATOM 3676 C CB . LEU B 1 108 ? 19.632 29.615 35.118 1.000 57.871 0 108 LEU BBB CB 1 ? +ATOM 3677 C CG . LEU B 1 108 ? 21.070 29.952 35.510 1.000 58.428 0 108 LEU BBB CG 1 ? +ATOM 3678 C CD1 . LEU B 1 108 ? 21.270 29.869 37.019 1.000 58.158 0 108 LEU BBB CD1 1 ? +ATOM 3679 C CD2 . LEU B 1 108 ? 22.046 29.033 34.799 1.000 60.047 0 108 LEU BBB CD2 1 ? +ATOM 3680 N N . MET B 1 109 ? 18.407 33.059 35.563 1.000 71.105 0 109 MET BBB N 1 ? +ATOM 3681 C CA . MET B 1 109 ? 18.325 34.368 34.936 1.000 78.966 0 109 MET BBB CA 1 ? +ATOM 3682 C C . MET B 1 109 ? 19.719 34.986 34.824 1.000 83.930 0 109 MET BBB C 1 ? +ATOM 3683 O O . MET B 1 109 ? 20.624 34.653 35.590 1.000 84.560 0 109 MET BBB O 1 ? +ATOM 3684 C CB . MET B 1 109 ? 17.384 35.311 35.696 1.000 80.220 0 109 MET BBB CB 1 ? +ATOM 3685 C CG . MET B 1 109 ? 16.147 35.713 34.887 1.000 84.966 0 109 MET BBB CG 1 ? +ATOM 3686 S SD . MET B 1 109 ? 16.537 36.309 33.197 1.000 91.553 0 109 MET BBB SD 1 ? +ATOM 3687 C CE . MET B 1 109 ? 15.373 37.659 33.010 1.000 86.853 0 109 MET BBB CE 1 ? +ATOM 3688 N N . GLY B 1 110 ? 19.863 35.890 33.845 1.000 86.607 0 110 GLY BBB N 1 ? +ATOM 3689 C CA . GLY B 1 110 ? 21.137 36.514 33.524 1.000 89.632 0 110 GLY BBB CA 1 ? +ATOM 3690 C C . GLY B 1 110 ? 21.546 37.564 34.555 1.000 88.930 0 110 GLY BBB C 1 ? +ATOM 3691 O O . GLY B 1 110 ? 21.003 37.616 35.658 1.000 93.065 0 110 GLY BBB O 1 ? +ATOM 3692 N N . ALA B 1 111 ? 22.515 38.401 34.173 1.000 84.465 0 111 ALA BBB N 1 ? +ATOM 3693 C CA . ALA B 1 111 ? 23.094 39.376 35.080 1.000 81.234 0 111 ALA BBB CA 1 ? +ATOM 3694 C C . ALA B 1 111 ? 22.048 40.418 35.461 1.000 76.899 0 111 ALA BBB C 1 ? +ATOM 3695 O O . ALA B 1 111 ? 21.072 40.620 34.741 1.000 72.517 0 111 ALA BBB O 1 ? +ATOM 3696 C CB . ALA B 1 111 ? 24.300 40.016 34.443 1.000 82.991 0 111 ALA BBB CB 1 ? +ATOM 3697 N N . ASP B 1 112 ? 22.277 41.073 36.603 1.000 77.264 0 112 ASP BBB N 1 ? +ATOM 3698 C CA . ASP B 1 112 ? 21.378 42.100 37.103 1.000 76.144 0 112 ASP BBB CA 1 ? +ATOM 3699 C C . ASP B 1 112 ? 21.623 43.396 36.331 1.000 72.582 0 112 ASP BBB C 1 ? +ATOM 3700 O O . ASP B 1 112 ? 22.340 43.406 35.332 1.000 71.204 0 112 ASP BBB O 1 ? +ATOM 3701 C CB . ASP B 1 112 ? 21.526 42.271 38.619 1.000 79.190 0 112 ASP BBB CB 1 ? +ATOM 3702 C CG . ASP B 1 112 ? 22.823 42.935 39.050 1.000 83.617 0 112 ASP BBB CG 1 ? +ATOM 3703 O OD1 . ASP B 1 112 ? 23.874 42.273 38.962 1.000 91.226 0 112 ASP BBB OD1 1 ? +ATOM 3704 O OD2 . ASP B 1 112 ? 22.770 44.112 39.464 1.000 87.939 0 112 ASP BBB OD2 1 ? +ATOM 3705 N N . LEU B 1 113 ? 21.020 44.490 36.805 1.000 70.423 0 113 LEU BBB N 1 ? +ATOM 3706 C CA . LEU B 1 113 ? 21.007 45.740 36.068 1.000 71.795 0 113 LEU BBB CA 1 ? +ATOM 3707 C C . LEU B 1 113 ? 22.295 46.532 36.304 1.000 75.544 0 113 LEU BBB C 1 ? +ATOM 3708 O O . LEU B 1 113 ? 22.707 47.296 35.432 1.000 78.037 0 113 LEU BBB O 1 ? +ATOM 3709 C CB . LEU B 1 113 ? 19.773 46.542 36.490 1.000 69.804 0 113 LEU BBB CB 1 ? +ATOM 3710 C CG . LEU B 1 113 ? 19.456 47.752 35.616 1.000 69.867 0 113 LEU BBB CG 1 ? +ATOM 3711 C CD1 . LEU B 1 113 ? 19.007 47.317 34.231 1.000 70.220 0 113 LEU BBB CD1 1 ? +ATOM 3712 C CD2 . LEU B 1 113 ? 18.392 48.623 36.262 1.000 72.487 0 113 LEU BBB CD2 1 ? +ATOM 3713 N N . ASN B 1 114 ? 22.921 46.364 37.478 1.000 77.136 0 114 ASN BBB N 1 ? +ATOM 3714 C CA . ASN B 1 114 ? 24.191 47.018 37.768 1.000 82.269 0 114 ASN BBB CA 1 ? +ATOM 3715 C C . ASN B 1 114 ? 25.259 46.561 36.774 1.000 85.359 0 114 ASN BBB C 1 ? +ATOM 3716 O O . ASN B 1 114 ? 26.014 47.380 36.254 1.000 84.573 0 114 ASN BBB O 1 ? +ATOM 3717 C CB . ASN B 1 114 ? 24.682 46.753 39.196 1.000 83.311 0 114 ASN BBB CB 1 ? +ATOM 3718 C CG . ASN B 1 114 ? 23.903 47.502 40.257 1.000 82.440 0 114 ASN BBB CG 1 ? +ATOM 3719 O OD1 . ASN B 1 114 ? 23.792 48.728 40.210 1.000 79.602 0 114 ASN BBB OD1 1 ? +ATOM 3720 N ND2 . ASN B 1 114 ? 23.371 46.774 41.228 1.000 79.988 0 114 ASN BBB ND2 1 ? +ATOM 3721 N N . ASN B 1 115 ? 25.311 45.248 36.518 1.000 88.333 0 115 ASN BBB N 1 ? +ATOM 3722 C CA . ASN B 1 115 ? 26.324 44.652 35.662 1.000 93.028 0 115 ASN BBB CA 1 ? +ATOM 3723 C C . ASN B 1 115 ? 26.174 45.139 34.221 1.000 97.702 0 115 ASN BBB C 1 ? +ATOM 3724 O O . ASN B 1 115 ? 27.114 45.022 33.438 1.000 106.027 0 115 ASN BBB O 1 ? +ATOM 3725 C CB . ASN B 1 115 ? 26.275 43.123 35.721 1.000 96.724 0 115 ASN BBB CB 1 ? +ATOM 3726 C CG . ASN B 1 115 ? 26.626 42.567 37.087 1.000 98.756 0 115 ASN BBB CG 1 ? +ATOM 3727 O OD1 . ASN B 1 115 ? 27.034 43.305 37.982 1.000 97.722 0 115 ASN BBB OD1 1 ? +ATOM 3728 N ND2 . ASN B 1 115 ? 26.477 41.264 37.255 1.000 98.995 0 115 ASN BBB ND2 1 ? +ATOM 3729 N N . ILE B 1 116 ? 24.993 45.664 33.869 1.000 99.413 0 116 ILE BBB N 1 ? +ATOM 3730 C CA . ILE B 1 116 ? 24.773 46.273 32.565 1.000 102.946 0 116 ILE BBB CA 1 ? +ATOM 3731 C C . ILE B 1 116 ? 25.237 47.731 32.602 1.000 100.242 0 116 ILE BBB C 1 ? +ATOM 3732 O O . ILE B 1 116 ? 25.794 48.227 31.624 1.000 99.388 0 116 ILE BBB O 1 ? +ATOM 3733 C CB . ILE B 1 116 ? 23.294 46.148 32.133 1.000 104.569 0 116 ILE BBB CB 1 ? +ATOM 3734 C CG1 . ILE B 1 116 ? 22.789 44.700 32.188 1.000 105.176 0 116 ILE BBB CG1 1 ? +ATOM 3735 C CG2 . ILE B 1 116 ? 23.070 46.765 30.758 1.000 102.894 0 116 ILE BBB CG2 1 ? +ATOM 3736 C CD1 . ILE B 1 116 ? 23.571 43.719 31.334 1.000 104.332 0 116 ILE BBB CD1 1 ? +ATOM 3737 N N . VAL B 1 117 ? 24.999 48.409 33.732 1.000 98.794 0 117 VAL BBB N 1 ? +ATOM 3738 C CA . VAL B 1 117 ? 25.261 49.834 33.858 1.000 99.979 0 117 VAL BBB CA 1 ? +ATOM 3739 C C . VAL B 1 117 ? 26.427 50.051 34.818 1.000 102.765 0 117 VAL BBB C 1 ? +ATOM 3740 O O . VAL B 1 117 ? 26.238 50.158 36.028 1.000 104.908 0 117 VAL BBB O 1 ? +ATOM 3741 C CB . VAL B 1 117 ? 24.005 50.588 34.331 1.000 98.692 0 117 VAL BBB CB 1 ? +ATOM 3742 C CG1 . VAL B 1 117 ? 24.251 52.086 34.464 1.000 98.971 0 117 VAL BBB CG1 1 ? +ATOM 3743 C CG2 . VAL B 1 117 ? 22.826 50.313 33.412 1.000 98.688 0 117 VAL BBB CG2 1 ? +ATOM 3744 N N . LYS B 1 118 ? 27.631 50.141 34.254 1.000 105.253 0 118 LYS BBB N 1 ? +ATOM 3745 C CA . LYS B 1 118 ? 28.816 50.448 35.036 1.000 109.891 0 118 LYS BBB CA 1 ? +ATOM 3746 C C . LYS B 1 118 ? 28.850 51.959 35.252 1.000 115.179 0 118 LYS BBB C 1 ? +ATOM 3747 O O . LYS B 1 118 ? 28.525 52.431 36.339 1.000 117.508 0 118 LYS BBB O 1 ? +ATOM 3748 C CB . LYS B 1 118 ? 30.074 49.850 34.394 1.000 111.967 0 118 LYS BBB CB 1 ? +ATOM 3749 C CG . LYS B 1 118 ? 30.006 49.544 32.901 1.000 111.007 0 118 LYS BBB CG 1 ? +ATOM 3750 C CD . LYS B 1 118 ? 30.752 48.280 32.527 1.000 111.369 0 118 LYS BBB CD 1 ? +ATOM 3751 C CE . LYS B 1 118 ? 30.071 47.003 32.976 1.000 108.942 0 118 LYS BBB CE 1 ? +ATOM 3752 N NZ . LYS B 1 118 ? 28.921 46.656 32.108 1.000 109.112 0 118 LYS BBB NZ 1 ? +ATOM 3753 N N . CYS B 1 119 ? 29.219 52.713 34.212 1.000 120.124 0 119 CYS BBB N 1 ? +ATOM 3754 C CA . CYS B 1 119 ? 28.970 54.146 34.198 1.000 122.651 0 119 CYS BBB CA 1 ? +ATOM 3755 C C . CYS B 1 119 ? 28.272 54.533 32.897 1.000 118.267 0 119 CYS BBB C 1 ? +ATOM 3756 O O . CYS B 1 119 ? 28.265 55.705 32.526 1.000 128.021 0 119 CYS BBB O 1 ? +ATOM 3757 C CB . CYS B 1 119 ? 30.257 54.949 34.353 1.000 130.758 0 119 CYS BBB CB 1 ? +ATOM 3758 S SG . CYS B 1 119 ? 30.959 55.518 32.781 1.000 145.026 0 119 CYS BBB SG 1 ? +ATOM 3759 N N . GLN B 1 120 ? 27.676 53.548 32.215 1.000 107.954 0 120 GLN BBB N 1 ? +ATOM 3760 C CA . GLN B 1 120 ? 27.052 53.794 30.927 1.000 98.427 0 120 GLN BBB CA 1 ? +ATOM 3761 C C . GLN B 1 120 ? 25.857 54.720 31.130 1.000 87.972 0 120 GLN BBB C 1 ? +ATOM 3762 O O . GLN B 1 120 ? 25.006 54.454 31.974 1.000 83.214 0 120 GLN BBB O 1 ? +ATOM 3763 C CB . GLN B 1 120 ? 26.628 52.483 30.264 1.000 94.919 0 120 GLN BBB CB 1 ? +ATOM 3764 C CG . GLN B 1 120 ? 27.792 51.565 29.926 1.000 94.746 0 120 GLN BBB CG 1 ? +ATOM 3765 C CD . GLN B 1 120 ? 27.445 50.586 28.831 1.000 97.062 0 120 GLN BBB CD 1 ? +ATOM 3766 O OE1 . GLN B 1 120 ? 27.346 49.382 29.054 1.000 99.156 0 120 GLN BBB OE1 1 ? +ATOM 3767 N NE2 . GLN B 1 120 ? 27.249 51.099 27.627 1.000 99.032 0 120 GLN BBB NE2 1 ? +ATOM 3768 N N . LYS B 1 121 ? 25.821 55.813 30.357 1.000 81.519 0 121 LYS BBB N 1 ? +ATOM 3769 C CA . LYS B 1 121 ? 24.680 56.713 30.355 1.000 78.173 0 121 LYS BBB CA 1 ? +ATOM 3770 C C . LYS B 1 121 ? 23.478 56.048 29.684 1.000 72.146 0 121 LYS BBB C 1 ? +ATOM 3771 O O . LYS B 1 121 ? 22.363 56.543 29.809 1.000 76.402 0 121 LYS BBB O 1 ? +ATOM 3772 C CB . LYS B 1 121 ? 25.004 58.026 29.638 1.000 77.449 0 121 LYS BBB CB 1 ? +ATOM 3773 C CG . LYS B 1 121 ? 26.090 58.872 30.288 1.000 80.723 0 121 LYS BBB CG 1 ? +ATOM 3774 C CD . LYS B 1 121 ? 25.950 60.350 29.995 1.000 82.152 0 121 LYS BBB CD 1 ? +ATOM 3775 C CE . LYS B 1 121 ? 25.830 60.666 28.519 1.000 83.045 0 121 LYS BBB CE 1 ? +ATOM 3776 N NZ . LYS B 1 121 ? 25.500 62.094 28.302 1.000 84.591 0 121 LYS BBB NZ 1 ? +ATOM 3777 N N . LEU B 1 122 ? 23.701 54.942 28.963 1.000 64.008 0 122 LEU BBB N 1 ? +ATOM 3778 C CA . LEU B 1 122 ? 22.623 54.208 28.319 1.000 58.603 0 122 LEU BBB CA 1 ? +ATOM 3779 C C . LEU B 1 122 ? 21.834 55.136 27.400 1.000 53.367 0 122 LEU BBB C 1 ? +ATOM 3780 O O . LEU B 1 122 ? 21.437 56.221 27.797 1.000 53.071 0 122 LEU BBB O 1 ? +ATOM 3781 C CB . LEU B 1 122 ? 21.719 53.570 29.379 1.000 56.553 0 122 LEU BBB CB 1 ? +ATOM 3782 C CG . LEU B 1 122 ? 21.898 52.065 29.574 1.000 57.956 0 122 LEU BBB CG 1 ? +ATOM 3783 C CD1 . LEU B 1 122 ? 23.299 51.739 30.059 1.000 60.809 0 122 LEU BBB CD1 1 ? +ATOM 3784 C CD2 . LEU B 1 122 ? 20.861 51.509 30.539 1.000 57.159 0 122 LEU BBB CD2 1 ? +ATOM 3785 N N . THR B 1 123 ? 21.598 54.687 26.167 1.000 52.349 0 123 THR BBB N 1 ? +ATOM 3786 C CA . THR B 1 123 ? 20.854 55.478 25.199 1.000 51.197 0 123 THR BBB CA 1 ? +ATOM 3787 C C . THR B 1 123 ? 19.417 55.627 25.694 1.000 48.388 0 123 THR BBB C 1 ? +ATOM 3788 O O . THR B 1 123 ? 18.932 54.817 26.478 1.000 48.751 0 123 THR BBB O 1 ? +ATOM 3789 C CB . THR B 1 123 ? 20.915 54.847 23.799 1.000 52.191 0 123 THR BBB CB 1 ? +ATOM 3790 O OG1 . THR B 1 123 ? 20.125 53.658 23.777 1.000 51.233 0 123 THR BBB OG1 1 ? +ATOM 3791 C CG2 . THR B 1 123 ? 22.322 54.503 23.359 1.000 52.314 0 123 THR BBB CG2 1 ? +ATOM 3792 N N . ASP B 1 124 ? 18.733 56.666 25.222 1.000 47.973 0 124 ASP BBB N 1 ? +ATOM 3793 C CA . ASP B 1 124 ? 17.401 56.976 25.712 1.000 48.179 0 124 ASP BBB CA 1 ? +ATOM 3794 C C . ASP B 1 124 ? 16.423 55.871 25.310 1.000 47.081 0 124 ASP BBB C 1 ? +ATOM 3795 O O . ASP B 1 124 ? 15.521 55.550 26.080 1.000 46.651 0 124 ASP BBB O 1 ? +ATOM 3796 C CB . ASP B 1 124 ? 16.921 58.346 25.228 1.000 48.054 0 124 ASP BBB CB 1 ? +ATOM 3797 C CG . ASP B 1 124 ? 15.520 58.681 25.710 1.000 50.115 0 124 ASP BBB CG 1 ? +ATOM 3798 O OD1 . ASP B 1 124 ? 15.331 58.787 26.944 1.000 50.352 0 124 ASP BBB OD1 1 ? +ATOM 3799 O OD2 . ASP B 1 124 ? 14.623 58.811 24.853 1.000 52.497 0 124 ASP BBB OD2 1 ? +ATOM 3800 N N . ASP B 1 125 ? 16.600 55.308 24.108 1.000 47.264 0 125 ASP BBB N 1 ? +ATOM 3801 C CA . ASP B 1 125 ? 15.756 54.219 23.637 1.000 48.103 0 125 ASP BBB CA 1 ? +ATOM 3802 C C . ASP B 1 125 ? 15.919 53.016 24.561 1.000 42.394 0 125 ASP BBB C 1 ? +ATOM 3803 O O . ASP B 1 125 ? 14.940 52.347 24.869 1.000 42.235 0 125 ASP BBB O 1 ? +ATOM 3804 C CB . ASP B 1 125 ? 16.048 53.846 22.179 1.000 53.466 0 125 ASP BBB CB 1 ? +ATOM 3805 C CG . ASP B 1 125 ? 15.189 54.588 21.164 1.000 61.790 0 125 ASP BBB CG 1 ? +ATOM 3806 O OD1 . ASP B 1 125 ? 15.419 55.801 20.971 1.000 65.729 0 125 ASP BBB OD1 1 ? +ATOM 3807 O OD2 . ASP B 1 125 ? 14.283 53.947 20.577 1.000 68.123 0 125 ASP BBB OD2 1 ? +ATOM 3808 N N . HIS B 1 126 ? 17.157 52.773 25.000 1.000 38.836 0 126 HIS BBB N 1 ? +ATOM 3809 C CA . HIS B 1 126 ? 17.497 51.695 25.915 1.000 37.038 0 126 HIS BBB CA 1 ? +ATOM 3810 C C . HIS B 1 126 ? 16.817 51.901 27.274 1.000 34.130 0 126 HIS BBB C 1 ? +ATOM 3811 O O . HIS B 1 126 ? 16.197 50.988 27.807 1.000 32.091 0 126 HIS BBB O 1 ? +ATOM 3812 C CB . HIS B 1 126 ? 19.028 51.595 25.991 1.000 37.772 0 126 HIS BBB CB 1 ? +ATOM 3813 C CG . HIS B 1 126 ? 19.582 50.339 26.576 1.000 39.070 0 126 HIS BBB CG 1 ? +ATOM 3814 N ND1 . HIS B 1 126 ? 18.829 49.317 27.116 1.000 39.777 0 126 HIS BBB ND1 1 ? +ATOM 3815 C CD2 . HIS B 1 126 ? 20.867 49.956 26.692 1.000 39.942 0 126 HIS BBB CD2 1 ? +ATOM 3816 C CE1 . HIS B 1 126 ? 19.640 48.354 27.545 1.000 39.800 0 126 HIS BBB CE1 1 ? +ATOM 3817 N NE2 . HIS B 1 126 ? 20.881 48.719 27.289 1.000 40.401 0 126 HIS BBB NE2 1 ? +ATOM 3818 N N . VAL B 1 127 ? 16.942 53.096 27.857 1.000 33.616 0 127 VAL BBB N 1 ? +ATOM 3819 C CA . VAL B 1 127 ? 16.360 53.368 29.165 1.000 33.729 0 127 VAL BBB CA 1 ? +ATOM 3820 C C . VAL B 1 127 ? 14.834 53.263 29.083 1.000 32.393 0 127 VAL BBB C 1 ? +ATOM 3821 O O . VAL B 1 127 ? 14.180 52.773 29.998 1.000 30.924 0 127 VAL BBB O 1 ? +ATOM 3822 C CB . VAL B 1 127 ? 16.816 54.746 29.683 1.000 34.508 0 127 VAL BBB CB 1 ? +ATOM 3823 C CG1 . VAL B 1 127 ? 16.019 55.224 30.884 1.000 33.908 0 127 VAL BBB CG1 1 ? +ATOM 3824 C CG2 . VAL B 1 127 ? 18.298 54.730 30.013 1.000 36.220 0 127 VAL BBB CG2 1 ? +ATOM 3825 N N . GLN B 1 128 ? 14.282 53.732 27.966 1.000 32.251 0 128 GLN BBB N 1 ? +ATOM 3826 C CA . GLN B 1 128 ? 12.851 53.773 27.742 1.000 32.057 0 128 GLN BBB CA 1 ? +ATOM 3827 C C . GLN B 1 128 ? 12.285 52.353 27.758 1.000 30.488 0 128 GLN BBB C 1 ? +ATOM 3828 O O . GLN B 1 128 ? 11.253 52.092 28.370 1.000 30.341 0 128 GLN BBB O 1 ? +ATOM 3829 C CB . GLN B 1 128 ? 12.618 54.506 26.423 1.000 34.688 0 128 GLN BBB CB 1 ? +ATOM 3830 C CG . GLN B 1 128 ? 11.164 54.797 26.098 1.000 37.788 0 128 GLN BBB CG 1 ? +ATOM 3831 C CD . GLN B 1 128 ? 11.044 55.390 24.716 1.000 40.933 0 128 GLN BBB CD 1 ? +ATOM 3832 O OE1 . GLN B 1 128 ? 12.019 55.876 24.146 1.000 43.293 0 128 GLN BBB OE1 1 ? +ATOM 3833 N NE2 . GLN B 1 128 ? 9.841 55.358 24.165 1.000 43.289 0 128 GLN BBB NE2 1 ? +ATOM 3834 N N . PHE B 1 129 ? 12.981 51.424 27.108 1.000 28.595 0 129 PHE BBB N 1 ? +ATOM 3835 C CA . PHE B 1 129 ? 12.540 50.044 27.103 1.000 27.998 0 129 PHE BBB CA 1 ? +ATOM 3836 C C . PHE B 1 129 ? 12.666 49.421 28.500 1.000 26.793 0 129 PHE BBB C 1 ? +ATOM 3837 O O . PHE B 1 129 ? 11.751 48.724 28.947 1.000 25.862 0 129 PHE BBB O 1 ? +ATOM 3838 C CB . PHE B 1 129 ? 13.301 49.256 26.036 1.000 28.365 0 129 PHE BBB CB 1 ? +ATOM 3839 C CG . PHE B 1 129 ? 12.823 47.837 25.869 1.000 28.277 0 129 PHE BBB CG 1 ? +ATOM 3840 C CD1 . PHE B 1 129 ? 11.466 47.552 25.772 1.000 28.339 0 129 PHE BBB CD1 1 ? +ATOM 3841 C CD2 . PHE B 1 129 ? 13.728 46.785 25.823 1.000 28.048 0 129 PHE BBB CD2 1 ? +ATOM 3842 C CE1 . PHE B 1 129 ? 11.027 46.242 25.627 1.000 28.412 0 129 PHE BBB CE1 1 ? +ATOM 3843 C CE2 . PHE B 1 129 ? 13.291 45.480 25.664 1.000 28.011 0 129 PHE BBB CE2 1 ? +ATOM 3844 C CZ . PHE B 1 129 ? 11.942 45.212 25.563 1.000 28.404 0 129 PHE BBB CZ 1 ? +ATOM 3845 N N . LEU B 1 130 ? 13.792 49.664 29.189 1.000 25.437 0 130 LEU BBB N 1 ? +ATOM 3846 C CA . LEU B 1 130 ? 14.017 49.065 30.498 1.000 24.547 0 130 LEU BBB CA 1 ? +ATOM 3847 C C . LEU B 1 130 ? 12.966 49.545 31.494 1.000 23.204 0 130 LEU BBB C 1 ? +ATOM 3848 O O . LEU B 1 130 ? 12.341 48.740 32.170 1.000 22.557 0 130 LEU BBB O 1 ? +ATOM 3849 C CB . LEU B 1 130 ? 15.430 49.391 30.995 1.000 25.095 0 130 LEU BBB CB 1 ? +ATOM 3850 C CG . LEU B 1 130 ? 16.573 48.694 30.255 1.000 25.974 0 130 LEU BBB CG 1 ? +ATOM 3851 C CD1 . LEU B 1 130 ? 17.913 49.043 30.876 1.000 26.377 0 130 LEU BBB CD1 1 ? +ATOM 3852 C CD2 . LEU B 1 130 ? 16.388 47.185 30.254 1.000 26.378 0 130 LEU BBB CD2 1 ? +ATOM 3853 N N . ILE B 1 131 ? 12.737 50.854 31.567 1.000 23.124 0 131 ILE BBB N 1 ? +ATOM 3854 C CA . ILE B 1 131 ? 11.799 51.380 32.550 1.000 23.012 0 131 ILE BBB CA 1 ? +ATOM 3855 C C . ILE B 1 131 ? 10.356 51.014 32.175 1.000 22.806 0 131 ILE BBB C 1 ? +ATOM 3856 O O . ILE B 1 131 ? 9.533 50.790 33.060 1.000 22.396 0 131 ILE BBB O 1 ? +ATOM 3857 C CB . ILE B 1 131 ? 11.989 52.896 32.750 1.000 23.028 0 131 ILE BBB CB 1 ? +ATOM 3858 C CG1 . ILE B 1 131 ? 13.435 53.239 33.123 1.000 23.341 0 131 ILE BBB CG1 1 ? +ATOM 3859 C CG2 . ILE B 1 131 ? 11.009 53.421 33.785 1.000 23.086 0 131 ILE BBB CG2 1 ? +ATOM 3860 C CD1 . ILE B 1 131 ? 13.851 52.764 34.498 1.000 23.388 0 131 ILE BBB CD1 1 ? +ATOM 3861 N N . TYR B 1 132 ? 10.040 50.920 30.876 1.000 22.722 0 132 TYR BBB N 1 ? +ATOM 3862 C CA . TYR B 1 132 ? 8.725 50.443 30.480 1.000 22.830 0 132 TYR BBB CA 1 ? +ATOM 3863 C C . TYR B 1 132 ? 8.430 49.112 31.157 1.000 21.950 0 132 TYR BBB C 1 ? +ATOM 3864 O O . TYR B 1 132 ? 7.332 48.895 31.660 1.000 21.081 0 132 TYR BBB O 1 ? +ATOM 3865 C CB . TYR B 1 132 ? 8.592 50.213 28.972 1.000 24.027 0 132 TYR BBB CB 1 ? +ATOM 3866 C CG . TYR B 1 132 ? 7.227 49.718 28.571 1.000 24.796 0 132 TYR BBB CG 1 ? +ATOM 3867 C CD1 . TYR B 1 132 ? 6.108 50.509 28.779 1.000 25.954 0 132 TYR BBB CD1 1 ? +ATOM 3868 C CD2 . TYR B 1 132 ? 7.033 48.456 28.035 1.000 25.229 0 132 TYR BBB CD2 1 ? +ATOM 3869 C CE1 . TYR B 1 132 ? 4.835 50.073 28.442 1.000 26.831 0 132 TYR BBB CE1 1 ? +ATOM 3870 C CE2 . TYR B 1 132 ? 5.767 48.003 27.691 1.000 26.204 0 132 TYR BBB CE2 1 ? +ATOM 3871 C CZ . TYR B 1 132 ? 4.664 48.817 27.893 1.000 27.528 0 132 TYR BBB CZ 1 ? +ATOM 3872 O OH . TYR B 1 132 ? 3.384 48.418 27.563 1.000 30.072 0 132 TYR BBB OH 1 ? +ATOM 3873 N N . GLN B 1 133 ? 9.422 48.221 31.119 1.000 21.985 0 133 GLN BBB N 1 ? +ATOM 3874 C CA . GLN B 1 133 ? 9.249 46.850 31.565 1.000 22.140 0 133 GLN BBB CA 1 ? +ATOM 3875 C C . GLN B 1 133 ? 9.138 46.777 33.086 1.000 21.821 0 133 GLN BBB C 1 ? +ATOM 3876 O O . GLN B 1 133 ? 8.357 45.997 33.614 1.000 21.831 0 133 GLN BBB O 1 ? +ATOM 3877 C CB . GLN B 1 133 ? 10.408 46.001 31.056 1.000 22.324 0 133 GLN BBB CB 1 ? +ATOM 3878 C CG . GLN B 1 133 ? 10.280 45.653 29.591 1.000 22.914 0 133 GLN BBB CG 1 ? +ATOM 3879 C CD . GLN B 1 133 ? 11.468 44.844 29.142 1.000 23.743 0 133 GLN BBB CD 1 ? +ATOM 3880 O OE1 . GLN B 1 133 ? 11.420 43.609 29.097 1.000 24.281 0 133 GLN BBB OE1 1 ? +ATOM 3881 N NE2 . GLN B 1 133 ? 12.551 45.544 28.836 1.000 23.766 0 133 GLN BBB NE2 1 ? +ATOM 3882 N N . ILE B 1 134 ? 9.908 47.587 33.803 1.000 22.454 0 134 ILE BBB N 1 ? +ATOM 3883 C CA . ILE B 1 134 ? 9.762 47.614 35.249 1.000 23.252 0 134 ILE BBB CA 1 ? +ATOM 3884 C C . ILE B 1 134 ? 8.340 48.038 35.600 1.000 23.236 0 134 ILE BBB C 1 ? +ATOM 3885 O O . ILE B 1 134 ? 7.737 47.485 36.520 1.000 22.606 0 134 ILE BBB O 1 ? +ATOM 3886 C CB . ILE B 1 134 ? 10.789 48.531 35.933 1.000 23.432 0 134 ILE BBB CB 1 ? +ATOM 3887 C CG1 . ILE B 1 134 ? 12.227 48.090 35.652 1.000 24.124 0 134 ILE BBB CG1 1 ? +ATOM 3888 C CG2 . ILE B 1 134 ? 10.500 48.568 37.421 1.000 23.722 0 134 ILE BBB CG2 1 ? +ATOM 3889 C CD1 . ILE B 1 134 ? 13.266 49.073 36.136 1.000 24.938 0 134 ILE BBB CD1 1 ? +ATOM 3890 N N . LEU B 1 135 ? 7.829 49.042 34.878 1.000 23.483 0 135 LEU BBB N 1 ? +ATOM 3891 C CA . LEU B 1 135 ? 6.535 49.618 35.207 1.000 23.971 0 135 LEU BBB CA 1 ? +ATOM 3892 C C . LEU B 1 135 ? 5.417 48.640 34.861 1.000 23.939 0 135 LEU BBB C 1 ? +ATOM 3893 O O . LEU B 1 135 ? 4.471 48.486 35.627 1.000 24.240 0 135 LEU BBB O 1 ? +ATOM 3894 C CB . LEU B 1 135 ? 6.369 50.935 34.454 1.000 24.224 0 135 LEU BBB CB 1 ? +ATOM 3895 C CG . LEU B 1 135 ? 7.213 52.084 34.989 1.000 24.165 0 135 LEU BBB CG 1 ? +ATOM 3896 C CD1 . LEU B 1 135 ? 7.163 53.253 34.026 1.000 24.909 0 135 LEU BBB CD1 1 ? +ATOM 3897 C CD2 . LEU B 1 135 ? 6.732 52.514 36.364 1.000 24.353 0 135 LEU BBB CD2 1 ? +ATOM 3898 N N . ARG B 1 136 ? 5.551 47.987 33.710 1.000 24.538 0 136 ARG BBB N 1 ? +ATOM 3899 C CA . ARG B 1 136 ? 4.614 46.968 33.275 1.000 25.770 0 136 ARG BBB CA 1 ? +ATOM 3900 C C . ARG B 1 136 ? 4.544 45.869 34.336 1.000 25.096 0 136 ARG BBB C 1 ? +ATOM 3901 O O . ARG B 1 136 ? 3.469 45.393 34.670 1.000 25.146 0 136 ARG BBB O 1 ? +ATOM 3902 C CB . ARG B 1 136 ? 5.075 46.444 31.913 1.000 27.073 0 136 ARG BBB CB 1 ? +ATOM 3903 C CG . ARG B 1 136 ? 4.089 45.534 31.199 1.000 29.204 0 136 ARG BBB CG 1 ? +ATOM 3904 C CD . ARG B 1 136 ? 4.700 45.054 29.895 1.000 31.153 0 136 ARG BBB CD 1 ? +ATOM 3905 N NE . ARG B 1 136 ? 3.778 44.266 29.101 1.000 33.045 0 136 ARG BBB NE 1 ? +ATOM 3906 C CZ . ARG B 1 136 ? 3.690 42.944 29.132 1.000 35.859 0 136 ARG BBB CZ 1 ? +ATOM 3907 N NH1 . ARG B 1 136 ? 4.365 42.255 30.031 1.000 38.539 0 136 ARG BBB NH1 1 ? +ATOM 3908 N NH2 . ARG B 1 136 ? 2.898 42.308 28.285 1.000 37.288 0 136 ARG BBB NH2 1 ? +ATOM 3909 N N . GLY B 1 137 ? 5.708 45.477 34.863 1.000 24.728 0 137 GLY BBB N 1 ? +ATOM 3910 C CA . GLY B 1 137 ? 5.794 44.512 35.945 1.000 23.958 0 137 GLY BBB CA 1 ? +ATOM 3911 C C . GLY B 1 137 ? 5.179 45.031 37.244 1.000 23.252 0 137 GLY BBB C 1 ? +ATOM 3912 O O . GLY B 1 137 ? 4.494 44.276 37.926 1.000 22.742 0 137 GLY BBB O 1 ? +ATOM 3913 N N . LEU B 1 138 ? 5.442 46.301 37.593 1.000 23.181 0 138 LEU BBB N 1 ? +ATOM 3914 C CA . LEU B 1 138 ? 4.909 46.875 38.823 1.000 23.600 0 138 LEU BBB CA 1 ? +ATOM 3915 C C . LEU B 1 138 ? 3.391 46.985 38.731 1.000 23.770 0 138 LEU BBB C 1 ? +ATOM 3916 O O . LEU B 1 138 ? 2.703 46.711 39.703 1.000 23.810 0 138 LEU BBB O 1 ? +ATOM 3917 C CB . LEU B 1 138 ? 5.536 48.244 39.115 1.000 23.902 0 138 LEU BBB CB 1 ? +ATOM 3918 C CG . LEU B 1 138 ? 6.937 48.229 39.730 1.000 24.070 0 138 LEU BBB CG 1 ? +ATOM 3919 C CD1 . LEU B 1 138 ? 7.462 49.647 39.911 1.000 24.504 0 138 LEU BBB CD1 1 ? +ATOM 3920 C CD2 . LEU B 1 138 ? 6.966 47.487 41.058 1.000 23.613 0 138 LEU BBB CD2 1 ? +ATOM 3921 N N . LYS B 1 139 ? 2.864 47.363 37.564 1.000 24.745 0 139 LYS BBB N 1 ? +ATOM 3922 C CA . LYS B 1 139 ? 1.422 47.442 37.410 1.000 25.563 0 139 LYS BBB CA 1 ? +ATOM 3923 C C . LYS B 1 139 ? 0.789 46.124 37.848 1.000 25.966 0 139 LYS BBB C 1 ? +ATOM 3924 O O . LYS B 1 139 ? -0.169 46.123 38.618 1.000 26.376 0 139 LYS BBB O 1 ? +ATOM 3925 C CB . LYS B 1 139 ? 1.004 47.749 35.971 1.000 26.086 0 139 LYS BBB CB 1 ? +ATOM 3926 C CG . LYS B 1 139 ? -0.494 47.984 35.829 1.000 27.230 0 139 LYS BBB CG 1 ? +ATOM 3927 C CD . LYS B 1 139 ? -1.028 47.923 34.434 1.000 28.187 0 139 LYS BBB CD 1 ? +ATOM 3928 C CE . LYS B 1 139 ? -2.524 48.134 34.413 1.000 29.796 0 139 LYS BBB CE 1 ? +ATOM 3929 N NZ . LYS B 1 139 ? -3.063 48.087 33.034 1.000 31.194 0 139 LYS BBB NZ 1 ? +ATOM 3930 N N . TYR B 1 140 ? 1.332 45.013 37.336 1.000 25.915 0 140 TYR BBB N 1 ? +ATOM 3931 C CA . TYR B 1 140 ? 0.843 43.679 37.652 1.000 26.214 0 140 TYR BBB CA 1 ? +ATOM 3932 C C . TYR B 1 140 ? 0.917 43.423 39.158 1.000 26.004 0 140 TYR BBB C 1 ? +ATOM 3933 O O . TYR B 1 140 ? -0.082 43.081 39.779 1.000 26.535 0 140 TYR BBB O 1 ? +ATOM 3934 C CB . TYR B 1 140 ? 1.653 42.631 36.887 1.000 25.763 0 140 TYR BBB CB 1 ? +ATOM 3935 C CG . TYR B 1 140 ? 1.209 41.206 37.090 1.000 26.019 0 140 TYR BBB CG 1 ? +ATOM 3936 C CD1 . TYR B 1 140 ? 0.142 40.683 36.377 1.000 26.903 0 140 TYR BBB CD1 1 ? +ATOM 3937 C CD2 . TYR B 1 140 ? 1.846 40.380 38.003 1.000 25.788 0 140 TYR BBB CD2 1 ? +ATOM 3938 C CE1 . TYR B 1 140 ? -0.265 39.370 36.545 1.000 27.265 0 140 TYR BBB CE1 1 ? +ATOM 3939 C CE2 . TYR B 1 140 ? 1.450 39.065 38.185 1.000 26.262 0 140 TYR BBB CE2 1 ? +ATOM 3940 C CZ . TYR B 1 140 ? 0.392 38.556 37.452 1.000 27.660 0 140 TYR BBB CZ 1 ? +ATOM 3941 O OH . TYR B 1 140 ? -0.018 37.253 37.640 1.000 29.594 0 140 TYR BBB OH 1 ? +ATOM 3942 N N . ILE B 1 141 ? 2.104 43.602 39.739 1.000 25.812 0 141 ILE BBB N 1 ? +ATOM 3943 C CA . ILE B 1 141 ? 2.344 43.280 41.137 1.000 26.132 0 141 ILE BBB CA 1 ? +ATOM 3944 C C . ILE B 1 141 ? 1.447 44.115 42.048 1.000 26.656 0 141 ILE BBB C 1 ? +ATOM 3945 O O . ILE B 1 141 ? 0.852 43.581 42.980 1.000 27.118 0 141 ILE BBB O 1 ? +ATOM 3946 C CB . ILE B 1 141 ? 3.825 43.486 41.486 1.000 26.485 0 141 ILE BBB CB 1 ? +ATOM 3947 C CG1 . ILE B 1 141 ? 4.707 42.415 40.842 1.000 26.574 0 141 ILE BBB CG1 1 ? +ATOM 3948 C CG2 . ILE B 1 141 ? 4.004 43.545 42.994 1.000 27.527 0 141 ILE BBB CG2 1 ? +ATOM 3949 C CD1 . ILE B 1 141 ? 6.168 42.811 40.721 1.000 27.173 0 141 ILE BBB CD1 1 ? +ATOM 3950 N N . HIS B 1 142 ? 1.365 45.422 41.781 1.000 26.320 0 142 HIS BBB N 1 ? +ATOM 3951 C CA . HIS B 1 142 ? 0.543 46.316 42.580 1.000 27.418 0 142 HIS BBB CA 1 ? +ATOM 3952 C C . HIS B 1 142 ? -0.940 45.949 42.476 1.000 29.207 0 142 HIS BBB C 1 ? +ATOM 3953 O O . HIS B 1 142 ? -1.678 46.119 43.443 1.000 29.051 0 142 HIS BBB O 1 ? +ATOM 3954 C CB . HIS B 1 142 ? 0.812 47.780 42.207 1.000 26.780 0 142 HIS BBB CB 1 ? +ATOM 3955 C CG . HIS B 1 142 ? 2.155 48.270 42.638 1.000 25.849 0 142 HIS BBB CG 1 ? +ATOM 3956 N ND1 . HIS B 1 142 ? 2.646 49.506 42.284 1.000 25.956 0 142 HIS BBB ND1 1 ? +ATOM 3957 C CD2 . HIS B 1 142 ? 3.107 47.700 43.380 1.000 25.223 0 142 HIS BBB CD2 1 ? +ATOM 3958 C CE1 . HIS B 1 142 ? 3.857 49.656 42.805 1.000 25.863 0 142 HIS BBB CE1 1 ? +ATOM 3959 N NE2 . HIS B 1 142 ? 4.155 48.573 43.478 1.000 24.805 0 142 HIS BBB NE2 1 ? +ATOM 3960 N N . SER B 1 143 ? -1.372 45.437 41.315 1.000 31.699 0 143 SER BBB N 1 ? +ATOM 3961 C CA . SER B 1 143 ? -2.762 45.049 41.106 1.000 34.187 0 143 SER BBB CA 1 ? +ATOM 3962 C C . SER B 1 143 ? -3.173 43.904 42.033 1.000 36.558 0 143 SER BBB C 1 ? +ATOM 3963 O O . SER B 1 143 ? -4.362 43.703 42.246 1.000 41.086 0 143 SER BBB O 1 ? +ATOM 3964 C CB . SER B 1 143 ? -3.021 44.648 39.687 1.000 33.141 0 143 SER BBB CB 1 ? +ATOM 3965 O OG . SER B 1 143 ? -2.583 43.321 39.477 1.000 31.505 0 143 SER BBB OG 1 ? +ATOM 3966 N N . ALA B 1 144 ? -2.201 43.143 42.547 1.000 37.089 0 144 ALA BBB N 1 ? +ATOM 3967 C CA . ALA B 1 144 ? -2.476 42.066 43.484 1.000 37.974 0 144 ALA BBB CA 1 ? +ATOM 3968 C C . ALA B 1 144 ? -2.258 42.533 44.923 1.000 39.504 0 144 ALA BBB C 1 ? +ATOM 3969 O O . ALA B 1 144 ? -2.057 41.711 45.812 1.000 40.353 0 144 ALA BBB O 1 ? +ATOM 3970 C CB . ALA B 1 144 ? -1.595 40.879 43.160 1.000 36.929 0 144 ALA BBB CB 1 ? +ATOM 3971 N N . ASP B 1 145 ? -2.292 43.852 45.150 1.000 41.214 0 145 ASP BBB N 1 ? +ATOM 3972 C CA . ASP B 1 145 ? -2.138 44.431 46.477 1.000 40.998 0 145 ASP BBB CA 1 ? +ATOM 3973 C C . ASP B 1 145 ? -0.846 43.955 47.143 1.000 38.041 0 145 ASP BBB C 1 ? +ATOM 3974 O O . ASP B 1 145 ? -0.845 43.638 48.331 1.000 37.423 0 145 ASP BBB O 1 ? +ATOM 3975 C CB . ASP B 1 145 ? -3.370 44.143 47.338 1.000 44.373 0 145 ASP BBB CB 1 ? +ATOM 3976 C CG . ASP B 1 145 ? -4.555 45.026 46.994 1.000 49.773 0 145 ASP BBB CG 1 ? +ATOM 3977 O OD1 . ASP B 1 145 ? -4.397 46.267 47.067 1.000 59.730 0 145 ASP BBB OD1 1 ? +ATOM 3978 O OD2 . ASP B 1 145 ? -5.627 44.477 46.668 1.000 52.032 0 145 ASP BBB OD2 1 ? +ATOM 3979 N N . ILE B 1 146 ? 0.251 43.955 46.374 1.000 34.991 0 146 ILE BBB N 1 ? +ATOM 3980 C CA . ILE B 1 146 ? 1.585 43.644 46.867 1.000 34.172 0 146 ILE BBB CA 1 ? +ATOM 3981 C C . ILE B 1 146 ? 2.475 44.866 46.637 1.000 34.210 0 146 ILE BBB C 1 ? +ATOM 3982 O O . ILE B 1 146 ? 2.343 45.531 45.611 1.000 31.821 0 146 ILE BBB O 1 ? +ATOM 3983 C CB . ILE B 1 146 ? 2.123 42.378 46.158 1.000 33.760 0 146 ILE BBB CB 1 ? +ATOM 3984 C CG1 . ILE B 1 146 ? 1.368 41.120 46.596 1.000 34.270 0 146 ILE BBB CG1 1 ? +ATOM 3985 C CG2 . ILE B 1 146 ? 3.626 42.211 46.337 1.000 32.906 0 146 ILE BBB CG2 1 ? +ATOM 3986 C CD1 . ILE B 1 146 ? 1.490 40.808 48.079 1.000 35.251 0 146 ILE BBB CD1 1 ? +ATOM 3987 N N . ILE B 1 147 ? 3.373 45.152 47.596 1.000 35.460 0 147 ILE BBB N 1 ? +ATOM 3988 C CA . ILE B 1 147 ? 4.356 46.218 47.456 1.000 38.495 0 147 ILE BBB CA 1 ? +ATOM 3989 C C . ILE B 1 147 ? 5.751 45.622 47.621 1.000 42.003 0 147 ILE BBB C 1 ? +ATOM 3990 O O . ILE B 1 147 ? 6.034 44.980 48.629 1.000 45.892 0 147 ILE BBB O 1 ? +ATOM 3991 C CB . ILE B 1 147 ? 4.148 47.352 48.480 1.000 39.566 0 147 ILE BBB CB 1 ? +ATOM 3992 C CG1 . ILE B 1 147 ? 2.684 47.763 48.633 1.000 40.325 0 147 ILE BBB CG1 1 ? +ATOM 3993 C CG2 . ILE B 1 147 ? 5.024 48.544 48.125 1.000 40.282 0 147 ILE BBB CG2 1 ? +ATOM 3994 C CD1 . ILE B 1 147 ? 2.459 48.799 49.708 1.000 41.809 0 147 ILE BBB CD1 1 ? +ATOM 3995 N N . HIS B 1 148 ? 6.640 45.904 46.662 1.000 43.589 0 148 HIS BBB N 1 ? +ATOM 3996 C CA . HIS B 1 148 ? 7.973 45.320 46.657 1.000 43.775 0 148 HIS BBB CA 1 ? +ATOM 3997 C C . HIS B 1 148 ? 8.798 45.861 47.832 1.000 46.076 0 148 HIS BBB C 1 ? +ATOM 3998 O O . HIS B 1 148 ? 9.109 45.107 48.746 1.000 50.253 0 148 HIS BBB O 1 ? +ATOM 3999 C CB . HIS B 1 148 ? 8.596 45.481 45.267 1.000 41.199 0 148 HIS BBB CB 1 ? +ATOM 4000 C CG . HIS B 1 148 ? 9.888 44.756 45.096 1.000 40.317 0 148 HIS BBB CG 1 ? +ATOM 4001 N ND1 . HIS B 1 148 ? 11.002 45.013 45.866 1.000 39.632 0 148 HIS BBB ND1 1 ? +ATOM 4002 C CD2 . HIS B 1 148 ? 10.246 43.803 44.227 1.000 39.241 0 148 HIS BBB CD2 1 ? +ATOM 4003 C CE1 . HIS B 1 148 ? 11.992 44.228 45.472 1.000 39.576 0 148 HIS BBB CE1 1 ? +ATOM 4004 N NE2 . HIS B 1 148 ? 11.555 43.490 44.475 1.000 39.269 0 148 HIS BBB NE2 1 ? +ATOM 4005 N N . ARG B 1 149 ? 9.187 47.142 47.784 1.000 46.795 0 149 ARG BBB N 1 ? +ATOM 4006 C CA . ARG B 1 149 ? 9.778 47.871 48.904 1.000 50.449 0 149 ARG BBB CA 1 ? +ATOM 4007 C C . ARG B 1 149 ? 11.307 47.832 48.914 1.000 49.791 0 149 ARG BBB C 1 ? +ATOM 4008 O O . ARG B 1 149 ? 11.916 48.637 49.611 1.000 46.152 0 149 ARG BBB O 1 ? +ATOM 4009 C CB . ARG B 1 149 ? 9.290 47.373 50.269 1.000 56.100 0 149 ARG BBB CB 1 ? +ATOM 4010 C CG . ARG B 1 149 ? 7.788 47.483 50.480 1.000 60.828 0 149 ARG BBB CG 1 ? +ATOM 4011 C CD . ARG B 1 149 ? 7.336 46.758 51.732 1.000 63.799 0 149 ARG BBB CD 1 ? +ATOM 4012 N NE . ARG B 1 149 ? 5.908 46.466 51.676 1.000 66.137 0 149 ARG BBB NE 1 ? +ATOM 4013 C CZ . ARG B 1 149 ? 4.977 47.016 52.452 1.000 69.591 0 149 ARG BBB CZ 1 ? +ATOM 4014 N NH1 . ARG B 1 149 ? 5.307 47.863 53.415 1.000 69.816 0 149 ARG BBB NH1 1 ? +ATOM 4015 N NH2 . ARG B 1 149 ? 3.705 46.707 52.258 1.000 70.858 0 149 ARG BBB NH2 1 ? +ATOM 4016 N N . ASP B 1 150 ? 11.932 46.896 48.189 1.000 53.725 0 150 ASP BBB N 1 ? +ATOM 4017 C CA . ASP B 1 150 ? 13.385 46.780 48.186 1.000 59.771 0 150 ASP BBB CA 1 ? +ATOM 4018 C C . ASP B 1 150 ? 13.918 46.917 46.761 1.000 54.667 0 150 ASP BBB C 1 ? +ATOM 4019 O O . ASP B 1 150 ? 15.050 46.533 46.475 1.000 56.494 0 150 ASP BBB O 1 ? +ATOM 4020 C CB . ASP B 1 150 ? 13.841 45.451 48.795 1.000 70.314 0 150 ASP BBB CB 1 ? +ATOM 4021 C CG . ASP B 1 150 ? 13.354 45.214 50.216 1.000 82.712 0 150 ASP BBB CG 1 ? +ATOM 4022 O OD1 . ASP B 1 150 ? 13.745 45.997 51.111 1.000 95.994 0 150 ASP BBB OD1 1 ? +ATOM 4023 O OD2 . ASP B 1 150 ? 12.589 44.243 50.421 1.000 88.915 0 150 ASP BBB OD2 1 ? +ATOM 4024 N N . LEU B 1 151 ? 13.112 47.519 45.885 1.000 47.635 0 151 LEU BBB N 1 ? +ATOM 4025 C CA . LEU B 1 151 ? 13.399 47.557 44.464 1.000 44.439 0 151 LEU BBB CA 1 ? +ATOM 4026 C C . LEU B 1 151 ? 14.706 48.311 44.212 1.000 41.366 0 151 LEU BBB C 1 ? +ATOM 4027 O O . LEU B 1 151 ? 14.836 49.481 44.547 1.000 39.942 0 151 LEU BBB O 1 ? +ATOM 4028 C CB . LEU B 1 151 ? 12.204 48.216 43.767 1.000 44.182 0 151 LEU BBB CB 1 ? +ATOM 4029 C CG . LEU B 1 151 ? 12.115 48.015 42.258 1.000 44.103 0 151 LEU BBB CG 1 ? +ATOM 4030 C CD1 . LEU B 1 151 ? 11.916 46.547 41.913 1.000 44.673 0 151 LEU BBB CD1 1 ? +ATOM 4031 C CD2 . LEU B 1 151 ? 10.986 48.853 41.681 1.000 43.830 0 151 LEU BBB CD2 1 ? +ATOM 4032 N N . LYS B 1 152 ? 15.684 47.611 43.635 1.000 39.634 0 152 LYS BBB N 1 ? +ATOM 4033 C CA . LYS B 1 152 ? 17.002 48.162 43.382 1.000 39.932 0 152 LYS BBB CA 1 ? +ATOM 4034 C C . LYS B 1 152 ? 17.544 47.482 42.133 1.000 38.341 0 152 LYS BBB C 1 ? +ATOM 4035 O O . LYS B 1 152 ? 16.950 46.511 41.671 1.000 38.596 0 152 LYS BBB O 1 ? +ATOM 4036 C CB . LYS B 1 152 ? 17.902 47.952 44.603 1.000 42.759 0 152 LYS BBB CB 1 ? +ATOM 4037 C CG . LYS B 1 152 ? 18.149 46.499 44.979 1.000 44.808 0 152 LYS BBB CG 1 ? +ATOM 4038 C CD . LYS B 1 152 ? 19.091 46.325 46.148 1.000 47.571 0 152 LYS BBB CD 1 ? +ATOM 4039 C CE . LYS B 1 152 ? 18.429 46.563 47.485 1.000 49.503 0 152 LYS BBB CE 1 ? +ATOM 4040 N NZ . LYS B 1 152 ? 17.394 45.544 47.783 1.000 48.792 0 152 LYS BBB NZ 1 ? +ATOM 4041 N N . PRO B 1 153 ? 18.658 47.962 41.536 1.000 36.940 0 153 PRO BBB N 1 ? +ATOM 4042 C CA . PRO B 1 153 ? 19.183 47.364 40.306 1.000 38.044 0 153 PRO BBB CA 1 ? +ATOM 4043 C C . PRO B 1 153 ? 19.542 45.878 40.394 1.000 39.705 0 153 PRO BBB C 1 ? +ATOM 4044 O O . PRO B 1 153 ? 19.463 45.170 39.393 1.000 41.619 0 153 PRO BBB O 1 ? +ATOM 4045 C CB . PRO B 1 153 ? 20.431 48.211 40.009 1.000 38.361 0 153 PRO BBB CB 1 ? +ATOM 4046 C CG . PRO B 1 153 ? 20.139 49.541 40.674 1.000 38.013 0 153 PRO BBB CG 1 ? +ATOM 4047 C CD . PRO B 1 153 ? 19.416 49.151 41.948 1.000 37.810 0 153 PRO BBB CD 1 ? +ATOM 4048 N N . SER B 1 154 ? 19.909 45.405 41.592 1.000 40.072 0 154 SER BBB N 1 ? +ATOM 4049 C CA . SER B 1 154 ? 20.277 44.013 41.802 1.000 39.553 0 154 SER BBB CA 1 ? +ATOM 4050 C C . SER B 1 154 ? 19.044 43.115 41.859 1.000 38.730 0 154 SER BBB C 1 ? +ATOM 4051 O O . SER B 1 154 ? 19.183 41.897 41.853 1.000 38.451 0 154 SER BBB O 1 ? +ATOM 4052 C CB . SER B 1 154 ? 21.112 43.855 43.051 1.000 40.906 0 154 SER BBB CB 1 ? +ATOM 4053 O OG . SER B 1 154 ? 20.336 44.085 44.219 1.000 41.334 0 154 SER BBB OG 1 ? +ATOM 4054 N N . ASN B 1 155 ? 17.847 43.715 41.941 1.000 38.699 0 155 ASN BBB N 1 ? +ATOM 4055 C CA . ASN B 1 155 ? 16.599 42.967 41.937 1.000 37.014 0 155 ASN BBB CA 1 ? +ATOM 4056 C C . ASN B 1 155 ? 16.025 42.866 40.527 1.000 33.670 0 155 ASN BBB C 1 ? +ATOM 4057 O O . ASN B 1 155 ? 14.927 42.357 40.356 1.000 31.781 0 155 ASN BBB O 1 ? +ATOM 4058 C CB . ASN B 1 155 ? 15.538 43.604 42.840 1.000 39.665 0 155 ASN BBB CB 1 ? +ATOM 4059 C CG . ASN B 1 155 ? 15.703 43.285 44.311 1.000 42.212 0 155 ASN BBB CG 1 ? +ATOM 4060 O OD1 . ASN B 1 155 ? 15.950 42.145 44.685 1.000 47.160 0 155 ASN BBB OD1 1 ? +ATOM 4061 N ND2 . ASN B 1 155 ? 15.522 44.276 45.163 1.000 44.609 0 155 ASN BBB ND2 1 ? +ATOM 4062 N N . LEU B 1 156 ? 16.759 43.353 39.524 1.000 34.528 0 156 LEU BBB N 1 ? +ATOM 4063 C CA . LEU B 1 156 ? 16.271 43.382 38.155 1.000 35.568 0 156 LEU BBB CA 1 ? +ATOM 4064 C C . LEU B 1 156 ? 17.213 42.578 37.268 1.000 36.694 0 156 LEU BBB C 1 ? +ATOM 4065 O O . LEU B 1 156 ? 18.357 42.973 37.084 1.000 40.338 0 156 LEU BBB O 1 ? +ATOM 4066 C CB . LEU B 1 156 ? 16.218 44.836 37.676 1.000 35.641 0 156 LEU BBB CB 1 ? +ATOM 4067 C CG . LEU B 1 156 ? 15.381 45.800 38.516 1.000 35.421 0 156 LEU BBB CG 1 ? +ATOM 4068 C CD1 . LEU B 1 156 ? 15.493 47.209 37.964 1.000 36.194 0 156 LEU BBB CD1 1 ? +ATOM 4069 C CD2 . LEU B 1 156 ? 13.925 45.379 38.565 1.000 34.728 0 156 LEU BBB CD2 1 ? +ATOM 4070 N N . ALA B 1 157 ? 16.725 41.465 36.711 1.000 36.037 0 157 ALA BBB N 1 ? +ATOM 4071 C CA . ALA B 1 157 ? 17.503 40.660 35.781 1.000 36.258 0 157 ALA BBB CA 1 ? +ATOM 4072 C C . ALA B 1 157 ? 17.233 41.124 34.353 1.000 36.963 0 157 ALA BBB C 1 ? +ATOM 4073 O O . ALA B 1 157 ? 16.106 41.481 34.035 1.000 37.253 0 157 ALA BBB O 1 ? +ATOM 4074 C CB . ALA B 1 157 ? 17.144 39.211 35.962 1.000 35.886 0 157 ALA BBB CB 1 ? +ATOM 4075 N N . VAL B 1 158 ? 18.264 41.111 33.497 1.000 39.609 0 158 VAL BBB N 1 ? +ATOM 4076 C CA . VAL B 1 158 ? 18.130 41.573 32.121 1.000 41.178 0 158 VAL BBB CA 1 ? +ATOM 4077 C C . VAL B 1 158 ? 18.771 40.556 31.175 1.000 42.602 0 158 VAL BBB C 1 ? +ATOM 4078 O O . VAL B 1 158 ? 19.821 40.001 31.481 1.000 43.486 0 158 VAL BBB O 1 ? +ATOM 4079 C CB . VAL B 1 158 ? 18.744 42.975 31.935 1.000 41.100 0 158 VAL BBB CB 1 ? +ATOM 4080 C CG1 . VAL B 1 158 ? 18.413 43.574 30.576 1.000 40.717 0 158 VAL BBB CG1 1 ? +ATOM 4081 C CG2 . VAL B 1 158 ? 18.312 43.927 33.034 1.000 41.532 0 158 VAL BBB CG2 1 ? +ATOM 4082 N N . ASN B 1 159 ? 18.116 40.341 30.023 1.000 45.718 0 159 ASN BBB N 1 ? +ATOM 4083 C CA . ASN B 1 159 ? 18.573 39.451 28.962 1.000 47.700 0 159 ASN BBB CA 1 ? +ATOM 4084 C C . ASN B 1 159 ? 19.616 40.108 28.068 1.000 48.442 0 159 ASN BBB C 1 ? +ATOM 4085 O O . ASN B 1 159 ? 19.811 41.318 28.103 1.000 46.092 0 159 ASN BBB O 1 ? +ATOM 4086 C CB . ASN B 1 159 ? 17.481 39.143 27.934 1.000 48.396 0 159 ASN BBB CB 1 ? +ATOM 4087 C CG . ASN B 1 159 ? 16.600 37.974 28.273 1.000 49.753 0 159 ASN BBB CG 1 ? +ATOM 4088 O OD1 . ASN B 1 159 ? 16.896 37.199 29.177 1.000 56.047 0 159 ASN BBB OD1 1 ? +ATOM 4089 N ND2 . ASN B 1 159 ? 15.539 37.822 27.502 1.000 51.046 0 159 ASN BBB ND2 1 ? +ATOM 4090 N N . GLU B 1 160 ? 20.188 39.287 27.184 1.000 50.936 0 160 GLU BBB N 1 ? +ATOM 4091 C CA . GLU B 1 160 ? 20.925 39.764 26.026 1.000 54.015 0 160 GLU BBB CA 1 ? +ATOM 4092 C C . GLU B 1 160 ? 20.019 40.558 25.081 1.000 51.652 0 160 GLU BBB C 1 ? +ATOM 4093 O O . GLU B 1 160 ? 20.527 41.311 24.254 1.000 51.321 0 160 GLU BBB O 1 ? +ATOM 4094 C CB . GLU B 1 160 ? 21.591 38.594 25.293 1.000 60.002 0 160 GLU BBB CB 1 ? +ATOM 4095 C CG . GLU B 1 160 ? 20.623 37.558 24.733 1.000 63.459 0 160 GLU BBB CG 1 ? +ATOM 4096 C CD . GLU B 1 160 ? 20.315 36.388 25.655 1.000 67.599 0 160 GLU BBB CD 1 ? +ATOM 4097 O OE1 . GLU B 1 160 ? 19.890 36.632 26.808 1.000 66.520 0 160 GLU BBB OE1 1 ? +ATOM 4098 O OE2 . GLU B 1 160 ? 20.503 35.233 25.214 1.000 73.434 0 160 GLU BBB OE2 1 ? +ATOM 4099 N N . ASP B 1 161 ? 18.691 40.392 25.196 1.000 50.756 0 161 ASP BBB N 1 ? +ATOM 4100 C CA . ASP B 1 161 ? 17.729 41.106 24.364 1.000 51.109 0 161 ASP BBB CA 1 ? +ATOM 4101 C C . ASP B 1 161 ? 17.054 42.248 25.133 1.000 47.605 0 161 ASP BBB C 1 ? +ATOM 4102 O O . ASP B 1 161 ? 16.043 42.778 24.679 1.000 46.538 0 161 ASP BBB O 1 ? +ATOM 4103 C CB . ASP B 1 161 ? 16.655 40.157 23.820 1.000 53.037 0 161 ASP BBB CB 1 ? +ATOM 4104 C CG . ASP B 1 161 ? 17.191 38.894 23.163 1.000 57.076 0 161 ASP BBB CG 1 ? +ATOM 4105 O OD1 . ASP B 1 161 ? 17.486 37.931 23.894 1.000 61.760 0 161 ASP BBB OD1 1 ? +ATOM 4106 O OD2 . ASP B 1 161 ? 17.320 38.885 21.925 1.000 59.631 0 161 ASP BBB OD2 1 ? +ATOM 4107 N N . SER B 1 162 ? 17.599 42.611 26.303 1.000 45.483 0 162 SER BBB N 1 ? +ATOM 4108 C CA . SER B 1 162 ? 17.095 43.707 27.123 1.000 42.839 0 162 SER BBB CA 1 ? +ATOM 4109 C C . SER B 1 162 ? 15.707 43.407 27.684 1.000 41.323 0 162 SER BBB C 1 ? +ATOM 4110 O O . SER B 1 162 ? 15.040 44.314 28.166 1.000 43.777 0 162 SER BBB O 1 ? +ATOM 4111 C CB . SER B 1 162 ? 17.081 45.016 26.375 1.000 42.011 0 162 SER BBB CB 1 ? +ATOM 4112 O OG . SER B 1 162 ? 18.292 45.216 25.671 1.000 43.288 0 162 SER BBB OG 1 ? +ATOM 4113 N N . GLU B 1 163 ? 15.270 42.149 27.620 1.000 40.407 0 163 GLU BBB N 1 ? +ATOM 4114 C CA . GLU B 1 163 ? 14.044 41.735 28.278 1.000 39.725 0 163 GLU BBB CA 1 ? +ATOM 4115 C C . GLU B 1 163 ? 14.352 41.621 29.770 1.000 37.247 0 163 GLU BBB C 1 ? +ATOM 4116 O O . GLU B 1 163 ? 15.366 41.041 30.151 1.000 36.532 0 163 GLU BBB O 1 ? +ATOM 4117 C CB . GLU B 1 163 ? 13.516 40.437 27.656 1.000 42.342 0 163 GLU BBB CB 1 ? +ATOM 4118 C CG . GLU B 1 163 ? 13.314 40.533 26.145 1.000 46.331 0 163 GLU BBB CG 1 ? +ATOM 4119 C CD . GLU B 1 163 ? 12.885 39.268 25.409 1.000 51.045 0 163 GLU BBB CD 1 ? +ATOM 4120 O OE1 . GLU B 1 163 ? 11.951 39.353 24.576 1.000 54.513 0 163 GLU BBB OE1 1 ? +ATOM 4121 O OE2 . GLU B 1 163 ? 13.498 38.201 25.640 1.000 53.716 0 163 GLU BBB OE2 1 ? +ATOM 4122 N N . LEU B 1 164 ? 13.478 42.200 30.599 1.000 35.015 0 164 LEU BBB N 1 ? +ATOM 4123 C CA . LEU B 1 164 ? 13.761 42.422 32.008 1.000 33.833 0 164 LEU BBB CA 1 ? +ATOM 4124 C C . LEU B 1 164 ? 12.717 41.719 32.866 1.000 33.152 0 164 LEU BBB C 1 ? +ATOM 4125 O O . LEU B 1 164 ? 11.537 41.727 32.541 1.000 33.655 0 164 LEU BBB O 1 ? +ATOM 4126 C CB . LEU B 1 164 ? 13.756 43.933 32.267 1.000 33.689 0 164 LEU BBB CB 1 ? +ATOM 4127 C CG . LEU B 1 164 ? 13.871 44.379 33.727 1.000 33.987 0 164 LEU BBB CG 1 ? +ATOM 4128 C CD1 . LEU B 1 164 ? 14.398 45.808 33.811 1.000 33.574 0 164 LEU BBB CD1 1 ? +ATOM 4129 C CD2 . LEU B 1 164 ? 12.534 44.275 34.460 1.000 33.554 0 164 LEU BBB CD2 1 ? +ATOM 4130 N N . LYS B 1 165 ? 13.162 41.151 33.989 1.000 33.360 0 165 LYS BBB N 1 ? +ATOM 4131 C CA . LYS B 1 165 ? 12.266 40.541 34.955 1.000 33.448 0 165 LYS BBB CA 1 ? +ATOM 4132 C C . LYS B 1 165 ? 12.555 41.126 36.333 1.000 32.836 0 165 LYS BBB C 1 ? +ATOM 4133 O O . LYS B 1 165 ? 13.693 41.452 36.652 1.000 32.753 0 165 LYS BBB O 1 ? +ATOM 4134 C CB . LYS B 1 165 ? 12.425 39.016 34.947 1.000 35.079 0 165 LYS BBB CB 1 ? +ATOM 4135 C CG . LYS B 1 165 ? 11.760 38.316 33.768 1.000 36.752 0 165 LYS BBB CG 1 ? +ATOM 4136 C CD . LYS B 1 165 ? 11.712 36.803 33.866 1.000 38.452 0 165 LYS BBB CD 1 ? +ATOM 4137 C CE . LYS B 1 165 ? 11.073 36.157 32.650 1.000 40.018 0 165 LYS BBB CE 1 ? +ATOM 4138 N NZ . LYS B 1 165 ? 9.590 36.215 32.700 1.000 40.142 0 165 LYS BBB NZ 1 ? +ATOM 4139 N N . ILE B 1 166 ? 11.493 41.281 37.125 1.000 32.506 0 166 ILE BBB N 1 ? +ATOM 4140 C CA . ILE B 1 166 ? 11.595 41.705 38.508 1.000 32.771 0 166 ILE BBB CA 1 ? +ATOM 4141 C C . ILE B 1 166 ? 11.743 40.459 39.371 1.000 33.621 0 166 ILE BBB C 1 ? +ATOM 4142 O O . ILE B 1 166 ? 10.931 39.543 39.256 1.000 32.120 0 166 ILE BBB O 1 ? +ATOM 4143 C CB . ILE B 1 166 ? 10.352 42.525 38.909 1.000 32.115 0 166 ILE BBB CB 1 ? +ATOM 4144 C CG1 . ILE B 1 166 ? 10.223 43.800 38.072 1.000 32.142 0 166 ILE BBB CG1 1 ? +ATOM 4145 C CG2 . ILE B 1 166 ? 10.367 42.829 40.399 1.000 32.701 0 166 ILE BBB CG2 1 ? +ATOM 4146 C CD1 . ILE B 1 166 ? 8.904 44.522 38.242 1.000 32.678 0 166 ILE BBB CD1 1 ? +ATOM 4147 N N . LEU B 1 167 ? 12.762 40.457 40.242 1.000 37.538 0 167 LEU BBB N 1 ? +ATOM 4148 C CA . LEU B 1 167 ? 13.063 39.326 41.110 1.000 40.970 0 167 LEU BBB CA 1 ? +ATOM 4149 C C . LEU B 1 167 ? 12.590 39.612 42.535 1.000 47.122 0 167 LEU BBB C 1 ? +ATOM 4150 O O . LEU B 1 167 ? 12.010 40.662 42.815 1.000 47.839 0 167 LEU BBB O 1 ? +ATOM 4151 C CB . LEU B 1 167 ? 14.577 39.091 41.111 1.000 39.727 0 167 LEU BBB CB 1 ? +ATOM 4152 C CG . LEU B 1 167 ? 15.254 39.081 39.744 1.000 40.093 0 167 LEU BBB CG 1 ? +ATOM 4153 C CD1 . LEU B 1 167 ? 16.768 39.142 39.888 1.000 40.786 0 167 LEU BBB CD1 1 ? +ATOM 4154 C CD2 . LEU B 1 167 ? 14.849 37.852 38.947 1.000 41.272 0 167 LEU BBB CD2 1 ? +ATOM 4155 N N . ASP B 1 168 ? 12.847 38.635 43.415 1.000 55.470 0 168 ASP BBB N 1 ? +ATOM 4156 C CA . ASP B 1 168 ? 12.903 38.815 44.860 1.000 61.486 0 168 ASP BBB CA 1 ? +ATOM 4157 C C . ASP B 1 168 ? 12.059 40.010 45.294 1.000 65.928 0 168 ASP BBB C 1 ? +ATOM 4158 O O . ASP B 1 168 ? 12.568 41.124 45.406 1.000 70.060 0 168 ASP BBB O 1 ? +ATOM 4159 C CB . ASP B 1 168 ? 14.358 38.966 45.322 1.000 65.064 0 168 ASP BBB CB 1 ? +ATOM 4160 C CG . ASP B 1 168 ? 14.586 38.727 46.808 1.000 73.286 0 168 ASP BBB CG 1 ? +ATOM 4161 O OD1 . ASP B 1 168 ? 13.586 38.629 47.559 1.000 76.823 0 168 ASP BBB OD1 1 ? +ATOM 4162 O OD2 . ASP B 1 168 ? 15.770 38.621 47.208 1.000 76.576 0 168 ASP BBB OD2 1 ? +ATOM 4163 N N . PHE B 1 169 ? 10.778 39.748 45.581 1.000 68.211 0 169 PHE BBB N 1 ? +ATOM 4164 C CA . PHE B 1 169 ? 9.856 40.767 46.064 1.000 71.281 0 169 PHE BBB CA 1 ? +ATOM 4165 C C . PHE B 1 169 ? 10.266 41.180 47.479 1.000 79.670 0 169 PHE BBB C 1 ? +ATOM 4166 O O . PHE B 1 169 ? 11.404 40.954 47.890 1.000 83.485 0 169 PHE BBB O 1 ? +ATOM 4167 C CB . PHE B 1 169 ? 8.418 40.247 45.965 1.000 68.772 0 169 PHE BBB CB 1 ? +ATOM 4168 C CG . PHE B 1 169 ? 8.118 39.553 44.661 1.000 65.359 0 169 PHE BBB CG 1 ? +ATOM 4169 C CD1 . PHE B 1 169 ? 8.035 40.272 43.481 1.000 63.709 0 169 PHE BBB CD1 1 ? +ATOM 4170 C CD2 . PHE B 1 169 ? 7.990 38.174 44.602 1.000 65.020 0 169 PHE BBB CD2 1 ? +ATOM 4171 C CE1 . PHE B 1 169 ? 7.797 39.632 42.276 1.000 63.806 0 169 PHE BBB CE1 1 ? +ATOM 4172 C CE2 . PHE B 1 169 ? 7.751 37.535 43.396 1.000 65.753 0 169 PHE BBB CE2 1 ? +ATOM 4173 C CZ . PHE B 1 169 ? 7.654 38.265 42.236 1.000 65.621 0 169 PHE BBB CZ 1 ? +ATOM 4174 N N . GLY B 1 170 ? 9.344 41.808 48.217 1.000 83.943 0 170 GLY BBB N 1 ? +ATOM 4175 C CA . GLY B 1 170 ? 9.635 42.275 49.564 1.000 87.654 0 170 GLY BBB CA 1 ? +ATOM 4176 C C . GLY B 1 170 ? 9.639 41.141 50.586 1.000 90.837 0 170 GLY BBB C 1 ? +ATOM 4177 O O . GLY B 1 170 ? 8.617 40.491 50.798 1.000 92.146 0 170 GLY BBB O 1 ? +ATOM 4178 N N . LEU B 1 171 ? 10.806 40.903 51.198 1.000 95.345 0 171 LEU BBB N 1 ? +ATOM 4179 C CA . LEU B 1 171 ? 10.896 40.091 52.402 1.000 98.508 0 171 LEU BBB CA 1 ? +ATOM 4180 C C . LEU B 1 171 ? 11.028 41.020 53.614 1.000 101.198 0 171 LEU BBB C 1 ? +ATOM 4181 O O . LEU B 1 171 ? 10.701 40.553 54.724 1.000 101.115 0 171 LEU BBB O 1 ? +ATOM 4182 C CB . LEU B 1 171 ? 12.097 39.142 52.316 1.000 99.733 0 171 LEU BBB CB 1 ? +ATOM 4183 C CG . LEU B 1 171 ? 12.032 38.034 51.261 1.000 104.253 0 171 LEU BBB CG 1 ? +ATOM 4184 C CD1 . LEU B 1 171 ? 12.778 36.796 51.746 1.000 105.468 0 171 LEU BBB CD1 1 ? +ATOM 4185 C CD2 . LEU B 1 171 ? 10.600 37.672 50.881 1.000 101.247 0 171 LEU BBB CD2 1 ? +ATOM 4186 N N . ALA B 1 172 ? 11.705 42.165 53.394 0.000 101.830 0 172 ALA BBB N 1 ? +ATOM 4187 C CA . ALA B 1 172 ? 11.722 43.249 54.362 0.000 100.480 0 172 ALA BBB CA 1 ? +ATOM 4188 C C . ALA B 1 172 ? 10.371 43.959 54.343 0.000 99.050 0 172 ALA BBB C 1 ? +ATOM 4189 O O . ALA B 1 172 ? 10.084 44.741 53.438 0.000 98.880 0 172 ALA BBB O 1 ? +ATOM 4190 C CB . ALA B 1 172 ? 12.852 44.200 54.050 0.000 100.480 0 172 ALA BBB CB 1 ? +ATOM 4191 N N . ARG B 1 173 ? 9.552 43.671 55.359 0.000 97.470 0 173 ARG BBB N 1 ? +ATOM 4192 C CA . ARG B 1 173 ? 8.182 44.148 55.420 0.000 96.220 0 173 ARG BBB CA 1 ? +ATOM 4193 C C . ARG B 1 173 ? 8.163 45.651 55.687 0.000 95.000 0 173 ARG BBB C 1 ? +ATOM 4194 O O . ARG B 1 173 ? 7.665 46.425 54.873 0.000 94.180 0 173 ARG BBB O 1 ? +ATOM 4195 C CB . ARG B 1 173 ? 7.427 43.400 56.522 0.000 96.170 0 173 ARG BBB CB 1 ? +ATOM 4196 C CG . ARG B 1 173 ? 7.377 41.892 56.326 0.000 96.140 0 173 ARG BBB CG 1 ? +ATOM 4197 C CD . ARG B 1 173 ? 7.317 41.155 57.650 0.000 96.100 0 173 ARG BBB CD 1 ? +ATOM 4198 N NE . ARG B 1 173 ? 8.582 41.243 58.366 0.000 96.070 0 173 ARG BBB NE 1 ? +ATOM 4199 C CZ . ARG B 1 173 ? 9.700 40.631 57.992 0.000 96.030 0 173 ARG BBB CZ 1 ? +ATOM 4200 N NH1 . ARG B 1 173 ? 10.821 40.831 58.663 0.000 96.010 0 173 ARG BBB NH1 1 ? +ATOM 4201 N NH2 . ARG B 1 173 ? 9.696 39.830 56.940 0.000 96.020 0 173 ARG BBB NH2 1 ? +ATOM 4202 N N . HIS B 1 174 ? 8.704 46.046 56.842 0.000 94.010 0 174 HIS BBB N 1 ? +ATOM 4203 C CA . HIS B 1 174 ? 8.618 47.423 57.300 0.000 93.330 0 174 HIS BBB CA 1 ? +ATOM 4204 C C . HIS B 1 174 ? 9.952 47.851 57.906 0.000 92.640 0 174 HIS BBB C 1 ? +ATOM 4205 O O . HIS B 1 174 ? 10.350 47.361 58.960 0.000 92.630 0 174 HIS BBB O 1 ? +ATOM 4206 C CB . HIS B 1 174 ? 7.445 47.578 58.275 0.000 93.260 0 174 HIS BBB CB 1 ? +ATOM 4207 C CG . HIS B 1 174 ? 7.236 46.388 59.152 0.000 93.190 0 174 HIS BBB CG 1 ? +ATOM 4208 N ND1 . HIS B 1 174 ? 6.074 45.646 59.126 0.000 93.130 0 174 HIS BBB ND1 1 ? +ATOM 4209 C CD2 . HIS B 1 174 ? 8.027 45.804 60.062 0.000 93.140 0 174 HIS BBB CD2 1 ? +ATOM 4210 C CE1 . HIS B 1 174 ? 6.169 44.653 59.999 0.000 93.100 0 174 HIS BBB CE1 1 ? +ATOM 4211 N NE2 . HIS B 1 174 ? 7.347 44.730 60.579 0.000 93.100 0 174 HIS BBB NE2 1 ? +ATOM 4212 N N . THR B 1 175 ? 10.629 48.775 57.216 0.000 91.840 0 175 THR BBB N 1 ? +ATOM 4213 C CA . THR B 1 175 ? 11.887 49.331 57.684 0.000 91.210 0 175 THR BBB CA 1 ? +ATOM 4214 C C . THR B 1 175 ? 12.509 48.392 58.714 0.000 90.780 0 175 THR BBB C 1 ? +ATOM 4215 O O . THR B 1 175 ? 13.238 47.469 58.360 0.000 90.780 0 175 THR BBB O 1 ? +ATOM 4216 C CB . THR B 1 175 ? 11.681 50.735 58.267 0.000 91.040 0 175 THR BBB CB 1 ? +ATOM 4217 O OG1 . THR B 1 175 ? 10.987 51.518 57.295 0.000 90.840 0 175 THR BBB OG1 1 ? +ATOM 4218 C CG2 . THR B 1 175 ? 12.979 51.414 58.645 0.000 90.970 0 175 THR BBB CG2 1 ? +ATOM 4219 N N . ASP B 1 176 ? 12.208 48.647 59.992 0.000 90.300 0 176 ASP BBB N 1 ? +ATOM 4220 C CA . ASP B 1 176 ? 12.750 47.860 61.086 0.000 89.890 0 176 ASP BBB CA 1 ? +ATOM 4221 C C . ASP B 1 176 ? 12.445 46.385 60.842 0.000 89.630 0 176 ASP BBB C 1 ? +ATOM 4222 O O . ASP B 1 176 ? 11.422 45.874 61.292 0.000 89.620 0 176 ASP BBB O 1 ? +ATOM 4223 C CB . ASP B 1 176 ? 12.191 48.327 62.432 0.000 89.770 0 176 ASP BBB CB 1 ? +ATOM 4224 C CG . ASP B 1 176 ? 10.676 48.267 62.519 0.000 89.710 0 176 ASP BBB CG 1 ? +ATOM 4225 O OD1 . ASP B 1 176 ? 10.016 48.947 61.707 0.000 89.640 0 176 ASP BBB OD1 1 ? +ATOM 4226 O OD2 . ASP B 1 176 ? 10.168 47.542 63.397 0.000 89.640 0 176 ASP BBB OD2 1 ? +ATOM 4227 N N . ASP B 1 177 ? 13.350 45.712 60.123 0.000 89.360 0 177 ASP BBB N 1 ? +ATOM 4228 C CA . ASP B 1 177 ? 13.210 44.295 59.836 0.000 89.160 0 177 ASP BBB CA 1 ? +ATOM 4229 C C . ASP B 1 177 ? 14.573 43.728 59.450 0.000 88.990 0 177 ASP BBB C 1 ? +ATOM 4230 O O . ASP B 1 177 ? 15.578 44.028 60.090 0.000 88.940 0 177 ASP BBB O 1 ? +ATOM 4231 C CB . ASP B 1 177 ? 12.167 44.052 58.742 0.000 89.170 0 177 ASP BBB CB 1 ? +ATOM 4232 C CG . ASP B 1 177 ? 12.468 44.770 57.438 0.000 89.180 0 177 ASP BBB CG 1 ? +ATOM 4233 O OD1 . ASP B 1 177 ? 13.501 45.467 57.378 0.000 89.220 0 177 ASP BBB OD1 1 ? +ATOM 4234 O OD2 . ASP B 1 177 ? 11.667 44.627 56.493 0.000 89.190 0 177 ASP BBB OD2 1 ? +ATOM 4235 N N . GLU B 1 178 ? 14.590 42.908 58.394 0.000 88.840 0 178 GLU BBB N 1 ? +ATOM 4236 C CA . GLU B 1 178 ? 15.809 42.256 57.948 0.000 88.710 0 178 GLU BBB CA 1 ? +ATOM 4237 C C . GLU B 1 178 ? 16.497 43.133 56.905 0.000 88.690 0 178 GLU BBB C 1 ? +ATOM 4238 O O . GLU B 1 178 ? 16.457 42.834 55.713 0.000 88.710 0 178 GLU BBB O 1 ? +ATOM 4239 C CB . GLU B 1 178 ? 15.496 40.874 57.373 0.000 88.620 0 178 GLU BBB CB 1 ? +ATOM 4240 C CG . GLU B 1 178 ? 16.722 39.993 57.213 0.000 88.560 0 178 GLU BBB CG 1 ? +ATOM 4241 C CD . GLU B 1 178 ? 17.866 40.629 56.442 0.000 88.510 0 178 GLU BBB CD 1 ? +ATOM 4242 O OE1 . GLU B 1 178 ? 18.962 40.767 57.021 0.000 88.430 0 178 GLU BBB OE1 1 ? +ATOM 4243 O OE2 . GLU B 1 178 ? 17.658 40.986 55.265 0.000 88.520 0 178 GLU BBB OE2 1 ? +ATOM 4244 N N . MET B 1 179 ? 17.126 44.217 57.371 0.000 88.650 0 179 MET BBB N 1 ? +ATOM 4245 C CA . MET B 1 179 ? 17.849 45.122 56.494 0.000 88.620 0 179 MET BBB CA 1 ? +ATOM 4246 C C . MET B 1 179 ? 19.350 44.909 56.660 0.000 88.670 0 179 MET BBB C 1 ? +ATOM 4247 O O . MET B 1 179 ? 19.948 45.390 57.620 0.000 88.700 0 179 MET BBB O 1 ? +ATOM 4248 C CB . MET B 1 179 ? 17.517 46.585 56.804 0.000 88.530 0 179 MET BBB CB 1 ? +ATOM 4249 C CG . MET B 1 179 ? 16.646 47.245 55.753 0.000 88.460 0 179 MET BBB CG 1 ? +ATOM 4250 S SD . MET B 1 179 ? 16.714 49.052 55.843 0.000 88.390 0 179 MET BBB SD 1 ? +ATOM 4251 C CE . MET B 1 179 ? 18.182 49.370 54.865 0.000 88.360 0 179 MET BBB CE 1 ? +ATOM 4252 N N . THR B 1 180 ? 19.946 44.183 55.709 0.000 88.770 0 180 THR BBB N 1 ? +ATOM 4253 C CA . THR B 1 180 ? 21.390 44.052 55.634 0.000 88.860 0 180 THR BBB CA 1 ? +ATOM 4254 C C . THR B 1 180 ? 21.938 45.175 54.758 0.000 89.010 0 180 THR BBB C 1 ? +ATOM 4255 O O . THR B 1 180 ? 21.198 45.779 53.983 0.000 89.010 0 180 THR BBB O 1 ? +ATOM 4256 C CB . THR B 1 180 ? 21.799 42.670 55.111 0.000 88.810 0 180 THR BBB CB 1 ? +ATOM 4257 O OG1 . THR B 1 180 ? 21.114 42.443 53.878 0.000 88.780 0 180 THR BBB OG1 1 ? +ATOM 4258 C CG2 . THR B 1 180 ? 21.483 41.555 56.084 0.000 88.790 0 180 THR BBB CG2 1 ? +ATOM 4259 N N . GLY B 1 181 ? 23.239 45.446 54.892 0.000 89.210 0 181 GLY BBB N 1 ? +ATOM 4260 C CA . GLY B 1 181 ? 23.872 46.536 54.169 0.000 89.370 0 181 GLY BBB CA 1 ? +ATOM 4261 C C . GLY B 1 181 ? 23.102 47.843 54.344 0.000 89.570 0 181 GLY BBB C 1 ? +ATOM 4262 O O . GLY B 1 181 ? 22.077 48.057 53.701 0.000 89.650 0 181 GLY BBB O 1 ? +ATOM 4263 N N . TYR B 1 182 ? 23.610 48.706 55.230 0.000 89.760 0 182 TYR BBB N 1 ? +ATOM 4264 C CA . TYR B 1 182 ? 23.001 49.999 55.494 0.000 89.920 0 182 TYR BBB CA 1 ? +ATOM 4265 C C . TYR B 1 182 ? 23.829 51.107 54.849 0.000 90.280 0 182 TYR BBB C 1 ? +ATOM 4266 O O . TYR B 1 182 ? 24.002 52.174 55.435 0.000 90.270 0 182 TYR BBB O 1 ? +ATOM 4267 C CB . TYR B 1 182 ? 22.872 50.237 57.001 0.000 89.790 0 182 TYR BBB CB 1 ? +ATOM 4268 C CG . TYR B 1 182 ? 21.519 49.922 57.588 0.000 89.650 0 182 TYR BBB CG 1 ? +ATOM 4269 C CD1 . TYR B 1 182 ? 21.349 48.881 58.485 0.000 89.630 0 182 TYR BBB CD1 1 ? +ATOM 4270 C CD2 . TYR B 1 182 ? 20.408 50.686 57.268 0.000 89.570 0 182 TYR BBB CD2 1 ? +ATOM 4271 C CE1 . TYR B 1 182 ? 20.109 48.595 59.035 0.000 89.600 0 182 TYR BBB CE1 1 ? +ATOM 4272 C CE2 . TYR B 1 182 ? 19.163 50.416 57.809 0.000 89.570 0 182 TYR BBB CE2 1 ? +ATOM 4273 C CZ . TYR B 1 182 ? 19.012 49.366 58.696 0.000 89.590 0 182 TYR BBB CZ 1 ? +ATOM 4274 O OH . TYR B 1 182 ? 17.779 49.089 59.237 0.000 89.570 0 182 TYR BBB OH 1 ? +ATOM 4275 N N . VAL B 1 183 ? 24.336 50.844 53.640 0.000 90.720 0 183 VAL BBB N 1 ? +ATOM 4276 C CA . VAL B 1 183 ? 25.150 51.818 52.931 0.000 91.080 0 183 VAL BBB CA 1 ? +ATOM 4277 C C . VAL B 1 183 ? 24.541 52.098 51.558 0.000 91.520 0 183 VAL BBB C 1 ? +ATOM 4278 O O . VAL B 1 183 ? 24.072 53.205 51.305 0.000 91.330 0 183 VAL BBB O 1 ? +ATOM 4279 C CB . VAL B 1 183 ? 26.620 51.364 52.828 0.000 91.020 0 183 VAL BBB CB 1 ? +ATOM 4280 C CG1 . VAL B 1 183 ? 27.491 52.034 53.879 0.000 91.000 0 183 VAL BBB CG1 1 ? +ATOM 4281 C CG2 . VAL B 1 183 ? 26.761 49.850 52.900 0.000 91.010 0 183 VAL BBB CG2 1 ? +ATOM 4282 N N . ALA B 1 184 ? 24.565 51.151 50.714 1.000 98.183 0 184 ALA BBB N 1 ? +ATOM 4283 C CA . ALA B 1 184 ? 24.173 51.258 49.286 1.000 97.330 0 184 ALA BBB CA 1 ? +ATOM 4284 C C . ALA B 1 184 ? 22.741 50.773 49.043 1.000 93.485 0 184 ALA BBB C 1 ? +ATOM 4285 O O . ALA B 1 184 ? 22.194 51.010 47.966 1.000 87.393 0 184 ALA BBB O 1 ? +ATOM 4286 C CB . ALA B 1 184 ? 25.155 50.498 48.425 1.000 98.121 0 184 ALA BBB CB 1 ? +ATOM 4287 N N . THR B 1 185 ? 22.146 50.085 50.027 1.000 91.950 0 185 THR BBB N 1 ? +ATOM 4288 C CA . THR B 1 185 ? 20.770 49.623 49.932 1.000 91.409 0 185 THR BBB CA 1 ? +ATOM 4289 C C . THR B 1 185 ? 19.809 50.811 49.940 1.000 85.153 0 185 THR BBB C 1 ? +ATOM 4290 O O . THR B 1 185 ? 18.822 50.813 49.204 1.000 90.525 0 185 THR BBB O 1 ? +ATOM 4291 C CB . THR B 1 185 ? 20.420 48.672 51.086 1.000 97.452 0 185 THR BBB CB 1 ? +ATOM 4292 O OG1 . THR B 1 185 ? 21.437 47.675 51.201 1.000 101.200 0 185 THR BBB OG1 1 ? +ATOM 4293 C CG2 . THR B 1 185 ? 19.071 48.008 50.908 1.000 96.313 0 185 THR BBB CG2 1 ? +ATOM 4294 N N . ARG B 1 186 ? 20.124 51.817 50.768 1.000 73.756 0 186 ARG BBB N 1 ? +ATOM 4295 C CA . ARG B 1 186 ? 19.206 52.899 51.085 1.000 67.433 0 186 ARG BBB CA 1 ? +ATOM 4296 C C . ARG B 1 186 ? 19.076 53.889 49.925 1.000 57.936 0 186 ARG BBB C 1 ? +ATOM 4297 O O . ARG B 1 186 ? 18.217 54.766 49.966 1.000 56.679 0 186 ARG BBB O 1 ? +ATOM 4298 C CB . ARG B 1 186 ? 19.701 53.623 52.340 1.000 74.132 0 186 ARG BBB CB 1 ? +ATOM 4299 C CG . ARG B 1 186 ? 20.882 54.556 52.099 1.000 78.576 0 186 ARG BBB CG 1 ? +ATOM 4300 C CD . ARG B 1 186 ? 21.541 55.017 53.385 1.000 82.447 0 186 ARG BBB CD 1 ? +ATOM 4301 N NE . ARG B 1 186 ? 20.549 55.152 54.444 1.000 85.624 0 186 ARG BBB NE 1 ? +ATOM 4302 C CZ . ARG B 1 186 ? 20.600 54.549 55.628 1.000 88.064 0 186 ARG BBB CZ 1 ? +ATOM 4303 N NH1 . ARG B 1 186 ? 21.726 54.005 56.059 1.000 89.449 0 186 ARG BBB NH1 1 ? +ATOM 4304 N NH2 . ARG B 1 186 ? 19.529 54.538 56.405 1.000 89.225 0 186 ARG BBB NH2 1 ? +ATOM 4305 N N . TRP B 1 187 ? 19.923 53.739 48.900 1.000 50.640 0 187 TRP BBB N 1 ? +ATOM 4306 C CA . TRP B 1 187 ? 20.023 54.675 47.790 1.000 46.992 0 187 TRP BBB CA 1 ? +ATOM 4307 C C . TRP B 1 187 ? 18.740 54.763 46.962 1.000 43.326 0 187 TRP BBB C 1 ? +ATOM 4308 O O . TRP B 1 187 ? 18.545 55.747 46.251 1.000 41.964 0 187 TRP BBB O 1 ? +ATOM 4309 C CB . TRP B 1 187 ? 21.200 54.278 46.894 1.000 47.411 0 187 TRP BBB CB 1 ? +ATOM 4310 C CG . TRP B 1 187 ? 22.552 54.487 47.502 1.000 49.004 0 187 TRP BBB CG 1 ? +ATOM 4311 C CD1 . TRP B 1 187 ? 22.848 55.087 48.691 1.000 49.571 0 187 TRP BBB CD1 1 ? +ATOM 4312 C CD2 . TRP B 1 187 ? 23.809 54.079 46.934 1.000 49.950 0 187 TRP BBB CD2 1 ? +ATOM 4313 N NE1 . TRP B 1 187 ? 24.201 55.093 48.895 1.000 51.611 0 187 TRP BBB NE1 1 ? +ATOM 4314 C CE2 . TRP B 1 187 ? 24.818 54.486 47.833 1.000 51.018 0 187 TRP BBB CE2 1 ? +ATOM 4315 C CE3 . TRP B 1 187 ? 24.180 53.423 45.752 1.000 49.800 0 187 TRP BBB CE3 1 ? +ATOM 4316 C CZ2 . TRP B 1 187 ? 26.169 54.248 47.587 1.000 51.718 0 187 TRP BBB CZ2 1 ? +ATOM 4317 C CZ3 . TRP B 1 187 ? 25.516 53.190 45.510 1.000 50.776 0 187 TRP BBB CZ3 1 ? +ATOM 4318 C CH2 . TRP B 1 187 ? 26.495 53.598 46.418 1.000 51.817 0 187 TRP BBB CH2 1 ? +ATOM 4319 N N . TYR B 1 188 ? 17.888 53.736 47.035 1.000 41.456 0 188 TYR BBB N 1 ? +ATOM 4320 C CA . TYR B 1 188 ? 16.731 53.615 46.160 1.000 39.929 0 188 TYR BBB CA 1 ? +ATOM 4321 C C . TYR B 1 188 ? 15.437 53.594 46.978 1.000 39.477 0 188 TYR BBB C 1 ? +ATOM 4322 O O . TYR B 1 188 ? 14.353 53.393 46.429 1.000 37.393 0 188 TYR BBB O 1 ? +ATOM 4323 C CB . TYR B 1 188 ? 16.899 52.354 45.305 1.000 38.520 0 188 TYR BBB CB 1 ? +ATOM 4324 C CG . TYR B 1 188 ? 18.181 52.322 44.513 1.000 38.482 0 188 TYR BBB CG 1 ? +ATOM 4325 C CD1 . TYR B 1 188 ? 18.273 52.961 43.288 1.000 38.161 0 188 TYR BBB CD1 1 ? +ATOM 4326 C CD2 . TYR B 1 188 ? 19.320 51.697 45.003 1.000 39.523 0 188 TYR BBB CD2 1 ? +ATOM 4327 C CE1 . TYR B 1 188 ? 19.449 52.963 42.556 1.000 38.185 0 188 TYR BBB CE1 1 ? +ATOM 4328 C CE2 . TYR B 1 188 ? 20.507 51.688 44.284 1.000 39.348 0 188 TYR BBB CE2 1 ? +ATOM 4329 C CZ . TYR B 1 188 ? 20.572 52.327 43.056 1.000 39.402 0 188 TYR BBB CZ 1 ? +ATOM 4330 O OH . TYR B 1 188 ? 21.731 52.348 42.319 1.000 40.339 0 188 TYR BBB OH 1 ? +ATOM 4331 N N . ARG B 1 189 ? 15.562 53.836 48.286 1.000 40.843 0 189 ARG BBB N 1 ? +ATOM 4332 C CA . ARG B 1 189 ? 14.465 53.680 49.221 1.000 43.810 0 189 ARG BBB CA 1 ? +ATOM 4333 C C . ARG B 1 189 ? 13.713 55.003 49.345 1.000 42.853 0 189 ARG BBB C 1 ? +ATOM 4334 O O . ARG B 1 189 ? 14.326 56.065 49.414 1.000 43.241 0 189 ARG BBB O 1 ? +ATOM 4335 C CB . ARG B 1 189 ? 15.015 53.216 50.574 1.000 49.284 0 189 ARG BBB CB 1 ? +ATOM 4336 C CG . ARG B 1 189 ? 13.955 52.678 51.526 1.000 53.953 0 189 ARG BBB CG 1 ? +ATOM 4337 C CD . ARG B 1 189 ? 14.479 51.612 52.478 1.000 59.728 0 189 ARG BBB CD 1 ? +ATOM 4338 N NE . ARG B 1 189 ? 13.408 50.696 52.876 1.000 64.237 0 189 ARG BBB NE 1 ? +ATOM 4339 C CZ . ARG B 1 189 ? 13.222 49.463 52.398 1.000 65.598 0 189 ARG BBB CZ 1 ? +ATOM 4340 N NH1 . ARG B 1 189 ? 14.086 48.923 51.554 1.000 66.105 0 189 ARG BBB NH1 1 ? +ATOM 4341 N NH2 . ARG B 1 189 ? 12.158 48.767 52.770 1.000 66.077 0 189 ARG BBB NH2 1 ? +ATOM 4342 N N . ALA B 1 190 ? 12.379 54.919 49.389 1.000 42.590 0 190 ALA BBB N 1 ? +ATOM 4343 C CA . ALA B 1 190 ? 11.531 56.098 49.420 1.000 41.791 0 190 ALA BBB CA 1 ? +ATOM 4344 C C . ALA B 1 190 ? 11.665 56.780 50.781 1.000 43.385 0 190 ALA BBB C 1 ? +ATOM 4345 O O . ALA B 1 190 ? 11.769 56.111 51.801 1.000 43.312 0 190 ALA BBB O 1 ? +ATOM 4346 C CB . ALA B 1 190 ? 10.107 55.703 49.120 1.000 39.983 0 190 ALA BBB CB 1 ? +ATOM 4347 N N . PRO B 1 191 ? 11.708 58.129 50.840 1.000 45.513 0 191 PRO BBB N 1 ? +ATOM 4348 C CA . PRO B 1 191 ? 11.878 58.847 52.106 1.000 47.234 0 191 PRO BBB CA 1 ? +ATOM 4349 C C . PRO B 1 191 ? 10.864 58.504 53.194 1.000 49.020 0 191 PRO BBB C 1 ? +ATOM 4350 O O . PRO B 1 191 ? 11.218 58.413 54.368 1.000 48.389 0 191 PRO BBB O 1 ? +ATOM 4351 C CB . PRO B 1 191 ? 11.686 60.312 51.704 1.000 48.003 0 191 PRO BBB CB 1 ? +ATOM 4352 C CG . PRO B 1 191 ? 12.114 60.354 50.262 1.000 47.639 0 191 PRO BBB CG 1 ? +ATOM 4353 C CD . PRO B 1 191 ? 11.646 59.036 49.685 1.000 45.792 0 191 PRO BBB CD 1 ? +ATOM 4354 N N . GLU B 1 192 ? 9.606 58.302 52.792 1.000 50.635 0 192 GLU BBB N 1 ? +ATOM 4355 C CA . GLU B 1 192 ? 8.522 58.130 53.746 1.000 53.117 0 192 GLU BBB CA 1 ? +ATOM 4356 C C . GLU B 1 192 ? 8.643 56.804 54.497 1.000 53.960 0 192 GLU BBB C 1 ? +ATOM 4357 O O . GLU B 1 192 ? 8.022 56.654 55.542 1.000 55.311 0 192 GLU BBB O 1 ? +ATOM 4358 C CB . GLU B 1 192 ? 7.153 58.236 53.067 1.000 52.645 0 192 GLU BBB CB 1 ? +ATOM 4359 C CG . GLU B 1 192 ? 6.898 57.174 52.012 1.000 52.414 0 192 GLU BBB CG 1 ? +ATOM 4360 C CD . GLU B 1 192 ? 7.260 57.581 50.594 1.000 52.019 0 192 GLU BBB CD 1 ? +ATOM 4361 O OE1 . GLU B 1 192 ? 8.298 58.253 50.418 1.000 51.326 0 192 GLU BBB OE1 1 ? +ATOM 4362 O OE2 . GLU B 1 192 ? 6.510 57.204 49.667 1.000 54.641 0 192 GLU BBB OE2 1 ? +ATOM 4363 N N . ILE B 1 193 ? 9.414 55.846 53.971 1.000 56.585 0 193 ILE BBB N 1 ? +ATOM 4364 C CA . ILE B 1 193 ? 9.649 54.594 54.677 1.000 62.376 0 193 ILE BBB CA 1 ? +ATOM 4365 C C . ILE B 1 193 ? 11.001 54.634 55.390 1.000 66.191 0 193 ILE BBB C 1 ? +ATOM 4366 O O . ILE B 1 193 ? 11.158 54.004 56.433 1.000 73.394 0 193 ILE BBB O 1 ? +ATOM 4367 C CB . ILE B 1 193 ? 9.516 53.366 53.752 1.000 64.316 0 193 ILE BBB CB 1 ? +ATOM 4368 C CG1 . ILE B 1 193 ? 10.463 53.422 52.552 1.000 66.347 0 193 ILE BBB CG1 1 ? +ATOM 4369 C CG2 . ILE B 1 193 ? 8.068 53.187 53.317 1.000 64.790 0 193 ILE BBB CG2 1 ? +ATOM 4370 C CD1 . ILE B 1 193 ? 10.435 52.175 51.700 1.000 68.603 0 193 ILE BBB CD1 1 ? +ATOM 4371 N N . MET B 1 194 ? 11.967 55.379 54.844 1.000 65.885 0 194 MET BBB N 1 ? +ATOM 4372 C CA . MET B 1 194 ? 13.222 55.624 55.542 1.000 71.896 0 194 MET BBB CA 1 ? +ATOM 4373 C C . MET B 1 194 ? 12.986 56.361 56.860 1.000 71.302 0 194 MET BBB C 1 ? +ATOM 4374 O O . MET B 1 194 ? 13.660 56.086 57.846 1.000 69.935 0 194 MET BBB O 1 ? +ATOM 4375 C CB . MET B 1 194 ? 14.176 56.478 54.705 1.000 76.117 0 194 MET BBB CB 1 ? +ATOM 4376 C CG . MET B 1 194 ? 15.374 55.721 54.185 1.000 80.012 0 194 MET BBB CG 1 ? +ATOM 4377 S SD . MET B 1 194 ? 16.747 56.834 53.808 1.000 91.927 0 194 MET BBB SD 1 ? +ATOM 4378 C CE . MET B 1 194 ? 15.893 58.234 53.082 1.000 89.715 0 194 MET BBB CE 1 ? +ATOM 4379 N N . LEU B 1 195 ? 12.058 57.325 56.846 1.000 71.244 0 195 LEU BBB N 1 ? +ATOM 4380 C CA . LEU B 1 195 ? 11.823 58.207 57.978 1.000 71.522 0 195 LEU BBB CA 1 ? +ATOM 4381 C C . LEU B 1 195 ? 10.596 57.770 58.781 1.000 75.252 0 195 LEU BBB C 1 ? +ATOM 4382 O O . LEU B 1 195 ? 10.286 58.384 59.801 1.000 78.423 0 195 LEU BBB O 1 ? +ATOM 4383 C CB . LEU B 1 195 ? 11.645 59.628 57.437 1.000 70.730 0 195 LEU BBB CB 1 ? +ATOM 4384 C CG . LEU B 1 195 ? 12.862 60.225 56.731 1.000 70.774 0 195 LEU BBB CG 1 ? +ATOM 4385 C CD1 . LEU B 1 195 ? 12.527 61.578 56.132 1.000 70.992 0 195 LEU BBB CD1 1 ? +ATOM 4386 C CD2 . LEU B 1 195 ? 14.043 60.355 57.683 1.000 72.870 0 195 LEU BBB CD2 1 ? +ATOM 4387 N N . ASN B 1 196 ? 9.904 56.719 58.322 1.000 77.165 0 196 ASN BBB N 1 ? +ATOM 4388 C CA . ASN B 1 196 ? 8.747 56.170 59.014 1.000 82.767 0 196 ASN BBB CA 1 ? +ATOM 4389 C C . ASN B 1 196 ? 7.707 57.263 59.267 1.000 84.915 0 196 ASN BBB C 1 ? +ATOM 4390 O O . ASN B 1 196 ? 7.491 57.676 60.406 1.000 86.301 0 196 ASN BBB O 1 ? +ATOM 4391 C CB . ASN B 1 196 ? 9.127 55.465 60.324 1.000 87.496 0 196 ASN BBB CB 1 ? +ATOM 4392 C CG . ASN B 1 196 ? 9.958 54.214 60.123 1.000 89.179 0 196 ASN BBB CG 1 ? +ATOM 4393 O OD1 . ASN B 1 196 ? 9.463 53.101 60.291 1.000 85.407 0 196 ASN BBB OD1 1 ? +ATOM 4394 N ND2 . ASN B 1 196 ? 11.221 54.384 59.766 1.000 91.102 0 196 ASN BBB ND2 1 ? +ATOM 4395 N N . TRP B 1 197 ? 7.076 57.733 58.185 1.000 85.756 0 197 TRP BBB N 1 ? +ATOM 4396 C CA . TRP B 1 197 ? 5.831 58.481 58.276 1.000 86.331 0 197 TRP BBB CA 1 ? +ATOM 4397 C C . TRP B 1 197 ? 4.681 57.481 58.195 1.000 90.815 0 197 TRP BBB C 1 ? +ATOM 4398 O O . TRP B 1 197 ? 4.907 56.299 57.943 1.000 92.136 0 197 TRP BBB O 1 ? +ATOM 4399 C CB . TRP B 1 197 ? 5.728 59.533 57.161 1.000 83.047 0 197 TRP BBB CB 1 ? +ATOM 4400 C CG . TRP B 1 197 ? 6.935 60.403 56.980 1.000 80.884 0 197 TRP BBB CG 1 ? +ATOM 4401 C CD1 . TRP B 1 197 ? 7.984 60.561 57.838 1.000 80.867 0 197 TRP BBB CD1 1 ? +ATOM 4402 C CD2 . TRP B 1 197 ? 7.227 61.231 55.840 1.000 80.533 0 197 TRP BBB CD2 1 ? +ATOM 4403 N NE1 . TRP B 1 197 ? 8.899 61.435 57.317 1.000 80.411 0 197 TRP BBB NE1 1 ? +ATOM 4404 C CE2 . TRP B 1 197 ? 8.465 61.860 56.090 1.000 80.763 0 197 TRP BBB CE2 1 ? +ATOM 4405 C CE3 . TRP B 1 197 ? 6.567 61.503 54.635 1.000 80.479 0 197 TRP BBB CE3 1 ? +ATOM 4406 C CZ2 . TRP B 1 197 ? 9.051 62.740 55.180 1.000 81.055 0 197 TRP BBB CZ2 1 ? +ATOM 4407 C CZ3 . TRP B 1 197 ? 7.146 62.373 53.737 1.000 79.633 0 197 TRP BBB CZ3 1 ? +ATOM 4408 C CH2 . TRP B 1 197 ? 8.372 62.983 54.008 1.000 79.639 0 197 TRP BBB CH2 1 ? +ATOM 4409 N N . MET B 1 198 ? 3.447 57.956 58.391 1.000 98.728 0 198 MET BBB N 1 ? +ATOM 4410 C CA . MET B 1 198 ? 2.277 57.125 58.142 1.000 104.671 0 198 MET BBB CA 1 ? +ATOM 4411 C C . MET B 1 198 ? 1.937 57.176 56.654 1.000 98.222 0 198 MET BBB C 1 ? +ATOM 4412 O O . MET B 1 198 ? 1.301 56.262 56.131 1.000 102.342 0 198 MET BBB O 1 ? +ATOM 4413 C CB . MET B 1 198 ? 1.061 57.583 58.957 1.000 114.115 0 198 MET BBB CB 1 ? +ATOM 4414 C CG . MET B 1 198 ? 0.504 58.948 58.563 1.000 122.724 0 198 MET BBB CG 1 ? +ATOM 4415 S SD . MET B 1 198 ? -0.545 58.898 57.077 1.000 131.584 0 198 MET BBB SD 1 ? +ATOM 4416 C CE . MET B 1 198 ? -2.018 58.113 57.730 1.000 130.990 0 198 MET BBB CE 1 ? +ATOM 4417 N N . HIS B 1 199 ? 2.371 58.257 55.993 1.000 92.152 0 199 HIS BBB N 1 ? +ATOM 4418 C CA . HIS B 1 199 ? 1.990 58.562 54.624 1.000 87.383 0 199 HIS BBB CA 1 ? +ATOM 4419 C C . HIS B 1 199 ? 2.773 57.667 53.664 1.000 82.393 0 199 HIS BBB C 1 ? +ATOM 4420 O O . HIS B 1 199 ? 3.971 57.864 53.472 1.000 83.240 0 199 HIS BBB O 1 ? +ATOM 4421 C CB . HIS B 1 199 ? 2.212 60.057 54.360 1.000 87.896 0 199 HIS BBB CB 1 ? +ATOM 4422 C CG . HIS B 1 199 ? 1.385 60.577 53.239 1.000 89.606 0 199 HIS BBB CG 1 ? +ATOM 4423 N ND1 . HIS B 1 199 ? 0.026 60.354 53.221 1.000 92.680 0 199 HIS BBB ND1 1 ? +ATOM 4424 C CD2 . HIS B 1 199 ? 1.670 61.262 52.124 1.000 86.342 0 199 HIS BBB CD2 1 ? +ATOM 4425 C CE1 . HIS B 1 199 ? -0.485 60.897 52.130 1.000 91.329 0 199 HIS BBB CE1 1 ? +ATOM 4426 N NE2 . HIS B 1 199 ? 0.494 61.455 51.449 1.000 87.538 0 199 HIS BBB NE2 1 ? +ATOM 4427 N N . TYR B 1 200 ? 2.089 56.689 53.053 1.000 75.692 0 200 TYR BBB N 1 ? +ATOM 4428 C CA . TYR B 1 200 ? 2.771 55.595 52.376 1.000 69.987 0 200 TYR BBB CA 1 ? +ATOM 4429 C C . TYR B 1 200 ? 1.762 54.730 51.619 1.000 62.662 0 200 TYR BBB C 1 ? +ATOM 4430 O O . TYR B 1 200 ? 0.688 54.426 52.133 1.000 66.410 0 200 TYR BBB O 1 ? +ATOM 4431 C CB . TYR B 1 200 ? 3.626 54.846 53.409 1.000 72.959 0 200 TYR BBB CB 1 ? +ATOM 4432 C CG . TYR B 1 200 ? 3.486 53.348 53.483 1.000 72.416 0 200 TYR BBB CG 1 ? +ATOM 4433 C CD1 . TYR B 1 200 ? 3.836 52.524 52.425 1.000 72.894 0 200 TYR BBB CD1 1 ? +ATOM 4434 C CD2 . TYR B 1 200 ? 3.032 52.750 54.649 1.000 75.234 0 200 TYR BBB CD2 1 ? +ATOM 4435 C CE1 . TYR B 1 200 ? 3.716 51.146 52.515 1.000 74.352 0 200 TYR BBB CE1 1 ? +ATOM 4436 C CE2 . TYR B 1 200 ? 2.907 51.376 54.757 1.000 75.546 0 200 TYR BBB CE2 1 ? +ATOM 4437 C CZ . TYR B 1 200 ? 3.251 50.572 53.687 1.000 76.059 0 200 TYR BBB CZ 1 ? +ATOM 4438 O OH . TYR B 1 200 ? 3.115 49.216 53.826 1.000 80.265 0 200 TYR BBB OH 1 ? +ATOM 4439 N N . ASN B 1 201 ? 2.129 54.351 50.388 1.000 53.797 0 201 ASN BBB N 1 ? +ATOM 4440 C CA . ASN B 1 201 ? 1.315 53.479 49.554 1.000 48.021 0 201 ASN BBB CA 1 ? +ATOM 4441 C C . ASN B 1 201 ? 2.220 52.773 48.549 1.000 44.738 0 201 ASN BBB C 1 ? +ATOM 4442 O O . ASN B 1 201 ? 3.440 52.762 48.706 1.000 43.441 0 201 ASN BBB O 1 ? +ATOM 4443 C CB . ASN B 1 201 ? 0.172 54.250 48.887 1.000 46.678 0 201 ASN BBB CB 1 ? +ATOM 4444 C CG . ASN B 1 201 ? 0.632 55.358 47.962 1.000 47.236 0 201 ASN BBB CG 1 ? +ATOM 4445 O OD1 . ASN B 1 201 ? 1.799 55.431 47.578 1.000 47.161 0 201 ASN BBB OD1 1 ? +ATOM 4446 N ND2 . ASN B 1 201 ? -0.285 56.239 47.599 1.000 48.086 0 201 ASN BBB ND2 1 ? +ATOM 4447 N N . GLN B 1 202 ? 1.615 52.223 47.491 1.000 42.514 0 202 GLN BBB N 1 ? +ATOM 4448 C CA . GLN B 1 202 ? 2.319 51.369 46.551 1.000 41.147 0 202 GLN BBB CA 1 ? +ATOM 4449 C C . GLN B 1 202 ? 3.352 52.177 45.767 1.000 37.939 0 202 GLN BBB C 1 ? +ATOM 4450 O O . GLN B 1 202 ? 4.282 51.601 45.203 1.000 38.026 0 202 GLN BBB O 1 ? +ATOM 4451 C CB . GLN B 1 202 ? 1.313 50.667 45.632 1.000 43.221 0 202 GLN BBB CB 1 ? +ATOM 4452 C CG . GLN B 1 202 ? 0.290 49.826 46.393 1.000 45.589 0 202 GLN BBB CG 1 ? +ATOM 4453 C CD . GLN B 1 202 ? -0.547 48.924 45.514 1.000 47.117 0 202 GLN BBB CD 1 ? +ATOM 4454 O OE1 . GLN B 1 202 ? -0.600 47.711 45.716 1.000 46.463 0 202 GLN BBB OE1 1 ? +ATOM 4455 N NE2 . GLN B 1 202 ? -1.224 49.514 44.538 1.000 47.430 0 202 GLN BBB NE2 1 ? +ATOM 4456 N N . THR B 1 203 ? 3.221 53.508 45.765 1.000 35.430 0 203 THR BBB N 1 ? +ATOM 4457 C CA . THR B 1 203 ? 4.096 54.354 44.964 1.000 34.726 0 203 THR BBB CA 1 ? +ATOM 4458 C C . THR B 1 203 ? 5.483 54.493 45.591 1.000 32.304 0 203 THR BBB C 1 ? +ATOM 4459 O O . THR B 1 203 ? 6.328 55.181 45.027 1.000 31.255 0 203 THR BBB O 1 ? +ATOM 4460 C CB . THR B 1 203 ? 3.482 55.737 44.710 1.000 35.154 0 203 THR BBB CB 1 ? +ATOM 4461 O OG1 . THR B 1 203 ? 3.401 56.428 45.958 1.000 34.848 0 203 THR BBB OG1 1 ? +ATOM 4462 C CG2 . THR B 1 203 ? 2.119 55.658 44.056 1.000 35.196 0 203 THR BBB CG2 1 ? +ATOM 4463 N N . VAL B 1 204 ? 5.744 53.815 46.717 1.000 31.720 0 204 VAL BBB N 1 ? +ATOM 4464 C CA . VAL B 1 204 ? 7.107 53.713 47.231 1.000 31.556 0 204 VAL BBB CA 1 ? +ATOM 4465 C C . VAL B 1 204 ? 8.010 53.045 46.194 1.000 29.589 0 204 VAL BBB C 1 ? +ATOM 4466 O O . VAL B 1 204 ? 9.168 53.412 46.057 1.000 28.854 0 204 VAL BBB O 1 ? +ATOM 4467 C CB . VAL B 1 204 ? 7.186 52.961 48.574 1.000 32.145 0 204 VAL BBB CB 1 ? +ATOM 4468 C CG1 . VAL B 1 204 ? 6.424 53.689 49.666 1.000 33.590 0 204 VAL BBB CG1 1 ? +ATOM 4469 C CG2 . VAL B 1 204 ? 6.720 51.517 48.465 1.000 32.250 0 204 VAL BBB CG2 1 ? +ATOM 4470 N N . ASP B 1 205 ? 7.474 52.061 45.467 1.000 29.165 0 205 ASP BBB N 1 ? +ATOM 4471 C CA . ASP B 1 205 ? 8.222 51.386 44.418 1.000 29.319 0 205 ASP BBB CA 1 ? +ATOM 4472 C C . ASP B 1 205 ? 8.551 52.367 43.293 1.000 28.871 0 205 ASP BBB C 1 ? +ATOM 4473 O O . ASP B 1 205 ? 9.614 52.267 42.684 1.000 29.241 0 205 ASP BBB O 1 ? +ATOM 4474 C CB . ASP B 1 205 ? 7.455 50.167 43.893 1.000 29.579 0 205 ASP BBB CB 1 ? +ATOM 4475 C CG . ASP B 1 205 ? 7.224 49.087 44.937 1.000 30.150 0 205 ASP BBB CG 1 ? +ATOM 4476 O OD1 . ASP B 1 205 ? 7.991 49.055 45.922 1.000 30.124 0 205 ASP BBB OD1 1 ? +ATOM 4477 O OD2 . ASP B 1 205 ? 6.255 48.307 44.774 1.000 30.914 0 205 ASP BBB OD2 1 ? +ATOM 4478 N N . ILE B 1 206 ? 7.649 53.325 43.042 1.000 28.250 0 206 ILE BBB N 1 ? +ATOM 4479 C CA . ILE B 1 206 ? 7.822 54.289 41.963 1.000 27.881 0 206 ILE BBB CA 1 ? +ATOM 4480 C C . ILE B 1 206 ? 8.989 55.221 42.276 1.000 26.804 0 206 ILE BBB C 1 ? +ATOM 4481 O O . ILE B 1 206 ? 9.733 55.597 41.372 1.000 26.337 0 206 ILE BBB O 1 ? +ATOM 4482 C CB . ILE B 1 206 ? 6.523 55.077 41.696 1.000 28.336 0 206 ILE BBB CB 1 ? +ATOM 4483 C CG1 . ILE B 1 206 ? 5.372 54.166 41.263 1.000 28.281 0 206 ILE BBB CG1 1 ? +ATOM 4484 C CG2 . ILE B 1 206 ? 6.770 56.181 40.684 1.000 28.513 0 206 ILE BBB CG2 1 ? +ATOM 4485 C CD1 . ILE B 1 206 ? 5.567 53.531 39.908 1.000 28.499 0 206 ILE BBB CD1 1 ? +ATOM 4486 N N . TRP B 1 207 ? 9.138 55.608 43.544 1.000 26.760 0 207 TRP BBB N 1 ? +ATOM 4487 C CA . TRP B 1 207 ? 10.302 56.388 43.938 1.000 27.193 0 207 TRP BBB CA 1 ? +ATOM 4488 C C . TRP B 1 207 ? 11.584 55.676 43.512 1.000 26.547 0 207 TRP BBB C 1 ? +ATOM 4489 O O . TRP B 1 207 ? 12.502 56.311 42.992 1.000 26.350 0 207 TRP BBB O 1 ? +ATOM 4490 C CB . TRP B 1 207 ? 10.326 56.683 45.440 1.000 27.898 0 207 TRP BBB CB 1 ? +ATOM 4491 C CG . TRP B 1 207 ? 11.570 57.412 45.848 1.000 29.109 0 207 TRP BBB CG 1 ? +ATOM 4492 C CD1 . TRP B 1 207 ? 12.805 56.869 46.066 1.000 29.755 0 207 TRP BBB CD1 1 ? +ATOM 4493 C CD2 . TRP B 1 207 ? 11.725 58.833 46.013 1.000 29.826 0 207 TRP BBB CD2 1 ? +ATOM 4494 N NE1 . TRP B 1 207 ? 13.709 57.847 46.382 1.000 30.463 0 207 TRP BBB NE1 1 ? +ATOM 4495 C CE2 . TRP B 1 207 ? 13.076 59.063 46.357 1.000 30.689 0 207 TRP BBB CE2 1 ? +ATOM 4496 C CE3 . TRP B 1 207 ? 10.856 59.925 45.931 1.000 30.650 0 207 TRP BBB CE3 1 ? +ATOM 4497 C CZ2 . TRP B 1 207 ? 13.568 60.338 46.628 1.000 31.028 0 207 TRP BBB CZ2 1 ? +ATOM 4498 C CZ3 . TRP B 1 207 ? 11.346 61.187 46.184 1.000 32.004 0 207 TRP BBB CZ3 1 ? +ATOM 4499 C CH2 . TRP B 1 207 ? 12.684 61.389 46.531 1.000 32.004 0 207 TRP BBB CH2 1 ? +ATOM 4500 N N . SER B 1 208 ? 11.633 54.363 43.755 1.000 26.024 0 208 SER BBB N 1 ? +ATOM 4501 C CA . SER B 1 208 ? 12.800 53.554 43.438 1.000 26.306 0 208 SER BBB CA 1 ? +ATOM 4502 C C . SER B 1 208 ? 13.028 53.548 41.930 1.000 25.419 0 208 SER BBB C 1 ? +ATOM 4503 O O . SER B 1 208 ? 14.157 53.666 41.466 1.000 25.331 0 208 SER BBB O 1 ? +ATOM 4504 C CB . SER B 1 208 ? 12.655 52.138 43.967 1.000 26.886 0 208 SER BBB CB 1 ? +ATOM 4505 O OG . SER B 1 208 ? 12.042 52.112 45.253 1.000 27.101 0 208 SER BBB OG 1 ? +ATOM 4506 N N . VAL B 1 209 ? 11.941 53.416 41.168 1.000 25.686 0 209 VAL BBB N 1 ? +ATOM 4507 C CA . VAL B 1 209 ? 12.033 53.419 39.717 1.000 25.920 0 209 VAL BBB CA 1 ? +ATOM 4508 C C . VAL B 1 209 ? 12.640 54.744 39.262 1.000 26.267 0 209 VAL BBB C 1 ? +ATOM 4509 O O . VAL B 1 209 ? 13.473 54.759 38.359 1.000 26.130 0 209 VAL BBB O 1 ? +ATOM 4510 C CB . VAL B 1 209 ? 10.666 53.171 39.052 1.000 25.327 0 209 VAL BBB CB 1 ? +ATOM 4511 C CG1 . VAL B 1 209 ? 10.749 53.283 37.541 1.000 25.385 0 209 VAL BBB CG1 1 ? +ATOM 4512 C CG2 . VAL B 1 209 ? 10.086 51.825 39.438 1.000 25.407 0 209 VAL BBB CG2 1 ? +ATOM 4513 N N . GLY B 1 210 ? 12.205 55.848 39.884 1.000 26.731 0 210 GLY BBB N 1 ? +ATOM 4514 C CA . GLY B 1 210 ? 12.757 57.165 39.592 1.000 27.293 0 210 GLY BBB CA 1 ? +ATOM 4515 C C . GLY B 1 210 ? 14.272 57.200 39.776 1.000 27.833 0 210 GLY BBB C 1 ? +ATOM 4516 O O . GLY B 1 210 ? 15.008 57.574 38.862 1.000 27.855 0 210 GLY BBB O 1 ? +ATOM 4517 N N . CYS B 1 211 ? 14.724 56.754 40.950 1.000 27.764 0 211 CYS BBB N 1 ? +ATOM 4518 C CA . CYS B 1 211 ? 16.141 56.691 41.251 1.000 29.622 0 211 CYS BBB CA 1 ? +ATOM 4519 C C . CYS B 1 211 ? 16.891 55.842 40.221 1.000 30.459 0 211 CYS BBB C 1 ? +ATOM 4520 O O . CYS B 1 211 ? 17.986 56.204 39.793 1.000 30.657 0 211 CYS BBB O 1 ? +ATOM 4521 C CB . CYS B 1 211 ? 16.350 56.143 42.656 1.000 30.460 0 211 CYS BBB CB 1 ? +ATOM 4522 S SG . CYS B 1 211 ? 15.633 57.208 43.935 1.000 30.663 0 211 CYS BBB SG 1 ? +ATOM 4523 N N . ILE B 1 212 ? 16.301 54.701 39.845 1.000 30.804 0 212 ILE BBB N 1 ? +ATOM 4524 C CA . ILE B 1 212 ? 16.903 53.784 38.891 1.000 30.960 0 212 ILE BBB CA 1 ? +ATOM 4525 C C . ILE B 1 212 ? 17.008 54.444 37.518 1.000 31.008 0 212 ILE BBB C 1 ? +ATOM 4526 O O . ILE B 1 212 ? 18.068 54.423 36.898 1.000 32.015 0 212 ILE BBB O 1 ? +ATOM 4527 C CB . ILE B 1 212 ? 16.102 52.468 38.830 1.000 31.126 0 212 ILE BBB CB 1 ? +ATOM 4528 C CG1 . ILE B 1 212 ? 16.324 51.628 40.088 1.000 30.855 0 212 ILE BBB CG1 1 ? +ATOM 4529 C CG2 . ILE B 1 212 ? 16.437 51.686 37.563 1.000 31.984 0 212 ILE BBB CG2 1 ? +ATOM 4530 C CD1 . ILE B 1 212 ? 15.399 50.438 40.212 1.000 30.465 0 212 ILE BBB CD1 1 ? +ATOM 4531 N N . MET B 1 213 ? 15.899 55.003 37.034 1.000 30.674 0 213 MET BBB N 1 ? +ATOM 4532 C CA . MET B 1 213 ? 15.872 55.656 35.734 1.000 31.099 0 213 MET BBB CA 1 ? +ATOM 4533 C C . MET B 1 213 ? 16.926 56.760 35.668 1.000 32.894 0 213 MET BBB C 1 ? +ATOM 4534 O O . MET B 1 213 ? 17.594 56.919 34.647 1.000 34.342 0 213 MET BBB O 1 ? +ATOM 4535 C CB . MET B 1 213 ? 14.490 56.262 35.468 1.000 30.479 0 213 MET BBB CB 1 ? +ATOM 4536 C CG . MET B 1 213 ? 14.426 57.161 34.257 1.000 30.260 0 213 MET BBB CG 1 ? +ATOM 4537 S SD . MET B 1 213 ? 12.713 57.462 33.755 1.000 31.886 0 213 MET BBB SD 1 ? +ATOM 4538 C CE . MET B 1 213 ? 12.992 58.340 32.220 1.000 33.228 0 213 MET BBB CE 1 ? +ATOM 4539 N N . ALA B 1 214 ? 17.041 57.551 36.743 1.000 33.440 0 214 ALA BBB N 1 ? +ATOM 4540 C CA . ALA B 1 214 ? 17.992 58.651 36.779 1.000 33.550 0 214 ALA BBB CA 1 ? +ATOM 4541 C C . ALA B 1 214 ? 19.405 58.117 36.589 1.000 34.047 0 214 ALA BBB C 1 ? +ATOM 4542 O O . ALA B 1 214 ? 20.188 58.682 35.830 1.000 34.505 0 214 ALA BBB O 1 ? +ATOM 4543 C CB . ALA B 1 214 ? 17.875 59.401 38.077 1.000 34.121 0 214 ALA BBB CB 1 ? +ATOM 4544 N N . GLU B 1 215 ? 19.710 57.020 37.283 1.000 34.504 0 215 GLU BBB N 1 ? +ATOM 4545 C CA . GLU B 1 215 ? 21.033 56.421 37.233 1.000 36.808 0 215 GLU BBB CA 1 ? +ATOM 4546 C C . GLU B 1 215 ? 21.350 55.992 35.802 1.000 37.294 0 215 GLU BBB C 1 ? +ATOM 4547 O O . GLU B 1 215 ? 22.453 56.229 35.313 1.000 37.415 0 215 GLU BBB O 1 ? +ATOM 4548 C CB . GLU B 1 215 ? 21.096 55.257 38.226 1.000 38.217 0 215 GLU BBB CB 1 ? +ATOM 4549 C CG . GLU B 1 215 ? 22.481 54.678 38.427 1.000 40.507 0 215 GLU BBB CG 1 ? +ATOM 4550 C CD . GLU B 1 215 ? 22.621 53.808 39.669 1.000 43.661 0 215 GLU BBB CD 1 ? +ATOM 4551 O OE1 . GLU B 1 215 ? 21.669 53.778 40.485 1.000 42.679 0 215 GLU BBB OE1 1 ? +ATOM 4552 O OE2 . GLU B 1 215 ? 23.682 53.152 39.821 1.000 46.686 0 215 GLU BBB OE2 1 ? +ATOM 4553 N N . LEU B 1 216 ? 20.370 55.372 35.132 1.000 37.401 0 216 LEU BBB N 1 ? +ATOM 4554 C CA . LEU B 1 216 ? 20.576 54.839 33.794 1.000 38.093 0 216 LEU BBB CA 1 ? +ATOM 4555 C C . LEU B 1 216 ? 20.843 55.976 32.814 1.000 38.717 0 216 LEU BBB C 1 ? +ATOM 4556 O O . LEU B 1 216 ? 21.581 55.779 31.859 1.000 40.045 0 216 LEU BBB O 1 ? +ATOM 4557 C CB . LEU B 1 216 ? 19.351 54.037 33.335 1.000 37.647 0 216 LEU BBB CB 1 ? +ATOM 4558 C CG . LEU B 1 216 ? 18.913 52.873 34.220 1.000 37.307 0 216 LEU BBB CG 1 ? +ATOM 4559 C CD1 . LEU B 1 216 ? 18.176 51.828 33.402 1.000 36.043 0 216 LEU BBB CD1 1 ? +ATOM 4560 C CD2 . LEU B 1 216 ? 20.094 52.249 34.944 1.000 38.435 0 216 LEU BBB CD2 1 ? +ATOM 4561 N N . LEU B 1 217 ? 20.222 57.140 33.033 1.000 38.076 0 217 LEU BBB N 1 ? +ATOM 4562 C CA . LEU B 1 217 ? 20.412 58.288 32.159 1.000 39.703 0 217 LEU BBB CA 1 ? +ATOM 4563 C C . LEU B 1 217 ? 21.754 58.965 32.439 1.000 42.398 0 217 LEU BBB C 1 ? +ATOM 4564 O O . LEU B 1 217 ? 22.472 59.299 31.500 1.000 44.492 0 217 LEU BBB O 1 ? +ATOM 4565 C CB . LEU B 1 217 ? 19.256 59.274 32.356 1.000 39.447 0 217 LEU BBB CB 1 ? +ATOM 4566 C CG . LEU B 1 217 ? 17.890 58.799 31.862 1.000 39.744 0 217 LEU BBB CG 1 ? +ATOM 4567 C CD1 . LEU B 1 217 ? 16.803 59.797 32.228 1.000 39.308 0 217 LEU BBB CD1 1 ? +ATOM 4568 C CD2 . LEU B 1 217 ? 17.897 58.563 30.359 1.000 39.106 0 217 LEU BBB CD2 1 ? +ATOM 4569 N N . THR B 1 218 ? 22.078 59.182 33.722 1.000 44.905 0 218 THR BBB N 1 ? +ATOM 4570 C CA . THR B 1 218 ? 23.251 59.954 34.108 1.000 47.281 0 218 THR BBB CA 1 ? +ATOM 4571 C C . THR B 1 218 ? 24.508 59.088 34.105 1.000 47.613 0 218 THR BBB C 1 ? +ATOM 4572 O O . THR B 1 218 ? 25.587 59.563 33.759 1.000 50.580 0 218 THR BBB O 1 ? +ATOM 4573 C CB . THR B 1 218 ? 23.093 60.594 35.496 1.000 49.025 0 218 THR BBB CB 1 ? +ATOM 4574 O OG1 . THR B 1 218 ? 22.906 59.574 36.481 1.000 47.708 0 218 THR BBB OG1 1 ? +ATOM 4575 C CG2 . THR B 1 218 ? 21.947 61.582 35.552 1.000 48.538 0 218 THR BBB CG2 1 ? +ATOM 4576 N N . GLY B 1 219 ? 24.363 57.831 34.528 1.000 45.894 0 219 GLY BBB N 1 ? +ATOM 4577 C CA . GLY B 1 219 ? 25.505 56.958 34.742 1.000 46.909 0 219 GLY BBB CA 1 ? +ATOM 4578 C C . GLY B 1 219 ? 26.006 56.993 36.185 1.000 47.090 0 219 GLY BBB C 1 ? +ATOM 4579 O O . GLY B 1 219 ? 26.968 56.305 36.515 1.000 48.561 0 219 GLY BBB O 1 ? +ATOM 4580 N N . ARG B 1 220 ? 25.334 57.781 37.034 1.000 47.728 0 220 ARG BBB N 1 ? +ATOM 4581 C CA . ARG B 1 220 ? 25.718 57.966 38.423 1.000 49.765 0 220 ARG BBB CA 1 ? +ATOM 4582 C C . ARG B 1 220 ? 24.516 57.669 39.314 1.000 46.436 0 220 ARG BBB C 1 ? +ATOM 4583 O O . ARG B 1 220 ? 23.388 57.997 38.955 1.000 45.928 0 220 ARG BBB O 1 ? +ATOM 4584 C CB . ARG B 1 220 ? 26.127 59.415 38.721 1.000 55.956 0 220 ARG BBB CB 1 ? +ATOM 4585 C CG . ARG B 1 220 ? 26.735 60.196 37.561 1.000 62.405 0 220 ARG BBB CG 1 ? +ATOM 4586 C CD . ARG B 1 220 ? 26.842 61.690 37.852 1.000 65.882 0 220 ARG BBB CD 1 ? +ATOM 4587 N NE . ARG B 1 220 ? 25.574 62.226 38.348 1.000 71.215 0 220 ARG BBB NE 1 ? +ATOM 4588 C CZ . ARG B 1 220 ? 24.694 62.944 37.648 1.000 74.873 0 220 ARG BBB CZ 1 ? +ATOM 4589 N NH1 . ARG B 1 220 ? 23.458 63.080 38.104 1.000 75.100 0 220 ARG BBB NH1 1 ? +ATOM 4590 N NH2 . ARG B 1 220 ? 25.014 63.461 36.471 1.000 72.962 0 220 ARG BBB NH2 1 ? +ATOM 4591 N N . THR B 1 221 ? 24.772 57.092 40.493 1.000 44.063 0 221 THR BBB N 1 ? +ATOM 4592 C CA . THR B 1 221 ? 23.763 56.993 41.536 1.000 43.073 0 221 THR BBB CA 1 ? +ATOM 4593 C C . THR B 1 221 ? 23.272 58.401 41.887 1.000 42.853 0 221 THR BBB C 1 ? +ATOM 4594 O O . THR B 1 221 ? 24.073 59.326 42.032 1.000 43.083 0 221 THR BBB O 1 ? +ATOM 4595 C CB . THR B 1 221 ? 24.283 56.180 42.733 1.000 44.333 0 221 THR BBB CB 1 ? +ATOM 4596 O OG1 . THR B 1 221 ? 23.494 56.484 43.886 1.000 44.107 0 221 THR BBB OG1 1 ? +ATOM 4597 C CG2 . THR B 1 221 ? 25.740 56.435 43.057 1.000 47.433 0 221 THR BBB CG2 1 ? +ATOM 4598 N N . LEU B 1 222 ? 21.943 58.555 41.999 1.000 40.461 0 222 LEU BBB N 1 ? +ATOM 4599 C CA . LEU B 1 222 ? 21.323 59.866 42.127 1.000 38.769 0 222 LEU BBB CA 1 ? +ATOM 4600 C C . LEU B 1 222 ? 21.454 60.382 43.559 1.000 38.424 0 222 LEU BBB C 1 ? +ATOM 4601 O O . LEU B 1 222 ? 21.853 61.528 43.748 1.000 37.805 0 222 LEU BBB O 1 ? +ATOM 4602 C CB . LEU B 1 222 ? 19.855 59.790 41.693 1.000 37.714 0 222 LEU BBB CB 1 ? +ATOM 4603 C CG . LEU B 1 222 ? 19.072 61.106 41.728 1.000 37.750 0 222 LEU BBB CG 1 ? +ATOM 4604 C CD1 . LEU B 1 222 ? 19.714 62.178 40.853 1.000 37.707 0 222 LEU BBB CD1 1 ? +ATOM 4605 C CD2 . LEU B 1 222 ? 17.628 60.887 41.296 1.000 37.180 0 222 LEU BBB CD2 1 ? +ATOM 4606 N N . PHE B 1 223 ? 21.118 59.541 44.550 1.000 37.450 0 223 PHE BBB N 1 ? +ATOM 4607 C CA . PHE B 1 223 ? 21.173 59.940 45.947 1.000 38.373 0 223 PHE BBB CA 1 ? +ATOM 4608 C C . PHE B 1 223 ? 22.082 59.021 46.762 1.000 39.827 0 223 PHE BBB C 1 ? +ATOM 4609 O O . PHE B 1 223 ? 21.611 58.336 47.671 1.000 38.393 0 223 PHE BBB O 1 ? +ATOM 4610 C CB . PHE B 1 223 ? 19.775 59.917 46.561 1.000 38.955 0 223 PHE BBB CB 1 ? +ATOM 4611 C CG . PHE B 1 223 ? 18.776 60.841 45.914 1.000 38.738 0 223 PHE BBB CG 1 ? +ATOM 4612 C CD1 . PHE B 1 223 ? 19.060 62.187 45.744 1.000 38.793 0 223 PHE BBB CD1 1 ? +ATOM 4613 C CD2 . PHE B 1 223 ? 17.535 60.369 45.517 1.000 37.682 0 223 PHE BBB CD2 1 ? +ATOM 4614 C CE1 . PHE B 1 223 ? 18.132 63.035 45.164 1.000 38.957 0 223 PHE BBB CE1 1 ? +ATOM 4615 C CE2 . PHE B 1 223 ? 16.608 61.221 44.939 1.000 37.584 0 223 PHE BBB CE2 1 ? +ATOM 4616 C CZ . PHE B 1 223 ? 16.906 62.552 44.771 1.000 38.570 0 223 PHE BBB CZ 1 ? +ATOM 4617 N N . PRO B 1 224 ? 23.415 59.026 46.517 1.000 41.802 0 224 PRO BBB N 1 ? +ATOM 4618 C CA . PRO B 1 224 ? 24.343 58.169 47.257 1.000 43.197 0 224 PRO BBB CA 1 ? +ATOM 4619 C C . PRO B 1 224 ? 24.694 58.741 48.627 1.000 47.291 0 224 PRO BBB C 1 ? +ATOM 4620 O O . PRO B 1 224 ? 25.669 59.475 48.775 1.000 47.331 0 224 PRO BBB O 1 ? +ATOM 4621 C CB . PRO B 1 224 ? 25.565 58.138 46.333 1.000 42.881 0 224 PRO BBB CB 1 ? +ATOM 4622 C CG . PRO B 1 224 ? 25.569 59.508 45.694 1.000 42.551 0 224 PRO BBB CG 1 ? +ATOM 4623 C CD . PRO B 1 224 ? 24.106 59.872 45.531 1.000 41.264 0 224 PRO BBB CD 1 ? +ATOM 4624 N N . GLY B 1 225 ? 23.875 58.399 49.626 1.000 52.173 0 225 GLY BBB N 1 ? +ATOM 4625 C CA . GLY B 1 225 ? 24.049 58.906 50.977 1.000 55.992 0 225 GLY BBB CA 1 ? +ATOM 4626 C C . GLY B 1 225 ? 24.737 57.893 51.888 1.000 59.010 0 225 GLY BBB C 1 ? +ATOM 4627 O O . GLY B 1 225 ? 24.469 56.695 51.804 1.000 59.086 0 225 GLY BBB O 1 ? +ATOM 4628 N N . THR B 1 226 ? 25.591 58.416 52.777 1.000 62.711 0 226 THR BBB N 1 ? +ATOM 4629 C CA . THR B 1 226 ? 26.418 57.616 53.666 1.000 65.373 0 226 THR BBB CA 1 ? +ATOM 4630 C C . THR B 1 226 ? 25.608 57.160 54.879 1.000 68.286 0 226 THR BBB C 1 ? +ATOM 4631 O O . THR B 1 226 ? 25.983 56.187 55.530 1.000 71.234 0 226 THR BBB O 1 ? +ATOM 4632 C CB . THR B 1 226 ? 27.665 58.400 54.094 1.000 68.320 0 226 THR BBB CB 1 ? +ATOM 4633 O OG1 . THR B 1 226 ? 27.251 59.492 54.918 1.000 71.524 0 226 THR BBB OG1 1 ? +ATOM 4634 C CG2 . THR B 1 226 ? 28.471 58.926 52.924 1.000 67.096 0 226 THR BBB CG2 1 ? +ATOM 4635 N N . ASP B 1 227 ? 24.510 57.872 55.183 1.000 70.496 0 227 ASP BBB N 1 ? +ATOM 4636 C CA . ASP B 1 227 ? 23.605 57.496 56.263 1.000 72.289 0 227 ASP BBB CA 1 ? +ATOM 4637 C C . ASP B 1 227 ? 22.285 58.258 56.128 1.000 71.746 0 227 ASP BBB C 1 ? +ATOM 4638 O O . ASP B 1 227 ? 22.154 59.122 55.263 1.000 69.207 0 227 ASP BBB O 1 ? +ATOM 4639 C CB . ASP B 1 227 ? 24.245 57.750 57.630 1.000 75.660 0 227 ASP BBB CB 1 ? +ATOM 4640 C CG . ASP B 1 227 ? 24.612 59.203 57.867 1.000 80.156 0 227 ASP BBB CG 1 ? +ATOM 4641 O OD1 . ASP B 1 227 ? 25.598 59.672 57.253 1.000 83.240 0 227 ASP BBB OD1 1 ? +ATOM 4642 O OD2 . ASP B 1 227 ? 23.896 59.860 58.649 1.000 82.720 0 227 ASP BBB OD2 1 ? +ATOM 4643 N N . HIS B 1 228 ? 21.318 57.939 57.006 1.000 72.804 0 228 HIS BBB N 1 ? +ATOM 4644 C CA . HIS B 1 228 ? 19.981 58.522 56.976 1.000 72.907 0 228 HIS BBB CA 1 ? +ATOM 4645 C C . HIS B 1 228 ? 20.036 60.028 56.731 1.000 69.303 0 228 HIS BBB C 1 ? +ATOM 4646 O O . HIS B 1 228 ? 19.294 60.547 55.902 1.000 66.953 0 228 HIS BBB O 1 ? +ATOM 4647 C CB . HIS B 1 228 ? 19.231 58.331 58.302 1.000 78.951 0 228 HIS BBB CB 1 ? +ATOM 4648 C CG . HIS B 1 228 ? 19.012 56.920 58.740 1.000 87.690 0 228 HIS BBB CG 1 ? +ATOM 4649 N ND1 . HIS B 1 228 ? 20.025 56.101 59.194 1.000 93.593 0 228 HIS BBB ND1 1 ? +ATOM 4650 C CD2 . HIS B 1 228 ? 17.884 56.201 58.845 1.000 92.604 0 228 HIS BBB CD2 1 ? +ATOM 4651 C CE1 . HIS B 1 228 ? 19.519 54.924 59.538 1.000 94.480 0 228 HIS BBB CE1 1 ? +ATOM 4652 N NE2 . HIS B 1 228 ? 18.220 54.961 59.330 1.000 94.417 0 228 HIS BBB NE2 1 ? +ATOM 4653 N N . ILE B 1 229 ? 20.906 60.717 57.481 1.000 68.653 0 229 ILE BBB N 1 ? +ATOM 4654 C CA . ILE B 1 229 ? 20.982 62.171 57.469 1.000 67.646 0 229 ILE BBB CA 1 ? +ATOM 4655 C C . ILE B 1 229 ? 21.503 62.649 56.114 1.000 63.221 0 229 ILE BBB C 1 ? +ATOM 4656 O O . ILE B 1 229 ? 20.884 63.508 55.493 1.000 62.015 0 229 ILE BBB O 1 ? +ATOM 4657 C CB . ILE B 1 229 ? 21.828 62.693 58.654 1.000 70.234 0 229 ILE BBB CB 1 ? +ATOM 4658 C CG1 . ILE B 1 229 ? 20.993 62.804 59.933 1.000 72.334 0 229 ILE BBB CG1 1 ? +ATOM 4659 C CG2 . ILE B 1 229 ? 22.490 64.026 58.331 1.000 71.268 0 229 ILE BBB CG2 1 ? +ATOM 4660 C CD1 . ILE B 1 229 ? 20.337 61.511 60.375 1.000 73.752 0 229 ILE BBB CD1 1 ? +ATOM 4661 N N . ASP B 1 230 ? 22.638 62.103 55.666 1.000 60.821 0 230 ASP BBB N 1 ? +ATOM 4662 C CA . ASP B 1 230 ? 23.225 62.524 54.404 1.000 60.563 0 230 ASP BBB CA 1 ? +ATOM 4663 C C . ASP B 1 230 ? 22.306 62.117 53.253 1.000 58.041 0 230 ASP BBB C 1 ? +ATOM 4664 O O . ASP B 1 230 ? 22.231 62.823 52.251 1.000 58.651 0 230 ASP BBB O 1 ? +ATOM 4665 C CB . ASP B 1 230 ? 24.635 61.962 54.206 1.000 63.702 0 230 ASP BBB CB 1 ? +ATOM 4666 C CG . ASP B 1 230 ? 25.336 62.507 52.969 1.000 67.313 0 230 ASP BBB CG 1 ? +ATOM 4667 O OD1 . ASP B 1 230 ? 25.611 63.733 52.931 1.000 68.901 0 230 ASP BBB OD1 1 ? +ATOM 4668 O OD2 . ASP B 1 230 ? 25.596 61.708 52.042 1.000 68.154 0 230 ASP BBB OD2 1 ? +ATOM 4669 N N . GLN B 1 231 ? 21.618 60.978 53.408 1.000 54.773 0 231 GLN BBB N 1 ? +ATOM 4670 C CA . GLN B 1 231 ? 20.678 60.482 52.416 1.000 52.522 0 231 GLN BBB CA 1 ? +ATOM 4671 C C . GLN B 1 231 ? 19.569 61.508 52.192 1.000 50.996 0 231 GLN BBB C 1 ? +ATOM 4672 O O . GLN B 1 231 ? 19.320 61.911 51.056 1.000 48.023 0 231 GLN BBB O 1 ? +ATOM 4673 C CB . GLN B 1 231 ? 20.078 59.145 52.871 1.000 52.827 0 231 GLN BBB CB 1 ? +ATOM 4674 C CG . GLN B 1 231 ? 19.249 58.440 51.806 1.000 50.300 0 231 GLN BBB CG 1 ? +ATOM 4675 C CD . GLN B 1 231 ? 20.090 57.969 50.646 1.000 50.366 0 231 GLN BBB CD 1 ? +ATOM 4676 O OE1 . GLN B 1 231 ? 21.272 57.667 50.798 1.000 52.264 0 231 GLN BBB OE1 1 ? +ATOM 4677 N NE2 . GLN B 1 231 ? 19.480 57.883 49.475 1.000 48.673 0 231 GLN BBB NE2 1 ? +ATOM 4678 N N . LEU B 1 232 ? 18.924 61.926 53.290 1.000 51.687 0 232 LEU BBB N 1 ? +ATOM 4679 C CA . LEU B 1 232 ? 17.782 62.824 53.223 1.000 51.596 0 232 LEU BBB CA 1 ? +ATOM 4680 C C . LEU B 1 232 ? 18.219 64.215 52.780 1.000 51.248 0 232 LEU BBB C 1 ? +ATOM 4681 O O . LEU B 1 232 ? 17.421 64.956 52.213 1.000 51.438 0 232 LEU BBB O 1 ? +ATOM 4682 C CB . LEU B 1 232 ? 17.091 62.889 54.587 1.000 52.624 0 232 LEU BBB CB 1 ? +ATOM 4683 C CG . LEU B 1 232 ? 15.907 63.851 54.678 1.000 53.400 0 232 LEU BBB CG 1 ? +ATOM 4684 C CD1 . LEU B 1 232 ? 14.819 63.482 53.684 1.000 53.087 0 232 LEU BBB CD1 1 ? +ATOM 4685 C CD2 . LEU B 1 232 ? 15.340 63.876 56.088 1.000 55.556 0 232 LEU BBB CD2 1 ? +ATOM 4686 N N . LYS B 1 233 ? 19.483 64.561 53.036 1.000 51.832 0 233 LYS BBB N 1 ? +ATOM 4687 C CA . LYS B 1 233 ? 19.999 65.863 52.651 1.000 54.765 0 233 LYS BBB CA 1 ? +ATOM 4688 C C . LYS B 1 233 ? 20.169 65.933 51.134 1.000 51.939 0 233 LYS BBB C 1 ? +ATOM 4689 O O . LYS B 1 233 ? 19.804 66.934 50.523 1.000 54.758 0 233 LYS BBB O 1 ? +ATOM 4690 C CB . LYS B 1 233 ? 21.300 66.149 53.404 1.000 59.557 0 233 LYS BBB CB 1 ? +ATOM 4691 C CG . LYS B 1 233 ? 21.971 67.473 53.061 1.000 63.074 0 233 LYS BBB CG 1 ? +ATOM 4692 C CD . LYS B 1 233 ? 22.366 68.271 54.280 1.000 67.609 0 233 LYS BBB CD 1 ? +ATOM 4693 C CE . LYS B 1 233 ? 23.242 67.515 55.257 1.000 71.236 0 233 LYS BBB CE 1 ? +ATOM 4694 N NZ . LYS B 1 233 ? 23.150 68.102 56.614 1.000 74.995 0 233 LYS BBB NZ 1 ? +ATOM 4695 N N . LEU B 1 234 ? 20.715 64.870 50.533 1.000 48.500 0 234 LEU BBB N 1 ? +ATOM 4696 C CA . LEU B 1 234 ? 20.885 64.794 49.089 1.000 45.147 0 234 LEU BBB CA 1 ? +ATOM 4697 C C . LEU B 1 234 ? 19.530 64.869 48.387 1.000 41.563 0 234 LEU BBB C 1 ? +ATOM 4698 O O . LEU B 1 234 ? 19.425 65.450 47.306 1.000 39.402 0 234 LEU BBB O 1 ? +ATOM 4699 C CB . LEU B 1 234 ? 21.597 63.482 48.740 1.000 45.690 0 234 LEU BBB CB 1 ? +ATOM 4700 C CG . LEU B 1 234 ? 23.060 63.361 49.170 1.000 47.021 0 234 LEU BBB CG 1 ? +ATOM 4701 C CD1 . LEU B 1 234 ? 23.616 62.000 48.770 1.000 47.037 0 234 LEU BBB CD1 1 ? +ATOM 4702 C CD2 . LEU B 1 234 ? 23.912 64.483 48.587 1.000 46.003 0 234 LEU BBB CD2 1 ? +ATOM 4703 N N . ILE B 1 235 ? 18.511 64.271 49.016 1.000 39.655 0 235 ILE BBB N 1 ? +ATOM 4704 C CA . ILE B 1 235 ? 17.174 64.175 48.452 1.000 38.778 0 235 ILE BBB CA 1 ? +ATOM 4705 C C . ILE B 1 235 ? 16.482 65.536 48.469 1.000 39.369 0 235 ILE BBB C 1 ? +ATOM 4706 O O . ILE B 1 235 ? 15.909 65.951 47.463 1.000 37.651 0 235 ILE BBB O 1 ? +ATOM 4707 C CB . ILE B 1 235 ? 16.349 63.110 49.196 1.000 38.327 0 235 ILE BBB CB 1 ? +ATOM 4708 C CG1 . ILE B 1 235 ? 16.748 61.701 48.746 1.000 37.417 0 235 ILE BBB CG1 1 ? +ATOM 4709 C CG2 . ILE B 1 235 ? 14.859 63.357 49.015 1.000 38.210 0 235 ILE BBB CG2 1 ? +ATOM 4710 C CD1 . ILE B 1 235 ? 16.167 60.590 49.587 1.000 37.083 0 235 ILE BBB CD1 1 ? +ATOM 4711 N N . LEU B 1 236 ? 16.523 66.224 49.616 1.000 41.269 0 236 LEU BBB N 1 ? +ATOM 4712 C CA . LEU B 1 236 ? 15.853 67.509 49.749 1.000 40.985 0 236 LEU BBB CA 1 ? +ATOM 4713 C C . LEU B 1 236 ? 16.580 68.566 48.916 1.000 40.952 0 236 LEU BBB C 1 ? +ATOM 4714 O O . LEU B 1 236 ? 15.989 69.583 48.561 1.000 40.078 0 236 LEU BBB O 1 ? +ATOM 4715 C CB . LEU B 1 236 ? 15.766 67.874 51.236 1.000 41.975 0 236 LEU BBB CB 1 ? +ATOM 4716 C CG . LEU B 1 236 ? 14.926 66.918 52.088 1.000 42.599 0 236 LEU BBB CG 1 ? +ATOM 4717 C CD1 . LEU B 1 236 ? 14.867 67.365 53.539 1.000 43.603 0 236 LEU BBB CD1 1 ? +ATOM 4718 C CD2 . LEU B 1 236 ? 13.516 66.781 51.539 1.000 42.618 0 236 LEU BBB CD2 1 ? +ATOM 4719 N N . ARG B 1 237 ? 17.846 68.310 48.565 1.000 41.877 0 237 ARG BBB N 1 ? +ATOM 4720 C CA . ARG B 1 237 ? 18.570 69.222 47.693 1.000 44.997 0 237 ARG BBB CA 1 ? +ATOM 4721 C C . ARG B 1 237 ? 17.941 69.250 46.302 1.000 41.578 0 237 ARG BBB C 1 ? +ATOM 4722 O O . ARG B 1 237 ? 17.996 70.269 45.631 1.000 41.970 0 237 ARG BBB O 1 ? +ATOM 4723 C CB . ARG B 1 237 ? 20.061 68.872 47.591 1.000 48.593 0 237 ARG BBB CB 1 ? +ATOM 4724 C CG . ARG B 1 237 ? 20.935 69.637 48.571 1.000 53.495 0 237 ARG BBB CG 1 ? +ATOM 4725 C CD . ARG B 1 237 ? 22.418 69.589 48.244 1.000 58.067 0 237 ARG BBB CD 1 ? +ATOM 4726 N NE . ARG B 1 237 ? 23.171 70.584 49.007 1.000 62.217 0 237 ARG BBB NE 1 ? +ATOM 4727 C CZ . ARG B 1 237 ? 23.127 71.903 48.804 1.000 64.351 0 237 ARG BBB CZ 1 ? +ATOM 4728 N NH1 . ARG B 1 237 ? 23.735 72.721 49.649 1.000 65.656 0 237 ARG BBB NH1 1 ? +ATOM 4729 N NH2 . ARG B 1 237 ? 22.460 72.407 47.776 1.000 64.280 0 237 ARG BBB NH2 1 ? +ATOM 4730 N N . LEU B 1 238 ? 17.348 68.140 45.865 1.000 39.509 0 238 LEU BBB N 1 ? +ATOM 4731 C CA . LEU B 1 238 ? 16.808 68.072 44.519 1.000 38.283 0 238 LEU BBB CA 1 ? +ATOM 4732 C C . LEU B 1 238 ? 15.305 68.372 44.499 1.000 36.164 0 238 LEU BBB C 1 ? +ATOM 4733 O O . LEU B 1 238 ? 14.859 69.136 43.652 1.000 35.637 0 238 LEU BBB O 1 ? +ATOM 4734 C CB . LEU B 1 238 ? 17.127 66.695 43.934 1.000 38.325 0 238 LEU BBB CB 1 ? +ATOM 4735 C CG . LEU B 1 238 ? 16.771 66.518 42.462 1.000 39.334 0 238 LEU BBB CG 1 ? +ATOM 4736 C CD1 . LEU B 1 238 ? 17.579 67.464 41.590 1.000 40.062 0 238 LEU BBB CD1 1 ? +ATOM 4737 C CD2 . LEU B 1 238 ? 16.989 65.076 42.026 1.000 39.944 0 238 LEU BBB CD2 1 ? +ATOM 4738 N N . VAL B 1 239 ? 14.529 67.791 45.424 1.000 34.964 0 239 VAL BBB N 1 ? +ATOM 4739 C CA . VAL B 1 239 ? 13.072 67.861 45.361 1.000 35.048 0 239 VAL BBB CA 1 ? +ATOM 4740 C C . VAL B 1 239 ? 12.530 69.006 46.220 1.000 36.175 0 239 VAL BBB C 1 ? +ATOM 4741 O O . VAL B 1 239 ? 11.364 69.374 46.090 1.000 35.550 0 239 VAL BBB O 1 ? +ATOM 4742 C CB . VAL B 1 239 ? 12.410 66.528 45.764 1.000 34.166 0 239 VAL BBB CB 1 ? +ATOM 4743 C CG1 . VAL B 1 239 ? 12.849 65.390 44.859 1.000 33.137 0 239 VAL BBB CG1 1 ? +ATOM 4744 C CG2 . VAL B 1 239 ? 12.652 66.179 47.220 1.000 34.575 0 239 VAL BBB CG2 1 ? +ATOM 4745 N N . GLY B 1 240 ? 13.371 69.557 47.101 1.000 37.182 0 240 GLY BBB N 1 ? +ATOM 4746 C CA . GLY B 1 240 ? 12.957 70.637 47.977 1.000 38.076 0 240 GLY BBB CA 1 ? +ATOM 4747 C C . GLY B 1 240 ? 12.230 70.092 49.200 1.000 38.891 0 240 GLY BBB C 1 ? +ATOM 4748 O O . GLY B 1 240 ? 11.763 68.957 49.186 1.000 37.219 0 240 GLY BBB O 1 ? +ATOM 4749 N N . THR B 1 241 ? 12.147 70.919 50.246 1.000 41.029 0 241 THR BBB N 1 ? +ATOM 4750 C CA . THR B 1 241 ? 11.586 70.505 51.521 1.000 43.586 0 241 THR BBB CA 1 ? +ATOM 4751 C C . THR B 1 241 ? 10.065 70.421 51.433 1.000 44.358 0 241 THR BBB C 1 ? +ATOM 4752 O O . THR B 1 241 ? 9.460 71.086 50.600 1.000 44.197 0 241 THR BBB O 1 ? +ATOM 4753 C CB . THR B 1 241 ? 11.998 71.464 52.641 1.000 45.030 0 241 THR BBB CB 1 ? +ATOM 4754 O OG1 . THR B 1 241 ? 11.497 72.744 52.263 1.000 45.759 0 241 THR BBB OG1 1 ? +ATOM 4755 C CG2 . THR B 1 241 ? 13.494 71.505 52.858 1.000 45.530 0 241 THR BBB CG2 1 ? +ATOM 4756 N N . PRO B 1 242 ? 9.405 69.623 52.305 1.000 46.859 0 242 PRO BBB N 1 ? +ATOM 4757 C CA . PRO B 1 242 ? 7.958 69.414 52.230 1.000 48.700 0 242 PRO BBB CA 1 ? +ATOM 4758 C C . PRO B 1 242 ? 7.138 70.687 52.409 1.000 52.535 0 242 PRO BBB C 1 ? +ATOM 4759 O O . PRO B 1 242 ? 7.386 71.461 53.335 1.000 53.228 0 242 PRO BBB O 1 ? +ATOM 4760 C CB . PRO B 1 242 ? 7.662 68.484 53.420 1.000 48.976 0 242 PRO BBB CB 1 ? +ATOM 4761 C CG . PRO B 1 242 ? 8.981 67.810 53.704 1.000 48.098 0 242 PRO BBB CG 1 ? +ATOM 4762 C CD . PRO B 1 242 ? 10.011 68.882 53.423 1.000 47.447 0 242 PRO BBB CD 1 ? +ATOM 4763 N N . GLY B 1 243 ? 6.155 70.879 51.519 1.000 54.953 0 243 GLY BBB N 1 ? +ATOM 4764 C CA . GLY B 1 243 ? 5.104 71.861 51.725 1.000 58.670 0 243 GLY BBB CA 1 ? +ATOM 4765 C C . GLY B 1 243 ? 4.322 71.566 53.003 1.000 62.007 0 243 GLY BBB C 1 ? +ATOM 4766 O O . GLY B 1 243 ? 4.556 70.546 53.648 1.000 62.847 0 243 GLY BBB O 1 ? +ATOM 4767 N N . ALA B 1 244 ? 3.395 72.463 53.358 1.000 64.888 0 244 ALA BBB N 1 ? +ATOM 4768 C CA . ALA B 1 244 ? 2.629 72.328 54.588 1.000 69.300 0 244 ALA BBB CA 1 ? +ATOM 4769 C C . ALA B 1 244 ? 1.535 71.274 54.417 1.000 70.825 0 244 ALA BBB C 1 ? +ATOM 4770 O O . ALA B 1 244 ? 1.138 70.643 55.395 1.000 69.778 0 244 ALA BBB O 1 ? +ATOM 4771 C CB . ALA B 1 244 ? 2.054 73.663 54.993 1.000 71.539 0 244 ALA BBB CB 1 ? +ATOM 4772 N N . GLU B 1 245 ? 1.055 71.096 53.177 1.000 72.820 0 245 GLU BBB N 1 ? +ATOM 4773 C CA . GLU B 1 245 ? 0.115 70.032 52.857 1.000 76.367 0 245 GLU BBB CA 1 ? +ATOM 4774 C C . GLU B 1 245 ? 0.680 68.687 53.303 1.000 73.795 0 245 GLU BBB C 1 ? +ATOM 4775 O O . GLU B 1 245 ? -0.039 67.883 53.895 1.000 74.840 0 245 GLU BBB O 1 ? +ATOM 4776 C CB . GLU B 1 245 ? -0.191 69.960 51.358 1.000 81.174 0 245 GLU BBB CB 1 ? +ATOM 4777 C CG . GLU B 1 245 ? -1.265 70.933 50.896 1.000 87.060 0 245 GLU BBB CG 1 ? +ATOM 4778 C CD . GLU B 1 245 ? -0.785 72.326 50.521 1.000 91.608 0 245 GLU BBB CD 1 ? +ATOM 4779 O OE1 . GLU B 1 245 ? 0.444 72.562 50.557 1.000 93.606 0 245 GLU BBB OE1 1 ? +ATOM 4780 O OE2 . GLU B 1 245 ? -1.646 73.170 50.181 1.000 91.164 0 245 GLU BBB OE2 1 ? +ATOM 4781 N N . LEU B 1 246 ? 1.963 68.451 53.000 1.000 69.156 0 246 LEU BBB N 1 ? +ATOM 4782 C CA . LEU B 1 246 ? 2.590 67.180 53.316 1.000 66.909 0 246 LEU BBB CA 1 ? +ATOM 4783 C C . LEU B 1 246 ? 2.831 67.071 54.820 1.000 66.955 0 246 LEU BBB C 1 ? +ATOM 4784 O O . LEU B 1 246 ? 2.717 65.986 55.375 1.000 67.092 0 246 LEU BBB O 1 ? +ATOM 4785 C CB . LEU B 1 246 ? 3.887 67.029 52.511 1.000 64.697 0 246 LEU BBB CB 1 ? +ATOM 4786 C CG . LEU B 1 246 ? 4.675 65.734 52.738 1.000 63.539 0 246 LEU BBB CG 1 ? +ATOM 4787 C CD1 . LEU B 1 246 ? 3.799 64.495 52.588 1.000 61.693 0 246 LEU BBB CD1 1 ? +ATOM 4788 C CD2 . LEU B 1 246 ? 5.849 65.643 51.776 1.000 62.704 0 246 LEU BBB CD2 1 ? +ATOM 4789 N N . LEU B 1 247 ? 3.133 68.194 55.482 1.000 73.094 0 247 LEU BBB N 1 ? +ATOM 4790 C CA . LEU B 1 247 ? 3.491 68.191 56.896 1.000 77.493 0 247 LEU BBB CA 1 ? +ATOM 4791 C C . LEU B 1 247 ? 2.299 67.819 57.781 1.000 78.045 0 247 LEU BBB C 1 ? +ATOM 4792 O O . LEU B 1 247 ? 2.489 67.234 58.845 1.000 79.180 0 247 LEU BBB O 1 ? +ATOM 4793 C CB . LEU B 1 247 ? 4.051 69.567 57.275 1.000 79.652 0 247 LEU BBB CB 1 ? +ATOM 4794 C CG . LEU B 1 247 ? 5.425 69.898 56.690 1.000 81.568 0 247 LEU BBB CG 1 ? +ATOM 4795 C CD1 . LEU B 1 247 ? 5.827 71.333 57.005 1.000 82.975 0 247 LEU BBB CD1 1 ? +ATOM 4796 C CD2 . LEU B 1 247 ? 6.486 68.933 57.198 1.000 81.856 0 247 LEU BBB CD2 1 ? +ATOM 4797 N N . LYS B 1 248 ? 1.079 68.149 57.335 1.000 78.025 0 248 LYS BBB N 1 ? +ATOM 4798 C CA . LYS B 1 248 ? -0.130 67.868 58.096 1.000 81.060 0 248 LYS BBB CA 1 ? +ATOM 4799 C C . LYS B 1 248 ? -0.518 66.392 57.992 1.000 79.211 0 248 LYS BBB C 1 ? +ATOM 4800 O O . LYS B 1 248 ? -1.068 65.839 58.941 1.000 78.652 0 248 LYS BBB O 1 ? +ATOM 4801 C CB . LYS B 1 248 ? -1.265 68.778 57.617 1.000 85.281 0 248 LYS BBB CB 1 ? +ATOM 4802 C CG . LYS B 1 248 ? -1.113 70.237 58.029 1.000 90.713 0 248 LYS BBB CG 1 ? +ATOM 4803 C CD . LYS B 1 248 ? -1.935 71.210 57.210 1.000 93.281 0 248 LYS BBB CD 1 ? +ATOM 4804 C CE . LYS B 1 248 ? -1.628 72.653 57.554 1.000 95.258 0 248 LYS BBB CE 1 ? +ATOM 4805 N NZ . LYS B 1 248 ? -2.236 73.596 56.586 1.000 95.884 0 248 LYS BBB NZ 1 ? +ATOM 4806 N N . LYS B 1 249 ? -0.227 65.764 56.843 1.000 77.143 0 249 LYS BBB N 1 ? +ATOM 4807 C CA . LYS B 1 249 ? -0.590 64.376 56.588 1.000 76.403 0 249 LYS BBB CA 1 ? +ATOM 4808 C C . LYS B 1 249 ? 0.303 63.414 57.371 1.000 75.588 0 249 LYS BBB C 1 ? +ATOM 4809 O O . LYS B 1 249 ? -0.047 62.244 57.510 1.000 75.176 0 249 LYS BBB O 1 ? +ATOM 4810 C CB . LYS B 1 249 ? -0.479 64.044 55.096 1.000 75.906 0 249 LYS BBB CB 1 ? +ATOM 4811 C CG . LYS B 1 249 ? -1.502 64.719 54.193 1.000 76.638 0 249 LYS BBB CG 1 ? +ATOM 4812 C CD . LYS B 1 249 ? -1.223 64.501 52.720 1.000 75.880 0 249 LYS BBB CD 1 ? +ATOM 4813 C CE . LYS B 1 249 ? -2.167 65.253 51.805 1.000 76.680 0 249 LYS BBB CE 1 ? +ATOM 4814 N NZ . LYS B 1 249 ? -1.785 65.093 50.382 1.000 75.674 0 249 LYS BBB NZ 1 ? +ATOM 4815 N N . ILE B 1 250 ? 1.462 63.893 57.845 1.000 75.858 0 250 ILE BBB N 1 ? +ATOM 4816 C CA . ILE B 1 250 ? 2.342 63.088 58.680 1.000 76.820 0 250 ILE BBB CA 1 ? +ATOM 4817 C C . ILE B 1 250 ? 1.768 63.052 60.094 1.000 80.169 0 250 ILE BBB C 1 ? +ATOM 4818 O O . ILE B 1 250 ? 1.403 64.092 60.637 1.000 82.646 0 250 ILE BBB O 1 ? +ATOM 4819 C CB . ILE B 1 250 ? 3.785 63.631 58.660 1.000 75.665 0 250 ILE BBB CB 1 ? +ATOM 4820 C CG1 . ILE B 1 250 ? 4.378 63.618 57.248 1.000 73.199 0 250 ILE BBB CG1 1 ? +ATOM 4821 C CG2 . ILE B 1 250 ? 4.660 62.862 59.641 1.000 75.484 0 250 ILE BBB CG2 1 ? +ATOM 4822 C CD1 . ILE B 1 250 ? 5.679 64.377 57.114 1.000 72.535 0 250 ILE BBB CD1 1 ? +ATOM 4823 N N . SER B 1 251 ? 1.706 61.847 60.678 1.000 83.676 0 251 SER BBB N 1 ? +ATOM 4824 C CA . SER B 1 251 ? 1.078 61.632 61.974 1.000 89.181 0 251 SER BBB CA 1 ? +ATOM 4825 C C . SER B 1 251 ? 2.122 61.647 63.089 1.000 93.213 0 251 SER BBB C 1 ? +ATOM 4826 O O . SER B 1 251 ? 1.911 62.281 64.121 1.000 97.261 0 251 SER BBB O 1 ? +ATOM 4827 C CB . SER B 1 251 ? 0.287 60.350 61.987 1.000 89.174 0 251 SER BBB CB 1 ? +ATOM 4828 O OG . SER B 1 251 ? 1.134 59.228 61.780 1.000 89.684 0 251 SER BBB OG 1 ? +ATOM 4829 N N . SER B 1 252 ? 3.237 60.934 62.873 1.000 93.247 0 252 SER BBB N 1 ? +ATOM 4830 C CA . SER B 1 252 ? 4.342 60.886 63.820 1.000 93.945 0 252 SER BBB CA 1 ? +ATOM 4831 C C . SER B 1 252 ? 4.853 62.297 64.122 1.000 96.561 0 252 SER BBB C 1 ? +ATOM 4832 O O . SER B 1 252 ? 5.181 63.047 63.205 1.000 94.130 0 252 SER BBB O 1 ? +ATOM 4833 C CB . SER B 1 252 ? 5.444 60.000 63.292 1.000 92.415 0 252 SER BBB CB 1 ? +ATOM 4834 O OG . SER B 1 252 ? 6.639 60.166 64.039 1.000 92.718 0 252 SER BBB OG 1 ? +ATOM 4835 N N . GLU B 1 253 ? 4.928 62.636 65.417 1.000 100.898 0 253 GLU BBB N 1 ? +ATOM 4836 C CA . GLU B 1 253 ? 5.297 63.971 65.863 1.000 103.177 0 253 GLU BBB CA 1 ? +ATOM 4837 C C . GLU B 1 253 ? 6.814 64.143 65.771 1.000 101.895 0 253 GLU BBB C 1 ? +ATOM 4838 O O . GLU B 1 253 ? 7.290 65.211 65.390 1.000 98.024 0 253 GLU BBB O 1 ? +ATOM 4839 C CB . GLU B 1 253 ? 4.775 64.205 67.284 1.000 109.254 0 253 GLU BBB CB 1 ? +ATOM 4840 C CG . GLU B 1 253 ? 4.640 65.673 67.665 1.000 114.132 0 253 GLU BBB CG 1 ? +ATOM 4841 C CD . GLU B 1 253 ? 5.888 66.324 68.238 1.000 117.148 0 253 GLU BBB CD 1 ? +ATOM 4842 O OE1 . GLU B 1 253 ? 6.411 67.267 67.604 1.000 117.445 0 253 GLU BBB OE1 1 ? +ATOM 4843 O OE2 . GLU B 1 253 ? 6.324 65.897 69.326 1.000 118.407 0 253 GLU BBB OE2 1 ? +ATOM 4844 N N . SER B 1 254 ? 7.560 63.086 66.125 1.000 103.364 0 254 SER BBB N 1 ? +ATOM 4845 C CA . SER B 1 254 ? 9.010 63.062 65.980 1.000 102.302 0 254 SER BBB CA 1 ? +ATOM 4846 C C . SER B 1 254 ? 9.405 63.195 64.511 1.000 99.358 0 254 SER BBB C 1 ? +ATOM 4847 O O . SER B 1 254 ? 10.404 63.837 64.191 1.000 97.866 0 254 SER BBB O 1 ? +ATOM 4848 C CB . SER B 1 254 ? 9.607 61.811 66.583 1.000 101.249 0 254 SER BBB CB 1 ? +ATOM 4849 O OG . SER B 1 254 ? 9.648 61.899 68.000 1.000 103.606 0 254 SER BBB OG 1 ? +ATOM 4850 N N . ALA B 1 255 ? 8.616 62.567 63.632 1.000 96.618 0 255 ALA BBB N 1 ? +ATOM 4851 C CA . ALA B 1 255 ? 8.852 62.613 62.198 1.000 94.141 0 255 ALA BBB CA 1 ? +ATOM 4852 C C . ALA B 1 255 ? 8.598 64.019 61.655 1.000 92.954 0 255 ALA BBB C 1 ? +ATOM 4853 O O . ALA B 1 255 ? 9.354 64.498 60.816 1.000 92.300 0 255 ALA BBB O 1 ? +ATOM 4854 C CB . ALA B 1 255 ? 7.978 61.598 61.507 1.000 92.277 0 255 ALA BBB CB 1 ? +ATOM 4855 N N . ARG B 1 256 ? 7.535 64.671 62.139 1.000 92.328 0 256 ARG BBB N 1 ? +ATOM 4856 C CA . ARG B 1 256 ? 7.108 65.960 61.615 1.000 93.120 0 256 ARG BBB CA 1 ? +ATOM 4857 C C . ARG B 1 256 ? 8.039 67.071 62.097 1.000 92.979 0 256 ARG BBB C 1 ? +ATOM 4858 O O . ARG B 1 256 ? 8.363 67.971 61.326 1.000 89.155 0 256 ARG BBB O 1 ? +ATOM 4859 C CB . ARG B 1 256 ? 5.667 66.256 62.043 1.000 96.835 0 256 ARG BBB CB 1 ? +ATOM 4860 C CG . ARG B 1 256 ? 5.053 67.494 61.402 1.000 97.785 0 256 ARG BBB CG 1 ? +ATOM 4861 C CD . ARG B 1 256 ? 3.747 67.887 62.069 1.000 99.385 0 256 ARG BBB CD 1 ? +ATOM 4862 N NE . ARG B 1 256 ? 2.845 66.749 62.220 1.000 100.014 0 256 ARG BBB NE 1 ? +ATOM 4863 C CZ . ARG B 1 256 ? 2.539 66.146 63.370 1.000 99.972 0 256 ARG BBB CZ 1 ? +ATOM 4864 N NH1 . ARG B 1 256 ? 3.055 66.559 64.516 1.000 101.456 0 256 ARG BBB NH1 1 ? +ATOM 4865 N NH2 . ARG B 1 256 ? 1.709 65.116 63.369 1.000 97.548 0 256 ARG BBB NH2 1 ? +ATOM 4866 N N . ASN B 1 257 ? 8.449 67.017 63.372 1.000 94.992 0 257 ASN BBB N 1 ? +ATOM 4867 C CA . ASN B 1 257 ? 9.228 68.095 63.965 1.000 97.508 0 257 ASN BBB CA 1 ? +ATOM 4868 C C . ASN B 1 257 ? 10.676 67.994 63.482 1.000 97.239 0 257 ASN BBB C 1 ? +ATOM 4869 O O . ASN B 1 257 ? 11.366 69.008 63.387 1.000 98.590 0 257 ASN BBB O 1 ? +ATOM 4870 C CB . ASN B 1 257 ? 9.082 68.130 65.493 1.000 98.918 0 257 ASN BBB CB 1 ? +ATOM 4871 C CG . ASN B 1 257 ? 10.169 67.388 66.243 1.000 100.820 0 257 ASN BBB CG 1 ? +ATOM 4872 O OD1 . ASN B 1 257 ? 9.932 66.310 66.782 1.000 103.440 0 257 ASN BBB OD1 1 ? +ATOM 4873 N ND2 . ASN B 1 257 ? 11.358 67.966 66.304 1.000 101.798 0 257 ASN BBB ND2 1 ? +ATOM 4874 N N . TYR B 1 258 ? 11.125 66.770 63.174 1.000 96.512 0 258 TYR BBB N 1 ? +ATOM 4875 C CA . TYR B 1 258 ? 12.450 66.540 62.618 1.000 97.343 0 258 TYR BBB CA 1 ? +ATOM 4876 C C . TYR B 1 258 ? 12.566 67.230 61.259 1.000 96.853 0 258 TYR BBB C 1 ? +ATOM 4877 O O . TYR B 1 258 ? 13.534 67.945 61.010 1.000 96.540 0 258 TYR BBB O 1 ? +ATOM 4878 C CB . TYR B 1 258 ? 12.728 65.037 62.526 1.000 97.500 0 258 TYR BBB CB 1 ? +ATOM 4879 C CG . TYR B 1 258 ? 14.002 64.651 61.814 1.000 99.583 0 258 TYR BBB CG 1 ? +ATOM 4880 C CD1 . TYR B 1 258 ? 15.232 65.149 62.217 1.000 101.544 0 258 TYR BBB CD1 1 ? +ATOM 4881 C CD2 . TYR B 1 258 ? 13.984 63.767 60.746 1.000 101.199 0 258 TYR BBB CD2 1 ? +ATOM 4882 C CE1 . TYR B 1 258 ? 16.405 64.790 61.571 1.000 103.001 0 258 TYR BBB CE1 1 ? +ATOM 4883 C CE2 . TYR B 1 258 ? 15.147 63.397 60.090 1.000 101.478 0 258 TYR BBB CE2 1 ? +ATOM 4884 C CZ . TYR B 1 258 ? 16.364 63.911 60.502 1.000 101.821 0 258 TYR BBB CZ 1 ? +ATOM 4885 O OH . TYR B 1 258 ? 17.514 63.540 59.848 1.000 101.410 0 258 TYR BBB OH 1 ? +ATOM 4886 N N . ILE B 1 259 ? 11.570 67.013 60.391 1.000 95.657 0 259 ILE BBB N 1 ? +ATOM 4887 C CA . ILE B 1 259 ? 11.548 67.611 59.064 1.000 96.094 0 259 ILE BBB CA 1 ? +ATOM 4888 C C . ILE B 1 259 ? 11.461 69.131 59.191 1.000 95.526 0 259 ILE BBB C 1 ? +ATOM 4889 O O . ILE B 1 259 ? 12.164 69.852 58.489 1.000 97.448 0 259 ILE BBB O 1 ? +ATOM 4890 C CB . ILE B 1 259 ? 10.402 67.033 58.204 1.000 97.085 0 259 ILE BBB CB 1 ? +ATOM 4891 C CG1 . ILE B 1 259 ? 10.844 65.795 57.417 1.000 97.501 0 259 ILE BBB CG1 1 ? +ATOM 4892 C CG2 . ILE B 1 259 ? 9.822 68.086 57.269 1.000 95.401 0 259 ILE BBB CG2 1 ? +ATOM 4893 C CD1 . ILE B 1 259 ? 11.050 64.556 58.257 1.000 99.749 0 259 ILE BBB CD1 1 ? +ATOM 4894 N N . GLN B 1 260 ? 10.590 69.608 60.085 1.000 96.668 0 260 GLN BBB N 1 ? +ATOM 4895 C CA . GLN B 1 260 ? 10.365 71.034 60.254 1.000 97.625 0 260 GLN BBB CA 1 ? +ATOM 4896 C C . GLN B 1 260 ? 11.677 71.749 60.573 1.000 96.035 0 260 GLN BBB C 1 ? +ATOM 4897 O O . GLN B 1 260 ? 11.866 72.888 60.155 1.000 99.998 0 260 GLN BBB O 1 ? +ATOM 4898 C CB . GLN B 1 260 ? 9.318 71.286 61.340 1.000 101.382 0 260 GLN BBB CB 1 ? +ATOM 4899 C CG . GLN B 1 260 ? 7.885 71.222 60.823 1.000 103.971 0 260 GLN BBB CG 1 ? +ATOM 4900 C CD . GLN B 1 260 ? 6.817 71.300 61.891 1.000 108.263 0 260 GLN BBB CD 1 ? +ATOM 4901 O OE1 . GLN B 1 260 ? 5.656 71.578 61.598 1.000 110.678 0 260 GLN BBB OE1 1 ? +ATOM 4902 N NE2 . GLN B 1 260 ? 7.184 71.063 63.141 1.000 109.725 0 260 GLN BBB NE2 1 ? +ATOM 4903 N N . SER B 1 261 ? 12.579 71.081 61.305 1.000 91.540 0 261 SER BBB N 1 ? +ATOM 4904 C CA . SER B 1 261 ? 13.835 71.697 61.704 1.000 89.896 0 261 SER BBB CA 1 ? +ATOM 4905 C C . SER B 1 261 ? 14.708 72.007 60.485 1.000 88.053 0 261 SER BBB C 1 ? +ATOM 4906 O O . SER B 1 261 ? 15.358 73.050 60.448 1.000 86.435 0 261 SER BBB O 1 ? +ATOM 4907 C CB . SER B 1 261 ? 14.566 70.845 62.712 1.000 88.025 0 261 SER BBB CB 1 ? +ATOM 4908 O OG . SER B 1 261 ? 14.973 69.614 62.141 1.000 86.443 0 261 SER BBB OG 1 ? +ATOM 4909 N N . LEU B 1 262 ? 14.711 71.109 59.488 1.000 86.022 0 262 LEU BBB N 1 ? +ATOM 4910 C CA . LEU B 1 262 ? 15.544 71.273 58.303 1.000 85.414 0 262 LEU BBB CA 1 ? +ATOM 4911 C C . LEU B 1 262 ? 15.255 72.618 57.641 1.000 84.028 0 262 LEU BBB C 1 ? +ATOM 4912 O O . LEU B 1 262 ? 14.098 72.996 57.458 1.000 83.242 0 262 LEU BBB O 1 ? +ATOM 4913 C CB . LEU B 1 262 ? 15.304 70.124 57.314 1.000 86.221 0 262 LEU BBB CB 1 ? +ATOM 4914 C CG . LEU B 1 262 ? 16.129 68.852 57.532 1.000 87.004 0 262 LEU BBB CG 1 ? +ATOM 4915 C CD1 . LEU B 1 262 ? 17.616 69.167 57.664 1.000 87.221 0 262 LEU BBB CD1 1 ? +ATOM 4916 C CD2 . LEU B 1 262 ? 15.639 68.078 58.747 1.000 87.782 0 262 LEU BBB CD2 1 ? +ATOM 4917 N N . ALA B 1 263 ? 16.334 73.324 57.282 1.000 82.441 0 263 ALA BBB N 1 ? +ATOM 4918 C CA . ALA B 1 263 ? 16.235 74.631 56.656 1.000 78.936 0 263 ALA BBB CA 1 ? +ATOM 4919 C C . ALA B 1 263 ? 15.680 74.474 55.245 1.000 74.007 0 263 ALA BBB C 1 ? +ATOM 4920 O O . ALA B 1 263 ? 15.877 73.443 54.606 1.000 73.517 0 263 ALA BBB O 1 ? +ATOM 4921 C CB . ALA B 1 263 ? 17.585 75.302 56.651 1.000 80.456 0 263 ALA BBB CB 1 ? +ATOM 4922 N N . GLN B 1 264 ? 15.001 75.524 54.771 1.000 71.745 0 264 GLN BBB N 1 ? +ATOM 4923 C CA . GLN B 1 264 ? 14.282 75.485 53.509 1.000 68.225 0 264 GLN BBB CA 1 ? +ATOM 4924 C C . GLN B 1 264 ? 15.251 75.208 52.362 1.000 65.042 0 264 GLN BBB C 1 ? +ATOM 4925 O O . GLN B 1 264 ? 16.431 75.543 52.430 1.000 66.088 0 264 GLN BBB O 1 ? +ATOM 4926 C CB . GLN B 1 264 ? 13.530 76.796 53.262 1.000 68.953 0 264 GLN BBB CB 1 ? +ATOM 4927 C CG . GLN B 1 264 ? 12.490 77.129 54.324 1.000 71.135 0 264 GLN BBB CG 1 ? +ATOM 4928 C CD . GLN B 1 264 ? 11.518 75.996 54.550 1.000 70.563 0 264 GLN BBB CD 1 ? +ATOM 4929 O OE1 . GLN B 1 264 ? 10.947 75.454 53.607 1.000 69.829 0 264 GLN BBB OE1 1 ? +ATOM 4930 N NE2 . GLN B 1 264 ? 11.328 75.620 55.805 1.000 70.842 0 264 GLN BBB NE2 1 ? +ATOM 4931 N N . MET B 1 265 ? 14.715 74.577 51.314 1.000 60.869 0 265 MET BBB N 1 ? +ATOM 4932 C CA . MET B 1 265 ? 15.464 74.210 50.128 1.000 57.733 0 265 MET BBB CA 1 ? +ATOM 4933 C C . MET B 1 265 ? 14.494 74.230 48.951 1.000 52.669 0 265 MET BBB C 1 ? +ATOM 4934 O O . MET B 1 265 ? 13.432 73.617 49.016 1.000 50.177 0 265 MET BBB O 1 ? +ATOM 4935 C CB . MET B 1 265 ? 16.048 72.800 50.267 1.000 60.167 0 265 MET BBB CB 1 ? +ATOM 4936 C CG . MET B 1 265 ? 17.181 72.691 51.272 1.000 63.108 0 265 MET BBB CG 1 ? +ATOM 4937 S SD . MET B 1 265 ? 18.700 73.547 50.779 1.000 68.227 0 265 MET BBB SD 1 ? +ATOM 4938 C CE . MET B 1 265 ? 18.864 73.053 49.063 1.000 65.662 0 265 MET BBB CE 1 ? +ATOM 4939 N N . PRO B 1 266 ? 14.795 74.959 47.858 1.000 50.957 0 266 PRO BBB N 1 ? +ATOM 4940 C CA . PRO B 1 266 ? 13.903 74.982 46.698 1.000 49.956 0 266 PRO BBB CA 1 ? +ATOM 4941 C C . PRO B 1 266 ? 13.986 73.711 45.855 1.000 48.484 0 266 PRO BBB C 1 ? +ATOM 4942 O O . PRO B 1 266 ? 15.051 73.115 45.734 1.000 48.327 0 266 PRO BBB O 1 ? +ATOM 4943 C CB . PRO B 1 266 ? 14.393 76.206 45.906 1.000 49.441 0 266 PRO BBB CB 1 ? +ATOM 4944 C CG . PRO B 1 266 ? 15.859 76.336 46.275 1.000 49.546 0 266 PRO BBB CG 1 ? +ATOM 4945 C CD . PRO B 1 266 ? 15.968 75.834 47.699 1.000 50.014 0 266 PRO BBB CD 1 ? +ATOM 4946 N N . LYS B 1 267 ? 12.848 73.306 45.280 1.000 48.645 0 267 LYS BBB N 1 ? +ATOM 4947 C CA . LYS B 1 267 ? 12.819 72.219 44.320 1.000 49.385 0 267 LYS BBB CA 1 ? +ATOM 4948 C C . LYS B 1 267 ? 13.598 72.640 43.077 1.000 50.902 0 267 LYS BBB C 1 ? +ATOM 4949 O O . LYS B 1 267 ? 13.257 73.635 42.443 1.000 52.683 0 267 LYS BBB O 1 ? +ATOM 4950 C CB . LYS B 1 267 ? 11.388 71.868 43.903 1.000 49.544 0 267 LYS BBB CB 1 ? +ATOM 4951 C CG . LYS B 1 267 ? 11.282 70.642 43.002 1.000 49.595 0 267 LYS BBB CG 1 ? +ATOM 4952 C CD . LYS B 1 267 ? 10.273 70.759 41.878 1.000 50.396 0 267 LYS BBB CD 1 ? +ATOM 4953 C CE . LYS B 1 267 ? 10.354 69.597 40.906 1.000 51.171 0 267 LYS BBB CE 1 ? +ATOM 4954 N NZ . LYS B 1 267 ? 10.152 70.026 39.500 1.000 51.593 0 267 LYS BBB NZ 1 ? +ATOM 4955 N N . MET B 1 268 ? 14.629 71.864 42.731 1.000 51.442 0 268 MET BBB N 1 ? +ATOM 4956 C CA . MET B 1 268 ? 15.492 72.186 41.609 1.000 50.952 0 268 MET BBB CA 1 ? +ATOM 4957 C C . MET B 1 268 ? 14.743 71.932 40.307 1.000 49.862 0 268 MET BBB C 1 ? +ATOM 4958 O O . MET B 1 268 ? 13.718 71.262 40.296 1.000 50.676 0 268 MET BBB O 1 ? +ATOM 4959 C CB . MET B 1 268 ? 16.765 71.336 41.636 1.000 53.032 0 268 MET BBB CB 1 ? +ATOM 4960 C CG . MET B 1 268 ? 17.878 71.931 42.478 1.000 55.294 0 268 MET BBB CG 1 ? +ATOM 4961 S SD . MET B 1 268 ? 19.361 70.881 42.485 1.000 59.953 0 268 MET BBB SD 1 ? +ATOM 4962 C CE . MET B 1 268 ? 20.332 71.681 43.764 1.000 61.981 0 268 MET BBB CE 1 ? +ATOM 4963 N N . ASN B 1 269 ? 15.270 72.500 39.221 1.000 51.811 0 269 ASN BBB N 1 ? +ATOM 4964 C CA . ASN B 1 269 ? 14.780 72.258 37.877 1.000 52.208 0 269 ASN BBB CA 1 ? +ATOM 4965 C C . ASN B 1 269 ? 15.509 71.036 37.321 1.000 50.492 0 269 ASN BBB C 1 ? +ATOM 4966 O O . ASN B 1 269 ? 16.726 71.067 37.163 1.000 49.214 0 269 ASN BBB O 1 ? +ATOM 4967 C CB . ASN B 1 269 ? 15.000 73.493 37.001 1.000 55.034 0 269 ASN BBB CB 1 ? +ATOM 4968 C CG . ASN B 1 269 ? 14.200 73.468 35.717 1.000 59.170 0 269 ASN BBB CG 1 ? +ATOM 4969 O OD1 . ASN B 1 269 ? 12.984 73.646 35.735 1.000 64.739 0 269 ASN BBB OD1 1 ? +ATOM 4970 N ND2 . ASN B 1 269 ? 14.873 73.281 34.595 1.000 60.389 0 269 ASN BBB ND2 1 ? +ATOM 4971 N N . PHE B 1 270 ? 14.762 69.966 37.025 1.000 49.400 0 270 PHE BBB N 1 ? +ATOM 4972 C CA . PHE B 1 270 ? 15.363 68.694 36.653 1.000 48.391 0 270 PHE BBB CA 1 ? +ATOM 4973 C C . PHE B 1 270 ? 16.000 68.759 35.262 1.000 50.008 0 270 PHE BBB C 1 ? +ATOM 4974 O O . PHE B 1 270 ? 16.935 68.015 34.990 1.000 50.300 0 270 PHE BBB O 1 ? +ATOM 4975 C CB . PHE B 1 270 ? 14.336 67.561 36.721 1.000 46.211 0 270 PHE BBB CB 1 ? +ATOM 4976 C CG . PHE B 1 270 ? 13.905 67.143 38.105 1.000 45.508 0 270 PHE BBB CG 1 ? +ATOM 4977 C CD1 . PHE B 1 270 ? 14.094 67.965 39.209 1.000 45.701 0 270 PHE BBB CD1 1 ? +ATOM 4978 C CD2 . PHE B 1 270 ? 13.307 65.906 38.303 1.000 43.493 0 270 PHE BBB CD2 1 ? +ATOM 4979 C CE1 . PHE B 1 270 ? 13.683 67.566 40.471 1.000 44.466 0 270 PHE BBB CE1 1 ? +ATOM 4980 C CE2 . PHE B 1 270 ? 12.895 65.511 39.565 1.000 43.443 0 270 PHE BBB CE2 1 ? +ATOM 4981 C CZ . PHE B 1 270 ? 13.083 66.342 40.647 1.000 44.008 0 270 PHE BBB CZ 1 ? +ATOM 4982 N N . ALA B 1 271 ? 15.511 69.644 34.382 1.000 53.424 0 271 ALA BBB N 1 ? +ATOM 4983 C CA . ALA B 1 271 ? 16.080 69.800 33.048 1.000 54.666 0 271 ALA BBB CA 1 ? +ATOM 4984 C C . ALA B 1 271 ? 17.557 70.187 33.121 1.000 55.676 0 271 ALA BBB C 1 ? +ATOM 4985 O O . ALA B 1 271 ? 18.353 69.752 32.289 1.000 56.830 0 271 ALA BBB O 1 ? +ATOM 4986 C CB . ALA B 1 271 ? 15.297 70.822 32.260 1.000 55.305 0 271 ALA BBB CB 1 ? +ATOM 4987 N N . ASN B 1 272 ? 17.913 71.003 34.122 1.000 56.827 0 272 ASN BBB N 1 ? +ATOM 4988 C CA . ASN B 1 272 ? 19.286 71.446 34.305 1.000 58.915 0 272 ASN BBB CA 1 ? +ATOM 4989 C C . ASN B 1 272 ? 20.123 70.341 34.949 1.000 59.447 0 272 ASN BBB C 1 ? +ATOM 4990 O O . ASN B 1 272 ? 21.299 70.203 34.629 1.000 66.059 0 272 ASN BBB O 1 ? +ATOM 4991 C CB . ASN B 1 272 ? 19.353 72.750 35.104 1.000 60.288 0 272 ASN BBB CB 1 ? +ATOM 4992 C CG . ASN B 1 272 ? 18.673 73.902 34.390 1.000 60.110 0 272 ASN BBB CG 1 ? +ATOM 4993 O OD1 . ASN B 1 272 ? 18.856 74.087 33.185 1.000 56.708 0 272 ASN BBB OD1 1 ? +ATOM 4994 N ND2 . ASN B 1 272 ? 17.870 74.664 35.116 1.000 60.092 0 272 ASN BBB ND2 1 ? +ATOM 4995 N N . VAL B 1 273 ? 19.514 69.555 35.844 1.000 58.479 0 273 VAL BBB N 1 ? +ATOM 4996 C CA . VAL B 1 273 ? 20.204 68.469 36.527 1.000 57.683 0 273 VAL BBB CA 1 ? +ATOM 4997 C C . VAL B 1 273 ? 20.448 67.312 35.556 1.000 56.631 0 273 VAL BBB C 1 ? +ATOM 4998 O O . VAL B 1 273 ? 21.479 66.650 35.636 1.000 57.431 0 273 VAL BBB O 1 ? +ATOM 4999 C CB . VAL B 1 273 ? 19.415 68.018 37.774 1.000 56.959 0 273 VAL BBB CB 1 ? +ATOM 5000 C CG1 . VAL B 1 273 ? 19.984 66.752 38.398 1.000 56.106 0 273 VAL BBB CG1 1 ? +ATOM 5001 C CG2 . VAL B 1 273 ? 19.324 69.130 38.811 1.000 56.354 0 273 VAL BBB CG2 1 ? +ATOM 5002 N N . PHE B 1 274 ? 19.489 67.061 34.656 1.000 56.804 0 274 PHE BBB N 1 ? +ATOM 5003 C CA . PHE B 1 274 ? 19.602 66.017 33.644 1.000 56.509 0 274 PHE BBB CA 1 ? +ATOM 5004 C C . PHE B 1 274 ? 19.760 66.672 32.274 1.000 59.874 0 274 PHE BBB C 1 ? +ATOM 5005 O O . PHE B 1 274 ? 18.821 66.713 31.480 1.000 61.038 0 274 PHE BBB O 1 ? +ATOM 5006 C CB . PHE B 1 274 ? 18.380 65.094 33.702 1.000 53.546 0 274 PHE BBB CB 1 ? +ATOM 5007 C CG . PHE B 1 274 ? 18.149 64.463 35.052 1.000 51.551 0 274 PHE BBB CG 1 ? +ATOM 5008 C CD1 . PHE B 1 274 ? 18.926 63.397 35.478 1.000 49.236 0 274 PHE BBB CD1 1 ? +ATOM 5009 C CD2 . PHE B 1 274 ? 17.184 64.965 35.916 1.000 48.178 0 274 PHE BBB CD2 1 ? +ATOM 5010 C CE1 . PHE B 1 274 ? 18.720 62.831 36.727 1.000 48.270 0 274 PHE BBB CE1 1 ? +ATOM 5011 C CE2 . PHE B 1 274 ? 16.984 64.400 37.166 1.000 46.408 0 274 PHE BBB CE2 1 ? +ATOM 5012 C CZ . PHE B 1 274 ? 17.752 63.336 37.569 1.000 47.700 0 274 PHE BBB CZ 1 ? +ATOM 5013 N N . ILE B 1 275 ? 20.965 67.194 32.020 1.000 64.183 0 275 ILE BBB N 1 ? +ATOM 5014 C CA . ILE B 1 275 ? 21.222 68.053 30.873 1.000 66.362 0 275 ILE BBB CA 1 ? +ATOM 5015 C C . ILE B 1 275 ? 21.360 67.191 29.617 1.000 64.799 0 275 ILE BBB C 1 ? +ATOM 5016 O O . ILE B 1 275 ? 22.006 66.145 29.640 1.000 67.050 0 275 ILE BBB O 1 ? +ATOM 5017 C CB . ILE B 1 275 ? 22.460 68.942 31.131 1.000 72.304 0 275 ILE BBB CB 1 ? +ATOM 5018 C CG1 . ILE B 1 275 ? 22.641 70.015 30.050 1.000 75.627 0 275 ILE BBB CG1 1 ? +ATOM 5019 C CG2 . ILE B 1 275 ? 23.727 68.110 31.313 1.000 72.722 0 275 ILE BBB CG2 1 ? +ATOM 5020 C CD1 . ILE B 1 275 ? 21.555 71.073 30.022 1.000 75.366 0 275 ILE BBB CD1 1 ? +ATOM 5021 N N . GLY B 1 276 ? 20.716 67.632 28.528 1.000 62.997 0 276 GLY BBB N 1 ? +ATOM 5022 C CA . GLY B 1 276 ? 20.712 66.905 27.267 1.000 61.380 0 276 GLY BBB CA 1 ? +ATOM 5023 C C . GLY B 1 276 ? 19.603 65.854 27.190 1.000 60.036 0 276 GLY BBB C 1 ? +ATOM 5024 O O . GLY B 1 276 ? 19.308 65.341 26.113 1.000 59.420 0 276 GLY BBB O 1 ? +ATOM 5025 N N . ALA B 1 277 ? 18.980 65.551 28.335 1.000 55.087 0 277 ALA BBB N 1 ? +ATOM 5026 C CA . ALA B 1 277 ? 18.069 64.429 28.442 1.000 53.676 0 277 ALA BBB CA 1 ? +ATOM 5027 C C . ALA B 1 277 ? 16.762 64.729 27.711 1.000 53.306 0 277 ALA BBB C 1 ? +ATOM 5028 O O . ALA B 1 277 ? 16.354 65.882 27.597 1.000 56.662 0 277 ALA BBB O 1 ? +ATOM 5029 C CB . ALA B 1 277 ? 17.827 64.126 29.899 1.000 53.946 0 277 ALA BBB CB 1 ? +ATOM 5030 N N . ASN B 1 278 ? 16.114 63.665 27.228 1.000 51.864 0 278 ASN BBB N 1 ? +ATOM 5031 C CA . ASN B 1 278 ? 14.792 63.738 26.628 1.000 51.223 0 278 ASN BBB CA 1 ? +ATOM 5032 C C . ASN B 1 278 ? 13.859 64.539 27.538 1.000 49.976 0 278 ASN BBB C 1 ? +ATOM 5033 O O . ASN B 1 278 ? 13.718 64.233 28.721 1.000 48.213 0 278 ASN BBB O 1 ? +ATOM 5034 C CB . ASN B 1 278 ? 14.236 62.332 26.387 1.000 51.731 0 278 ASN BBB CB 1 ? +ATOM 5035 C CG . ASN B 1 278 ? 12.955 62.309 25.584 1.000 51.034 0 278 ASN BBB CG 1 ? +ATOM 5036 O OD1 . ASN B 1 278 ? 12.137 63.219 25.681 1.000 52.402 0 278 ASN BBB OD1 1 ? +ATOM 5037 N ND2 . ASN B 1 278 ? 12.768 61.267 24.791 1.000 50.911 0 278 ASN BBB ND2 1 ? +ATOM 5038 N N . PRO B 1 279 ? 13.195 65.601 27.027 1.000 49.049 0 279 PRO BBB N 1 ? +ATOM 5039 C CA . PRO B 1 279 ? 12.246 66.368 27.839 1.000 47.826 0 279 PRO BBB CA 1 ? +ATOM 5040 C C . PRO B 1 279 ? 11.138 65.526 28.476 1.000 45.623 0 279 PRO BBB C 1 ? +ATOM 5041 O O . PRO B 1 279 ? 10.659 65.847 29.564 1.000 45.385 0 279 PRO BBB O 1 ? +ATOM 5042 C CB . PRO B 1 279 ? 11.636 67.365 26.841 1.000 48.386 0 279 PRO BBB CB 1 ? +ATOM 5043 C CG . PRO B 1 279 ? 12.674 67.494 25.745 1.000 48.815 0 279 PRO BBB CG 1 ? +ATOM 5044 C CD . PRO B 1 279 ? 13.355 66.145 25.669 1.000 47.540 0 279 PRO BBB CD 1 ? +ATOM 5045 N N . LEU B 1 280 ? 10.718 64.466 27.774 1.000 43.533 0 280 LEU BBB N 1 ? +ATOM 5046 C CA . LEU B 1 280 ? 9.659 63.588 28.250 1.000 41.536 0 280 LEU BBB CA 1 ? +ATOM 5047 C C . LEU B 1 280 ? 10.151 62.766 29.442 1.000 38.328 0 280 LEU BBB C 1 ? +ATOM 5048 O O . LEU B 1 280 ? 9.408 62.540 30.394 1.000 35.999 0 280 LEU BBB O 1 ? +ATOM 5049 C CB . LEU B 1 280 ? 9.200 62.696 27.091 1.000 42.007 0 280 LEU BBB CB 1 ? +ATOM 5050 C CG . LEU B 1 280 ? 8.525 63.423 25.924 1.000 43.280 0 280 LEU BBB CG 1 ? +ATOM 5051 C CD1 . LEU B 1 280 ? 8.118 62.446 24.827 1.000 43.130 0 280 LEU BBB CD1 1 ? +ATOM 5052 C CD2 . LEU B 1 280 ? 7.309 64.211 26.396 1.000 43.689 0 280 LEU BBB CD2 1 ? +ATOM 5053 N N . ALA B 1 281 ? 11.417 62.342 29.389 1.000 37.797 0 281 ALA BBB N 1 ? +ATOM 5054 C CA . ALA B 1 281 ? 12.043 61.627 30.491 1.000 36.972 0 281 ALA BBB CA 1 ? +ATOM 5055 C C . ALA B 1 281 ? 12.111 62.524 31.725 1.000 36.182 0 281 ALA BBB C 1 ? +ATOM 5056 O O . ALA B 1 281 ? 11.698 62.121 32.804 1.000 37.059 0 281 ALA BBB O 1 ? +ATOM 5057 C CB . ALA B 1 281 ? 13.412 61.149 30.074 1.000 36.429 0 281 ALA BBB CB 1 ? +ATOM 5058 N N . VAL B 1 282 ? 12.611 63.752 31.554 1.000 36.200 0 282 VAL BBB N 1 ? +ATOM 5059 C CA . VAL B 1 282 ? 12.704 64.711 32.645 1.000 36.546 0 282 VAL BBB CA 1 ? +ATOM 5060 C C . VAL B 1 282 ? 11.317 64.947 33.249 1.000 36.368 0 282 VAL BBB C 1 ? +ATOM 5061 O O . VAL B 1 282 ? 11.162 64.972 34.465 1.000 36.606 0 282 VAL BBB O 1 ? +ATOM 5062 C CB . VAL B 1 282 ? 13.352 66.029 32.175 1.000 36.742 0 282 VAL BBB CB 1 ? +ATOM 5063 C CG1 . VAL B 1 282 ? 13.246 67.129 33.222 1.000 37.637 0 282 VAL BBB CG1 1 ? +ATOM 5064 C CG2 . VAL B 1 282 ? 14.805 65.827 31.769 1.000 36.508 0 282 VAL BBB CG2 1 ? +ATOM 5065 N N . ASP B 1 283 ? 10.313 65.128 32.391 1.000 36.939 0 283 ASP BBB N 1 ? +ATOM 5066 C CA . ASP B 1 283 ? 8.944 65.302 32.842 1.000 38.179 0 283 ASP BBB CA 1 ? +ATOM 5067 C C . ASP B 1 283 ? 8.510 64.102 33.685 1.000 36.380 0 283 ASP BBB C 1 ? +ATOM 5068 O O . ASP B 1 283 ? 7.817 64.273 34.686 1.000 37.120 0 283 ASP BBB O 1 ? +ATOM 5069 C CB . ASP B 1 283 ? 8.003 65.513 31.654 1.000 41.418 0 283 ASP BBB CB 1 ? +ATOM 5070 C CG . ASP B 1 283 ? 6.565 65.765 32.070 1.000 45.752 0 283 ASP BBB CG 1 ? +ATOM 5071 O OD1 . ASP B 1 283 ? 6.320 66.817 32.699 1.000 52.979 0 283 ASP BBB OD1 1 ? +ATOM 5072 O OD2 . ASP B 1 283 ? 5.709 64.896 31.799 1.000 44.325 0 283 ASP BBB OD2 1 ? +ATOM 5073 N N . LEU B 1 284 ? 8.892 62.888 33.268 1.000 34.217 0 284 LEU BBB N 1 ? +ATOM 5074 C CA . LEU B 1 284 ? 8.475 61.677 33.961 1.000 32.433 0 284 LEU BBB CA 1 ? +ATOM 5075 C C . LEU B 1 284 ? 9.187 61.561 35.310 1.000 31.995 0 284 LEU BBB C 1 ? +ATOM 5076 O O . LEU B 1 284 ? 8.559 61.220 36.305 1.000 30.203 0 284 LEU BBB O 1 ? +ATOM 5077 C CB . LEU B 1 284 ? 8.750 60.461 33.074 1.000 31.190 0 284 LEU BBB CB 1 ? +ATOM 5078 C CG . LEU B 1 284 ? 8.423 59.095 33.681 1.000 30.634 0 284 LEU BBB CG 1 ? +ATOM 5079 C CD1 . LEU B 1 284 ? 6.995 59.043 34.205 1.000 30.998 0 284 LEU BBB CD1 1 ? +ATOM 5080 C CD2 . LEU B 1 284 ? 8.639 57.992 32.656 1.000 30.229 0 284 LEU BBB CD2 1 ? +ATOM 5081 N N . LEU B 1 285 ? 10.492 61.856 35.333 1.000 33.064 0 285 LEU BBB N 1 ? +ATOM 5082 C CA . LEU B 1 285 ? 11.266 61.916 36.564 1.000 34.750 0 285 LEU BBB CA 1 ? +ATOM 5083 C C . LEU B 1 285 ? 10.626 62.860 37.581 1.000 36.111 0 285 LEU BBB C 1 ? +ATOM 5084 O O . LEU B 1 285 ? 10.627 62.561 38.770 1.000 34.712 0 285 LEU BBB O 1 ? +ATOM 5085 C CB . LEU B 1 285 ? 12.695 62.357 36.228 1.000 36.118 0 285 LEU BBB CB 1 ? +ATOM 5086 C CG . LEU B 1 285 ? 13.630 61.230 35.794 1.000 38.468 0 285 LEU BBB CG 1 ? +ATOM 5087 C CD1 . LEU B 1 285 ? 15.009 61.769 35.457 1.000 39.641 0 285 LEU BBB CD1 1 ? +ATOM 5088 C CD2 . LEU B 1 285 ? 13.743 60.161 36.877 1.000 38.983 0 285 LEU BBB CD2 1 ? +ATOM 5089 N N . GLU B 1 286 ? 10.058 63.977 37.102 1.000 38.586 0 286 GLU BBB N 1 ? +ATOM 5090 C CA . GLU B 1 286 ? 9.460 64.984 37.966 1.000 40.947 0 286 GLU BBB CA 1 ? +ATOM 5091 C C . GLU B 1 286 ? 8.176 64.457 38.596 1.000 39.197 0 286 GLU BBB C 1 ? +ATOM 5092 O O . GLU B 1 286 ? 7.805 64.879 39.688 1.000 40.640 0 286 GLU BBB O 1 ? +ATOM 5093 C CB . GLU B 1 286 ? 9.191 66.279 37.196 1.000 44.652 0 286 GLU BBB CB 1 ? +ATOM 5094 C CG . GLU B 1 286 ? 10.441 67.111 36.971 1.000 48.663 0 286 GLU BBB CG 1 ? +ATOM 5095 C CD . GLU B 1 286 ? 10.296 68.316 36.053 1.000 54.752 0 286 GLU BBB CD 1 ? +ATOM 5096 O OE1 . GLU B 1 286 ? 11.205 69.182 36.074 1.000 58.489 0 286 GLU BBB OE1 1 ? +ATOM 5097 O OE2 . GLU B 1 286 ? 9.293 68.385 35.303 1.000 58.313 0 286 GLU BBB OE2 1 ? +ATOM 5098 N N . LYS B 1 287 ? 7.508 63.530 37.912 1.000 38.250 0 287 LYS BBB N 1 ? +ATOM 5099 C CA . LYS B 1 287 ? 6.282 62.944 38.431 1.000 38.776 0 287 LYS BBB CA 1 ? +ATOM 5100 C C . LYS B 1 287 ? 6.581 61.769 39.366 1.000 34.796 0 287 LYS BBB C 1 ? +ATOM 5101 O O . LYS B 1 287 ? 5.761 61.430 40.218 1.000 32.811 0 287 LYS BBB O 1 ? +ATOM 5102 C CB . LYS B 1 287 ? 5.373 62.590 37.252 1.000 41.084 0 287 LYS BBB CB 1 ? +ATOM 5103 C CG . LYS B 1 287 ? 4.579 63.783 36.749 1.000 43.781 0 287 LYS BBB CG 1 ? +ATOM 5104 C CD . LYS B 1 287 ? 4.136 63.694 35.316 1.000 47.660 0 287 LYS BBB CD 1 ? +ATOM 5105 C CE . LYS B 1 287 ? 2.960 64.604 35.019 1.000 50.886 0 287 LYS BBB CE 1 ? +ATOM 5106 N NZ . LYS B 1 287 ? 3.075 65.913 35.710 1.000 52.986 0 287 LYS BBB NZ 1 ? +ATOM 5107 N N . MET B 1 288 ? 7.772 61.179 39.243 1.000 33.107 0 288 MET BBB N 1 ? +ATOM 5108 C CA . MET B 1 288 ? 8.126 60.017 40.042 1.000 33.268 0 288 MET BBB CA 1 ? +ATOM 5109 C C . MET B 1 288 ? 8.791 60.457 41.348 1.000 32.974 0 288 MET BBB C 1 ? +ATOM 5110 O O . MET B 1 288 ? 8.472 59.943 42.417 1.000 31.149 0 288 MET BBB O 1 ? +ATOM 5111 C CB . MET B 1 288 ? 9.044 59.082 39.245 1.000 33.250 0 288 MET BBB CB 1 ? +ATOM 5112 C CG . MET B 1 288 ? 8.285 58.311 38.183 1.000 34.441 0 288 MET BBB CG 1 ? +ATOM 5113 S SD . MET B 1 288 ? 9.243 57.097 37.235 1.000 37.886 0 288 MET BBB SD 1 ? +ATOM 5114 C CE . MET B 1 288 ? 10.700 58.051 36.821 1.000 38.275 0 288 MET BBB CE 1 ? +ATOM 5115 N N . LEU B 1 289 ? 9.708 61.427 41.269 1.000 33.359 0 289 LEU BBB N 1 ? +ATOM 5116 C CA . LEU B 1 289 ? 10.484 61.819 42.436 1.000 34.031 0 289 LEU BBB CA 1 ? +ATOM 5117 C C . LEU B 1 289 ? 9.786 62.956 43.178 1.000 34.826 0 289 LEU BBB C 1 ? +ATOM 5118 O O . LEU B 1 289 ? 10.241 64.093 43.195 1.000 34.327 0 289 LEU BBB O 1 ? +ATOM 5119 C CB . LEU B 1 289 ? 11.898 62.183 41.975 1.000 32.897 0 289 LEU BBB CB 1 ? +ATOM 5120 C CG . LEU B 1 289 ? 12.692 61.016 41.392 1.000 31.517 0 289 LEU BBB CG 1 ? +ATOM 5121 C CD1 . LEU B 1 289 ? 14.090 61.463 41.009 1.000 32.309 0 289 LEU BBB CD1 1 ? +ATOM 5122 C CD2 . LEU B 1 289 ? 12.758 59.846 42.362 1.000 30.480 0 289 LEU BBB CD2 1 ? +ATOM 5123 N N . VAL B 1 290 ? 8.672 62.607 43.818 1.000 37.600 0 290 VAL BBB N 1 ? +ATOM 5124 C CA . VAL B 1 290 ? 7.881 63.548 44.593 1.000 39.313 0 290 VAL BBB CA 1 ? +ATOM 5125 C C . VAL B 1 290 ? 7.683 62.966 45.994 1.000 39.895 0 290 VAL BBB C 1 ? +ATOM 5126 O O . VAL B 1 290 ? 7.524 61.756 46.165 1.000 37.844 0 290 VAL BBB O 1 ? +ATOM 5127 C CB . VAL B 1 290 ? 6.562 63.870 43.858 1.000 39.466 0 290 VAL BBB CB 1 ? +ATOM 5128 C CG1 . VAL B 1 290 ? 5.354 63.930 44.777 1.000 40.843 0 290 VAL BBB CG1 1 ? +ATOM 5129 C CG2 . VAL B 1 290 ? 6.683 65.155 43.057 1.000 39.445 0 290 VAL BBB CG2 1 ? +ATOM 5130 N N . LEU B 1 291 ? 7.717 63.854 46.992 1.000 40.858 0 291 LEU BBB N 1 ? +ATOM 5131 C CA . LEU B 1 291 ? 7.750 63.460 48.390 1.000 42.306 0 291 LEU BBB CA 1 ? +ATOM 5132 C C . LEU B 1 291 ? 6.385 62.958 48.834 1.000 44.305 0 291 LEU BBB C 1 ? +ATOM 5133 O O . LEU B 1 291 ? 6.318 62.022 49.630 1.000 45.902 0 291 LEU BBB O 1 ? +ATOM 5134 C CB . LEU B 1 291 ? 8.206 64.649 49.242 1.000 43.555 0 291 LEU BBB CB 1 ? +ATOM 5135 C CG . LEU B 1 291 ? 9.626 64.559 49.794 1.000 44.171 0 291 LEU BBB CG 1 ? +ATOM 5136 C CD1 . LEU B 1 291 ? 10.600 64.104 48.736 1.000 44.276 0 291 LEU BBB CD1 1 ? +ATOM 5137 C CD2 . LEU B 1 291 ? 10.073 65.895 50.357 1.000 45.638 0 291 LEU BBB CD2 1 ? +ATOM 5138 N N . ASP B 1 292 ? 5.320 63.586 48.318 1.000 45.586 0 292 ASP BBB N 1 ? +ATOM 5139 C CA . ASP B 1 292 ? 3.963 63.308 48.761 1.000 48.299 0 292 ASP BBB CA 1 ? +ATOM 5140 C C . ASP B 1 292 ? 3.422 62.091 48.014 1.000 48.326 0 292 ASP BBB C 1 ? +ATOM 5141 O O . ASP B 1 292 ? 3.246 62.133 46.798 1.000 46.161 0 292 ASP BBB O 1 ? +ATOM 5142 C CB . ASP B 1 292 ? 3.062 64.531 48.568 1.000 50.542 0 292 ASP BBB CB 1 ? +ATOM 5143 C CG . ASP B 1 292 ? 1.679 64.400 49.190 1.000 54.403 0 292 ASP BBB CG 1 ? +ATOM 5144 O OD1 . ASP B 1 292 ? 1.427 63.388 49.882 1.000 55.808 0 292 ASP BBB OD1 1 ? +ATOM 5145 O OD2 . ASP B 1 292 ? 0.864 65.324 48.996 1.000 58.005 0 292 ASP BBB OD2 1 ? +ATOM 5146 N N . SER B 1 293 ? 3.131 61.027 48.774 1.000 51.038 0 293 SER BBB N 1 ? +ATOM 5147 C CA . SER B 1 293 ? 2.693 59.746 48.235 1.000 51.272 0 293 SER BBB CA 1 ? +ATOM 5148 C C . SER B 1 293 ? 1.336 59.860 47.545 1.000 50.492 0 293 SER BBB C 1 ? +ATOM 5149 O O . SER B 1 293 ? 1.062 59.101 46.620 1.000 51.410 0 293 SER BBB O 1 ? +ATOM 5150 C CB . SER B 1 293 ? 2.635 58.705 49.320 1.000 52.981 0 293 SER BBB CB 1 ? +ATOM 5151 O OG . SER B 1 293 ? 3.909 58.536 49.921 1.000 55.481 0 293 SER BBB OG 1 ? +ATOM 5152 N N . ASP B 1 294 ? 0.487 60.783 48.017 1.000 49.896 0 294 ASP BBB N 1 ? +ATOM 5153 C CA . ASP B 1 294 ? -0.803 61.035 47.391 1.000 50.896 0 294 ASP BBB CA 1 ? +ATOM 5154 C C . ASP B 1 294 ? -0.622 61.660 46.007 1.000 47.121 0 294 ASP BBB C 1 ? +ATOM 5155 O O . ASP B 1 294 ? -1.493 61.493 45.158 1.000 46.344 0 294 ASP BBB O 1 ? +ATOM 5156 C CB . ASP B 1 294 ? -1.686 61.947 48.249 1.000 56.094 0 294 ASP BBB CB 1 ? +ATOM 5157 C CG . ASP B 1 294 ? -2.334 61.279 49.453 1.000 60.828 0 294 ASP BBB CG 1 ? +ATOM 5158 O OD1 . ASP B 1 294 ? -2.328 60.027 49.519 1.000 62.832 0 294 ASP BBB OD1 1 ? +ATOM 5159 O OD2 . ASP B 1 294 ? -2.845 62.021 50.323 1.000 63.569 0 294 ASP BBB OD2 1 ? +ATOM 5160 N N . LYS B 1 295 ? 0.497 62.374 45.796 1.000 43.466 0 295 LYS BBB N 1 ? +ATOM 5161 C CA . LYS B 1 295 ? 0.746 63.119 44.567 1.000 41.405 0 295 LYS BBB CA 1 ? +ATOM 5162 C C . LYS B 1 295 ? 1.621 62.342 43.586 1.000 35.969 0 295 LYS BBB C 1 ? +ATOM 5163 O O . LYS B 1 295 ? 1.731 62.745 42.428 1.000 34.614 0 295 LYS BBB O 1 ? +ATOM 5164 C CB . LYS B 1 295 ? 1.460 64.444 44.864 1.000 44.917 0 295 LYS BBB CB 1 ? +ATOM 5165 C CG . LYS B 1 295 ? 0.575 65.681 44.911 1.000 48.529 0 295 LYS BBB CG 1 ? +ATOM 5166 C CD . LYS B 1 295 ? -0.506 65.644 45.966 1.000 52.668 0 295 LYS BBB CD 1 ? +ATOM 5167 C CE . LYS B 1 295 ? -1.465 66.814 45.863 1.000 57.505 0 295 LYS BBB CE 1 ? +ATOM 5168 N NZ . LYS B 1 295 ? -0.766 68.124 45.870 1.000 58.540 0 295 LYS BBB NZ 1 ? +ATOM 5169 N N . ARG B 1 296 ? 2.277 61.270 44.052 1.000 31.741 0 296 ARG BBB N 1 ? +ATOM 5170 C CA . ARG B 1 296 ? 3.270 60.577 43.242 1.000 28.717 0 296 ARG BBB CA 1 ? +ATOM 5171 C C . ARG B 1 296 ? 2.571 59.755 42.164 1.000 27.559 0 296 ARG BBB C 1 ? +ATOM 5172 O O . ARG B 1 296 ? 1.523 59.175 42.417 1.000 27.994 0 296 ARG BBB O 1 ? +ATOM 5173 C CB . ARG B 1 296 ? 4.152 59.685 44.118 1.000 27.404 0 296 ARG BBB CB 1 ? +ATOM 5174 C CG . ARG B 1 296 ? 5.425 59.222 43.430 1.000 26.099 0 296 ARG BBB CG 1 ? +ATOM 5175 C CD . ARG B 1 296 ? 6.277 58.350 44.318 1.000 25.869 0 296 ARG BBB CD 1 ? +ATOM 5176 N NE . ARG B 1 296 ? 6.840 59.103 45.422 1.000 27.087 0 296 ARG BBB NE 1 ? +ATOM 5177 C CZ . ARG B 1 296 ? 6.749 58.782 46.711 1.000 27.898 0 296 ARG BBB CZ 1 ? +ATOM 5178 N NH1 . ARG B 1 296 ? 7.132 59.653 47.630 1.000 28.716 0 296 ARG BBB NH1 1 ? +ATOM 5179 N NH2 . ARG B 1 296 ? 6.241 57.620 47.083 1.000 27.878 0 296 ARG BBB NH2 1 ? +ATOM 5180 N N . ILE B 1 297 ? 3.162 59.697 40.967 1.000 26.677 0 297 ILE BBB N 1 ? +ATOM 5181 C CA . ILE B 1 297 ? 2.536 59.005 39.849 1.000 26.997 0 297 ILE BBB CA 1 ? +ATOM 5182 C C . ILE B 1 297 ? 2.535 57.494 40.121 1.000 26.672 0 297 ILE BBB C 1 ? +ATOM 5183 O O . ILE B 1 297 ? 3.493 56.967 40.672 1.000 25.863 0 297 ILE BBB O 1 ? +ATOM 5184 C CB . ILE B 1 297 ? 3.218 59.380 38.515 1.000 26.667 0 297 ILE BBB CB 1 ? +ATOM 5185 C CG1 . ILE B 1 297 ? 2.386 58.897 37.320 1.000 27.428 0 297 ILE BBB CG1 1 ? +ATOM 5186 C CG2 . ILE B 1 297 ? 4.652 58.872 38.452 1.000 25.883 0 297 ILE BBB CG2 1 ? +ATOM 5187 C CD1 . ILE B 1 297 ? 2.908 59.330 35.963 1.000 27.415 0 297 ILE BBB CD1 1 ? +ATOM 5188 N N . THR B 1 298 ? 1.446 56.800 39.754 1.000 27.052 0 298 THR BBB N 1 ? +ATOM 5189 C CA . THR B 1 298 ? 1.355 55.356 39.952 1.000 27.303 0 298 THR BBB CA 1 ? +ATOM 5190 C C . THR B 1 298 ? 1.935 54.638 38.735 1.000 26.672 0 298 THR BBB C 1 ? +ATOM 5191 O O . THR B 1 298 ? 2.322 55.271 37.758 1.000 27.949 0 298 THR BBB O 1 ? +ATOM 5192 C CB . THR B 1 298 ? -0.090 54.880 40.172 1.000 28.300 0 298 THR BBB CB 1 ? +ATOM 5193 O OG1 . THR B 1 298 ? -0.778 54.981 38.922 1.000 28.647 0 298 THR BBB OG1 1 ? +ATOM 5194 C CG2 . THR B 1 298 ? -0.830 55.656 41.242 1.000 28.871 0 298 THR BBB CG2 1 ? +ATOM 5195 N N . ALA B 1 299 ? 1.985 53.307 38.800 1.000 25.795 0 299 ALA BBB N 1 ? +ATOM 5196 C CA . ALA B 1 299 ? 2.538 52.504 37.724 1.000 25.170 0 299 ALA BBB CA 1 ? +ATOM 5197 C C . ALA B 1 299 ? 1.653 52.611 36.482 1.000 25.862 0 299 ALA BBB C 1 ? +ATOM 5198 O O . ALA B 1 299 ? 2.130 52.902 35.387 1.000 25.677 0 299 ALA BBB O 1 ? +ATOM 5199 C CB . ALA B 1 299 ? 2.688 51.081 38.193 1.000 24.503 0 299 ALA BBB CB 1 ? +ATOM 5200 N N . ALA B 1 300 ? 0.350 52.406 36.669 1.000 26.721 0 300 ALA BBB N 1 ? +ATOM 5201 C CA . ALA B 1 300 ? -0.614 52.537 35.593 1.000 27.718 0 300 ALA BBB CA 1 ? +ATOM 5202 C C . ALA B 1 300 ? -0.471 53.881 34.882 1.000 29.352 0 300 ALA BBB C 1 ? +ATOM 5203 O O . ALA B 1 300 ? -0.444 53.921 33.653 1.000 31.499 0 300 ALA BBB O 1 ? +ATOM 5204 C CB . ALA B 1 300 ? -1.988 52.368 36.163 1.000 28.615 0 300 ALA BBB CB 1 ? +ATOM 5205 N N . GLN B 1 301 ? -0.395 54.979 35.648 1.000 29.589 0 301 GLN BBB N 1 ? +ATOM 5206 C CA . GLN B 1 301 ? -0.353 56.315 35.071 1.000 30.518 0 301 GLN BBB CA 1 ? +ATOM 5207 C C . GLN B 1 301 ? 0.946 56.516 34.291 1.000 30.220 0 301 GLN BBB C 1 ? +ATOM 5208 O O . GLN B 1 301 ? 0.925 57.020 33.171 1.000 30.385 0 301 GLN BBB O 1 ? +ATOM 5209 C CB . GLN B 1 301 ? -0.488 57.392 36.150 1.000 31.408 0 301 GLN BBB CB 1 ? +ATOM 5210 C CG . GLN B 1 301 ? -1.827 57.385 36.872 1.000 32.534 0 301 GLN BBB CG 1 ? +ATOM 5211 C CD . GLN B 1 301 ? -1.783 58.120 38.190 1.000 34.219 0 301 GLN BBB CD 1 ? +ATOM 5212 O OE1 . GLN B 1 301 ? -0.761 58.681 38.584 1.000 34.434 0 301 GLN BBB OE1 1 ? +ATOM 5213 N NE2 . GLN B 1 301 ? -2.899 58.101 38.903 1.000 35.738 0 301 GLN BBB NE2 1 ? +ATOM 5214 N N . ALA B 1 302 ? 2.076 56.126 34.892 1.000 29.894 0 302 ALA BBB N 1 ? +ATOM 5215 C CA . ALA B 1 302 ? 3.369 56.247 34.238 1.000 29.969 0 302 ALA BBB CA 1 ? +ATOM 5216 C C . ALA B 1 302 ? 3.349 55.518 32.899 1.000 30.278 0 302 ALA BBB C 1 ? +ATOM 5217 O O . ALA B 1 302 ? 3.887 56.018 31.918 1.000 31.463 0 302 ALA BBB O 1 ? +ATOM 5218 C CB . ALA B 1 302 ? 4.466 55.715 35.122 1.000 29.579 0 302 ALA BBB CB 1 ? +ATOM 5219 N N . LEU B 1 303 ? 2.710 54.348 32.857 1.000 29.641 0 303 LEU BBB N 1 ? +ATOM 5220 C CA . LEU B 1 303 ? 2.637 53.575 31.629 1.000 30.076 0 303 LEU BBB CA 1 ? +ATOM 5221 C C . LEU B 1 303 ? 1.975 54.380 30.512 1.000 30.888 0 303 LEU BBB C 1 ? +ATOM 5222 O O . LEU B 1 303 ? 2.349 54.229 29.352 1.000 30.889 0 303 LEU BBB O 1 ? +ATOM 5223 C CB . LEU B 1 303 ? 1.871 52.280 31.905 1.000 29.961 0 303 LEU BBB CB 1 ? +ATOM 5224 C CG . LEU B 1 303 ? 2.678 51.186 32.591 1.000 29.276 0 303 LEU BBB CG 1 ? +ATOM 5225 C CD1 . LEU B 1 303 ? 1.799 49.988 32.882 1.000 29.978 0 303 LEU BBB CD1 1 ? +ATOM 5226 C CD2 . LEU B 1 303 ? 3.857 50.772 31.729 1.000 29.807 0 303 LEU BBB CD2 1 ? +ATOM 5227 N N . ALA B 1 304 ? 1.012 55.240 30.874 1.000 31.923 0 304 ALA BBB N 1 ? +ATOM 5228 C CA . ALA B 1 304 ? 0.306 56.086 29.920 1.000 32.166 0 304 ALA BBB CA 1 ? +ATOM 5229 C C . ALA B 1 304 ? 1.106 57.348 29.581 1.000 32.574 0 304 ALA BBB C 1 ? +ATOM 5230 O O . ALA B 1 304 ? 0.721 58.099 28.688 1.000 33.972 0 304 ALA BBB O 1 ? +ATOM 5231 C CB . ALA B 1 304 ? -1.058 56.431 30.462 1.000 31.845 0 304 ALA BBB CB 1 ? +ATOM 5232 N N . HIS B 1 305 ? 2.228 57.589 30.265 1.000 32.726 0 305 HIS BBB N 1 ? +ATOM 5233 C CA . HIS B 1 305 ? 3.040 58.761 29.971 1.000 33.682 0 305 HIS BBB CA 1 ? +ATOM 5234 C C . HIS B 1 305 ? 3.553 58.687 28.530 1.000 34.509 0 305 HIS BBB C 1 ? +ATOM 5235 O O . HIS B 1 305 ? 3.810 57.601 28.007 1.000 34.795 0 305 HIS BBB O 1 ? +ATOM 5236 C CB . HIS B 1 305 ? 4.160 58.931 31.005 1.000 32.916 0 305 HIS BBB CB 1 ? +ATOM 5237 C CG . HIS B 1 305 ? 4.755 60.302 31.025 1.000 34.040 0 305 HIS BBB CG 1 ? +ATOM 5238 N ND1 . HIS B 1 305 ? 5.694 60.739 30.113 1.000 35.450 0 305 HIS BBB ND1 1 ? +ATOM 5239 C CD2 . HIS B 1 305 ? 4.568 61.321 31.870 1.000 34.032 0 305 HIS BBB CD2 1 ? +ATOM 5240 C CE1 . HIS B 1 305 ? 6.039 61.987 30.396 1.000 34.680 0 305 HIS BBB CE1 1 ? +ATOM 5241 N NE2 . HIS B 1 305 ? 5.364 62.359 31.458 1.000 34.446 0 305 HIS BBB NE2 1 ? +ATOM 5242 N N . ALA B 1 306 ? 3.711 59.868 27.916 1.000 35.426 0 306 ALA BBB N 1 ? +ATOM 5243 C CA . ALA B 1 306 ? 4.035 60.015 26.503 1.000 36.602 0 306 ALA BBB CA 1 ? +ATOM 5244 C C . ALA B 1 306 ? 5.450 59.519 26.195 1.000 36.462 0 306 ALA BBB C 1 ? +ATOM 5245 O O . ALA B 1 306 ? 5.733 59.103 25.075 1.000 37.438 0 306 ALA BBB O 1 ? +ATOM 5246 C CB . ALA B 1 306 ? 3.874 61.462 26.109 1.000 37.268 0 306 ALA BBB CB 1 ? +ATOM 5247 N N . TYR B 1 307 ? 6.334 59.570 27.197 1.000 34.880 0 307 TYR BBB N 1 ? +ATOM 5248 C CA . TYR B 1 307 ? 7.667 58.995 27.109 1.000 33.787 0 307 TYR BBB CA 1 ? +ATOM 5249 C C . TYR B 1 307 ? 7.635 57.566 26.553 1.000 32.850 0 307 TYR BBB C 1 ? +ATOM 5250 O O . TYR B 1 307 ? 8.564 57.167 25.852 1.000 33.168 0 307 TYR BBB O 1 ? +ATOM 5251 C CB . TYR B 1 307 ? 8.317 59.033 28.495 1.000 33.557 0 307 TYR BBB CB 1 ? +ATOM 5252 C CG . TYR B 1 307 ? 9.760 58.603 28.543 1.000 34.287 0 307 TYR BBB CG 1 ? +ATOM 5253 C CD1 . TYR B 1 307 ? 10.697 59.154 27.682 1.000 34.547 0 307 TYR BBB CD1 1 ? +ATOM 5254 C CD2 . TYR B 1 307 ? 10.204 57.667 29.467 1.000 35.051 0 307 TYR BBB CD2 1 ? +ATOM 5255 C CE1 . TYR B 1 307 ? 12.027 58.770 27.717 1.000 34.383 0 307 TYR BBB CE1 1 ? +ATOM 5256 C CE2 . TYR B 1 307 ? 11.533 57.269 29.512 1.000 34.772 0 307 TYR BBB CE2 1 ? +ATOM 5257 C CZ . TYR B 1 307 ? 12.445 57.826 28.634 1.000 34.392 0 307 TYR BBB CZ 1 ? +ATOM 5258 O OH . TYR B 1 307 ? 13.763 57.470 28.658 1.000 35.436 0 307 TYR BBB OH 1 ? +ATOM 5259 N N . PHE B 1 308 ? 6.590 56.781 26.874 1.000 31.110 0 308 PHE BBB N 1 ? +ATOM 5260 C CA . PHE B 1 308 ? 6.531 55.384 26.453 1.000 29.588 0 308 PHE BBB CA 1 ? +ATOM 5261 C C . PHE B 1 308 ? 5.599 55.187 25.257 1.000 31.384 0 308 PHE BBB C 1 ? +ATOM 5262 O O . PHE B 1 308 ? 5.130 54.073 25.043 1.000 31.432 0 308 PHE BBB O 1 ? +ATOM 5263 C CB . PHE B 1 308 ? 6.057 54.479 27.594 1.000 26.798 0 308 PHE BBB CB 1 ? +ATOM 5264 C CG . PHE B 1 308 ? 6.842 54.610 28.873 1.000 24.805 0 308 PHE BBB CG 1 ? +ATOM 5265 C CD1 . PHE B 1 308 ? 8.179 54.240 28.930 1.000 24.078 0 308 PHE BBB CD1 1 ? +ATOM 5266 C CD2 . PHE B 1 308 ? 6.244 55.097 30.022 1.000 23.645 0 308 PHE BBB CD2 1 ? +ATOM 5267 C CE1 . PHE B 1 308 ? 8.899 54.362 30.107 1.000 23.028 0 308 PHE BBB CE1 1 ? +ATOM 5268 C CE2 . PHE B 1 308 ? 6.961 55.217 31.199 1.000 22.846 0 308 PHE BBB CE2 1 ? +ATOM 5269 C CZ . PHE B 1 308 ? 8.284 54.843 31.242 1.000 22.854 0 308 PHE BBB CZ 1 ? +ATOM 5270 N N . ALA B 1 309 ? 5.372 56.243 24.463 1.000 33.623 0 309 ALA BBB N 1 ? +ATOM 5271 C CA . ALA B 1 309 ? 4.398 56.229 23.373 1.000 36.306 0 309 ALA BBB CA 1 ? +ATOM 5272 C C . ALA B 1 309 ? 4.562 54.990 22.496 1.000 38.212 0 309 ALA BBB C 1 ? +ATOM 5273 O O . ALA B 1 309 ? 3.590 54.321 22.157 1.000 39.185 0 309 ALA BBB O 1 ? +ATOM 5274 C CB . ALA B 1 309 ? 4.541 57.482 22.544 1.000 36.327 0 309 ALA BBB CB 1 ? +ATOM 5275 N N . GLN B 1 310 ? 5.817 54.690 22.166 1.000 40.698 0 310 GLN BBB N 1 ? +ATOM 5276 C CA . GLN B 1 310 ? 6.190 53.640 21.233 1.000 43.226 0 310 GLN BBB CA 1 ? +ATOM 5277 C C . GLN B 1 310 ? 5.763 52.264 21.745 1.000 42.037 0 310 GLN BBB C 1 ? +ATOM 5278 O O . GLN B 1 310 ? 5.366 51.419 20.947 1.000 44.165 0 310 GLN BBB O 1 ? +ATOM 5279 C CB . GLN B 1 310 ? 7.691 53.797 20.977 1.000 47.383 0 310 GLN BBB CB 1 ? +ATOM 5280 C CG . GLN B 1 310 ? 8.467 52.516 20.723 1.000 52.729 0 310 GLN BBB CG 1 ? +ATOM 5281 C CD . GLN B 1 310 ? 9.958 52.764 20.632 1.000 57.037 0 310 GLN BBB CD 1 ? +ATOM 5282 O OE1 . GLN B 1 310 ? 10.762 51.836 20.705 1.000 60.794 0 310 GLN BBB OE1 1 ? +ATOM 5283 N NE2 . GLN B 1 310 ? 10.354 54.022 20.496 1.000 58.489 0 310 GLN BBB NE2 1 ? +ATOM 5284 N N . TYR B 1 311 ? 5.819 52.055 23.068 1.000 39.987 0 311 TYR BBB N 1 ? +ATOM 5285 C CA . TYR B 1 311 ? 5.644 50.741 23.671 1.000 38.170 0 311 TYR BBB CA 1 ? +ATOM 5286 C C . TYR B 1 311 ? 4.248 50.536 24.250 1.000 37.314 0 311 TYR BBB C 1 ? +ATOM 5287 O O . TYR B 1 311 ? 3.795 49.400 24.380 1.000 38.559 0 311 TYR BBB O 1 ? +ATOM 5288 C CB . TYR B 1 311 ? 6.653 50.545 24.804 1.000 37.527 0 311 TYR BBB CB 1 ? +ATOM 5289 C CG . TYR B 1 311 ? 8.075 50.539 24.320 1.000 38.053 0 311 TYR BBB CG 1 ? +ATOM 5290 C CD1 . TYR B 1 311 ? 8.517 49.558 23.448 1.000 39.087 0 311 TYR BBB CD1 1 ? +ATOM 5291 C CD2 . TYR B 1 311 ? 8.955 51.544 24.672 1.000 37.976 0 311 TYR BBB CD2 1 ? +ATOM 5292 C CE1 . TYR B 1 311 ? 9.814 49.554 22.970 1.000 40.012 0 311 TYR BBB CE1 1 ? +ATOM 5293 C CE2 . TYR B 1 311 ? 10.252 51.562 24.193 1.000 38.978 0 311 TYR BBB CE2 1 ? +ATOM 5294 C CZ . TYR B 1 311 ? 10.685 50.563 23.342 1.000 40.013 0 311 TYR BBB CZ 1 ? +ATOM 5295 O OH . TYR B 1 311 ? 11.974 50.589 22.871 1.000 42.015 0 311 TYR BBB OH 1 ? +ATOM 5296 N N . HIS B 1 312 ? 3.587 51.629 24.635 1.000 35.449 0 312 HIS BBB N 1 ? +ATOM 5297 C CA . HIS B 1 312 ? 2.399 51.544 25.464 1.000 34.492 0 312 HIS BBB CA 1 ? +ATOM 5298 C C . HIS B 1 312 ? 1.237 50.960 24.666 1.000 35.297 0 312 HIS BBB C 1 ? +ATOM 5299 O O . HIS B 1 312 ? 0.913 51.442 23.593 1.000 36.694 0 312 HIS BBB O 1 ? +ATOM 5300 C CB . HIS B 1 312 ? 2.087 52.920 26.055 1.000 33.866 0 312 HIS BBB CB 1 ? +ATOM 5301 C CG . HIS B 1 312 ? 0.798 52.996 26.778 1.000 33.079 0 312 HIS BBB CG 1 ? +ATOM 5302 N ND1 . HIS B 1 312 ? 0.538 52.290 27.930 1.000 32.640 0 312 HIS BBB ND1 1 ? +ATOM 5303 C CD2 . HIS B 1 312 ? -0.299 53.710 26.513 1.000 33.858 0 312 HIS BBB CD2 1 ? +ATOM 5304 C CE1 . HIS B 1 312 ? -0.690 52.578 28.340 1.000 33.597 0 312 HIS BBB CE1 1 ? +ATOM 5305 N NE2 . HIS B 1 312 ? -1.212 53.447 27.497 1.000 34.229 0 312 HIS BBB NE2 1 ? +ATOM 5306 N N . ASP B 1 313 ? 0.644 49.894 25.204 1.000 36.904 0 313 ASP BBB N 1 ? +ATOM 5307 C CA . ASP B 1 313 ? -0.573 49.296 24.681 1.000 39.136 0 313 ASP BBB CA 1 ? +ATOM 5308 C C . ASP B 1 313 ? -1.365 48.752 25.867 1.000 38.577 0 313 ASP BBB C 1 ? +ATOM 5309 O O . ASP B 1 313 ? -0.974 47.754 26.465 1.000 36.622 0 313 ASP BBB O 1 ? +ATOM 5310 C CB . ASP B 1 313 ? -0.279 48.168 23.689 1.000 40.825 0 313 ASP BBB CB 1 ? +ATOM 5311 C CG . ASP B 1 313 ? -1.520 47.396 23.266 1.000 43.645 0 313 ASP BBB CG 1 ? +ATOM 5312 O OD1 . ASP B 1 313 ? -2.635 47.871 23.574 1.000 44.510 0 313 ASP BBB OD1 1 ? +ATOM 5313 O OD2 . ASP B 1 313 ? -1.367 46.317 22.642 1.000 46.448 0 313 ASP BBB OD2 1 ? +ATOM 5314 N N . PRO B 1 314 ? -2.505 49.373 26.245 1.000 39.778 0 314 PRO BBB N 1 ? +ATOM 5315 C CA . PRO B 1 314 ? -3.173 49.026 27.502 1.000 39.414 0 314 PRO BBB CA 1 ? +ATOM 5316 C C . PRO B 1 314 ? -3.714 47.597 27.532 1.000 40.112 0 314 PRO BBB C 1 ? +ATOM 5317 O O . PRO B 1 314 ? -3.878 47.021 28.606 1.000 39.936 0 314 PRO BBB O 1 ? +ATOM 5318 C CB . PRO B 1 314 ? -4.278 50.082 27.631 1.000 40.130 0 314 PRO BBB CB 1 ? +ATOM 5319 C CG . PRO B 1 314 ? -4.532 50.543 26.204 1.000 41.901 0 314 PRO BBB CG 1 ? +ATOM 5320 C CD . PRO B 1 314 ? -3.206 50.418 25.485 1.000 40.443 0 314 PRO BBB CD 1 ? +ATOM 5321 N N . ASP B 1 315 ? -3.918 47.010 26.346 1.000 41.280 0 315 ASP BBB N 1 ? +ATOM 5322 C CA . ASP B 1 315 ? -4.395 45.641 26.221 1.000 42.275 0 315 ASP BBB CA 1 ? +ATOM 5323 C C . ASP B 1 315 ? -3.248 44.639 26.390 1.000 42.498 0 315 ASP BBB C 1 ? +ATOM 5324 O O . ASP B 1 315 ? -3.500 43.455 26.593 1.000 42.708 0 315 ASP BBB O 1 ? +ATOM 5325 C CB . ASP B 1 315 ? -5.174 45.478 24.912 1.000 43.525 0 315 ASP BBB CB 1 ? +ATOM 5326 C CG . ASP B 1 315 ? -6.553 46.130 24.951 1.000 46.587 0 315 ASP BBB CG 1 ? +ATOM 5327 O OD1 . ASP B 1 315 ? -6.985 46.540 26.065 1.000 46.198 0 315 ASP BBB OD1 1 ? +ATOM 5328 O OD2 . ASP B 1 315 ? -7.202 46.224 23.871 1.000 47.872 0 315 ASP BBB OD2 1 ? +ATOM 5329 N N . ASP B 1 316 ? -1.994 45.110 26.348 1.000 43.053 0 316 ASP BBB N 1 ? +ATOM 5330 C CA . ASP B 1 316 ? -0.836 44.260 26.587 1.000 42.109 0 316 ASP BBB CA 1 ? +ATOM 5331 C C . ASP B 1 316 ? -0.135 44.674 27.885 1.000 38.183 0 316 ASP BBB C 1 ? +ATOM 5332 O O . ASP B 1 316 ? 1.080 44.567 27.994 1.000 36.773 0 316 ASP BBB O 1 ? +ATOM 5333 C CB . ASP B 1 316 ? 0.114 44.306 25.385 1.000 45.412 0 316 ASP BBB CB 1 ? +ATOM 5334 C CG . ASP B 1 316 ? 1.067 43.123 25.274 1.000 49.840 0 316 ASP BBB CG 1 ? +ATOM 5335 O OD1 . ASP B 1 316 ? 1.043 42.249 26.171 1.000 52.316 0 316 ASP BBB OD1 1 ? +ATOM 5336 O OD2 . ASP B 1 316 ? 1.823 43.071 24.279 1.000 54.040 0 316 ASP BBB OD2 1 ? +ATOM 5337 N N . GLU B 1 317 ? -0.905 45.140 28.876 1.000 36.309 0 317 GLU BBB N 1 ? +ATOM 5338 C CA . GLU B 1 317 ? -0.382 45.480 30.193 1.000 34.011 0 317 GLU BBB CA 1 ? +ATOM 5339 C C . GLU B 1 317 ? -1.296 44.844 31.238 1.000 32.333 0 317 GLU BBB C 1 ? +ATOM 5340 O O . GLU B 1 317 ? -2.000 45.535 31.968 1.000 32.674 0 317 GLU BBB O 1 ? +ATOM 5341 C CB . GLU B 1 317 ? -0.296 47.002 30.377 1.000 33.341 0 317 GLU BBB CB 1 ? +ATOM 5342 C CG . GLU B 1 317 ? 0.788 47.661 29.540 1.000 33.390 0 317 GLU BBB CG 1 ? +ATOM 5343 C CD . GLU B 1 317 ? 0.669 49.157 29.273 1.000 33.919 0 317 GLU BBB CD 1 ? +ATOM 5344 O OE1 . GLU B 1 317 ? -0.238 49.811 29.844 1.000 33.634 0 317 GLU BBB OE1 1 ? +ATOM 5345 O OE2 . GLU B 1 317 ? 1.486 49.672 28.468 1.000 33.184 0 317 GLU BBB OE2 1 ? +ATOM 5346 N N . PRO B 1 318 ? -1.337 43.503 31.332 1.000 31.362 0 318 PRO BBB N 1 ? +ATOM 5347 C CA . PRO B 1 318 ? -2.316 42.828 32.181 1.000 32.173 0 318 PRO BBB CA 1 ? +ATOM 5348 C C . PRO B 1 318 ? -2.160 43.098 33.676 1.000 33.366 0 318 PRO BBB C 1 ? +ATOM 5349 O O . PRO B 1 318 ? -1.087 43.467 34.150 1.000 33.356 0 318 PRO BBB O 1 ? +ATOM 5350 C CB . PRO B 1 318 ? -2.090 41.336 31.887 1.000 31.170 0 318 PRO BBB CB 1 ? +ATOM 5351 C CG . PRO B 1 318 ? -0.686 41.252 31.342 1.000 30.519 0 318 PRO BBB CG 1 ? +ATOM 5352 C CD . PRO B 1 318 ? -0.456 42.564 30.626 1.000 31.693 0 318 PRO BBB CD 1 ? +ATOM 5353 N N . VAL B 1 319 ? -3.267 42.896 34.398 1.000 34.030 0 319 VAL BBB N 1 ? +ATOM 5354 C CA . VAL B 1 319 ? -3.296 42.958 35.847 1.000 34.474 0 319 VAL BBB CA 1 ? +ATOM 5355 C C . VAL B 1 319 ? -3.332 41.526 36.370 1.000 36.027 0 319 VAL BBB C 1 ? +ATOM 5356 O O . VAL B 1 319 ? -3.605 40.598 35.608 1.000 37.178 0 319 VAL BBB O 1 ? +ATOM 5357 C CB . VAL B 1 319 ? -4.507 43.763 36.349 1.000 35.436 0 319 VAL BBB CB 1 ? +ATOM 5358 C CG1 . VAL B 1 319 ? -4.452 45.209 35.873 1.000 35.714 0 319 VAL BBB CG1 1 ? +ATOM 5359 C CG2 . VAL B 1 319 ? -5.831 43.113 35.955 1.000 35.332 0 319 VAL BBB CG2 1 ? +ATOM 5360 N N . ALA B 1 320 ? -3.056 41.371 37.670 1.000 35.356 0 320 ALA BBB N 1 ? +ATOM 5361 C CA . ALA B 1 320 ? -3.041 40.069 38.313 1.000 35.462 0 320 ALA BBB CA 1 ? +ATOM 5362 C C . ALA B 1 320 ? -4.461 39.687 38.709 1.000 37.536 0 320 ALA BBB C 1 ? +ATOM 5363 O O . ALA B 1 320 ? -5.312 40.559 38.890 1.000 38.015 0 320 ALA BBB O 1 ? +ATOM 5364 C CB . ALA B 1 320 ? -2.130 40.097 39.514 1.000 34.624 0 320 ALA BBB CB 1 ? +ATOM 5365 N N . ASP B 1 321 ? -4.710 38.374 38.811 1.000 39.729 0 321 ASP BBB N 1 ? +ATOM 5366 C CA . ASP B 1 321 ? -5.959 37.883 39.370 1.000 41.637 0 321 ASP BBB CA 1 ? +ATOM 5367 C C . ASP B 1 321 ? -5.983 38.270 40.845 1.000 38.193 0 321 ASP BBB C 1 ? +ATOM 5368 O O . ASP B 1 321 ? -4.937 38.508 41.438 1.000 35.526 0 321 ASP BBB O 1 ? +ATOM 5369 C CB . ASP B 1 321 ? -6.123 36.371 39.185 1.000 44.695 0 321 ASP BBB CB 1 ? +ATOM 5370 C CG . ASP B 1 321 ? -6.177 35.907 37.738 1.000 48.442 0 321 ASP BBB CG 1 ? +ATOM 5371 O OD1 . ASP B 1 321 ? -6.916 36.528 36.944 1.000 52.079 0 321 ASP BBB OD1 1 ? +ATOM 5372 O OD2 . ASP B 1 321 ? -5.512 34.898 37.424 1.000 50.428 0 321 ASP BBB OD2 1 ? +ATOM 5373 N N . PRO B 1 322 ? -7.169 38.376 41.482 1.000 38.028 0 322 PRO BBB N 1 ? +ATOM 5374 C CA . PRO B 1 322 ? -7.237 38.767 42.890 1.000 37.909 0 322 PRO BBB CA 1 ? +ATOM 5375 C C . PRO B 1 322 ? -6.473 37.776 43.768 1.000 38.665 0 322 PRO BBB C 1 ? +ATOM 5376 O O . PRO B 1 322 ? -6.581 36.560 43.586 1.000 38.397 0 322 PRO BBB O 1 ? +ATOM 5377 C CB . PRO B 1 322 ? -8.734 38.780 43.235 1.000 38.082 0 322 PRO BBB CB 1 ? +ATOM 5378 C CG . PRO B 1 322 ? -9.459 38.717 41.894 1.000 38.481 0 322 PRO BBB CG 1 ? +ATOM 5379 C CD . PRO B 1 322 ? -8.492 38.128 40.890 1.000 38.039 0 322 PRO BBB CD 1 ? +ATOM 5380 N N . TYR B 1 323 ? -5.697 38.328 44.705 1.000 38.518 0 323 TYR BBB N 1 ? +ATOM 5381 C CA . TYR B 1 323 ? -4.775 37.564 45.525 1.000 38.656 0 323 TYR BBB CA 1 ? +ATOM 5382 C C . TYR B 1 323 ? -5.249 37.618 46.973 1.000 39.616 0 323 TYR BBB C 1 ? +ATOM 5383 O O . TYR B 1 323 ? -5.326 38.691 47.558 1.000 41.958 0 323 TYR BBB O 1 ? +ATOM 5384 C CB . TYR B 1 323 ? -3.354 38.110 45.358 1.000 38.749 0 323 TYR BBB CB 1 ? +ATOM 5385 C CG . TYR B 1 323 ? -2.303 37.394 46.170 1.000 40.418 0 323 TYR BBB CG 1 ? +ATOM 5386 C CD1 . TYR B 1 323 ? -2.124 36.026 46.063 1.000 40.640 0 323 TYR BBB CD1 1 ? +ATOM 5387 C CD2 . TYR B 1 323 ? -1.476 38.085 47.038 1.000 40.956 0 323 TYR BBB CD2 1 ? +ATOM 5388 C CE1 . TYR B 1 323 ? -1.160 35.363 46.803 1.000 41.629 0 323 TYR BBB CE1 1 ? +ATOM 5389 C CE2 . TYR B 1 323 ? -0.505 37.439 47.783 1.000 41.144 0 323 TYR BBB CE2 1 ? +ATOM 5390 C CZ . TYR B 1 323 ? -0.346 36.073 47.667 1.000 43.039 0 323 TYR BBB CZ 1 ? +ATOM 5391 O OH . TYR B 1 323 ? 0.611 35.434 48.421 1.000 48.463 0 323 TYR BBB OH 1 ? +ATOM 5392 N N . ASP B 1 324 ? -5.552 36.442 47.532 1.000 42.223 0 324 ASP BBB N 1 ? +ATOM 5393 C CA . ASP B 1 324 ? -6.141 36.296 48.852 1.000 44.090 0 324 ASP BBB CA 1 ? +ATOM 5394 C C . ASP B 1 324 ? -5.023 36.252 49.886 1.000 43.582 0 324 ASP BBB C 1 ? +ATOM 5395 O O . ASP B 1 324 ? -4.306 35.256 49.960 1.000 43.553 0 324 ASP BBB O 1 ? +ATOM 5396 C CB . ASP B 1 324 ? -6.983 35.016 48.907 1.000 46.025 0 324 ASP BBB CB 1 ? +ATOM 5397 C CG . ASP B 1 324 ? -7.834 34.844 50.156 1.000 50.701 0 324 ASP BBB CG 1 ? +ATOM 5398 O OD1 . ASP B 1 324 ? -7.311 35.067 51.278 1.000 52.004 0 324 ASP BBB OD1 1 ? +ATOM 5399 O OD2 . ASP B 1 324 ? -9.012 34.452 50.002 1.000 52.755 0 324 ASP BBB OD2 1 ? +ATOM 5400 N N . GLN B 1 325 ? -4.903 37.315 50.693 1.000 45.023 0 325 GLN BBB N 1 ? +ATOM 5401 C CA . GLN B 1 325 ? -3.832 37.416 51.674 1.000 48.068 0 325 GLN BBB CA 1 ? +ATOM 5402 C C . GLN B 1 325 ? -4.354 37.237 53.099 1.000 48.056 0 325 GLN BBB C 1 ? +ATOM 5403 O O . GLN B 1 325 ? -3.665 37.600 54.048 1.000 48.596 0 325 GLN BBB O 1 ? +ATOM 5404 C CB . GLN B 1 325 ? -3.120 38.764 51.555 1.000 49.413 0 325 GLN BBB CB 1 ? +ATOM 5405 C CG . GLN B 1 325 ? -2.226 38.871 50.333 1.000 51.295 0 325 GLN BBB CG 1 ? +ATOM 5406 C CD . GLN B 1 325 ? -1.493 40.189 50.305 1.000 55.637 0 325 GLN BBB CD 1 ? +ATOM 5407 O OE1 . GLN B 1 325 ? -0.566 40.419 51.078 1.000 57.560 0 325 GLN BBB OE1 1 ? +ATOM 5408 N NE2 . GLN B 1 325 ? -1.905 41.072 49.407 1.000 58.308 0 325 GLN BBB NE2 1 ? +ATOM 5409 N N . SER B 1 326 ? -5.536 36.631 53.257 1.000 49.271 0 326 SER BBB N 1 ? +ATOM 5410 C CA . SER B 1 326 ? -6.183 36.561 54.560 1.000 51.645 0 326 SER BBB CA 1 ? +ATOM 5411 C C . SER B 1 326 ? -5.393 35.678 55.530 1.000 51.514 0 326 SER BBB C 1 ? +ATOM 5412 O O . SER B 1 326 ? -5.591 35.786 56.738 1.000 54.144 0 326 SER BBB O 1 ? +ATOM 5413 C CB . SER B 1 326 ? -7.617 36.103 54.439 1.000 51.892 0 326 SER BBB CB 1 ? +ATOM 5414 O OG . SER B 1 326 ? -7.695 34.813 53.846 1.000 53.729 0 326 SER BBB OG 1 ? +ATOM 5415 N N . PHE B 1 327 ? -4.512 34.812 55.005 1.000 48.553 0 327 PHE BBB N 1 ? +ATOM 5416 C CA . PHE B 1 327 ? -3.634 33.995 55.832 1.000 48.600 0 327 PHE BBB CA 1 ? +ATOM 5417 C C . PHE B 1 327 ? -2.746 34.888 56.700 1.000 52.785 0 327 PHE BBB C 1 ? +ATOM 5418 O O . PHE B 1 327 ? -2.333 34.490 57.792 1.000 51.001 0 327 PHE BBB O 1 ? +ATOM 5419 C CB . PHE B 1 327 ? -2.779 33.066 54.964 1.000 45.794 0 327 PHE BBB CB 1 ? +ATOM 5420 C CG . PHE B 1 327 ? -1.601 33.722 54.288 1.000 44.325 0 327 PHE BBB CG 1 ? +ATOM 5421 C CD1 . PHE B 1 327 ? -0.407 33.906 54.966 1.000 43.147 0 327 PHE BBB CD1 1 ? +ATOM 5422 C CD2 . PHE B 1 327 ? -1.687 34.170 52.977 1.000 44.443 0 327 PHE BBB CD2 1 ? +ATOM 5423 C CE1 . PHE B 1 327 ? 0.673 34.520 54.352 1.000 42.450 0 327 PHE BBB CE1 1 ? +ATOM 5424 C CE2 . PHE B 1 327 ? -0.600 34.778 52.363 1.000 44.018 0 327 PHE BBB CE2 1 ? +ATOM 5425 C CZ . PHE B 1 327 ? 0.578 34.952 53.052 1.000 41.785 0 327 PHE BBB CZ 1 ? +ATOM 5426 N N . GLU B 1 328 ? -2.433 36.084 56.187 1.000 55.969 0 328 GLU BBB N 1 ? +ATOM 5427 C CA . GLU B 1 328 ? -1.765 37.104 56.980 1.000 63.555 0 328 GLU BBB CA 1 ? +ATOM 5428 C C . GLU B 1 328 ? -2.655 37.393 58.188 1.000 70.319 0 328 GLU BBB C 1 ? +ATOM 5429 O O . GLU B 1 328 ? -3.878 37.299 58.091 1.000 73.578 0 328 GLU BBB O 1 ? +ATOM 5430 C CB . GLU B 1 328 ? -1.505 38.368 56.150 1.000 61.925 0 328 GLU BBB CB 1 ? +ATOM 5431 C CG . GLU B 1 328 ? -0.712 38.129 54.870 1.000 61.032 0 328 GLU BBB CG 1 ? +ATOM 5432 C CD . GLU B 1 328 ? 0.802 38.079 55.016 1.000 61.974 0 328 GLU BBB CD 1 ? +ATOM 5433 O OE1 . GLU B 1 328 ? 1.290 37.654 56.093 1.000 59.292 0 328 GLU BBB OE1 1 ? +ATOM 5434 O OE2 . GLU B 1 328 ? 1.494 38.419 54.028 1.000 59.160 0 328 GLU BBB OE2 1 ? +ATOM 5435 N N . SER B 1 329 ? -2.040 37.713 59.331 1.000 73.650 0 329 SER BBB N 1 ? +ATOM 5436 C CA . SER B 1 329 ? -2.786 37.920 60.564 1.000 81.219 0 329 SER BBB CA 1 ? +ATOM 5437 C C . SER B 1 329 ? -3.797 36.791 60.773 1.000 78.787 0 329 SER BBB C 1 ? +ATOM 5438 O O . SER B 1 329 ? -4.995 37.027 60.929 1.000 77.802 0 329 SER BBB O 1 ? +ATOM 5439 C CB . SER B 1 329 ? -3.452 39.280 60.585 1.000 87.166 0 329 SER BBB CB 1 ? +ATOM 5440 O OG . SER B 1 329 ? -2.492 40.314 60.758 1.000 92.162 0 329 SER BBB OG 1 ? +ATOM 5441 N N . ARG B 1 330 ? -3.288 35.557 60.735 1.000 75.632 0 330 ARG BBB N 1 ? +ATOM 5442 C CA . ARG B 1 330 ? -3.982 34.394 61.258 1.000 71.462 0 330 ARG BBB CA 1 ? +ATOM 5443 C C . ARG B 1 330 ? -3.020 33.754 62.256 1.000 70.395 0 330 ARG BBB C 1 ? +ATOM 5444 O O . ARG B 1 330 ? -1.810 33.918 62.107 1.000 66.949 0 330 ARG BBB O 1 ? +ATOM 5445 C CB . ARG B 1 330 ? -4.381 33.470 60.101 1.000 70.609 0 330 ARG BBB CB 1 ? +ATOM 5446 C CG . ARG B 1 330 ? -5.737 32.799 60.259 1.000 72.896 0 330 ARG BBB CG 1 ? +ATOM 5447 C CD . ARG B 1 330 ? -6.291 32.347 58.919 1.000 74.719 0 330 ARG BBB CD 1 ? +ATOM 5448 N NE . ARG B 1 330 ? -5.448 31.339 58.285 1.000 78.951 0 330 ARG BBB NE 1 ? +ATOM 5449 C CZ . ARG B 1 330 ? -5.527 30.950 57.011 1.000 79.176 0 330 ARG BBB CZ 1 ? +ATOM 5450 N NH1 . ARG B 1 330 ? -6.396 31.507 56.185 1.000 78.683 0 330 ARG BBB NH1 1 ? +ATOM 5451 N NH2 . ARG B 1 330 ? -4.715 30.008 56.556 1.000 78.958 0 330 ARG BBB NH2 1 ? +ATOM 5452 N N . ASP B 1 331 ? -3.559 33.076 63.281 1.000 71.174 0 331 ASP BBB N 1 ? +ATOM 5453 C CA . ASP B 1 331 ? -2.759 32.494 64.351 1.000 69.783 0 331 ASP BBB CA 1 ? +ATOM 5454 C C . ASP B 1 331 ? -2.874 30.970 64.330 1.000 64.626 0 331 ASP BBB C 1 ? +ATOM 5455 O O . ASP B 1 331 ? -3.805 30.400 64.901 1.000 61.375 0 331 ASP BBB O 1 ? +ATOM 5456 C CB . ASP B 1 331 ? -3.171 33.025 65.728 1.000 73.931 0 331 ASP BBB CB 1 ? +ATOM 5457 C CG . ASP B 1 331 ? -2.449 34.286 66.170 1.000 77.475 0 331 ASP BBB CG 1 ? +ATOM 5458 O OD1 . ASP B 1 331 ? -1.707 34.868 65.350 1.000 75.041 0 331 ASP BBB OD1 1 ? +ATOM 5459 O OD2 . ASP B 1 331 ? -2.623 34.668 67.349 1.000 83.690 0 331 ASP BBB OD2 1 ? +ATOM 5460 N N . LEU B 1 332 ? -1.884 30.330 63.698 1.000 60.110 0 332 LEU BBB N 1 ? +ATOM 5461 C CA . LEU B 1 332 ? -1.844 28.884 63.557 1.000 58.167 0 332 LEU BBB CA 1 ? +ATOM 5462 C C . LEU B 1 332 ? -0.589 28.339 64.234 1.000 56.293 0 332 LEU BBB C 1 ? +ATOM 5463 O O . LEU B 1 332 ? 0.391 29.059 64.414 1.000 56.112 0 332 LEU BBB O 1 ? +ATOM 5464 C CB . LEU B 1 332 ? -1.838 28.533 62.065 1.000 57.347 0 332 LEU BBB CB 1 ? +ATOM 5465 C CG . LEU B 1 332 ? -2.920 29.186 61.204 1.000 56.426 0 332 LEU BBB CG 1 ? +ATOM 5466 C CD1 . LEU B 1 332 ? -2.778 28.758 59.751 1.000 53.611 0 332 LEU BBB CD1 1 ? +ATOM 5467 C CD2 . LEU B 1 332 ? -4.311 28.847 61.720 1.000 57.466 0 332 LEU BBB CD2 1 ? +ATOM 5468 N N . LEU B 1 333 ? -0.625 27.047 64.573 1.000 53.895 0 333 LEU BBB N 1 ? +ATOM 5469 C CA . LEU B 1 333 ? 0.554 26.331 65.030 1.000 52.929 0 333 LEU BBB CA 1 ? +ATOM 5470 C C . LEU B 1 333 ? 1.437 25.970 63.835 1.000 52.079 0 333 LEU BBB C 1 ? +ATOM 5471 O O . LEU B 1 333 ? 1.039 26.097 62.677 1.000 52.551 0 333 LEU BBB O 1 ? +ATOM 5472 C CB . LEU B 1 333 ? 0.105 25.078 65.788 1.000 54.336 0 333 LEU BBB CB 1 ? +ATOM 5473 C CG . LEU B 1 333 ? -0.859 25.318 66.951 1.000 55.857 0 333 LEU BBB CG 1 ? +ATOM 5474 C CD1 . LEU B 1 333 ? -1.033 24.051 67.771 1.000 56.510 0 333 LEU BBB CD1 1 ? +ATOM 5475 C CD2 . LEU B 1 333 ? -0.401 26.468 67.839 1.000 56.572 0 333 LEU BBB CD2 1 ? +ATOM 5476 N N . ILE B 1 334 ? 2.647 25.492 64.132 1.000 52.327 0 334 ILE BBB N 1 ? +ATOM 5477 C CA . ILE B 1 334 ? 3.691 25.354 63.132 1.000 51.026 0 334 ILE BBB CA 1 ? +ATOM 5478 C C . ILE B 1 334 ? 3.358 24.203 62.185 1.000 49.100 0 334 ILE BBB C 1 ? +ATOM 5479 O O . ILE B 1 334 ? 3.823 24.184 61.049 1.000 44.596 0 334 ILE BBB O 1 ? +ATOM 5480 C CB . ILE B 1 334 ? 5.058 25.177 63.824 1.000 51.778 0 334 ILE BBB CB 1 ? +ATOM 5481 C CG1 . ILE B 1 334 ? 6.221 25.471 62.873 1.000 51.143 0 334 ILE BBB CG1 1 ? +ATOM 5482 C CG2 . ILE B 1 334 ? 5.167 23.800 64.465 1.000 53.836 0 334 ILE BBB CG2 1 ? +ATOM 5483 C CD1 . ILE B 1 334 ? 7.568 25.543 63.554 1.000 52.449 0 334 ILE BBB CD1 1 ? +ATOM 5484 N N . ASP B 1 335 ? 2.553 23.251 62.677 1.000 51.711 0 335 ASP BBB N 1 ? +ATOM 5485 C CA . ASP B 1 335 ? 2.124 22.092 61.909 1.000 53.262 0 335 ASP BBB CA 1 ? +ATOM 5486 C C . ASP B 1 335 ? 1.116 22.509 60.837 1.000 50.337 0 335 ASP BBB C 1 ? +ATOM 5487 O O . ASP B 1 335 ? 1.187 22.028 59.710 1.000 45.074 0 335 ASP BBB O 1 ? +ATOM 5488 C CB . ASP B 1 335 ? 1.558 20.996 62.820 1.000 58.127 0 335 ASP BBB CB 1 ? +ATOM 5489 C CG . ASP B 1 335 ? 0.564 21.481 63.868 1.000 67.433 0 335 ASP BBB CG 1 ? +ATOM 5490 O OD1 . ASP B 1 335 ? 1.011 22.121 64.851 1.000 74.794 0 335 ASP BBB OD1 1 ? +ATOM 5491 O OD2 . ASP B 1 335 ? -0.652 21.214 63.701 1.000 72.094 0 335 ASP BBB OD2 1 ? +ATOM 5492 N N . GLU B 1 336 ? 0.176 23.393 61.196 1.000 50.436 0 336 GLU BBB N 1 ? +ATOM 5493 C CA . GLU B 1 336 ? -0.794 23.917 60.246 1.000 50.912 0 336 GLU BBB CA 1 ? +ATOM 5494 C C . GLU B 1 336 ? -0.049 24.645 59.128 1.000 46.755 0 336 GLU BBB C 1 ? +ATOM 5495 O O . GLU B 1 336 ? -0.283 24.376 57.953 1.000 48.570 0 336 GLU BBB O 1 ? +ATOM 5496 C CB . GLU B 1 336 ? -1.806 24.838 60.934 1.000 55.116 0 336 GLU BBB CB 1 ? +ATOM 5497 C CG . GLU B 1 336 ? -2.599 24.152 62.038 1.000 62.770 0 336 GLU BBB CG 1 ? +ATOM 5498 C CD . GLU B 1 336 ? -3.584 25.024 62.805 1.000 69.177 0 336 GLU BBB CD 1 ? +ATOM 5499 O OE1 . GLU B 1 336 ? -4.808 24.891 62.558 1.000 72.037 0 336 GLU BBB OE1 1 ? +ATOM 5500 O OE2 . GLU B 1 336 ? -3.133 25.807 63.679 1.000 69.400 0 336 GLU BBB OE2 1 ? +ATOM 5501 N N . TRP B 1 337 ? 0.862 25.551 59.500 1.000 42.039 0 337 TRP BBB N 1 ? +ATOM 5502 C CA . TRP B 1 337 ? 1.682 26.250 58.525 1.000 39.874 0 337 TRP BBB CA 1 ? +ATOM 5503 C C . TRP B 1 337 ? 2.415 25.258 57.623 1.000 37.571 0 337 TRP BBB C 1 ? +ATOM 5504 O O . TRP B 1 337 ? 2.551 25.490 56.423 1.000 36.207 0 337 TRP BBB O 1 ? +ATOM 5505 C CB . TRP B 1 337 ? 2.673 27.202 59.207 1.000 40.172 0 337 TRP BBB CB 1 ? +ATOM 5506 C CG . TRP B 1 337 ? 2.053 28.436 59.785 1.000 40.203 0 337 TRP BBB CG 1 ? +ATOM 5507 C CD1 . TRP B 1 337 ? 2.045 28.815 61.098 1.000 41.222 0 337 TRP BBB CD1 1 ? +ATOM 5508 C CD2 . TRP B 1 337 ? 1.363 29.472 59.066 1.000 39.069 0 337 TRP BBB CD2 1 ? +ATOM 5509 N NE1 . TRP B 1 337 ? 1.377 30.000 61.249 1.000 40.606 0 337 TRP BBB NE1 1 ? +ATOM 5510 C CE2 . TRP B 1 337 ? 0.957 30.433 60.019 1.000 39.554 0 337 TRP BBB CE2 1 ? +ATOM 5511 C CE3 . TRP B 1 337 ? 1.040 29.677 57.719 1.000 37.815 0 337 TRP BBB CE3 1 ? +ATOM 5512 C CZ2 . TRP B 1 337 ? 0.247 31.576 59.663 1.000 39.308 0 337 TRP BBB CZ2 1 ? +ATOM 5513 C CZ3 . TRP B 1 337 ? 0.334 30.807 57.370 1.000 37.517 0 337 TRP BBB CZ3 1 ? +ATOM 5514 C CH2 . TRP B 1 337 ? -0.052 31.744 58.329 1.000 38.943 0 337 TRP BBB CH2 1 ? +ATOM 5515 N N . LYS B 1 338 ? 2.920 24.170 58.206 1.000 37.136 0 338 LYS BBB N 1 ? +ATOM 5516 C CA . LYS B 1 338 ? 3.643 23.179 57.426 1.000 37.063 0 338 LYS BBB CA 1 ? +ATOM 5517 C C . LYS B 1 338 ? 2.677 22.515 56.450 1.000 35.578 0 338 LYS BBB C 1 ? +ATOM 5518 O O . LYS B 1 338 ? 3.007 22.349 55.277 1.000 37.218 0 338 LYS BBB O 1 ? +ATOM 5519 C CB . LYS B 1 338 ? 4.316 22.134 58.319 1.000 38.523 0 338 LYS BBB CB 1 ? +ATOM 5520 C CG . LYS B 1 338 ? 5.293 21.225 57.590 1.000 39.813 0 338 LYS BBB CG 1 ? +ATOM 5521 C CD . LYS B 1 338 ? 5.498 19.883 58.250 1.000 41.844 0 338 LYS BBB CD 1 ? +ATOM 5522 C CE . LYS B 1 338 ? 6.622 19.862 59.262 1.000 44.318 0 338 LYS BBB CE 1 ? +ATOM 5523 N NZ . LYS B 1 338 ? 7.909 19.480 58.635 1.000 44.959 0 338 LYS BBB NZ 1 ? +ATOM 5524 N N . SER B 1 339 ? 1.476 22.168 56.928 1.000 33.821 0 339 SER BBB N 1 ? +ATOM 5525 C CA . SER B 1 339 ? 0.523 21.436 56.110 1.000 32.241 0 339 SER BBB CA 1 ? +ATOM 5526 C C . SER B 1 339 ? 0.014 22.331 54.981 1.000 29.956 0 339 SER BBB C 1 ? +ATOM 5527 O O . SER B 1 339 ? -0.094 21.879 53.846 1.000 29.175 0 339 SER BBB O 1 ? +ATOM 5528 C CB . SER B 1 339 ? -0.597 20.841 56.930 1.000 33.138 0 339 SER BBB CB 1 ? +ATOM 5529 O OG . SER B 1 339 ? -1.374 21.847 57.570 1.000 36.155 0 339 SER BBB OG 1 ? +ATOM 5530 N N . LEU B 1 340 ? -0.253 23.606 55.279 1.000 28.674 0 340 LEU BBB N 1 ? +ATOM 5531 C CA . LEU B 1 340 ? -0.609 24.564 54.244 1.000 28.062 0 340 LEU BBB CA 1 ? +ATOM 5532 C C . LEU B 1 340 ? 0.472 24.605 53.162 1.000 27.379 0 340 LEU BBB C 1 ? +ATOM 5533 O O . LEU B 1 340 ? 0.176 24.612 51.971 1.000 26.439 0 340 LEU BBB O 1 ? +ATOM 5534 C CB . LEU B 1 340 ? -0.797 25.946 54.877 1.000 28.261 0 340 LEU BBB CB 1 ? +ATOM 5535 C CG . LEU B 1 340 ? -2.108 26.167 55.630 1.000 28.212 0 340 LEU BBB CG 1 ? +ATOM 5536 C CD1 . LEU B 1 340 ? -2.076 27.489 56.373 1.000 28.202 0 340 LEU BBB CD1 1 ? +ATOM 5537 C CD2 . LEU B 1 340 ? -3.303 26.127 54.688 1.000 27.298 0 340 LEU BBB CD2 1 ? +ATOM 5538 N N . THR B 1 341 ? 1.737 24.627 53.580 1.000 27.958 0 341 THR BBB N 1 ? +ATOM 5539 C CA . THR B 1 341 ? 2.836 24.666 52.631 1.000 27.770 0 341 THR BBB CA 1 ? +ATOM 5540 C C . THR B 1 341 ? 2.835 23.389 51.791 1.000 26.921 0 341 THR BBB C 1 ? +ATOM 5541 O O . THR B 1 341 ? 3.065 23.439 50.587 1.000 26.452 0 341 THR BBB O 1 ? +ATOM 5542 C CB . THR B 1 341 ? 4.173 24.881 53.350 1.000 28.647 0 341 THR BBB CB 1 ? +ATOM 5543 O OG1 . THR B 1 341 ? 4.115 26.150 54.004 1.000 28.784 0 341 THR BBB OG1 1 ? +ATOM 5544 C CG2 . THR B 1 341 ? 5.359 24.842 52.412 1.000 29.018 0 341 THR BBB CG2 1 ? +ATOM 5545 N N . TYR B 1 342 ? 2.582 22.247 52.434 1.000 26.940 0 342 TYR BBB N 1 ? +ATOM 5546 C CA . TYR B 1 342 ? 2.583 20.974 51.733 1.000 27.473 0 342 TYR BBB CA 1 ? +ATOM 5547 C C . TYR B 1 342 ? 1.560 21.002 50.596 1.000 27.067 0 342 TYR BBB C 1 ? +ATOM 5548 O O . TYR B 1 342 ? 1.898 20.656 49.468 1.000 26.159 0 342 TYR BBB O 1 ? +ATOM 5549 C CB . TYR B 1 342 ? 2.323 19.820 52.706 1.000 28.062 0 342 TYR BBB CB 1 ? +ATOM 5550 C CG . TYR B 1 342 ? 2.447 18.445 52.095 1.000 28.783 0 342 TYR BBB CG 1 ? +ATOM 5551 C CD1 . TYR B 1 342 ? 3.671 17.956 51.663 1.000 29.666 0 342 TYR BBB CD1 1 ? +ATOM 5552 C CD2 . TYR B 1 342 ? 1.336 17.631 51.934 1.000 29.591 0 342 TYR BBB CD2 1 ? +ATOM 5553 C CE1 . TYR B 1 342 ? 3.789 16.691 51.105 1.000 30.532 0 342 TYR BBB CE1 1 ? +ATOM 5554 C CE2 . TYR B 1 342 ? 1.433 16.369 51.370 1.000 30.175 0 342 TYR BBB CE2 1 ? +ATOM 5555 C CZ . TYR B 1 342 ? 2.665 15.895 50.960 1.000 30.950 0 342 TYR BBB CZ 1 ? +ATOM 5556 O OH . TYR B 1 342 ? 2.737 14.640 50.409 1.000 32.614 0 342 TYR BBB OH 1 ? +ATOM 5557 N N . ASP B 1 343 ? 0.332 21.444 50.903 1.000 27.720 0 343 ASP BBB N 1 ? +ATOM 5558 C CA . ASP B 1 343 ? -0.750 21.534 49.935 1.000 29.629 0 343 ASP BBB CA 1 ? +ATOM 5559 C C . ASP B 1 343 ? -0.349 22.314 48.686 1.000 28.705 0 343 ASP BBB C 1 ? +ATOM 5560 O O . ASP B 1 343 ? -0.739 21.937 47.579 1.000 27.489 0 343 ASP BBB O 1 ? +ATOM 5561 C CB . ASP B 1 343 ? -1.978 22.233 50.510 1.000 31.885 0 343 ASP BBB CB 1 ? +ATOM 5562 C CG . ASP B 1 343 ? -2.719 21.405 51.537 1.000 34.780 0 343 ASP BBB CG 1 ? +ATOM 5563 O OD1 . ASP B 1 343 ? -2.867 20.188 51.294 1.000 35.534 0 343 ASP BBB OD1 1 ? +ATOM 5564 O OD2 . ASP B 1 343 ? -3.165 21.994 52.560 1.000 38.846 0 343 ASP BBB OD2 1 ? +ATOM 5565 N N . GLU B 1 344 ? 0.401 23.403 48.882 1.000 28.705 0 344 GLU BBB N 1 ? +ATOM 5566 C CA . GLU B 1 344 ? 0.811 24.265 47.784 1.000 29.605 0 344 GLU BBB CA 1 ? +ATOM 5567 C C . GLU B 1 344 ? 1.844 23.549 46.922 1.000 28.305 0 344 GLU BBB C 1 ? +ATOM 5568 O O . GLU B 1 344 ? 1.846 23.714 45.709 1.000 28.169 0 344 GLU BBB O 1 ? +ATOM 5569 C CB . GLU B 1 344 ? 1.342 25.607 48.301 1.000 31.360 0 344 GLU BBB CB 1 ? +ATOM 5570 C CG . GLU B 1 344 ? 0.260 26.525 48.883 1.000 33.175 0 344 GLU BBB CG 1 ? +ATOM 5571 C CD . GLU B 1 344 ? -0.799 27.027 47.908 1.000 36.030 0 344 GLU BBB CD 1 ? +ATOM 5572 O OE1 . GLU B 1 344 ? -0.452 27.342 46.749 1.000 40.430 0 344 GLU BBB OE1 1 ? +ATOM 5573 O OE2 . GLU B 1 344 ? -1.973 27.145 48.311 1.000 38.808 0 344 GLU BBB OE2 1 ? +ATOM 5574 N N . VAL B 1 345 ? 2.715 22.751 47.543 1.000 27.773 0 345 VAL BBB N 1 ? +ATOM 5575 C CA . VAL B 1 345 ? 3.716 22.007 46.794 1.000 28.318 0 345 VAL BBB CA 1 ? +ATOM 5576 C C . VAL B 1 345 ? 3.015 20.956 45.934 1.000 28.969 0 345 VAL BBB C 1 ? +ATOM 5577 O O . VAL B 1 345 ? 3.283 20.842 44.740 1.000 28.443 0 345 VAL BBB O 1 ? +ATOM 5578 C CB . VAL B 1 345 ? 4.744 21.349 47.734 1.000 28.536 0 345 VAL BBB CB 1 ? +ATOM 5579 C CG1 . VAL B 1 345 ? 5.725 20.460 46.978 1.000 28.317 0 345 VAL BBB CG1 1 ? +ATOM 5580 C CG2 . VAL B 1 345 ? 5.478 22.385 48.567 1.000 28.396 0 345 VAL BBB CG2 1 ? +ATOM 5581 N N . ILE B 1 346 ? 2.116 20.203 46.577 1.000 30.464 0 346 ILE BBB N 1 ? +ATOM 5582 C CA . ILE B 1 346 ? 1.477 19.028 46.004 1.000 32.298 0 346 ILE BBB CA 1 ? +ATOM 5583 C C . ILE B 1 346 ? 0.541 19.436 44.866 1.000 32.245 0 346 ILE BBB C 1 ? +ATOM 5584 O O . ILE B 1 346 ? 0.446 18.725 43.872 1.000 33.620 0 346 ILE BBB O 1 ? +ATOM 5585 C CB . ILE B 1 346 ? 0.782 18.210 47.122 1.000 33.794 0 346 ILE BBB CB 1 ? +ATOM 5586 C CG1 . ILE B 1 346 ? 1.660 17.040 47.563 1.000 35.863 0 346 ILE BBB CG1 1 ? +ATOM 5587 C CG2 . ILE B 1 346 ? -0.600 17.708 46.737 1.000 33.904 0 346 ILE BBB CG2 1 ? +ATOM 5588 C CD1 . ILE B 1 346 ? 3.108 17.421 47.833 1.000 38.292 0 346 ILE BBB CD1 1 ? +ATOM 5589 N N . SER B 1 347 ? -0.136 20.579 44.996 1.000 31.506 0 347 SER BBB N 1 ? +ATOM 5590 C CA . SER B 1 347 ? -1.157 20.944 44.029 1.000 31.202 0 347 SER BBB CA 1 ? +ATOM 5591 C C . SER B 1 347 ? -0.575 21.827 42.925 1.000 29.612 0 347 SER BBB C 1 ? +ATOM 5592 O O . SER B 1 347 ? -1.316 22.316 42.079 1.000 27.337 0 347 SER BBB O 1 ? +ATOM 5593 C CB . SER B 1 347 ? -2.308 21.612 44.712 1.000 31.540 0 347 SER BBB CB 1 ? +ATOM 5594 O OG . SER B 1 347 ? -1.909 22.869 45.227 1.000 32.005 0 347 SER BBB OG 1 ? +ATOM 5595 N N . PHE B 1 348 ? 0.752 21.995 42.904 1.000 29.327 0 348 PHE BBB N 1 ? +ATOM 5596 C CA . PHE B 1 348 ? 1.368 22.889 41.942 1.000 29.802 0 348 PHE BBB CA 1 ? +ATOM 5597 C C . PHE B 1 348 ? 1.195 22.353 40.524 1.000 31.559 0 348 PHE BBB C 1 ? +ATOM 5598 O O . PHE B 1 348 ? 1.504 21.203 40.251 1.000 33.381 0 348 PHE BBB O 1 ? +ATOM 5599 C CB . PHE B 1 348 ? 2.862 23.081 42.205 1.000 29.175 0 348 PHE BBB CB 1 ? +ATOM 5600 C CG . PHE B 1 348 ? 3.539 23.866 41.109 1.000 27.964 0 348 PHE BBB CG 1 ? +ATOM 5601 C CD1 . PHE B 1 348 ? 3.440 25.247 41.066 1.000 26.298 0 348 PHE BBB CD1 1 ? +ATOM 5602 C CD2 . PHE B 1 348 ? 4.187 23.216 40.070 1.000 27.513 0 348 PHE BBB CD2 1 ? +ATOM 5603 C CE1 . PHE B 1 348 ? 4.015 25.962 40.031 1.000 25.826 0 348 PHE BBB CE1 1 ? +ATOM 5604 C CE2 . PHE B 1 348 ? 4.758 23.936 39.032 1.000 27.705 0 348 PHE BBB CE2 1 ? +ATOM 5605 C CZ . PHE B 1 348 ? 4.678 25.310 39.019 1.000 26.653 0 348 PHE BBB CZ 1 ? +ATOM 5606 N N . VAL B 1 349 ? 0.743 23.218 39.617 1.000 34.100 0 349 VAL BBB N 1 ? +ATOM 5607 C CA . VAL B 1 349 ? 0.682 22.886 38.205 1.000 37.377 0 349 VAL BBB CA 1 ? +ATOM 5608 C C . VAL B 1 349 ? 1.612 23.854 37.495 1.000 38.968 0 349 VAL BBB C 1 ? +ATOM 5609 O O . VAL B 1 349 ? 1.529 25.048 37.748 1.000 39.633 0 349 VAL BBB O 1 ? +ATOM 5610 C CB . VAL B 1 349 ? -0.757 22.984 37.651 1.000 38.331 0 349 VAL BBB CB 1 ? +ATOM 5611 C CG1 . VAL B 1 349 ? -0.796 22.901 36.129 1.000 38.035 0 349 VAL BBB CG1 1 ? +ATOM 5612 C CG2 . VAL B 1 349 ? -1.672 21.934 38.272 1.000 37.747 0 349 VAL BBB CG2 1 ? +ATOM 5613 N N . PRO B 1 350 ? 2.508 23.391 36.593 1.000 44.603 0 350 PRO BBB N 1 ? +ATOM 5614 C CA . PRO B 1 350 ? 3.380 24.297 35.843 1.000 47.695 0 350 PRO BBB CA 1 ? +ATOM 5615 C C . PRO B 1 350 ? 2.591 25.256 34.961 1.000 52.463 0 350 PRO BBB C 1 ? +ATOM 5616 O O . PRO B 1 350 ? 1.492 24.927 34.517 1.000 52.789 0 350 PRO BBB O 1 ? +ATOM 5617 C CB . PRO B 1 350 ? 4.223 23.384 34.942 1.000 47.589 0 350 PRO BBB CB 1 ? +ATOM 5618 C CG . PRO B 1 350 ? 4.085 22.003 35.553 1.000 46.941 0 350 PRO BBB CG 1 ? +ATOM 5619 C CD . PRO B 1 350 ? 2.735 21.983 36.239 1.000 45.606 0 350 PRO BBB CD 1 ? +ATOM 5620 N N . PRO B 1 351 ? 3.144 26.452 34.653 1.000 62.847 0 351 PRO BBB N 1 ? +ATOM 5621 C CA . PRO B 1 351 ? 2.460 27.418 33.793 1.000 65.263 0 351 PRO BBB CA 1 ? +ATOM 5622 C C . PRO B 1 351 ? 2.353 26.867 32.373 1.000 70.304 0 351 PRO BBB C 1 ? +ATOM 5623 O O . PRO B 1 351 ? 3.216 26.105 31.941 1.000 74.514 0 351 PRO BBB O 1 ? +ATOM 5624 C CB . PRO B 1 351 ? 3.367 28.651 33.853 1.000 66.060 0 351 PRO BBB CB 1 ? +ATOM 5625 C CG . PRO B 1 351 ? 4.741 28.068 34.109 1.000 66.355 0 351 PRO BBB CG 1 ? +ATOM 5626 C CD . PRO B 1 351 ? 4.484 26.912 35.052 1.000 65.662 0 351 PRO BBB CD 1 ? +ATOM 5627 N N . PRO B 1 352 ? 1.278 27.187 31.619 1.000 72.253 0 352 PRO BBB N 1 ? +ATOM 5628 C CA . PRO B 1 352 ? 1.132 26.689 30.251 1.000 75.942 0 352 PRO BBB CA 1 ? +ATOM 5629 C C . PRO B 1 352 ? 2.243 27.186 29.329 1.000 77.834 0 352 PRO BBB C 1 ? +ATOM 5630 O O . PRO B 1 352 ? 2.605 28.359 29.373 1.000 76.708 0 352 PRO BBB O 1 ? +ATOM 5631 C CB . PRO B 1 352 ? -0.230 27.240 29.800 1.000 77.678 0 352 PRO BBB CB 1 ? +ATOM 5632 C CG . PRO B 1 352 ? -0.955 27.575 31.093 1.000 76.571 0 352 PRO BBB CG 1 ? +ATOM 5633 C CD . PRO B 1 352 ? 0.134 28.004 32.051 1.000 73.411 0 352 PRO BBB CD 1 ? +ATOM 5634 N N . LEU B 1 353 ? 2.792 26.273 28.518 1.000 83.754 0 353 LEU BBB N 1 ? +ATOM 5635 C CA . LEU B 1 353 ? 3.766 26.617 27.491 1.000 89.280 0 353 LEU BBB CA 1 ? +ATOM 5636 C C . LEU B 1 353 ? 3.127 26.438 26.106 1.000 90.977 0 353 LEU BBB C 1 ? +ATOM 5637 O O . LEU B 1 353 ? 2.205 27.218 25.794 1.000 89.754 0 353 LEU BBB O 1 ? +ATOM 5638 C CB . LEU B 1 353 ? 5.006 25.728 27.637 1.000 90.710 0 353 LEU BBB CB 1 ? +ATOM 5639 C CG . LEU B 1 353 ? 6.102 26.251 28.566 1.000 91.283 0 353 LEU BBB CG 1 ? +ATOM 5640 C CD1 . LEU B 1 353 ? 5.723 26.070 30.027 1.000 90.899 0 353 LEU BBB CD1 1 ? +ATOM 5641 C CD2 . LEU B 1 353 ? 7.429 25.566 28.274 1.000 92.659 0 353 LEU BBB CD2 1 ? +HETATM 5642 C C1 . 87B C 2 . ? 14.581 39.055 3.787 1.000 83.648 0 401 87B AAA C1 1 ? +HETATM 5643 C C10 . 87B C 2 . ? 12.479 38.959 2.593 1.000 77.270 0 401 87B AAA C10 1 ? +HETATM 5644 C C11 . 87B C 2 . ? 13.211 38.784 3.759 1.000 80.578 0 401 87B AAA C11 1 ? +HETATM 5645 C C12 . 87B C 2 . ? 17.274 40.634 4.924 1.000 98.677 0 401 87B AAA C12 1 ? +HETATM 5646 C C13 . 87B C 2 . ? 16.366 41.669 4.694 1.000 94.077 0 401 87B AAA C13 1 ? +HETATM 5647 C C14 . 87B C 2 . ? 16.828 42.948 4.403 1.000 92.270 0 401 87B AAA C14 1 ? +HETATM 5648 C C15 . 87B C 2 . ? 18.195 43.199 4.355 1.000 92.023 0 401 87B AAA C15 1 ? +HETATM 5649 C C16 . 87B C 2 . ? 19.103 42.170 4.584 1.000 93.961 0 401 87B AAA C16 1 ? +HETATM 5650 C C17 . 87B C 2 . ? 18.645 40.890 4.871 1.000 95.685 0 401 87B AAA C17 1 ? +HETATM 5651 C C2 . 87B C 2 . ? 15.202 39.510 2.617 1.000 80.388 0 401 87B AAA C2 1 ? +HETATM 5652 C C3 . 87B C 2 . ? 14.467 39.687 1.448 1.000 78.053 0 401 87B AAA C3 1 ? +HETATM 5653 C C4 . 87B C 2 . ? 13.103 39.412 1.439 1.000 78.400 0 401 87B AAA C4 1 ? +HETATM 5654 C C5 . 87B C 2 . ? 10.987 39.100 1.009 1.000 73.951 0 401 87B AAA C5 1 ? +HETATM 5655 C C6 . 87B C 2 . ? 9.709 39.049 0.276 1.000 74.093 0 401 87B AAA C6 1 ? +HETATM 5656 C C7 . 87B C 2 . ? 8.482 39.379 1.115 1.000 73.973 0 401 87B AAA C7 1 ? +HETATM 5657 C C8 . 87B C 2 . ? 7.955 37.966 0.902 1.000 74.509 0 401 87B AAA C8 1 ? +HETATM 5658 C C9 . 87B C 2 . ? 9.172 37.641 0.053 1.000 74.566 0 401 87B AAA C9 1 ? +HETATM 5659 N N1 . 87B C 2 . ? 15.231 38.871 4.973 1.000 93.854 0 401 87B AAA N1 1 ? +HETATM 5660 N N2 . 87B C 2 . ? 12.162 39.493 0.477 1.000 75.549 0 401 87B AAA N2 1 ? +HETATM 5661 N N3 . 87B C 2 . ? 11.180 38.770 2.304 1.000 75.211 0 401 87B AAA N3 1 ? +HETATM 5662 O O1 . 87B C 2 . ? 17.076 38.918 6.693 1.000 110.786 0 401 87B AAA O1 1 ? +HETATM 5663 O O2 . 87B C 2 . ? 17.610 38.197 4.452 1.000 110.074 0 401 87B AAA O2 1 ? +HETATM 5664 S S1 . 87B C 2 . ? 16.795 39.144 5.254 1.000 108.149 0 401 87B AAA S1 1 ? +HETATM 5665 C C1 . 87B D 2 . ? 17.204 36.314 47.724 0.000 48.993 0 401 87B BBB C1 1 ? +HETATM 5666 C C10 . 87B D 2 . ? 15.982 35.076 49.374 0.000 48.993 0 401 87B BBB C10 1 ? +HETATM 5667 C C11 . 87B D 2 . ? 16.435 35.214 48.071 0.000 48.993 0 401 87B BBB C11 1 ? +HETATM 5668 C C12 . 87B D 2 . ? 15.764 35.176 45.101 0.000 48.993 0 401 87B BBB C12 1 ? +HETATM 5669 C C13 . 87B D 2 . ? 15.326 34.701 43.870 0.000 48.993 0 401 87B BBB C13 1 ? +HETATM 5670 C C14 . 87B D 2 . ? 13.966 34.584 43.609 0.000 48.993 0 401 87B BBB C14 1 ? +HETATM 5671 C C15 . 87B D 2 . ? 13.040 34.940 44.583 0.000 48.993 0 401 87B BBB C15 1 ? +HETATM 5672 C C16 . 87B D 2 . ? 13.477 35.412 45.816 0.000 48.993 0 401 87B BBB C16 1 ? +HETATM 5673 C C17 . 87B D 2 . ? 14.838 35.530 46.076 0.000 48.993 0 401 87B BBB C17 1 ? +HETATM 5674 C C2 . 87B D 2 . ? 17.523 37.273 48.681 0.000 48.993 0 401 87B BBB C2 1 ? +HETATM 5675 C C3 . 87B D 2 . ? 17.065 37.134 49.986 0.000 48.993 0 401 87B BBB C3 1 ? +HETATM 5676 C C4 . 87B D 2 . ? 16.294 36.032 50.330 0.000 48.993 0 401 87B BBB C4 1 ? +HETATM 5677 C C5 . 87B D 2 . ? 15.074 34.483 51.264 0.000 48.993 0 401 87B BBB C5 1 ? +HETATM 5678 C C6 . 87B D 2 . ? 14.331 33.701 52.261 0.000 48.993 0 401 87B BBB C6 1 ? +HETATM 5679 C C7 . 87B D 2 . ? 15.295 32.858 53.075 0.000 48.993 0 401 87B BBB C7 1 ? +HETATM 5680 C C8 . 87B D 2 . ? 14.747 31.593 52.425 0.000 48.993 0 401 87B BBB C8 1 ? +HETATM 5681 C C9 . 87B D 2 . ? 13.708 32.430 51.696 0.000 48.993 0 401 87B BBB C9 1 ? +HETATM 5682 N N1 . 87B D 2 . ? 17.647 36.441 46.457 0.000 48.993 0 401 87B BBB N1 1 ? +HETATM 5683 N N2 . 87B D 2 . ? 15.729 35.643 51.491 0.000 48.993 0 401 87B BBB N2 1 ? +HETATM 5684 N N3 . 87B D 2 . ? 15.234 34.130 49.972 0.000 48.993 0 401 87B BBB N3 1 ? +HETATM 5685 O O1 . 87B D 2 . ? 18.020 35.630 44.111 0.000 48.993 0 401 87B BBB O1 1 ? +HETATM 5686 O O2 . 87B D 2 . ? 17.833 34.003 45.884 0.000 48.993 0 401 87B BBB O2 1 ? +HETATM 5687 S S1 . 87B D 2 . ? 17.332 35.300 45.378 0.000 48.993 0 401 87B BBB S1 1 ? +HETATM 5688 P PG . ATP E 3 . ? 25.635 32.317 65.582 0.000 48.993 0 402 ATP BBB PG 1 ? +HETATM 5689 O O1G . ATP E 3 . ? 25.419 32.136 67.066 0.000 48.993 0 402 ATP BBB O1G 1 ? +HETATM 5690 O O2G . ATP E 3 . ? 25.481 33.752 65.141 0.000 48.993 0 402 ATP BBB O2G 1 ? +HETATM 5691 O O3G . ATP E 3 . ? 26.923 31.692 65.101 0.000 48.993 0 402 ATP BBB O3G 1 ? +HETATM 5692 P PB . ATP E 3 . ? 23.718 31.651 63.440 0.000 48.993 0 402 ATP BBB PB 1 ? +HETATM 5693 O O1B . ATP E 3 . ? 24.370 32.761 62.683 0.000 48.993 0 402 ATP BBB O1B 1 ? +HETATM 5694 O O2B . ATP E 3 . ? 23.590 30.304 62.810 0.000 48.993 0 402 ATP BBB O2B 1 ? +HETATM 5695 O O3B . ATP E 3 . ? 24.450 31.495 64.856 0.000 48.993 0 402 ATP BBB O3B 1 ? +HETATM 5696 P PA . ATP E 3 . ? 21.503 33.535 63.690 0.000 48.993 0 402 ATP BBB PA 1 ? +HETATM 5697 O O1A . ATP E 3 . ? 21.832 34.047 62.326 0.000 48.993 0 402 ATP BBB O1A 1 ? +HETATM 5698 O O2A . ATP E 3 . ? 21.774 34.420 64.862 0.000 48.993 0 402 ATP BBB O2A 1 ? +HETATM 5699 O O3A . ATP E 3 . ? 22.268 32.143 63.906 0.000 48.993 0 402 ATP BBB O3A 1 ? +HETATM 5700 O "O5'" . ATP E 3 . ? 19.971 33.061 63.727 0.000 48.993 0 402 ATP BBB "O5'" 1 ? +HETATM 5701 C "C5'" . ATP E 3 . ? 18.970 34.010 64.175 0.000 48.993 0 402 ATP BBB "C5'" 1 ? +HETATM 5702 C "C4'" . ATP E 3 . ? 17.721 33.854 63.343 0.000 48.993 0 402 ATP BBB "C4'" 1 ? +HETATM 5703 O "O4'" . ATP E 3 . ? 17.439 32.440 63.170 0.000 48.993 0 402 ATP BBB "O4'" 1 ? +HETATM 5704 C "C3'" . ATP E 3 . ? 16.441 34.458 63.937 0.000 48.993 0 402 ATP BBB "C3'" 1 ? +HETATM 5705 O "O3'" . ATP E 3 . ? 16.223 35.780 63.461 0.000 48.993 0 402 ATP BBB "O3'" 1 ? +HETATM 5706 C "C2'" . ATP E 3 . ? 15.361 33.500 63.431 0.000 48.993 0 402 ATP BBB "C2'" 1 ? +HETATM 5707 O "O2'" . ATP E 3 . ? 14.956 33.812 62.117 0.000 48.993 0 402 ATP BBB "O2'" 1 ? +HETATM 5708 C "C1'" . ATP E 3 . ? 16.099 32.168 63.510 0.000 48.993 0 402 ATP BBB "C1'" 1 ? +HETATM 5709 N N9 . ATP E 3 . ? 16.073 31.575 64.842 0.000 48.993 0 402 ATP BBB N9 1 ? +HETATM 5710 C C8 . ATP E 3 . ? 16.699 32.037 65.970 0.000 48.993 0 402 ATP BBB C8 1 ? +HETATM 5711 N N7 . ATP E 3 . ? 16.470 31.282 67.020 0.000 48.993 0 402 ATP BBB N7 1 ? +HETATM 5712 C C5 . ATP E 3 . ? 15.646 30.266 66.551 0.000 48.993 0 402 ATP BBB C5 1 ? +HETATM 5713 C C6 . ATP E 3 . ? 15.056 29.150 67.175 0.000 48.993 0 402 ATP BBB C6 1 ? +HETATM 5714 N N6 . ATP E 3 . ? 15.206 28.855 68.463 0.000 48.993 0 402 ATP BBB N6 1 ? +HETATM 5715 N N1 . ATP E 3 . ? 14.291 28.341 66.406 0.000 48.993 0 402 ATP BBB N1 1 ? +HETATM 5716 C C2 . ATP E 3 . ? 14.143 28.642 65.110 0.000 48.993 0 402 ATP BBB C2 1 ? +HETATM 5717 N N3 . ATP E 3 . ? 14.644 29.661 64.417 0.000 48.993 0 402 ATP BBB N3 1 ? +HETATM 5718 C C4 . ATP E 3 . ? 15.396 30.443 65.207 0.000 48.993 0 402 ATP BBB C4 1 ? +HETATM 5719 O O . HOH F 4 . ? 3.242 55.570 19.135 1.000 49.671 0 501 HOH AAA O 1 ? +HETATM 5720 O O . HOH F 4 . ? 23.793 62.354 13.734 1.000 59.017 0 502 HOH AAA O 1 ? +HETATM 5721 O O . HOH F 4 . ? 18.916 49.161 14.334 1.000 61.861 0 503 HOH AAA O 1 ? +HETATM 5722 O O . HOH F 4 . ? 32.441 16.783 12.843 1.000 46.765 0 504 HOH AAA O 1 ? +HETATM 5723 O O . HOH F 4 . ? 36.352 31.892 6.854 1.000 43.020 0 505 HOH AAA O 1 ? +HETATM 5724 O O . HOH F 4 . ? 26.208 41.662 -0.504 1.000 39.142 0 506 HOH AAA O 1 ? +HETATM 5725 O O . HOH F 4 . ? 35.369 45.450 10.496 1.000 33.940 0 507 HOH AAA O 1 ? +HETATM 5726 O O . HOH F 4 . ? 16.715 17.100 -17.548 1.000 52.487 0 508 HOH AAA O 1 ? +HETATM 5727 O O . HOH F 4 . ? 35.070 25.999 -12.204 1.000 48.758 0 509 HOH AAA O 1 ? +HETATM 5728 O O . HOH F 4 . ? 29.791 14.341 5.408 1.000 46.990 0 510 HOH AAA O 1 ? +HETATM 5729 O O . HOH F 4 . ? 32.700 27.415 -10.762 1.000 58.407 0 511 HOH AAA O 1 ? +HETATM 5730 O O . HOH F 4 . ? 27.888 28.039 -6.195 1.000 38.647 0 512 HOH AAA O 1 ? +HETATM 5731 O O . HOH F 4 . ? 28.626 21.177 2.058 1.000 39.375 0 513 HOH AAA O 1 ? +HETATM 5732 O O . HOH F 4 . ? 9.617 18.495 5.772 1.000 54.074 0 514 HOH AAA O 1 ? +HETATM 5733 O O . HOH F 4 . ? 30.902 25.528 12.979 1.000 53.898 0 515 HOH AAA O 1 ? +HETATM 5734 O O . HOH F 4 . ? 14.016 48.592 16.203 1.000 53.470 0 516 HOH AAA O 1 ? +HETATM 5735 O O . HOH F 4 . ? 21.388 55.764 14.815 1.000 42.032 0 517 HOH AAA O 1 ? +HETATM 5736 O O . HOH F 4 . ? 21.241 49.967 19.936 1.000 32.701 0 518 HOH AAA O 1 ? +HETATM 5737 O O . HOH F 4 . ? 12.763 50.182 -12.787 1.000 63.997 0 519 HOH AAA O 1 ? +HETATM 5738 O O . HOH F 4 . ? 29.919 44.886 0.605 1.000 38.844 0 520 HOH AAA O 1 ? +HETATM 5739 O O . HOH F 4 . ? 15.325 19.184 24.448 1.000 58.280 0 521 HOH AAA O 1 ? +HETATM 5740 O O . HOH F 4 . ? 31.485 24.096 -0.548 1.000 30.336 0 522 HOH AAA O 1 ? +HETATM 5741 O O . HOH F 4 . ? 32.533 23.771 2.137 1.000 47.238 0 523 HOH AAA O 1 ? +HETATM 5742 O O . HOH F 4 . ? 35.576 28.949 -17.858 1.000 47.484 0 524 HOH AAA O 1 ? +HETATM 5743 O O . HOH F 4 . ? 30.775 28.542 12.437 1.000 48.686 0 525 HOH AAA O 1 ? +HETATM 5744 O O . HOH F 4 . ? 1.414 51.677 12.644 1.000 51.724 0 526 HOH AAA O 1 ? +HETATM 5745 O O . HOH F 4 . ? 41.751 38.523 15.662 1.000 52.356 0 527 HOH AAA O 1 ? +HETATM 5746 O O . HOH F 4 . ? 37.432 31.440 3.996 1.000 57.555 0 528 HOH AAA O 1 ? +HETATM 5747 O O . HOH F 4 . ? 30.227 21.792 -0.022 1.000 26.720 0 529 HOH AAA O 1 ? +HETATM 5748 O O . HOH F 4 . ? 28.882 29.947 10.930 1.000 47.899 0 530 HOH AAA O 1 ? +HETATM 5749 O O . HOH F 4 . ? 18.666 50.840 20.181 1.000 52.988 0 531 HOH AAA O 1 ? +HETATM 5750 O O . HOH F 4 . ? 25.224 42.594 27.977 1.000 53.691 0 532 HOH AAA O 1 ? +HETATM 5751 O O . HOH F 4 . ? 30.421 21.262 18.152 1.000 61.279 0 533 HOH AAA O 1 ? +HETATM 5752 O O . HOH F 4 . ? 4.352 18.378 23.324 1.000 64.920 0 534 HOH AAA O 1 ? +HETATM 5753 O O . HOH F 4 . ? 31.846 23.084 9.882 1.000 63.717 0 535 HOH AAA O 1 ? +HETATM 5754 O O . HOH F 4 . ? 26.224 62.941 -1.651 1.000 48.405 0 536 HOH AAA O 1 ? +HETATM 5755 O O . HOH F 4 . ? 1.329 48.775 16.767 1.000 51.123 0 537 HOH AAA O 1 ? +HETATM 5756 O O . HOH F 4 . ? 18.831 63.436 13.741 1.000 56.107 0 538 HOH AAA O 1 ? +HETATM 5757 O O . HOH F 4 . ? 40.177 27.477 4.061 1.000 64.855 0 539 HOH AAA O 1 ? +HETATM 5758 O O . HOH F 4 . ? 3.596 30.935 6.707 1.000 56.990 0 540 HOH AAA O 1 ? +HETATM 5759 O O . HOH F 4 . ? 28.092 61.330 -1.016 1.000 51.695 0 541 HOH AAA O 1 ? +HETATM 5760 O O . HOH F 4 . ? 22.188 59.946 -3.470 1.000 60.191 0 542 HOH AAA O 1 ? +HETATM 5761 O O . HOH F 4 . ? 8.344 43.170 15.998 1.000 46.537 0 543 HOH AAA O 1 ? +HETATM 5762 O O . HOH F 4 . ? 33.734 57.928 2.530 1.000 50.838 0 544 HOH AAA O 1 ? +HETATM 5763 O O . HOH F 4 . ? 40.446 30.212 3.955 1.000 60.149 0 545 HOH AAA O 1 ? +HETATM 5764 O O . HOH F 4 . ? 10.780 39.500 18.535 1.000 56.106 0 546 HOH AAA O 1 ? +HETATM 5765 O O . HOH F 4 . ? 1.215 18.062 -12.300 1.000 52.053 0 547 HOH AAA O 1 ? +HETATM 5766 O O . HOH F 4 . ? 1.023 11.904 21.047 1.000 63.457 0 548 HOH AAA O 1 ? +HETATM 5767 O O . HOH F 4 . ? -5.301 30.640 6.766 1.000 65.917 0 549 HOH AAA O 1 ? +HETATM 5768 O O . HOH G 4 . ? -6.401 37.769 59.212 1.000 51.991 0 501 HOH BBB O 1 ? +HETATM 5769 O O . HOH G 4 . ? -2.288 36.974 37.135 1.000 35.393 0 502 HOH BBB O 1 ? +HETATM 5770 O O . HOH G 4 . ? 2.364 36.406 49.732 1.000 50.727 0 503 HOH BBB O 1 ? +HETATM 5771 O O . HOH G 4 . ? 20.040 43.531 23.431 1.000 46.550 0 504 HOH BBB O 1 ? +HETATM 5772 O O . HOH G 4 . ? 4.446 14.012 48.496 1.000 38.768 0 505 HOH BBB O 1 ? +HETATM 5773 O O . HOH G 4 . ? 0.757 11.918 37.130 1.000 46.781 0 506 HOH BBB O 1 ? +HETATM 5774 O O . HOH G 4 . ? -3.908 44.638 29.199 1.000 44.344 0 507 HOH BBB O 1 ? +HETATM 5775 O O . HOH G 4 . ? -0.667 31.496 45.880 1.000 32.584 0 508 HOH BBB O 1 ? +HETATM 5776 O O . HOH G 4 . ? 14.058 22.492 52.285 1.000 44.352 0 509 HOH BBB O 1 ? +HETATM 5777 O O . HOH G 4 . ? 0.528 59.490 32.930 1.000 39.569 0 510 HOH BBB O 1 ? +HETATM 5778 O O . HOH G 4 . ? -6.169 47.063 21.734 1.000 42.785 0 511 HOH BBB O 1 ? +HETATM 5779 O O . HOH G 4 . ? 9.264 17.961 38.342 1.000 51.806 0 512 HOH BBB O 1 ? +HETATM 5780 O O . HOH G 4 . ? 22.951 34.024 36.357 1.000 59.188 0 513 HOH BBB O 1 ? +HETATM 5781 O O . HOH G 4 . ? 21.633 60.173 38.603 1.000 44.607 0 514 HOH BBB O 1 ? +HETATM 5782 O O . HOH G 4 . ? 16.055 13.407 50.666 1.000 48.673 0 515 HOH BBB O 1 ? +HETATM 5783 O O . HOH G 4 . ? 7.166 13.392 46.438 1.000 46.266 0 516 HOH BBB O 1 ? +HETATM 5784 O O . HOH G 4 . ? 1.368 44.639 33.255 1.000 18.850 0 517 HOH BBB O 1 ? +HETATM 5785 O O . HOH G 4 . ? 9.864 66.599 42.430 1.000 35.685 0 518 HOH BBB O 1 ? +HETATM 5786 O O . HOH G 4 . ? 0.918 10.128 50.410 1.000 44.649 0 519 HOH BBB O 1 ? +HETATM 5787 O O . HOH G 4 . ? -4.863 33.372 52.254 1.000 32.886 0 520 HOH BBB O 1 ? +HETATM 5788 O O . HOH G 4 . ? 5.979 35.353 36.319 1.000 29.026 0 521 HOH BBB O 1 ? +HETATM 5789 O O . HOH G 4 . ? 20.029 57.126 44.318 1.000 40.457 0 522 HOH BBB O 1 ? +HETATM 5790 O O . HOH G 4 . ? 5.161 19.281 42.919 1.000 34.299 0 523 HOH BBB O 1 ? +HETATM 5791 O O . HOH G 4 . ? -0.457 26.437 35.606 1.000 40.058 0 524 HOH BBB O 1 ? +HETATM 5792 O O . HOH G 4 . ? 22.741 63.494 45.438 1.000 31.178 0 525 HOH BBB O 1 ? +HETATM 5793 O O . HOH G 4 . ? -1.033 47.180 48.397 1.000 47.338 0 526 HOH BBB O 1 ? +HETATM 5794 O O . HOH G 4 . ? -0.612 51.254 38.998 1.000 31.700 0 527 HOH BBB O 1 ? +HETATM 5795 O O . HOH G 4 . ? 20.146 14.636 42.692 1.000 51.570 0 528 HOH BBB O 1 ? +HETATM 5796 O O . HOH G 4 . ? -3.156 20.368 41.344 1.000 46.056 0 529 HOH BBB O 1 ? +HETATM 5797 O O . HOH G 4 . ? 1.233 51.623 40.945 1.000 34.545 0 530 HOH BBB O 1 ? +HETATM 5798 O O . HOH G 4 . ? 16.319 57.774 47.472 1.000 35.809 0 531 HOH BBB O 1 ? +HETATM 5799 O O . HOH G 4 . ? 10.920 39.723 30.163 1.000 47.010 0 532 HOH BBB O 1 ? +HETATM 5800 O O . HOH G 4 . ? -0.260 64.441 41.221 1.000 49.567 0 533 HOH BBB O 1 ? +HETATM 5801 O O . HOH G 4 . ? 23.037 16.240 38.712 1.000 54.092 0 534 HOH BBB O 1 ? +HETATM 5802 O O . HOH G 4 . ? 4.764 60.568 51.795 1.000 46.848 0 535 HOH BBB O 1 ? +HETATM 5803 O O . HOH G 4 . ? 10.047 33.557 34.964 1.000 47.491 0 536 HOH BBB O 1 ? +HETATM 5804 O O . HOH G 4 . ? -2.923 59.349 41.542 1.000 47.503 0 537 HOH BBB O 1 ? +HETATM 5805 O O . HOH G 4 . ? 20.271 56.016 41.769 1.000 32.951 0 538 HOH BBB O 1 ? +HETATM 5806 O O . HOH G 4 . ? 2.530 38.963 30.672 1.000 49.690 0 539 HOH BBB O 1 ? +HETATM 5807 O O . HOH G 4 . ? -1.780 48.522 39.336 1.000 27.938 0 540 HOH BBB O 1 ? +HETATM 5808 O O . HOH G 4 . ? -1.878 58.060 53.339 1.000 51.887 0 541 HOH BBB O 1 ? +HETATM 5809 O O . HOH G 4 . ? 5.924 10.160 34.663 1.000 51.947 0 542 HOH BBB O 1 ? +HETATM 5810 O O . HOH G 4 . ? -3.582 22.330 55.570 1.000 48.704 0 543 HOH BBB O 1 ? +HETATM 5811 O O . HOH G 4 . ? -3.820 59.670 45.773 1.000 40.423 0 544 HOH BBB O 1 ? +HETATM 5812 O O . HOH G 4 . ? -5.560 41.712 32.747 1.000 36.414 0 545 HOH BBB O 1 ? +HETATM 5813 O O . HOH G 4 . ? 11.286 15.988 52.281 1.000 33.363 0 546 HOH BBB O 1 ? +HETATM 5814 O O . HOH G 4 . ? -1.674 36.026 34.936 1.000 37.207 0 547 HOH BBB O 1 ? +HETATM 5815 O O . HOH G 4 . ? -4.574 61.804 53.041 1.000 54.578 0 548 HOH BBB O 1 ? +HETATM 5816 O O . HOH G 4 . ? -1.087 32.976 69.664 1.000 70.492 0 549 HOH BBB O 1 ? +HETATM 5817 O O . HOH G 4 . ? 11.315 10.671 35.836 1.000 45.696 0 550 HOH BBB O 1 ? +HETATM 5818 O O . HOH G 4 . ? 28.176 44.544 29.667 1.000 47.800 0 551 HOH BBB O 1 ? +HETATM 5819 O O . HOH G 4 . ? 11.335 57.803 62.940 1.000 52.630 0 552 HOH BBB O 1 ? +HETATM 5820 O O . HOH G 4 . ? 5.808 14.891 61.214 1.000 51.057 0 553 HOH BBB O 1 ? +HETATM 5821 O O . HOH G 4 . ? -3.009 48.726 41.583 1.000 42.018 0 554 HOH BBB O 1 ? +HETATM 5822 O O . HOH G 4 . ? 4.009 55.395 61.187 1.000 55.675 0 555 HOH BBB O 1 ? +HETATM 5823 O O . HOH G 4 . ? 12.469 24.453 23.752 1.000 72.975 0 556 HOH BBB O 1 ? +HETATM 5824 O O . HOH G 4 . ? 2.458 35.500 31.345 1.000 38.906 0 557 HOH BBB O 1 ? +HETATM 5825 O O . HOH G 4 . ? 0.795 41.678 55.558 1.000 65.883 0 558 HOH BBB O 1 ? +HETATM 5826 O O . HOH G 4 . ? -4.341 58.459 52.282 1.000 55.540 0 559 HOH BBB O 1 ? +HETATM 5827 O O . HOH G 4 . ? 9.055 59.735 71.187 1.000 68.716 0 560 HOH BBB O 1 ? +HETATM 5828 O O . HOH G 4 . ? 12.648 35.074 28.087 1.000 50.271 0 561 HOH BBB O 1 ? +HETATM 5829 O O . HOH G 4 . ? 3.031 15.572 44.032 1.000 45.222 0 562 HOH BBB O 1 ? +HETATM 5830 O O . HOH G 4 . ? -2.321 15.071 42.145 1.000 43.917 0 563 HOH BBB O 1 ? +HETATM 5831 O O . HOH G 4 . ? 3.074 9.262 30.161 1.000 53.801 0 564 HOH BBB O 1 ? +HETATM 5832 O O . HOH G 4 . ? 19.269 31.730 41.265 1.000 47.353 0 565 HOH BBB O 1 ? +HETATM 5833 O O . HOH G 4 . ? -6.551 68.479 57.168 1.000 61.400 0 566 HOH BBB O 1 ? +HETATM 5834 O O . HOH G 4 . ? -3.419 48.584 53.053 1.000 58.420 0 567 HOH BBB O 1 ? +HETATM 5835 O O . HOH G 4 . ? 0.065 63.328 71.194 1.000 79.553 0 568 HOH BBB 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 . ARG A 5 ? 1.15275204 0.85621488 1.30338252 -0.03914991 0.13650666 -0.01370839 5 ARG AAA N +2 C CA . ARG A 5 ? 1.12582552 0.85772729 1.29281068 -0.03292024 0.12165633 -0.03380790 5 ARG AAA CA +3 C C . ARG A 5 ? 1.14362979 0.85772449 1.30432892 -0.01990913 0.10817112 -0.02873277 5 ARG AAA C +4 O O . ARG A 5 ? 1.20858490 0.90209794 1.39008880 -0.01842499 0.10719240 -0.03027066 5 ARG AAA O +5 C CB . ARG A 5 ? 1.12312126 0.87146342 1.33163667 -0.04101306 0.12494746 -0.05573566 5 ARG AAA CB +6 C CG . ARG A 5 ? 1.10812438 0.89376509 1.32870674 -0.03813063 0.11394772 -0.07772071 5 ARG AAA CG +7 C CD . ARG A 5 ? 1.13001430 0.91584492 1.35111094 -0.02637168 0.09995942 -0.08253533 5 ARG AAA CD +8 N NE . ARG A 5 ? 1.10997522 0.92942047 1.34833884 -0.02555090 0.09264847 -0.10563796 5 ARG AAA NE +9 C CZ . ARG A 5 ? 1.12734807 0.95404327 1.37511396 -0.01715208 0.08227462 -0.11638324 5 ARG AAA CZ +10 N NH1 . ARG A 5 ? 1.15989399 0.96245515 1.40413165 -0.00797136 0.07615805 -0.10678212 5 ARG AAA NH1 +11 N NH2 . ARG A 5 ? 1.09041882 0.94870251 1.35087097 -0.01769125 0.07797787 -0.13711631 5 ARG AAA NH2 +12 N N . PRO A 6 ? 1.10379243 0.82514292 1.23805094 -0.00981962 0.09672593 -0.02339276 6 PRO AAA N +13 C CA . PRO A 6 ? 1.09019995 0.79463708 1.21818137 0.00354459 0.08282194 -0.01827820 6 PRO AAA CA +14 C C . PRO A 6 ? 1.02792096 0.75127667 1.18704927 0.00858452 0.07206439 -0.03982545 6 PRO AAA C +15 O O . PRO A 6 ? 0.95969206 0.70567226 1.14526391 0.00132080 0.07611129 -0.05831494 6 PRO AAA O +16 C CB . PRO A 6 ? 1.10361063 0.81531227 1.19559765 0.01069877 0.07552100 -0.00821630 6 PRO AAA CB +17 C CG . PRO A 6 ? 1.08299041 0.83021677 1.17604542 0.00262697 0.08037198 -0.01930687 6 PRO AAA CG +18 C CD . PRO A 6 ? 1.09490395 0.84105116 1.20663786 -0.01052637 0.09582376 -0.02297258 6 PRO AAA CD +19 N N . THR A 7 ? 1.01977432 0.73360980 1.17545617 0.02152893 0.05812921 -0.03788025 7 THR AAA N +20 C CA . THR A 7 ? 0.99927980 0.72997481 1.18366826 0.02790331 0.04770558 -0.05801427 7 THR AAA CA +21 C C . THR A 7 ? 0.97962636 0.74593264 1.15655184 0.03119229 0.04038744 -0.06840745 7 THR AAA C +22 O O . THR A 7 ? 0.99242198 0.75802279 1.14118791 0.03598668 0.03555787 -0.05642971 7 THR AAA O +23 C CB . THR A 7 ? 1.01912344 0.72011638 1.20815611 0.04076015 0.03594835 -0.05153579 7 THR AAA CB +24 O OG1 . THR A 7 ? 1.06796336 0.72931248 1.25173759 0.03788766 0.04324275 -0.03404491 7 THR AAA OG1 +25 C CG2 . THR A 7 ? 1.01194787 0.72585028 1.23908436 0.04580384 0.02822262 -0.07417920 7 THR AAA CG2 +26 N N . PHE A 8 ? 0.94250733 0.73909557 1.14484107 0.02857356 0.03975097 -0.09098715 8 PHE AAA N +27 C CA . PHE A 8 ? 0.89919782 0.72989285 1.09781015 0.03033861 0.03453099 -0.10204730 8 PHE AAA CA +28 C C . PHE A 8 ? 0.90652370 0.74404550 1.12581277 0.04084524 0.02339600 -0.11540233 8 PHE AAA C +29 O O . PHE A 8 ? 0.95494682 0.77769363 1.19801533 0.04478759 0.02094285 -0.12205584 8 PHE AAA O +30 C CB . PHE A 8 ? 0.87552631 0.73711872 1.08357382 0.01943943 0.04268300 -0.11745165 8 PHE AAA CB +31 C CG . PHE A 8 ? 0.88214421 0.74625576 1.06989455 0.01005961 0.05157050 -0.10713168 8 PHE AAA CG +32 C CD1 . PHE A 8 ? 0.88865036 0.72906601 1.07445407 0.00432747 0.06037404 -0.09598470 8 PHE AAA CD1 +33 C CD2 . PHE A 8 ? 0.85431778 0.74454629 1.02664375 0.00674036 0.05154432 -0.10900418 8 PHE AAA CD2 +34 C CE1 . PHE A 8 ? 0.88798797 0.73286819 1.05824184 -0.00405851 0.06889582 -0.08840206 8 PHE AAA CE1 +35 C CE2 . PHE A 8 ? 0.84238398 0.73529094 0.99868453 -0.00099225 0.05869085 -0.10086474 8 PHE AAA CE2 +36 C CZ . PHE A 8 ? 0.85035241 0.72166461 1.00637650 -0.00618863 0.06735947 -0.09133665 8 PHE AAA CZ +37 N N . TYR A 9 ? 0.89640641 0.75661695 1.10877514 0.04514343 0.01694690 -0.11999661 9 TYR AAA N +38 C CA . TYR A 9 ? 0.90725386 0.78220886 1.14265680 0.05352227 0.00827761 -0.13641386 9 TYR AAA CA +39 C C . TYR A 9 ? 0.89036524 0.80496860 1.12667847 0.04823365 0.01144584 -0.15041439 9 TYR AAA C +40 O O . TYR A 9 ? 0.86386609 0.78897232 1.07724929 0.04217970 0.01530707 -0.14218767 9 TYR AAA O +41 C CB . TYR A 9 ? 0.95274794 0.80772060 1.18127418 0.06709784 -0.00529629 -0.12575442 9 TYR AAA CB +42 C CG . TYR A 9 ? 0.98332769 0.84761781 1.18671429 0.06974547 -0.01053981 -0.11622851 9 TYR AAA CG +43 C CD1 . TYR A 9 ? 0.97440326 0.87095630 1.18665934 0.07037285 -0.01333600 -0.12971835 9 TYR AAA CD1 +44 C CD2 . TYR A 9 ? 1.01499748 0.85572046 1.18629313 0.07145651 -0.01225927 -0.09428808 9 TYR AAA CD2 +45 C CE1 . TYR A 9 ? 0.96617103 0.87090862 1.15868926 0.07242839 -0.01841965 -0.12196364 9 TYR AAA CE1 +46 C CE2 . TYR A 9 ? 1.02188778 0.87132972 1.17148983 0.07427988 -0.01786394 -0.08722585 9 TYR AAA CE2 +47 C CZ . TYR A 9 ? 0.98613143 0.86739594 1.14769614 0.07474948 -0.02141404 -0.10123894 9 TYR AAA CZ +48 O OH . TYR A 9 ? 0.94596499 0.83565193 1.08932960 0.07715510 -0.02721225 -0.09523981 9 TYR AAA OH +49 N N . ARG A 10 ? 0.91642964 0.85223925 1.17947268 0.05046468 0.01027417 -0.17168792 10 ARG AAA N +50 C CA . ARG A 10 ? 0.91602278 0.88892418 1.18069696 0.04437370 0.01545174 -0.18601452 10 ARG AAA CA +51 C C . ARG A 10 ? 0.89108485 0.87774718 1.15916729 0.05166551 0.00794742 -0.18916126 10 ARG AAA C +52 O O . ARG A 10 ? 0.91706955 0.88793558 1.19517207 0.06275380 -0.00241511 -0.18682338 10 ARG AAA O +53 C CB . ARG A 10 ? 0.93352175 0.92387116 1.22338963 0.04056187 0.02140889 -0.20887992 10 ARG AAA CB +54 C CG . ARG A 10 ? 0.97084492 0.95000458 1.26104951 0.03294541 0.02822645 -0.20822951 10 ARG AAA CG +55 C CD . ARG A 10 ? 0.99662185 0.99227071 1.31248868 0.03007102 0.03262354 -0.23254777 10 ARG AAA CD +56 N NE . ARG A 10 ? 1.00033545 1.03000391 1.30760729 0.02244300 0.03908751 -0.24476224 10 ARG AAA NE +57 C CZ . ARG A 10 ? 1.01216412 1.06871235 1.32054043 0.02353242 0.03990554 -0.25580573 10 ARG AAA CZ +58 N NH1 . ARG A 10 ? 1.00018060 1.05760825 1.32595038 0.03241203 0.03450134 -0.26179790 10 ARG AAA NH1 +59 N NH2 . ARG A 10 ? 1.01939237 1.10213161 1.31252742 0.01561864 0.04634718 -0.26157722 10 ARG AAA NH2 +60 N N . GLN A 11 ? 0.85384977 0.86958045 1.11408103 0.04521771 0.01303215 -0.19443449 11 GLN AAA N +61 C CA . GLN A 11 ? 0.86227268 0.89283258 1.12343061 0.04936359 0.00785309 -0.19556396 11 GLN AAA CA +62 C C . GLN A 11 ? 0.87680370 0.93973893 1.13135171 0.03897044 0.01755557 -0.20334503 11 GLN AAA C +63 O O . GLN A 11 ? 0.87170750 0.93905628 1.11064661 0.02969129 0.02539828 -0.20050918 11 GLN AAA O +64 C CB . GLN A 11 ? 0.88598961 0.89581394 1.12356615 0.05384762 -0.00028053 -0.17432648 11 GLN AAA CB +65 C CG . GLN A 11 ? 0.88558888 0.90867782 1.12618089 0.05898710 -0.00765392 -0.17562383 11 GLN AAA CG +66 C CD . GLN A 11 ? 0.87365186 0.87682724 1.08914745 0.06360418 -0.01622416 -0.15606020 11 GLN AAA CD +67 O OE1 . GLN A 11 ? 0.89064515 0.87135834 1.08372962 0.06198872 -0.01491416 -0.14064617 11 GLN AAA OE1 +68 N NE2 . GLN A 11 ? 0.86119866 0.87365150 1.08112705 0.06921599 -0.02468184 -0.15767165 11 GLN AAA NE2 +69 N N . GLU A 12 ? 0.88272941 0.96754730 1.14943004 0.04055247 0.01685727 -0.21285291 12 GLU AAA N +70 C CA . GLU A 12 ? 0.85331810 0.96702832 1.11237752 0.03040310 0.02671404 -0.21839455 12 GLU AAA CA +71 C C . GLU A 12 ? 0.82400060 0.94555861 1.07882738 0.03122102 0.02272782 -0.21166252 12 GLU AAA C +72 O O . GLU A 12 ? 0.79892552 0.92722261 1.07617354 0.03840210 0.01711921 -0.22041795 12 GLU AAA O +73 C CB . GLU A 12 ? 0.84195799 0.98138905 1.12424517 0.02837313 0.03473862 -0.24186938 12 GLU AAA CB +74 C CG . GLU A 12 ? 0.83761007 1.00377595 1.10572100 0.01645654 0.04702772 -0.24627146 12 GLU AAA CG +75 C CD . GLU A 12 ? 0.85344398 1.04948652 1.14292169 0.01470594 0.05550189 -0.26787099 12 GLU AAA CD +76 O OE1 . GLU A 12 ? 0.84931862 1.05139935 1.15622032 0.01693430 0.05849271 -0.28521797 12 GLU AAA OE1 +77 O OE2 . GLU A 12 ? 0.86817455 1.08156896 1.15804696 0.01087494 0.05962618 -0.26792413 12 GLU AAA OE2 +78 N N . LEU A 13 ? 0.84032053 0.96134484 1.06866443 0.02397359 0.02517290 -0.19727607 13 LEU AAA N +79 C CA . LEU A 13 ? 0.86104035 0.99384570 1.08514488 0.02151216 0.02412004 -0.19261627 13 LEU AAA CA +80 C C . LEU A 13 ? 0.86031437 1.01400828 1.07081759 0.00860623 0.03632879 -0.19360085 13 LEU AAA C +81 O O . LEU A 13 ? 0.86052150 1.01036859 1.05263865 0.00268250 0.04121220 -0.18882565 13 LEU AAA O +82 C CB . LEU A 13 ? 0.87686539 0.98762953 1.08023512 0.02520269 0.01470347 -0.17348205 13 LEU AAA CB +83 C CG . LEU A 13 ? 0.89435750 0.97804666 1.09967077 0.03760260 0.00239462 -0.16701594 13 LEU AAA CG +84 C CD1 . LEU A 13 ? 0.90879756 0.99690413 1.14516544 0.04747376 -0.00432552 -0.18142161 13 LEU AAA CD1 +85 C CD2 . LEU A 13 ? 0.92033398 0.98295701 1.11307931 0.03693990 0.00487875 -0.15983522 13 LEU AAA CD2 +86 N N . ASN A 14 ? 0.88781643 1.06281328 1.10772133 0.00437960 0.04087202 -0.19951946 14 ASN AAA N +87 C CA . ASN A 14 ? 0.90490007 1.09557617 1.10800850 -0.00772520 0.05108766 -0.19574076 14 ASN AAA CA +88 C C . ASN A 14 ? 0.95439804 1.15362716 1.14641190 -0.01441880 0.06103185 -0.20222367 14 ASN AAA C +89 O O . ASN A 14 ? 0.96952355 1.16524780 1.13627732 -0.02109123 0.06367406 -0.19210488 14 ASN AAA O +90 C CB . ASN A 14 ? 0.90823346 1.08455861 1.08651745 -0.01043359 0.04606268 -0.17634209 14 ASN AAA CB +91 C CG . ASN A 14 ? 0.88888669 1.05718744 1.07465279 -0.00405119 0.03551513 -0.17012180 14 ASN AAA CG +92 O OD1 . ASN A 14 ? 0.85622448 1.01077962 1.02364826 -0.00413057 0.02988485 -0.15589724 14 ASN AAA OD1 +93 N ND2 . ASN A 14 ? 0.88126391 1.05856895 1.09450197 0.00198228 0.03204448 -0.18170331 14 ASN AAA ND2 +94 N N . LYS A 15 ? 0.97720969 1.18763804 1.18922424 -0.01175952 0.06535012 -0.22021589 15 LYS AAA N +95 C CA . LYS A 15 ? 0.99620193 1.21821833 1.20092511 -0.01721761 0.07453977 -0.23068477 15 LYS AAA CA +96 C C . LYS A 15 ? 0.99665737 1.20040691 1.18078947 -0.01782065 0.07055846 -0.22111180 15 LYS AAA C +97 O O . LYS A 15 ? 0.99436820 1.20616722 1.16081870 -0.02463666 0.07650578 -0.22274368 15 LYS AAA O +98 C CB . LYS A 15 ? 0.99789232 1.24302506 1.18910027 -0.02832119 0.08704431 -0.23264778 15 LYS AAA CB +99 C CG . LYS A 15 ? 1.01386952 1.28042769 1.22779405 -0.02975309 0.09422191 -0.24400029 15 LYS AAA CG +100 C CD . LYS A 15 ? 1.02512097 1.31361103 1.22402644 -0.04186372 0.10911173 -0.24566610 15 LYS AAA CD +101 C CE . LYS A 15 ? 1.04227197 1.35267437 1.26699913 -0.04430798 0.11792095 -0.25720170 15 LYS AAA CE +102 N NZ . LYS A 15 ? 1.05999720 1.38916171 1.26697767 -0.05744771 0.13395438 -0.25573510 15 LYS AAA NZ +103 N N . THR A 16 ? 0.97591639 1.15529633 1.16273665 -0.01053417 0.06055831 -0.21174741 16 THR AAA N +104 C CA . THR A 16 ? 0.97929811 1.14108348 1.15281534 -0.01085067 0.05772515 -0.20442986 16 THR AAA CA +105 C C . THR A 16 ? 0.91537732 1.05676341 1.10694242 -0.00161130 0.05086934 -0.20645632 16 THR AAA C +106 O O . THR A 16 ? 0.86536688 1.00080025 1.07258379 0.00606247 0.04502458 -0.20705330 16 THR AAA O +107 C CB . THR A 16 ? 1.02964723 1.17945576 1.17821562 -0.01430618 0.05439156 -0.18465893 16 THR AAA CB +108 O OG1 . THR A 16 ? 1.09095442 1.23137188 1.24260747 -0.00912200 0.04772419 -0.17514671 16 THR AAA OG1 +109 C CG2 . THR A 16 ? 1.03216124 1.19781029 1.16053700 -0.02372522 0.06044855 -0.18155323 16 THR AAA CG2 +110 N N . ILE A 17 ? 0.88870019 1.01882482 1.07846498 -0.00241361 0.05120858 -0.20745607 17 ILE AAA N +111 C CA . ILE A 17 ? 0.87360239 0.98099971 1.07862926 0.00489341 0.04587325 -0.20734315 17 ILE AAA CA +112 C C . ILE A 17 ? 0.79502445 0.87738842 0.98236787 0.00561323 0.04142869 -0.18673106 17 ILE AAA C +113 O O . ILE A 17 ? 0.76445377 0.84710705 0.93327081 -0.00097399 0.04431823 -0.17896104 17 ILE AAA O +114 C CB . ILE A 17 ? 0.90509009 1.01548946 1.12393928 0.00327317 0.04976754 -0.22308363 17 ILE AAA CB +115 C CG1 . ILE A 17 ? 0.95639813 1.07624173 1.15720069 -0.00573768 0.05485284 -0.22328579 17 ILE AAA CG1 +116 C CG2 . ILE A 17 ? 0.87887037 1.00926900 1.12082112 0.00607041 0.05260824 -0.24470359 17 ILE AAA CG2 +117 C CD1 . ILE A 17 ? 0.97953027 1.09733129 1.19370854 -0.00695093 0.05658373 -0.23676090 17 ILE AAA CD1 +118 N N . TRP A 18 ? 0.75168824 0.81299126 0.94418734 0.01408744 0.03413339 -0.17832552 18 TRP AAA N +119 C CA . TRP A 18 ? 0.73899376 0.77531970 0.91362822 0.01564149 0.03061061 -0.15915176 18 TRP AAA CA +120 C C . TRP A 18 ? 0.74881661 0.75938666 0.93397701 0.02014531 0.02907616 -0.15717115 18 TRP AAA C +121 O O . TRP A 18 ? 0.78058547 0.78019714 0.98104459 0.02886271 0.02291132 -0.16015443 18 TRP AAA O +122 C CB . TRP A 18 ? 0.72068965 0.75174916 0.88589799 0.02169992 0.02289688 -0.14834477 18 TRP AAA CB +123 C CG . TRP A 18 ? 0.69839209 0.74837643 0.84962285 0.01584806 0.02481111 -0.14537321 18 TRP AAA CG +124 C CD1 . TRP A 18 ? 0.69856328 0.77486032 0.85726476 0.01150111 0.02879986 -0.15656780 18 TRP AAA CD1 +125 C CD2 . TRP A 18 ? 0.69366246 0.73683894 0.82122648 0.01330789 0.02345271 -0.13008672 18 TRP AAA CD2 +126 N NE1 . TRP A 18 ? 0.69211423 0.77662265 0.83364874 0.00623376 0.02964401 -0.14810921 18 TRP AAA NE1 +127 C CE2 . TRP A 18 ? 0.69161159 0.75655496 0.81489921 0.00762194 0.02577080 -0.13259482 18 TRP AAA CE2 +128 C CE3 . TRP A 18 ? 0.70444322 0.72532022 0.81423557 0.01513115 0.02118122 -0.11494151 18 TRP AAA CE3 +129 C CZ2 . TRP A 18 ? 0.71068120 0.77484602 0.81465948 0.00432016 0.02448842 -0.12092116 18 TRP AAA CZ2 +130 C CZ3 . TRP A 18 ? 0.70629007 0.72846037 0.79656661 0.01204356 0.02047873 -0.10466583 18 TRP AAA CZ3 +131 C CH2 . TRP A 18 ? 0.69976074 0.74292326 0.78815269 0.00698730 0.02142032 -0.10783678 18 TRP AAA CH2 +132 N N . GLU A 19 ? 0.76003551 0.76055169 0.93811280 0.01409691 0.03454243 -0.15205601 19 GLU AAA N +133 C CA . GLU A 19 ? 0.79841512 0.77323180 0.98628008 0.01613974 0.03523760 -0.14879614 19 GLU AAA CA +134 C C . GLU A 19 ? 0.79798973 0.74963349 0.96316826 0.01525452 0.03621583 -0.12795375 19 GLU AAA C +135 O O . GLU A 19 ? 0.77599388 0.72996068 0.93123007 0.00736786 0.04266821 -0.12393212 19 GLU AAA O +136 C CB . GLU A 19 ? 0.82761884 0.81194198 1.03182101 0.00928946 0.04187756 -0.16365945 19 GLU AAA CB +137 C CG . GLU A 19 ? 0.87697220 0.83719867 1.10045433 0.01131814 0.04267759 -0.16521172 19 GLU AAA CG +138 C CD . GLU A 19 ? 0.91098726 0.88342655 1.15819192 0.00670965 0.04690164 -0.18553297 19 GLU AAA CD +139 O OE1 . GLU A 19 ? 0.94540894 0.89920145 1.21340752 0.00879152 0.04690353 -0.18946750 19 GLU AAA OE1 +140 O OE2 . GLU A 19 ? 0.88865638 0.88828224 1.13298881 0.00122146 0.04976053 -0.19742118 19 GLU AAA OE2 +141 N N . VAL A 20 ? 0.81106073 0.74108982 0.96791530 0.02388867 0.02941914 -0.11553741 20 VAL AAA N +142 C CA . VAL A 20 ? 0.84409690 0.75363779 0.97493505 0.02424452 0.02997690 -0.09575009 20 VAL AAA CA +143 C C . VAL A 20 ? 0.89681172 0.77184194 1.02839792 0.02905632 0.02948779 -0.08517990 20 VAL AAA C +144 O O . VAL A 20 ? 0.92572331 0.79212999 1.07663417 0.03540428 0.02435261 -0.09182706 20 VAL AAA O +145 C CB . VAL A 20 ? 0.82829142 0.74295253 0.94114155 0.03026649 0.02165496 -0.08857036 20 VAL AAA CB +146 C CG1 . VAL A 20 ? 0.79201269 0.73830128 0.90420884 0.02456627 0.02304187 -0.09737061 20 VAL AAA CG1 +147 C CG2 . VAL A 20 ? 0.84481204 0.75082248 0.96683562 0.04232401 0.01006639 -0.09031919 20 VAL AAA CG2 +148 N N . PRO A 21 ? 0.94206554 0.79575086 1.05272341 0.02620217 0.03516867 -0.06834929 21 PRO AAA N +149 C CA . PRO A 21 ? 0.97000206 0.78751332 1.07445383 0.03108832 0.03490448 -0.05431080 21 PRO AAA CA +150 C C . PRO A 21 ? 1.05517578 0.85841089 1.15069985 0.04487419 0.02082025 -0.04780293 21 PRO AAA C +151 O O . PRO A 21 ? 1.08918083 0.90881711 1.17660725 0.04979724 0.01252703 -0.05027001 21 PRO AAA O +152 C CB . PRO A 21 ? 0.95836425 0.76252347 1.03602624 0.02513605 0.04433135 -0.03770756 21 PRO AAA CB +153 C CG . PRO A 21 ? 0.94208789 0.77573246 1.02365744 0.01484285 0.05157124 -0.04736689 21 PRO AAA CG +154 C CD . PRO A 21 ? 0.92962861 0.79239672 1.02199674 0.01789380 0.04292374 -0.06218557 21 PRO AAA CD +155 N N . GLU A 22 ? 1.13491106 0.90621704 1.23248434 0.05101144 0.01787271 -0.03917484 22 GLU AAA N +156 C CA . GLU A 22 ? 1.16208565 0.91639686 1.25519514 0.06556530 0.00254059 -0.03408379 22 GLU AAA CA +157 C C . GLU A 22 ? 1.12166882 0.86721140 1.17766023 0.07159692 -0.00366233 -0.01819715 22 GLU AAA C +158 O O . GLU A 22 ? 1.12386930 0.86787599 1.17604089 0.08375093 -0.01876996 -0.01838406 22 GLU AAA O +159 C CB . GLU A 22 ? 1.28945792 1.00735903 1.39078522 0.06998867 0.00152035 -0.02612070 22 GLU AAA CB +160 C CG . GLU A 22 ? 1.40527284 1.08767700 1.47562671 0.06749265 0.00935154 -0.00209801 22 GLU AAA CG +161 C CD . GLU A 22 ? 1.46421766 1.15087759 1.53111804 0.05176704 0.02863696 0.00089403 22 GLU AAA CD +162 O OE1 . GLU A 22 ? 1.48342061 1.16912901 1.57754040 0.04381961 0.03745987 -0.00749417 22 GLU AAA OE1 +163 O OE2 . GLU A 22 ? 1.46852541 1.16022682 1.50751531 0.04776922 0.03434429 0.01026566 22 GLU AAA OE2 +164 N N . ARG A 23 ? 1.07592535 0.81657147 1.10640597 0.06346849 0.00762363 -0.00600266 23 ARG AAA N +165 C CA . ARG A 23 ? 1.05591583 0.78597695 1.04887414 0.06869734 0.00339130 0.00916963 23 ARG AAA CA +166 C C . ARG A 23 ? 0.99574786 0.75499701 0.98722661 0.07271646 -0.00672294 -0.00039799 23 ARG AAA C +167 O O . ARG A 23 ? 1.00877559 0.76058990 0.97509468 0.08120567 -0.01634084 0.00808980 23 ARG AAA O +168 C CB . ARG A 23 ? 1.05482221 0.77829945 1.02574301 0.05781335 0.01977066 0.02072783 23 ARG AAA CB +169 C CG . ARG A 23 ? 1.01866543 0.77533185 1.00160813 0.04578512 0.02955930 0.00863395 23 ARG AAA CG +170 C CD . ARG A 23 ? 1.01848340 0.76888895 0.98591042 0.03523929 0.04587654 0.01796402 23 ARG AAA CD +171 N NE . ARG A 23 ? 1.05728197 0.79641128 0.98737544 0.03957544 0.04486208 0.03217274 23 ARG AAA NE +172 C CZ . ARG A 23 ? 1.08247304 0.82260764 0.99548948 0.03192524 0.05739561 0.03848941 23 ARG AAA CZ +173 N NH1 . ARG A 23 ? 1.09133995 0.84510088 1.02298582 0.01954571 0.07093032 0.03140241 23 ARG AAA NH1 +174 N NH2 . ARG A 23 ? 1.09953260 0.82831466 0.97752237 0.03721460 0.05571154 0.05050720 23 ARG AAA NH2 +175 N N . TYR A 24 ? 0.92947048 0.72129166 0.94712436 0.06634617 -0.00426422 -0.01798005 24 TYR AAA N +176 C CA . TYR A 24 ? 0.92270124 0.74244720 0.94273293 0.06844929 -0.01208340 -0.02742236 24 TYR AAA CA +177 C C . TYR A 24 ? 0.94384694 0.77153492 0.98882264 0.07812305 -0.02518179 -0.03990420 24 TYR AAA C +178 O O . TYR A 24 ? 0.96620935 0.80602413 1.04023457 0.07515360 -0.02211244 -0.05362700 24 TYR AAA O +179 C CB . TYR A 24 ? 0.86736298 0.71602052 0.89605504 0.05544129 -0.00088044 -0.03679359 24 TYR AAA CB +180 C CG . TYR A 24 ? 0.84161144 0.68300462 0.84973037 0.04675234 0.01125717 -0.02609354 24 TYR AAA CG +181 C CD1 . TYR A 24 ? 0.83389282 0.66368645 0.81128049 0.04991731 0.00960936 -0.01292524 24 TYR AAA CD1 +182 C CD2 . TYR A 24 ? 0.82728279 0.67373395 0.84788311 0.03579903 0.02419161 -0.03038344 24 TYR AAA CD2 +183 C CE1 . TYR A 24 ? 0.82498860 0.64938951 0.78544080 0.04205437 0.02169976 -0.00449295 24 TYR AAA CE1 +184 C CE2 . TYR A 24 ? 0.82583654 0.66723973 0.83154672 0.02791362 0.03543279 -0.02217747 24 TYR AAA CE2 +185 C CZ . TYR A 24 ? 0.82398939 0.65461713 0.79994726 0.03087620 0.03481955 -0.00921220 24 TYR AAA CZ +186 O OH . TYR A 24 ? 0.81990302 0.64701390 0.78323829 0.02304446 0.04697494 -0.00255086 24 TYR AAA OH +187 N N . GLN A 25 ? 0.96093559 0.78226340 0.99500775 0.09012154 -0.04010829 -0.03615623 25 GLN AAA N +188 C CA . GLN A 25 ? 0.95132387 0.77790058 1.00924635 0.10123260 -0.05443495 -0.04749510 25 GLN AAA CA +189 C C . GLN A 25 ? 0.93218309 0.78865540 0.99823964 0.10231421 -0.06130040 -0.05853747 25 GLN AAA C +190 O O . GLN A 25 ? 0.93491805 0.79839712 0.98043144 0.09855790 -0.05961943 -0.05290344 25 GLN AAA O +191 C CB . GLN A 25 ? 0.98664504 0.77923763 1.02829409 0.11604965 -0.06878629 -0.03488835 25 GLN AAA CB +192 C CG . GLN A 25 ? 1.02592099 0.78685176 1.06700969 0.11643097 -0.06383877 -0.02539640 25 GLN AAA CG +193 C CD . GLN A 25 ? 1.01950717 0.78778523 1.10110688 0.11755357 -0.06480183 -0.04153348 25 GLN AAA CD +194 O OE1 . GLN A 25 ? 1.02682614 0.80382615 1.13051295 0.12790358 -0.07846195 -0.05339956 25 GLN AAA OE1 +195 N NE2 . GLN A 25 ? 1.01558256 0.78139925 1.10933471 0.10708012 -0.05043671 -0.04365871 25 GLN AAA NE2 +196 N N . ASN A 26 ? 0.91984224 0.79382920 1.01829886 0.10716286 -0.06840123 -0.07506798 26 ASN AAA N +197 C CA . ASN A 26 ? 0.91312349 0.81176603 1.02462602 0.11076312 -0.07744262 -0.08615652 26 ASN AAA CA +198 C C . ASN A 26 ? 0.86294281 0.79080296 0.97532189 0.09680055 -0.06510964 -0.09166135 26 ASN AAA C +199 O O . ASN A 26 ? 0.86116827 0.80214846 0.96901250 0.09707675 -0.07014310 -0.09275755 26 ASN AAA O +200 C CB . ASN A 26 ? 0.96104991 0.84410441 1.05028784 0.12305294 -0.09391773 -0.07646985 26 ASN AAA CB +201 C CG . ASN A 26 ? 1.02931309 0.87899256 1.11047614 0.13756995 -0.10717706 -0.06767072 26 ASN AAA CG +202 O OD1 . ASN A 26 ? 1.09185433 0.94094247 1.20087552 0.14509240 -0.11460491 -0.07780873 26 ASN AAA OD1 +203 N ND2 . ASN A 26 ? 1.04906654 0.87018478 1.09176111 0.14179415 -0.11010530 -0.04880140 26 ASN AAA ND2 +204 N N . LEU A 27 ? 0.82740378 0.76508331 0.94673729 0.08502935 -0.04994550 -0.09574436 27 LEU AAA N +205 C CA . LEU A 27 ? 0.79527253 0.75898385 0.91459596 0.07219085 -0.03883593 -0.10051435 27 LEU AAA CA +206 C C . LEU A 27 ? 0.79886150 0.79023749 0.94100690 0.07270224 -0.04294113 -0.11468348 27 LEU AAA C +207 O O . LEU A 27 ? 0.83489591 0.83159250 1.00235069 0.08014616 -0.04967858 -0.12629212 27 LEU AAA O +208 C CB . LEU A 27 ? 0.78370011 0.75433135 0.91122639 0.06182481 -0.02464954 -0.10597549 27 LEU AAA CB +209 C CG . LEU A 27 ? 0.79019129 0.74499685 0.89416134 0.05491979 -0.01578062 -0.09290706 27 LEU AAA CG +210 C CD1 . LEU A 27 ? 0.81958127 0.74084604 0.91242582 0.06237937 -0.01963706 -0.08095127 27 LEU AAA CD1 +211 C CD2 . LEU A 27 ? 0.76817042 0.73741436 0.88248932 0.04385585 -0.00305767 -0.10153250 27 LEU AAA CD2 +212 N N . SER A 28 ? 0.79397404 0.80228168 0.92842662 0.06475181 -0.03879808 -0.11373127 28 SER AAA N +213 C CA . SER A 28 ? 0.77577126 0.81101334 0.93173975 0.06238539 -0.03963502 -0.12617381 28 SER AAA CA +214 C C . SER A 28 ? 0.76347429 0.81455749 0.90830272 0.04949963 -0.02962704 -0.12311511 28 SER AAA C +215 O O . SER A 28 ? 0.72877818 0.76900339 0.84938484 0.04794944 -0.03080160 -0.11085969 28 SER AAA O +216 C CB . SER A 28 ? 0.78190678 0.81362247 0.94389063 0.07397109 -0.05576725 -0.12736565 28 SER AAA CB +217 O OG . SER A 28 ? 0.79149288 0.80939710 0.92544162 0.07583543 -0.06161772 -0.11393236 28 SER AAA OG +218 N N . PRO A 29 ? 0.80542624 0.88198620 0.96689045 0.04020387 -0.01963409 -0.13405757 29 PRO AAA N +219 C CA . PRO A 29 ? 0.82646966 0.91566867 0.97570336 0.02786927 -0.01013063 -0.12990811 29 PRO AAA CA +220 C C . PRO A 29 ? 0.83760202 0.92836523 0.98109651 0.02804394 -0.01694088 -0.12432805 29 PRO AAA C +221 O O . PRO A 29 ? 0.84757060 0.95069253 1.01128054 0.03060311 -0.02196101 -0.13258530 29 PRO AAA O +222 C CB . PRO A 29 ? 0.79879040 0.91392112 0.96840703 0.01993269 0.00077753 -0.14383185 29 PRO AAA CB +223 C CG . PRO A 29 ? 0.81043065 0.93148941 1.00932539 0.02907461 -0.00563608 -0.15722233 29 PRO AAA CG +224 C CD . PRO A 29 ? 0.81569517 0.91000581 1.00783110 0.04126368 -0.01683367 -0.15101218 29 PRO AAA CD +225 N N . VAL A 30 ? 0.88543022 0.96416235 1.00352931 0.02536027 -0.01711006 -0.11155841 30 VAL AAA N +226 C CA . VAL A 30 ? 0.92974025 1.00869024 1.04086924 0.02512991 -0.02335979 -0.10638372 30 VAL AAA CA +227 C C . VAL A 30 ? 0.97799784 1.06772864 1.08090353 0.01237668 -0.01348822 -0.10246747 30 VAL AAA C +228 O O . VAL A 30 ? 0.98833406 1.06776345 1.07004035 0.00982148 -0.01227740 -0.09262057 30 VAL AAA O +229 C CB . VAL A 30 ? 0.93755263 0.99293607 1.02625763 0.03426220 -0.03330824 -0.09578692 30 VAL AAA CB +230 C CG1 . VAL A 30 ? 0.91734362 0.95850134 0.98222196 0.03070225 -0.02620914 -0.08541565 30 VAL AAA CG1 +231 C CG2 . VAL A 30 ? 0.99529052 1.05164373 1.07983184 0.03604038 -0.04198597 -0.09352416 30 VAL AAA CG2 +232 N N . GLY A 31 ? 1.07103133 1.18145847 1.19111276 0.00445179 -0.00615028 -0.11040150 31 GLY AAA N +233 C CA . GLY A 31 ? 1.16085076 1.28084612 1.27292168 -0.00757658 0.00279484 -0.10612354 31 GLY AAA CA +234 C C . GLY A 31 ? 1.26587880 1.38453197 1.36277044 -0.01322401 0.01194135 -0.10320989 31 GLY AAA C +235 O O . GLY A 31 ? 1.27347815 1.39064813 1.37427402 -0.01003914 0.01439131 -0.10869242 31 GLY AAA O +236 N N . SER A 32 ? 1.37066603 1.48951077 1.45170379 -0.02115215 0.01584638 -0.09522797 32 SER AAA N +237 C CA . SER A 32 ? 1.42827308 1.54750979 1.49504423 -0.02668954 0.02299619 -0.09305575 32 SER AAA CA +238 C C . SER A 32 ? 1.46941984 1.57364273 1.51662874 -0.02586245 0.01884647 -0.08236899 32 SER AAA C +239 O O . SER A 32 ? 1.37495530 1.47005451 1.41839445 -0.02216403 0.01169677 -0.07660761 32 SER AAA O +240 C CB . SER A 32 ? 1.41460288 1.55004299 1.48065650 -0.03716025 0.03207982 -0.09475393 32 SER AAA CB +241 O OG . SER A 32 ? 1.38127911 1.51581585 1.44137394 -0.04223916 0.03028456 -0.08628757 32 SER AAA OG +242 N N . GLY A 33 ? 1.55542767 1.65847003 1.59174252 -0.02913355 0.02328409 -0.08136068 33 GLY AAA N +243 C CA . GLY A 33 ? 1.60478699 1.69645214 1.62572229 -0.02908543 0.02066978 -0.07330070 33 GLY AAA CA +244 C C . GLY A 33 ? 1.65729141 1.75600433 1.66783619 -0.03662214 0.02459541 -0.07175542 33 GLY AAA C +245 O O . GLY A 33 ? 1.60792089 1.71944118 1.62015951 -0.04179088 0.03012413 -0.07668918 33 GLY AAA O +246 N N . ALA A 34 ? 1.71452641 1.80490887 1.71389174 -0.03670859 0.02142680 -0.06539351 34 ALA AAA N +247 C CA . ALA A 34 ? 1.69091082 1.78587770 1.67959905 -0.04232161 0.02208398 -0.06305087 34 ALA AAA CA +248 C C . ALA A 34 ? 1.67253900 1.77239275 1.66114080 -0.04327177 0.02612013 -0.07062596 34 ALA AAA C +249 O O . ALA A 34 ? 1.71803451 1.81012583 1.70780754 -0.04025222 0.02521736 -0.07156294 34 ALA AAA O +250 C CB . ALA A 34 ? 1.64336848 1.72853518 1.62433970 -0.04096088 0.01627560 -0.05563014 34 ALA AAA CB +263 N N . GLY A 36 ? 1.01592350 1.12882149 1.03037739 -0.03997884 0.03686482 -0.09333763 36 GLY AAA N +264 C CA . GLY A 36 ? 1.00357759 1.11007416 1.03263199 -0.03404715 0.03744125 -0.09916314 36 GLY AAA CA +265 C C . GLY A 36 ? 0.99127054 1.09929359 1.03108120 -0.03050934 0.03608144 -0.09998034 36 GLY AAA C +266 O O . GLY A 36 ? 1.07282341 1.18810797 1.11083984 -0.03352579 0.03579507 -0.09686153 36 GLY AAA O +267 N N . SER A 37 ? 0.88146669 0.98195249 0.93393505 -0.02397523 0.03478430 -0.10451675 37 SER AAA N +268 C CA . SER A 37 ? 0.81611693 0.91628855 0.88127172 -0.01839901 0.03115070 -0.10661163 37 SER AAA CA +269 C C . SER A 37 ? 0.78174222 0.86093879 0.84424150 -0.01016479 0.02447914 -0.09942776 37 SER AAA C +270 O O . SER A 37 ? 0.83194917 0.89888561 0.89130902 -0.00856416 0.02573533 -0.09777989 37 SER AAA O +271 C CB . SER A 37 ? 0.84819520 0.96004581 0.93182355 -0.01732300 0.03514365 -0.12038321 37 SER AAA CB +272 O OG . SER A 37 ? 0.90583789 1.01782727 1.00505602 -0.01088412 0.03032367 -0.12379219 37 SER AAA OG +273 N N . VAL A 38 ? 0.72208720 0.79708755 0.78543282 -0.00518094 0.01759814 -0.09534035 38 VAL AAA N +274 C CA . VAL A 38 ? 0.70310545 0.75783288 0.75826120 0.00295775 0.01062628 -0.08734470 38 VAL AAA CA +275 C C . VAL A 38 ? 0.69354367 0.74503779 0.76327831 0.01199872 0.00376786 -0.09257014 38 VAL AAA C +276 O O . VAL A 38 ? 0.70110613 0.76640284 0.78455591 0.01228508 0.00123457 -0.09909075 38 VAL AAA O +277 C CB . VAL A 38 ? 0.71946430 0.77004218 0.75973523 0.00254839 0.00612243 -0.07811569 38 VAL AAA CB +278 C CG1 . VAL A 38 ? 0.74052072 0.77072656 0.76872671 0.01133659 -0.00072037 -0.07034842 38 VAL AAA CG1 +279 C CG2 . VAL A 38 ? 0.70858234 0.76243222 0.73685968 -0.00548075 0.01150109 -0.07371297 38 VAL AAA CG2 +280 N N . CYS A 39 ? 0.68578696 0.71839476 0.75327200 0.01930818 0.00073075 -0.08955473 39 CYS AAA N +281 C CA . CYS A 39 ? 0.68324888 0.70792615 0.76188815 0.02989727 -0.00824998 -0.09274739 39 CYS AAA CA +282 C C . CYS A 39 ? 0.67769790 0.67854393 0.73641920 0.03830572 -0.01640321 -0.08059186 39 CYS AAA C +283 O O . CYS A 39 ? 0.67303246 0.65790915 0.71485168 0.03693878 -0.01194829 -0.07145499 39 CYS AAA O +284 C CB . CYS A 39 ? 0.69752234 0.71854699 0.79202598 0.03227734 -0.00543823 -0.10040469 39 CYS AAA CB +285 S SG . CYS A 39 ? 0.72830832 0.77856213 0.85018444 0.02656203 0.00135382 -0.11881931 39 CYS AAA SG +286 N N . ALA A 40 ? 0.66858071 0.66752958 0.72969371 0.04709529 -0.02818762 -0.08129790 40 ALA AAA N +287 C CA . ALA A 40 ? 0.70205414 0.67739511 0.74309492 0.05723120 -0.03762986 -0.07099878 40 ALA AAA CA +288 C C . ALA A 40 ? 0.73408186 0.68956864 0.77732819 0.06445435 -0.03954736 -0.06892230 40 ALA AAA C +289 O O . ALA A 40 ? 0.75617170 0.71955216 0.82330835 0.06508145 -0.03879473 -0.07915151 40 ALA AAA O +290 C CB . ALA A 40 ? 0.68820632 0.66834980 0.73296541 0.06527065 -0.05132360 -0.07436940 40 ALA AAA CB +291 N N . ALA A 41 ? 0.75499892 0.68430895 0.77320933 0.06962534 -0.04138371 -0.05571576 41 ALA AAA N +292 C CA . ALA A 41 ? 0.77745903 0.68305916 0.79473722 0.07669386 -0.04362578 -0.05091870 41 ALA AAA CA +293 C C . ALA A 41 ? 0.80385834 0.68096101 0.78854889 0.08515148 -0.04981442 -0.03540304 41 ALA AAA C +294 O O . ALA A 41 ? 0.79100072 0.66774476 0.75337470 0.08382261 -0.04941536 -0.02898604 41 ALA AAA O +295 C CB . ALA A 41 ? 0.77500468 0.67876863 0.79971790 0.06724315 -0.02935500 -0.05139255 41 ALA AAA CB +296 N N . PHE A 42 ? 0.83808482 0.69065893 0.81991452 0.09402067 -0.05543245 -0.02962631 42 PHE AAA N +297 C CA . PHE A 42 ? 0.90510499 0.72666430 0.85339618 0.10261963 -0.06083237 -0.01344445 42 PHE AAA CA +298 C C . PHE A 42 ? 0.93452734 0.73326701 0.87308419 0.09658628 -0.04696597 -0.00222743 42 PHE AAA C +299 O O . PHE A 42 ? 0.99400085 0.78551960 0.95284593 0.09666158 -0.04517002 -0.00548442 42 PHE AAA O +300 C CB . PHE A 42 ? 0.94833875 0.75706148 0.89967716 0.11889005 -0.08044492 -0.01449734 42 PHE AAA CB +301 C CG . PHE A 42 ? 1.00565267 0.77882695 0.92030126 0.12964299 -0.08801118 0.00298416 42 PHE AAA CG +302 C CD1 . PHE A 42 ? 1.02725267 0.79442048 0.90702498 0.13265547 -0.09118363 0.01174041 42 PHE AAA CD1 +303 C CD2 . PHE A 42 ? 1.06218386 0.80699289 0.97616684 0.13699853 -0.09207761 0.01069084 42 PHE AAA CD2 +304 C CE1 . PHE A 42 ? 1.09880877 0.83290446 0.94067550 0.14271101 -0.09761363 0.02817416 42 PHE AAA CE1 +305 C CE2 . PHE A 42 ? 1.11820948 0.82798666 0.99470049 0.14685830 -0.09879407 0.02860537 42 PHE AAA CE2 +306 C CZ . PHE A 42 ? 1.13625121 0.84099662 0.97517651 0.14964467 -0.10120770 0.03749390 42 PHE AAA CZ +307 N N . ASP A 43 ? 0.93373442 0.72219920 0.84380078 0.09095643 -0.03662924 0.00972140 43 ASP AAA N +308 C CA . ASP A 43 ? 0.96285236 0.72830188 0.86252159 0.08484880 -0.02253358 0.02137578 43 ASP AAA CA +309 C C . ASP A 43 ? 1.02134001 0.75047970 0.89632726 0.09667708 -0.03079648 0.03651480 43 ASP AAA C +310 O O . ASP A 43 ? 1.06925440 0.78781140 0.91331136 0.10509122 -0.03930707 0.04495607 43 ASP AAA O +311 C CB . ASP A 43 ? 0.95656472 0.72654402 0.83802664 0.07406618 -0.00734611 0.02704459 43 ASP AAA CB +312 C CG . ASP A 43 ? 0.97976297 0.72935796 0.85571253 0.06574062 0.00950041 0.03724349 43 ASP AAA CG +313 O OD1 . ASP A 43 ? 1.01458061 0.73855740 0.89057958 0.07002974 0.00843386 0.04481848 43 ASP AAA OD1 +314 O OD2 . ASP A 43 ? 0.97625321 0.73591030 0.85042989 0.05485468 0.02347005 0.03691664 43 ASP AAA OD2 +315 N N . THR A 44 ? 1.07033324 0.77982962 0.95864236 0.09744981 -0.02866153 0.03970783 44 THR AAA N +316 C CA . THR A 44 ? 1.14162683 0.81417000 1.00957108 0.10935882 -0.03798997 0.05434722 44 THR AAA CA +317 C C . THR A 44 ? 1.22985888 0.87354594 1.05926776 0.10511444 -0.02468108 0.07492217 44 THR AAA C +318 O O . THR A 44 ? 1.31887209 0.93250227 1.11583364 0.11573280 -0.03291205 0.09025181 44 THR AAA O +319 C CB . THR A 44 ? 1.11633348 0.77770424 1.01560366 0.11200023 -0.04121885 0.04948939 44 THR AAA CB +320 O OG1 . THR A 44 ? 1.09304988 0.75579566 1.00976300 0.09749436 -0.02202596 0.04789784 44 THR AAA OG1 +321 C CG2 . THR A 44 ? 1.08860993 0.77720773 1.02433157 0.11773013 -0.05460615 0.02900260 44 THR AAA CG2 +322 N N . LYS A 45 ? 1.26802111 0.92112428 1.10072303 0.08985331 -0.00425650 0.07490537 45 LYS AAA N +323 C CA . LYS A 45 ? 1.37282574 1.00076890 1.17570603 0.08335800 0.01223077 0.09262249 45 LYS AAA CA +324 C C . LYS A 45 ? 1.41210318 1.04099786 1.17453969 0.08659635 0.01171130 0.10015568 45 LYS AAA C +325 O O . LYS A 45 ? 1.46567178 1.06600010 1.19084287 0.08859700 0.01769508 0.11791991 45 LYS AAA O +326 C CB . LYS A 45 ? 1.41074896 1.05096090 1.23730159 0.06604101 0.03365151 0.08718569 45 LYS AAA CB +327 C CG . LYS A 45 ? 1.44782162 1.09261847 1.31726789 0.06157261 0.03494825 0.07586575 45 LYS AAA CG +328 C CD . LYS A 45 ? 1.50726283 1.11674142 1.37810636 0.06909374 0.02911758 0.08599538 45 LYS AAA CD +329 C CE . LYS A 45 ? 1.51968789 1.13722944 1.43596113 0.06646661 0.02766690 0.07107672 45 LYS AAA CE +330 N NZ . LYS A 45 ? 1.51669264 1.14465702 1.45653188 0.05024512 0.04688128 0.06442056 45 LYS AAA NZ +331 N N . THR A 46 ? 1.38942480 1.05066323 1.15907979 0.08672522 0.00529265 0.08652430 46 THR AAA N +332 C CA . THR A 46 ? 1.36938655 1.03553200 1.10582185 0.08944757 0.00428025 0.09010064 46 THR AAA CA +333 C C . THR A 46 ? 1.33564115 1.00753319 1.06315923 0.10463002 -0.01948249 0.08490546 46 THR AAA C +334 O O . THR A 46 ? 1.34993732 1.02258873 1.04767823 0.10978773 -0.02409478 0.08764476 46 THR AAA O +335 C CB . THR A 46 ? 1.33055067 1.02792561 1.08147740 0.07681833 0.01666757 0.07897861 46 THR AAA CB +336 O OG1 . THR A 46 ? 1.31202304 1.03907895 1.09787309 0.07636493 0.00694465 0.06162850 46 THR AAA OG1 +337 C CG2 . THR A 46 ? 1.32052135 1.01525652 1.08303499 0.06205200 0.03915990 0.08183691 46 THR AAA CG2 +338 N N . GLY A 47 ? 1.30150342 0.97861642 1.05665839 0.11182115 -0.03452116 0.07591670 47 GLY AAA N +339 C CA . GLY A 47 ? 1.28842330 0.97353727 1.04254675 0.12586901 -0.05742861 0.06852774 47 GLY AAA CA +340 C C . GLY A 47 ? 1.26592529 0.98310971 1.02495098 0.12241653 -0.05933838 0.05603663 47 GLY AAA C +341 O O . GLY A 47 ? 1.29683089 1.01182246 1.02821028 0.13020025 -0.06852466 0.05832545 47 GLY AAA O +342 N N . HIS A 48 ? 1.25899673 1.00469863 1.05243838 0.11070517 -0.05060563 0.04302307 48 HIS AAA N +343 C CA . HIS A 48 ? 1.25216901 1.02727664 1.05354679 0.10549819 -0.05054228 0.03194976 48 HIS AAA CA +344 C C . HIS A 48 ? 1.15650451 0.96033520 1.00071418 0.09948584 -0.05151542 0.01585607 48 HIS AAA C +345 O O . HIS A 48 ? 1.11227965 0.91893923 0.97826147 0.09181906 -0.04165159 0.01316955 48 HIS AAA O +346 C CB . HIS A 48 ? 1.29186881 1.06952560 1.07768333 0.09405142 -0.03232091 0.03702500 48 HIS AAA CB +347 C CG . HIS A 48 ? 1.39402223 1.15798593 1.13897812 0.09997523 -0.03384066 0.04615506 48 HIS AAA CG +348 N ND1 . HIS A 48 ? 1.45727658 1.19850802 1.17209733 0.09716230 -0.01997098 0.06040331 48 HIS AAA ND1 +349 C CD2 . HIS A 48 ? 1.41186333 1.18236458 1.14145386 0.10840061 -0.04715881 0.04206129 48 HIS AAA CD2 +350 C CE1 . HIS A 48 ? 1.50539041 1.24007833 1.18542361 0.10405567 -0.02456755 0.06471568 48 HIS AAA CE1 +351 N NE2 . HIS A 48 ? 1.47530055 1.22753704 1.16404307 0.11128707 -0.04183317 0.05324829 48 HIS AAA NE2 +352 N N . ARG A 49 ? 1.07360911 0.89880371 0.92909622 0.10269154 -0.06295639 0.00484890 49 ARG AAA N +353 C CA . ARG A 49 ? 0.98034376 0.83454651 0.87240154 0.09565528 -0.06199773 -0.00981096 49 ARG AAA CA +354 C C . ARG A 49 ? 0.86587226 0.73374772 0.76232642 0.08082040 -0.04478781 -0.01059848 49 ARG AAA C +355 O O . ARG A 49 ? 0.80962187 0.67766964 0.68680030 0.07762314 -0.04012953 -0.00620786 49 ARG AAA O +356 C CB . ARG A 49 ? 1.00175154 0.87364197 0.90269101 0.10146151 -0.07672200 -0.01988396 49 ARG AAA CB +357 C CG . ARG A 49 ? 1.07583404 0.93579209 0.97296631 0.11746474 -0.09634762 -0.02074015 49 ARG AAA CG +358 C CD . ARG A 49 ? 1.12134242 0.98749429 1.05160820 0.12130068 -0.10255477 -0.03022384 49 ARG AAA CD +359 N NE . ARG A 49 ? 1.13076031 1.02816379 1.09501576 0.11646755 -0.10452473 -0.04620200 49 ARG AAA NE +360 C CZ . ARG A 49 ? 1.14821136 1.06488252 1.14154124 0.10631543 -0.09375149 -0.05513433 49 ARG AAA CZ +361 N NH1 . ARG A 49 ? 1.15645981 1.06561756 1.15179348 0.10024561 -0.08134130 -0.05132664 49 ARG AAA NH1 +362 N NH2 . ARG A 49 ? 1.12562644 1.06926346 1.14601326 0.10199638 -0.09512761 -0.06831905 49 ARG AAA NH2 +363 N N . VAL A 50 ? 0.80303234 0.68228000 0.72504067 0.07251936 -0.03611077 -0.01706671 50 VAL AAA N +364 C CA . VAL A 50 ? 0.75109786 0.64275944 0.67880160 0.05936727 -0.02140015 -0.01861882 50 VAL AAA CA +365 C C . VAL A 50 ? 0.67081112 0.58977783 0.62722927 0.05292565 -0.02090392 -0.03179753 50 VAL AAA C +366 O O . VAL A 50 ? 0.66113394 0.58684778 0.63733256 0.05685531 -0.02722688 -0.03977726 50 VAL AAA O +367 C CB . VAL A 50 ? 0.76824617 0.64424151 0.69479674 0.05431465 -0.00887097 -0.01253403 50 VAL AAA CB +368 C CG1 . VAL A 50 ? 0.80491185 0.65431273 0.70049107 0.05792623 -0.00525995 0.00197138 50 VAL AAA CG1 +369 C CG2 . VAL A 50 ? 0.77402818 0.64547813 0.72203994 0.05725262 -0.01127472 -0.01748570 50 VAL AAA CG2 +370 N N . ALA A 51 ? 0.60619354 0.54047436 0.56403041 0.04318629 -0.01320606 -0.03396636 51 ALA AAA N +371 C CA . ALA A 51 ? 0.56179941 0.51929110 0.54189408 0.03511167 -0.00933552 -0.04416969 51 ALA AAA CA +372 C C . ALA A 51 ? 0.52591485 0.48291209 0.51320529 0.02754038 0.00229051 -0.04543626 51 ALA AAA C +373 O O . ALA A 51 ? 0.53795755 0.48428899 0.51287508 0.02431345 0.00952873 -0.03869462 51 ALA AAA O +374 C CB . ALA A 51 ? 0.55056715 0.52312231 0.52744508 0.02977294 -0.00961457 -0.04527635 51 ALA AAA CB +375 N N . VAL A 52 ? 0.50229245 0.47178361 0.51086414 0.02481118 0.00413166 -0.05534685 52 VAL AAA N +376 C CA . VAL A 52 ? 0.49827871 0.47001022 0.51697326 0.01807222 0.01361907 -0.05969756 52 VAL AAA CA +377 C C . VAL A 52 ? 0.48699728 0.48389304 0.51747048 0.01025944 0.01685757 -0.06951036 52 VAL AAA C +378 O O . VAL A 52 ? 0.50175053 0.51200140 0.54550731 0.01147015 0.01367296 -0.07761923 52 VAL AAA O +379 C CB . VAL A 52 ? 0.50056791 0.46112007 0.53310382 0.02308903 0.01280215 -0.06344036 52 VAL AAA CB +380 C CG1 . VAL A 52 ? 0.49488199 0.45695508 0.53925931 0.01608803 0.02230155 -0.06906550 52 VAL AAA CG1 +381 C CG2 . VAL A 52 ? 0.51327014 0.44662610 0.53175133 0.03210283 0.00781706 -0.05226639 52 VAL AAA CG2 +382 N N . LYS A 53 ? 0.48400196 0.48700976 0.50949335 0.00248261 0.02323392 -0.06889080 53 LYS AAA N +383 C CA . LYS A 53 ? 0.50591284 0.53019893 0.53741479 -0.00479766 0.02595874 -0.07636391 53 LYS AAA CA +384 C C . LYS A 53 ? 0.51280212 0.54184866 0.55619103 -0.00901460 0.03219460 -0.08526177 53 LYS AAA C +385 O O . LYS A 53 ? 0.49680203 0.51578712 0.53943360 -0.01078898 0.03644087 -0.08329751 53 LYS AAA O +386 C CB . LYS A 53 ? 0.55177325 0.57931328 0.56962848 -0.00931599 0.02629419 -0.07021352 53 LYS AAA CB +387 C CG . LYS A 53 ? 0.59433252 0.64092565 0.61284608 -0.01602451 0.02699511 -0.07444000 53 LYS AAA CG +388 C CD . LYS A 53 ? 0.65206414 0.69844455 0.65890700 -0.01957835 0.02655746 -0.06847992 53 LYS AAA CD +389 C CE . LYS A 53 ? 0.70565528 0.76506865 0.70849311 -0.02396145 0.02391581 -0.06775954 53 LYS AAA CE +390 N NZ . LYS A 53 ? 0.74003464 0.81427062 0.74773341 -0.02908288 0.02728684 -0.07531451 53 LYS AAA NZ +391 N N . LYS A 54 ? 0.52736390 0.57242107 0.58293635 -0.01074589 0.03317174 -0.09613739 54 LYS AAA N +392 C CA . LYS A 54 ? 0.54098940 0.59474289 0.60639429 -0.01518594 0.03837816 -0.10682353 54 LYS AAA CA +393 C C . LYS A 54 ? 0.53864896 0.60917860 0.59495497 -0.02232826 0.04005514 -0.10869125 54 LYS AAA C +394 O O . LYS A 54 ? 0.54871833 0.63287199 0.60209394 -0.02429497 0.03948228 -0.11019961 54 LYS AAA O +395 C CB . LYS A 54 ? 0.55999756 0.62229872 0.64319730 -0.01262017 0.03902929 -0.11939367 54 LYS AAA CB +396 C CG . LYS A 54 ? 0.58255917 0.65345949 0.67671168 -0.01636512 0.04390947 -0.13248521 54 LYS AAA CG +397 C CD . LYS A 54 ? 0.60019028 0.68088371 0.71312410 -0.01360736 0.04503199 -0.14690894 54 LYS AAA CD +398 C CE . LYS A 54 ? 0.62635338 0.71587920 0.74926871 -0.01712245 0.04934601 -0.16124292 54 LYS AAA CE +399 N NZ . LYS A 54 ? 0.65151232 0.75841856 0.78896743 -0.01605581 0.05175228 -0.17749754 54 LYS AAA NZ +400 N N . LEU A 55 ? 0.54460990 0.61353523 0.59706753 -0.02614768 0.04196828 -0.10846271 55 LEU AAA N +401 C CA . LEU A 55 ? 0.55236399 0.63561559 0.59576023 -0.03181125 0.04176862 -0.11061901 55 LEU AAA CA +402 C C . LEU A 55 ? 0.54248899 0.64293021 0.59105468 -0.03418921 0.04422770 -0.12328964 55 LEU AAA C +403 O O . LEU A 55 ? 0.53045851 0.63128185 0.59345806 -0.03245894 0.04674363 -0.13359071 55 LEU AAA O +404 C CB . LEU A 55 ? 0.58621144 0.66502076 0.62959468 -0.03432424 0.04240263 -0.11085037 55 LEU AAA CB +405 C CG . LEU A 55 ? 0.59376180 0.66257703 0.62752438 -0.03405103 0.04053456 -0.09930339 55 LEU AAA CG +406 C CD1 . LEU A 55 ? 0.59250653 0.66394246 0.61315125 -0.03340392 0.03633205 -0.09063597 55 LEU AAA CD1 +407 C CD2 . LEU A 55 ? 0.62285674 0.67296886 0.66129768 -0.03069023 0.04363570 -0.09377421 55 LEU AAA CD2 +408 N N . SER A 56 ? 0.53874773 0.65263015 0.57492298 -0.03817400 0.04381756 -0.12230116 56 SER AAA N +409 C CA . SER A 56 ? 0.53519881 0.66635817 0.57194573 -0.04088527 0.04761331 -0.13304962 56 SER AAA CA +410 C C . SER A 56 ? 0.52118295 0.66135812 0.55115789 -0.04427107 0.04743424 -0.14111096 56 SER AAA C +411 O O . SER A 56 ? 0.52121019 0.66369569 0.53505993 -0.04724777 0.04411819 -0.13495559 56 SER AAA O +412 C CB . SER A 56 ? 0.53889799 0.67881840 0.56548440 -0.04393458 0.04873396 -0.12716626 56 SER AAA CB +413 O OG . SER A 56 ? 0.55100900 0.70821333 0.57793963 -0.04705144 0.05464136 -0.13791682 56 SER AAA OG +414 N N . ARG A 57 ? 0.49849653 0.64316142 0.54192466 -0.04311669 0.04991508 -0.15552910 57 ARG AAA N +415 C CA . ARG A 57 ? 0.48734546 0.64371061 0.52633893 -0.04557520 0.04941254 -0.16739441 57 ARG AAA CA +416 C C . ARG A 57 ? 0.46767327 0.61748093 0.50061083 -0.04653372 0.04360881 -0.16214240 57 ARG AAA C +417 O O . ARG A 57 ? 0.45645240 0.61466789 0.47327238 -0.04891896 0.03978027 -0.16243753 57 ARG AAA O +418 C CB . ARG A 57 ? 0.49018931 0.66406620 0.51167780 -0.04923880 0.05232580 -0.17063580 57 ARG AAA CB +419 C CG . ARG A 57 ? 0.49580425 0.67922962 0.52856201 -0.04845355 0.05944479 -0.17991383 57 ARG AAA CG +420 C CD . ARG A 57 ? 0.51014578 0.71159816 0.52598304 -0.05309296 0.06520887 -0.18336532 57 ARG AAA CD +421 N NE . ARG A 57 ? 0.51971054 0.73138940 0.55245459 -0.05182092 0.07261392 -0.19529285 57 ARG AAA NE +422 C CZ . ARG A 57 ? 0.52870965 0.74595022 0.56459856 -0.05340405 0.07807575 -0.19146079 57 ARG AAA CZ +423 N NH1 . ARG A 57 ? 0.52278900 0.73686564 0.54375893 -0.05728840 0.07772551 -0.17574044 57 ARG AAA NH1 +424 N NH2 . ARG A 57 ? 0.53628314 0.76301444 0.59275460 -0.05108576 0.08377790 -0.20475337 57 ARG AAA NH2 +425 N N . PRO A 58 ? 0.47091234 0.60543454 0.51729542 -0.04449115 0.04294664 -0.15784785 58 PRO AAA N +426 C CA . PRO A 58 ? 0.48639697 0.61417091 0.52896321 -0.04539123 0.03861579 -0.15082490 58 PRO AAA CA +427 C C . PRO A 58 ? 0.49949577 0.63741034 0.54125535 -0.04717295 0.03400583 -0.16150491 58 PRO AAA C +428 O O . PRO A 58 ? 0.52734077 0.66558611 0.55941874 -0.04791522 0.02838384 -0.15582310 58 PRO AAA O +429 C CB . PRO A 58 ? 0.47737271 0.58795869 0.53691310 -0.04339357 0.04185917 -0.14727733 58 PRO AAA CB +430 C CG . PRO A 58 ? 0.48071149 0.59021962 0.55611730 -0.04143986 0.04612164 -0.15715058 58 PRO AAA CG +431 C CD . PRO A 58 ? 0.47200024 0.59443277 0.53763682 -0.04116606 0.04665893 -0.15943472 58 PRO AAA CD +432 N N . PHE A 59 ? 0.49264163 0.63909638 0.54525441 -0.04722631 0.03527562 -0.17784804 59 PHE AAA N +433 C CA . PHE A 59 ? 0.49624810 0.65174550 0.55199450 -0.04809088 0.02973302 -0.19035004 59 PHE AAA CA +434 C C . PHE A 59 ? 0.49201643 0.66513616 0.53487730 -0.04837227 0.02793166 -0.20321089 59 PHE AAA C +435 O O . PHE A 59 ? 0.48297533 0.66445184 0.53432804 -0.04807162 0.02441079 -0.21926700 59 PHE AAA O +436 C CB . PHE A 59 ? 0.50330895 0.65169060 0.58815533 -0.04810540 0.03220471 -0.20070307 59 PHE AAA CB +437 C CG . PHE A 59 ? 0.50038213 0.63029093 0.59689265 -0.04822414 0.03658821 -0.18840149 59 PHE AAA CG +438 C CD1 . PHE A 59 ? 0.49705487 0.62224650 0.58713686 -0.04894423 0.03381098 -0.17758985 59 PHE AAA CD1 +439 C CD2 . PHE A 59 ? 0.52132088 0.63803184 0.63399082 -0.04720245 0.04339146 -0.18760145 59 PHE AAA CD2 +440 C CE1 . PHE A 59 ? 0.49352995 0.60249758 0.59165692 -0.04911957 0.03907901 -0.16679481 59 PHE AAA CE1 +441 C CE2 . PHE A 59 ? 0.51310635 0.61162913 0.63160598 -0.04717254 0.04782803 -0.17506962 59 PHE AAA CE2 +442 C CZ . PHE A 59 ? 0.50022697 0.59557104 0.61061811 -0.04836170 0.04631641 -0.16492395 59 PHE AAA CZ +443 N N . GLN A 60 ? 0.49570855 0.67507422 0.51779586 -0.04921291 0.03048837 -0.19684286 60 GLN AAA N +444 C CA . GLN A 60 ? 0.52484155 0.72111762 0.53099203 -0.05002707 0.03074696 -0.20821118 60 GLN AAA CA +445 C C . GLN A 60 ? 0.53236508 0.73452890 0.51015687 -0.05095374 0.02251899 -0.20285501 60 GLN AAA C +446 O O . GLN A 60 ? 0.55090016 0.76635319 0.51088333 -0.05131698 0.02109451 -0.21213245 60 GLN AAA O +447 C CB . GLN A 60 ? 0.53458679 0.73598832 0.53576779 -0.05113950 0.03985313 -0.20633902 60 GLN AAA CB +448 C CG . GLN A 60 ? 0.53553826 0.73468328 0.56462145 -0.04884848 0.04606095 -0.21724068 60 GLN AAA CG +449 C CD . GLN A 60 ? 0.53223741 0.73986292 0.56024408 -0.04933866 0.05441311 -0.21929853 60 GLN AAA CD +450 O OE1 . GLN A 60 ? 0.53778660 0.75389004 0.54404777 -0.05247409 0.05739744 -0.21270111 60 GLN AAA OE1 +451 N NE2 . GLN A 60 ? 0.52289617 0.72779459 0.57628191 -0.04630010 0.05841547 -0.22865301 60 GLN AAA NE2 +452 N N . SER A 61 ? 0.54157019 0.73338228 0.51419502 -0.05087479 0.01677955 -0.18806736 61 SER AAA N +453 C CA . SER A 61 ? 0.56210369 0.75650668 0.51093376 -0.05059744 0.00671516 -0.18246904 61 SER AAA CA +454 C C . SER A 61 ? 0.58486032 0.76948011 0.54673278 -0.04870966 -0.00111205 -0.17726274 61 SER AAA C +455 O O . SER A 61 ? 0.59149206 0.76625252 0.57540321 -0.04863882 0.00342173 -0.17412561 61 SER AAA O +456 C CB . SER A 61 ? 0.55319321 0.74641263 0.47459555 -0.05325292 0.00894699 -0.16660126 61 SER AAA CB +457 O OG . SER A 61 ? 0.53740454 0.71756035 0.46573722 -0.05387498 0.01102243 -0.15088286 61 SER AAA OG +458 N N . ILE A 62 ? 0.62385589 0.81146753 0.57162964 -0.04687542 -0.01295348 -0.17696626 62 ILE AAA N +459 C CA . ILE A 62 ? 0.63144881 0.81221867 0.59223390 -0.04474233 -0.02113741 -0.17358278 62 ILE AAA CA +460 C C . ILE A 62 ? 0.61105222 0.77885729 0.56871957 -0.04570888 -0.01798546 -0.15443270 62 ILE AAA C +461 O O . ILE A 62 ? 0.61504042 0.77485240 0.59274173 -0.04516503 -0.01637536 -0.15177484 62 ILE AAA O +462 C CB . ILE A 62 ? 0.66297925 0.85032451 0.60902619 -0.04137091 -0.03657597 -0.17821954 62 ILE AAA CB +463 C CG1 . ILE A 62 ? 0.67630434 0.85839999 0.64091963 -0.03875819 -0.04512194 -0.17700347 62 ILE AAA CG1 +464 C CG2 . ILE A 62 ? 0.69080806 0.87772012 0.59868717 -0.04163997 -0.04077542 -0.16547027 62 ILE AAA CG2 +465 C CD1 . ILE A 62 ? 0.72015077 0.90873080 0.67478836 -0.03410365 -0.06250267 -0.18320403 62 ILE AAA CD1 +466 N N . ILE A 63 ? 0.60886860 0.77501202 0.54181784 -0.04751859 -0.01619485 -0.14198546 63 ILE AAA N +467 C CA . ILE A 63 ? 0.58902955 0.74375033 0.51745659 -0.04848767 -0.01446509 -0.12465932 63 ILE AAA CA +468 C C . ILE A 63 ? 0.56488758 0.71320081 0.51310331 -0.04941167 -0.00357365 -0.12301391 63 ILE AAA C +469 O O . ILE A 63 ? 0.57954180 0.71795440 0.53711832 -0.04833791 -0.00371455 -0.11510433 63 ILE AAA O +470 C CB . ILE A 63 ? 0.60666239 0.76169193 0.50574958 -0.05127108 -0.01416405 -0.11306014 63 ILE AAA CB +471 C CG1 . ILE A 63 ? 0.63239163 0.78800166 0.50924563 -0.04925596 -0.02743622 -0.10995035 63 ILE AAA CG1 +472 C CG2 . ILE A 63 ? 0.57527637 0.71985286 0.47482058 -0.05330274 -0.00928690 -0.09773462 63 ILE AAA CG2 +473 C CD1 . ILE A 63 ? 0.64605987 0.79824895 0.49200866 -0.05255525 -0.02725777 -0.09549247 63 ILE AAA CD1 +474 N N . HIS A 64 ? 0.56520724 0.71894276 0.51883674 -0.05081150 0.00521680 -0.13074470 64 HIS AAA N +475 C CA . HIS A 64 ? 0.54179883 0.68855172 0.51363170 -0.05055271 0.01393414 -0.12986100 64 HIS AAA CA +476 C C . HIS A 64 ? 0.53031552 0.67044246 0.52487886 -0.04869600 0.01385025 -0.13536543 64 HIS AAA C +477 O O . HIS A 64 ? 0.50966203 0.63859022 0.51395833 -0.04778814 0.01768558 -0.12826818 64 HIS AAA O +478 C CB . HIS A 64 ? 0.54929054 0.70394987 0.52481425 -0.05156935 0.02196205 -0.13918224 64 HIS AAA CB +479 C CG . HIS A 64 ? 0.56045806 0.71821034 0.52289039 -0.05394047 0.02703294 -0.13159302 64 HIS AAA CG +480 N ND1 . HIS A 64 ? 0.54117626 0.70102906 0.51476252 -0.05384459 0.03510448 -0.13560356 64 HIS AAA ND1 +481 C CD2 . HIS A 64 ? 0.57137811 0.73055738 0.51287699 -0.05671084 0.02544823 -0.12096868 64 HIS AAA CD2 +482 C CE1 . HIS A 64 ? 0.54524469 0.70938474 0.50683045 -0.05680048 0.03879995 -0.12860639 64 HIS AAA CE1 +483 N NE2 . HIS A 64 ? 0.57865775 0.74170119 0.52020103 -0.05905407 0.03361535 -0.11898464 64 HIS AAA NE2 +484 N N . ALA A 65 ? 0.53150481 0.67874974 0.53435463 -0.04832821 0.00981506 -0.14851709 65 ALA AAA N +485 C CA . ALA A 65 ? 0.53025633 0.67252147 0.55784464 -0.04788778 0.01127524 -0.15546481 65 ALA AAA CA +486 C C . ALA A 65 ? 0.52286607 0.65652394 0.55309027 -0.04712191 0.00853778 -0.14535385 65 ALA AAA C +487 O O . ALA A 65 ? 0.49093872 0.61454558 0.53615695 -0.04734467 0.01483867 -0.14240476 65 ALA AAA O +488 C CB . ALA A 65 ? 0.55753011 0.71099621 0.59406179 -0.04775896 0.00578293 -0.17248008 65 ALA AAA CB +489 N N . LYS A 66 ? 0.53629386 0.67341918 0.55094659 -0.04603890 -0.00078860 -0.14005721 66 LYS AAA N +490 C CA . LYS A 66 ? 0.53399146 0.66475147 0.55229175 -0.04464843 -0.00472767 -0.13255516 66 LYS AAA CA +491 C C . LYS A 66 ? 0.53500170 0.65444481 0.54646063 -0.04457740 0.00085162 -0.11806430 66 LYS AAA C +492 O O . LYS A 66 ? 0.48359147 0.59507608 0.50538039 -0.04383716 0.00405727 -0.11416787 66 LYS AAA O +493 C CB . LYS A 66 ? 0.56088346 0.69754899 0.56559503 -0.04257873 -0.01806413 -0.13178821 66 LYS AAA CB +494 C CG . LYS A 66 ? 0.58172899 0.71438462 0.59629464 -0.04027366 -0.02386121 -0.12867498 66 LYS AAA CG +495 C CD . LYS A 66 ? 0.60476530 0.74177516 0.60739386 -0.03703348 -0.03905578 -0.12816516 66 LYS AAA CD +496 C CE . LYS A 66 ? 0.61458600 0.74845147 0.63127267 -0.03408144 -0.04492055 -0.12697014 66 LYS AAA CE +497 N NZ . LYS A 66 ? 0.62073570 0.75951695 0.63104367 -0.02970576 -0.06184559 -0.12988345 66 LYS AAA NZ +498 N N . ARG A 67 ? 0.53745461 0.65697718 0.53242004 -0.04544344 0.00252042 -0.11126815 67 ARG AAA N +499 C CA . ARG A 67 ? 0.55421042 0.66441584 0.54361480 -0.04506465 0.00608778 -0.09898785 67 ARG AAA CA +500 C C . ARG A 67 ? 0.51062596 0.61248171 0.51429528 -0.04427270 0.01507940 -0.09981277 67 ARG AAA C +501 O O . ARG A 67 ? 0.48761773 0.57983243 0.49136999 -0.04266865 0.01697391 -0.09165989 67 ARG AAA O +502 C CB . ARG A 67 ? 0.62838912 0.74212658 0.60062909 -0.04692152 0.00630760 -0.09308085 67 ARG AAA CB +503 C CG . ARG A 67 ? 0.73414075 0.84976852 0.71072209 -0.04777679 0.01479744 -0.09656382 67 ARG AAA CG +504 C CD . ARG A 67 ? 0.83185291 0.93715131 0.81437862 -0.04590765 0.01896532 -0.08924972 67 ARG AAA CD +505 N NE . ARG A 67 ? 0.89481002 0.99686456 0.89131159 -0.04429743 0.02537821 -0.09562046 67 ARG AAA NE +506 C CZ . ARG A 67 ? 0.93608868 1.04507375 0.93707317 -0.04492092 0.02952328 -0.10375202 67 ARG AAA CZ +507 N NH1 . ARG A 67 ? 0.96682560 1.07074547 0.98260367 -0.04297819 0.03392032 -0.10997212 67 ARG AAA NH1 +508 N NH2 . ARG A 67 ? 0.94588476 1.06644106 0.93682206 -0.04759707 0.02972015 -0.10598150 67 ARG AAA NH2 +509 N N . THR A 68 ? 0.48758173 0.59229207 0.50259703 -0.04505531 0.02000777 -0.10984068 68 THR AAA N +510 C CA . THR A 68 ? 0.44569713 0.54035306 0.47413161 -0.04423004 0.02802764 -0.11044710 68 THR AAA CA +511 C C . THR A 68 ? 0.42971584 0.51660240 0.46931687 -0.04425566 0.03042241 -0.10941931 68 THR AAA C +512 O O . THR A 68 ? 0.42984065 0.50453234 0.46991473 -0.04288512 0.03556354 -0.10191359 68 THR AAA O +513 C CB . THR A 68 ? 0.44991675 0.54910529 0.49076292 -0.04519919 0.03180869 -0.12283827 68 THR AAA CB +514 O OG1 . THR A 68 ? 0.46882230 0.57764989 0.49956539 -0.04544093 0.03069365 -0.12554020 68 THR AAA OG1 +515 C CG2 . THR A 68 ? 0.43232059 0.51829559 0.48664325 -0.04408281 0.03944889 -0.12220033 68 THR AAA CG2 +516 N N . TYR A 69 ? 0.42156580 0.51616484 0.47050598 -0.04573645 0.02688980 -0.11796647 69 TYR AAA N +517 C CA . TYR A 69 ? 0.42344046 0.51368892 0.48678255 -0.04657728 0.03011813 -0.11928808 69 TYR AAA CA +518 C C . TYR A 69 ? 0.42877108 0.51357049 0.48175681 -0.04452074 0.02825182 -0.10836746 69 TYR AAA C +519 O O . TYR A 69 ? 0.42016625 0.49502650 0.47705120 -0.04436555 0.03548396 -0.10352179 69 TYR AAA O +520 C CB . TYR A 69 ? 0.43200272 0.53434432 0.50924873 -0.04794830 0.02441877 -0.13230978 69 TYR AAA CB +521 C CG . TYR A 69 ? 0.43428329 0.53516316 0.53032374 -0.04930688 0.02794570 -0.13561423 69 TYR AAA CG +522 C CD1 . TYR A 69 ? 0.43036598 0.52315712 0.54479134 -0.05250421 0.03975333 -0.13826726 69 TYR AAA CD1 +523 C CD2 . TYR A 69 ? 0.42979041 0.53681391 0.52605045 -0.04752581 0.02005327 -0.13590980 69 TYR AAA CD2 +524 C CE1 . TYR A 69 ? 0.43195540 0.52439439 0.56480628 -0.05482283 0.04524994 -0.14167120 69 TYR AAA CE1 +525 C CE2 . TYR A 69 ? 0.42809838 0.53582472 0.54436588 -0.04883159 0.02417805 -0.14056815 69 TYR AAA CE2 +526 C CZ . TYR A 69 ? 0.43656430 0.53770065 0.57124764 -0.05294467 0.03768519 -0.14361532 69 TYR AAA CZ +527 O OH . TYR A 69 ? 0.43482393 0.53776813 0.59028006 -0.05519448 0.04373891 -0.14855909 69 TYR AAA OH +528 N N . ARG A 70 ? 0.45261714 0.54317772 0.49134463 -0.04296494 0.01877537 -0.10442775 70 ARG AAA N +529 C CA . ARG A 70 ? 0.44997087 0.53590679 0.47996661 -0.04071861 0.01520204 -0.09528053 70 ARG AAA CA +530 C C . ARG A 70 ? 0.44250387 0.51666594 0.46486187 -0.03924691 0.02164359 -0.08586241 70 ARG AAA C +531 O O . ARG A 70 ? 0.44148701 0.50882089 0.46502060 -0.03777391 0.02480341 -0.08204118 70 ARG AAA O +532 C CB . ARG A 70 ? 0.45949674 0.55117053 0.47457868 -0.03985935 0.00425659 -0.09146597 70 ARG AAA CB +533 C CG . ARG A 70 ? 0.46650803 0.55212837 0.47321260 -0.03756759 -0.00013324 -0.08183272 70 ARG AAA CG +534 C CD . ARG A 70 ? 0.49778309 0.58760548 0.49507061 -0.03676124 -0.01211440 -0.07927771 70 ARG AAA CD +535 N NE . ARG A 70 ? 0.53889275 0.63362944 0.52214760 -0.03896636 -0.01461767 -0.07797957 70 ARG AAA NE +536 C CZ . ARG A 70 ? 0.57618177 0.67827380 0.55336124 -0.03916210 -0.02230708 -0.08219561 70 ARG AAA CZ +537 N NH1 . ARG A 70 ? 0.58881348 0.69524533 0.57642245 -0.03692489 -0.02918085 -0.08979391 70 ARG AAA NH1 +538 N NH2 . ARG A 70 ? 0.62056243 0.72626400 0.58106399 -0.04147010 -0.02302884 -0.07947438 70 ARG AAA NH2 +539 N N . GLU A 71 ? 0.45389634 0.52644521 0.46876615 -0.03921248 0.02326605 -0.08322648 71 GLU AAA N +540 C CA . GLU A 71 ? 0.48672894 0.54896367 0.49430659 -0.03674577 0.02679220 -0.07521468 71 GLU AAA CA +541 C C . GLU A 71 ? 0.51111841 0.56194502 0.52532101 -0.03591869 0.03563757 -0.07445965 71 GLU AAA C +542 O O . GLU A 71 ? 0.50720561 0.54855752 0.51396489 -0.03313801 0.03751350 -0.06755290 71 GLU AAA O +543 C CB . GLU A 71 ? 0.52512622 0.59007943 0.52875203 -0.03685445 0.02687935 -0.07553975 71 GLU AAA CB +544 C CG . GLU A 71 ? 0.56889212 0.62608784 0.56509966 -0.03358868 0.02684613 -0.06801359 71 GLU AAA CG +545 C CD . GLU A 71 ? 0.63257748 0.69546872 0.62820125 -0.03386423 0.02649650 -0.06981194 71 GLU AAA CD +546 O OE1 . GLU A 71 ? 0.68481153 0.75800490 0.68340951 -0.03688117 0.02708710 -0.07676233 71 GLU AAA OE1 +547 O OE2 . GLU A 71 ? 0.65280145 0.71080554 0.64561552 -0.03084488 0.02552601 -0.06539532 71 GLU AAA OE2 +548 N N . LEU A 72 ? 0.51982856 0.57099909 0.54743564 -0.03848337 0.04122714 -0.08163847 72 LEU AAA N +549 C CA . LEU A 72 ? 0.55120867 0.58941287 0.58496594 -0.03874863 0.05104991 -0.07980551 72 LEU AAA CA +550 C C . LEU A 72 ? 0.54977453 0.58560312 0.58724678 -0.03984618 0.05560125 -0.07885010 72 LEU AAA C +551 O O . LEU A 72 ? 0.54673982 0.57011437 0.57740581 -0.03845825 0.06243271 -0.07191790 72 LEU AAA O +552 C CB . LEU A 72 ? 0.57555783 0.61493129 0.62573636 -0.04185849 0.05546717 -0.08873019 72 LEU AAA CB +553 C CG . LEU A 72 ? 0.60487139 0.62855268 0.66322017 -0.04316867 0.06644368 -0.08629034 72 LEU AAA CG +554 C CD1 . LEU A 72 ? 0.61288023 0.62036979 0.65556002 -0.03848926 0.06819214 -0.07482916 72 LEU AAA CD1 +555 C CD2 . LEU A 72 ? 0.61532182 0.64052796 0.69282550 -0.04632439 0.06946186 -0.09647240 72 LEU AAA CD2 +556 N N . ARG A 73 ? 0.54812014 0.59621763 0.59608078 -0.04195547 0.05163077 -0.08637663 73 ARG AAA N +557 C CA . ARG A 73 ? 0.55605507 0.60520017 0.61114001 -0.04272961 0.05517513 -0.08778636 73 ARG AAA CA +558 C C . ARG A 73 ? 0.55541414 0.59874195 0.59364164 -0.03862941 0.05328545 -0.07888019 73 ARG AAA C +559 O O . ARG A 73 ? 0.58647180 0.62409055 0.62443566 -0.03846968 0.06093492 -0.07686551 73 ARG AAA O +560 C CB . ARG A 73 ? 0.54456699 0.60915118 0.61305070 -0.04383980 0.04690840 -0.09780741 73 ARG AAA CB +561 C CG . ARG A 73 ? 0.54928404 0.62048340 0.64027143 -0.04806071 0.05029809 -0.10970451 73 ARG AAA CG +562 C CD . ARG A 73 ? 0.56206775 0.62810719 0.66983384 -0.05176400 0.06375720 -0.11219285 73 ARG AAA CD +563 N NE . ARG A 73 ? 0.57303607 0.64371109 0.68398988 -0.05041088 0.06320162 -0.11288118 73 ARG AAA NE +564 C CZ . ARG A 73 ? 0.58021367 0.66493374 0.70633280 -0.04980697 0.05482872 -0.12282356 73 ARG AAA CZ +565 N NH1 . ARG A 73 ? 0.58248121 0.67789608 0.72289664 -0.05107315 0.04761913 -0.13362026 73 ARG AAA NH1 +566 N NH2 . ARG A 73 ? 0.61587173 0.70400834 0.74358618 -0.04734302 0.05304458 -0.12297432 73 ARG AAA NH2 +567 N N . LEU A 74 ? 0.55345851 0.59873450 0.57823926 -0.03564262 0.04355472 -0.07435184 74 LEU AAA N +568 C CA . LEU A 74 ? 0.57263362 0.61418289 0.58391732 -0.03169254 0.03909986 -0.06773292 74 LEU AAA CA +569 C C . LEU A 74 ? 0.59583974 0.62335300 0.59435123 -0.02891318 0.04578406 -0.06031161 74 LEU AAA C +570 O O . LEU A 74 ? 0.60379869 0.62567866 0.59627038 -0.02683694 0.04982136 -0.05785030 74 LEU AAA O +571 C CB . LEU A 74 ? 0.56830698 0.61571586 0.57191765 -0.03071024 0.02782460 -0.06542662 74 LEU AAA CB +572 C CG . LEU A 74 ? 0.58144689 0.63097388 0.58035266 -0.02829269 0.01916147 -0.06290414 74 LEU AAA CG +573 C CD1 . LEU A 74 ? 0.58486986 0.63695955 0.57498670 -0.02843384 0.01067776 -0.05844811 74 LEU AAA CD1 +574 C CD2 . LEU A 74 ? 0.60272390 0.64367896 0.59488642 -0.02466008 0.02257624 -0.05928022 74 LEU AAA CD2 +575 N N . LEU A 75 ? 0.58438903 0.60637003 0.57861012 -0.02837813 0.04659448 -0.05747464 75 LEU AAA N +576 C CA . LEU A 75 ? 0.61430365 0.62173527 0.59581637 -0.02465500 0.05073401 -0.05029463 75 LEU AAA CA +577 C C . LEU A 75 ? 0.63615298 0.63278043 0.61808842 -0.02615487 0.06316118 -0.04854391 75 LEU AAA C +578 O O . LEU A 75 ? 0.66335666 0.64736986 0.62967455 -0.02245579 0.06669625 -0.04162576 75 LEU AAA O +579 C CB . LEU A 75 ? 0.61849809 0.62357050 0.60090673 -0.02382543 0.04866336 -0.04983084 75 LEU AAA CB +580 C CG . LEU A 75 ? 0.62732339 0.63461697 0.60115534 -0.01984862 0.03935870 -0.04695571 75 LEU AAA CG +581 C CD1 . LEU A 75 ? 0.63069522 0.64924788 0.60373652 -0.02081013 0.03168155 -0.04809285 75 LEU AAA CD1 +582 C CD2 . LEU A 75 ? 0.63245910 0.64366978 0.61375278 -0.02051338 0.03785297 -0.05043010 75 LEU AAA CD2 +583 N N . LYS A 76 ? 0.65112197 0.65242296 0.65054071 -0.03168216 0.06994416 -0.05493132 76 LYS AAA N +584 C CA . LYS A 76 ? 0.65411842 0.64535546 0.65718317 -0.03482689 0.08384823 -0.05346244 76 LYS AAA CA +585 C C . LYS A 76 ? 0.66762125 0.66101968 0.66634029 -0.03443776 0.08824563 -0.05356041 76 LYS AAA C +586 O O . LYS A 76 ? 0.67925513 0.66112489 0.66931081 -0.03497540 0.09980835 -0.04856288 76 LYS AAA O +587 C CB . LYS A 76 ? 0.64382118 0.64065582 0.67125160 -0.04132054 0.08953244 -0.06207662 76 LYS AAA CB +588 C CG . LYS A 76 ? 0.65181422 0.64122897 0.68381149 -0.04191539 0.08989631 -0.06173928 76 LYS AAA CG +589 C CD . LYS A 76 ? 0.65327853 0.64555025 0.71040839 -0.04845012 0.09699228 -0.07070113 76 LYS AAA CD +590 C CE . LYS A 76 ? 0.67916834 0.65668803 0.74076897 -0.05283161 0.11292587 -0.06626832 76 LYS AAA CE +591 N NZ . LYS A 76 ? 0.69168603 0.67364907 0.78264552 -0.06008717 0.11983815 -0.07673673 76 LYS AAA NZ +592 N N . HIS A 77 ? 0.67158151 0.67916000 0.67548627 -0.03327465 0.07896408 -0.05915130 77 HIS AAA N +593 C CA . HIS A 77 ? 0.62589282 0.63805401 0.63006282 -0.03237174 0.08151551 -0.06190617 77 HIS AAA CA +594 C C . HIS A 77 ? 0.63595885 0.64018172 0.61650485 -0.02608184 0.07799930 -0.05494295 77 HIS AAA C +595 O O . HIS A 77 ? 0.67934632 0.68009895 0.65265381 -0.02501509 0.08584262 -0.05460110 77 HIS AAA O +596 C CB . HIS A 77 ? 0.58399600 0.61286700 0.60426986 -0.03268745 0.07107915 -0.07076590 77 HIS AAA CB +597 C CG . HIS A 77 ? 0.56520045 0.60007560 0.59275699 -0.03210937 0.07470170 -0.07632191 77 HIS AAA CG +598 N ND1 . HIS A 77 ? 0.56445187 0.60208195 0.60811782 -0.03674549 0.08815876 -0.08240309 77 HIS AAA ND1 +599 C CD2 . HIS A 77 ? 0.54769099 0.58668017 0.57105964 -0.02766926 0.06737916 -0.07777549 77 HIS AAA CD2 +600 C CE1 . HIS A 77 ? 0.57913882 0.62372422 0.62820399 -0.03485539 0.08909701 -0.08802755 77 HIS AAA CE1 +601 N NE2 . HIS A 77 ? 0.57090002 0.61589468 0.60751843 -0.02899689 0.07605036 -0.08536714 77 HIS AAA NE2 +602 N N . MET A 78 ? 0.65562630 0.65827703 0.62556690 -0.02208177 0.06638028 -0.05072995 78 MET AAA N +603 C CA . MET A 78 ? 0.68693322 0.68462491 0.63839358 -0.01580212 0.05978158 -0.04638299 78 MET AAA CA +604 C C . MET A 78 ? 0.69795048 0.67941862 0.62893748 -0.01267456 0.06824884 -0.03909773 78 MET AAA C +605 O O . MET A 78 ? 0.70709401 0.67838609 0.63216305 -0.01221395 0.06988800 -0.03351279 78 MET AAA O +606 C CB . MET A 78 ? 0.69964540 0.69945312 0.64803874 -0.01331352 0.04686481 -0.04402537 78 MET AAA CB +607 C CG . MET A 78 ? 0.71683109 0.73024011 0.67946446 -0.01603914 0.03782677 -0.04886496 78 MET AAA CG +608 S SD . MET A 78 ? 0.72802383 0.74851304 0.69422805 -0.01384279 0.03062437 -0.05301143 78 MET AAA SD +609 C CE . MET A 78 ? 0.70567173 0.73404354 0.69020945 -0.01798817 0.03876700 -0.06103799 78 MET AAA CE +610 N N . LYS A 79 ? 0.67839462 0.65726334 0.59807330 -0.01011601 0.07322302 -0.03951145 79 LYS AAA N +611 C CA . LYS A 79 ? 0.69811118 0.66116047 0.59228802 -0.00597443 0.08002109 -0.03219467 79 LYS AAA CA +612 C C . LYS A 79 ? 0.66414273 0.62899750 0.54366136 0.00042919 0.07406537 -0.03473038 79 LYS AAA C +613 O O . LYS A 79 ? 0.64999217 0.61882615 0.52900904 -0.00026225 0.08206701 -0.03950339 79 LYS AAA O +614 C CB . LYS A 79 ? 0.72234488 0.67855585 0.61668509 -0.01143129 0.09884379 -0.03042112 79 LYS AAA CB +615 C CG . LYS A 79 ? 0.73002613 0.68370199 0.64160389 -0.01814895 0.10546502 -0.02925478 79 LYS AAA CG +616 C CD . LYS A 79 ? 0.76545876 0.71452284 0.68314028 -0.02507368 0.12491585 -0.02916972 79 LYS AAA CD +617 C CE . LYS A 79 ? 0.76306546 0.70338601 0.69306099 -0.03080721 0.13203534 -0.02587940 79 LYS AAA CE +618 N NZ . LYS A 79 ? 0.73243970 0.68732977 0.68918049 -0.03364568 0.12246209 -0.03445560 79 LYS AAA NZ +619 N N . HIS A 80 ? 0.62932134 0.59231663 0.49959952 0.00654037 0.05991470 -0.03291245 80 HIS AAA N +620 C CA . HIS A 80 ? 0.62274599 0.58772689 0.48181406 0.01310124 0.05119853 -0.03657123 80 HIS AAA CA +621 C C . HIS A 80 ? 0.63624895 0.59234327 0.47951919 0.02006410 0.03976959 -0.03166628 80 HIS AAA C +622 O O . HIS A 80 ? 0.65732479 0.61176020 0.50735474 0.01901342 0.03527639 -0.02804225 80 HIS AAA O +623 C CB . HIS A 80 ? 0.59494120 0.57537609 0.47614047 0.01112245 0.04249518 -0.04485429 80 HIS AAA CB +624 C CG . HIS A 80 ? 0.58949798 0.57296264 0.46524590 0.01702920 0.03346211 -0.05051006 80 HIS AAA CG +625 N ND1 . HIS A 80 ? 0.59871715 0.58014202 0.46866679 0.02226752 0.01977097 -0.04997049 80 HIS AAA ND1 +626 C CD2 . HIS A 80 ? 0.60660493 0.59604335 0.48541939 0.01842197 0.03563279 -0.05837329 80 HIS AAA CD2 +627 C CE1 . HIS A 80 ? 0.62000299 0.60503036 0.48877478 0.02663046 0.01375884 -0.05709969 80 HIS AAA CE1 +628 N NE2 . HIS A 80 ? 0.61562967 0.60550058 0.48932341 0.02464355 0.02315875 -0.06237226 80 HIS AAA NE2 +629 N N . GLU A 81 ? 0.68195403 0.63353121 0.50568205 0.02757116 0.03452525 -0.03309393 81 GLU AAA N +630 C CA . GLU A 81 ? 0.71084917 0.65301901 0.51745689 0.03558487 0.02350685 -0.02938654 81 GLU AAA CA +631 C C . GLU A 81 ? 0.67030060 0.62178862 0.49568167 0.03614359 0.00815030 -0.03312549 81 GLU AAA C +632 O O . GLU A 81 ? 0.67861855 0.62486607 0.49946219 0.04082474 -0.00060086 -0.03044478 81 GLU AAA O +633 C CB . GLU A 81 ? 0.78370005 0.72054213 0.56491113 0.04375331 0.02102933 -0.03220954 81 GLU AAA CB +634 C CG . GLU A 81 ? 0.85737705 0.78241128 0.61345100 0.04385571 0.03716778 -0.02682339 81 GLU AAA CG +635 C CD . GLU A 81 ? 0.91028923 0.83624923 0.64667273 0.04912607 0.03923808 -0.03322592 81 GLU AAA CD +636 O OE1 . GLU A 81 ? 0.93360049 0.86157149 0.66765451 0.04464033 0.05514269 -0.03490934 81 GLU AAA OE1 +637 O OE2 . GLU A 81 ? 0.99009281 0.91591501 0.71540713 0.05764296 0.02501761 -0.03787249 81 GLU AAA OE2 +638 N N . ASN A 82 ? 0.64200991 0.60685289 0.48869145 0.03150213 0.00490150 -0.03933486 82 ASN AAA N +639 C CA . ASN A 82 ? 0.61196643 0.58513522 0.47564432 0.03098676 -0.00807019 -0.04244642 82 ASN AAA CA +640 C C . ASN A 82 ? 0.58386338 0.56463808 0.46793550 0.02268753 -0.00523647 -0.04052565 82 ASN AAA C +641 O O . ASN A 82 ? 0.55818677 0.54744887 0.45814332 0.01960067 -0.01260861 -0.04273579 82 ASN AAA O +642 C CB . ASN A 82 ? 0.60431647 0.58421469 0.47447327 0.03280080 -0.01583184 -0.05013089 82 ASN AAA CB +643 C CG . ASN A 82 ? 0.62413800 0.59766865 0.47369584 0.04189274 -0.02050367 -0.05393454 82 ASN AAA CG +644 O OD1 . ASN A 82 ? 0.61972851 0.59254098 0.45930013 0.04384895 -0.01462808 -0.05777882 82 ASN AAA OD1 +645 N ND2 . ASN A 82 ? 0.63517964 0.60476595 0.47831118 0.04785501 -0.03111537 -0.05387305 82 ASN AAA ND2 +646 N N . VAL A 83 ? 0.60853165 0.58556199 0.49126559 0.01902260 0.00569774 -0.03644670 83 VAL AAA N +647 C CA . VAL A 83 ? 0.61153102 0.59557152 0.51143581 0.01184355 0.00867356 -0.03581862 83 VAL AAA CA +648 C C . VAL A 83 ? 0.62283897 0.59839165 0.51803434 0.01195738 0.01438694 -0.03096618 83 VAL AAA C +649 O O . VAL A 83 ? 0.62481725 0.58861423 0.50515485 0.01457466 0.02167068 -0.02703494 83 VAL AAA O +650 C CB . VAL A 83 ? 0.61039329 0.60137957 0.52099597 0.00619729 0.01571804 -0.03903065 83 VAL AAA CB +651 C CG1 . VAL A 83 ? 0.59924251 0.59729642 0.52528208 -0.00049290 0.01816905 -0.03929296 83 VAL AAA CG1 +652 C CG2 . VAL A 83 ? 0.60126275 0.59929866 0.51825076 0.00697517 0.00857234 -0.04400507 83 VAL AAA CG2 +653 N N . ILE A 84 ? 0.63592714 0.61697185 0.54371428 0.00909854 0.01123068 -0.03129788 84 ILE AAA N +654 C CA . ILE A 84 ? 0.64699173 0.62151301 0.55556750 0.00899105 0.01554829 -0.02848644 84 ILE AAA CA +655 C C . ILE A 84 ? 0.62937939 0.59993160 0.53995895 0.00413143 0.02814260 -0.02739742 84 ILE AAA C +656 O O . ILE A 84 ? 0.60040033 0.58058661 0.52238393 -0.00159391 0.03164757 -0.03130237 84 ILE AAA O +657 C CB . ILE A 84 ? 0.65132385 0.63651270 0.57604891 0.00590769 0.01064170 -0.03167969 84 ILE AAA CB +658 C CG1 . ILE A 84 ? 0.66240895 0.64605981 0.58576804 0.01204140 0.00099813 -0.03191149 84 ILE AAA CG1 +659 C CG2 . ILE A 84 ? 0.66280311 0.64830637 0.59714353 0.00150231 0.01809535 -0.03258404 84 ILE AAA CG2 +660 C CD1 . ILE A 84 ? 0.69746202 0.66598386 0.60932308 0.01920877 0.00066260 -0.02796575 84 ILE AAA CD1 +661 N N . GLY A 85 ? 0.64401913 0.59964395 0.54431772 0.00662811 0.03427568 -0.02210376 85 GLY AAA N +662 C CA . GLY A 85 ? 0.64334142 0.59279978 0.54697716 0.00156206 0.04737672 -0.02052889 85 GLY AAA CA +663 C C . GLY A 85 ? 0.65179276 0.59210122 0.56104892 0.00129862 0.04991575 -0.01807891 85 GLY AAA C +664 O O . GLY A 85 ? 0.67560869 0.60879743 0.57880014 0.00738105 0.04251134 -0.01528728 85 GLY AAA O +665 N N . LEU A 86 ? 0.63300055 0.57386905 0.55624604 -0.00546780 0.05976174 -0.02033151 86 LEU AAA N +666 C CA . LEU A 86 ? 0.64466053 0.57674849 0.57688630 -0.00642619 0.06289535 -0.01949225 86 LEU AAA CA +667 C C . LEU A 86 ? 0.67481983 0.58261299 0.58898246 -0.00230995 0.06850867 -0.00892409 86 LEU AAA C +668 O O . LEU A 86 ? 0.70806849 0.60724235 0.61044943 -0.00417597 0.07840796 -0.00392055 86 LEU AAA O +669 C CB . LEU A 86 ? 0.62931269 0.56944633 0.58304209 -0.01508532 0.07156462 -0.02633293 86 LEU AAA CB +670 C CG . LEU A 86 ? 0.59887809 0.55941486 0.57068157 -0.01845241 0.06504205 -0.03653907 86 LEU AAA CG +671 C CD1 . LEU A 86 ? 0.59441185 0.56273830 0.58548671 -0.02605957 0.07255144 -0.04410668 86 LEU AAA CD1 +672 C CD2 . LEU A 86 ? 0.58855665 0.54943162 0.56604123 -0.01541814 0.05853887 -0.03877759 86 LEU AAA CD2 +673 N N . LEU A 87 ? 0.69025636 0.58707398 0.60243362 0.00337514 0.06222007 -0.00574038 87 LEU AAA N +674 C CA . LEU A 87 ? 0.73986137 0.61098427 0.63839233 0.00689856 0.06698700 0.00467944 87 LEU AAA CA +675 C C . LEU A 87 ? 0.73406857 0.59965795 0.65388906 0.00087351 0.07508059 0.00238413 87 LEU AAA C +676 O O . LEU A 87 ? 0.74956131 0.59431303 0.66305453 -0.00073772 0.08486198 0.01083186 87 LEU AAA O +677 C CB . LEU A 87 ? 0.77132273 0.63282788 0.65726525 0.01797898 0.05316435 0.00866892 87 LEU AAA CB +678 C CG . LEU A 87 ? 0.80370003 0.66785997 0.66799545 0.02510129 0.04395062 0.01066146 87 LEU AAA CG +679 C CD1 . LEU A 87 ? 0.83193552 0.68564373 0.68657732 0.03658153 0.02953364 0.01362920 87 LEU AAA CD1 +680 C CD2 . LEU A 87 ? 0.82237196 0.67497325 0.66138113 0.02445129 0.05364173 0.01870183 87 LEU AAA CD2 +681 N N . ASP A 88 ? 0.71354681 0.59728873 0.65810430 -0.00249452 0.07107776 -0.00918875 88 ASP AAA N +682 C CA . ASP A 88 ? 0.71336526 0.59411442 0.68046790 -0.00733245 0.07660508 -0.01426267 88 ASP AAA CA +683 C C . ASP A 88 ? 0.65722036 0.56396800 0.64703780 -0.01214779 0.07312731 -0.02876890 88 ASP AAA C +684 O O . ASP A 88 ? 0.62149459 0.54447806 0.60914099 -0.00974587 0.06420130 -0.03311711 88 ASP AAA O +685 C CB . ASP A 88 ? 0.74119282 0.60335630 0.70765066 -0.00011535 0.07094876 -0.00978599 88 ASP AAA CB +686 C CG . ASP A 88 ? 0.80190396 0.65245056 0.78858185 -0.00463537 0.07857327 -0.01200327 88 ASP AAA CG +687 O OD1 . ASP A 88 ? 0.82650721 0.68161583 0.82629180 -0.01386161 0.08963889 -0.01597416 88 ASP AAA OD1 +688 O OD2 . ASP A 88 ? 0.84401381 0.68123204 0.83554649 0.00135799 0.07275259 -0.01075547 88 ASP AAA OD2 +689 N N . VAL A 89 ? 0.65594661 0.56576002 0.66698062 -0.01914178 0.08044948 -0.03613022 89 VAL AAA N +690 C CA . VAL A 89 ? 0.63990092 0.57133341 0.67156076 -0.02278088 0.07675697 -0.05045474 89 VAL AAA CA +691 C C . VAL A 89 ? 0.64165890 0.56555331 0.69531769 -0.02586425 0.08180860 -0.05683882 89 VAL AAA C +692 O O . VAL A 89 ? 0.67515779 0.58697921 0.73582268 -0.03091280 0.09192192 -0.05422689 89 VAL AAA O +693 C CB . VAL A 89 ? 0.62298048 0.57355654 0.65796125 -0.02869825 0.07829928 -0.05639815 89 VAL AAA CB +694 C CG1 . VAL A 89 ? 0.64602888 0.58830887 0.68150795 -0.03387424 0.08958700 -0.05225702 89 VAL AAA CG1 +695 C CG2 . VAL A 89 ? 0.61983007 0.59021777 0.67434627 -0.03285529 0.07539551 -0.07098233 89 VAL AAA CG2 +696 N N . PHE A 90 ? 0.64427376 0.57534856 0.71031952 -0.02303871 0.07533834 -0.06589697 90 PHE AAA N +697 C CA . PHE A 90 ? 0.67383695 0.59701186 0.76206958 -0.02466963 0.07863863 -0.07323974 90 PHE AAA CA +698 C C . PHE A 90 ? 0.65321600 0.59957004 0.75920045 -0.02612120 0.07382275 -0.09075465 90 PHE AAA C +699 O O . PHE A 90 ? 0.62605149 0.59146816 0.72445059 -0.02474019 0.06756330 -0.09481747 90 PHE AAA O +700 C CB . PHE A 90 ? 0.69184393 0.59098673 0.77615172 -0.01717751 0.07593841 -0.06466347 90 PHE AAA CB +701 C CG . PHE A 90 ? 0.69320279 0.59933126 0.77142823 -0.00865279 0.06454128 -0.06622835 90 PHE AAA CG +702 C CD1 . PHE A 90 ? 0.69001973 0.61274564 0.78672683 -0.00747122 0.05964135 -0.08113943 90 PHE AAA CD1 +703 C CD2 . PHE A 90 ? 0.69830513 0.59580636 0.75337970 -0.00189407 0.05895176 -0.05412734 90 PHE AAA CD2 +704 C CE1 . PHE A 90 ? 0.68099272 0.61188465 0.77529573 -0.00038612 0.05056989 -0.08367612 90 PHE AAA CE1 +705 C CE2 . PHE A 90 ? 0.69602066 0.60160232 0.74950647 0.00558636 0.04831111 -0.05712001 90 PHE AAA CE2 +706 C CZ . PHE A 90 ? 0.70095974 0.62345415 0.77509403 0.00598766 0.04471520 -0.07177279 90 PHE AAA CZ +707 N N . THR A 91 ? 0.66177136 0.60534936 0.79118490 -0.02917362 0.07738027 -0.10107896 91 THR AAA N +708 C CA . THR A 91 ? 0.64969778 0.61170727 0.79641896 -0.02923312 0.07312199 -0.11880499 91 THR AAA CA +709 C C . THR A 91 ? 0.65522754 0.60114902 0.82223141 -0.02645333 0.07394780 -0.12367716 91 THR AAA C +710 O O . THR A 91 ? 0.66967541 0.59247500 0.84286475 -0.02816679 0.08005372 -0.11601701 91 THR AAA O +711 C CB . THR A 91 ? 0.64641356 0.62778139 0.80417567 -0.03648487 0.07506661 -0.13180220 91 THR AAA CB +712 O OG1 . THR A 91 ? 0.63511896 0.63480806 0.80522954 -0.03580955 0.07064001 -0.14922167 91 THR AAA OG1 +713 C CG2 . THR A 91 ? 0.66207331 0.63131279 0.83802271 -0.04264553 0.08333351 -0.13332069 91 THR AAA CG2 +714 N N . PRO A 92 ? 0.65288889 0.60988891 0.83163202 -0.02226174 0.06841075 -0.13666202 92 PRO AAA N +715 C CA . PRO A 92 ? 0.66987801 0.61339462 0.87245780 -0.01953153 0.06846875 -0.14452648 92 PRO AAA CA +716 C C . PRO A 92 ? 0.67355275 0.61925828 0.90077710 -0.02662406 0.07384083 -0.15806763 92 PRO AAA C +717 O O . PRO A 92 ? 0.72083700 0.64733452 0.96817940 -0.02640236 0.07636534 -0.16003692 92 PRO AAA O +718 C CB . PRO A 92 ? 0.66642976 0.62759095 0.87433839 -0.01349494 0.06147403 -0.15711626 92 PRO AAA CB +719 C CG . PRO A 92 ? 0.64559007 0.63519895 0.83836889 -0.01704149 0.06036034 -0.16178012 92 PRO AAA CG +720 C CD . PRO A 92 ? 0.64348358 0.62584281 0.81414032 -0.02011852 0.06262757 -0.14452717 92 PRO AAA CD +721 N N . ALA A 93 ? 0.65719765 0.62545419 0.88360995 -0.03264038 0.07476175 -0.16749410 93 ALA AAA N +722 C CA . ALA A 93 ? 0.67878294 0.65286887 0.92934549 -0.03905431 0.07812148 -0.18273817 93 ALA AAA CA +723 C C . ALA A 93 ? 0.73158705 0.68151367 0.99211919 -0.04450839 0.08687977 -0.17237279 93 ALA AAA C +724 O O . ALA A 93 ? 0.74542260 0.68451893 0.98725766 -0.04579740 0.09107926 -0.15483366 93 ALA AAA O +725 C CB . ALA A 93 ? 0.65829688 0.66019267 0.90102160 -0.04298649 0.07538283 -0.19238797 93 ALA AAA CB +726 N N . ARG A 94 ? 0.78545231 0.72762609 1.07646036 -0.04811722 0.09026965 -0.18426853 94 ARG AAA N +727 C CA . ARG A 94 ? 0.83898008 0.75860989 1.14464569 -0.05493766 0.10035995 -0.17646804 94 ARG AAA CA +728 C C . ARG A 94 ? 0.79912573 0.73604912 1.12632322 -0.06342753 0.10322595 -0.19239669 94 ARG AAA C +729 O O . ARG A 94 ? 0.81654406 0.73911917 1.16554916 -0.07056418 0.11210489 -0.19200301 94 ARG AAA O +730 C CB . ARG A 94 ? 0.91419387 0.80708033 1.24148357 -0.05298905 0.10240366 -0.17627820 94 ARG AAA CB +731 C CG . ARG A 94 ? 0.98454082 0.85908580 1.29351032 -0.04328081 0.09754192 -0.16177586 94 ARG AAA CG +732 C CD . ARG A 94 ? 1.07478869 0.92202175 1.40677929 -0.04033267 0.09769418 -0.16240172 94 ARG AAA CD +733 N NE . ARG A 94 ? 1.14529753 0.96553755 1.49118185 -0.04841213 0.10910936 -0.15287532 94 ARG AAA NE +734 C CZ . ARG A 94 ? 1.18436706 0.96888471 1.51951385 -0.04720202 0.11429009 -0.13088545 94 ARG AAA CZ +735 N NH1 . ARG A 94 ? 1.19346654 0.96415913 1.50338697 -0.03703506 0.10727023 -0.11609277 94 ARG AAA NH1 +736 N NH2 . ARG A 94 ? 1.21452570 0.97682381 1.56434274 -0.05636263 0.12663797 -0.12381061 94 ARG AAA NH2 +737 N N . SER A 95 ? 0.75066912 0.71799231 1.07174551 -0.06263848 0.09554174 -0.20624466 95 SER AAA N +738 C CA . SER A 95 ? 0.72324544 0.70927322 1.06153512 -0.06904267 0.09526820 -0.22177254 95 SER AAA CA +739 C C . SER A 95 ? 0.68667471 0.70121032 1.00230396 -0.06639506 0.08616138 -0.22702438 95 SER AAA C +740 O O . SER A 95 ? 0.65530419 0.67872781 0.95058811 -0.06030914 0.07994274 -0.22609517 95 SER AAA O +741 C CB . SER A 95 ? 0.71381497 0.70350569 1.08772993 -0.07120317 0.09372777 -0.24456395 95 SER AAA CB +742 O OG . SER A 95 ? 0.69883347 0.70537513 1.06863379 -0.06477873 0.08443345 -0.25935209 95 SER AAA OG +743 N N . LEU A 96 ? 0.68271643 0.71111834 1.00403798 -0.07116782 0.08546085 -0.23310155 96 LEU AAA N +744 C CA . LEU A 96 ? 0.68147767 0.73473406 0.98261333 -0.06892473 0.07604939 -0.23775704 96 LEU AAA CA +745 C C . LEU A 96 ? 0.70988852 0.78253567 1.00991654 -0.06487046 0.06666116 -0.25649878 96 LEU AAA C +746 O O . LEU A 96 ? 0.74166268 0.82910860 1.01500797 -0.06096450 0.05991634 -0.25477734 96 LEU AAA O +747 C CB . LEU A 96 ? 0.66342902 0.72656143 0.97931719 -0.07438130 0.07609286 -0.24437496 96 LEU AAA CB +748 C CG . LEU A 96 ? 0.65610814 0.74313653 0.95334983 -0.07183324 0.06485512 -0.24937603 96 LEU AAA CG +749 C CD1 . LEU A 96 ? 0.65369284 0.73792636 0.91587865 -0.06829920 0.06409404 -0.22893044 96 LEU AAA CD1 +750 C CD2 . LEU A 96 ? 0.63925034 0.73613924 0.95895916 -0.07652691 0.06363906 -0.25969613 96 LEU AAA CD2 +751 N N . GLU A 97 ? 0.74211526 0.81419176 1.07112122 -0.06609447 0.06692947 -0.27447820 97 GLU AAA N +752 C CA . GLU A 97 ? 0.78026712 0.86990708 1.11016774 -0.06210307 0.05941229 -0.29429772 97 GLU AAA CA +753 C C . GLU A 97 ? 0.75025278 0.83868235 1.05604756 -0.05611527 0.05905718 -0.28527761 97 GLU AAA C +754 O O . GLU A 97 ? 0.68902630 0.79726923 0.97533619 -0.05287232 0.05306080 -0.29251912 97 GLU AAA O +755 C CB . GLU A 97 ? 0.86353469 0.94774568 1.23245037 -0.06435623 0.06115159 -0.31372705 97 GLU AAA CB +756 C CG . GLU A 97 ? 0.94067138 1.03793788 1.31365323 -0.05944184 0.05569931 -0.33387259 97 GLU AAA CG +757 C CD . GLU A 97 ? 1.00945818 1.13612986 1.35909605 -0.05625072 0.04615069 -0.34709302 97 GLU AAA CD +758 O OE1 . GLU A 97 ? 1.03497100 1.17536640 1.38479114 -0.05853076 0.04020846 -0.35511154 97 GLU AAA OE1 +759 O OE2 . GLU A 97 ? 1.02090693 1.15660179 1.35261369 -0.05140158 0.04470894 -0.34974492 97 GLU AAA OE2 +760 N N . GLU A 98 ? 0.78548485 0.85055101 1.09229696 -0.05472498 0.06551688 -0.26927602 98 GLU AAA N +761 C CA . GLU A 98 ? 0.78773463 0.85014546 1.07958817 -0.04858844 0.06483135 -0.26292259 98 GLU AAA CA +762 C C . GLU A 98 ? 0.72291481 0.78531957 0.98160744 -0.04666034 0.06439061 -0.24218182 98 GLU AAA C +763 O O . GLU A 98 ? 0.75819588 0.81881589 1.00521755 -0.04176096 0.06367813 -0.23608130 98 GLU AAA O +764 C CB . GLU A 98 ? 0.84802276 0.88393867 1.15908408 -0.04651646 0.06965216 -0.25736693 98 GLU AAA CB +765 C CG . GLU A 98 ? 0.92724121 0.96751308 1.26078713 -0.04283497 0.06718379 -0.27776694 98 GLU AAA CG +766 C CD . GLU A 98 ? 0.98914659 1.00743890 1.33020020 -0.03700514 0.06846185 -0.26965308 98 GLU AAA CD +767 O OE1 . GLU A 98 ? 1.02732277 1.04992187 1.38692009 -0.03283229 0.06591726 -0.28657573 98 GLU AAA OE1 +768 O OE2 . GLU A 98 ? 0.98721302 0.98436046 1.31520081 -0.03598243 0.07129287 -0.24711633 98 GLU AAA OE2 +769 N N . PHE A 99 ? 0.65535033 0.72053599 0.90133929 -0.05020520 0.06432213 -0.23283197 99 PHE AAA N +770 C CA . PHE A 99 ? 0.61665154 0.67772633 0.83512616 -0.04873241 0.06446382 -0.21251287 99 PHE AAA CA +771 C C . PHE A 99 ? 0.62621844 0.70824307 0.82061327 -0.04623071 0.05837816 -0.21444729 99 PHE AAA C +772 O O . PHE A 99 ? 0.61947411 0.71845436 0.80568314 -0.04820748 0.05365065 -0.22121087 99 PHE AAA O +773 C CB . PHE A 99 ? 0.57485354 0.63156307 0.79255724 -0.05339596 0.06701212 -0.20412788 99 PHE AAA CB +774 C CG . PHE A 99 ? 0.52986854 0.58290434 0.72158146 -0.05221761 0.06695345 -0.18511966 99 PHE AAA CG +775 C CD1 . PHE A 99 ? 0.52479070 0.56277502 0.70266128 -0.04824676 0.06910406 -0.16966560 99 PHE AAA CD1 +776 C CD2 . PHE A 99 ? 0.50823069 0.57209885 0.69144022 -0.05462915 0.06396385 -0.18357609 99 PHE AAA CD2 +777 C CE1 . PHE A 99 ? 0.51690108 0.55173004 0.67242157 -0.04704176 0.06857362 -0.15388751 99 PHE AAA CE1 +778 C CE2 . PHE A 99 ? 0.49538583 0.55532432 0.65729451 -0.05341705 0.06379014 -0.16740359 99 PHE AAA CE2 +779 C CZ . PHE A 99 ? 0.49902999 0.54467428 0.64702350 -0.04982591 0.06635150 -0.15289003 99 PHE AAA CZ +780 N N . ASN A 100 ? 0.63729531 0.71746767 0.82063925 -0.04189634 0.05840962 -0.20814417 100 ASN AAA N +781 C CA . ASN A 100 ? 0.64829111 0.74752676 0.81090009 -0.04054996 0.05481296 -0.20983963 100 ASN AAA CA +782 C C . ASN A 100 ? 0.66359836 0.75668514 0.80636406 -0.03823583 0.05477410 -0.19144237 100 ASN AAA C +783 O O . ASN A 100 ? 0.65227163 0.75883710 0.77539229 -0.03900676 0.05226397 -0.18830486 100 ASN AAA O +784 C CB . ASN A 100 ? 0.65264475 0.76452380 0.82501614 -0.03823658 0.05489597 -0.22752014 100 ASN AAA CB +785 C CG . ASN A 100 ? 0.67968404 0.80318248 0.86674207 -0.04043124 0.05309174 -0.24810308 100 ASN AAA CG +786 O OD1 . ASN A 100 ? 0.65218556 0.78592891 0.83044016 -0.04336455 0.04930792 -0.25106925 100 ASN AAA OD1 +787 N ND2 . ASN A 100 ? 0.71608782 0.83772039 0.92694336 -0.03846914 0.05468071 -0.26324290 100 ASN AAA ND2 +788 N N . ASP A 101 ? 0.66797942 0.74045378 0.81498837 -0.03536822 0.05708902 -0.17940336 101 ASP AAA N +789 C CA . ASP A 101 ? 0.71184409 0.77880239 0.84187281 -0.03223486 0.05574198 -0.16412725 101 ASP AAA CA +790 C C . ASP A 101 ? 0.67737830 0.72472656 0.80070853 -0.03229905 0.05735789 -0.14774822 101 ASP AAA C +791 O O . ASP A 101 ? 0.71558112 0.74810112 0.85137820 -0.03359179 0.06130571 -0.14696798 101 ASP AAA O +792 C CB . ASP A 101 ? 0.80122852 0.86506027 0.93941355 -0.02660278 0.05519152 -0.16682136 101 ASP AAA CB +793 C CG . ASP A 101 ? 0.87989461 0.96652448 1.01626754 -0.02653939 0.05454456 -0.17864065 101 ASP AAA CG +794 O OD1 . ASP A 101 ? 0.91532874 1.01887536 1.03890586 -0.03090032 0.05429669 -0.18223801 101 ASP AAA OD1 +795 O OD2 . ASP A 101 ? 0.93631816 1.02343202 1.08386421 -0.02197951 0.05439298 -0.18413584 101 ASP AAA OD2 +796 N N . VAL A 102 ? 0.58719492 0.63484240 0.69100523 -0.03122208 0.05491719 -0.13520792 102 VAL AAA N +797 C CA . VAL A 102 ? 0.57226026 0.60471332 0.66572398 -0.03109211 0.05633115 -0.12055312 102 VAL AAA CA +798 C C . VAL A 102 ? 0.54209483 0.56700706 0.62210310 -0.02558998 0.05295883 -0.10916419 102 VAL AAA C +799 O O . VAL A 102 ? 0.52371508 0.56189626 0.59678501 -0.02470954 0.04902337 -0.11045147 102 VAL AAA O +800 C CB . VAL A 102 ? 0.57100636 0.61375833 0.65498322 -0.03550659 0.05520453 -0.11890790 102 VAL AAA CB +801 C CG1 . VAL A 102 ? 0.58166492 0.61044264 0.65678465 -0.03545729 0.05777725 -0.10592461 102 VAL AAA CG1 +802 C CG2 . VAL A 102 ? 0.58035696 0.63373739 0.67798859 -0.04011362 0.05605622 -0.13220930 102 VAL AAA CG2 +803 N N . TYR A 103 ? 0.53527129 0.53889024 0.61107302 -0.02213901 0.05458627 -0.09810910 103 TYR AAA N +804 C CA . TYR A 103 ? 0.54912847 0.54409575 0.61185426 -0.01577712 0.04984896 -0.08797068 103 TYR AAA CA +805 C C . TYR A 103 ? 0.54512560 0.52728623 0.59047484 -0.01535732 0.05133209 -0.07461494 103 TYR AAA C +806 O O . TYR A 103 ? 0.54257941 0.51089782 0.58870268 -0.01751626 0.05782795 -0.07026874 103 TYR AAA O +807 C CB . TYR A 103 ? 0.56202596 0.54130036 0.63322937 -0.00926820 0.04814115 -0.08748131 103 TYR AAA CB +808 C CG . TYR A 103 ? 0.57539696 0.56732327 0.66462618 -0.00784892 0.04595658 -0.10144785 103 TYR AAA CG +809 C CD1 . TYR A 103 ? 0.58926600 0.58621603 0.69641030 -0.01167895 0.05014160 -0.11373131 103 TYR AAA CD1 +810 C CD2 . TYR A 103 ? 0.57462597 0.57472587 0.66484606 -0.00267301 0.03991360 -0.10395614 103 TYR AAA CD2 +811 C CE1 . TYR A 103 ? 0.57336807 0.58298987 0.69695055 -0.01007336 0.04868328 -0.12819561 103 TYR AAA CE1 +812 C CE2 . TYR A 103 ? 0.57575399 0.58911127 0.68391186 -0.00147445 0.03922062 -0.11813294 103 TYR AAA CE2 +813 C CZ . TYR A 103 ? 0.57831907 0.59647220 0.70221585 -0.00502798 0.04377780 -0.13035540 103 TYR AAA CZ +814 O OH . TYR A 103 ? 0.60829252 0.64082897 0.74974585 -0.00356487 0.04358804 -0.14600113 103 TYR AAA OH +815 N N . LEU A 104 ? 0.52823424 0.51506883 0.55908293 -0.01265335 0.04582221 -0.06886519 104 LEU AAA N +816 C CA . LEU A 104 ? 0.52816737 0.50530100 0.54151249 -0.01133242 0.04614296 -0.05797052 104 LEU AAA CA +817 C C . LEU A 104 ? 0.53968143 0.50390965 0.54127347 -0.00287911 0.03991335 -0.05027270 104 LEU AAA C +818 O O . LEU A 104 ? 0.53481025 0.50643295 0.54142910 0.00088242 0.03313158 -0.05429486 104 LEU AAA O +819 C CB . LEU A 104 ? 0.51483124 0.50860387 0.52238613 -0.01488674 0.04328920 -0.05919097 104 LEU AAA CB +820 C CG . LEU A 104 ? 0.51015019 0.51898515 0.52794600 -0.02187850 0.04604943 -0.06776531 104 LEU AAA CG +821 C CD1 . LEU A 104 ? 0.51709646 0.54074025 0.52796721 -0.02400936 0.04082520 -0.06794475 104 LEU AAA CD1 +822 C CD2 . LEU A 104 ? 0.51514912 0.51688600 0.53722775 -0.02562417 0.05343558 -0.06729342 104 LEU AAA CD2 +823 N N . VAL A 105 ? 0.56205416 0.50800109 0.54774690 0.00012122 0.04220387 -0.03986518 105 VAL AAA N +824 C CA . VAL A 105 ? 0.60030842 0.53141242 0.57149184 0.00924383 0.03527002 -0.03213810 105 VAL AAA CA +825 C C . VAL A 105 ? 0.63941586 0.56696695 0.58912742 0.01096630 0.03436280 -0.02470410 105 VAL AAA C +826 O O . VAL A 105 ? 0.64060825 0.56492239 0.58409840 0.00624002 0.04294333 -0.02147929 105 VAL AAA O +827 C CB . VAL A 105 ? 0.61397856 0.52088451 0.58323121 0.01299795 0.03848583 -0.02579586 105 VAL AAA CB +828 C CG1 . VAL A 105 ? 0.62674654 0.51671553 0.57853311 0.02386985 0.02924480 -0.01743760 105 VAL AAA CG1 +829 C CG2 . VAL A 105 ? 0.60584491 0.51601875 0.59915876 0.01122909 0.03964033 -0.03481972 105 VAL AAA CG2 +830 N N . THR A 106 ? 0.67521012 0.60427785 0.61581302 0.01790127 0.02385614 -0.02348878 106 THR AAA N +831 C CA . THR A 106 ? 0.71414590 0.63953960 0.63436210 0.02115552 0.02103757 -0.01803371 106 THR AAA CA +832 C C . THR A 106 ? 0.75351858 0.66874278 0.66160238 0.03208869 0.00922060 -0.01471548 106 THR AAA C +833 O O . THR A 106 ? 0.78992563 0.70396352 0.70889252 0.03661908 0.00279193 -0.01765827 106 THR AAA O +834 C CB . THR A 106 ? 0.71172881 0.65719789 0.63746959 0.01641564 0.01876165 -0.02363908 106 THR AAA CB +835 O OG1 . THR A 106 ? 0.68394291 0.64257723 0.62198073 0.01805064 0.00965457 -0.02976571 106 THR AAA OG1 +836 C CG2 . THR A 106 ? 0.72637320 0.68301451 0.66440332 0.00689053 0.02751921 -0.02787343 106 THR AAA CG2 +837 N N . HIS A 107 ? 0.77243471 0.68101853 0.65877205 0.03683778 0.00578837 -0.00984029 107 HIS AAA N +838 C CA . HIS A 107 ? 0.79720044 0.69813323 0.67100543 0.04792767 -0.00759531 -0.00825191 107 HIS AAA CA +839 C C . HIS A 107 ? 0.76544034 0.68603039 0.66037357 0.04859834 -0.01810073 -0.01826515 107 HIS AAA C +840 O O . HIS A 107 ? 0.70116544 0.63966483 0.60902739 0.04107546 -0.01548326 -0.02387290 107 HIS AAA O +841 C CB . HIS A 107 ? 0.84220636 0.73579681 0.68907410 0.05222084 -0.00914965 -0.00358547 107 HIS AAA CB +842 C CG . HIS A 107 ? 0.92095411 0.79354554 0.74313658 0.05265903 0.00137455 0.00704182 107 HIS AAA CG +843 N ND1 . HIS A 107 ? 0.97272885 0.82207215 0.77792835 0.06001957 -0.00059949 0.01612431 107 HIS AAA ND1 +844 C CD2 . HIS A 107 ? 0.94487703 0.81587040 0.75681454 0.04648138 0.01446243 0.01013895 107 HIS AAA CD2 +845 C CE1 . HIS A 107 ? 1.01838875 0.85187495 0.80223972 0.05738251 0.01230079 0.02549396 107 HIS AAA CE1 +846 N NE2 . HIS A 107 ? 0.98860800 0.83610833 0.77740401 0.04905107 0.02200665 0.02122197 107 HIS AAA NE2 +847 N N . LEU A 108 ? 0.78409743 0.70052570 0.68295920 0.05761020 -0.02978930 -0.02027969 108 LEU AAA N +848 C CA . LEU A 108 ? 0.76386535 0.69853371 0.68423873 0.05879042 -0.03955871 -0.03034642 108 LEU AAA CA +849 C C . LEU A 108 ? 0.78300214 0.72049648 0.69267535 0.06399804 -0.04990997 -0.03189974 108 LEU AAA C +850 O O . LEU A 108 ? 0.83329111 0.75573874 0.72237706 0.07420230 -0.05848370 -0.02770671 108 LEU AAA O +851 C CB . LEU A 108 ? 0.75219691 0.68240076 0.68557984 0.06671689 -0.04800100 -0.03382161 108 LEU AAA CB +852 C CG . LEU A 108 ? 0.73209739 0.68204927 0.69099832 0.06828661 -0.05760339 -0.04559594 108 LEU AAA CG +853 C CD1 . LEU A 108 ? 0.71375608 0.68534309 0.69674587 0.05635636 -0.04760795 -0.05301084 108 LEU AAA CD1 +854 C CD2 . LEU A 108 ? 0.74478525 0.68758190 0.71332341 0.07964553 -0.06944966 -0.04920679 108 LEU AAA CD2 +855 N N . MET A 109 ? 0.77207696 0.72825533 0.69574970 0.05712443 -0.04955754 -0.03813608 109 MET AAA N +856 C CA . MET A 109 ? 0.78184998 0.74214751 0.69952798 0.06040431 -0.05848188 -0.04103910 109 MET AAA CA +857 C C . MET A 109 ? 0.78809452 0.75429493 0.72022665 0.06835005 -0.07339604 -0.04897964 109 MET AAA C +858 O O . MET A 109 ? 0.78573525 0.75705385 0.73688114 0.06921156 -0.07503243 -0.05327186 109 MET AAA O +859 C CB . MET A 109 ? 0.77313375 0.74930489 0.70271015 0.04967964 -0.05265427 -0.04413255 109 MET AAA CB +860 C CG . MET A 109 ? 0.77265465 0.74417377 0.68875790 0.04337273 -0.04068907 -0.03811990 109 MET AAA CG +861 S SD . MET A 109 ? 0.81091779 0.76503581 0.69414914 0.05114199 -0.04170075 -0.03240884 109 MET AAA SD +862 C CE . MET A 109 ? 0.83184946 0.76736903 0.70026052 0.05278029 -0.03202432 -0.02327780 109 MET AAA CE +863 N N . GLY A 110 ? 0.78306913 0.74933606 0.70775133 0.07441814 -0.08450985 -0.05232387 110 GLY AAA N +864 C CA . GLY A 110 ? 0.76487136 0.73702407 0.70386058 0.08285153 -0.10047397 -0.06132665 110 GLY AAA CA +865 C C . GLY A 110 ? 0.71824372 0.71300495 0.69217288 0.07442202 -0.10025959 -0.07111579 110 GLY AAA C +866 O O . GLY A 110 ? 0.71252316 0.71638072 0.71009326 0.07655510 -0.10551907 -0.07856096 110 GLY AAA O +867 N N . ALA A 111 ? 0.71963346 0.72280687 0.69690895 0.06496758 -0.09404808 -0.07106031 111 ALA AAA N +868 C CA . ALA A 111 ? 0.71879959 0.74073768 0.72557783 0.05624300 -0.09335253 -0.07847277 111 ALA AAA CA +869 C C . ALA A 111 ? 0.73517752 0.76046515 0.73863423 0.04537015 -0.08376114 -0.07399295 111 ALA AAA C +870 O O . ALA A 111 ? 0.76258695 0.77771020 0.74413818 0.04745727 -0.08310543 -0.06918823 111 ALA AAA O +871 C CB . ALA A 111 ? 0.72276312 0.74991268 0.74246407 0.06334667 -0.10906017 -0.08836665 111 ALA AAA CB +872 N N . ASP A 112 ? 0.74332947 0.78275371 0.76853597 0.03417942 -0.07660978 -0.07587909 112 ASP AAA N +873 C CA . ASP A 112 ? 0.78610653 0.82866979 0.81106353 0.02419672 -0.06986329 -0.07184025 112 ASP AAA CA +874 C C . ASP A 112 ? 0.79410386 0.84167993 0.83346742 0.02361245 -0.07895005 -0.07777346 112 ASP AAA C +875 O O . ASP A 112 ? 0.82306635 0.87245899 0.87185335 0.03113541 -0.09023717 -0.08562576 112 ASP AAA O +876 C CB . ASP A 112 ? 0.84136063 0.89368874 0.87655222 0.01272358 -0.05715811 -0.06904052 112 ASP AAA CB +877 C CG . ASP A 112 ? 0.90871990 0.97612828 0.97091031 0.00786447 -0.05596388 -0.07590347 112 ASP AAA CG +878 O OD1 . ASP A 112 ? 0.94752151 1.02346301 1.02190614 -0.00221662 -0.05108395 -0.07522274 112 ASP AAA OD1 +879 O OD2 . ASP A 112 ? 1.01732373 1.08745503 1.08843899 0.01410410 -0.05951157 -0.08176856 112 ASP AAA OD2 +880 N N . LEU A 113 ? 0.80484170 0.85404497 0.84704220 0.01507366 -0.07498025 -0.07447578 113 LEU AAA N +881 C CA . LEU A 113 ? 0.81490743 0.86577028 0.86971289 0.01438843 -0.08352028 -0.07949536 113 LEU AAA CA +882 C C . LEU A 113 ? 0.83522737 0.89913833 0.92090231 0.00604822 -0.08264713 -0.08432590 113 LEU AAA C +883 O O . LEU A 113 ? 0.82253283 0.88826156 0.92364156 0.00385520 -0.08898090 -0.08881547 113 LEU AAA O +884 C CB . LEU A 113 ? 0.80416900 0.84874880 0.84884256 0.00965380 -0.08034501 -0.07356526 113 LEU AAA CB +885 C CG . LEU A 113 ? 0.81440586 0.84755683 0.83236170 0.01746150 -0.08126308 -0.07104449 113 LEU AAA CG +886 C CD1 . LEU A 113 ? 0.81480914 0.84402269 0.83066827 0.01389540 -0.08126897 -0.06902438 113 LEU AAA CD1 +887 C CD2 . LEU A 113 ? 0.85642493 0.88433689 0.86442041 0.03013009 -0.09237320 -0.07782554 113 LEU AAA CD2 +888 N N . ASN A 114 ? 0.87482160 0.94802064 0.97078145 0.00092854 -0.07408265 -0.08406522 114 ASN AAA N +889 C CA . ASN A 114 ? 0.86366767 0.95091796 0.99035037 -0.00601500 -0.07237565 -0.09058234 114 ASN AAA CA +890 C C . ASN A 114 ? 0.89140308 0.98348856 1.03340054 0.00442777 -0.08466002 -0.10265727 114 ASN AAA C +891 O O . ASN A 114 ? 0.96412748 1.06575108 1.13394606 0.00187594 -0.08952010 -0.11133915 114 ASN AAA O +892 C CB . ASN A 114 ? 0.85415477 0.95115602 0.98616171 -0.01582637 -0.05751516 -0.08706023 114 ASN AAA CB +893 C CG . ASN A 114 ? 0.82414448 0.91854298 0.94625413 -0.02741507 -0.04704274 -0.07635158 114 ASN AAA CG +894 O OD1 . ASN A 114 ? 0.81133890 0.90177596 0.91370130 -0.02859025 -0.03999533 -0.06951435 114 ASN AAA OD1 +895 N ND2 . ASN A 114 ? 0.82974637 0.92560452 0.96606225 -0.03580254 -0.04666942 -0.07494376 114 ASN AAA ND2 +896 N N . ASN A 115 ? 0.91418600 0.99875414 1.03824615 0.01627959 -0.09016895 -0.10305224 115 ASN AAA N +897 C CA . ASN A 115 ? 0.93711293 1.02430236 1.07198834 0.02799758 -0.10315467 -0.11349420 115 ASN AAA CA +898 C C . ASN A 115 ? 1.00586104 1.08155203 1.12438750 0.04032078 -0.11898042 -0.11647227 115 ASN AAA C +899 O O . ASN A 115 ? 1.06213439 1.13472736 1.17794991 0.05296274 -0.13147293 -0.12259447 115 ASN AAA O +900 C CB . ASN A 115 ? 0.94226730 1.02665389 1.06800425 0.03425882 -0.10051812 -0.11196937 115 ASN AAA CB +901 C CG . ASN A 115 ? 0.95143151 1.04760444 1.09096456 0.02326137 -0.08492751 -0.11064340 115 ASN AAA CG +902 O OD1 . ASN A 115 ? 0.92884177 1.04115105 1.09853256 0.01718658 -0.08191919 -0.11876222 115 ASN AAA OD1 +903 N ND2 . ASN A 115 ? 0.95432919 1.04333854 1.07261562 0.02050660 -0.07457678 -0.10140992 115 ASN AAA ND2 +904 N N . ILE A 116 ? 1.02526689 1.09416401 1.13155615 0.03733696 -0.11883298 -0.11238173 116 ILE AAA N +905 C CA . ILE A 116 ? 1.02925348 1.09062016 1.12492824 0.04752042 -0.13352747 -0.11809744 116 ILE AAA CA +906 C C . ILE A 116 ? 1.10373628 1.17461288 1.22990179 0.04170955 -0.13940032 -0.12731586 116 ILE AAA C +907 O O . ILE A 116 ? 1.11781609 1.18986869 1.25201488 0.05051741 -0.15492558 -0.13863668 116 ILE AAA O +908 C CB . ILE A 116 ? 1.00149393 1.04829705 1.06218481 0.04998406 -0.12979171 -0.10911038 116 ILE AAA CB +909 C CG1 . ILE A 116 ? 0.99426430 1.03066528 1.02673328 0.05551902 -0.12382843 -0.10039756 116 ILE AAA CG1 +910 C CG2 . ILE A 116 ? 1.02154958 1.06238604 1.07207000 0.05942443 -0.14372440 -0.11651877 116 ILE AAA CG2 +911 C CD1 . ILE A 116 ? 0.99667305 1.02645636 1.01726663 0.07010989 -0.13637112 -0.10457511 116 ILE AAA CD1 +912 N N . VAL A 117 ? 1.18499768 1.26182532 1.32768309 0.02695388 -0.12729014 -0.12239399 117 VAL AAA N +913 C CA . VAL A 117 ? 1.25545526 1.34072578 1.43089092 0.01879986 -0.12998016 -0.12947303 117 VAL AAA CA +914 C C . VAL A 117 ? 1.29059625 1.39057803 1.49908125 0.02026732 -0.13585281 -0.14209582 117 VAL AAA C +915 O O . VAL A 117 ? 1.27801442 1.38315499 1.50948632 0.02348321 -0.14843352 -0.15459853 117 VAL AAA O +916 C CB . VAL A 117 ? 1.26067519 1.34716654 1.44322753 0.00234787 -0.11430216 -0.11892336 117 VAL AAA CB +917 C CG1 . VAL A 117 ? 1.26846409 1.36367095 1.48824048 -0.00805777 -0.11438707 -0.12495214 117 VAL AAA CG1 +918 C CG2 . VAL A 117 ? 1.23112679 1.30398691 1.38697720 0.00162664 -0.11141293 -0.10889810 117 VAL AAA CG2 +919 N N . LYS A 118 ? 1.33832395 1.44592929 1.55138457 0.01773908 -0.12662095 -0.13996397 118 LYS AAA N +920 C CA . LYS A 118 ? 1.36059618 1.48256743 1.60342681 0.02128755 -0.13211913 -0.15265602 118 LYS AAA CA +921 C C . LYS A 118 ? 1.40645969 1.52414620 1.64421725 0.03908629 -0.15369147 -0.16362557 118 LYS AAA C +922 O O . LYS A 118 ? 1.43256164 1.56082642 1.70123720 0.04222544 -0.16556829 -0.17824863 118 LYS AAA O +923 C CB . LYS A 118 ? 1.35147274 1.47858095 1.59082544 0.01916007 -0.11992826 -0.14810060 118 LYS AAA CB +924 C CG . LYS A 118 ? 1.35695696 1.49244571 1.61279857 0.03014055 -0.12959276 -0.15996344 118 LYS AAA CG +925 C CD . LYS A 118 ? 1.32888496 1.48383164 1.63216114 0.02690531 -0.13422576 -0.17609307 118 LYS AAA CD +926 C CE . LYS A 118 ? 1.30811930 1.46972823 1.62713933 0.04118024 -0.14865997 -0.18944688 118 LYS AAA CE +927 N NZ . LYS A 118 ? 1.28311312 1.44589460 1.59496224 0.04260057 -0.13933247 -0.18551689 118 LYS AAA NZ +928 N N . CYS A 119 ? 1.44992518 1.55192351 1.64830434 0.05048902 -0.15846029 -0.15652116 119 CYS AAA N +929 C CA . CYS A 119 ? 1.50951517 1.60463536 1.69425786 0.06847079 -0.17785975 -0.16407880 119 CYS AAA CA +930 C C . CYS A 119 ? 1.53056526 1.62747407 1.72693205 0.07369374 -0.19439180 -0.17657803 119 CYS AAA C +931 O O . CYS A 119 ? 1.54794049 1.65575588 1.77311897 0.07948881 -0.20823883 -0.19161633 119 CYS AAA O +932 C CB . CYS A 119 ? 1.54037106 1.61607301 1.67726469 0.07704012 -0.17662528 -0.15169661 119 CYS AAA CB +933 S SG . CYS A 119 ? 1.57604158 1.63899112 1.68623447 0.09932621 -0.20017108 -0.15815575 119 CYS AAA SG +934 N N . GLN A 120 ? 1.50738037 1.59430420 1.68328357 0.07196265 -0.19336107 -0.17169492 120 GLN AAA N +935 C CA . GLN A 120 ? 1.46794784 1.55328476 1.64602232 0.07973882 -0.21029177 -0.18364973 120 GLN AAA CA +936 C C . GLN A 120 ? 1.38424659 1.46736872 1.56720543 0.06818008 -0.20237215 -0.18021034 120 GLN AAA C +937 O O . GLN A 120 ? 1.32333040 1.40296066 1.49835980 0.05682708 -0.18520209 -0.16668406 120 GLN AAA O +938 C CB . GLN A 120 ? 1.49463654 1.56511998 1.62932014 0.09725096 -0.22263345 -0.18270837 120 GLN AAA CB +939 C CG . GLN A 120 ? 1.51176023 1.58337069 1.64957643 0.11054644 -0.24572308 -0.19956680 120 GLN AAA CG +940 C CD . GLN A 120 ? 1.48938370 1.57549548 1.66523385 0.11544102 -0.26011097 -0.21513982 120 GLN AAA CD +941 O OE1 . GLN A 120 ? 1.48145390 1.56738496 1.65354300 0.12357090 -0.26474962 -0.21452042 120 GLN AAA OE1 +942 N NE2 . GLN A 120 ? 1.48004329 1.57887399 1.69550645 0.11058192 -0.26763439 -0.23003520 120 GLN AAA NE2 +943 N N . LYS A 121 ? 1.31145191 1.39638257 1.50860894 0.07181127 -0.21627699 -0.19339198 121 LYS AAA N +944 C CA . LYS A 121 ? 1.26533687 1.34769475 1.47282267 0.06203358 -0.21189095 -0.19268750 121 LYS AAA CA +945 C C . LYS A 121 ? 1.22482312 1.29249322 1.39080811 0.06939476 -0.21260616 -0.18722652 121 LYS AAA C +946 O O . LYS A 121 ? 1.22460628 1.28683662 1.36493909 0.08437490 -0.22534217 -0.19356313 121 LYS AAA O +947 C CB . LYS A 121 ? 1.27792096 1.36970711 1.52500129 0.06210687 -0.22655585 -0.21123523 121 LYS AAA CB +948 C CG . LYS A 121 ? 1.27490008 1.38325346 1.56395388 0.05880889 -0.22976024 -0.22145958 121 LYS AAA CG +949 C CD . LYS A 121 ? 1.24179626 1.35754514 1.55208421 0.04132983 -0.20886870 -0.21036598 121 LYS AAA CD +950 C CE . LYS A 121 ? 1.21237409 1.34492803 1.55549240 0.04078415 -0.20998687 -0.21959227 121 LYS AAA CE +951 N NZ . LYS A 121 ? 1.17829919 1.30869114 1.49455404 0.05241820 -0.21177714 -0.21554752 121 LYS AAA NZ +952 N N . LEU A 122 ? 1.12177372 1.18332946 1.28172207 0.05890865 -0.19900803 -0.17594528 122 LEU AAA N +953 C CA . LEU A 122 ? 1.06876290 1.11803460 1.19080698 0.06389933 -0.19511132 -0.16889901 122 LEU AAA CA +954 C C . LEU A 122 ? 1.01261091 1.05864453 1.13700867 0.06907191 -0.20684117 -0.18112035 122 LEU AAA C +955 O O . LEU A 122 ? 0.92250901 0.96895677 1.07132554 0.05972365 -0.20505236 -0.18253748 122 LEU AAA O +956 C CB . LEU A 122 ? 1.08805907 1.13340330 1.20503068 0.05106158 -0.17636779 -0.15244545 122 LEU AAA CB +957 C CG . LEU A 122 ? 1.10868728 1.15577042 1.21622419 0.04683077 -0.16344222 -0.14016028 122 LEU AAA CG +958 C CD1 . LEU A 122 ? 1.12665319 1.16917026 1.20473099 0.06017007 -0.16802931 -0.14022815 122 LEU AAA CD1 +959 C CD2 . LEU A 122 ? 1.11143613 1.17054880 1.25405991 0.03705959 -0.15988211 -0.14153054 122 LEU AAA CD2 +960 N N . THR A 123 ? 1.02156758 1.06347489 1.11909521 0.08430695 -0.21886635 -0.18980770 123 THR AAA N +961 C CA . THR A 123 ? 1.02635658 1.06445622 1.11693454 0.09105418 -0.22849494 -0.20148690 123 THR AAA CA +962 C C . THR A 123 ? 1.02582407 1.05579543 1.09825861 0.08564928 -0.21450463 -0.19086355 123 THR AAA C +963 O O . THR A 123 ? 1.02554536 1.05062413 1.07263291 0.08406502 -0.20127928 -0.17671618 123 THR AAA O +964 C CB . THR A 123 ? 1.05518639 1.09050524 1.11497474 0.10903368 -0.24333048 -0.21212359 123 THR AAA CB +965 O OG1 . THR A 123 ? 1.04864776 1.07570899 1.06746137 0.11401495 -0.23397665 -0.19854876 123 THR AAA OG1 +966 C CG2 . THR A 123 ? 1.05947363 1.10356593 1.14120352 0.11592783 -0.26100242 -0.22589628 123 THR AAA CG2 +967 N N . ASP A 124 ? 1.02552915 1.05429363 1.11365020 0.08320913 -0.21835288 -0.19895536 124 ASP AAA N +968 C CA . ASP A 124 ? 1.02501440 1.04735029 1.10578179 0.07734036 -0.20698538 -0.19093642 124 ASP AAA CA +969 C C . ASP A 124 ? 1.06036091 1.07688320 1.09670162 0.08533905 -0.19902024 -0.18510428 124 ASP AAA C +970 O O . ASP A 124 ? 1.07675683 1.08943117 1.10344458 0.07919892 -0.18512219 -0.17313994 124 ASP AAA O +971 C CB . ASP A 124 ? 1.02232242 1.04345691 1.12469471 0.07759151 -0.21631655 -0.20452040 124 ASP AAA CB +972 C CG . ASP A 124 ? 1.03042674 1.04517078 1.13546109 0.07021047 -0.20627625 -0.19659577 124 ASP AAA CG +973 O OD1 . ASP A 124 ? 1.01123309 1.02440321 1.13659191 0.05751535 -0.19830957 -0.18456858 124 ASP AAA OD1 +974 O OD2 . ASP A 124 ? 1.03427303 1.04582608 1.12071121 0.07753353 -0.20663735 -0.20289305 124 ASP AAA OD2 +975 N N . ASP A 125 ? 1.07033777 1.08600295 1.07983518 0.09893586 -0.20790109 -0.19362028 125 ASP AAA N +976 C CA . ASP A 125 ? 1.07811761 1.08723569 1.04384530 0.10669518 -0.20004924 -0.18882096 125 ASP AAA CA +977 C C . ASP A 125 ? 1.01627898 1.02188802 0.96543550 0.10222247 -0.18606560 -0.17067039 125 ASP AAA C +978 O O . ASP A 125 ? 1.06288111 1.06310332 0.98652697 0.10183156 -0.17292529 -0.16192122 125 ASP AAA O +979 C CB . ASP A 125 ? 1.15205097 1.15965152 1.09058845 0.12254676 -0.21379860 -0.20189053 125 ASP AAA CB +980 C CG . ASP A 125 ? 1.22359931 1.22439170 1.11809576 0.13022003 -0.20548105 -0.20048462 125 ASP AAA CG +981 O OD1 . ASP A 125 ? 1.23683369 1.23434412 1.12175751 0.12325991 -0.18807364 -0.18814215 125 ASP AAA OD1 +982 O OD2 . ASP A 125 ? 1.24802160 1.24735403 1.11832011 0.14304873 -0.21630999 -0.21252204 125 ASP AAA OD2 +983 N N . HIS A 126 ? 0.94190955 0.95122874 0.90767699 0.09877239 -0.18861131 -0.16626829 126 HIS AAA N +984 C CA . HIS A 126 ? 0.90097457 0.90748394 0.85489374 0.09458286 -0.17627223 -0.15073331 126 HIS AAA CA +985 C C . HIS A 126 ? 0.80211276 0.81020939 0.77221042 0.08029635 -0.16118360 -0.13935177 126 HIS AAA C +986 O O . HIS A 126 ? 0.70070368 0.70448315 0.65266931 0.07736855 -0.14785771 -0.12764895 126 HIS AAA O +987 C CB . HIS A 126 ? 0.91470218 0.92547393 0.88107359 0.09706523 -0.18458177 -0.15182143 126 HIS AAA CB +988 C CG . HIS A 126 ? 0.94769037 0.95281506 0.89295870 0.09788430 -0.17516652 -0.13865709 126 HIS AAA CG +989 N ND1 . HIS A 126 ? 0.96317166 0.95741725 0.86861354 0.10853145 -0.17500754 -0.13476585 126 HIS AAA ND1 +990 C CD2 . HIS A 126 ? 0.95187819 0.95985878 0.90979290 0.08943465 -0.16536471 -0.12873745 126 HIS AAA CD2 +991 C CE1 . HIS A 126 ? 0.97501135 0.96472853 0.87173146 0.10634868 -0.16583219 -0.12261350 126 HIS AAA CE1 +992 N NE2 . HIS A 126 ? 0.95999855 0.95873910 0.88865751 0.09510610 -0.16016319 -0.11967894 126 HIS AAA NE2 +993 N N . VAL A 127 ? 0.76586574 0.77939236 0.76979399 0.07155550 -0.16376792 -0.14279039 127 VAL AAA N +994 C CA . VAL A 127 ? 0.75228000 0.76601535 0.77003562 0.05880556 -0.15173417 -0.13227023 127 VAL AAA CA +995 C C . VAL A 127 ? 0.73289675 0.74089885 0.72974712 0.06003318 -0.14333531 -0.12883621 127 VAL AAA C +996 O O . VAL A 127 ? 0.72251600 0.72899204 0.71142149 0.05415909 -0.13071933 -0.11737750 127 VAL AAA O +997 C CB . VAL A 127 ? 0.76880711 0.78616130 0.82338870 0.05033520 -0.15725937 -0.13676213 127 VAL AAA CB +998 C CG1 . VAL A 127 ? 0.75507814 0.76951212 0.81868911 0.03903177 -0.14695710 -0.12599355 127 VAL AAA CG1 +999 C CG2 . VAL A 127 ? 0.78648478 0.81145638 0.86564410 0.04624686 -0.16141616 -0.13875708 127 VAL AAA CG2 +1000 N N . GLN A 128 ? 0.69842613 0.70443296 0.68819755 0.06781612 -0.15050536 -0.14027037 128 GLN AAA N +1001 C CA . GLN A 128 ? 0.68025190 0.68267775 0.65235263 0.06998778 -0.14277174 -0.14015619 128 GLN AAA CA +1002 C C . GLN A 128 ? 0.67121172 0.67017299 0.61252213 0.07175808 -0.12992251 -0.12996726 128 GLN AAA C +1003 O O . GLN A 128 ? 0.68167675 0.67963159 0.61869037 0.06675871 -0.11797524 -0.12285052 128 GLN AAA O +1004 C CB . GLN A 128 ? 0.70803249 0.70999074 0.67159164 0.08050179 -0.15251985 -0.15616599 128 GLN AAA CB +1005 C CG . GLN A 128 ? 0.71137661 0.71540385 0.70733666 0.07850588 -0.16418362 -0.16750729 128 GLN AAA CG +1006 C CD . GLN A 128 ? 0.75857902 0.76336646 0.74701667 0.08998828 -0.17583746 -0.18588951 128 GLN AAA CD +1007 O OE1 . GLN A 128 ? 0.78894293 0.79629451 0.78803903 0.09476828 -0.18990216 -0.19689444 128 GLN AAA OE1 +1008 N NE2 . GLN A 128 ? 0.77230108 0.77591956 0.74325001 0.09469439 -0.17008287 -0.19077103 128 GLN AAA NE2 +1009 N N . PHE A 129 ? 0.64591873 0.64245099 0.56721866 0.07906254 -0.13310769 -0.12956144 129 PHE AAA N +1010 C CA . PHE A 129 ? 0.62541324 0.61600143 0.51670229 0.08131222 -0.12164608 -0.11969688 129 PHE AAA CA +1011 C C . PHE A 129 ? 0.58174461 0.57335472 0.48314744 0.07101245 -0.11033621 -0.10634787 129 PHE AAA C +1012 O O . PHE A 129 ? 0.57496816 0.56312561 0.46161982 0.06845513 -0.09719661 -0.09841442 129 PHE AAA O +1013 C CB . PHE A 129 ? 0.62632561 0.61194921 0.49491948 0.09219094 -0.13018909 -0.12175426 129 PHE AAA CB +1014 C CG . PHE A 129 ? 0.64315581 0.61950505 0.47964823 0.09482676 -0.11892913 -0.11051140 129 PHE AAA CG +1015 C CD1 . PHE A 129 ? 0.66371876 0.63539630 0.47720999 0.09497903 -0.10580248 -0.10758100 129 PHE AAA CD1 +1016 C CD2 . PHE A 129 ? 0.65554166 0.62761587 0.48692772 0.09690093 -0.12103681 -0.10327344 129 PHE AAA CD2 +1017 C CE1 . PHE A 129 ? 0.69187760 0.65374088 0.47747040 0.09616916 -0.09413899 -0.09650777 129 PHE AAA CE1 +1018 C CE2 . PHE A 129 ? 0.68048471 0.64169931 0.48351812 0.09904744 -0.11078268 -0.09223105 129 PHE AAA CE2 +1019 C CZ . PHE A 129 ? 0.70439398 0.65997458 0.48430938 0.09820574 -0.09692605 -0.08830413 129 PHE AAA CZ +1020 N N . LEU A 130 ? 0.55310142 0.55005127 0.48012370 0.06497175 -0.11498623 -0.10478003 130 LEU AAA N +1021 C CA . LEU A 130 ? 0.52969718 0.52875161 0.46553382 0.05585851 -0.10519702 -0.09373631 130 LEU AAA CA +1022 C C . LEU A 130 ? 0.51289940 0.51399863 0.45990872 0.04659750 -0.09669755 -0.08914833 130 LEU AAA C +1023 O O . LEU A 130 ? 0.47084770 0.47129908 0.41193345 0.04170541 -0.08545724 -0.08071796 130 LEU AAA O +1024 C CB . LEU A 130 ? 0.50927675 0.51479524 0.46926993 0.05234021 -0.11221185 -0.09515668 130 LEU AAA CB +1025 C CG . LEU A 130 ? 0.52081823 0.52554095 0.47413826 0.06130038 -0.12119941 -0.09922333 130 LEU AAA CG +1026 C CD1 . LEU A 130 ? 0.51083827 0.52489102 0.49515671 0.05660706 -0.12743810 -0.10304831 130 LEU AAA CD1 +1027 C CD2 . LEU A 130 ? 0.52912748 0.52717125 0.45940441 0.06434533 -0.11303195 -0.09031209 130 LEU AAA CD2 +1028 N N . ILE A 131 ? 0.52257812 0.52558148 0.48671621 0.04474759 -0.10327105 -0.09532038 131 ILE AAA N +1029 C CA . ILE A 131 ? 0.51738554 0.52102399 0.49378663 0.03705450 -0.09834193 -0.09127091 131 ILE AAA CA +1030 C C . ILE A 131 ? 0.52896523 0.53007245 0.48838025 0.04057239 -0.09080860 -0.09226068 131 ILE AAA C +1031 O O . ILE A 131 ? 0.52685964 0.52874357 0.48927402 0.03499259 -0.08301527 -0.08649340 131 ILE AAA O +1032 C CB . ILE A 131 ? 0.53476983 0.53888375 0.53577852 0.03440961 -0.10850306 -0.09719571 131 ILE AAA CB +1033 C CG1 . ILE A 131 ? 0.52491981 0.53253257 0.54555738 0.02969876 -0.11417234 -0.09677619 131 ILE AAA CG1 +1034 C CG2 . ILE A 131 ? 0.54630244 0.54865730 0.55799216 0.02772504 -0.10498221 -0.09213391 131 ILE AAA CG2 +1035 C CD1 . ILE A 131 ? 0.51539671 0.52611703 0.54127449 0.02006483 -0.10526168 -0.08521108 131 ILE AAA CD1 +1036 N N . TYR A 132 ? 0.52802855 0.52672058 0.46960270 0.04990664 -0.09306663 -0.10019919 132 TYR AAA N +1037 C CA . TYR A 132 ? 0.53374493 0.53088683 0.45772645 0.05324198 -0.08381249 -0.10199162 132 TYR AAA CA +1038 C C . TYR A 132 ? 0.53248060 0.52802628 0.44339114 0.04932137 -0.07010058 -0.09124949 132 TYR AAA C +1039 O O . TYR A 132 ? 0.51789975 0.51494884 0.42918515 0.04595246 -0.06041828 -0.08949460 132 TYR AAA O +1040 C CB . TYR A 132 ? 0.54948801 0.54391110 0.45184091 0.06401606 -0.08777244 -0.11170752 132 TYR AAA CB +1041 C CG . TYR A 132 ? 0.54990137 0.54282236 0.43077335 0.06670833 -0.07497832 -0.11250751 132 TYR AAA CG +1042 C CD1 . TYR A 132 ? 0.54916644 0.54628623 0.43981603 0.06599221 -0.07153833 -0.11978076 132 TYR AAA CD1 +1043 C CD2 . TYR A 132 ? 0.56555098 0.55267739 0.41904387 0.06894304 -0.06516249 -0.10525096 132 TYR AAA CD2 +1044 C CE1 . TYR A 132 ? 0.56729436 0.56498349 0.44174540 0.06739412 -0.05792730 -0.12141950 132 TYR AAA CE1 +1045 C CE2 . TYR A 132 ? 0.58919781 0.57483584 0.42453319 0.06968021 -0.05096884 -0.10510255 132 TYR AAA CE2 +1046 C CZ . TYR A 132 ? 0.59331584 0.58534580 0.43982083 0.06865668 -0.04677497 -0.11376125 132 TYR AAA CZ +1047 O OH . TYR A 132 ? 0.63428068 0.62662387 0.46556097 0.06875941 -0.03130577 -0.11485649 132 TYR AAA OH +1048 N N . GLN A 133 ? 0.52621466 0.51889813 0.42789879 0.05012655 -0.06997582 -0.08525497 133 GLN AAA N +1049 C CA . GLN A 133 ? 0.53393620 0.52365601 0.42420313 0.04696464 -0.05794980 -0.07574385 133 GLN AAA CA +1050 C C . GLN A 133 ? 0.50297767 0.49789780 0.41239482 0.03698850 -0.05292137 -0.06953088 133 GLN AAA C +1051 O O . GLN A 133 ? 0.48779237 0.48218781 0.39260626 0.03335080 -0.04185389 -0.06456929 133 GLN AAA O +1052 C CB . GLN A 133 ? 0.54316759 0.52763301 0.42090818 0.05146621 -0.06117685 -0.07188547 133 GLN AAA CB +1053 C CG . GLN A 133 ? 0.57854736 0.55436563 0.42677197 0.06157105 -0.06197062 -0.07403784 133 GLN AAA CG +1054 C CD . GLN A 133 ? 0.59070367 0.56037539 0.42838958 0.06740131 -0.06866227 -0.07064045 133 GLN AAA CD +1055 O OE1 . GLN A 133 ? 0.61216611 0.57285523 0.43147323 0.06907026 -0.06140245 -0.06271928 133 GLN AAA OE1 +1056 N NE2 . GLN A 133 ? 0.58828688 0.56250346 0.43993926 0.07053532 -0.08301955 -0.07699813 133 GLN AAA NE2 +1057 N N . ILE A 134 ? 0.48450440 0.48407349 0.41460812 0.03241093 -0.06072636 -0.06974585 134 ILE AAA N +1058 C CA . ILE A 134 ? 0.48336276 0.48724398 0.42769784 0.02337224 -0.05655224 -0.06355817 134 ILE AAA CA +1059 C C . ILE A 134 ? 0.48799634 0.49314910 0.43640280 0.02140038 -0.05271659 -0.06502835 134 ILE AAA C +1060 O O . ILE A 134 ? 0.47196376 0.47905892 0.42034099 0.01705717 -0.04455517 -0.06080436 134 ILE AAA O +1061 C CB . ILE A 134 ? 0.47150764 0.47895011 0.43491384 0.01828740 -0.06440374 -0.06250372 134 ILE AAA CB +1062 C CG1 . ILE A 134 ? 0.47407457 0.48272559 0.43799350 0.01995170 -0.06764208 -0.06255502 134 ILE AAA CG1 +1063 C CG2 . ILE A 134 ? 0.45193428 0.46275860 0.42508036 0.00935575 -0.05987809 -0.05567597 134 ILE AAA CG2 +1064 C CD1 . ILE A 134 ? 0.47133029 0.48403329 0.45586205 0.01571008 -0.07535215 -0.06422411 134 ILE AAA CD1 +1065 N N . LEU A 135 ? 0.47864348 0.48317158 0.43214107 0.02523529 -0.05933852 -0.07246695 135 LEU AAA N +1066 C CA . LEU A 135 ? 0.45360279 0.45986003 0.41450763 0.02480759 -0.05774086 -0.07616600 135 LEU AAA CA +1067 C C . LEU A 135 ? 0.45962146 0.46666113 0.40694380 0.02683093 -0.04549206 -0.07761477 135 LEU AAA C +1068 O O . LEU A 135 ? 0.47262612 0.48321265 0.42737219 0.02357591 -0.04001628 -0.07739121 135 LEU AAA O +1069 C CB . LEU A 135 ? 0.44404417 0.44910422 0.41326943 0.02983838 -0.06768677 -0.08575453 135 LEU AAA CB +1070 C CG . LEU A 135 ? 0.42815867 0.43145648 0.41655368 0.02644820 -0.07935300 -0.08472218 135 LEU AAA CG +1071 C CD1 . LEU A 135 ? 0.43141258 0.43285781 0.42818677 0.03238969 -0.08910170 -0.09611388 135 LEU AAA CD1 +1072 C CD2 . LEU A 135 ? 0.41528627 0.41849458 0.41732121 0.01927219 -0.07974431 -0.07741205 135 LEU AAA CD2 +1073 N N . ARG A 136 ? 0.47557712 0.47892439 0.40311795 0.03225373 -0.04134294 -0.07921360 136 ARG AAA N +1074 C CA . ARG A 136 ? 0.48125958 0.48357481 0.39394915 0.03341530 -0.02791027 -0.07939893 136 ARG AAA CA +1075 C C . ARG A 136 ? 0.46975517 0.47323054 0.38613090 0.02649056 -0.01877078 -0.07142305 136 ARG AAA C +1076 O O . ARG A 136 ? 0.47808284 0.48481917 0.39827931 0.02381931 -0.00912599 -0.07292098 136 ARG AAA O +1077 C CB . ARG A 136 ? 0.50503254 0.50024426 0.39189899 0.04027592 -0.02619711 -0.07951847 136 ARG AAA CB +1078 C CG . ARG A 136 ? 0.52585000 0.51835757 0.39420390 0.04195326 -0.01160031 -0.08031489 136 ARG AAA CG +1079 C CD . ARG A 136 ? 0.54991347 0.53372079 0.38894045 0.04994715 -0.01223586 -0.08026998 136 ARG AAA CD +1080 N NE . ARG A 136 ? 0.58362073 0.56317395 0.40257394 0.05013519 0.00409579 -0.07863378 136 ARG AAA NE +1081 C CZ . ARG A 136 ? 0.60790777 0.57826412 0.41048586 0.04828444 0.01440079 -0.06846264 136 ARG AAA CZ +1082 N NH1 . ARG A 136 ? 0.62866020 0.59413528 0.43389273 0.04671581 0.00939736 -0.06006707 136 ARG AAA NH1 +1083 N NH2 . ARG A 136 ? 0.63446629 0.60029042 0.41914371 0.04768552 0.03045860 -0.06693941 136 ARG AAA NH2 +1084 N N . GLY A 137 ? 0.47164232 0.47356158 0.38927323 0.02364708 -0.02216016 -0.06448963 137 GLY AAA N +1085 C CA . GLY A 137 ? 0.46701264 0.47042790 0.38888821 0.01743929 -0.01503287 -0.05815858 137 GLY AAA CA +1086 C C . GLY A 137 ? 0.45250171 0.46321347 0.39329222 0.01160274 -0.01691046 -0.05861201 137 GLY AAA C +1087 O O . GLY A 137 ? 0.42757326 0.44127440 0.37270725 0.00752229 -0.00923151 -0.05750884 137 GLY AAA O +1088 N N . LEU A 138 ? 0.44115484 0.45379332 0.39308241 0.01143744 -0.02780533 -0.06021481 138 LEU AAA N +1089 C CA . LEU A 138 ? 0.43878505 0.45586106 0.40595752 0.00716837 -0.03196124 -0.05977798 138 LEU AAA CA +1090 C C . LEU A 138 ? 0.44134077 0.46195537 0.41510624 0.00878611 -0.02804367 -0.06647985 138 LEU AAA C +1091 O O . LEU A 138 ? 0.45008230 0.47528380 0.43315125 0.00534850 -0.02654250 -0.06630387 138 LEU AAA O +1092 C CB . LEU A 138 ? 0.45063496 0.46582296 0.42708755 0.00706906 -0.04425643 -0.05928630 138 LEU AAA CB +1093 C CG . LEU A 138 ? 0.46936622 0.48405167 0.44679648 0.00245296 -0.04762384 -0.05232754 138 LEU AAA CG +1094 C CD1 . LEU A 138 ? 0.47160017 0.48361316 0.46105519 0.00061438 -0.05824802 -0.05107087 138 LEU AAA CD1 +1095 C CD2 . LEU A 138 ? 0.47109058 0.48973739 0.44769529 -0.00348158 -0.04196420 -0.04661210 138 LEU AAA CD2 +1096 N N . LYS A 139 ? 0.44857121 0.46809560 0.41855231 0.01429835 -0.02679758 -0.07363290 139 LYS AAA N +1097 C CA . LYS A 139 ? 0.45079643 0.47543991 0.42957887 0.01589479 -0.02203481 -0.08181906 139 LYS AAA CA +1098 C C . LYS A 139 ? 0.45890325 0.48703152 0.43652698 0.01193029 -0.00877944 -0.08055852 139 LYS AAA C +1099 O O . LYS A 139 ? 0.45666656 0.49147242 0.44957370 0.00984067 -0.00712354 -0.08473145 139 LYS AAA O +1100 C CB . LYS A 139 ? 0.46207613 0.48562348 0.43277258 0.02232392 -0.01963887 -0.09025548 139 LYS AAA CB +1101 C CG . LYS A 139 ? 0.47630292 0.50689930 0.45676512 0.02381167 -0.01201291 -0.10031303 139 LYS AAA CG +1102 C CD . LYS A 139 ? 0.49623936 0.52665794 0.46538660 0.02990875 -0.00718560 -0.10922568 139 LYS AAA CD +1103 C CE . LYS A 139 ? 0.50737333 0.54647511 0.48637721 0.03005850 0.00441141 -0.11929153 139 LYS AAA CE +1104 N NZ . LYS A 139 ? 0.54423964 0.58320880 0.50641149 0.03532989 0.01275977 -0.12722456 139 LYS AAA NZ +1105 N N . TYR A 140 ? 0.45219576 0.47521177 0.41306990 0.01116992 -0.00025692 -0.07514273 140 TYR AAA N +1106 C CA . TYR A 140 ? 0.46757171 0.49153751 0.42753118 0.00691017 0.01275670 -0.07317314 140 TYR AAA CA +1107 C C . TYR A 140 ? 0.44581312 0.47497889 0.41998360 0.00141539 0.00926620 -0.07062268 140 TYR AAA C +1108 O O . TYR A 140 ? 0.43056440 0.46632263 0.41831475 -0.00148798 0.01422682 -0.07517017 140 TYR AAA O +1109 C CB . TYR A 140 ? 0.48594266 0.50038373 0.42471308 0.00788386 0.01956897 -0.06629155 140 TYR AAA CB +1110 C CG . TYR A 140 ? 0.47598869 0.48833022 0.41320968 0.00343410 0.03371388 -0.06347054 140 TYR AAA CG +1111 C CD1 . TYR A 140 ? 0.49312359 0.50464404 0.42646754 0.00302472 0.04762168 -0.06680483 140 TYR AAA CD1 +1112 C CD2 . TYR A 140 ? 0.47535300 0.48683113 0.41663089 -0.00084025 0.03386567 -0.05821961 140 TYR AAA CD2 +1113 C CE1 . TYR A 140 ? 0.50457835 0.51289839 0.43861136 -0.00203103 0.06148868 -0.06386939 140 TYR AAA CE1 +1114 C CE2 . TYR A 140 ? 0.49503279 0.50372308 0.43764639 -0.00510893 0.04638520 -0.05639530 140 TYR AAA CE2 +1115 C CZ . TYR A 140 ? 0.51176345 0.51826322 0.45138371 -0.00600122 0.06021238 -0.05877223 140 TYR AAA CZ +1116 O OH . TYR A 140 ? 0.57657140 0.57912099 0.51960278 -0.01115906 0.07330950 -0.05659940 140 TYR AAA OH +1117 N N . ILE A 141 ? 0.43249694 0.45941645 0.40365338 0.00009046 0.00084176 -0.06424692 141 ILE AAA N +1118 C CA . ILE A 141 ? 0.43129534 0.46271411 0.41092885 -0.00485009 -0.00234149 -0.06143378 141 ILE AAA CA +1119 C C . ILE A 141 ? 0.43614224 0.47423559 0.43177876 -0.00513771 -0.00937744 -0.06641933 141 ILE AAA C +1120 O O . ILE A 141 ? 0.41286504 0.45701703 0.41846588 -0.00795308 -0.00692109 -0.06947220 141 ILE AAA O +1121 C CB . ILE A 141 ? 0.42373553 0.45231032 0.39700434 -0.00609442 -0.00951758 -0.05454576 141 ILE AAA CB +1122 C CG1 . ILE A 141 ? 0.42990413 0.45307472 0.39094475 -0.00553179 -0.00300567 -0.05075163 141 ILE AAA CG1 +1123 C CG2 . ILE A 141 ? 0.43055633 0.46440470 0.41066337 -0.01087481 -0.01422311 -0.05214081 141 ILE AAA CG2 +1124 C CD1 . ILE A 141 ? 0.43069950 0.45205408 0.38781634 -0.00545915 -0.00983421 -0.04631801 141 ILE AAA CD1 +1125 N N . HIS A 142 ? 0.44655651 0.48308039 0.44580990 -0.00162213 -0.01895573 -0.06805523 142 HIS AAA N +1126 C CA . HIS A 142 ? 0.44350725 0.48395854 0.45794258 -0.00051097 -0.02827280 -0.07216600 142 HIS AAA CA +1127 C C . HIS A 142 ? 0.45650187 0.50443965 0.48453039 0.00087557 -0.02170970 -0.08229956 142 HIS AAA C +1128 O O . HIS A 142 ? 0.46443161 0.51800931 0.50708628 0.00082669 -0.02785132 -0.08625460 142 HIS AAA O +1129 C CB . HIS A 142 ? 0.43910438 0.47424090 0.45572621 0.00325050 -0.03946156 -0.07207640 142 HIS AAA CB +1130 C CG . HIS A 142 ? 0.43473274 0.46395224 0.44440204 0.00047742 -0.04699709 -0.06263139 142 HIS AAA CG +1131 N ND1 . HIS A 142 ? 0.44423121 0.46736404 0.45773989 0.00223793 -0.05739166 -0.06110436 142 HIS AAA ND1 +1132 C CD2 . HIS A 142 ? 0.42597044 0.45496127 0.42700100 -0.00436524 -0.04474923 -0.05505323 142 HIS AAA CD2 +1133 C CE1 . HIS A 142 ? 0.44752154 0.46699315 0.45509288 -0.00217742 -0.06034107 -0.05224499 142 HIS AAA CE1 +1134 N NE2 . HIS A 142 ? 0.43416694 0.45780578 0.43375674 -0.00602875 -0.05262210 -0.04880954 142 HIS AAA NE2 +1135 N N . SER A 143 ? 0.47104126 0.51912642 0.49425170 0.00209769 -0.00922927 -0.08662314 143 SER AAA N +1136 C CA . SER A 143 ? 0.48124349 0.53735077 0.51849997 0.00232247 0.00003305 -0.09679876 143 SER AAA CA +1137 C C . SER A 143 ? 0.48743513 0.54925811 0.53340322 -0.00305773 0.00735663 -0.09759853 143 SER AAA C +1138 O O . SER A 143 ? 0.51674139 0.58695114 0.57957375 -0.00396890 0.01449005 -0.10685889 143 SER AAA O +1139 C CB . SER A 143 ? 0.48687878 0.54065424 0.51327914 0.00447208 0.01290006 -0.10024228 143 SER AAA CB +1140 O OG . SER A 143 ? 0.48468566 0.53294599 0.49537727 0.00094205 0.02565875 -0.09374062 143 SER AAA OG +1141 N N . ALA A 144 ? 0.48596853 0.54421592 0.52265787 -0.00669233 0.00598832 -0.08936948 144 ALA AAA N +1142 C CA . ALA A 144 ? 0.49075621 0.55436432 0.53652143 -0.01152496 0.01123213 -0.09122012 144 ALA AAA CA +1143 C C . ALA A 144 ? 0.51772225 0.58634883 0.57158041 -0.01191549 -0.00296741 -0.09131592 144 ALA AAA C +1144 O O . ALA A 144 ? 0.52270126 0.59611940 0.58251476 -0.01544169 -0.00141956 -0.09322178 144 ALA AAA O +1145 C CB . ALA A 144 ? 0.48217851 0.53853208 0.51254928 -0.01482642 0.02028674 -0.08365358 144 ALA AAA CB +1146 N N . ASP A 145 ? 0.54201770 0.60871410 0.59556502 -0.00814869 -0.01682008 -0.08943577 145 ASP AAA N +1147 C CA . ASP A 145 ? 0.58107954 0.64902294 0.63642609 -0.00789672 -0.03150916 -0.08672808 145 ASP AAA CA +1148 C C . ASP A 145 ? 0.55541760 0.61951661 0.59378827 -0.01200068 -0.03160457 -0.07725856 145 ASP AAA C +1149 O O . ASP A 145 ? 0.54201627 0.61069214 0.58108824 -0.01419805 -0.03535654 -0.07773337 145 ASP AAA O +1150 C CB . ASP A 145 ? 0.64603329 0.72425747 0.72073078 -0.00741913 -0.03589049 -0.09633849 145 ASP AAA CB +1151 C CG . ASP A 145 ? 0.76161051 0.84568745 0.85750312 -0.00287695 -0.03768942 -0.10738304 145 ASP AAA CG +1152 O OD1 . ASP A 145 ? 0.84013593 0.92791110 0.94361562 -0.00377765 -0.02358214 -0.11399288 145 ASP AAA OD1 +1153 O OD2 . ASP A 145 ? 0.83111989 0.91552019 0.93552428 0.00163867 -0.05297443 -0.10921930 145 ASP AAA OD2 +1154 N N . ILE A 146 ? 0.54315525 0.59972882 0.56722635 -0.01251589 -0.02805755 -0.06997831 146 ILE AAA N +1155 C CA . ILE A 146 ? 0.54996860 0.60364825 0.56007701 -0.01609928 -0.02747870 -0.06196822 146 ILE AAA CA +1156 C C . ILE A 146 ? 0.56890643 0.61554772 0.57076579 -0.01530331 -0.03552133 -0.05432436 146 ILE AAA C +1157 O O . ILE A 146 ? 0.61455202 0.65664595 0.61702240 -0.01210796 -0.03604731 -0.05495023 146 ILE AAA O +1158 C CB . ILE A 146 ? 0.56908441 0.62086678 0.57319313 -0.01770786 -0.01442472 -0.06163998 146 ILE AAA CB +1159 C CG1 . ILE A 146 ? 0.59751827 0.65480423 0.61229616 -0.01950468 -0.00538494 -0.06898923 146 ILE AAA CG1 +1160 C CG2 . ILE A 146 ? 0.57397944 0.62385708 0.56666815 -0.02067905 -0.01404285 -0.05501729 146 ILE AAA CG2 +1161 C CD1 . ILE A 146 ? 0.63349617 0.68553960 0.64312458 -0.02032110 0.00792680 -0.06811630 146 ILE AAA CD1 +1162 N N . ILE A 147 ? 0.59247118 0.63843608 0.58683419 -0.01854415 -0.04123146 -0.04765867 147 ILE AAA N +1163 C CA . ILE A 147 ? 0.60391539 0.64335084 0.59118992 -0.01988586 -0.04603827 -0.03962225 147 ILE AAA CA +1164 C C . ILE A 147 ? 0.60628456 0.64735687 0.58471572 -0.02381935 -0.03828412 -0.03619580 147 ILE AAA C +1165 O O . ILE A 147 ? 0.64430487 0.69104350 0.61978781 -0.02646660 -0.03371446 -0.03764145 147 ILE AAA O +1166 C CB . ILE A 147 ? 0.63077593 0.66691232 0.61592400 -0.02112519 -0.05750133 -0.03365376 147 ILE AAA CB +1167 C CG1 . ILE A 147 ? 0.65781522 0.69297862 0.65460372 -0.01604344 -0.06650470 -0.03867272 147 ILE AAA CG1 +1168 C CG2 . ILE A 147 ? 0.61856067 0.64698529 0.59870166 -0.02384301 -0.06104245 -0.02488571 147 ILE AAA CG2 +1169 C CD1 . ILE A 147 ? 0.69246709 0.72213840 0.68611819 -0.01601835 -0.07958375 -0.03218803 147 ILE AAA CD1 +1170 N N . HIS A 148 ? 0.60085815 0.63767684 0.57719600 -0.02363987 -0.03734708 -0.03327665 148 HIS AAA N +1171 C CA . HIS A 148 ? 0.61403644 0.65297377 0.58532470 -0.02646235 -0.03106003 -0.03128864 148 HIS AAA CA +1172 C C . HIS A 148 ? 0.64523363 0.68622005 0.61182243 -0.03232547 -0.03316905 -0.02502550 148 HIS AAA C +1173 O O . HIS A 148 ? 0.64818650 0.69508481 0.61054009 -0.03563064 -0.02745299 -0.02539193 148 HIS AAA O +1174 C CB . HIS A 148 ? 0.61020297 0.64473009 0.58247346 -0.02314644 -0.03054971 -0.03208375 148 HIS AAA CB +1175 C CG . HIS A 148 ? 0.61417389 0.65094042 0.58400726 -0.02416014 -0.02496655 -0.03194873 148 HIS AAA CG +1176 N ND1 . HIS A 148 ? 0.61934620 0.65986699 0.58998734 -0.02904687 -0.02461562 -0.02860774 148 HIS AAA ND1 +1177 C CD2 . HIS A 148 ? 0.63283861 0.66818333 0.60012388 -0.02060405 -0.01967913 -0.03490906 148 HIS AAA CD2 +1178 C CE1 . HIS A 148 ? 0.60173720 0.64445460 0.57293761 -0.02791918 -0.01989876 -0.03098460 148 HIS AAA CE1 +1179 N NE2 . HIS A 148 ? 0.60826433 0.64680004 0.57662946 -0.02249113 -0.01758810 -0.03420329 148 HIS AAA NE2 +1180 N N . ARG A 149 ? 0.67320299 0.70864511 0.64059407 -0.03365306 -0.04081345 -0.01944457 149 ARG AAA N +1181 C CA . ARG A 149 ? 0.72235274 0.75693440 0.68299234 -0.03963859 -0.04310501 -0.01145636 149 ARG AAA CA +1182 C C . ARG A 149 ? 0.71385038 0.75024331 0.67516124 -0.04465989 -0.03773619 -0.00822137 149 ARG AAA C +1183 O O . ARG A 149 ? 0.68994522 0.72249204 0.64927769 -0.04988976 -0.03965011 -0.00066085 149 ARG AAA O +1184 C CB . ARG A 149 ? 0.76393127 0.80443120 0.71488476 -0.04173050 -0.04171152 -0.01160872 149 ARG AAA CB +1185 C CG . ARG A 149 ? 0.80435073 0.84405279 0.75742537 -0.03716910 -0.04881689 -0.01524842 149 ARG AAA CG +1186 C CD . ARG A 149 ? 0.85428160 0.90045917 0.79837602 -0.03863192 -0.04931971 -0.01683921 149 ARG AAA CD +1187 N NE . ARG A 149 ? 0.91133338 0.95949787 0.86286384 -0.03361622 -0.05530547 -0.02376902 149 ARG AAA NE +1188 C CZ . ARG A 149 ? 0.93359858 0.97644997 0.88755870 -0.03018610 -0.06691951 -0.02202099 149 ARG AAA CZ +1189 N NH1 . ARG A 149 ? 0.97122556 1.00456476 0.91708410 -0.03169048 -0.07453020 -0.01168273 149 ARG AAA NH1 +1190 N NH2 . ARG A 149 ? 0.94109607 0.98802090 0.90704280 -0.02533978 -0.07090508 -0.03092752 149 ARG AAA NH2 +1191 N N . ASP A 150 ? 0.72944826 0.77121180 0.69458508 -0.04317952 -0.03108506 -0.01384161 150 ASP AAA N +1192 C CA . ASP A 150 ? 0.80892146 0.85481268 0.77810216 -0.04738982 -0.02614139 -0.01298026 150 ASP AAA CA +1193 C C . ASP A 150 ? 0.81281972 0.85766107 0.79120165 -0.04203330 -0.02673545 -0.01863960 150 ASP AAA C +1194 O O . ASP A 150 ? 0.80218214 0.85231394 0.78274798 -0.04066136 -0.02160522 -0.02314996 150 ASP AAA O +1195 C CB . ASP A 150 ? 0.84798753 0.90358478 0.81130213 -0.05139099 -0.01767770 -0.01464443 150 ASP AAA CB +1196 C CG . ASP A 150 ? 0.89526886 0.95762241 0.86557472 -0.05581378 -0.01140951 -0.01560689 150 ASP AAA CG +1197 O OD1 . ASP A 150 ? 0.93912846 0.99967766 0.91293365 -0.06122927 -0.01195319 -0.01010369 150 ASP AAA OD1 +1198 O OD2 . ASP A 150 ? 0.90154159 0.97070521 0.87568295 -0.05387198 -0.00598986 -0.02223628 150 ASP AAA OD2 +1199 N N . LEU A 151 ? 0.78648597 0.82402921 0.77004623 -0.03844779 -0.03398822 -0.01880997 151 LEU AAA N +1200 C CA . LEU A 151 ? 0.74814963 0.78395569 0.73754722 -0.03243849 -0.03636140 -0.02452054 151 LEU AAA CA +1201 C C . LEU A 151 ? 0.71714854 0.75493050 0.71833384 -0.03601399 -0.03798851 -0.02435018 151 LEU AAA C +1202 O O . LEU A 151 ? 0.72226554 0.75653094 0.72948682 -0.04079790 -0.04150799 -0.01989611 151 LEU AAA O +1203 C CB . LEU A 151 ? 0.74083894 0.76929069 0.72997493 -0.02647382 -0.04303485 -0.02690451 151 LEU AAA CB +1204 C CG . LEU A 151 ? 0.73867422 0.76507056 0.72477311 -0.01833356 -0.04343979 -0.03344073 151 LEU AAA CG +1205 C CD1 . LEU A 151 ? 0.73165357 0.75948489 0.70816481 -0.01603892 -0.03591063 -0.03472334 151 LEU AAA CD1 +1206 C CD2 . LEU A 151 ? 0.75924307 0.77968419 0.74715853 -0.01321264 -0.05032576 -0.03703495 151 LEU AAA CD2 +1207 N N . LYS A 152 ? 0.69176066 0.73488498 0.69781703 -0.03380992 -0.03552257 -0.02935955 152 LYS AAA N +1208 C CA . LYS A 152 ? 0.68486977 0.73252040 0.70610160 -0.03720684 -0.03654367 -0.03133660 152 LYS AAA CA +1209 C C . LYS A 152 ? 0.65910220 0.70919383 0.68508363 -0.02950532 -0.03924979 -0.03934646 152 LYS AAA C +1210 O O . LYS A 152 ? 0.62956727 0.67770445 0.64479589 -0.02331611 -0.03777216 -0.04122670 152 LYS AAA O +1211 C CB . LYS A 152 ? 0.70439065 0.76001167 0.72837043 -0.04705142 -0.02790667 -0.02714565 152 LYS AAA CB +1212 C CG . LYS A 152 ? 0.72028214 0.78379416 0.73736662 -0.04725829 -0.01956568 -0.02927062 152 LYS AAA CG +1213 C CD . LYS A 152 ? 0.73736483 0.80718088 0.75014198 -0.05700161 -0.01115692 -0.02412704 152 LYS AAA CD +1214 C CE . LYS A 152 ? 0.72272587 0.80388963 0.73596674 -0.05824166 -0.00232959 -0.02940968 152 LYS AAA CE +1215 N NZ . LYS A 152 ? 0.72812855 0.80760175 0.73033464 -0.05245510 -0.00184428 -0.03210856 152 LYS AAA NZ +1216 N N . PRO A 153 ? 0.65694827 0.71048731 0.69956976 -0.02938444 -0.04397460 -0.04431518 153 PRO AAA N +1217 C CA . PRO A 153 ? 0.64989251 0.70425481 0.69635624 -0.02019469 -0.05009283 -0.05246576 153 PRO AAA CA +1218 C C . PRO A 153 ? 0.65863210 0.71668458 0.69954449 -0.01646682 -0.04509683 -0.05442385 153 PRO AAA C +1219 O O . PRO A 153 ? 0.69752437 0.75038493 0.73045409 -0.00686819 -0.05000491 -0.05780739 153 PRO AAA O +1220 C CB . PRO A 153 ? 0.64683187 0.70828748 0.71758980 -0.02378069 -0.05396090 -0.05784414 153 PRO AAA CB +1221 C CG . PRO A 153 ? 0.64549881 0.70376927 0.72200030 -0.03284258 -0.05294345 -0.05177511 153 PRO AAA CG +1222 C CD . PRO A 153 ? 0.65415710 0.71029192 0.71350759 -0.03798346 -0.04422582 -0.04250329 153 PRO AAA CD +1223 N N . SER A 154 ? 0.62580073 0.69187725 0.66993243 -0.02388528 -0.03546649 -0.05223148 154 SER AAA N +1224 C CA . SER A 154 ? 0.62901503 0.69881034 0.67042869 -0.02103383 -0.03029502 -0.05490583 154 SER AAA CA +1225 C C . SER A 154 ? 0.60299927 0.66345417 0.62437183 -0.01648791 -0.02825285 -0.05120590 154 SER AAA C +1226 O O . SER A 154 ? 0.60202378 0.66121393 0.62015897 -0.01190269 -0.02605187 -0.05340970 154 SER AAA O +1227 C CB . SER A 154 ? 0.65565479 0.73756826 0.70573139 -0.03031799 -0.02017031 -0.05509456 154 SER AAA CB +1228 O OG . SER A 154 ? 0.68144202 0.76203883 0.71860451 -0.03721582 -0.01401804 -0.04792934 154 SER AAA OG +1229 N N . ASN A 155 ? 0.59014016 0.64395458 0.60041344 -0.01782581 -0.02894926 -0.04612894 155 ASN AAA N +1230 C CA . ASN A 155 ? 0.59519666 0.64166933 0.58991611 -0.01480869 -0.02596192 -0.04343715 155 ASN AAA CA +1231 C C . ASN A 155 ? 0.53746557 0.57364768 0.52249205 -0.00635102 -0.03200400 -0.04419367 155 ASN AAA C +1232 O O . ASN A 155 ? 0.53448695 0.56444347 0.50771266 -0.00434517 -0.02904682 -0.04216414 155 ASN AAA O +1233 C CB . ASN A 155 ? 0.61678857 0.66404361 0.60669953 -0.02135690 -0.02264499 -0.03870404 155 ASN AAA CB +1234 C CG . ASN A 155 ? 0.63593680 0.69216442 0.62822658 -0.02869451 -0.01545745 -0.03783755 155 ASN AAA CG +1235 O OD1 . ASN A 155 ? 0.67889833 0.74030119 0.67537695 -0.02819796 -0.01116915 -0.04163465 155 ASN AAA OD1 +1236 N ND2 . ASN A 155 ? 0.64648718 0.70412672 0.63523209 -0.03484699 -0.01461174 -0.03327229 155 ASN AAA ND2 +1237 N N . LEU A 156 ? 0.51297033 0.54821944 0.50347376 -0.00156148 -0.04020887 -0.04799110 156 LEU AAA N +1238 C CA . LEU A 156 ? 0.52899677 0.55498576 0.50769019 0.00755045 -0.04646917 -0.04988141 156 LEU AAA CA +1239 C C . LEU A 156 ? 0.51707196 0.54132867 0.49600142 0.01526864 -0.05158727 -0.05365953 156 LEU AAA C +1240 O O . LEU A 156 ? 0.54208219 0.57458115 0.53714257 0.01320971 -0.05293131 -0.05699778 156 LEU AAA O +1241 C CB . LEU A 156 ? 0.53006589 0.55601084 0.51484460 0.00728875 -0.05412557 -0.05236974 156 LEU AAA CB +1242 C CG . LEU A 156 ? 0.52228415 0.54869848 0.50862825 0.00037530 -0.05094918 -0.04841980 156 LEU AAA CG +1243 C CD1 . LEU A 156 ? 0.53294861 0.55872858 0.53001064 -0.00039591 -0.05927700 -0.05115868 156 LEU AAA CD1 +1244 C CD2 . LEU A 156 ? 0.53508335 0.55551535 0.50594509 0.00309259 -0.04615314 -0.04651158 156 LEU AAA CD2 +1245 N N . ALA A 157 ? 0.50432163 0.51772720 0.46508747 0.02412058 -0.05390474 -0.05299447 157 ALA AAA N +1246 C CA . ALA A 157 ? 0.52391273 0.53286564 0.48163220 0.03268347 -0.05982582 -0.05522085 157 ALA AAA CA +1247 C C . ALA A 157 ? 0.56554192 0.56141460 0.49968064 0.04296517 -0.06541376 -0.05451421 157 ALA AAA C +1248 O O . ALA A 157 ? 0.57413602 0.56452924 0.49353701 0.04238027 -0.06056330 -0.05161184 157 ALA AAA O +1249 C CB . ALA A 157 ? 0.53111064 0.53883755 0.48937961 0.03101048 -0.05186364 -0.05201765 157 ALA AAA CB +1250 N N . VAL A 158 ? 0.62868261 0.61982876 0.55907047 0.05262312 -0.07542298 -0.05748954 158 VAL AAA N +1251 C CA . VAL A 158 ? 0.68819600 0.66829610 0.59593403 0.06359372 -0.08424562 -0.05852968 158 VAL AAA CA +1252 C C . VAL A 158 ? 0.73665911 0.70397896 0.62893671 0.07322538 -0.08812864 -0.05481259 158 VAL AAA C +1253 O O . VAL A 158 ? 0.73634398 0.70760226 0.64502287 0.07400551 -0.09120454 -0.05677797 158 VAL AAA O +1254 C CB . VAL A 158 ? 0.69956964 0.68800163 0.62113625 0.06689591 -0.09806906 -0.06861882 158 VAL AAA CB +1255 C CG1 . VAL A 158 ? 0.74499071 0.72457707 0.64912486 0.08093317 -0.11236230 -0.07275862 158 VAL AAA CG1 +1256 C CG2 . VAL A 158 ? 0.67977595 0.67296839 0.60496271 0.06092934 -0.09560881 -0.07078660 158 VAL AAA CG2 +1257 N N . ASN A 159 ? 0.85035110 0.80185604 0.71079063 0.08059139 -0.08768030 -0.04940053 159 ASN AAA N +1258 C CA . ASN A 159 ? 0.94014657 0.87545019 0.78021580 0.09139434 -0.09348241 -0.04446027 159 ASN AAA CA +1259 C C . ASN A 159 ? 1.00751126 0.94379163 0.84769559 0.10325964 -0.11337154 -0.05290873 159 ASN AAA C +1260 O O . ASN A 159 ? 0.99356413 0.94540572 0.85879457 0.10117561 -0.12121577 -0.06315031 159 ASN AAA O +1261 C CB . ASN A 159 ? 0.98690587 0.90375352 0.78992105 0.09450725 -0.08479558 -0.03464850 159 ASN AAA CB +1262 C CG . ASN A 159 ? 1.02454352 0.93913257 0.82792383 0.08373234 -0.06557062 -0.02694296 159 ASN AAA CG +1263 O OD1 . ASN A 159 ? 1.05005324 0.96998894 0.87439030 0.07705291 -0.05982595 -0.02600964 159 ASN AAA OD1 +1264 N ND2 . ASN A 159 ? 1.05803633 0.96548498 0.83905959 0.08217591 -0.05547333 -0.02259287 159 ASN AAA ND2 +1265 N N . GLU A 160 ? 1.12674892 1.04558802 0.93886173 0.11575957 -0.12177820 -0.04846821 160 GLU AAA N +1266 C CA . GLU A 160 ? 1.21120858 1.12832046 1.01508331 0.12912863 -0.14199816 -0.05640037 160 GLU AAA CA +1267 C C . GLU A 160 ? 1.21586275 1.13150287 0.99616897 0.13165461 -0.14310084 -0.05943055 160 GLU AAA C +1268 O O . GLU A 160 ? 1.17336583 1.09492600 0.95599985 0.13922720 -0.15888099 -0.07043925 160 GLU AAA O +1269 C CB . GLU A 160 ? 1.31503332 1.21172237 1.09341788 0.14273448 -0.15180431 -0.04950950 160 GLU AAA CB +1270 C CG . GLU A 160 ? 1.37403679 1.26255512 1.16061568 0.13966078 -0.14350311 -0.04061942 160 GLU AAA CG +1271 C CD . GLU A 160 ? 1.43189037 1.30363977 1.19251299 0.13368109 -0.12438817 -0.02578905 160 GLU AAA CD +1272 O OE1 . GLU A 160 ? 1.43140495 1.28274179 1.15231776 0.14143732 -0.12485090 -0.01679686 160 GLU AAA OE1 +1273 O OE2 . GLU A 160 ? 1.45295739 1.33228564 1.23300755 0.12110412 -0.10884080 -0.02360610 160 GLU AAA OE2 +1274 N N . ASP A 161 ? 1.21770716 1.12643027 0.97768718 0.12516199 -0.12603056 -0.05095481 161 ASP AAA N +1275 C CA . ASP A 161 ? 1.22126114 1.12744975 0.95616406 0.12737390 -0.12375921 -0.05324606 161 ASP AAA CA +1276 C C . ASP A 161 ? 1.10090709 1.02605224 0.86388540 0.11824266 -0.12156648 -0.06334663 161 ASP AAA C +1277 O O . ASP A 161 ? 1.03484964 0.96080661 0.78430545 0.11806083 -0.11775745 -0.06680738 161 ASP AAA O +1278 C CB . ASP A 161 ? 1.33341169 1.22450709 1.03786135 0.12382776 -0.10496397 -0.04014045 161 ASP AAA CB +1279 C CG . ASP A 161 ? 1.48050141 1.36353278 1.14766335 0.12943703 -0.10210282 -0.04048362 161 ASP AAA CG +1280 O OD1 . ASP A 161 ? 1.55334163 1.43923664 1.21145260 0.13903549 -0.11754616 -0.05052925 161 ASP AAA OD1 +1281 O OD2 . ASP A 161 ? 1.53936005 1.41398776 1.18763947 0.12400845 -0.08395468 -0.03161956 161 ASP AAA OD2 +1282 N N . SER A 162 ? 1.04751635 0.98720771 0.84930766 0.11063087 -0.12347307 -0.06786764 162 SER AAA N +1283 C CA . SER A 162 ? 0.96404231 0.91918492 0.79391527 0.09987348 -0.11908365 -0.07386512 162 SER AAA CA +1284 C C . SER A 162 ? 0.85415161 0.80759972 0.67631799 0.09070785 -0.10085715 -0.06677302 162 SER AAA C +1285 O O . SER A 162 ? 0.80922866 0.77092880 0.64301240 0.08500468 -0.09815478 -0.07157657 162 SER AAA O +1286 C CB . SER A 162 ? 1.01015842 0.97230160 0.84615409 0.10473133 -0.13262016 -0.08676749 162 SER AAA CB +1287 O OG . SER A 162 ? 1.04516816 1.01307809 0.89910346 0.11091307 -0.14938259 -0.09538204 162 SER AAA OG +1288 N N . GLU A 163 ? 0.81639576 0.75891864 0.62133729 0.08943096 -0.08896615 -0.05589091 163 GLU AAA N +1289 C CA . GLU A 163 ? 0.79669559 0.73909420 0.59977597 0.08006498 -0.07145909 -0.04996522 163 GLU AAA CA +1290 C C . GLU A 163 ? 0.70124120 0.65557158 0.53635675 0.06895600 -0.06641228 -0.04936254 163 GLU AAA C +1291 O O . GLU A 163 ? 0.65310144 0.60802662 0.49947205 0.06824571 -0.06808694 -0.04706206 163 GLU AAA O +1292 C CB . GLU A 163 ? 0.84502566 0.77080661 0.61949533 0.08236156 -0.06042105 -0.03916939 163 GLU AAA CB +1293 C CG . GLU A 163 ? 0.91293192 0.82732469 0.65144587 0.09095085 -0.06050965 -0.03872841 163 GLU AAA CG +1294 C CD . GLU A 163 ? 1.00564218 0.90097737 0.71348989 0.09295076 -0.04897085 -0.02632715 163 GLU AAA CD +1295 O OE1 . GLU A 163 ? 1.02334070 0.91487926 0.71473014 0.08954357 -0.03454744 -0.02353085 163 GLU AAA OE1 +1296 O OE2 . GLU A 163 ? 1.07959270 0.96355820 0.78126609 0.09781162 -0.05415490 -0.01965073 163 GLU AAA OE2 +1297 N N . LEU A 164 ? 0.65210366 0.61591852 0.50138181 0.06092713 -0.06100143 -0.05206955 164 LEU AAA N +1298 C CA . LEU A 164 ? 0.62925279 0.60467839 0.50648582 0.05107217 -0.05854206 -0.05220631 164 LEU AAA CA +1299 C C . LEU A 164 ? 0.61456925 0.58978891 0.49208120 0.04309599 -0.04384185 -0.04616887 164 LEU AAA C +1300 O O . LEU A 164 ? 0.65449035 0.62578839 0.51952696 0.04293376 -0.03632849 -0.04522056 164 LEU AAA O +1301 C CB . LEU A 164 ? 0.60741097 0.59232736 0.50174803 0.04835216 -0.06575479 -0.05942622 164 LEU AAA CB +1302 C CG . LEU A 164 ? 0.59470403 0.59027863 0.51512229 0.03797541 -0.06368497 -0.05859516 164 LEU AAA CG +1303 C CD1 . LEU A 164 ? 0.59833723 0.60062748 0.53749633 0.03703459 -0.07440358 -0.06539685 164 LEU AAA CD1 +1304 C CD2 . LEU A 164 ? 0.59185642 0.58903015 0.51336968 0.03072222 -0.05333492 -0.05482062 164 LEU AAA CD2 +1305 N N . LYS A 165 ? 0.57940286 0.55992442 0.47234178 0.03665324 -0.03983879 -0.04346652 165 LYS AAA N +1306 C CA . LYS A 165 ? 0.55818510 0.54124933 0.45614144 0.02860845 -0.02801530 -0.03990716 165 LYS AAA CA +1307 C C . LYS A 165 ? 0.51463366 0.51026851 0.43436295 0.02039346 -0.02908950 -0.04159412 165 LYS AAA C +1308 O O . LYS A 165 ? 0.48888999 0.49039698 0.42075932 0.01978074 -0.03559189 -0.04376796 165 LYS AAA O +1309 C CB . LYS A 165 ? 0.58695471 0.56270689 0.47942364 0.02856426 -0.02044564 -0.03480975 165 LYS AAA CB +1310 C CG . LYS A 165 ? 0.63830125 0.59833419 0.50692296 0.03671650 -0.01940811 -0.03060885 165 LYS AAA CG +1311 C CD . LYS A 165 ? 0.68596452 0.63670105 0.54669094 0.03362100 -0.00604841 -0.02454686 165 LYS AAA CD +1312 C CE . LYS A 165 ? 0.75867879 0.69263762 0.60269737 0.04037926 -0.00615269 -0.01819514 165 LYS AAA CE +1313 N NZ . LYS A 165 ? 0.83010507 0.75455350 0.65120769 0.05069301 -0.01516170 -0.01741885 165 LYS AAA NZ +1314 N N . ILE A 166 ? 0.50350142 0.50307316 0.42768472 0.01418599 -0.02253682 -0.04070321 166 ILE AAA N +1315 C CA . ILE A 166 ? 0.50052828 0.50985438 0.44012719 0.00623990 -0.02191960 -0.04042095 166 ILE AAA CA +1316 C C . ILE A 166 ? 0.53039998 0.54148817 0.47285149 0.00277514 -0.01476061 -0.03859095 166 ILE AAA C +1317 O O . ILE A 166 ? 0.52128905 0.52667814 0.45679569 0.00352257 -0.00741383 -0.03716493 166 ILE AAA O +1318 C CB . ILE A 166 ? 0.48364180 0.49560824 0.42621601 0.00279593 -0.02049533 -0.04106164 166 ILE AAA CB +1319 C CG1 . ILE A 166 ? 0.46904761 0.47927147 0.41138810 0.00667275 -0.02833219 -0.04435687 166 ILE AAA CG1 +1320 C CG2 . ILE A 166 ? 0.47332373 0.49339926 0.42719921 -0.00487488 -0.01999946 -0.03946396 166 ILE AAA CG2 +1321 C CD1 . ILE A 166 ? 0.46891361 0.48045447 0.41452935 0.00539752 -0.02753241 -0.04641462 166 ILE AAA CD1 +1322 N N . LEU A 167 ? 0.60397494 0.62300718 0.55759823 -0.00122861 -0.01633819 -0.03927980 167 LEU AAA N +1323 C CA . LEU A 167 ? 0.66794664 0.69065589 0.62635231 -0.00451231 -0.01015430 -0.03960867 167 LEU AAA CA +1324 C C . LEU A 167 ? 0.76150090 0.79356706 0.72625196 -0.01246944 -0.00716931 -0.03960307 167 LEU AAA C +1325 O O . LEU A 167 ? 0.77552676 0.81072813 0.74226797 -0.01534062 -0.01122904 -0.03829315 167 LEU AAA O +1326 C CB . LEU A 167 ? 0.67676079 0.70317882 0.64334917 -0.00267650 -0.01357069 -0.04208693 167 LEU AAA CB +1327 C CG . LEU A 167 ? 0.67681026 0.69621181 0.63935333 0.00586323 -0.02131622 -0.04310453 167 LEU AAA CG +1328 C CD1 . LEU A 167 ? 0.67098999 0.69689631 0.64704061 0.00716630 -0.02488351 -0.04736710 167 LEU AAA CD1 +1329 C CD2 . LEU A 167 ? 0.69760668 0.70303380 0.64424527 0.01260310 -0.01922993 -0.04018418 167 LEU AAA CD2 +1330 N N . ASP A 168 ? 0.89350724 0.92902350 0.86092979 -0.01548838 -0.00084837 -0.04125163 168 ASP AAA N +1331 C CA . ASP A 168 ? 0.96919096 1.01489127 0.94113702 -0.02230320 0.00140686 -0.04245873 168 ASP AAA CA +1332 C C . ASP A 168 ? 1.02758968 1.07486522 0.99699312 -0.02538680 -0.00224743 -0.03977478 168 ASP AAA C +1333 O O . ASP A 168 ? 1.07671690 1.12569404 1.04737425 -0.02724143 -0.00705300 -0.03708647 168 ASP AAA O +1334 C CB . ASP A 168 ? 1.04270852 1.09713340 1.02137899 -0.02542008 0.00082414 -0.04374045 168 ASP AAA CB +1335 C CG . ASP A 168 ? 1.11433244 1.17109025 1.09969318 -0.02334399 0.00434437 -0.04846783 168 ASP AAA CG +1336 O OD1 . ASP A 168 ? 1.13142347 1.19589245 1.12013233 -0.02716591 0.00950601 -0.05233865 168 ASP AAA OD1 +1337 O OD2 . ASP A 168 ? 1.18989670 1.24111032 1.17740619 -0.01746545 0.00096884 -0.04898071 168 ASP AAA OD2 +1338 N N . PHE A 169 ? 1.06077707 1.10761940 1.02878273 -0.02614984 -0.00022867 -0.04097249 169 PHE AAA N +1339 C CA . PHE A 169 ? 1.09081995 1.13931859 1.05804718 -0.02819823 -0.00500739 -0.03934618 169 PHE AAA CA +1340 C C . PHE A 169 ? 1.13691592 1.19307256 1.10253739 -0.03379931 -0.00648118 -0.03779972 169 PHE AAA C +1341 O O . PHE A 169 ? 1.18149674 1.24293995 1.14750564 -0.03630481 -0.00260064 -0.03898777 169 PHE AAA O +1342 C CB . PHE A 169 ? 1.05803311 1.10553026 1.02745473 -0.02704891 -0.00263190 -0.04285770 169 PHE AAA CB +1343 C CG . PHE A 169 ? 1.00151849 1.04122758 0.96997112 -0.02248745 0.00141490 -0.04378895 169 PHE AAA CG +1344 C CD1 . PHE A 169 ? 1.00680470 1.04229558 0.97442842 -0.02125337 0.00874481 -0.04489474 169 PHE AAA CD1 +1345 C CD2 . PHE A 169 ? 0.96168506 0.99734735 0.92891055 -0.01924982 -0.00202616 -0.04335708 169 PHE AAA CD2 +1346 C CE1 . PHE A 169 ? 1.03706968 1.06348693 0.99972957 -0.01727941 0.01315827 -0.04402785 169 PHE AAA CE1 +1347 C CE2 . PHE A 169 ? 0.95346081 0.98215711 0.91628820 -0.01514433 0.00279783 -0.04418517 169 PHE AAA CE2 +1348 C CZ . PHE A 169 ? 0.98963249 1.01319599 0.94866270 -0.01434410 0.01065968 -0.04372414 169 PHE AAA CZ +1349 N N . GLY A 170 ? 1.20046437 1.25682354 1.16362953 -0.03541980 -0.01223025 -0.03518613 170 GLY AAA N +1350 C CA . GLY A 170 ? 1.23630464 1.29833865 1.19329309 -0.04031290 -0.01376077 -0.03296635 170 GLY AAA CA +1351 C C . GLY A 170 ? 1.27039552 1.33766198 1.22681773 -0.04034293 -0.01307552 -0.03865596 170 GLY AAA C +1352 O O . GLY A 170 ? 1.21430564 1.27981889 1.17711937 -0.03713162 -0.01376475 -0.04282073 170 GLY AAA O +1353 N N . LEU A 171 ? 1.43814874 1.51269412 1.38767481 -0.04415440 -0.01130713 -0.03980261 171 LEU AAA N +1354 C CA . LEU A 171 ? 1.58356476 1.66438675 1.53256333 -0.04413453 -0.01195218 -0.04673228 171 LEU AAA CA +1355 C C . LEU A 171 ? 1.63117242 1.71074271 1.57257962 -0.04379920 -0.02216192 -0.04316030 171 LEU AAA C +1356 O O . LEU A 171 ? 1.70604348 1.78402030 1.63478363 -0.04667869 -0.02563415 -0.03546705 171 LEU AAA O +1357 C CB . LEU A 171 ? 1.60171795 1.69147611 1.54583144 -0.04757756 -0.00577934 -0.05120558 171 LEU AAA CB +1358 C CG . LEU A 171 ? 1.65787435 1.74862611 1.61072505 -0.04727314 0.00296908 -0.05500779 171 LEU AAA CG +1359 C CD1 . LEU A 171 ? 1.61487877 1.69815433 1.57934332 -0.04294759 0.00484446 -0.05716714 171 LEU AAA CD1 +1360 C CD2 . LEU A 171 ? 1.67021215 1.76044774 1.62060153 -0.04955284 0.00524824 -0.04888000 171 LEU AAA CD2 +1361 N N . ALA A 172 ? 1.57070577 1.65041065 1.52083468 -0.04024427 -0.02687921 -0.04868187 172 ALA AAA N +1362 C CA . ALA A 172 ? 1.53980398 1.61703289 1.48687828 -0.03800048 -0.03860570 -0.04618068 172 ALA AAA CA +1363 C C . ALA A 172 ? 1.55619311 1.63874316 1.48798192 -0.03971993 -0.04408379 -0.04619736 172 ALA AAA C +1364 O O . ALA A 172 ? 1.55688369 1.64693844 1.49348056 -0.03807661 -0.04639591 -0.05602887 172 ALA AAA O +1365 C CB . ALA A 172 ? 1.51054811 1.58893609 1.47473824 -0.03375730 -0.04101031 -0.05441135 172 ALA AAA CB +1469 N N . ARG A 186 ? 1.22668302 1.29875231 1.23343146 -0.10981177 0.02057248 0.01476036 186 ARG AAA N +1470 C CA . ARG A 186 ? 1.24256039 1.29722714 1.24224305 -0.10512020 0.00745471 0.02207353 186 ARG AAA CA +1471 C C . ARG A 186 ? 1.18821120 1.23883235 1.21240497 -0.10076594 -0.00111328 0.01608602 186 ARG AAA C +1472 O O . ARG A 186 ? 1.25302410 1.31279171 1.29050159 -0.09465632 -0.00212457 0.00441695 186 ARG AAA O +1473 C CB . ARG A 186 ? 1.38228285 1.42486906 1.36565602 -0.11390370 0.00920884 0.03775066 186 ARG AAA CB +1474 C CG . ARG A 186 ? 1.50063491 1.54777253 1.45642364 -0.11741495 0.01683242 0.04280369 186 ARG AAA CG +1475 C CD . ARG A 186 ? 1.59424043 1.63529277 1.53669751 -0.12992398 0.02593606 0.05697598 186 ARG AAA CD +1476 N NE . ARG A 186 ? 1.61289978 1.66483808 1.57421267 -0.13975756 0.03996947 0.05398727 186 ARG AAA NE +1477 C CZ . ARG A 186 ? 1.58633757 1.65425956 1.54282248 -0.14615613 0.05529557 0.04992577 186 ARG AAA CZ +1478 N NH1 . ARG A 186 ? 1.56463945 1.64253175 1.54293990 -0.15524790 0.06765936 0.04649181 186 ARG AAA NH1 +1479 N NH2 . ARG A 186 ? 1.56874776 1.64375019 1.50089467 -0.14343899 0.05829827 0.04780683 186 ARG AAA NH2 +1480 N N . TRP A 187 ? 1.07327998 1.10955906 1.10266328 -0.10321933 -0.00815464 0.02367231 187 TRP AAA N +1481 C CA . TRP A 187 ? 1.02043045 1.05256689 1.07445538 -0.10071713 -0.01611762 0.01784728 187 TRP AAA CA +1482 C C . TRP A 187 ? 0.96124685 0.98330081 1.01213610 -0.08952066 -0.03014762 0.01473781 187 TRP AAA C +1483 O O . TRP A 187 ? 0.98638105 0.99806559 1.05026734 -0.08884399 -0.03862671 0.01518734 187 TRP AAA O +1484 C CB . TRP A 187 ? 1.02748001 1.07449508 1.10334218 -0.09879455 -0.01308502 0.00435893 187 TRP AAA CB +1485 C CG . TRP A 187 ? 1.06032598 1.11811817 1.15081203 -0.11027436 -0.00020996 0.00439223 187 TRP AAA CG +1486 C CD1 . TRP A 187 ? 1.09167469 1.14866400 1.17291212 -0.12257974 0.01179370 0.01558422 187 TRP AAA CD1 +1487 C CD2 . TRP A 187 ? 1.02729321 1.09897447 1.14530635 -0.11045389 0.00220981 -0.00814590 187 TRP AAA CD2 +1488 N NE1 . TRP A 187 ? 1.07075155 1.14119565 1.17279077 -0.13122290 0.02335137 0.01054278 187 TRP AAA NE1 +1489 C CE2 . TRP A 187 ? 1.05995190 1.14015365 1.18681312 -0.12380274 0.01711912 -0.00462712 187 TRP AAA CE2 +1490 C CE3 . TRP A 187 ? 0.98195004 1.05969119 1.11725020 -0.10031407 -0.00705688 -0.02216917 187 TRP AAA CE3 +1491 C CZ2 . TRP A 187 ? 1.03520107 1.13128352 1.19174647 -0.12737733 0.02305473 -0.01603984 187 TRP AAA CZ2 +1492 C CZ3 . TRP A 187 ? 1.01282585 1.10499811 1.17558634 -0.10287377 -0.00316187 -0.03290205 187 TRP AAA CZ3 +1493 C CH2 . TRP A 187 ? 1.02233922 1.12434399 1.19768834 -0.11631140 0.01175397 -0.03053871 187 TRP AAA CH2 +1494 N N . TYR A 188 ? 0.90981925 0.93553686 0.94564348 -0.08101451 -0.03191502 0.01043766 188 TYR AAA N +1495 C CA . TYR A 188 ? 0.88018811 0.89973390 0.91484976 -0.07024126 -0.04270495 0.00489947 188 TYR AAA CA +1496 C C . TYR A 188 ? 0.85693330 0.86924773 0.87314022 -0.06776495 -0.04619575 0.01127839 188 TYR AAA C +1497 O O . TYR A 188 ? 0.78446001 0.79292321 0.79919463 -0.05932950 -0.05355722 0.00651362 188 TYR AAA O +1498 C CB . TYR A 188 ? 0.82286984 0.85190654 0.85909986 -0.06167570 -0.04230696 -0.00683616 188 TYR AAA CB +1499 C CG . TYR A 188 ? 0.76501805 0.80271780 0.81924385 -0.06284846 -0.04007806 -0.01423440 188 TYR AAA CG +1500 C CD1 . TYR A 188 ? 0.74991494 0.79898405 0.80706698 -0.06894258 -0.02975996 -0.01462867 188 TYR AAA CD1 +1501 C CD2 . TYR A 188 ? 0.76910794 0.80454797 0.83896708 -0.05766980 -0.04881869 -0.02210332 188 TYR AAA CD2 +1502 C CE1 . TYR A 188 ? 0.73959625 0.79798973 0.81683493 -0.06968864 -0.02832055 -0.02277393 188 TYR AAA CE1 +1503 C CE2 . TYR A 188 ? 0.77307516 0.81723547 0.86156261 -0.05806987 -0.04852881 -0.03014599 188 TYR AAA CE2 +1504 C CZ . TYR A 188 ? 0.76935148 0.82520330 0.86278027 -0.06412309 -0.03831323 -0.03048036 188 TYR AAA CZ +1505 O OH . TYR A 188 ? 0.77124739 0.83726370 0.88644785 -0.06425042 -0.03834996 -0.03974685 188 TYR AAA OH +1506 N N . ARG A 189 ? 0.90840542 0.91943526 0.91072166 -0.07492513 -0.04100693 0.02133049 189 ARG AAA N +1507 C CA . ARG A 189 ? 0.95406222 0.95867848 0.93923414 -0.07233792 -0.04588859 0.02703534 189 ARG AAA CA +1508 C C . ARG A 189 ? 0.94181621 0.92981589 0.93017352 -0.07365073 -0.05554065 0.03587092 189 ARG AAA C +1509 O O . ARG A 189 ? 1.00235295 0.98360920 0.99761307 -0.08156964 -0.05361090 0.04334953 189 ARG AAA O +1510 C CB . ARG A 189 ? 1.02352822 1.03428745 0.98934907 -0.07803524 -0.03742933 0.03278727 189 ARG AAA CB +1511 C CG . ARG A 189 ? 1.08124304 1.10671461 1.04300869 -0.07459930 -0.03036257 0.02300129 189 ARG AAA CG +1512 C CD . ARG A 189 ? 1.12883961 1.15888214 1.07000709 -0.07637428 -0.02676616 0.02583421 189 ARG AAA CD +1513 N NE . ARG A 189 ? 1.22691762 1.25676012 1.15613592 -0.08619870 -0.01955701 0.03548160 189 ARG AAA NE +1514 C CZ . ARG A 189 ? 1.29089582 1.32559764 1.19956565 -0.08909210 -0.01503321 0.03820510 189 ARG AAA CZ +1515 N NH1 . ARG A 189 ? 1.28548980 1.32605588 1.18619168 -0.08287604 -0.01785265 0.03112987 189 ARG AAA NH1 +1516 N NH2 . ARG A 189 ? 1.30635583 1.34010518 1.20244193 -0.09849474 -0.00728515 0.04762281 189 ARG AAA NH2 +1517 N N . ALA A 190 ? 0.91581547 0.89725983 0.90103483 -0.06591382 -0.06568552 0.03442943 190 ALA AAA N +1518 C CA . ALA A 190 ? 0.91093022 0.87586862 0.90083587 -0.06499620 -0.07698884 0.04125771 190 ALA AAA CA +1519 C C . ALA A 190 ? 0.91130459 0.86632431 0.88364023 -0.07223003 -0.07674474 0.05699966 190 ALA AAA C +1520 O O . ALA A 190 ? 0.89589071 0.85800064 0.84916735 -0.07448195 -0.07075205 0.06000143 190 ALA AAA O +1521 C CB . ALA A 190 ? 0.90453768 0.86812943 0.89718229 -0.05429356 -0.08690507 0.03340203 190 ALA AAA CB +1522 N N . PRO A 191 ? 0.95483565 0.89219302 0.93193519 -0.07599653 -0.08340588 0.06766174 191 PRO AAA N +1523 C CA . PRO A 191 ? 0.99788022 0.92302108 0.95517242 -0.08361170 -0.08245675 0.08495462 191 PRO AAA CA +1524 C C . PRO A 191 ? 1.03668261 0.95895487 0.97188485 -0.07756542 -0.09063136 0.08874540 191 PRO AAA C +1525 O O . PRO A 191 ? 1.06053090 0.98180747 0.97124577 -0.08271270 -0.08604218 0.09889089 191 PRO AAA O +1526 C CB . PRO A 191 ? 1.02926886 0.93358779 1.00098205 -0.08693207 -0.09021298 0.09396906 191 PRO AAA CB +1527 C CG . PRO A 191 ? 1.00838602 0.91350418 1.00509942 -0.07710095 -0.10030428 0.07944487 191 PRO AAA CG +1528 C CD . PRO A 191 ? 0.98192096 0.90906096 0.98278761 -0.07296304 -0.09238186 0.06365770 191 PRO AAA CD +1529 N N . GLU A 192 ? 1.04702055 0.96951473 0.99136937 -0.06645232 -0.10242277 0.07915902 192 GLU AAA N +1530 C CA . GLU A 192 ? 1.04930544 0.96871281 0.97876358 -0.05962674 -0.11296273 0.08093029 192 GLU AAA CA +1531 C C . GLU A 192 ? 1.04107392 0.97736520 0.95210135 -0.05990525 -0.10479760 0.07637629 192 GLU AAA C +1532 O O . GLU A 192 ? 1.06435204 0.99893057 0.95883167 -0.05611968 -0.11235981 0.07921952 192 GLU AAA O +1533 C CB . GLU A 192 ? 1.04436719 0.96349025 0.99270809 -0.04799949 -0.12558717 0.06888837 192 GLU AAA CB +1534 C CG . GLU A 192 ? 1.00929868 0.94669294 0.97217000 -0.04333925 -0.11859046 0.05127430 192 GLU AAA CG +1535 C CD . GLU A 192 ? 0.99052179 0.92632997 0.97629333 -0.04204411 -0.11829154 0.04382804 192 GLU AAA CD +1536 O OE1 . GLU A 192 ? 1.00168359 0.92887568 0.99249196 -0.04894603 -0.11589617 0.05118649 192 GLU AAA OE1 +1537 O OE2 . GLU A 192 ? 0.95242584 0.89601582 0.95103133 -0.03430803 -0.12007949 0.03009802 192 GLU AAA OE2 +1538 N N . ILE A 193 ? 1.01659405 0.96896005 0.93174845 -0.06356501 -0.09075505 0.06829369 193 ILE AAA N +1539 C CA . ILE A 193 ? 1.05144095 1.01892960 0.95056635 -0.06477959 -0.08221319 0.06399804 193 ILE AAA CA +1540 C C . ILE A 193 ? 1.09048176 1.05702567 0.97054821 -0.07559615 -0.07153190 0.07568251 193 ILE AAA C +1541 O O . ILE A 193 ? 1.13078570 1.10210824 0.98826039 -0.07698489 -0.06921360 0.07826069 193 ILE AAA O +1542 C CB . ILE A 193 ? 1.02054346 1.00522351 0.93378025 -0.06151792 -0.07388015 0.04830889 193 ILE AAA CB +1543 C CG1 . ILE A 193 ? 1.06140065 1.05410373 0.98022264 -0.06873046 -0.06002859 0.04711829 193 ILE AAA CG1 +1544 C CG2 . ILE A 193 ? 1.00580978 0.98903072 0.93953276 -0.05295896 -0.08155877 0.03855583 193 ILE AAA CG2 +1545 C CD1 . ILE A 193 ? 1.07075047 1.07479095 0.97291011 -0.07457837 -0.04862953 0.04782668 193 ILE AAA CD1 +1546 N N . MET A 194 ? 1.10837531 1.06920409 0.99816179 -0.08336534 -0.06489298 0.08194721 194 MET AAA N +1547 C CA . MET A 194 ? 1.18598199 1.14745331 1.06164002 -0.09494603 -0.05189599 0.09201469 194 MET AAA CA +1548 C C . MET A 194 ? 1.28245354 1.22787321 1.12981653 -0.09819200 -0.05718396 0.10910981 194 MET AAA C +1549 O O . MET A 194 ? 1.27806330 1.22732365 1.10232651 -0.10545545 -0.04693502 0.11585134 194 MET AAA O +1550 C CB . MET A 194 ? 1.18721008 1.14510083 1.08423483 -0.10269143 -0.04479698 0.09447101 194 MET AAA CB +1551 C CG . MET A 194 ? 1.18202519 1.15951371 1.09459603 -0.10522376 -0.03175188 0.08185867 194 MET AAA CG +1552 S SD . MET A 194 ? 1.19165993 1.16750693 1.12841725 -0.11640833 -0.02187191 0.08481862 194 MET AAA SD +1553 C CE . MET A 194 ? 1.17199492 1.12373459 1.12233138 -0.11403517 -0.03740493 0.09278674 194 MET AAA CE +1554 N N . LEU A 195 ? 1.33172464 1.25888944 1.18026531 -0.09241097 -0.07336105 0.11584183 195 LEU AAA N +1555 C CA . LEU A 195 ? 1.41526783 1.32309568 1.23702097 -0.09435648 -0.08105943 0.13370219 195 LEU AAA CA +1556 C C . LEU A 195 ? 1.44165993 1.34855330 1.24924457 -0.08288981 -0.09705441 0.13030063 195 LEU AAA C +1557 O O . LEU A 195 ? 1.47010207 1.36135578 1.25243878 -0.08220608 -0.10626410 0.14407808 195 LEU AAA O +1558 C CB . LEU A 195 ? 1.49866378 1.38306451 1.33427417 -0.09709449 -0.08835015 0.14565013 195 LEU AAA CB +1559 C CG . LEU A 195 ? 1.57154393 1.45322299 1.42001498 -0.11013547 -0.07345073 0.15196756 195 LEU AAA CG +1560 C CD1 . LEU A 195 ? 1.61209393 1.50508690 1.43874097 -0.12125038 -0.05429070 0.15705171 195 LEU AAA CD1 +1561 C CD2 . LEU A 195 ? 1.54142725 1.43549418 1.42680466 -0.10800471 -0.07062136 0.13539957 195 LEU AAA CD2 +1562 N N . ASN A 196 ? 1.43962049 1.36282945 1.26336861 -0.07402458 -0.10036083 0.11213174 196 ASN AAA N +1563 C CA . ASN A 196 ? 1.43849635 1.36421180 1.25571036 -0.06324613 -0.11475464 0.10547651 196 ASN AAA CA +1564 C C . ASN A 196 ? 1.43557119 1.33884788 1.25244272 -0.05718243 -0.13403468 0.11552424 196 ASN AAA C +1565 O O . ASN A 196 ? 1.47397065 1.36451459 1.26378071 -0.05656856 -0.14279605 0.12820734 196 ASN AAA O +1566 C CB . ASN A 196 ? 1.45787299 1.39314842 1.24452281 -0.06448099 -0.11122480 0.10597786 196 ASN AAA CB +1567 C CG . ASN A 196 ? 1.46015012 1.41903079 1.25227058 -0.06746437 -0.09524627 0.09182074 196 ASN AAA CG +1568 O OD1 . ASN A 196 ? 1.43107164 1.40387940 1.22762454 -0.06094274 -0.09806097 0.07779437 196 ASN AAA OD1 +1569 N ND2 . ASN A 196 ? 1.48373985 1.44704461 1.27828264 -0.07719781 -0.07875072 0.09472965 196 ASN AAA ND2 +1570 N N . TRP A 197 ? 1.42666554 1.32519162 1.27339149 -0.05198467 -0.14114481 0.10901491 197 TRP AAA N +1571 C CA . TRP A 197 ? 1.51134133 1.38756871 1.36439240 -0.04662612 -0.15867707 0.11755022 197 TRP AAA CA +1572 C C . TRP A 197 ? 1.59909797 1.47851372 1.45918751 -0.03332938 -0.17617537 0.10690004 197 TRP AAA C +1573 O O . TRP A 197 ? 1.67733407 1.54166722 1.52230716 -0.02831006 -0.19201928 0.11647716 197 TRP AAA O +1574 C CB . TRP A 197 ? 1.48146641 1.35068393 1.36446297 -0.04842841 -0.15699035 0.11522674 197 TRP AAA CB +1575 C CG . TRP A 197 ? 1.52936554 1.38617456 1.40696907 -0.06094030 -0.14639376 0.13036263 197 TRP AAA CG +1576 C CD1 . TRP A 197 ? 1.59685433 1.44331622 1.44489622 -0.07013309 -0.14029886 0.14849624 197 TRP AAA CD1 +1577 C CD2 . TRP A 197 ? 1.54741812 1.40168405 1.45102024 -0.06608685 -0.13987300 0.12778515 197 TRP AAA CD2 +1578 N NE1 . TRP A 197 ? 1.62143195 1.45913839 1.47748697 -0.08141717 -0.12938431 0.15766002 197 TRP AAA NE1 +1579 C CE2 . TRP A 197 ? 1.58713543 1.42972660 1.47830725 -0.07897401 -0.12967639 0.14468861 197 TRP AAA CE2 +1580 C CE3 . TRP A 197 ? 1.54970086 1.41069090 1.48525238 -0.06105900 -0.14160502 0.11232907 197 TRP AAA CE3 +1581 C CZ2 . TRP A 197 ? 1.59116685 1.42938840 1.50462151 -0.08700568 -0.12187413 0.14560987 197 TRP AAA CZ2 +1582 C CZ3 . TRP A 197 ? 1.57631946 1.43265593 1.53095114 -0.06806944 -0.13513052 0.11314023 197 TRP AAA CZ3 +1583 C CH2 . TRP A 197 ? 1.58519208 1.43057716 1.53075933 -0.08091446 -0.12575202 0.12915033 197 TRP AAA CH2 +1584 N N . MET A 198 ? 1.62552500 1.52411270 1.50906885 -0.02767976 -0.17327027 0.08718498 198 MET AAA N +1585 C CA . MET A 198 ? 1.67154837 1.57507610 1.57022667 -0.01562381 -0.18810409 0.07440946 198 MET AAA CA +1586 C C . MET A 198 ? 1.64582753 1.57470369 1.55857861 -0.01355458 -0.17754546 0.05487152 198 MET AAA C +1587 O O . MET A 198 ? 1.61643767 1.55774260 1.51546621 -0.01959987 -0.16399032 0.05369132 198 MET AAA O +1588 C CB . MET A 198 ? 1.69195008 1.58159208 1.61662316 -0.00930836 -0.20066901 0.07275157 198 MET AAA CB +1589 C CG . MET A 198 ? 1.68723416 1.57521975 1.63073397 -0.01469842 -0.18992861 0.07100718 198 MET AAA CG +1590 S SD . MET A 198 ? 1.58475482 1.49730349 1.55476451 -0.01124486 -0.17810789 0.04743009 198 MET AAA SD +1591 C CE . MET A 198 ? 1.52438414 1.43686211 1.49530983 -0.02213694 -0.16112371 0.05210304 198 MET AAA CE +1592 N N . HIS A 199 ? 1.63109946 1.56708968 1.57135296 -0.00517671 -0.18334821 0.03960197 199 HIS AAA N +1593 C CA . HIS A 199 ? 1.60378718 1.56158185 1.55825162 -0.00298078 -0.17388442 0.02173643 199 HIS AAA CA +1594 C C . HIS A 199 ? 1.53648639 1.49985349 1.50543702 -0.00678768 -0.15915692 0.01597620 199 HIS AAA C +1595 O O . HIS A 199 ? 1.54281402 1.50296605 1.53267109 -0.00238347 -0.16270596 0.00964573 199 HIS AAA O +1596 C CB . HIS A 199 ? 1.60530841 1.56880200 1.58077741 0.00773369 -0.18728003 0.00805650 199 HIS AAA CB +1597 C CG . HIS A 199 ? 1.67089546 1.62631738 1.63417757 0.01343713 -0.20600343 0.01365913 199 HIS AAA CG +1598 N ND1 . HIS A 199 ? 1.68928361 1.63241184 1.66572297 0.02226293 -0.22522727 0.01393052 199 HIS AAA ND1 +1599 C CD2 . HIS A 199 ? 1.67011797 1.62771928 1.60898161 0.01247228 -0.20962895 0.01849141 199 HIS AAA CD2 +1600 C CE1 . HIS A 199 ? 1.65629923 1.59352970 1.61576319 0.02676086 -0.24068967 0.01967357 199 HIS AAA CE1 +1601 N NE2 . HIS A 199 ? 1.67526078 1.62145364 1.61071265 0.02085684 -0.23137586 0.02235314 199 HIS AAA NE2 +1602 N N . TYR A 200 ? 1.42383039 1.39571404 1.38133049 -0.01433841 -0.14338745 0.01741457 200 TYR AAA N +1603 C CA . TYR A 200 ? 1.34547341 1.32179797 1.31300366 -0.01776623 -0.13049717 0.01319664 200 TYR AAA CA +1604 C C . TYR A 200 ? 1.19118476 1.18056297 1.17754197 -0.01215007 -0.12582751 -0.00348161 200 TYR AAA C +1605 O O . TYR A 200 ? 1.22552490 1.22731137 1.21092653 -0.01130678 -0.12095872 -0.01121183 200 TYR AAA O +1606 C CB . TYR A 200 ? 1.40550780 1.38757169 1.35689831 -0.02650898 -0.11628388 0.01868425 200 TYR AAA CB +1607 C CG . TYR A 200 ? 1.47650468 1.46751142 1.41045034 -0.02839289 -0.11344209 0.01873328 200 TYR AAA CG +1608 C CD1 . TYR A 200 ? 1.48835349 1.49360585 1.42880988 -0.02477475 -0.11001839 0.00572635 200 TYR AAA CD1 +1609 C CD2 . TYR A 200 ? 1.53286684 1.51783335 1.44364822 -0.03403336 -0.11390419 0.03143308 200 TYR AAA CD2 +1610 C CE1 . TYR A 200 ? 1.52358961 1.53735375 1.45001125 -0.02621705 -0.10835853 0.00401115 200 TYR AAA CE1 +1611 C CE2 . TYR A 200 ? 1.53878975 1.53259170 1.43215621 -0.03521531 -0.11185695 0.03006987 200 TYR AAA CE2 +1612 C CZ . TYR A 200 ? 1.53199005 1.54049563 1.43420196 -0.03101033 -0.10976502 0.01562537 200 TYR AAA CZ +1613 O OH . TYR A 200 ? 1.51863837 1.53632784 1.40564930 -0.03190624 -0.10853094 0.01246984 200 TYR AAA OH +1614 N N . ASN A 201 ? 1.01288211 0.99903595 1.01616299 -0.00868012 -0.12681544 -0.00912328 201 ASN AAA N +1615 C CA . ASN A 201 ? 0.89964610 0.89679891 0.91872555 -0.00384960 -0.12073851 -0.02410348 201 ASN AAA CA +1616 C C . ASN A 201 ? 0.81753021 0.81915396 0.83292568 -0.00770203 -0.10666813 -0.02563532 201 ASN AAA C +1617 O O . ASN A 201 ? 0.80590636 0.80415285 0.80954349 -0.01383229 -0.10228568 -0.01659313 201 ASN AAA O +1618 C CB . ASN A 201 ? 0.89544916 0.88782293 0.93464446 0.00367409 -0.13115185 -0.03161236 201 ASN AAA CB +1619 C CG . ASN A 201 ? 0.90755928 0.88941276 0.95258868 0.00343634 -0.13328317 -0.02904283 201 ASN AAA CG +1620 O OD1 . ASN A 201 ? 0.93473053 0.91400456 0.97050327 -0.00237221 -0.12617916 -0.02260173 201 ASN AAA OD1 +1621 N ND2 . ASN A 201 ? 0.90966260 0.88616419 0.97255778 0.01004211 -0.14350754 -0.03558353 201 ASN AAA ND2 +1622 N N . GLN A 202 ? 0.74232596 0.75130945 0.76784122 -0.00382896 -0.09985225 -0.03725639 202 GLN AAA N +1623 C CA . GLN A 202 ? 0.69301128 0.70660400 0.71281946 -0.00600356 -0.08705945 -0.03954035 202 GLN AAA CA +1624 C C . GLN A 202 ? 0.66191310 0.66738701 0.68095297 -0.00746538 -0.08876596 -0.03506096 202 GLN AAA C +1625 O O . GLN A 202 ? 0.60765022 0.61543226 0.61981618 -0.00998968 -0.08060785 -0.03422476 202 GLN AAA O +1626 C CB . GLN A 202 ? 0.67525673 0.69695711 0.70338440 -0.00137133 -0.07947165 -0.05202962 202 GLN AAA CB +1627 C CG . GLN A 202 ? 0.67292148 0.70439208 0.69922543 -0.00311378 -0.07091680 -0.05573405 202 GLN AAA CG +1628 C CD . GLN A 202 ? 0.68590838 0.72533530 0.72397053 0.00049917 -0.06383537 -0.06780834 202 GLN AAA CD +1629 O OE1 . GLN A 202 ? 0.67833823 0.72504354 0.71700227 -0.00164132 -0.05513523 -0.07132019 202 GLN AAA OE1 +1630 N NE2 . GLN A 202 ? 0.66831005 0.70679224 0.71705174 0.00561523 -0.06663062 -0.07501138 202 GLN AAA NE2 +1631 N N . THR A 203 ? 0.65229416 0.64787698 0.67985666 -0.00587208 -0.10014214 -0.03236981 203 THR AAA N +1632 C CA . THR A 203 ? 0.64938223 0.63723123 0.68117750 -0.00706613 -0.10284984 -0.03020691 203 THR AAA CA +1633 C C . THR A 203 ? 0.64144945 0.62610281 0.66353387 -0.01535171 -0.09931366 -0.01872993 203 THR AAA C +1634 O O . THR A 203 ? 0.63502663 0.61574942 0.66202217 -0.01738795 -0.09950992 -0.01794191 203 THR AAA O +1635 C CB . THR A 203 ? 0.68074155 0.65756971 0.72692752 -0.00339994 -0.11629540 -0.03066624 203 THR AAA CB +1636 O OG1 . THR A 203 ? 0.69444728 0.66384029 0.73637593 -0.00586538 -0.12406313 -0.02014776 203 THR AAA OG1 +1637 C CG2 . THR A 203 ? 0.68994814 0.67136347 0.74947977 0.00517143 -0.11895069 -0.04484107 203 THR AAA CG2 +1638 N N . VAL A 204 ? 0.64223897 0.62965345 0.65173161 -0.02019391 -0.09577724 -0.01111091 204 VAL AAA N +1639 C CA . VAL A 204 ? 0.65609157 0.64343596 0.65632486 -0.02830694 -0.08960677 -0.00208869 204 VAL AAA CA +1640 C C . VAL A 204 ? 0.63595212 0.63126600 0.63726866 -0.02850493 -0.08026095 -0.00822624 204 VAL AAA C +1641 O O . VAL A 204 ? 0.65037972 0.64464140 0.65367430 -0.03345608 -0.07753071 -0.00454282 204 VAL AAA O +1642 C CB . VAL A 204 ? 0.68712342 0.67836726 0.67176735 -0.03257559 -0.08631517 0.00459610 204 VAL AAA CB +1643 C CG1 . VAL A 204 ? 0.70991647 0.69112170 0.69051939 -0.03203427 -0.09757231 0.01237068 204 VAL AAA CG1 +1644 C CG2 . VAL A 204 ? 0.67591542 0.67943138 0.65675491 -0.02951909 -0.07946911 -0.00397305 204 VAL AAA CG2 +1645 N N . ASP A 205 ? 0.61307126 0.61585546 0.61367732 -0.02308264 -0.07553688 -0.01751828 205 ASP AAA N +1646 C CA . ASP A 205 ? 0.57604605 0.58387899 0.57595384 -0.02123007 -0.06864069 -0.02335704 205 ASP AAA CA +1647 C C . ASP A 205 ? 0.57924145 0.58189732 0.58907574 -0.01830148 -0.07435033 -0.02740461 205 ASP AAA C +1648 O O . ASP A 205 ? 0.57342476 0.57812423 0.58405656 -0.01897499 -0.07178256 -0.02896063 205 ASP AAA O +1649 C CB . ASP A 205 ? 0.56715494 0.58078527 0.56325758 -0.01595536 -0.06268828 -0.03122277 205 ASP AAA CB +1650 C CG . ASP A 205 ? 0.53907728 0.55940968 0.52702856 -0.01903088 -0.05496036 -0.02953186 205 ASP AAA CG +1651 O OD1 . ASP A 205 ? 0.55240297 0.57459605 0.53554076 -0.02460147 -0.05251961 -0.02365238 205 ASP AAA OD1 +1652 O OD2 . ASP A 205 ? 0.49912119 0.52321869 0.48691928 -0.01611273 -0.05096190 -0.03493622 205 ASP AAA OD2 +1653 N N . ILE A 206 ? 0.57135212 0.56787914 0.59023505 -0.01439827 -0.08288872 -0.03052592 206 ILE AAA N +1654 C CA . ILE A 206 ? 0.58561254 0.57742357 0.61540663 -0.01089106 -0.08934119 -0.03653196 206 ILE AAA CA +1655 C C . ILE A 206 ? 0.58939809 0.57565582 0.62696302 -0.01770714 -0.09262757 -0.02948928 206 ILE AAA C +1656 O O . ILE A 206 ? 0.64057809 0.62676907 0.68597704 -0.01672355 -0.09469195 -0.03457347 206 ILE AAA O +1657 C CB . ILE A 206 ? 0.58937889 0.57634491 0.62935102 -0.00488744 -0.09775013 -0.04289082 206 ILE AAA CB +1658 C CG1 . ILE A 206 ? 0.56971467 0.56400782 0.60470444 0.00132207 -0.09242390 -0.05166038 206 ILE AAA CG1 +1659 C CG2 . ILE A 206 ? 0.58903134 0.57055616 0.64200705 -0.00171518 -0.10555720 -0.04972358 206 ILE AAA CG2 +1660 C CD1 . ILE A 206 ? 0.56105733 0.56011808 0.58915305 0.00629350 -0.08651197 -0.06055981 206 ILE AAA CD1 +1661 N N . TRP A 207 ? 0.58955741 0.57118887 0.62486124 -0.02466434 -0.09301478 -0.01813893 207 TRP AAA N +1662 C CA . TRP A 207 ? 0.60490370 0.58054888 0.64750302 -0.03270297 -0.09399126 -0.01014239 207 TRP AAA CA +1663 C C . TRP A 207 ? 0.58877498 0.57360315 0.63135749 -0.03621826 -0.08580370 -0.01219838 207 TRP AAA C +1664 O O . TRP A 207 ? 0.55620420 0.53927952 0.61226970 -0.03978102 -0.08737554 -0.01305080 207 TRP AAA O +1665 C CB . TRP A 207 ? 0.62429971 0.59330249 0.65831244 -0.03967227 -0.09389719 0.00368108 207 TRP AAA CB +1666 C CG . TRP A 207 ? 0.64221275 0.60725033 0.67989546 -0.04991683 -0.08996844 0.01307933 207 TRP AAA CG +1667 C CD1 . TRP A 207 ? 0.63338393 0.60774773 0.66600800 -0.05656987 -0.07909094 0.01553257 207 TRP AAA CD1 +1668 C CD2 . TRP A 207 ? 0.66014069 0.61112761 0.71062833 -0.05494978 -0.09609161 0.02001959 207 TRP AAA CD2 +1669 N NE1 . TRP A 207 ? 0.64455563 0.61283481 0.68561685 -0.06600033 -0.07688422 0.02357815 207 TRP AAA NE1 +1670 C CE2 . TRP A 207 ? 0.66394770 0.61696577 0.71573627 -0.06557936 -0.08704160 0.02719143 207 TRP AAA CE2 +1671 C CE3 . TRP A 207 ? 0.68102992 0.61753500 0.74326068 -0.05172127 -0.10804278 0.02073321 207 TRP AAA CE3 +1672 C CZ2 . TRP A 207 ? 0.68321544 0.62362957 0.74712664 -0.07395746 -0.08856598 0.03600444 207 TRP AAA CZ2 +1673 C CZ3 . TRP A 207 ? 0.70244229 0.62518597 0.77670085 -0.05929137 -0.11092710 0.02951367 207 TRP AAA CZ3 +1674 C CH2 . TRP A 207 ? 0.70351738 0.62793022 0.77836496 -0.07072406 -0.10079872 0.03751443 207 TRP AAA CH2 +1675 N N . SER A 208 ? 0.57738435 0.57197487 0.60698497 -0.03512510 -0.07753798 -0.01360871 208 SER AAA N +1676 C CA . SER A 208 ? 0.57639277 0.58013898 0.60592318 -0.03674206 -0.07040668 -0.01668734 208 SER AAA CA +1677 C C . SER A 208 ? 0.55780649 0.56302834 0.59501219 -0.02941535 -0.07480227 -0.02767941 208 SER AAA C +1678 O O . SER A 208 ? 0.57089418 0.57980692 0.61791861 -0.03113000 -0.07469738 -0.03076440 208 SER AAA O +1679 C CB . SER A 208 ? 0.55846852 0.57018179 0.57344234 -0.03624820 -0.06192147 -0.01623663 208 SER AAA CB +1680 O OG . SER A 208 ? 0.55518824 0.56543225 0.56121469 -0.04133717 -0.05995183 -0.00778338 208 SER AAA OG +1681 N N . VAL A 209 ? 0.56124401 0.56420124 0.59393895 -0.02107323 -0.07870243 -0.03429112 209 VAL AAA N +1682 C CA . VAL A 209 ? 0.58228695 0.58640718 0.61632979 -0.01303320 -0.08259158 -0.04487875 209 VAL AAA CA +1683 C C . VAL A 209 ? 0.57967490 0.57980102 0.63211584 -0.01386062 -0.09154625 -0.04901772 209 VAL AAA C +1684 O O . VAL A 209 ? 0.56300628 0.56642342 0.62044793 -0.01034200 -0.09472027 -0.05649704 209 VAL AAA O +1685 C CB . VAL A 209 ? 0.59855640 0.60116261 0.62324387 -0.00490921 -0.08324938 -0.05099055 209 VAL AAA CB +1686 C CG1 . VAL A 209 ? 0.61573410 0.61834556 0.63856560 0.00370819 -0.08780900 -0.06193160 209 VAL AAA CG1 +1687 C CG2 . VAL A 209 ? 0.59092939 0.59780508 0.60051596 -0.00459009 -0.07364988 -0.04806169 209 VAL AAA CG2 +1688 N N . GLY A 210 ? 0.58882993 0.58113647 0.65206754 -0.01817971 -0.09645541 -0.04441463 210 GLY AAA N +1689 C CA . GLY A 210 ? 0.60318631 0.58996576 0.68704301 -0.02033172 -0.10468710 -0.04763653 210 GLY AAA CA +1690 C C . GLY A 210 ? 0.61206675 0.60338473 0.70726359 -0.02829999 -0.10101727 -0.04476505 210 GLY AAA C +1691 O O . GLY A 210 ? 0.62588823 0.61936694 0.73639929 -0.02670024 -0.10645594 -0.05354552 210 GLY AAA O +1692 N N . CYS A 211 ? 0.60316926 0.59698546 0.69146931 -0.03667749 -0.09174017 -0.03366543 211 CYS AAA N +1693 C CA . CYS A 211 ? 0.59561038 0.59558332 0.69463503 -0.04533920 -0.08553222 -0.03079712 211 CYS AAA CA +1694 C C . CYS A 211 ? 0.58570677 0.59691560 0.68711281 -0.03957474 -0.08515969 -0.04158765 211 CYS AAA C +1695 O O . CYS A 211 ? 0.58804554 0.60415602 0.70864308 -0.04257090 -0.08652655 -0.04679720 211 CYS AAA O +1696 C CB . CYS A 211 ? 0.60394752 0.60634696 0.68971658 -0.05362734 -0.07458311 -0.01866708 211 CYS AAA CB +1697 S SG . CYS A 211 ? 0.63460535 0.62211561 0.71509963 -0.06059729 -0.07625669 -0.00397386 211 CYS AAA SG +1698 N N . ILE A 212 ? 0.59471214 0.60937351 0.67728657 -0.03136238 -0.08346766 -0.04471098 212 ILE AAA N +1699 C CA . ILE A 212 ? 0.61065519 0.63285768 0.69089878 -0.02406241 -0.08447269 -0.05368723 212 ILE AAA CA +1700 C C . ILE A 212 ? 0.63214517 0.65192139 0.72221768 -0.01619702 -0.09644273 -0.06537023 212 ILE AAA C +1701 O O . ILE A 212 ? 0.63832402 0.66389501 0.74134624 -0.01414932 -0.10094728 -0.07332639 212 ILE AAA O +1702 C CB . ILE A 212 ? 0.60973704 0.63289982 0.66623855 -0.01792172 -0.07914060 -0.05233175 212 ILE AAA CB +1703 C CG1 . ILE A 212 ? 0.61761314 0.64511150 0.66685677 -0.02534409 -0.06813187 -0.04337294 212 ILE AAA CG1 +1704 C CG2 . ILE A 212 ? 0.62193447 0.64843357 0.67255312 -0.00842726 -0.08235784 -0.06080021 212 ILE AAA CG2 +1705 C CD1 . ILE A 212 ? 0.62107790 0.64721203 0.65036172 -0.02150429 -0.06308872 -0.04081425 212 ILE AAA CD1 +1706 N N . MET A 213 ? 0.62783808 0.63982213 0.71320260 -0.01157426 -0.10211772 -0.06757312 213 MET AAA N +1707 C CA . MET A 213 ? 0.65448833 0.66434574 0.74614602 -0.00309497 -0.11347621 -0.08011231 213 MET AAA CA +1708 C C . MET A 213 ? 0.67920464 0.69018555 0.79975867 -0.00802647 -0.12037151 -0.08538173 213 MET AAA C +1709 O O . MET A 213 ? 0.68359923 0.69820076 0.81221640 -0.00142635 -0.12924886 -0.09757338 213 MET AAA O +1710 C CB . MET A 213 ? 0.64870059 0.65069664 0.73513591 0.00093660 -0.11730185 -0.08184140 213 MET AAA CB +1711 C CG . MET A 213 ? 0.67389500 0.67489076 0.76138598 0.01129849 -0.12783726 -0.09646306 213 MET AAA CG +1712 S SD . MET A 213 ? 0.72391200 0.71769601 0.80820036 0.01630929 -0.13133717 -0.10076982 213 MET AAA SD +1713 C CE . MET A 213 ? 0.72446519 0.71495605 0.83536601 0.01895928 -0.14627218 -0.11488739 213 MET AAA CE +1714 N N . ALA A 214 ? 0.70959842 0.71707499 0.84537613 -0.01968536 -0.11631279 -0.07619537 214 ALA AAA N +1715 C CA . ALA A 214 ? 0.76509154 0.77243292 0.93101555 -0.02674004 -0.12062836 -0.07964104 214 ALA AAA CA +1716 C C . ALA A 214 ? 0.78068841 0.80046165 0.95870519 -0.02921922 -0.11756705 -0.08412649 214 ALA AAA C +1717 O O . ALA A 214 ? 0.78847378 0.81253839 0.98974597 -0.02804742 -0.12554526 -0.09555543 214 ALA AAA O +1718 C CB . ALA A 214 ? 0.78170276 0.78005612 0.95588756 -0.03901934 -0.11513258 -0.06602070 214 ALA AAA CB +1719 N N . GLU A 215 ? 0.77957046 0.80571443 0.94375026 -0.03238879 -0.10648108 -0.07629398 215 GLU AAA N +1720 C CA . GLU A 215 ? 0.78413689 0.82299215 0.95974779 -0.03445891 -0.10244528 -0.08054000 215 GLU AAA CA +1721 C C . GLU A 215 ? 0.77270514 0.81696594 0.94587660 -0.02096846 -0.11310105 -0.09458113 215 GLU AAA C +1722 O O . GLU A 215 ? 0.80487472 0.85940474 0.99576294 -0.02053189 -0.11521672 -0.10261028 215 GLU AAA O +1723 C CB . GLU A 215 ? 0.81517184 0.85849261 0.97314572 -0.03909440 -0.08886550 -0.06999695 215 GLU AAA CB +1724 C CG . GLU A 215 ? 0.83557141 0.89279151 1.00763798 -0.04274759 -0.08261397 -0.07389316 215 GLU AAA CG +1725 C CD . GLU A 215 ? 0.85941327 0.92129707 1.01189232 -0.04429412 -0.07094657 -0.06658435 215 GLU AAA CD +1726 O OE1 . GLU A 215 ? 0.89259738 0.95044070 1.03360951 -0.05240458 -0.06187265 -0.05490401 215 GLU AAA OE1 +1727 O OE2 . GLU A 215 ? 0.87341738 0.94212091 1.02178872 -0.03675882 -0.07196772 -0.07290054 215 GLU AAA OE2 +1728 N N . LEU A 216 ? 0.74910140 0.78659868 0.89957106 -0.00982331 -0.11950482 -0.09750711 216 LEU AAA N +1729 C CA . LEU A 216 ? 0.71636939 0.75619370 0.85880601 0.00375420 -0.13034815 -0.10968324 216 LEU AAA CA +1730 C C . LEU A 216 ? 0.74678969 0.78621554 0.91065615 0.00739907 -0.14449015 -0.12335809 216 LEU AAA C +1731 O O . LEU A 216 ? 0.77400482 0.82020187 0.94894916 0.01396866 -0.15429722 -0.13538164 216 LEU AAA O +1732 C CB . LEU A 216 ? 0.67309916 0.70567435 0.78081656 0.01307567 -0.12909986 -0.10664535 216 LEU AAA CB +1733 C CG . LEU A 216 ? 0.62831736 0.66125035 0.71509111 0.01132240 -0.11663516 -0.09557997 216 LEU AAA CG +1734 C CD1 . LEU A 216 ? 0.61465561 0.64077616 0.67041892 0.02119610 -0.11612958 -0.09496443 216 LEU AAA CD1 +1735 C CD2 . LEU A 216 ? 0.60971260 0.65147245 0.70411032 0.01099080 -0.11442573 -0.09680279 216 LEU AAA CD2 +1736 N N . LEU A 217 ? 0.75041890 0.78176630 0.92125285 0.00365832 -0.14650132 -0.12229191 217 LEU AAA N +1737 C CA . LEU A 217 ? 0.76040316 0.79019427 0.95373327 0.00643764 -0.15981928 -0.13580237 217 LEU AAA CA +1738 C C . LEU A 217 ? 0.76510078 0.80201882 0.99699450 -0.00316306 -0.16100566 -0.14011090 217 LEU AAA C +1739 O O . LEU A 217 ? 0.76446527 0.80515587 1.01826298 0.00111661 -0.17365170 -0.15537117 217 LEU AAA O +1740 C CB . LEU A 217 ? 0.77157372 0.78987503 0.96485484 0.00392075 -0.16048576 -0.13230652 217 LEU AAA CB +1741 C CG . LEU A 217 ? 0.77852964 0.79124027 0.94094992 0.01445508 -0.16159442 -0.13346629 217 LEU AAA CG +1742 C CD1 . LEU A 217 ? 0.78408515 0.78681540 0.95511961 0.01233770 -0.16456479 -0.13328798 217 LEU AAA CD1 +1743 C CD2 . LEU A 217 ? 0.78943765 0.80598766 0.93821394 0.02896546 -0.17242214 -0.14869960 217 LEU AAA CD2 +1744 N N . THR A 218 ? 0.79795825 0.83714271 1.03838897 -0.01634608 -0.14743537 -0.12736136 218 THR AAA N +1745 C CA . THR A 218 ? 0.81689060 0.86351764 1.09382987 -0.02772466 -0.14447987 -0.12973277 218 THR AAA CA +1746 C C . THR A 218 ? 0.83327723 0.89088863 1.10745573 -0.03315574 -0.13174711 -0.12309501 218 THR AAA C +1747 O O . THR A 218 ? 0.86465424 0.91913438 1.11686003 -0.03784360 -0.11948584 -0.10880908 218 THR AAA O +1748 C CB . THR A 218 ? 0.83451140 0.87061620 1.12875223 -0.04143597 -0.13894075 -0.11993469 218 THR AAA CB +1749 O OG1 . THR A 218 ? 0.83027256 0.86058116 1.10044050 -0.04815305 -0.12519896 -0.10143412 218 THR AAA OG1 +1750 C CG2 . THR A 218 ? 0.83589154 0.86014223 1.13506758 -0.03624456 -0.15137720 -0.12659346 218 THR AAA CG2 +1751 N N . GLY A 219 ? 0.86099523 0.93220377 1.16020298 -0.03251319 -0.13520876 -0.13485281 219 GLY AAA N +1752 C CA . GLY A 219 ? 0.90519840 0.98889506 1.20530665 -0.03536162 -0.12512185 -0.13262695 219 GLY AAA CA +1753 C C . GLY A 219 ? 0.93209010 1.01428270 1.22334433 -0.04933444 -0.10581745 -0.11523730 219 GLY AAA C +1754 O O . GLY A 219 ? 0.93315125 1.01905036 1.20332861 -0.04765023 -0.09752647 -0.10911148 219 GLY AAA O +1755 N N . ARG A 220 ? 0.99207783 1.06802821 1.29910016 -0.06287221 -0.09923624 -0.10752767 220 ARG AAA N +1756 C CA . ARG A 220 ? 1.02935505 1.10393703 1.32951570 -0.07715145 -0.08120024 -0.09132447 220 ARG AAA CA +1757 C C . ARG A 220 ? 1.00301826 1.06427372 1.26445675 -0.07477407 -0.07801490 -0.07678777 220 ARG AAA C +1758 O O . ARG A 220 ? 0.96973574 1.02004623 1.21747243 -0.06596535 -0.08864432 -0.07782259 220 ARG AAA O +1759 C CB . ARG A 220 ? 1.08727312 1.15768397 1.41673923 -0.09283947 -0.07510101 -0.08678079 220 ARG AAA CB +1760 C CG . ARG A 220 ? 1.14649367 1.20316780 1.48951054 -0.09095810 -0.08835920 -0.09060542 220 ARG AAA CG +1761 C CD . ARG A 220 ? 1.19232631 1.23344636 1.54012227 -0.10535909 -0.08042713 -0.07500104 220 ARG AAA CD +1762 N NE . ARG A 220 ? 1.24213111 1.26640773 1.55704236 -0.10064650 -0.08355865 -0.06282496 220 ARG AAA NE +1763 C CZ . ARG A 220 ? 1.22544789 1.23519313 1.52766347 -0.11039054 -0.07556568 -0.04463258 220 ARG AAA CZ +1764 N NH1 . ARG A 220 ? 1.24768412 1.25762188 1.55943060 -0.12620912 -0.06070166 -0.03362234 220 ARG AAA NH1 +1765 N NH2 . ARG A 220 ? 1.20155334 1.19677734 1.47995639 -0.10387674 -0.08227916 -0.03745200 220 ARG AAA NH2 +1766 N N . THR A 221 ? 0.98307979 1.04667199 1.22867906 -0.08284259 -0.06307173 -0.06452073 221 THR AAA N +1767 C CA . THR A 221 ? 0.94948399 1.00169015 1.16244090 -0.08326938 -0.05864660 -0.05011297 221 THR AAA CA +1768 C C . THR A 221 ? 0.93081099 0.96668214 1.14758897 -0.09095738 -0.06033476 -0.03990111 221 THR AAA C +1769 O O . THR A 221 ? 0.94216871 0.97673976 1.18575907 -0.10061226 -0.05855779 -0.04012178 221 THR AAA O +1770 C CB . THR A 221 ? 0.92206037 0.98232841 1.11988783 -0.09032077 -0.04290137 -0.04157891 221 THR AAA CB +1771 O OG1 . THR A 221 ? 0.92658764 0.99201953 1.14479506 -0.10503726 -0.03122553 -0.03765344 221 THR AAA OG1 +1772 C CG2 . THR A 221 ? 0.90206540 0.97625613 1.09542274 -0.08190301 -0.04187967 -0.05115744 221 THR AAA CG2 +1773 N N . LEU A 222 ? 0.90645462 0.92958450 1.09809351 -0.08670674 -0.06382713 -0.03118414 222 LEU AAA N +1774 C CA . LEU A 222 ? 0.91689742 0.92250383 1.11188269 -0.09055467 -0.06928004 -0.02306300 222 LEU AAA CA +1775 C C . LEU A 222 ? 0.94003713 0.93846077 1.12970912 -0.10510125 -0.05718589 -0.00568306 222 LEU AAA C +1776 O O . LEU A 222 ? 0.98873627 0.97603524 1.19585907 -0.11398997 -0.05754481 0.00014779 222 LEU AAA O +1777 C CB . LEU A 222 ? 0.90179235 0.89800209 1.07430160 -0.07933977 -0.07840208 -0.02230899 222 LEU AAA CB +1778 C CG . LEU A 222 ? 0.90791410 0.88551736 1.08457494 -0.08088706 -0.08633475 -0.01553164 222 LEU AAA CG +1779 C CD1 . LEU A 222 ? 0.91408175 0.88770604 1.12161839 -0.07994732 -0.09664005 -0.02666900 222 LEU AAA CD1 +1780 C CD2 . LEU A 222 ? 0.89887565 0.87037998 1.05361271 -0.07018974 -0.09318732 -0.01532110 222 LEU AAA CD2 +1781 N N . PHE A 223 ? 0.93588853 0.93963939 1.10031283 -0.10724095 -0.04680736 0.00255690 223 PHE AAA N +1782 C CA . PHE A 223 ? 0.93673259 0.93402320 1.08855176 -0.11990310 -0.03506928 0.01939104 223 PHE AAA CA +1783 C C . PHE A 223 ? 0.95144588 0.96642542 1.09968090 -0.12636851 -0.01943203 0.01842760 223 PHE AAA C +1784 O O . PHE A 223 ? 0.95117390 0.97017622 1.07305646 -0.12510818 -0.01344185 0.02342155 223 PHE AAA O +1785 C CB . PHE A 223 ? 0.92320949 0.90779215 1.04398024 -0.11568117 -0.03919566 0.03091571 223 PHE AAA CB +1786 C CG . PHE A 223 ? 0.90506405 0.87336409 1.02966774 -0.10820970 -0.05463461 0.03059118 223 PHE AAA CG +1787 C CD1 . PHE A 223 ? 0.89834464 0.85254198 1.04457498 -0.11395198 -0.05973020 0.03405452 223 PHE AAA CD1 +1788 C CD2 . PHE A 223 ? 0.87692666 0.84433472 0.98568362 -0.09571408 -0.06349075 0.02594052 223 PHE AAA CD2 +1789 C CE1 . PHE A 223 ? 0.90629160 0.84594524 1.05811751 -0.10644859 -0.07434818 0.03208812 223 PHE AAA CE1 +1790 C CE2 . PHE A 223 ? 0.88347363 0.83766079 0.99780118 -0.08864560 -0.07696870 0.02386071 223 PHE AAA CE2 +1791 C CZ . PHE A 223 ? 0.91691440 0.85729760 1.05262876 -0.09358798 -0.08283852 0.02658926 223 PHE AAA CZ +1792 N N . PRO A 224 ? 0.98116136 1.00820780 1.15793169 -0.13324127 -0.01261961 0.01046274 224 PRO AAA N +1793 C CA . PRO A 224 ? 1.01790154 1.06224418 1.19509280 -0.14086965 0.00371871 0.00917724 224 PRO AAA CA +1794 C C . PRO A 224 ? 1.08477676 1.12192142 1.24572253 -0.15543923 0.01837584 0.02690936 224 PRO AAA C +1795 O O . PRO A 224 ? 1.13418233 1.16673863 1.31349635 -0.16813937 0.02584269 0.03270072 224 PRO AAA O +1796 C CB . PRO A 224 ? 1.00784349 1.06527662 1.22563887 -0.14386199 0.00441451 -0.00518585 224 PRO AAA CB +1797 C CG . PRO A 224 ? 1.00306678 1.04490209 1.24081290 -0.14526160 -0.00663177 -0.00420897 224 PRO AAA CG +1798 C CD . PRO A 224 ? 0.97301853 0.99904263 1.18537319 -0.13372226 -0.02057938 0.00047562 224 PRO AAA CD +1799 N N . GLY A 225 ? 1.09240007 1.12805712 1.21825922 -0.15348494 0.02228482 0.03538249 225 GLY AAA N +1800 C CA . GLY A 225 ? 1.14924562 1.17654550 1.25131106 -0.16520536 0.03430654 0.05295655 225 GLY AAA CA +1801 C C . GLY A 225 ? 1.18242717 1.22892904 1.27679729 -0.17234930 0.05277897 0.05050982 225 GLY AAA C +1802 O O . GLY A 225 ? 1.16297209 1.22709060 1.26127362 -0.16486907 0.05347393 0.03648093 225 GLY AAA O +1803 N N . THR A 226 ? 1.24300349 1.28493500 1.32550621 -0.18679158 0.06782822 0.06451399 226 THR AAA N +1804 C CA . THR A 226 ? 1.25345743 1.31308806 1.32635045 -0.19515400 0.08744209 0.06306517 226 THR AAA CA +1805 C C . THR A 226 ? 1.24383640 1.30076861 1.27261460 -0.19076425 0.08774441 0.07064606 226 THR AAA C +1806 O O . THR A 226 ? 1.21955919 1.29433835 1.24105704 -0.18628889 0.09309924 0.05990193 226 THR AAA O +1807 C CB . THR A 226 ? 1.32176006 1.37882912 1.40358055 -0.21388263 0.10568792 0.07382620 226 THR AAA CB +1808 O OG1 . THR A 226 ? 1.37342262 1.40422106 1.42741942 -0.21911949 0.10300618 0.09589823 226 THR AAA OG1 +1809 C CG2 . THR A 226 ? 1.32088208 1.38282800 1.45090032 -0.21911557 0.10604372 0.06428712 226 THR AAA CG2 +1810 N N . ASP A 227 ? 1.26523471 1.29950356 1.26627827 -0.19177286 0.08109912 0.08849388 227 ASP AAA N +1811 C CA . ASP A 227 ? 1.32209015 1.35199976 1.28151381 -0.18685386 0.07841556 0.09581234 227 ASP AAA CA +1812 C C . ASP A 227 ? 1.37193573 1.37755835 1.31764865 -0.17888203 0.05891549 0.10662657 227 ASP AAA C +1813 O O . ASP A 227 ? 1.35961294 1.35393786 1.32899380 -0.17687209 0.04863171 0.10656504 227 ASP AAA O +1814 C CB . ASP A 227 ? 1.35406017 1.38557827 1.28653586 -0.20028585 0.09748465 0.10785487 227 ASP AAA CB +1815 C CG . ASP A 227 ? 1.35870075 1.39863658 1.25422299 -0.19527549 0.09960830 0.10638016 227 ASP AAA CG +1816 O OD1 . ASP A 227 ? 1.32112288 1.36523128 1.21376860 -0.18166777 0.08623810 0.09622972 227 ASP AAA OD1 +1817 O OD2 . ASP A 227 ? 1.37972140 1.42203057 1.24960029 -0.20530532 0.11507134 0.11501744 227 ASP AAA OD2 +1818 N N . HIS A 228 ? 1.44449914 1.44324017 1.35382414 -0.17377812 0.05322105 0.11418833 228 HIS AAA N +1819 C CA . HIS A 228 ? 1.51393247 1.49241066 1.41101885 -0.16442212 0.03369529 0.12190814 228 HIS AAA CA +1820 C C . HIS A 228 ? 1.49275815 1.44717467 1.39890289 -0.17103070 0.02903058 0.13706295 228 HIS AAA C +1821 O O . HIS A 228 ? 1.46869242 1.41162133 1.39220452 -0.16349970 0.01354350 0.13485014 228 HIS AAA O +1822 C CB . HIS A 228 ? 1.60573053 1.57754850 1.46059728 -0.16119373 0.02960584 0.13156882 228 HIS AAA CB +1823 C CG . HIS A 228 ? 1.71285200 1.70464349 1.54737997 -0.16201764 0.04141074 0.12418021 228 HIS AAA CG +1824 N ND1 . HIS A 228 ? 1.72900748 1.73384356 1.55869949 -0.15069014 0.03466667 0.11028713 228 HIS AAA ND1 +1825 C CD2 . HIS A 228 ? 1.77969813 1.78041422 1.59785807 -0.17307007 0.05992394 0.12830031 228 HIS AAA CD2 +1826 C CE1 . HIS A 228 ? 1.74136686 1.76224828 1.55359519 -0.15439734 0.04769826 0.10551721 228 HIS AAA CE1 +1827 N NE2 . HIS A 228 ? 1.78468812 1.80402195 1.58885550 -0.16773325 0.06332354 0.11595353 228 HIS AAA NE2 +1828 N N . ILE A 229 ? 1.48287463 1.42946029 1.37654567 -0.18536617 0.04321221 0.15235142 229 ILE AAA N +1829 C CA . ILE A 229 ? 1.47318530 1.39327848 1.36965775 -0.19328040 0.04027806 0.17042825 229 ILE AAA CA +1830 C C . ILE A 229 ? 1.38553596 1.30594766 1.32895243 -0.19468054 0.03730094 0.16084944 229 ILE AAA C +1831 O O . ILE A 229 ? 1.36533701 1.26553428 1.32118511 -0.19132522 0.02301100 0.16613297 229 ILE AAA O +1832 C CB . ILE A 229 ? 1.53689647 1.45053196 1.40938032 -0.20986487 0.05989338 0.18844406 229 ILE AAA CB +1833 C CG1 . ILE A 229 ? 1.54196501 1.45702934 1.36509657 -0.20759928 0.06237500 0.19608286 229 ILE AAA CG1 +1834 C CG2 . ILE A 229 ? 1.57751286 1.46087718 1.45351720 -0.21913692 0.05773249 0.20889768 229 ILE AAA CG2 +1835 C CD1 . ILE A 229 ? 1.54504395 1.43970549 1.34148645 -0.19538188 0.04017624 0.20534644 229 ILE AAA CD1 +1836 N N . ASP A 230 ? 1.29508352 1.23905563 1.26508319 -0.19877322 0.04976407 0.14542495 230 ASP AAA N +1837 C CA . ASP A 230 ? 1.24547076 1.19320512 1.26072574 -0.20029032 0.04760100 0.13405037 230 ASP AAA CA +1838 C C . ASP A 230 ? 1.18855619 1.13400006 1.21764696 -0.18382984 0.02606645 0.12153557 230 ASP AAA C +1839 O O . ASP A 230 ? 1.18754900 1.11702454 1.23641396 -0.18241096 0.01462050 0.12317869 230 ASP AAA O +1840 C CB . ASP A 230 ? 1.22993433 1.20536375 1.26815379 -0.20634568 0.06418610 0.11891093 230 ASP AAA CB +1841 C CG . ASP A 230 ? 1.24727023 1.22766674 1.33349180 -0.21009910 0.06365816 0.10745621 230 ASP AAA CG +1842 O OD1 . ASP A 230 ? 1.30417848 1.26707125 1.40475750 -0.22003591 0.06487083 0.11828983 230 ASP AAA OD1 +1843 O OD2 . ASP A 230 ? 1.22237575 1.22358990 1.33158457 -0.20301352 0.06165101 0.08767627 230 ASP AAA OD2 +1844 N N . GLN A 231 ? 1.13599515 1.09699571 1.15409446 -0.17179154 0.02137109 0.10907806 231 GLN AAA N +1845 C CA . GLN A 231 ? 1.09532404 1.05601382 1.12132514 -0.15624180 0.00354034 0.09721316 231 GLN AAA CA +1846 C C . GLN A 231 ? 1.10186267 1.03747821 1.12520528 -0.15196662 -0.01244684 0.10712191 231 GLN AAA C +1847 O O . GLN A 231 ? 1.06490970 0.99687284 1.11039543 -0.14410973 -0.02501929 0.09755266 231 GLN AAA O +1848 C CB . GLN A 231 ? 1.08109665 1.05419338 1.08314133 -0.14610749 0.00171965 0.09047174 231 GLN AAA CB +1849 C CG . GLN A 231 ? 1.04660559 1.04280496 1.06417871 -0.14049958 0.00576338 0.07168895 231 GLN AAA CG +1850 C CD . GLN A 231 ? 1.00333631 0.99935675 1.04471219 -0.13000426 -0.00753371 0.05877518 231 GLN AAA CD +1851 O OE1 . GLN A 231 ? 0.97211266 0.95981443 1.00638628 -0.11983716 -0.02049037 0.05743471 231 GLN AAA OE1 +1852 N NE2 . GLN A 231 ? 0.99592638 1.00199318 1.06603885 -0.13215193 -0.00443644 0.04819486 231 GLN AAA NE2 +1853 N N . LEU A 232 ? 1.13039112 1.04889703 1.12559307 -0.15618148 -0.01271256 0.12552568 232 LEU AAA N +1854 C CA . LEU A 232 ? 1.14873731 1.04278815 1.13934433 -0.15068276 -0.02935788 0.13519806 232 LEU AAA CA +1855 C C . LEU A 232 ? 1.14903605 1.02705514 1.16951966 -0.15786162 -0.03173974 0.13941842 232 LEU AAA C +1856 O O . LEU A 232 ? 1.14558148 1.01231182 1.18319237 -0.14976746 -0.04735379 0.13461371 232 LEU AAA O +1857 C CB . LEU A 232 ? 1.21064675 1.08979559 1.16209984 -0.15355426 -0.02928528 0.15464154 232 LEU AAA CB +1858 C CG . LEU A 232 ? 1.24435830 1.11269927 1.17808032 -0.14002688 -0.04804871 0.15632668 232 LEU AAA CG +1859 C CD1 . LEU A 232 ? 1.29866004 1.13660038 1.21697211 -0.14308445 -0.05692090 0.17763899 232 LEU AAA CD1 +1860 C CD2 . LEU A 232 ? 1.23451853 1.10805905 1.19403589 -0.12677766 -0.06220338 0.13864973 232 LEU AAA CD2 +1861 N N . LYS A 233 ? 1.14278591 1.02063131 1.17091858 -0.17332965 -0.01557776 0.14735682 233 LYS AAA N +1862 C CA . LYS A 233 ? 1.16477811 1.02907252 1.22524297 -0.18229660 -0.01534698 0.15048285 233 LYS AAA CA +1863 C C . LYS A 233 ? 1.10467327 0.98016870 1.20256257 -0.17322308 -0.02577650 0.12830870 233 LYS AAA C +1864 O O . LYS A 233 ? 1.09776986 0.95745307 1.21485078 -0.16879699 -0.03992119 0.12660839 233 LYS AAA O +1865 C CB . LYS A 233 ? 1.23379707 1.10465646 1.30283117 -0.20040342 0.00684114 0.15671642 233 LYS AAA CB +1866 C CG . LYS A 233 ? 1.30597842 1.16820383 1.33622694 -0.21135236 0.02118874 0.17817004 233 LYS AAA CG +1867 C CD . LYS A 233 ? 1.34301865 1.21906686 1.38303638 -0.22846574 0.04597536 0.17960440 233 LYS AAA CD +1868 C CE . LYS A 233 ? 1.37312174 1.25131512 1.36958289 -0.23613836 0.06207177 0.19404687 233 LYS AAA CE +1869 N NZ . LYS A 233 ? 1.42449582 1.27043653 1.38700581 -0.24014156 0.05784322 0.22032934 233 LYS AAA NZ +1870 N N . LEU A 234 ? 1.04972780 0.95210409 1.15646124 -0.17006443 -0.01905832 0.11126357 234 LEU AAA N +1871 C CA . LEU A 234 ? 1.01916933 0.93437654 1.15629578 -0.16077541 -0.02817976 0.08974519 234 LEU AAA CA +1872 C C . LEU A 234 ? 1.01979160 0.92487341 1.15302920 -0.14559966 -0.04781007 0.08437315 234 LEU AAA C +1873 O O . LEU A 234 ? 1.02803886 0.92663527 1.18752396 -0.14129016 -0.05920126 0.07532454 234 LEU AAA O +1874 C CB . LEU A 234 ? 1.00023508 0.94323099 1.13540673 -0.15675823 -0.01993201 0.07526258 234 LEU AAA CB +1875 C CG . LEU A 234 ? 1.02975702 0.98876011 1.18656611 -0.16898246 -0.00350252 0.07067928 234 LEU AAA CG +1876 C CD1 . LEU A 234 ? 1.06056082 1.02351677 1.19185090 -0.18029201 0.01494689 0.08419662 234 LEU AAA CD1 +1877 C CD2 . LEU A 234 ? 0.99207783 0.97484064 1.16644025 -0.16016471 -0.00537060 0.04907415 234 LEU AAA CD2 +1878 N N . ILE A 235 ? 1.03202534 0.93670219 1.13355267 -0.13777274 -0.05128185 0.08897913 235 ILE AAA N +1879 C CA . ILE A 235 ? 1.03042936 0.92940450 1.12733674 -0.12322143 -0.06774831 0.08244719 235 ILE AAA CA +1880 C C . ILE A 235 ? 1.06274199 0.93579924 1.16927040 -0.12349208 -0.08012143 0.09156581 235 ILE AAA C +1881 O O . ILE A 235 ? 1.06347466 0.93263447 1.18713224 -0.11382282 -0.09359151 0.08025497 235 ILE AAA O +1882 C CB . ILE A 235 ? 1.04015696 0.94546098 1.10358500 -0.11656655 -0.06721461 0.08547506 235 ILE AAA CB +1883 C CG1 . ILE A 235 ? 0.99837744 0.92869204 1.05897784 -0.11252858 -0.05901593 0.07156171 235 ILE AAA CG1 +1884 C CG2 . ILE A 235 ? 1.05102658 0.94559234 1.10889316 -0.10417396 -0.08362615 0.08356641 235 ILE AAA CG2 +1885 C CD1 . ILE A 235 ? 1.00948930 0.94765317 1.03975987 -0.10885508 -0.05531509 0.07440118 235 ILE AAA CD1 +1886 N N . LEU A 236 ? 1.12265062 0.97746247 1.21792054 -0.13444406 -0.07540301 0.11182078 236 LEU AAA N +1887 C CA . LEU A 236 ? 1.16478097 0.99164426 1.26668715 -0.13461229 -0.08776093 0.12300110 236 LEU AAA CA +1888 C C . LEU A 236 ? 1.16475677 0.98353481 1.30554569 -0.14133035 -0.08903801 0.11824399 236 LEU AAA C +1889 O O . LEU A 236 ? 1.14499450 0.94390488 1.30158281 -0.13774571 -0.10275702 0.11947086 236 LEU AAA O +1890 C CB . LEU A 236 ? 1.22117770 1.02902865 1.29270279 -0.14335594 -0.08287233 0.14807980 236 LEU AAA CB +1891 C CG . LEU A 236 ? 1.23489833 1.03647697 1.27465773 -0.13253614 -0.09390922 0.15424466 236 LEU AAA CG +1892 C CD1 . LEU A 236 ? 1.19108045 1.01658940 1.20521224 -0.12987302 -0.08434198 0.14876042 236 LEU AAA CD1 +1893 C CD2 . LEU A 236 ? 1.30609775 1.07833195 1.32395589 -0.13850135 -0.09753674 0.17931049 236 LEU AAA CD2 +1894 N N . ARG A 237 ? 1.18834758 1.02271187 1.34695125 -0.15075807 -0.07548244 0.11166368 237 ARG AAA N +1895 C CA . ARG A 237 ? 1.23146057 1.06137633 1.43083906 -0.15686519 -0.07705870 0.10397001 237 ARG AAA CA +1896 C C . ARG A 237 ? 1.23055148 1.06488681 1.45178866 -0.14199658 -0.09440225 0.08259217 237 ARG AAA C +1897 O O . ARG A 237 ? 1.25170279 1.07014966 1.49933589 -0.14176591 -0.10504458 0.07968163 237 ARG AAA O +1898 C CB . ARG A 237 ? 1.23948812 1.08940244 1.45565748 -0.16832261 -0.05989702 0.09787007 237 ARG AAA CB +1899 C CG . ARG A 237 ? 1.25190592 1.10400367 1.51474285 -0.17184138 -0.06353268 0.08319790 237 ARG AAA CG +1900 C CD . ARG A 237 ? 1.27072573 1.12820816 1.55492496 -0.19000824 -0.04551231 0.08757755 237 ARG AAA CD +1901 N NE . ARG A 237 ? 1.27527738 1.15483177 1.54074502 -0.19470261 -0.02824875 0.08842557 237 ARG AAA NE +1902 C CZ . ARG A 237 ? 1.32705307 1.20248604 1.56935549 -0.20760706 -0.01093449 0.10738046 237 ARG AAA CZ +1903 N NH1 . ARG A 237 ? 1.33808041 1.23662376 1.56996453 -0.21139520 0.00457083 0.10368787 237 ARG AAA NH1 +1904 N NH2 . ARG A 237 ? 1.38109350 1.22895646 1.61035633 -0.21659042 -0.00908881 0.12978269 237 ARG AAA NH2 +1905 N N . LEU A 238 ? 1.21624017 1.07151675 1.42568803 -0.12979142 -0.09672107 0.06776299 238 LEU AAA N +1906 C CA . LEU A 238 ? 1.21649551 1.07794583 1.44089103 -0.11537144 -0.11112998 0.04729585 238 LEU AAA CA +1907 C C . LEU A 238 ? 1.25607514 1.10213852 1.46814334 -0.10475992 -0.12508605 0.05050375 238 LEU AAA C +1908 O O . LEU A 238 ? 1.28683031 1.12170327 1.52059340 -0.09916286 -0.13827220 0.04237731 238 LEU AAA O +1909 C CB . LEU A 238 ? 1.18543530 1.07333577 1.39967251 -0.10730972 -0.10673845 0.03229367 238 LEU AAA CB +1910 C CG . LEU A 238 ? 1.16761458 1.06308043 1.38756657 -0.09149551 -0.11966541 0.01235063 238 LEU AAA CG +1911 C CD1 . LEU A 238 ? 1.17182231 1.06630850 1.42749667 -0.09074177 -0.12818149 -0.00272200 238 LEU AAA CD1 +1912 C CD2 . LEU A 238 ? 1.15184963 1.06933451 1.35386264 -0.08413242 -0.11404242 0.00273943 238 LEU AAA CD2 +1913 N N . VAL A 239 ? 1.27370906 1.12041378 1.45297897 -0.10166594 -0.12254131 0.06072141 239 VAL AAA N +1914 C CA . VAL A 239 ? 1.29684079 1.13506663 1.46443605 -0.08969361 -0.13547461 0.06014353 239 VAL AAA CA +1915 C C . VAL A 239 ? 1.36535084 1.17463887 1.54023242 -0.09272336 -0.14554726 0.07429696 239 VAL AAA C +1916 O O . VAL A 239 ? 1.38823497 1.18788528 1.57553065 -0.08282742 -0.16029176 0.06681818 239 VAL AAA O +1917 C CB . VAL A 239 ? 1.29129004 1.13938427 1.42431307 -0.08611550 -0.13011199 0.06615336 239 VAL AAA CB +1918 C CG1 . VAL A 239 ? 1.29224539 1.13037896 1.41556132 -0.07510446 -0.14361821 0.06711938 239 VAL AAA CG1 +1919 C CG2 . VAL A 239 ? 1.27326560 1.14758575 1.40033567 -0.08134668 -0.12203567 0.05141000 239 VAL AAA CG2 +1920 N N . GLY A 240 ? 1.40998030 1.20505226 1.57602286 -0.10623369 -0.13721366 0.09496344 240 GLY AAA N +1921 C CA . GLY A 240 ? 1.45519161 1.21970916 1.62108111 -0.10969221 -0.14594282 0.11280949 240 GLY AAA CA +1922 C C . GLY A 240 ? 1.49958205 1.25602329 1.62821066 -0.10631640 -0.14856973 0.12871699 240 GLY AAA C +1923 O O . GLY A 240 ? 1.51084149 1.28405631 1.62240410 -0.09648678 -0.15006158 0.12007760 240 GLY AAA O +1924 N N . THR A 241 ? 1.56665194 1.29642415 1.68332303 -0.11459140 -0.14950164 0.15193941 241 THR AAA N +1925 C CA . THR A 241 ? 1.57468057 1.29431808 1.65261972 -0.11334260 -0.15145503 0.17003000 241 THR AAA CA +1926 C C . THR A 241 ? 1.53078377 1.24946797 1.60514438 -0.09587456 -0.17044304 0.16119072 241 THR AAA C +1927 O O . THR A 241 ? 1.49774230 1.21009386 1.60020268 -0.08722408 -0.18419176 0.14905147 241 THR AAA O +1928 C CB . THR A 241 ? 1.63094425 1.31809402 1.69905269 -0.12536868 -0.15023118 0.19696677 241 THR AAA CB +1929 O OG1 . THR A 241 ? 1.66365314 1.34324074 1.68843246 -0.12521523 -0.14993027 0.21504734 241 THR AAA OG1 +1930 C CG2 . THR A 241 ? 1.64614940 1.30425549 1.73947906 -0.12087962 -0.16843565 0.20002626 241 THR AAA CG2 +1931 N N . PRO A 242 ? 1.50288463 1.22915518 1.54485178 -0.09007432 -0.17169163 0.16526607 242 PRO AAA N +1932 C CA . PRO A 242 ? 1.50296569 1.22968197 1.54349279 -0.07396720 -0.18930052 0.15640029 242 PRO AAA CA +1933 C C . PRO A 242 ? 1.53979135 1.23595572 1.59164047 -0.06782483 -0.20949158 0.16494974 242 PRO AAA C +1934 O O . PRO A 242 ? 1.57167435 1.24100149 1.62016392 -0.07679816 -0.21024022 0.18488236 242 PRO AAA O +1935 C CB . PRO A 242 ? 1.50165915 1.23582506 1.50263476 -0.07298414 -0.18601257 0.16550510 242 PRO AAA CB +1936 C CG . PRO A 242 ? 1.48377419 1.23467207 1.47110820 -0.08591194 -0.16357774 0.16844983 242 PRO AAA CG +1937 C CD . PRO A 242 ? 1.49631739 1.23336697 1.50383687 -0.09848443 -0.15601981 0.17618228 242 PRO AAA CD +1938 N N . GLY A 243 ? 1.53259206 1.23298728 1.59859276 -0.05251692 -0.22537965 0.14952409 243 GLY AAA N +1939 C CA . GLY A 243 ? 1.55395949 1.22799838 1.63323045 -0.04377938 -0.24678329 0.15410744 243 GLY AAA CA +1940 C C . GLY A 243 ? 1.58067274 1.24752319 1.63290119 -0.03491153 -0.25987437 0.16351983 243 GLY AAA C +1941 O O . GLY A 243 ? 1.57002354 1.25640726 1.59734201 -0.03398039 -0.25279066 0.16165718 243 GLY AAA O +1942 N N . ALA A 244 ? 1.61757040 1.25635803 1.67711723 -0.02756773 -0.28033227 0.17217027 244 ALA AAA N +1943 C CA . ALA A 244 ? 1.66060829 1.28737736 1.69495165 -0.01871945 -0.29619431 0.18336879 244 ALA AAA CA +1944 C C . ALA A 244 ? 1.66037369 1.31539369 1.69975972 -0.00479273 -0.30217779 0.16079484 244 ALA AAA C +1945 O O . ALA A 244 ? 1.66363096 1.32050741 1.67730713 0.00074631 -0.30945483 0.16633318 244 ALA AAA O +1946 C CB . ALA A 244 ? 1.70093799 1.29106665 1.74781907 -0.01278514 -0.31809098 0.19537582 244 ALA AAA CB +1947 N N . GLU A 245 ? 1.67164397 1.34813392 1.74424088 0.00077281 -0.29920954 0.13517976 245 GLU AAA N +1948 C CA . GLU A 245 ? 1.66210699 1.36842823 1.74089289 0.01124598 -0.29936057 0.11285604 245 GLU AAA CA +1949 C C . GLU A 245 ? 1.63789630 1.36702585 1.68645656 0.00404190 -0.28140461 0.11471333 245 GLU AAA C +1950 O O . GLU A 245 ? 1.60033917 1.34366691 1.63687098 0.01087119 -0.28507826 0.10877848 245 GLU AAA O +1951 C CB . GLU A 245 ? 1.62042010 1.34485078 1.73587811 0.01614287 -0.29541880 0.08690459 245 GLU AAA CB +1952 C CG . GLU A 245 ? 1.60659122 1.31860685 1.75568557 0.02878119 -0.31548578 0.07547069 245 GLU AAA CG +1953 C CD . GLU A 245 ? 1.56048024 1.29626119 1.74096978 0.03606296 -0.31139848 0.04632278 245 GLU AAA CD +1954 O OE1 . GLU A 245 ? 1.50283206 1.26546097 1.68025947 0.04063128 -0.30426133 0.03146709 245 GLU AAA OE1 +1955 O OE2 . GLU A 245 ? 1.55290484 1.28006923 1.76035404 0.03689795 -0.31490561 0.03837474 245 GLU AAA OE2 +1956 N N . LEU A 246 ? 1.64983153 1.38293374 1.68931985 -0.00955688 -0.26240170 0.12150091 246 LEU AAA N +1957 C CA . LEU A 246 ? 1.65322602 1.40794206 1.66748691 -0.01693411 -0.24428214 0.12210982 246 LEU AAA CA +1958 C C . LEU A 246 ? 1.67986345 1.42230773 1.65512276 -0.02105714 -0.24618286 0.14359699 246 LEU AAA C +1959 O O . LEU A 246 ? 1.68089962 1.44066584 1.63580489 -0.01923744 -0.24206117 0.13998206 246 LEU AAA O +1960 C CB . LEU A 246 ? 1.64935637 1.41145658 1.66995549 -0.02936238 -0.22502966 0.12162174 246 LEU AAA CB +1961 C CG . LEU A 246 ? 1.61071157 1.39521050 1.65855718 -0.02545484 -0.21823001 0.09765633 246 LEU AAA CG +1962 C CD1 . LEU A 246 ? 1.57494664 1.38566780 1.61657155 -0.01807531 -0.21437058 0.08219545 246 LEU AAA CD1 +1963 C CD2 . LEU A 246 ? 1.62298703 1.39647174 1.70435691 -0.01728529 -0.23222825 0.08690163 246 LEU AAA CD2 +1964 N N . LEU A 247 ? 1.70934463 1.42133617 1.67372787 -0.02666278 -0.25230047 0.16577503 247 LEU AAA N +1965 C CA . LEU A 247 ? 1.73478091 1.43189979 1.65784883 -0.03099978 -0.25389779 0.18832320 247 LEU AAA CA +1966 C C . LEU A 247 ? 1.71612120 1.41825104 1.62552249 -0.01727366 -0.27094048 0.18324839 247 LEU AAA C +1967 O O . LEU A 247 ? 1.70608509 1.41381228 1.58078098 -0.01915473 -0.26755235 0.19088762 247 LEU AAA O +1968 C CB . LEU A 247 ? 1.76945710 1.42869008 1.68676996 -0.03705045 -0.26113144 0.21272598 247 LEU AAA CB +1969 C CG . LEU A 247 ? 1.76193571 1.41429925 1.67251968 -0.05535875 -0.24009362 0.22718012 247 LEU AAA CG +1970 C CD1 . LEU A 247 ? 1.73700154 1.38916039 1.69044781 -0.05902147 -0.23583224 0.21606763 247 LEU AAA CD1 +1971 C CD2 . LEU A 247 ? 1.80942249 1.42707860 1.68844390 -0.06302623 -0.24329710 0.25806800 247 LEU AAA CD2 +1972 N N . LYS A 248 ? 1.69193637 1.39354265 1.63042867 -0.00336828 -0.28911945 0.16865747 248 LYS AAA N +1973 C CA . LYS A 248 ? 1.69889522 1.40584898 1.63235736 0.01066189 -0.30728903 0.16117115 248 LYS AAA CA +1974 C C . LYS A 248 ? 1.66431296 1.40799654 1.60114717 0.01328810 -0.29643077 0.13955060 248 LYS AAA C +1975 O O . LYS A 248 ? 1.69041348 1.44279695 1.60934353 0.01932968 -0.30374402 0.13731913 248 LYS AAA O +1976 C CB . LYS A 248 ? 1.68942559 1.38361883 1.65739667 0.02422236 -0.32962829 0.15184925 248 LYS AAA CB +1977 C CG . LYS A 248 ? 1.73117232 1.38533258 1.69504595 0.02397034 -0.34492809 0.17410715 248 LYS AAA CG +1978 C CD . LYS A 248 ? 1.71446919 1.35715628 1.72107697 0.03461881 -0.36195463 0.16233480 248 LYS AAA CD +1979 C CE . LYS A 248 ? 1.75531602 1.35630929 1.75994015 0.03225805 -0.37457359 0.18539818 248 LYS AAA CE +1980 N NZ . LYS A 248 ? 1.75401306 1.34526587 1.80458069 0.04153191 -0.38888243 0.17155659 248 LYS AAA NZ +1981 N N . LYS A 249 ? 1.63489723 1.39902902 1.59499192 0.00907574 -0.27985317 0.12354913 249 LYS AAA N +1982 C CA . LYS A 249 ? 1.60256553 1.39926195 1.56672096 0.01027514 -0.26747623 0.10431406 249 LYS AAA CA +1983 C C . LYS A 249 ? 1.54968941 1.35594833 1.47816181 0.00099970 -0.25307757 0.11356136 249 LYS AAA C +1984 O O . LYS A 249 ? 1.49568212 1.32277071 1.41802251 0.00437976 -0.25026038 0.10227522 249 LYS AAA O +1985 C CB . LYS A 249 ? 1.61436570 1.42671371 1.60656428 0.00730058 -0.25290972 0.08828258 249 LYS AAA CB +1986 C CG . LYS A 249 ? 1.59713387 1.41779315 1.62578642 0.01888001 -0.26199675 0.06706341 249 LYS AAA CG +1987 C CD . LYS A 249 ? 1.56503356 1.40672505 1.61208951 0.01633850 -0.24514972 0.04977722 249 LYS AAA CD +1988 C CE . LYS A 249 ? 1.53541994 1.40310001 1.57123363 0.01424786 -0.23046218 0.04034470 249 LYS AAA CE +1989 N NZ . LYS A 249 ? 1.49382246 1.37457752 1.53284407 0.00708752 -0.21137145 0.03409592 249 LYS AAA NZ +1990 N N . ILE A 250 ? 1.54792523 1.33969176 1.45534122 -0.01103570 -0.24314803 0.13286090 250 ILE AAA N +1991 C CA . ILE A 250 ? 1.54572892 1.34661365 1.42033458 -0.02083392 -0.22751719 0.14131105 250 ILE AAA CA +1992 C C . ILE A 250 ? 1.56214535 1.35442913 1.40324211 -0.01593373 -0.24083704 0.15201551 250 ILE AAA C +1993 O O . ILE A 250 ? 1.58976650 1.35503364 1.41213715 -0.01638681 -0.25196254 0.17173679 250 ILE AAA O +1994 C CB . ILE A 250 ? 1.58277810 1.37155151 1.44885826 -0.03553694 -0.21202847 0.15747085 250 ILE AAA CB +1995 C CG1 . ILE A 250 ? 1.57006717 1.36877990 1.47016633 -0.03923587 -0.20078659 0.14479691 250 ILE AAA CG1 +1996 C CG2 . ILE A 250 ? 1.59815431 1.39639413 1.42976153 -0.04553707 -0.19571951 0.16601416 250 ILE AAA CG2 +1997 C CD1 . ILE A 250 ? 1.59924233 1.38190591 1.50213683 -0.05174574 -0.19108742 0.15904249 250 ILE AAA CD1 +1998 N N . SER A 251 ? 1.53631699 1.35112083 1.36961830 -0.01125839 -0.23980014 0.13884164 251 SER AAA N +1999 C CA . SER A 251 ? 1.55320168 1.36428618 1.35935211 -0.00388490 -0.25527138 0.14328536 251 SER AAA CA +2000 C C . SER A 251 ? 1.58168316 1.38437080 1.34186244 -0.01371461 -0.24626395 0.16280845 251 SER AAA C +2001 O O . SER A 251 ? 1.62781477 1.41429222 1.35756600 -0.00934122 -0.26106498 0.17604484 251 SER AAA O +2002 C CB . SER A 251 ? 1.51674712 1.35557616 1.33533120 0.00402707 -0.25693464 0.12044090 251 SER AAA CB +2003 O OG . SER A 251 ? 1.49666214 1.34524119 1.35756111 0.01126791 -0.26073986 0.10198175 251 SER AAA OG +2004 N N . SER A 252 ? 1.56458867 1.37898970 1.31967318 -0.02649477 -0.22213331 0.16371514 252 SER AAA N +2005 C CA . SER A 252 ? 1.60423684 1.41327035 1.31896663 -0.03754266 -0.20932212 0.18066654 252 SER AAA CA +2006 C C . SER A 252 ? 1.69769347 1.47320569 1.39585376 -0.04342020 -0.21350461 0.20663884 252 SER AAA C +2007 O O . SER A 252 ? 1.76068783 1.52644300 1.48225820 -0.04972490 -0.20690888 0.21090682 252 SER AAA O +2008 C CB . SER A 252 ? 1.57123482 1.40153432 1.29264903 -0.04904592 -0.18317324 0.17308262 252 SER AAA CB +2009 O OG . SER A 252 ? 1.57307625 1.39784777 1.25925291 -0.06096830 -0.16871691 0.18946481 252 SER AAA OG +2010 N N . GLU A 253 ? 1.73218966 1.48962951 1.38931060 -0.04134622 -0.22461374 0.22386520 253 GLU AAA N +2011 C CA . GLU A 253 ? 1.77597642 1.49817753 1.41168356 -0.04672912 -0.22941682 0.25119165 253 GLU AAA CA +2012 C C . GLU A 253 ? 1.76228774 1.48274124 1.37379265 -0.06479999 -0.20317140 0.26634076 253 GLU AAA C +2013 O O . GLU A 253 ? 1.78022707 1.47445226 1.38515866 -0.07383297 -0.19913054 0.28735617 253 GLU AAA O +2014 C CB . GLU A 253 ? 1.85754168 1.55995369 1.45706058 -0.03583730 -0.25358135 0.26363474 253 GLU AAA CB +2015 C CG . GLU A 253 ? 1.91911495 1.57996202 1.49994993 -0.03807459 -0.26434386 0.29220793 253 GLU AAA CG +2016 C CD . GLU A 253 ? 1.92716718 1.56954312 1.55061173 -0.03230709 -0.27872685 0.29138592 253 GLU AAA CD +2017 O OE1 . GLU A 253 ? 1.88414335 1.54721761 1.55290866 -0.02695774 -0.27901137 0.26783517 253 GLU AAA OE1 +2018 O OE2 . GLU A 253 ? 1.97219491 1.57860053 1.58267903 -0.03306024 -0.28965527 0.31441274 253 GLU AAA OE2 +2019 N N . SER A 254 ? 1.72514343 1.47361314 1.32541251 -0.07023664 -0.18504028 0.25503397 254 SER AAA N +2020 C CA . SER A 254 ? 1.73937130 1.49214780 1.32292044 -0.08716777 -0.15818289 0.26466107 254 SER AAA CA +2021 C C . SER A 254 ? 1.74996734 1.50419819 1.37512970 -0.09667549 -0.14387318 0.26152882 254 SER AAA C +2022 O O . SER A 254 ? 1.76243341 1.50352764 1.38066077 -0.11060017 -0.12872376 0.27787077 254 SER AAA O +2023 C CB . SER A 254 ? 1.70097208 1.48498631 1.26944268 -0.08886594 -0.14407805 0.24957769 254 SER AAA CB +2024 O OG . SER A 254 ? 1.64215577 1.45282555 1.24864519 -0.08164646 -0.14473914 0.22321953 254 SER AAA OG +2025 N N . ALA A 255 ? 1.73374677 1.50418758 1.40192509 -0.08909728 -0.14873233 0.24001978 255 ALA AAA N +2026 C CA . ALA A 255 ? 1.71284461 1.48700881 1.42176032 -0.09563192 -0.13805164 0.23340797 255 ALA AAA CA +2027 C C . ALA A 255 ? 1.76318252 1.50457931 1.48190808 -0.09905404 -0.14623216 0.25138274 255 ALA AAA C +2028 O O . ALA A 255 ? 1.74129891 1.47840285 1.47834921 -0.11070602 -0.13235125 0.25599167 255 ALA AAA O +2029 C CB . ALA A 255 ? 1.67214334 1.46725059 1.41827106 -0.08482091 -0.14456593 0.20806554 255 ALA AAA CB +2030 N N . ARG A 256 ? 1.85411942 1.57257235 1.56258535 -0.08853237 -0.16952370 0.26058149 256 ARG AAA N +2031 C CA . ARG A 256 ? 1.92340565 1.60748935 1.64062250 -0.08981881 -0.18076926 0.27802470 256 ARG AAA CA +2032 C C . ARG A 256 ? 1.92678678 1.59199500 1.62169838 -0.10746101 -0.16310492 0.30237830 256 ARG AAA C +2033 O O . ARG A 256 ? 1.91825438 1.56839418 1.63845801 -0.11585544 -0.15799889 0.30906308 256 ARG AAA O +2034 C CB . ARG A 256 ? 2.02255082 1.68434644 1.72202313 -0.07566012 -0.20852527 0.28671443 256 ARG AAA CB +2035 C CG . ARG A 256 ? 2.06794167 1.73182011 1.80714595 -0.06011126 -0.22963747 0.26859576 256 ARG AAA CG +2036 C CD . ARG A 256 ? 2.07138896 1.77141535 1.82954264 -0.05105366 -0.22884622 0.24004735 256 ARG AAA CD +2037 N NE . ARG A 256 ? 2.09303951 1.81921124 1.87073791 -0.06020610 -0.20572285 0.22595714 256 ARG AAA NE +2038 C CZ . ARG A 256 ? 2.13122177 1.85756588 1.94336987 -0.06565398 -0.19774625 0.22033569 256 ARG AAA CZ +2039 N NH1 . ARG A 256 ? 2.13673592 1.88592720 1.96063733 -0.07403044 -0.17724493 0.20952468 256 ARG AAA NH1 +2040 N NH2 . ARG A 256 ? 2.14539814 1.84857225 1.98033786 -0.06260031 -0.21081702 0.22530098 256 ARG AAA NH2 +2041 N N . ASN A 257 ? 1.94064140 1.60728955 1.58880484 -0.11310267 -0.15353878 0.31463471 257 ASN AAA N +2042 C CA . ASN A 257 ? 1.97048950 1.61961913 1.59095478 -0.13023618 -0.13512868 0.33889741 257 ASN AAA CA +2043 C C . ASN A 257 ? 1.94891262 1.61068010 1.60495818 -0.14508319 -0.11151744 0.33243313 257 ASN AAA C +2044 O O . ASN A 257 ? 1.98000669 1.61914420 1.64202428 -0.15753736 -0.10316817 0.34978634 257 ASN AAA O +2045 C CB . ASN A 257 ? 1.96906495 1.62821043 1.53682184 -0.13396601 -0.12423583 0.34586659 257 ASN AAA CB +2046 C CG . ASN A 257 ? 1.97617722 1.62148023 1.50515842 -0.11960146 -0.14839086 0.35338259 257 ASN AAA CG +2047 O OD1 . ASN A 257 ? 1.95608306 1.62467086 1.47132897 -0.11046810 -0.15307474 0.33791173 257 ASN AAA OD1 +2048 N ND2 . ASN A 257 ? 2.01266766 1.61972332 1.52531874 -0.11710923 -0.16479655 0.37649980 257 ASN AAA ND2 +2049 N N . TYR A 258 ? 1.90718460 1.60455608 1.58784986 -0.14340061 -0.10162233 0.30716863 258 TYR AAA N +2050 C CA . TYR A 258 ? 1.88515747 1.59914541 1.59786284 -0.15609108 -0.07976942 0.29819974 258 TYR AAA CA +2051 C C . TYR A 258 ? 1.85805225 1.55940866 1.61806726 -0.15546024 -0.08800827 0.29394585 258 TYR AAA C +2052 O O . TYR A 258 ? 1.86624014 1.55805683 1.64344192 -0.16925019 -0.07480903 0.30236250 258 TYR AAA O +2053 C CB . TYR A 258 ? 1.85480618 1.60809529 1.57801998 -0.15224329 -0.07008921 0.27277777 258 TYR AAA CB +2054 C CG . TYR A 258 ? 1.84242749 1.61567307 1.59680700 -0.16387206 -0.04848487 0.26180303 258 TYR AAA CG +2055 C CD1 . TYR A 258 ? 1.87150955 1.64015067 1.61806476 -0.18146858 -0.02689806 0.27562797 258 TYR AAA CD1 +2056 C CD2 . TYR A 258 ? 1.79394150 1.59091568 1.58549654 -0.15715513 -0.04956538 0.23731995 258 TYR AAA CD2 +2057 C CE1 . TYR A 258 ? 1.86018991 1.64862788 1.63882422 -0.19163185 -0.00804827 0.26390538 258 TYR AAA CE1 +2058 C CE2 . TYR A 258 ? 1.78143799 1.59656394 1.60170507 -0.16642319 -0.03204951 0.22656074 258 TYR AAA CE2 +2059 C CZ . TYR A 258 ? 1.82440686 1.63602757 1.64003396 -0.18346938 -0.01176471 0.23908913 258 TYR AAA CZ +2060 O OH . TYR A 258 ? 1.85249066 1.68348217 1.70004511 -0.19213738 0.00459136 0.22682168 258 TYR AAA OH +2061 N N . ILE A 259 ? 1.81672120 1.51873648 1.59860325 -0.13964248 -0.10943487 0.27990630 259 ILE AAA N +2062 C CA . ILE A 259 ? 1.79430413 1.48977625 1.62278938 -0.13675764 -0.11795159 0.27023509 259 ILE AAA CA +2063 C C . ILE A 259 ? 1.80903828 1.46659064 1.64059901 -0.14422393 -0.12316038 0.29291466 259 ILE AAA C +2064 O O . ILE A 259 ? 1.80316687 1.45542300 1.66901731 -0.15252203 -0.11684792 0.29104897 259 ILE AAA O +2065 C CB . ILE A 259 ? 1.77308917 1.47707486 1.61955523 -0.11787045 -0.13927919 0.25094423 259 ILE AAA CB +2066 C CG1 . ILE A 259 ? 1.70716631 1.44773483 1.57253122 -0.11346930 -0.13086113 0.22463267 259 ILE AAA CG1 +2067 C CG2 . ILE A 259 ? 1.78639126 1.46862531 1.66686559 -0.11242820 -0.15595964 0.25002444 259 ILE AAA CG2 +2068 C CD1 . ILE A 259 ? 1.71666467 1.47966540 1.55111933 -0.11396145 -0.12007799 0.22110949 259 ILE AAA CD1 +2069 N N . GLN A 260 ? 1.82570624 1.45617640 1.62190247 -0.14092445 -0.13553613 0.31406027 260 GLN AAA N +2070 C CA . GLN A 260 ? 1.84771609 1.43782210 1.64444053 -0.14597635 -0.14380403 0.33720055 260 GLN AAA CA +2071 C C . GLN A 260 ? 1.89192355 1.46927297 1.67019570 -0.16702098 -0.12001006 0.35948232 260 GLN AAA C +2072 O O . GLN A 260 ? 1.91836786 1.46233511 1.70138216 -0.17513224 -0.12165365 0.37941629 260 GLN AAA O +2073 C CB . GLN A 260 ? 1.86388206 1.42898893 1.62891221 -0.13283566 -0.16814789 0.35119811 260 GLN AAA CB +2074 C CG . GLN A 260 ? 1.82637715 1.40051126 1.61638069 -0.11258724 -0.19255126 0.32973495 260 GLN AAA CG +2075 C CD . GLN A 260 ? 1.86659122 1.41912174 1.62626123 -0.09899927 -0.21706149 0.34174001 260 GLN AAA CD +2076 O OE1 . GLN A 260 ? 1.87699795 1.43687332 1.59527946 -0.09607352 -0.21713246 0.34675679 260 GLN AAA OE1 +2077 N NE2 . GLN A 260 ? 1.88760507 1.41350770 1.66884995 -0.08986063 -0.23922864 0.34526202 260 GLN AAA NE2 +2078 N N . SER A 261 ? 1.89153004 1.49510479 1.64959550 -0.17594667 -0.09757394 0.35587388 261 SER AAA N +2079 C CA . SER A 261 ? 1.90330839 1.50163436 1.64762020 -0.19674721 -0.07120616 0.37290344 261 SER AAA CA +2080 C C . SER A 261 ? 1.84197831 1.45816839 1.63684177 -0.20785579 -0.05443487 0.35753855 261 SER AAA C +2081 O O . SER A 261 ? 1.85808349 1.46724439 1.65604806 -0.22613744 -0.03357539 0.37017205 261 SER AAA O +2082 C CB . SER A 261 ? 1.90927315 1.52675283 1.60721660 -0.20062727 -0.05552758 0.37588122 261 SER AAA CB +2083 O OG . SER A 261 ? 1.82765269 1.48633099 1.54221439 -0.19522014 -0.04884321 0.34789991 261 SER AAA OG +2084 N N . LEU A 262 ? 1.76261616 1.40219057 1.59651995 -0.19676639 -0.06346033 0.33000553 262 LEU AAA N +2085 C CA . LEU A 262 ? 1.70918655 1.36736465 1.59114671 -0.20438540 -0.05125997 0.31254572 262 LEU AAA CA +2086 C C . LEU A 262 ? 1.74882877 1.38024771 1.66906583 -0.20656985 -0.06206144 0.31665334 262 LEU AAA C +2087 O O . LEU A 262 ? 1.76659155 1.36941803 1.68055880 -0.19814420 -0.08226520 0.32765216 262 LEU AAA O +2088 C CB . LEU A 262 ? 1.59844828 1.29184055 1.50024056 -0.19085315 -0.05667642 0.28226271 262 LEU AAA CB +2089 C CG . LEU A 262 ? 1.54865623 1.27176082 1.42164040 -0.18966711 -0.04416861 0.27426440 262 LEU AAA CG +2090 C CD1 . LEU A 262 ? 1.48675203 1.24125934 1.38458836 -0.17767227 -0.04872709 0.24533336 262 LEU AAA CD1 +2091 C CD2 . LEU A 262 ? 1.55693984 1.28980970 1.42173648 -0.20827800 -0.01637695 0.28190273 262 LEU AAA CD2 +2092 N N . ALA A 263 ? 1.75165832 1.39314187 1.71319342 -0.21768397 -0.04892861 0.30662215 263 ALA AAA N +2093 C CA . ALA A 263 ? 1.74907041 1.37021136 1.75431585 -0.21999842 -0.05825457 0.30519390 263 ALA AAA CA +2094 C C . ALA A 263 ? 1.70564818 1.33815396 1.73989725 -0.20103586 -0.08021892 0.27990839 263 ALA AAA C +2095 O O . ALA A 263 ? 1.60912442 1.27445316 1.65083313 -0.19327530 -0.07829890 0.25727022 263 ALA AAA O +2096 C CB . ALA A 263 ? 1.73332310 1.36477733 1.77362275 -0.23773986 -0.03711862 0.30044785 263 ALA AAA CB +2097 N N . GLN A 264 ? 1.75741851 1.36163867 1.80733418 -0.19379896 -0.10061065 0.28431356 264 GLN AAA N +2098 C CA . GLN A 264 ? 1.73263073 1.34438419 1.81005883 -0.17603278 -0.12163178 0.26128787 264 GLN AAA CA +2099 C C . GLN A 264 ? 1.69303834 1.32008433 1.82100010 -0.17974295 -0.11749275 0.23945600 264 GLN AAA C +2100 O O . GLN A 264 ? 1.66549623 1.27843726 1.81797218 -0.19399589 -0.10909955 0.24683587 264 GLN AAA O +2101 C CB . GLN A 264 ? 1.76426291 1.34014487 1.84271526 -0.16719921 -0.14467642 0.27304357 264 GLN AAA CB +2102 C CG . GLN A 264 ? 1.80038989 1.35879505 1.82908165 -0.16211700 -0.15212092 0.29477200 264 GLN AAA CG +2103 C CD . GLN A 264 ? 1.79465854 1.37921345 1.80259991 -0.14603466 -0.16000764 0.27944314 264 GLN AAA CD +2104 O OE1 . GLN A 264 ? 1.77819300 1.36766982 1.80427492 -0.13012394 -0.17826810 0.26224717 264 GLN AAA OE1 +2105 N NE2 . GLN A 264 ? 1.81154585 1.41304994 1.78202677 -0.15031257 -0.14583483 0.28511080 264 GLN AAA NE2 +2106 N N . MET A 265 ? 1.67665172 1.33235002 1.81944537 -0.16679236 -0.12356295 0.21247749 265 MET AAA N +2107 C CA . MET A 265 ? 1.64617467 1.31963861 1.83250070 -0.16757590 -0.12162535 0.18918428 265 MET AAA CA +2108 C C . MET A 265 ? 1.59594190 1.27776682 1.79937494 -0.14848445 -0.14142822 0.16607589 265 MET AAA C +2109 O O . MET A 265 ? 1.55591404 1.25151813 1.73630321 -0.13596672 -0.14687511 0.15948392 265 MET AAA O +2110 C CB . MET A 265 ? 1.62650204 1.33354020 1.81016779 -0.17400567 -0.10216488 0.17856511 265 MET AAA CB +2111 C CG . MET A 265 ? 1.62710404 1.34763479 1.76503778 -0.17288595 -0.09250749 0.18722314 265 MET AAA CG +2112 S SD . MET A 265 ? 1.61032164 1.36573362 1.74826157 -0.18339099 -0.06774926 0.17788084 265 MET AAA SD +2113 C CE . MET A 265 ? 1.63465405 1.37066889 1.75965858 -0.20616090 -0.04738461 0.20606537 265 MET AAA CE +2114 N N . PRO A 266 ? 1.59043336 1.26409996 1.83511615 -0.14592850 -0.15235843 0.15265633 266 PRO AAA N +2115 C CA . PRO A 266 ? 1.56197083 1.24324775 1.82316542 -0.12805469 -0.17035265 0.12985210 266 PRO AAA CA +2116 C C . PRO A 266 ? 1.53121698 1.24852717 1.79694819 -0.12072854 -0.16556263 0.10471313 266 PRO AAA C +2117 O O . PRO A 266 ? 1.52284789 1.25854647 1.78611422 -0.12963265 -0.14974801 0.10325838 266 PRO AAA O +2118 C CB . PRO A 266 ? 1.57091093 1.23099375 1.87505913 -0.13051549 -0.18102825 0.12476180 266 PRO AAA CB +2119 C CG . PRO A 266 ? 1.59014678 1.24821162 1.91030908 -0.14993882 -0.16409086 0.13336906 266 PRO AAA CG +2120 C CD . PRO A 266 ? 1.61428058 1.27132308 1.89293432 -0.16037159 -0.14750934 0.15775111 266 PRO AAA CD +2121 N N . LYS A 267 ? 1.53482747 1.26123500 1.80725276 -0.10429777 -0.17934544 0.08510618 267 LYS AAA N +2122 C CA . LYS A 267 ? 1.49424124 1.25173819 1.76624501 -0.09533997 -0.17654553 0.06233232 267 LYS AAA CA +2123 C C . LYS A 267 ? 1.43623948 1.20276129 1.74427581 -0.09826757 -0.17628913 0.04425287 267 LYS AAA C +2124 O O . LYS A 267 ? 1.43056273 1.18138683 1.76947212 -0.09801602 -0.18706298 0.03847649 267 LYS AAA O +2125 C CB . LYS A 267 ? 1.51110220 1.27370000 1.77822053 -0.07760622 -0.19027649 0.04804971 267 LYS AAA CB +2126 C CG . LYS A 267 ? 1.51077974 1.30348194 1.76837218 -0.06808313 -0.18597299 0.02830675 267 LYS AAA CG +2127 C CD . LYS A 267 ? 1.50129843 1.29913330 1.76428795 -0.05174201 -0.19873562 0.00984653 267 LYS AAA CD +2128 C CE . LYS A 267 ? 1.50070846 1.29733944 1.79785788 -0.04669013 -0.20879522 -0.01031427 267 LYS AAA CE +2129 N NZ . LYS A 267 ? 1.46835458 1.28723860 1.77057433 -0.04639377 -0.20204784 -0.02669877 267 LYS AAA NZ +2130 N N . MET A 268 ? 1.38796818 1.17982924 1.69270897 -0.10030945 -0.16506362 0.03447452 268 MET AAA N +2131 C CA . MET A 268 ? 1.37502158 1.18001509 1.71115255 -0.10020175 -0.16657472 0.01398116 268 MET AAA CA +2132 C C . MET A 268 ? 1.32765937 1.14559102 1.66618800 -0.08269648 -0.17889544 -0.00989212 268 MET AAA C +2133 O O . MET A 268 ? 1.26016998 1.08943534 1.57121444 -0.07312206 -0.17808446 -0.01215958 268 MET AAA O +2134 C CB . MET A 268 ? 1.36330736 1.19065416 1.69476819 -0.10781910 -0.15107587 0.01219389 268 MET AAA CB +2135 C CG . MET A 268 ? 1.39695835 1.21599662 1.74070978 -0.12666599 -0.13784885 0.02803843 268 MET AAA CG +2136 S SD . MET A 268 ? 1.40915990 1.25674200 1.77106595 -0.13330987 -0.12541071 0.01393747 268 MET AAA SD +2137 C CE . MET A 268 ? 1.42799735 1.27569699 1.76567793 -0.15015276 -0.10278951 0.03888423 268 MET AAA CE +2138 N N . ASN A 269 ? 1.33814847 1.15449214 1.70991528 -0.07898803 -0.18967628 -0.02813254 269 ASN AAA N +2139 C CA . ASN A 269 ? 1.31974316 1.15256727 1.69386673 -0.06376863 -0.19875884 -0.05334120 269 ASN AAA CA +2140 C C . ASN A 269 ? 1.25668764 1.11469412 1.62165976 -0.06366668 -0.18967785 -0.06232179 269 ASN AAA C +2141 O O . ASN A 269 ? 1.24115562 1.10324717 1.62131834 -0.07483478 -0.18220752 -0.05941393 269 ASN AAA O +2142 C CB . ASN A 269 ? 1.38765168 1.21175849 1.79937816 -0.05955297 -0.21354337 -0.07143924 269 ASN AAA CB +2143 C CG . ASN A 269 ? 1.43636286 1.27735651 1.84647179 -0.04321635 -0.22271086 -0.09787725 269 ASN AAA CG +2144 O OD1 . ASN A 269 ? 1.43526006 1.28751385 1.86413860 -0.04094721 -0.22706226 -0.11643089 269 ASN AAA OD1 +2145 N ND2 . ASN A 269 ? 1.46607542 1.30939841 1.85343242 -0.03177156 -0.22549024 -0.10016441 269 ASN AAA ND2 +2146 N N . PHE A 270 ? 1.18731356 1.06164575 1.52847004 -0.05101014 -0.19026566 -0.07327241 270 PHE AAA N +2147 C CA . PHE A 270 ? 1.13172114 1.02749181 1.45662594 -0.04985804 -0.18131183 -0.07779656 270 PHE AAA CA +2148 C C . PHE A 270 ? 1.13948750 1.04742980 1.48653865 -0.04510646 -0.18863928 -0.09994335 270 PHE AAA C +2149 O O . PHE A 270 ? 1.16408968 1.08800554 1.50642943 -0.04578422 -0.18290153 -0.10411359 270 PHE AAA O +2150 C CB . PHE A 270 ? 1.09869075 1.00426614 1.38790977 -0.03934183 -0.17796306 -0.07792085 270 PHE AAA CB +2151 C CG . PHE A 270 ? 1.07926178 0.97943407 1.34357750 -0.04481637 -0.16840333 -0.05686663 270 PHE AAA CG +2152 C CD1 . PHE A 270 ? 1.09137344 0.97534478 1.36130548 -0.05697241 -0.16489461 -0.03791840 270 PHE AAA CD1 +2153 C CD2 . PHE A 270 ? 1.03986669 0.95087159 1.27411008 -0.03779232 -0.16288275 -0.05610996 270 PHE AAA CD2 +2154 C CE1 . PHE A 270 ? 1.07577968 0.95520818 1.31989574 -0.06086114 -0.15743789 -0.01960363 270 PHE AAA CE1 +2155 C CE2 . PHE A 270 ? 1.03808367 0.94526321 1.25055659 -0.04215930 -0.15538751 -0.03884507 270 PHE AAA CE2 +2156 C CZ . PHE A 270 ? 1.05867457 0.95046222 1.27509642 -0.05319052 -0.15327780 -0.02100066 270 PHE AAA CZ +2157 N N . ALA A 271 ? 1.16824889 1.06875670 1.54031110 -0.03973856 -0.20230281 -0.11505841 271 ALA AAA N +2158 C CA . ALA A 271 ? 1.17580342 1.08669829 1.57187819 -0.03553712 -0.21121280 -0.13705768 271 ALA AAA CA +2159 C C . ALA A 271 ? 1.16279185 1.07668102 1.58442855 -0.04972429 -0.20470475 -0.13233024 271 ALA AAA C +2160 O O . ALA A 271 ? 1.10037899 1.03122306 1.52668059 -0.04750848 -0.20488638 -0.14416219 271 ALA AAA O +2161 C CB . ALA A 271 ? 1.18487263 1.08515131 1.60652947 -0.02913802 -0.22659245 -0.15298747 271 ALA AAA CB +2162 N N . ASN A 272 ? 1.20039630 1.09744847 1.63788342 -0.06418826 -0.19869319 -0.11463643 272 ASN AAA N +2163 C CA . ASN A 272 ? 1.23273957 1.13048542 1.69806433 -0.07991378 -0.19045223 -0.10893536 272 ASN AAA CA +2164 C C . ASN A 272 ? 1.18756306 1.10329831 1.63306546 -0.08420523 -0.17596316 -0.10169473 272 ASN AAA C +2165 O O . ASN A 272 ? 1.17419481 1.10314739 1.64202964 -0.08981798 -0.17270090 -0.10984116 272 ASN AAA O +2166 C CB . ASN A 272 ? 1.29550898 1.16924882 1.77295601 -0.09498179 -0.18425268 -0.08717585 272 ASN AAA CB +2167 C CG . ASN A 272 ? 1.33981490 1.19301295 1.84387398 -0.09266894 -0.19859652 -0.09338161 272 ASN AAA CG +2168 O OD1 . ASN A 272 ? 1.36785460 1.22287154 1.90844750 -0.09200689 -0.20837457 -0.11211479 272 ASN AAA OD1 +2169 N ND2 . ASN A 272 ? 1.35834920 1.19189715 1.84626174 -0.09109276 -0.20085648 -0.07868381 272 ASN AAA ND2 +2170 N N . VAL A 273 ? 1.15944064 1.07562530 1.56555724 -0.08163365 -0.16763183 -0.08711294 273 VAL AAA N +2171 C CA . VAL A 273 ? 1.12579739 1.05784678 1.51118326 -0.08496432 -0.15395263 -0.08000250 273 VAL AAA CA +2172 C C . VAL A 273 ? 1.10397542 1.05644751 1.48579407 -0.07211827 -0.16052112 -0.10052364 273 VAL AAA C +2173 O O . VAL A 273 ? 1.14592779 1.11277473 1.54411161 -0.07579866 -0.15714160 -0.10783395 273 VAL AAA O +2174 C CB . VAL A 273 ? 1.11620116 1.04327166 1.46131277 -0.08417312 -0.14534073 -0.06146592 273 VAL AAA CB +2175 C CG1 . VAL A 273 ? 1.10365987 1.04668832 1.42954314 -0.08826984 -0.13089173 -0.05472669 273 VAL AAA CG1 +2176 C CG2 . VAL A 273 ? 1.14273608 1.04706907 1.48758364 -0.09426780 -0.14232403 -0.04138587 273 VAL AAA CG2 +2177 N N . PHE A 274 ? 1.06334186 1.01640415 1.42439365 -0.05690239 -0.17020838 -0.11000831 274 PHE AAA N +2178 C CA . PHE A 274 ? 1.04105628 1.01053286 1.38785934 -0.04349429 -0.17562267 -0.12591711 274 PHE AAA CA +2179 C C . PHE A 274 ? 1.04581976 1.01785195 1.41832209 -0.03542854 -0.19200566 -0.14903338 274 PHE AAA C +2180 O O . PHE A 274 ? 0.98777378 0.96022117 1.34631979 -0.02177393 -0.20205766 -0.16156618 274 PHE AAA O +2181 C CB . PHE A 274 ? 1.02571476 0.99476457 1.33238804 -0.03281874 -0.17391181 -0.12165874 274 PHE AAA CB +2182 C CG . PHE A 274 ? 0.98385572 0.95058417 1.26691747 -0.04031817 -0.15931492 -0.10060479 274 PHE AAA CG +2183 C CD1 . PHE A 274 ? 0.95066851 0.92913502 1.22595608 -0.04552270 -0.14820635 -0.09448851 274 PHE AAA CD1 +2184 C CD2 . PHE A 274 ? 0.95601946 0.90911168 1.22648656 -0.04187425 -0.15761185 -0.08804037 274 PHE AAA CD2 +2185 C CE1 . PHE A 274 ? 0.93357712 0.91055214 1.18724513 -0.05216473 -0.13524234 -0.07676203 274 PHE AAA CE1 +2186 C CE2 . PHE A 274 ? 0.96407896 0.91550589 1.21253431 -0.04820399 -0.14562990 -0.06990919 274 PHE AAA CE2 +2187 C CZ . PHE A 274 ? 0.95097613 0.91447496 1.19043362 -0.05346067 -0.13422406 -0.06451479 274 PHE AAA CZ +2188 N N . ILE A 275 ? 1.09591997 1.07051969 1.50673616 -0.04437898 -0.19395241 -0.15527678 275 ILE AAA N +2189 C CA . ILE A 275 ? 1.14208162 1.11870599 1.58403766 -0.03862609 -0.21011734 -0.17796227 275 ILE AAA CA +2190 C C . ILE A 275 ? 1.15010107 1.14299917 1.57584238 -0.02249543 -0.22009921 -0.19674458 275 ILE AAA C +2191 O O . ILE A 275 ? 1.13914287 1.14442682 1.54902387 -0.02093902 -0.21390595 -0.19375244 275 ILE AAA O +2192 C CB . ILE A 275 ? 1.15480793 1.13137150 1.64473593 -0.05331796 -0.20858522 -0.18024822 275 ILE AAA CB +2193 C CG1 . ILE A 275 ? 1.14815199 1.13439476 1.64104581 -0.06615922 -0.19190249 -0.16706300 275 ILE AAA CG1 +2194 C CG2 . ILE A 275 ? 1.14543617 1.10043931 1.65766966 -0.06313537 -0.20914006 -0.17175943 275 ILE AAA CG2 +2195 C CD1 . ILE A 275 ? 1.13220298 1.13883114 1.60788417 -0.05711944 -0.19162886 -0.17515987 275 ILE AAA CD1 +2196 N N . GLY A 276 ? 1.12833774 1.11993468 1.55609703 -0.00993310 -0.23581006 -0.21584933 276 GLY AAA N +2197 C CA . GLY A 276 ? 1.11065495 1.11519992 1.52155709 0.00638735 -0.24751201 -0.23483180 276 GLY AAA CA +2198 C C . GLY A 276 ? 1.08191645 1.08717144 1.44172525 0.01767752 -0.24264392 -0.22832054 276 GLY AAA C +2199 O O . GLY A 276 ? 1.09163594 1.10500169 1.42977357 0.03175253 -0.25106078 -0.24139801 276 GLY AAA O +2200 N N . ALA A 277 ? 1.02837837 1.02451932 1.36918330 0.01146730 -0.22932576 -0.20825560 277 ALA AAA N +2201 C CA . ALA A 277 ? 0.97547722 0.97287261 1.27176976 0.01932557 -0.22176194 -0.19996153 277 ALA AAA CA +2202 C C . ALA A 277 ? 0.94852531 0.94258845 1.22757769 0.03257567 -0.23014139 -0.21290182 277 ALA AAA C +2203 O O . ALA A 277 ? 0.94229954 0.93078572 1.24430656 0.03418669 -0.24044901 -0.22531554 277 ALA AAA O +2204 C CB . ALA A 277 ? 0.96108150 0.95086014 1.24689460 0.00840398 -0.20634443 -0.17663123 277 ALA AAA CB +2205 N N . ASN A 278 ? 0.90538955 0.90307242 1.14452875 0.04174216 -0.22481754 -0.21028624 278 ASN AAA N +2206 C CA . ASN A 278 ? 0.88891947 0.88364118 1.10691142 0.05220462 -0.22699143 -0.21828197 278 ASN AAA CA +2207 C C . ASN A 278 ? 0.89847100 0.88208336 1.12835801 0.04484608 -0.22194584 -0.20832980 278 ASN AAA C +2208 O O . ASN A 278 ? 0.86649895 0.84604400 1.09350657 0.03501390 -0.21070978 -0.18904510 278 ASN AAA O +2209 C CB . ASN A 278 ? 0.85675961 0.85637522 1.03047967 0.06047496 -0.21855028 -0.21349840 278 ASN AAA CB +2210 C CG . ASN A 278 ? 0.84819239 0.84679067 0.99918282 0.07131825 -0.21909958 -0.22342269 278 ASN AAA CG +2211 O OD1 . ASN A 278 ? 0.82827055 0.82112682 0.99173790 0.06982429 -0.21928704 -0.22535339 278 ASN AAA OD1 +2212 N ND2 . ASN A 278 ? 0.85002577 0.85383606 0.96755511 0.08241715 -0.21917832 -0.22986370 278 ASN AAA ND2 +2213 N N . PRO A 279 ? 0.88811934 0.86623341 1.13253224 0.04978839 -0.23109290 -0.22171682 279 PRO AAA N +2214 C CA . PRO A 279 ? 0.87637246 0.84282762 1.13274980 0.04457731 -0.22846207 -0.21321048 279 PRO AAA CA +2215 C C . PRO A 279 ? 0.85521650 0.82194483 1.08111048 0.04636990 -0.21626244 -0.20121256 279 PRO AAA C +2216 O O . PRO A 279 ? 0.84823024 0.80630040 1.08003354 0.03879027 -0.21104248 -0.18629180 279 PRO AAA O +2217 C CB . PRO A 279 ? 0.89416730 0.85741526 1.17011666 0.05288342 -0.24216980 -0.23493196 279 PRO AAA CB +2218 C CG . PRO A 279 ? 0.89421123 0.86976379 1.15271199 0.06541751 -0.24891719 -0.25465217 279 PRO AAA CG +2219 C CD . PRO A 279 ? 0.89249527 0.87513494 1.14371753 0.06115076 -0.24554425 -0.24660563 279 PRO AAA CD +2220 N N . LEU A 280 ? 0.83797574 0.81409276 1.03152573 0.05630241 -0.21197766 -0.20772323 280 LEU AAA N +2221 C CA . LEU A 280 ? 0.84076977 0.81867456 1.00660884 0.05764016 -0.19927134 -0.19763052 280 LEU AAA CA +2222 C C . LEU A 280 ? 0.79423130 0.77164304 0.95167881 0.04734933 -0.18810645 -0.17594917 280 LEU AAA C +2223 O O . LEU A 280 ? 0.77273136 0.74689656 0.92395461 0.04314607 -0.17993674 -0.16356106 280 LEU AAA O +2224 C CB . LEU A 280 ? 0.86336893 0.85040641 0.99615371 0.06937737 -0.19608557 -0.20861425 280 LEU AAA CB +2225 C CG . LEU A 280 ? 0.88191599 0.87112474 1.01535141 0.08055009 -0.20375505 -0.23041514 280 LEU AAA CG +2226 C CD1 . LEU A 280 ? 0.88908362 0.88640356 0.98408866 0.09109914 -0.19843626 -0.23839973 280 LEU AAA CD1 +2227 C CD2 . LEU A 280 ? 0.88183367 0.86657619 1.02863097 0.08002596 -0.20173487 -0.23124886 280 LEU AAA CD2 +2228 N N . ALA A 281 ? 0.75595409 0.73757011 0.91422939 0.04398691 -0.18844339 -0.17308474 281 ALA AAA N +2229 C CA . ALA A 281 ? 0.75425816 0.73666918 0.90785313 0.03413529 -0.17834243 -0.15488751 281 ALA AAA CA +2230 C C . ALA A 281 ? 0.76766253 0.74040854 0.94349587 0.02239721 -0.17696115 -0.14188124 281 ALA AAA C +2231 O O . ALA A 281 ? 0.78161979 0.75184703 0.94636142 0.01708743 -0.16775760 -0.12710814 281 ALA AAA O +2232 C CB . ALA A 281 ? 0.75963700 0.74898708 0.91713130 0.03344247 -0.18104097 -0.15787840 281 ALA AAA CB +2233 N N . VAL A 282 ? 0.78360379 0.75021094 0.99031800 0.01850920 -0.18650272 -0.14750817 282 VAL AAA N +2234 C CA . VAL A 282 ? 0.77017969 0.72429121 0.99805850 0.00758863 -0.18630604 -0.13494706 282 VAL AAA CA +2235 C C . VAL A 282 ? 0.74871373 0.69531059 0.96679527 0.01028553 -0.18491030 -0.12922986 282 VAL AAA C +2236 O O . VAL A 282 ? 0.73041546 0.67118156 0.94234943 0.00290613 -0.17811844 -0.11210366 282 VAL AAA O +2237 C CB . VAL A 282 ? 0.79428899 0.74106419 1.05834818 0.00498345 -0.19818631 -0.14510749 282 VAL AAA CB +2238 C CG1 . VAL A 282 ? 0.81447136 0.74411660 1.09796262 -0.00462550 -0.19910568 -0.13190863 282 VAL AAA CG1 +2239 C CG2 . VAL A 282 ? 0.78722060 0.74173081 1.06745815 0.00017194 -0.19932359 -0.14984910 282 VAL AAA CG2 +2240 N N . ASP A 283 ? 0.75223970 0.69995552 0.96927202 0.02135777 -0.19173102 -0.14493114 283 ASP AAA N +2241 C CA . ASP A 283 ? 0.76524937 0.70729387 0.97956580 0.02540558 -0.19237778 -0.14406517 283 ASP AAA CA +2242 C C . ASP A 283 ? 0.72944713 0.67690349 0.91628909 0.02438159 -0.18000041 -0.13139756 283 ASP AAA C +2243 O O . ASP A 283 ? 0.71929950 0.65989888 0.90690243 0.02198743 -0.17900184 -0.12168935 283 ASP AAA O +2244 C CB . ASP A 283 ? 0.80692822 0.75319815 1.02357984 0.03802755 -0.19982100 -0.16607153 283 ASP AAA CB +2245 C CG . ASP A 283 ? 0.87804145 0.82272995 1.09118342 0.04367534 -0.19884574 -0.16824900 283 ASP AAA CG +2246 O OD1 . ASP A 283 ? 0.92346203 0.85652995 1.15034771 0.03884549 -0.20178877 -0.15743570 283 ASP AAA OD1 +2247 O OD2 . ASP A 283 ? 0.94094604 0.89590728 1.13781285 0.05302759 -0.19523762 -0.18100777 283 ASP AAA OD2 +2248 N N . LEU A 284 ? 0.72334605 0.68243665 0.88695729 0.02660131 -0.17161296 -0.13197714 284 LEU AAA N +2249 C CA . LEU A 284 ? 0.70581418 0.67020845 0.84521425 0.02529530 -0.15959686 -0.12109477 284 LEU AAA CA +2250 C C . LEU A 284 ? 0.72826850 0.68761098 0.86934465 0.01366105 -0.15453987 -0.10184065 284 LEU AAA C +2251 O O . LEU A 284 ? 0.70541358 0.66317701 0.83736384 0.01135858 -0.14945263 -0.09184317 284 LEU AAA O +2252 C CB . LEU A 284 ? 0.67150986 0.64694637 0.78725147 0.03041616 -0.15281406 -0.12608483 284 LEU AAA CB +2253 C CG . LEU A 284 ? 0.64044064 0.62114716 0.73230457 0.02887091 -0.13981991 -0.11572828 284 LEU AAA CG +2254 C CD1 . LEU A 284 ? 0.63615137 0.61679232 0.72441840 0.03226629 -0.13660240 -0.11724562 284 LEU AAA CD1 +2255 C CD2 . LEU A 284 ? 0.63299328 0.62137175 0.70226461 0.03441399 -0.13441959 -0.12028268 284 LEU AAA CD2 +2256 N N . LEU A 285 ? 0.73649937 0.69409138 0.88975471 0.00643184 -0.15590104 -0.09774718 285 LEU AAA N +2257 C CA . LEU A 285 ? 0.75311708 0.70730877 0.90639180 -0.00520836 -0.14928398 -0.08031445 285 LEU AAA CA +2258 C C . LEU A 285 ? 0.77543104 0.71552598 0.93785763 -0.01016626 -0.15306863 -0.06932522 285 LEU AAA C +2259 O O . LEU A 285 ? 0.77887696 0.71663374 0.92954242 -0.01636130 -0.14663740 -0.05456614 285 LEU AAA O +2260 C CB . LEU A 285 ? 0.74290913 0.69889796 0.91260898 -0.01184914 -0.15002239 -0.08106620 285 LEU AAA CB +2261 C CG . LEU A 285 ? 0.72174108 0.69138348 0.88090765 -0.00821473 -0.14592096 -0.08808853 285 LEU AAA CG +2262 C CD1 . LEU A 285 ? 0.75468349 0.72680497 0.93760401 -0.01309854 -0.14994743 -0.09339304 285 LEU AAA CD1 +2263 C CD2 . LEU A 285 ? 0.68082184 0.65692675 0.81833839 -0.01200774 -0.13346183 -0.07630792 285 LEU AAA CD2 +2264 N N . GLU A 286 ? 0.82534969 0.75559509 1.00819659 -0.00677030 -0.16433769 -0.07702837 286 GLU AAA N +2265 C CA . GLU A 286 ? 0.87209684 0.78616589 1.06557298 -0.01003206 -0.17053771 -0.06720487 286 GLU AAA CA +2266 C C . GLU A 286 ? 0.87773514 0.79334098 1.05242729 -0.00614718 -0.16750026 -0.06132698 286 GLU AAA C +2267 O O . GLU A 286 ? 0.90233338 0.80870736 1.07164013 -0.01192127 -0.16688715 -0.04566641 286 GLU AAA O +2268 C CB . GLU A 286 ? 0.90095377 0.80587119 1.12002718 -0.00415155 -0.18394977 -0.08061931 286 GLU AAA CB +2269 C CG . GLU A 286 ? 0.94278210 0.84458303 1.18564951 -0.00879522 -0.18862315 -0.08686538 286 GLU AAA CG +2270 C CD . GLU A 286 ? 0.99290866 0.87497079 1.25946975 -0.01851357 -0.19414259 -0.07552773 286 GLU AAA CD +2271 O OE1 . GLU A 286 ? 1.02054620 0.89244467 1.27766967 -0.02635053 -0.18962401 -0.05574377 286 GLU AAA OE1 +2272 O OE2 . GLU A 286 ? 0.99260539 0.86894381 1.28661990 -0.01845454 -0.20289955 -0.08646613 286 GLU AAA OE2 +2273 N N . LYS A 287 ? 0.85590953 0.78363466 1.02005577 0.00348461 -0.16520399 -0.07421985 287 LYS AAA N +2274 C CA . LYS A 287 ? 0.81654966 0.74808377 0.96803528 0.00814999 -0.16249922 -0.07297879 287 LYS AAA CA +2275 C C . LYS A 287 ? 0.77963114 0.71875513 0.90841323 0.00258052 -0.15069127 -0.06081681 287 LYS AAA C +2276 O O . LYS A 287 ? 0.77949631 0.71899629 0.89962256 0.00313431 -0.14917624 -0.05498056 287 LYS AAA O +2277 C CB . LYS A 287 ? 0.80428380 0.74635279 0.95443559 0.01923741 -0.16227694 -0.09190358 287 LYS AAA CB +2278 C CG . LYS A 287 ? 0.80031931 0.73605096 0.97346044 0.02576648 -0.17427465 -0.10630917 287 LYS AAA CG +2279 C CD . LYS A 287 ? 0.81088024 0.75830859 0.98022294 0.03625129 -0.17256591 -0.12623633 287 LYS AAA CD +2280 C CE . LYS A 287 ? 0.85095572 0.79239511 1.04476619 0.04311524 -0.18497676 -0.14174807 287 LYS AAA CE +2281 N NZ . LYS A 287 ? 0.87390298 0.82742977 1.06157970 0.05291775 -0.18269554 -0.16236632 287 LYS AAA NZ +2282 N N . MET A 288 ? 0.76760679 0.71327430 0.88866174 -0.00229077 -0.14317356 -0.05835192 288 MET AAA N +2283 C CA . MET A 288 ? 0.74371874 0.69679368 0.84552979 -0.00758670 -0.13205822 -0.04826697 288 MET AAA CA +2284 C C . MET A 288 ? 0.78510904 0.72931886 0.88749397 -0.01825027 -0.13119662 -0.03156162 288 MET AAA C +2285 O O . MET A 288 ? 0.76461506 0.71041858 0.85211521 -0.02179770 -0.12577920 -0.02158863 288 MET AAA O +2286 C CB . MET A 288 ? 0.73171848 0.69569480 0.82610828 -0.00717980 -0.12498499 -0.05388082 288 MET AAA CB +2287 C CG . MET A 288 ? 0.72090238 0.69319612 0.80645806 0.00285368 -0.12329868 -0.06760809 288 MET AAA CG +2288 S SD . MET A 288 ? 0.70013016 0.68208623 0.77477962 0.00465086 -0.11756520 -0.07283336 288 MET AAA SD +2289 C CE . MET A 288 ? 0.71241379 0.70215839 0.76265860 0.00757604 -0.10552593 -0.07066023 288 MET AAA CE +2290 N N . LEU A 289 ? 0.85840654 0.79321438 0.97788644 -0.02357522 -0.13616930 -0.02895303 289 LEU AAA N +2291 C CA . LEU A 289 ? 0.87943763 0.80584556 0.99901330 -0.03518723 -0.13280660 -0.01281220 289 LEU AAA CA +2292 C C . LEU A 289 ? 0.88150012 0.78899628 1.00847161 -0.03688458 -0.14237696 -0.00308611 289 LEU AAA C +2293 O O . LEU A 289 ? 0.91625869 0.81150496 1.05163157 -0.04597659 -0.14280917 0.00794130 289 LEU AAA O +2294 C CB . LEU A 289 ? 0.88121241 0.80988252 1.01670599 -0.04141640 -0.13028690 -0.01575345 289 LEU AAA CB +2295 C CG . LEU A 289 ? 0.86571145 0.81171334 0.99402905 -0.04017732 -0.12176816 -0.02343930 289 LEU AAA CG +2296 C CD1 . LEU A 289 ? 0.86908162 0.81751561 1.01808047 -0.04573354 -0.12153862 -0.02795985 289 LEU AAA CD1 +2297 C CD2 . LEU A 289 ? 0.86437750 0.81792724 0.97113156 -0.04496577 -0.11017714 -0.01323681 289 LEU AAA CD2 +2298 N N . VAL A 290 ? 0.86184895 0.76662993 0.98619062 -0.02823149 -0.14979219 -0.00695399 290 VAL AAA N +2299 C CA . VAL A 290 ? 0.89200211 0.77907258 1.01923156 -0.02836905 -0.15973611 0.00348086 290 VAL AAA CA +2300 C C . VAL A 290 ? 0.91419351 0.80068779 1.01702499 -0.03400657 -0.15381050 0.01955246 290 VAL AAA C +2301 O O . VAL A 290 ? 0.91674012 0.81844169 1.00351763 -0.03529947 -0.14312369 0.01843317 290 VAL AAA O +2302 C CB . VAL A 290 ? 0.91634524 0.80267572 1.05369496 -0.01613176 -0.17061648 -0.00926167 290 VAL AAA CB +2303 C CG1 . VAL A 290 ? 0.90447867 0.80743635 1.02663338 -0.00959919 -0.16490659 -0.01662641 290 VAL AAA CG1 +2304 C CG2 . VAL A 290 ? 0.95662332 0.82247359 1.10220218 -0.01479172 -0.18406931 -0.00004897 290 VAL AAA CG2 +2305 N N . LEU A 291 ? 0.98728383 0.85533863 1.08667624 -0.03728643 -0.16110694 0.03455555 291 LEU AAA N +2306 C CA . LEU A 291 ? 1.02822328 0.89392626 1.10198641 -0.04326667 -0.15610275 0.05079762 291 LEU AAA CA +2307 C C . LEU A 291 ? 1.02633739 0.89464527 1.08886456 -0.03412722 -0.16368619 0.04872647 291 LEU AAA C +2308 O O . LEU A 291 ? 1.01883078 0.89516175 1.05944169 -0.03589613 -0.15783739 0.05406131 291 LEU AAA O +2309 C CB . LEU A 291 ? 1.07489181 0.91770321 1.14779723 -0.05270289 -0.15900971 0.06989222 291 LEU AAA CB +2310 C CG . LEU A 291 ? 1.11137033 0.95370305 1.15817153 -0.06383879 -0.14731279 0.08705658 291 LEU AAA CG +2311 C CD1 . LEU A 291 ? 1.09294641 0.95522004 1.13892674 -0.07057321 -0.13061541 0.08093181 291 LEU AAA CD1 +2312 C CD2 . LEU A 291 ? 1.16269457 0.97990221 1.20871365 -0.07343950 -0.14959852 0.10665688 291 LEU AAA CD2 +2313 N N . ASP A 292 ? 1.03747845 0.90018272 1.11737740 -0.02416499 -0.17683640 0.03926040 292 ASP AAA N +2314 C CA . ASP A 292 ? 1.05294120 0.91918266 1.12902963 -0.01468200 -0.18531884 0.03444562 292 ASP AAA CA +2315 C C . ASP A 292 ? 0.98902136 0.87934345 1.06489205 -0.00941281 -0.17621434 0.01743527 292 ASP AAA C +2316 O O . ASP A 292 ? 0.96224886 0.86053360 1.05361962 -0.00514289 -0.17403729 0.00267192 292 ASP AAA O +2317 C CB . ASP A 292 ? 1.11460149 0.96602786 1.21261764 -0.00601075 -0.20268141 0.02981304 292 ASP AAA CB +2318 C CG . ASP A 292 ? 1.15264750 1.00384057 1.24845374 0.00329011 -0.21447694 0.02781070 292 ASP AAA CG +2319 O OD1 . ASP A 292 ? 1.13856781 1.00420558 1.21788096 0.00375859 -0.20850098 0.02667473 292 ASP AAA OD1 +2320 O OD2 . ASP A 292 ? 1.18863761 1.02495229 1.30101442 0.01020850 -0.23039001 0.02684810 292 ASP AAA OD2 +2321 N N . SER A 293 ? 0.97169197 0.87252474 1.02930093 -0.00961255 -0.17129228 0.01965685 293 SER AAA N +2322 C CA . SER A 293 ? 0.93511307 0.85702956 0.99078995 -0.00614450 -0.16132230 0.00600754 293 SER AAA CA +2323 C C . SER A 293 ? 0.93757617 0.86556053 1.01195073 0.00463233 -0.16815346 -0.01030451 293 SER AAA C +2324 O O . SER A 293 ? 0.93503773 0.87908494 1.01155889 0.00763612 -0.15907553 -0.02305185 293 SER AAA O +2325 C CB . SER A 293 ? 0.94706780 0.87698495 0.98150468 -0.00933763 -0.15573022 0.01218413 293 SER AAA CB +2326 O OG . SER A 293 ? 0.99093896 0.91485703 1.02321827 -0.00416293 -0.16858518 0.01525507 293 SER AAA OG +2327 N N . ASP A 294 ? 0.95670754 0.87153864 1.04481959 0.01034359 -0.18371077 -0.00981069 294 ASP AAA N +2328 C CA . ASP A 294 ? 0.94397372 0.86483514 1.05356884 0.02082103 -0.19075593 -0.02656278 294 ASP AAA CA +2329 C C . ASP A 294 ? 0.88807470 0.81157017 1.01441050 0.02351019 -0.18756768 -0.03968628 294 ASP AAA C +2330 O O . ASP A 294 ? 0.85865390 0.79669869 0.99416828 0.02923350 -0.18203047 -0.05620405 294 ASP AAA O +2331 C CB . ASP A 294 ? 1.01524842 0.92076391 1.13552916 0.02703422 -0.21000098 -0.02237858 294 ASP AAA CB +2332 C CG . ASP A 294 ? 1.08714104 0.99174333 1.19065571 0.02692905 -0.21551342 -0.01250283 294 ASP AAA CG +2333 O OD1 . ASP A 294 ? 1.10973120 1.02679265 1.19481111 0.02171742 -0.20352553 -0.01015239 294 ASP AAA OD1 +2334 O OD2 . ASP A 294 ? 1.18365991 1.07453775 1.29258251 0.03255933 -0.23268031 -0.00759264 294 ASP AAA OD2 +2335 N N . LYS A 295 ? 0.86213130 0.77172339 0.99228239 0.01917099 -0.19071239 -0.03277443 295 LYS AAA N +2336 C CA . LYS A 295 ? 0.85168612 0.76257348 0.99883723 0.02247318 -0.19048643 -0.04622341 295 LYS AAA CA +2337 C C . LYS A 295 ? 0.77418625 0.69612974 0.90967202 0.01720823 -0.17590764 -0.04858212 295 LYS AAA C +2338 O O . LYS A 295 ? 0.75747645 0.68378252 0.90287763 0.02079218 -0.17456278 -0.06159358 295 LYS AAA O +2339 C CB . LYS A 295 ? 0.92355561 0.81322348 1.08730674 0.02182178 -0.20377654 -0.04069846 295 LYS AAA CB +2340 C CG . LYS A 295 ? 0.96383649 0.84252572 1.14654779 0.03055559 -0.22050168 -0.04450141 295 LYS AAA CG +2341 C CD . LYS A 295 ? 1.01363528 0.87383777 1.18711782 0.02768048 -0.23098066 -0.02462156 295 LYS AAA CD +2342 C CE . LYS A 295 ? 1.05915046 0.89588839 1.23458028 0.01992393 -0.23620358 -0.00871908 295 LYS AAA CE +2343 N NZ . LYS A 295 ? 1.06635809 0.89071798 1.27170730 0.02555113 -0.24825689 -0.01871168 295 LYS AAA NZ +2344 N N . ARG A 296 ? 0.73366064 0.66041905 0.84832990 0.00960738 -0.16582996 -0.03723208 296 ARG AAA N +2345 C CA . ARG A 296 ? 0.67799652 0.61559659 0.78226089 0.00566890 -0.15290947 -0.03985164 296 ARG AAA CA +2346 C C . ARG A 296 ? 0.64109385 0.59427869 0.74442065 0.01283424 -0.14567022 -0.05589090 296 ARG AAA C +2347 O O . ARG A 296 ? 0.68242037 0.64299482 0.78327942 0.01619321 -0.14361003 -0.05933584 296 ARG AAA O +2348 C CB . ARG A 296 ? 0.67204398 0.61278510 0.75594753 -0.00296948 -0.14368631 -0.02609951 296 ARG AAA CB +2349 C CG . ARG A 296 ? 0.66855186 0.61268353 0.74780822 -0.00935226 -0.13505358 -0.02384504 296 ARG AAA CG +2350 C CD . ARG A 296 ? 0.67059493 0.62122059 0.73143399 -0.01690553 -0.12427363 -0.01385085 296 ARG AAA CD +2351 N NE . ARG A 296 ? 0.71717662 0.66204405 0.76709688 -0.02066100 -0.12660958 -0.00130891 296 ARG AAA NE +2352 C CZ . ARG A 296 ? 0.77057147 0.70368743 0.81635189 -0.02828834 -0.12875652 0.01307484 296 ARG AAA CZ +2353 N NH1 . ARG A 296 ? 0.80880427 0.73396420 0.86518699 -0.03368275 -0.12912138 0.01664287 296 ARG AAA NH1 +2354 N NH2 . ARG A 296 ? 0.80206937 0.73073238 0.83318198 -0.03047559 -0.13093217 0.02378378 296 ARG AAA NH2 +2355 N N . ILE A 297 ? 0.61284429 0.57071769 0.71807575 0.01506046 -0.14184836 -0.06579056 297 ILE AAA N +2356 C CA . ILE A 297 ? 0.58433121 0.55470270 0.68642378 0.02192436 -0.13466381 -0.08060769 297 ILE AAA CA +2357 C C . ILE A 297 ? 0.58157611 0.56267631 0.66434336 0.01902537 -0.12119656 -0.07668367 297 ILE AAA C +2358 O O . ILE A 297 ? 0.56290042 0.54309028 0.63459527 0.01213417 -0.11705576 -0.06505701 297 ILE AAA O +2359 C CB . ILE A 297 ? 0.58274180 0.55359447 0.68829334 0.02528963 -0.13565114 -0.09113577 297 ILE AAA CB +2360 C CG1 . ILE A 297 ? 0.58135271 0.56312084 0.68223268 0.03331701 -0.12913586 -0.10712451 297 ILE AAA CG1 +2361 C CG2 . ILE A 297 ? 0.58901954 0.55989677 0.68382263 0.01912660 -0.13097149 -0.08352759 297 ILE AAA CG2 +2362 C CD1 . ILE A 297 ? 0.57363772 0.55586302 0.67562807 0.03812848 -0.13188684 -0.11903686 297 ILE AAA CD1 +2363 N N . THR A 298 ? 0.56495690 0.55617905 0.64532590 0.02409574 -0.11386621 -0.08707481 298 THR AAA N +2364 C CA . THR A 298 ? 0.52973056 0.53026521 0.59473431 0.02180261 -0.10068388 -0.08503335 298 THR AAA CA +2365 C C . THR A 298 ? 0.50417894 0.50864917 0.55453241 0.02318755 -0.09135728 -0.08917304 298 THR AAA C +2366 O O . THR A 298 ? 0.50088525 0.50364727 0.55354452 0.02779620 -0.09488409 -0.09741109 298 THR AAA O +2367 C CB . THR A 298 ? 0.52945030 0.53855288 0.60175318 0.02580504 -0.09651271 -0.09419244 298 THR AAA CB +2368 O OG1 . THR A 298 ? 0.52325618 0.53542018 0.60231465 0.03263300 -0.09586805 -0.10846701 298 THR AAA OG1 +2369 C CG2 . THR A 298 ? 0.53644717 0.54268694 0.62310064 0.02606401 -0.10697548 -0.09146288 298 THR AAA CG2 +2370 N N . ALA A 299 ? 0.47660562 0.48595458 0.51187241 0.01990811 -0.08016738 -0.08416998 299 ALA AAA N +2371 C CA . ALA A 299 ? 0.48401308 0.49563560 0.50282776 0.02183637 -0.07120632 -0.08669143 299 ALA AAA CA +2372 C C . ALA A 299 ? 0.50160795 0.51682663 0.51859558 0.02888752 -0.06704143 -0.09968437 299 ALA AAA C +2373 O O . ALA A 299 ? 0.47981870 0.49345601 0.48659745 0.03311917 -0.06707123 -0.10455924 299 ALA AAA O +2374 C CB . ALA A 299 ? 0.47533005 0.49061638 0.48176584 0.01757820 -0.05994178 -0.07993218 299 ALA AAA CB +2375 N N . ALA A 300 ? 0.50925714 0.53012311 0.53607595 0.03029242 -0.06334680 -0.10602492 300 ALA AAA N +2376 C CA . ALA A 300 ? 0.53035843 0.55664277 0.55660224 0.03615653 -0.05680742 -0.11922908 300 ALA AAA CA +2377 C C . ALA A 300 ? 0.54247743 0.56590110 0.57803416 0.04227917 -0.06788373 -0.12928440 300 ALA AAA C +2378 O O . ALA A 300 ? 0.56716704 0.59215653 0.59162426 0.04749156 -0.06400532 -0.13826181 300 ALA AAA O +2379 C CB . ALA A 300 ? 0.53340781 0.56786549 0.57397723 0.03563797 -0.05115958 -0.12474006 300 ALA AAA CB +2380 N N . GLN A 301 ? 0.54812253 0.56643772 0.60311890 0.04173017 -0.08184270 -0.12767750 301 GLN AAA N +2381 C CA . GLN A 301 ? 0.56170487 0.57584363 0.63027322 0.04707004 -0.09375530 -0.13734610 301 GLN AAA CA +2382 C C . GLN A 301 ? 0.56217170 0.57072681 0.62006688 0.04728543 -0.09817348 -0.13546646 301 GLN AAA C +2383 O O . GLN A 301 ? 0.60727370 0.61529255 0.66827208 0.05321475 -0.10366116 -0.14728713 301 GLN AAA O +2384 C CB . GLN A 301 ? 0.56657261 0.57349616 0.65828717 0.04566234 -0.10783716 -0.13341922 301 GLN AAA CB +2385 C CG . GLN A 301 ? 0.57721102 0.58952951 0.68563330 0.04831062 -0.10843728 -0.13964865 301 GLN AAA CG +2386 C CD . GLN A 301 ? 0.59364969 0.59709609 0.71704364 0.04569130 -0.12145540 -0.12992893 301 GLN AAA CD +2387 O OE1 . GLN A 301 ? 0.59248108 0.58574617 0.71163058 0.04040509 -0.12765026 -0.11669502 301 GLN AAA OE1 +2388 N NE2 . GLN A 301 ? 0.60033548 0.60771775 0.74104893 0.04941408 -0.12541980 -0.13643283 301 GLN AAA NE2 +2389 N N . ALA A 302 ? 0.54659927 0.55186725 0.59410232 0.04108079 -0.09647758 -0.12196130 302 ALA AAA N +2390 C CA . ALA A 302 ? 0.55143946 0.55251062 0.59294999 0.04067963 -0.10144659 -0.12002094 302 ALA AAA CA +2391 C C . ALA A 302 ? 0.56142175 0.56641555 0.58199799 0.04693935 -0.09522384 -0.12827656 302 ALA AAA C +2392 O O . ALA A 302 ? 0.54978037 0.55285352 0.56978351 0.05123593 -0.10282578 -0.13558228 302 ALA AAA O +2393 C CB . ALA A 302 ? 0.54290617 0.54158103 0.57994759 0.03260081 -0.09949279 -0.10485399 302 ALA AAA CB +2394 N N . LEU A 303 ? 0.58252192 0.59232783 0.58579057 0.04745230 -0.08168162 -0.12711494 303 LEU AAA N +2395 C CA . LEU A 303 ? 0.60287243 0.61429888 0.58159119 0.05317675 -0.07423082 -0.13265972 303 LEU AAA CA +2396 C C . LEU A 303 ? 0.61588490 0.62977082 0.59658921 0.06134858 -0.07834693 -0.14939743 303 LEU AAA C +2397 O O . LEU A 303 ? 0.64745581 0.66061127 0.60970032 0.06747068 -0.07917165 -0.15577485 303 LEU AAA O +2398 C CB . LEU A 303 ? 0.59339869 0.60819715 0.55705070 0.05084563 -0.05762587 -0.12773728 303 LEU AAA CB +2399 C CG . LEU A 303 ? 0.59653431 0.60879457 0.55250847 0.04432461 -0.05229177 -0.11311184 303 LEU AAA CG +2400 C CD1 . LEU A 303 ? 0.61334366 0.62836444 0.55840534 0.04188740 -0.03596941 -0.11000972 303 LEU AAA CD1 +2401 C CD2 . LEU A 303 ? 0.60275447 0.60980684 0.54272026 0.04644326 -0.05646728 -0.10882536 303 LEU AAA CD2 +2402 N N . ALA A 304 ? 0.61115396 0.62787187 0.61433041 0.06204325 -0.08189153 -0.15711600 304 ALA AAA N +2403 C CA . ALA A 304 ? 0.64275849 0.66332459 0.65140414 0.06987139 -0.08490455 -0.17496410 304 ALA AAA CA +2404 C C . ALA A 304 ? 0.64771163 0.66312706 0.67071456 0.07329234 -0.10196907 -0.18229781 304 ALA AAA C +2405 O O . ALA A 304 ? 0.69800758 0.71618003 0.72346008 0.08072913 -0.10621244 -0.19867374 304 ALA AAA O +2406 C CB . ALA A 304 ? 0.63892531 0.66511846 0.66894495 0.06974898 -0.08213583 -0.18129803 304 ALA AAA CB +2407 N N . HIS A 305 ? 0.62348890 0.63194096 0.65720463 0.06754901 -0.11104711 -0.17111114 305 HIS AAA N +2408 C CA . HIS A 305 ? 0.62997133 0.63283175 0.68172646 0.06886768 -0.12659821 -0.17682263 305 HIS AAA CA +2409 C C . HIS A 305 ? 0.65019119 0.65510929 0.68437874 0.07619528 -0.12976100 -0.18778235 305 HIS AAA C +2410 O O . HIS A 305 ? 0.62775910 0.63510114 0.63382089 0.07790782 -0.12112141 -0.18397628 305 HIS AAA O +2411 C CB . HIS A 305 ? 0.62613654 0.62195450 0.69055867 0.05959050 -0.13180637 -0.16085918 305 HIS AAA CB +2412 C CG . HIS A 305 ? 0.64580500 0.63426101 0.73574710 0.05812681 -0.14648765 -0.16412631 305 HIS AAA CG +2413 N ND1 . HIS A 305 ? 0.66190588 0.64989412 0.75388896 0.06107263 -0.15479204 -0.17237052 305 HIS AAA ND1 +2414 C CD2 . HIS A 305 ? 0.65619040 0.63640827 0.77129710 0.05347620 -0.15438813 -0.15931727 305 HIS AAA CD2 +2415 C CE1 . HIS A 305 ? 0.66675872 0.64706039 0.78682327 0.05758355 -0.16632292 -0.17326917 305 HIS AAA CE1 +2416 N NE2 . HIS A 305 ? 0.66783994 0.64226395 0.80109656 0.05288770 -0.16603139 -0.16453865 305 HIS AAA NE2 +2417 N N . ALA A 306 ? 0.66606402 0.66906691 0.71744847 0.08084635 -0.14320824 -0.20158152 306 ALA AAA N +2418 C CA . ALA A 306 ? 0.67933708 0.68526834 0.71636748 0.08976857 -0.14878897 -0.21650432 306 ALA AAA CA +2419 C C . ALA A 306 ? 0.67138600 0.67553884 0.69494593 0.08854666 -0.15221351 -0.20905237 306 ALA AAA C +2420 O O . ALA A 306 ? 0.68491673 0.69164944 0.68563557 0.09643433 -0.15410784 -0.21758448 306 ALA AAA O +2421 C CB . ALA A 306 ? 0.69171727 0.69584823 0.75626874 0.09412773 -0.16347520 -0.23344763 306 ALA AAA CB +2422 N N . TYR A 307 ? 0.64634687 0.64632756 0.68370986 0.07911258 -0.15320319 -0.19371177 307 TYR AAA N +2423 C CA . TYR A 307 ? 0.63333738 0.63291180 0.66274434 0.07684863 -0.15528625 -0.18594733 307 TYR AAA CA +2424 C C . TYR A 307 ? 0.64260876 0.64461553 0.63484192 0.08118596 -0.14488721 -0.18102491 307 TYR AAA C +2425 O O . TYR A 307 ? 0.66555727 0.66772538 0.64569676 0.08479793 -0.14981431 -0.18157889 307 TYR AAA O +2426 C CB . TYR A 307 ? 0.60737848 0.60337901 0.65564799 0.06489887 -0.15330660 -0.16924596 307 TYR AAA CB +2427 C CG . TYR A 307 ? 0.59624058 0.59271979 0.64952302 0.06108643 -0.15767142 -0.16390519 307 TYR AAA CG +2428 C CD1 . TYR A 307 ? 0.60607231 0.60318679 0.67545182 0.06413925 -0.17109594 -0.17571370 307 TYR AAA CD1 +2429 C CD2 . TYR A 307 ? 0.58544171 0.58268052 0.63104951 0.05416856 -0.14861423 -0.14835325 307 TYR AAA CD2 +2430 C CE1 . TYR A 307 ? 0.60470647 0.60399109 0.68316323 0.06044098 -0.17500514 -0.17230868 307 TYR AAA CE1 +2431 C CE2 . TYR A 307 ? 0.57482249 0.57405728 0.62812287 0.05065415 -0.15199852 -0.14480260 307 TYR AAA CE2 +2432 C CZ . TYR A 307 ? 0.60083449 0.60145915 0.67136782 0.05370180 -0.16508746 -0.15680784 307 TYR AAA CZ +2433 O OH . TYR A 307 ? 0.61580205 0.62016046 0.69764078 0.05030356 -0.16842070 -0.15498555 307 TYR AAA OH +2434 N N . PHE A 308 ? 0.61944240 0.62278271 0.59503126 0.08091416 -0.13095327 -0.17642549 308 PHE AAA N +2435 C CA . PHE A 308 ? 0.62140381 0.62469691 0.56307673 0.08333072 -0.11914070 -0.16930841 308 PHE AAA CA +2436 C C . PHE A 308 ? 0.64370257 0.64913172 0.55948496 0.09272622 -0.11398824 -0.18131281 308 PHE AAA C +2437 O O . PHE A 308 ? 0.63880241 0.64327329 0.52689570 0.09367300 -0.10055068 -0.17509729 308 PHE AAA O +2438 C CB . PHE A 308 ? 0.60122311 0.60435808 0.54332370 0.07464418 -0.10535739 -0.15414771 308 PHE AAA CB +2439 C CG . PHE A 308 ? 0.57409471 0.57564652 0.53863668 0.06524933 -0.10895975 -0.14253338 308 PHE AAA CG +2440 C CD1 . PHE A 308 ? 0.57161415 0.57176894 0.53544384 0.06366612 -0.11396262 -0.13680272 308 PHE AAA CD1 +2441 C CD2 . PHE A 308 ? 0.55907476 0.56068975 0.54535508 0.05840919 -0.10776240 -0.13802150 308 PHE AAA CD2 +2442 C CE1 . PHE A 308 ? 0.56438005 0.56417221 0.54828739 0.05451986 -0.11554370 -0.12692836 308 PHE AAA CE1 +2443 C CE2 . PHE A 308 ? 0.55070913 0.55018508 0.55380112 0.04973697 -0.11048099 -0.12692557 308 PHE AAA CE2 +2444 C CZ . PHE A 308 ? 0.55467373 0.55371565 0.55633289 0.04734982 -0.11331207 -0.12147719 308 PHE AAA CZ +2445 N N . ALA A 309 ? 0.65615451 0.66403234 0.58003592 0.09962844 -0.12448736 -0.19873431 309 ALA AAA N +2446 C CA . ALA A 309 ? 0.69832170 0.70979941 0.60016108 0.10841188 -0.11936383 -0.21265081 309 ALA AAA CA +2447 C C . ALA A 309 ? 0.73742425 0.74577528 0.59578913 0.11536112 -0.11475432 -0.21013592 309 ALA AAA C +2448 O O . ALA A 309 ? 0.77054489 0.78053814 0.60204095 0.12013114 -0.10348694 -0.21517171 309 ALA AAA O +2449 C CB . ALA A 309 ? 0.70442045 0.71893692 0.62551999 0.11475026 -0.13397044 -0.23280068 309 ALA AAA CB +2450 N N . GLN A 310 ? 0.76884979 0.77235472 0.61997736 0.11614668 -0.12326609 -0.20246558 310 GLN AAA N +2451 C CA . GLN A 310 ? 0.82279396 0.82079196 0.63238883 0.12329738 -0.12080923 -0.19804026 310 GLN AAA CA +2452 C C . GLN A 310 ? 0.82058942 0.81378520 0.61022341 0.11737218 -0.10156668 -0.18019561 310 GLN AAA C +2453 O O . GLN A 310 ? 0.85940456 0.84739637 0.61082387 0.12247879 -0.09239745 -0.17705168 310 GLN AAA O +2454 C CB . GLN A 310 ? 0.84879494 0.84372032 0.66198897 0.12645169 -0.13745549 -0.19646986 310 GLN AAA CB +2455 C CG . GLN A 310 ? 0.91895711 0.90803492 0.69009686 0.13821203 -0.14252383 -0.19836006 310 GLN AAA CG +2456 C CD . GLN A 310 ? 0.94297290 0.92949718 0.71996558 0.14119634 -0.15837580 -0.19560696 310 GLN AAA CD +2457 O OE1 . GLN A 310 ? 0.91212404 0.89119112 0.66623509 0.14312126 -0.15581557 -0.18316114 310 GLN AAA OE1 +2458 N NE2 . GLN A 310 ? 0.94139850 0.93407285 0.75173247 0.14156377 -0.17510799 -0.20789285 310 GLN AAA NE2 +2459 N N . TYR A 311 ? 0.77894378 0.77320033 0.59410083 0.10652873 -0.09565179 -0.16858396 311 TYR AAA N +2460 C CA . TYR A 311 ? 0.74824715 0.73764086 0.55089849 0.10026751 -0.08105507 -0.15141582 311 TYR AAA CA +2461 C C . TYR A 311 ? 0.73520982 0.72866285 0.54303992 0.09389775 -0.06346900 -0.14947967 311 TYR AAA C +2462 O O . TYR A 311 ? 0.73611373 0.72561139 0.52740216 0.09022796 -0.04841997 -0.13857493 311 TYR AAA O +2463 C CB . TYR A 311 ? 0.70121795 0.68990892 0.52773702 0.09297701 -0.08717200 -0.14068243 311 TYR AAA CB +2464 C CG . TYR A 311 ? 0.69556439 0.68171400 0.52052706 0.09867042 -0.10335436 -0.14284611 311 TYR AAA CG +2465 C CD1 . TYR A 311 ? 0.70946664 0.68791616 0.50293249 0.10556273 -0.10408436 -0.13766879 311 TYR AAA CD1 +2466 C CD2 . TYR A 311 ? 0.67667627 0.66764623 0.53221220 0.09764178 -0.11841629 -0.15082148 311 TYR AAA CD2 +2467 C CE1 . TYR A 311 ? 0.73385876 0.71092832 0.52776128 0.11196376 -0.12053704 -0.14128682 311 TYR AAA CE1 +2468 C CE2 . TYR A 311 ? 0.67297310 0.66341662 0.53084624 0.10288963 -0.13341300 -0.15494120 311 TYR AAA CE2 +2469 C CZ . TYR A 311 ? 0.70542622 0.68966419 0.53289318 0.11055095 -0.13512033 -0.15083420 311 TYR AAA CZ +2470 O OH . TYR A 311 ? 0.70953786 0.69407034 0.54106462 0.11674336 -0.15136954 -0.15608384 311 TYR AAA OH +2471 N N . HIS A 312 ? 0.71485722 0.71602452 0.54811865 0.09267813 -0.06595140 -0.16063821 312 HIS AAA N +2472 C CA . HIS A 312 ? 0.71311343 0.71978813 0.56142449 0.08613124 -0.05270029 -0.15957765 312 HIS AAA CA +2473 C C . HIS A 312 ? 0.73055381 0.73880482 0.55224377 0.08913036 -0.03551506 -0.16385582 312 HIS AAA C +2474 O O . HIS A 312 ? 0.74928439 0.76073551 0.55967653 0.09662567 -0.03686936 -0.17797300 312 HIS AAA O +2475 C CB . HIS A 312 ? 0.71055651 0.72347367 0.59497738 0.08507076 -0.06282030 -0.17024244 312 HIS AAA CB +2476 C CG . HIS A 312 ? 0.69980323 0.71931082 0.60188603 0.08043040 -0.05214847 -0.17225099 312 HIS AAA CG +2477 N ND1 . HIS A 312 ? 0.67910069 0.69901127 0.58501655 0.07249387 -0.04079266 -0.15995874 312 HIS AAA ND1 +2478 C CD2 . HIS A 312 ? 0.69970751 0.72635555 0.61853790 0.08323865 -0.05201614 -0.18662496 312 HIS AAA CD2 +2479 C CE1 . HIS A 312 ? 0.67583942 0.70334625 0.60073376 0.07070183 -0.03462684 -0.16690516 312 HIS AAA CE1 +2480 N NE2 . HIS A 312 ? 0.69606143 0.72771001 0.62951827 0.07723811 -0.04125693 -0.18295157 312 HIS AAA NE2 +2481 N N . ASP A 313 ? 0.74508774 0.75113523 0.55749750 0.08282811 -0.01890521 -0.15193780 313 ASP AAA N +2482 C CA . ASP A 313 ? 0.77911073 0.78730261 0.57253075 0.08245182 0.00120975 -0.15422370 313 ASP AAA CA +2483 C C . ASP A 313 ? 0.76333869 0.77775049 0.58199877 0.07279331 0.01362474 -0.14976619 313 ASP AAA C +2484 O O . ASP A 313 ? 0.77415442 0.78323841 0.59081620 0.06647930 0.01998241 -0.13572969 313 ASP AAA O +2485 C CB . ASP A 313 ? 0.80686760 0.80314386 0.55733448 0.08505494 0.01030830 -0.14336041 313 ASP AAA CB +2486 C CG . ASP A 313 ? 0.82874465 0.82502329 0.55853677 0.08226573 0.03441104 -0.14203298 313 ASP AAA CG +2487 O OD1 . ASP A 313 ? 0.80923700 0.81726599 0.55926824 0.07898559 0.04427720 -0.15222719 313 ASP AAA OD1 +2488 O OD2 . ASP A 313 ? 0.86503482 0.84909832 0.55952424 0.08325343 0.04338170 -0.13065206 313 ASP AAA OD2 +2489 N N . PRO A 314 ? 0.76790833 0.79399508 0.61179125 0.07193197 0.01691645 -0.16262966 314 PRO AAA N +2490 C CA . PRO A 314 ? 0.74014938 0.77345103 0.61182761 0.06380133 0.02562257 -0.16047461 314 PRO AAA CA +2491 C C . PRO A 314 ? 0.76082337 0.79279608 0.61872351 0.05741847 0.04766236 -0.15201835 314 PRO AAA C +2492 O O . PRO A 314 ? 0.79353571 0.82806289 0.67122829 0.04996984 0.05205390 -0.14568740 314 PRO AAA O +2493 C CB . PRO A 314 ? 0.74531835 0.79130727 0.64089811 0.06690003 0.02568364 -0.17905746 314 PRO AAA CB +2494 C CG . PRO A 314 ? 0.76326418 0.80758524 0.65244102 0.07596602 0.01049066 -0.18986484 314 PRO AAA CG +2495 C CD . PRO A 314 ? 0.78200328 0.81544805 0.63041580 0.07948699 0.01159915 -0.18143234 314 PRO AAA CD +2496 N N . ASP A 315 ? 0.78310150 0.81045890 0.60676479 0.06028126 0.06133060 -0.15200591 315 ASP AAA N +2497 C CA . ASP A 315 ? 0.80326742 0.82658064 0.61099046 0.05384081 0.08364683 -0.14284050 315 ASP AAA CA +2498 C C . ASP A 315 ? 0.80315340 0.81139469 0.59347838 0.05091527 0.08180790 -0.12383306 315 ASP AAA C +2499 O O . ASP A 315 ? 0.80226254 0.80449581 0.58210707 0.04480520 0.09875377 -0.11411916 315 ASP AAA O +2500 C CB . ASP A 315 ? 0.84559053 0.86776781 0.61998701 0.05752518 0.10037095 -0.14843060 315 ASP AAA CB +2501 C CG . ASP A 315 ? 0.87557447 0.91304505 0.66889274 0.05361185 0.11880951 -0.16203344 315 ASP AAA CG +2502 O OD1 . ASP A 315 ? 0.85253942 0.90054095 0.68523979 0.04770413 0.11896884 -0.16575721 315 ASP AAA OD1 +2503 O OD2 . ASP A 315 ? 0.91934401 0.95862889 0.68773246 0.05674173 0.13291615 -0.16946487 315 ASP AAA OD2 +2504 N N . ASP A 316 ? 0.80341780 0.80564159 0.59256727 0.05510285 0.06180247 -0.11926714 316 ASP AAA N +2505 C CA . ASP A 316 ? 0.81404102 0.80369812 0.59154874 0.05299608 0.05834620 -0.10324410 316 ASP AAA CA +2506 C C . ASP A 316 ? 0.73692179 0.73043513 0.54423714 0.05037998 0.04154200 -0.10114958 316 ASP AAA C +2507 O O . ASP A 316 ? 0.71531248 0.70128632 0.51534677 0.05271675 0.02974014 -0.09384272 316 ASP AAA O +2508 C CB . ASP A 316 ? 0.86933517 0.84564018 0.60760689 0.06152893 0.05254390 -0.09831466 316 ASP AAA CB +2509 C CG . ASP A 316 ? 0.89948106 0.86111933 0.62217796 0.05991297 0.05272041 -0.08164015 316 ASP AAA CG +2510 O OD1 . ASP A 316 ? 0.89072114 0.85182375 0.62852788 0.05138376 0.06233371 -0.07385924 316 ASP AAA OD1 +2511 O OD2 . ASP A 316 ? 0.93755674 0.88877183 0.63509345 0.06769726 0.04203444 -0.07765371 316 ASP AAA OD2 +2512 N N . GLU A 317 ? 0.68963301 0.69493997 0.53017747 0.04573186 0.04061331 -0.10783941 317 GLU AAA N +2513 C CA . GLU A 317 ? 0.65539008 0.66370308 0.52223051 0.04172035 0.02793052 -0.10409246 317 GLU AAA CA +2514 C C . GLU A 317 ? 0.62075275 0.63606060 0.50992393 0.03362292 0.03797111 -0.10299583 317 GLU AAA C +2515 O O . GLU A 317 ? 0.59858054 0.62360227 0.51422948 0.03227726 0.03312960 -0.11068417 317 GLU AAA O +2516 C CB . GLU A 317 ? 0.63573039 0.64970970 0.52098292 0.04582532 0.01102047 -0.11373953 317 GLU AAA CB +2517 C CG . GLU A 317 ? 0.65797526 0.66545874 0.52661377 0.05296536 -0.00174105 -0.11471152 317 GLU AAA CG +2518 C CD . GLU A 317 ? 0.66207993 0.67426091 0.54595625 0.05807361 -0.01586769 -0.12725116 317 GLU AAA CD +2519 O OE1 . GLU A 317 ? 0.63376832 0.65330100 0.54341578 0.05602861 -0.01770224 -0.13396771 317 GLU AAA OE1 +2520 O OE2 . GLU A 317 ? 0.66773278 0.67576998 0.53852469 0.06454830 -0.02580451 -0.13086674 317 GLU AAA OE2 +2521 N N . PRO A 318 ? 0.60032880 0.61020279 0.48035401 0.02842100 0.05108284 -0.09374004 318 PRO AAA N +2522 C CA . PRO A 318 ? 0.58629048 0.60336256 0.48614565 0.02100487 0.06359751 -0.09519820 318 PRO AAA CA +2523 C C . PRO A 318 ? 0.56418842 0.58710676 0.49067515 0.01629451 0.05387510 -0.09338717 318 PRO AAA C +2524 O O . PRO A 318 ? 0.52730227 0.54689646 0.45399889 0.01734191 0.03995201 -0.08804034 318 PRO AAA O +2525 C CB . PRO A 318 ? 0.59210694 0.59802788 0.47048920 0.01751771 0.07935255 -0.08479621 318 PRO AAA CB +2526 C CG . PRO A 318 ? 0.59433132 0.58782303 0.45135334 0.02184735 0.06824274 -0.07481576 318 PRO AAA CG +2527 C CD . PRO A 318 ? 0.60636085 0.60237563 0.45878652 0.02973119 0.05340672 -0.08201364 318 PRO AAA CD +2528 N N . VAL A 319 ? 0.56025612 0.59250766 0.50902510 0.01107660 0.06201806 -0.09865823 319 VAL AAA N +2529 C CA . VAL A 319 ? 0.53855497 0.57717413 0.51129079 0.00670321 0.05434781 -0.09819125 319 VAL AAA CA +2530 C C . VAL A 319 ? 0.53042853 0.56664014 0.50417602 -0.00020652 0.06724242 -0.09253427 319 VAL AAA C +2531 O O . VAL A 319 ? 0.54197252 0.57169318 0.50077200 -0.00185531 0.08271957 -0.08945499 319 VAL AAA O +2532 C CB . VAL A 319 ? 0.53718740 0.58911335 0.53818840 0.00748895 0.05001124 -0.11077634 319 VAL AAA CB +2533 C CG1 . VAL A 319 ? 0.53436613 0.58668488 0.53702772 0.01426367 0.03506821 -0.11577430 319 VAL AAA CG1 +2534 C CG2 . VAL A 319 ? 0.54770994 0.60769129 0.55807823 0.00546822 0.06762256 -0.12053736 319 VAL AAA CG2 +2535 N N . ALA A 320 ? 0.49798226 0.53867018 0.48872620 -0.00417543 0.06070214 -0.09124885 320 ALA AAA N +2536 C CA . ALA A 320 ? 0.48973531 0.52819419 0.48409668 -0.01053122 0.07047480 -0.08696658 320 ALA AAA CA +2537 C C . ALA A 320 ? 0.50306398 0.55200052 0.52123147 -0.01533507 0.08242550 -0.09669296 320 ALA AAA C +2538 O O . ALA A 320 ? 0.48005044 0.54031622 0.51661456 -0.01348616 0.07894036 -0.10727499 320 ALA AAA O +2539 C CB . ALA A 320 ? 0.47772327 0.51714110 0.47813955 -0.01223121 0.05810557 -0.08268129 320 ALA AAA CB +2540 N N . ASP A 321 ? 0.53403080 0.57884693 0.55389118 -0.02149828 0.09614018 -0.09349503 321 ASP AAA N +2541 C CA . ASP A 321 ? 0.53882957 0.59396291 0.58613074 -0.02767335 0.10707811 -0.10274373 321 ASP AAA CA +2542 C C . ASP A 321 ? 0.50121701 0.56877208 0.57360750 -0.02785932 0.09187863 -0.10991332 321 ASP AAA C +2543 O O . ASP A 321 ? 0.48767096 0.55244774 0.55209565 -0.02539612 0.07699759 -0.10436139 321 ASP AAA O +2544 C CB . ASP A 321 ? 0.58350015 0.62898988 0.62763155 -0.03461244 0.12312837 -0.09644096 321 ASP AAA CB +2545 C CG . ASP A 321 ? 0.64145756 0.67241383 0.65884495 -0.03494015 0.13968965 -0.08800059 321 ASP AAA CG +2546 O OD1 . ASP A 321 ? 0.67355943 0.70401472 0.67499328 -0.02970587 0.13975643 -0.08889215 321 ASP AAA OD1 +2547 O OD2 . ASP A 321 ? 0.68504059 0.70432401 0.69678134 -0.04013262 0.15191805 -0.08052492 321 ASP AAA OD2 +2548 N N . PRO A 322 ? 0.50487375 0.58666700 0.60796857 -0.03063464 0.09496742 -0.12271929 322 PRO AAA N +2549 C CA . PRO A 322 ? 0.51125252 0.60404307 0.63655239 -0.03032112 0.07977192 -0.12963037 322 PRO AAA CA +2550 C C . PRO A 322 ? 0.53407776 0.62112451 0.65302664 -0.03366494 0.07605596 -0.12267083 322 PRO AAA C +2551 O O . PRO A 322 ? 0.56872118 0.64980757 0.68719685 -0.03930766 0.08979300 -0.11981056 322 PRO AAA O +2552 C CB . PRO A 322 ? 0.50315386 0.61079991 0.66299021 -0.03401750 0.08886606 -0.14480789 322 PRO AAA CB +2553 C CG . PRO A 322 ? 0.51588678 0.62322640 0.67132664 -0.03356855 0.10419195 -0.14746866 322 PRO AAA CG +2554 C CD . PRO A 322 ? 0.52467740 0.61354196 0.64305896 -0.03386257 0.11271278 -0.13203478 322 PRO AAA CD +2555 N N . TYR A 323 ? 0.54896605 0.63693488 0.66205013 -0.03007375 0.05776607 -0.11969593 323 TYR AAA N +2556 C CA . TYR A 323 ? 0.55256790 0.63759184 0.65957391 -0.03234699 0.05218688 -0.11487164 323 TYR AAA CA +2557 C C . TYR A 323 ? 0.53781486 0.63613075 0.66647917 -0.03215118 0.03978614 -0.12507862 323 TYR AAA C +2558 O O . TYR A 323 ? 0.51568520 0.61963570 0.64866990 -0.02731839 0.02594828 -0.12822446 323 TYR AAA O +2559 C CB . TYR A 323 ? 0.55406678 0.62931395 0.63397938 -0.02874398 0.04276395 -0.10284153 323 TYR AAA CB +2560 C CG . TYR A 323 ? 0.56906527 0.64226103 0.64108860 -0.03061447 0.03707858 -0.09818832 323 TYR AAA CG +2561 C CD1 . TYR A 323 ? 0.58217824 0.65164506 0.65635896 -0.03515114 0.04726917 -0.09781990 323 TYR AAA CD1 +2562 C CD2 . TYR A 323 ? 0.57149577 0.64581412 0.63361323 -0.02800859 0.02220486 -0.09407964 323 TYR AAA CD2 +2563 C CE1 . TYR A 323 ? 0.60004967 0.66881031 0.66823024 -0.03640323 0.04227878 -0.09537427 323 TYR AAA CE1 +2564 C CE2 . TYR A 323 ? 0.57908463 0.65293634 0.63323653 -0.02992884 0.01844243 -0.09074904 323 TYR AAA CE2 +2565 C CZ . TYR A 323 ? 0.61529136 0.68720704 0.67302299 -0.03381538 0.02827598 -0.09226582 323 TYR AAA CZ +2566 O OH . TYR A 323 ? 0.64255792 0.71529180 0.69378102 -0.03530300 0.02469439 -0.09082370 323 TYR AAA OH +2567 N N . ASP A 324 ? 0.56044179 0.66297096 0.70312995 -0.03701236 0.04433969 -0.13068891 324 ASP AAA N +2568 C CA . ASP A 324 ? 0.57538867 0.69103354 0.73876357 -0.03667777 0.03258049 -0.14201991 324 ASP AAA CA +2569 C C . ASP A 324 ? 0.55555928 0.66903162 0.70159948 -0.03551917 0.02000362 -0.13649186 324 ASP AAA C +2570 O O . ASP A 324 ? 0.53619456 0.64414549 0.67461747 -0.03916644 0.02675397 -0.13282502 324 ASP AAA O +2571 C CB . ASP A 324 ? 0.62612140 0.74894941 0.81785548 -0.04286468 0.04480299 -0.15364589 324 ASP AAA CB +2572 C CG . ASP A 324 ? 0.66536766 0.80115920 0.87707818 -0.04272370 0.03228233 -0.16609879 324 ASP AAA CG +2573 O OD1 . ASP A 324 ? 0.69564021 0.84284854 0.92320353 -0.03837315 0.01973883 -0.17552505 324 ASP AAA OD1 +2574 O OD2 . ASP A 324 ? 0.74470341 0.87886226 0.95572001 -0.04628576 0.03414940 -0.16683471 324 ASP AAA OD2 +2575 N N . GLN A 325 ? 0.54373503 0.66119200 0.68391442 -0.03043572 0.00215232 -0.13610919 325 GLN AAA N +2576 C CA . GLN A 325 ? 0.55218548 0.66812140 0.67338753 -0.02940829 -0.00953660 -0.13047574 325 GLN AAA CA +2577 C C . GLN A 325 ? 0.52864712 0.65640706 0.66257930 -0.02741043 -0.02375215 -0.14138244 325 GLN AAA C +2578 O O . GLN A 325 ? 0.50154358 0.62885731 0.61869580 -0.02444278 -0.03781003 -0.13688605 325 GLN AAA O +2579 C CB . GLN A 325 ? 0.58418065 0.69228065 0.68269002 -0.02536746 -0.01936926 -0.11846612 325 GLN AAA CB +2580 C CG . GLN A 325 ? 0.60284311 0.69971389 0.68687749 -0.02584698 -0.00928911 -0.10820729 325 GLN AAA CG +2581 C CD . GLN A 325 ? 0.61766517 0.70742708 0.68099701 -0.02307600 -0.01952579 -0.09714144 325 GLN AAA CD +2582 O OE1 . GLN A 325 ? 0.62531048 0.71404433 0.67433292 -0.02424330 -0.02523077 -0.09178109 325 GLN AAA OE1 +2583 N NE2 . GLN A 325 ? 0.58496356 0.67012358 0.64759642 -0.01971542 -0.02140994 -0.09437857 325 GLN AAA NE2 +2584 N N . SER A 326 ? 0.52175641 0.65996921 0.68496549 -0.02909017 -0.02020529 -0.15584573 326 SER AAA N +2585 C CA . SER A 326 ? 0.54413533 0.69463348 0.72152179 -0.02646021 -0.03497605 -0.16832830 326 SER AAA CA +2586 C C . SER A 326 ? 0.54456544 0.69608760 0.70877624 -0.02858507 -0.03799890 -0.16889094 326 SER AAA C +2587 O O . SER A 326 ? 0.56872874 0.72844404 0.73335838 -0.02527829 -0.05315661 -0.17639843 326 SER AAA O +2588 C CB . SER A 326 ? 0.54963088 0.71232063 0.76550782 -0.02811261 -0.02991621 -0.18521440 326 SER AAA CB +2589 O OG . SER A 326 ? 0.55298924 0.71350020 0.78062487 -0.03568365 -0.00989467 -0.18747310 326 SER AAA OG +2590 N N . PHE A 327 ? 0.54177696 0.68504107 0.69379598 -0.03342513 -0.02433246 -0.16160554 327 PHE AAA N +2591 C CA . PHE A 327 ? 0.55015409 0.69410706 0.68840015 -0.03509594 -0.02630268 -0.16198049 327 PHE AAA CA +2592 C C . PHE A 327 ? 0.58037269 0.72247475 0.68862772 -0.03102810 -0.04070570 -0.15296461 327 PHE AAA C +2593 O O . PHE A 327 ? 0.60514086 0.75240993 0.70307636 -0.03078161 -0.04752055 -0.15705669 327 PHE AAA O +2594 C CB . PHE A 327 ? 0.54756874 0.68157351 0.67901623 -0.03999328 -0.00968419 -0.15502310 327 PHE AAA CB +2595 C CG . PHE A 327 ? 0.52569962 0.64767760 0.63081205 -0.03902935 -0.00643433 -0.13833342 327 PHE AAA CG +2596 C CD1 . PHE A 327 ? 0.52002865 0.63986838 0.60099649 -0.03844442 -0.01121470 -0.13120946 327 PHE AAA CD1 +2597 C CD2 . PHE A 327 ? 0.50997841 0.62349296 0.61534894 -0.03896582 0.00224630 -0.13087665 327 PHE AAA CD2 +2598 C CE1 . PHE A 327 ? 0.50676697 0.61681211 0.56766301 -0.03790026 -0.00833553 -0.11740077 327 PHE AAA CE1 +2599 C CE2 . PHE A 327 ? 0.50512296 0.60840064 0.58813274 -0.03764425 0.00387701 -0.11729486 327 PHE AAA CE2 +2600 C CZ . PHE A 327 ? 0.49124438 0.59298325 0.55373323 -0.03722264 -0.00166079 -0.11077484 327 PHE AAA CZ +2601 N N . GLU A 328 ? 0.58698875 0.72148013 0.68138820 -0.02813423 -0.04477128 -0.14107355 328 GLU AAA N +2602 C CA . GLU A 328 ? 0.60951489 0.73900163 0.67478508 -0.02573358 -0.05547364 -0.12961240 328 GLU AAA CA +2603 C C . GLU A 328 ? 0.64980358 0.78658700 0.71086848 -0.02123858 -0.07388279 -0.13560861 328 GLU AAA C +2604 O O . GLU A 328 ? 0.66043878 0.79452497 0.69500500 -0.02044417 -0.08160981 -0.12802511 328 GLU AAA O +2605 C CB . GLU A 328 ? 0.60951948 0.72888249 0.66652596 -0.02366113 -0.05637348 -0.11732610 328 GLU AAA CB +2606 C CG . GLU A 328 ? 0.62080020 0.73139334 0.67216969 -0.02705986 -0.04118601 -0.10887539 328 GLU AAA CG +2607 C CD . GLU A 328 ? 0.64433396 0.74991965 0.67216510 -0.02977810 -0.03793585 -0.09912787 328 GLU AAA CD +2608 O OE1 . GLU A 328 ? 0.66268545 0.77223992 0.67699826 -0.03003902 -0.04523067 -0.09911315 328 GLU AAA OE1 +2609 O OE2 . GLU A 328 ? 0.61836290 0.71655536 0.64127284 -0.03139208 -0.02818408 -0.09210701 328 GLU AAA OE2 +2610 N N . SER A 329 ? 0.66997224 0.81599593 0.75696540 -0.01826372 -0.08075407 -0.14935641 329 SER AAA N +2611 C CA . SER A 329 ? 0.69122589 0.84428966 0.77663803 -0.01244977 -0.10062853 -0.15653892 329 SER AAA CA +2612 C C . SER A 329 ? 0.71539873 0.87925667 0.80284911 -0.01373075 -0.10278692 -0.16960163 329 SER AAA C +2613 O O . SER A 329 ? 0.74150127 0.91101825 0.82048631 -0.00872516 -0.11990230 -0.17525862 329 SER AAA O +2614 C CB . SER A 329 ? 0.69376302 0.85299289 0.80904508 -0.00778209 -0.10851935 -0.16685587 329 SER AAA CB +2615 O OG . SER A 329 ? 0.69765615 0.86770809 0.84685135 -0.01132755 -0.09807225 -0.18289723 329 SER AAA OG +2616 N N . ARG A 330 ? 0.69497669 0.86107731 0.79407668 -0.01987480 -0.08632827 -0.17496656 330 ARG AAA N +2617 C CA . ARG A 330 ? 0.68695676 0.86402255 0.79657036 -0.02135405 -0.08715276 -0.19071354 330 ARG AAA CA +2618 C C . ARG A 330 ? 0.69329631 0.86893260 0.76957506 -0.02212404 -0.08867292 -0.18527241 330 ARG AAA C +2619 O O . ARG A 330 ? 0.66313356 0.82905340 0.71693486 -0.02466858 -0.08040701 -0.17024983 330 ARG AAA O +2620 C CB . ARG A 330 ? 0.69195366 0.87034321 0.83202881 -0.02765194 -0.06887718 -0.19896716 330 ARG AAA CB +2621 C CG . ARG A 330 ? 0.70920575 0.89513421 0.88767523 -0.02736329 -0.06868404 -0.21154141 330 ARG AAA CG +2622 C CD . ARG A 330 ? 0.70714122 0.88824117 0.90902352 -0.03409711 -0.04732955 -0.21148585 330 ARG AAA CD +2623 N NE . ARG A 330 ? 0.73454100 0.91116571 0.93596894 -0.03993727 -0.03377739 -0.21195045 330 ARG AAA NE +2624 C CZ . ARG A 330 ? 0.75617862 0.93967068 0.98493111 -0.04393893 -0.02881165 -0.22741267 330 ARG AAA CZ +2625 N NH1 . ARG A 330 ? 0.78408837 0.98202729 1.03906965 -0.04207576 -0.03959405 -0.24541044 330 ARG AAA NH1 +2626 N NH2 . ARG A 330 ? 0.76792556 0.94361705 0.99834752 -0.04936575 -0.01440731 -0.22550943 330 ARG AAA NH2 +2627 N N . ASP A 331 ? 0.74010736 0.92663670 0.81440336 -0.01969885 -0.09957255 -0.19891104 331 ASP AAA N +2628 C CA . ASP A 331 ? 0.76789480 0.95641053 0.81370366 -0.02064073 -0.09976886 -0.19831650 331 ASP AAA CA +2629 C C . ASP A 331 ? 0.70772499 0.90587115 0.77566743 -0.02393715 -0.09244906 -0.21662664 331 ASP AAA C +2630 O O . ASP A 331 ? 0.73218602 0.94189447 0.81880534 -0.02120426 -0.10278420 -0.23463212 331 ASP AAA O +2631 C CB . ASP A 331 ? 0.85710478 1.04931808 0.87447071 -0.01426191 -0.11992406 -0.19835460 331 ASP AAA CB +2632 C CG . ASP A 331 ? 0.92924851 1.10877943 0.91312069 -0.01258128 -0.12471278 -0.17672530 331 ASP AAA CG +2633 O OD1 . ASP A 331 ? 0.95293427 1.12227607 0.94195187 -0.01509731 -0.11549510 -0.16389999 331 ASP AAA OD1 +2634 O OD2 . ASP A 331 ? 1.00416744 1.18347466 0.95613754 -0.00893474 -0.13738304 -0.17280243 331 ASP AAA OD2 +2635 N N . LEU A 332 ? 0.64341873 0.83650875 0.70985460 -0.02936644 -0.07574003 -0.21248226 332 LEU AAA N +2636 C CA . LEU A 332 ? 0.62064439 0.81910801 0.71217954 -0.03309337 -0.06647974 -0.22801673 332 LEU AAA CA +2637 C C . LEU A 332 ? 0.61374843 0.81481171 0.68330824 -0.03432291 -0.06233902 -0.22981048 332 LEU AAA C +2638 O O . LEU A 332 ? 0.63351607 0.83183515 0.66910547 -0.03334884 -0.06400252 -0.21759494 332 LEU AAA O +2639 C CB . LEU A 332 ? 0.59627593 0.78435105 0.71196854 -0.03816153 -0.04924402 -0.22205271 332 LEU AAA CB +2640 C CG . LEU A 332 ? 0.57691312 0.76188064 0.71163535 -0.03761003 -0.04973068 -0.21840253 332 LEU AAA CG +2641 C CD1 . LEU A 332 ? 0.55897772 0.73296809 0.71231639 -0.04295154 -0.03102524 -0.21220975 332 LEU AAA CD1 +2642 C CD2 . LEU A 332 ? 0.56152236 0.75967622 0.72376478 -0.03522976 -0.06138116 -0.23721939 332 LEU AAA CD2 +2643 N N . LEU A 333 ? 0.58944720 0.79605567 0.68110228 -0.03677473 -0.05639546 -0.24606606 333 LEU AAA N +2644 C CA . LEU A 333 ? 0.58323348 0.79267961 0.66266942 -0.03825270 -0.04986601 -0.25083944 333 LEU AAA CA +2645 C C . LEU A 333 ? 0.56546807 0.76219034 0.65169543 -0.04257523 -0.03241664 -0.23961012 333 LEU AAA C +2646 O O . LEU A 333 ? 0.56418645 0.75034547 0.66647387 -0.04463568 -0.02528539 -0.23060869 333 LEU AAA O +2647 C CB . LEU A 333 ? 0.60432446 0.82576871 0.70761859 -0.03797993 -0.05388683 -0.27589199 333 LEU AAA CB +2648 C CG . LEU A 333 ? 0.63989604 0.87609243 0.72232914 -0.03279050 -0.07050699 -0.28904253 333 LEU AAA CG +2649 C CD1 . LEU A 333 ? 0.64649868 0.88406873 0.71526778 -0.02788307 -0.08664747 -0.28266850 333 LEU AAA CD1 +2650 C CD2 . LEU A 333 ? 0.65167511 0.89974785 0.76394314 -0.03252403 -0.07467366 -0.31587762 333 LEU AAA CD2 +2651 N N . ILE A 334 ? 0.57433951 0.77265942 0.64823031 -0.04347074 -0.02592862 -0.24125308 334 ILE AAA N +2652 C CA . ILE A 334 ? 0.57664621 0.76350260 0.65404367 -0.04617522 -0.01171820 -0.23092711 334 ILE AAA CA +2653 C C . ILE A 334 ? 0.59177554 0.76994407 0.70539999 -0.04890240 -0.00306816 -0.23654658 334 ILE AAA C +2654 O O . ILE A 334 ? 0.59618175 0.76044106 0.71500355 -0.05052238 0.00592712 -0.22309673 334 ILE AAA O +2655 C CB . ILE A 334 ? 0.57614374 0.76932371 0.63768631 -0.04609671 -0.00734729 -0.23553914 334 ILE AAA CB +2656 C CG1 . ILE A 334 ? 0.58163077 0.77898544 0.60506803 -0.04511579 -0.01139837 -0.22374125 334 ILE AAA CG1 +2657 C CG2 . ILE A 334 ? 0.56141412 0.74383724 0.63700330 -0.04790509 0.00580891 -0.23098914 334 ILE AAA CG2 +2658 C CD1 . ILE A 334 ? 0.58589852 0.79436660 0.59149081 -0.04521201 -0.00825875 -0.23192200 334 ILE AAA CD1 +2659 N N . ASP A 335 ? 0.63899899 0.82470429 0.77698737 -0.04949509 -0.00582647 -0.25629556 335 ASP AAA N +2660 C CA . ASP A 335 ? 0.68100423 0.85732108 0.85425067 -0.05309523 0.00375635 -0.26212662 335 ASP AAA CA +2661 C C . ASP A 335 ? 0.65203726 0.82158595 0.84238046 -0.05532907 0.00559255 -0.25554571 335 ASP AAA C +2662 O O . ASP A 335 ? 0.64514697 0.80187225 0.85772288 -0.05913774 0.01688343 -0.25215551 335 ASP AAA O +2663 C CB . ASP A 335 ? 0.74885643 0.93519151 0.94551551 -0.05354031 0.00071379 -0.28646922 335 ASP AAA CB +2664 C CG . ASP A 335 ? 0.80771625 0.98168969 1.03055429 -0.05666643 0.01284286 -0.29016089 335 ASP AAA CG +2665 O OD1 . ASP A 335 ? 0.83340168 0.99286067 1.07683015 -0.06043277 0.02173788 -0.28231236 335 ASP AAA OD1 +2666 O OD2 . ASP A 335 ? 0.80981255 0.98796105 1.03121853 -0.05517851 0.01367812 -0.30028760 335 ASP AAA OD2 +2667 N N . GLU A 336 ? 0.63107651 0.80871671 0.81063163 -0.05284092 -0.00520483 -0.25363487 336 GLU AAA N +2668 C CA . GLU A 336 ? 0.62046486 0.79350257 0.81432146 -0.05425660 -0.00360808 -0.24732348 336 GLU AAA CA +2669 C C . GLU A 336 ? 0.57612479 0.73423028 0.75212967 -0.05461575 0.00528255 -0.22482048 336 GLU AAA C +2670 O O . GLU A 336 ? 0.56528366 0.71194863 0.75692016 -0.05791300 0.01650458 -0.21839429 336 GLU AAA O +2671 C CB . GLU A 336 ? 0.64226019 0.82880890 0.83183825 -0.05022626 -0.01986376 -0.25388235 336 GLU AAA CB +2672 C CG . GLU A 336 ? 0.67836356 0.88035578 0.88745856 -0.04911499 -0.03032525 -0.27793309 336 GLU AAA CG +2673 C CD . GLU A 336 ? 0.69529641 0.91060174 0.90055722 -0.04375903 -0.04900852 -0.28582463 336 GLU AAA CD +2674 O OE1 . GLU A 336 ? 0.69756711 0.91392541 0.86768305 -0.03903005 -0.05896645 -0.27566215 336 GLU AAA OE1 +2675 O OE2 . GLU A 336 ? 0.71285176 0.93714541 0.95129108 -0.04425882 -0.05400210 -0.30247623 336 GLU AAA OE2 +2676 N N . TRP A 337 ? 0.54198796 0.70023668 0.68495727 -0.05140608 0.00046320 -0.21331401 337 TRP AAA N +2677 C CA . TRP A 337 ? 0.50501812 0.65030730 0.63040888 -0.05128229 0.00760309 -0.19381112 337 TRP AAA CA +2678 C C . TRP A 337 ? 0.49460909 0.62710047 0.62943274 -0.05372809 0.02102593 -0.19025044 337 TRP AAA C +2679 O O . TRP A 337 ? 0.47530976 0.59453243 0.60970587 -0.05449726 0.02912732 -0.17758816 337 TRP AAA O +2680 C CB . TRP A 337 ? 0.49966511 0.64847124 0.59175241 -0.04848684 0.00099956 -0.18489406 337 TRP AAA CB +2681 C CG . TRP A 337 ? 0.50319189 0.65810442 0.58047146 -0.04559641 -0.01170636 -0.18146984 337 TRP AAA CG +2682 C CD1 . TRP A 337 ? 0.51879156 0.68346381 0.57504249 -0.04315837 -0.02297535 -0.18461454 337 TRP AAA CD1 +2683 C CD2 . TRP A 337 ? 0.50650209 0.65704024 0.58803064 -0.04439137 -0.01475166 -0.17394210 337 TRP AAA CD2 +2684 N NE1 . TRP A 337 ? 0.53160000 0.69661224 0.57884598 -0.04023252 -0.03386770 -0.17857291 337 TRP AAA NE1 +2685 C CE2 . TRP A 337 ? 0.52464473 0.68182176 0.58878553 -0.04077809 -0.02924934 -0.17281753 337 TRP AAA CE2 +2686 C CE3 . TRP A 337 ? 0.50069737 0.64216089 0.59796309 -0.04579515 -0.00648504 -0.16825908 337 TRP AAA CE3 +2687 C CZ2 . TRP A 337 ? 0.53550625 0.69058013 0.60108262 -0.03810726 -0.03661648 -0.16714458 337 TRP AAA CZ2 +2688 C CZ3 . TRP A 337 ? 0.50903428 0.65022254 0.60704708 -0.04353382 -0.01249838 -0.16359104 337 TRP AAA CZ3 +2689 C CH2 . TRP A 337 ? 0.52612138 0.67409360 0.61021841 -0.03953374 -0.02783308 -0.16350941 337 TRP AAA CH2 +2690 N N . LYS A 338 ? 0.49964958 0.63580561 0.64155668 -0.05424688 0.02246825 -0.20164026 338 LYS AAA N +2691 C CA . LYS A 338 ? 0.50076580 0.62417239 0.65233254 -0.05552918 0.03321464 -0.19926180 338 LYS AAA CA +2692 C C . LYS A 338 ? 0.50049353 0.61209702 0.67913055 -0.05937266 0.04229114 -0.19981056 338 LYS AAA C +2693 O O . LYS A 338 ? 0.50562310 0.60037059 0.68442124 -0.06010168 0.05174343 -0.18786129 338 LYS AAA O +2694 C CB . LYS A 338 ? 0.51844805 0.64982104 0.67605793 -0.05496068 0.03192285 -0.21452926 338 LYS AAA CB +2695 C CG . LYS A 338 ? 0.53743815 0.65502977 0.70774364 -0.05533099 0.04143427 -0.21345486 338 LYS AAA CG +2696 C CD . LYS A 338 ? 0.54791403 0.67347246 0.73210299 -0.05488927 0.04036417 -0.23216116 338 LYS AAA CD +2697 C CE . LYS A 338 ? 0.55899620 0.70035148 0.72017729 -0.05189586 0.03464984 -0.23719750 338 LYS AAA CE +2698 N NZ . LYS A 338 ? 0.57346642 0.71997440 0.74812460 -0.05081099 0.03626000 -0.25400561 338 LYS AAA NZ +2699 N N . SER A 339 ? 0.51163793 0.63225043 0.71301669 -0.06184983 0.03929145 -0.21410821 339 SER AAA N +2700 C CA . SER A 339 ? 0.52285773 0.63424289 0.75422037 -0.06696168 0.04917336 -0.21712625 339 SER AAA CA +2701 C C . SER A 339 ? 0.51420224 0.61497414 0.73869199 -0.06805909 0.05628385 -0.20070805 339 SER AAA C +2702 O O . SER A 339 ? 0.51242143 0.59594929 0.74338806 -0.07103454 0.06883170 -0.19151179 339 SER AAA O +2703 C CB . SER A 339 ? 0.54489106 0.67124611 0.80328274 -0.06913830 0.04301786 -0.23741227 339 SER AAA CB +2704 O OG . SER A 339 ? 0.61760807 0.73558652 0.90856898 -0.07538392 0.05420524 -0.24100110 339 SER AAA OG +2705 N N . LEU A 340 ? 0.49912313 0.60960639 0.70894694 -0.06523526 0.04783642 -0.19706525 340 LEU AAA N +2706 C CA . LEU A 340 ? 0.47952688 0.58239460 0.68010592 -0.06508914 0.05273966 -0.18291958 340 LEU AAA CA +2707 C C . LEU A 340 ? 0.47856343 0.56445283 0.65686154 -0.06336188 0.05985650 -0.16542104 340 LEU AAA C +2708 O O . LEU A 340 ? 0.48950714 0.56211662 0.66754782 -0.06502224 0.07021260 -0.15508603 340 LEU AAA O +2709 C CB . LEU A 340 ? 0.48300463 0.59895128 0.66927791 -0.06093811 0.03945585 -0.18261002 340 LEU AAA CB +2710 C CG . LEU A 340 ? 0.48688006 0.61771297 0.69666255 -0.06162585 0.03218036 -0.19778092 340 LEU AAA CG +2711 C CD1 . LEU A 340 ? 0.48129499 0.62330830 0.67289412 -0.05604048 0.01588123 -0.19712609 340 LEU AAA CD1 +2712 C CD2 . LEU A 340 ? 0.48467976 0.61120415 0.71750379 -0.06579516 0.04356774 -0.19742543 340 LEU AAA CD2 +2713 N N . THR A 341 ? 0.46652675 0.55344373 0.62633419 -0.05989237 0.05435165 -0.16289197 341 THR AAA N +2714 C CA . THR A 341 ? 0.46907678 0.54167408 0.61056048 -0.05743989 0.05909011 -0.14850193 341 THR AAA CA +2715 C C . THR A 341 ? 0.47955760 0.53516996 0.63543463 -0.05985037 0.07047407 -0.14689098 341 THR AAA C +2716 O O . THR A 341 ? 0.46639779 0.50565571 0.61277425 -0.05904467 0.07761358 -0.13339625 341 THR AAA O +2717 C CB . THR A 341 ? 0.46507493 0.54475385 0.58831990 -0.05380898 0.05148819 -0.14839928 341 THR AAA CB +2718 O OG1 . THR A 341 ? 0.46412221 0.55732656 0.57342219 -0.05230209 0.04143616 -0.14875145 341 THR AAA OG1 +2719 C CG2 . THR A 341 ? 0.45464325 0.52167773 0.56135446 -0.05064514 0.05464845 -0.13477276 341 THR AAA CG2 +2720 N N . TYR A 342 ? 0.49808276 0.55671793 0.67611265 -0.06249411 0.07152320 -0.16069233 342 TYR AAA N +2721 C CA . TYR A 342 ? 0.53056169 0.57154262 0.72456729 -0.06493822 0.08155323 -0.15972264 342 TYR AAA CA +2722 C C . TYR A 342 ? 0.56037498 0.58728600 0.76250827 -0.06948997 0.09354138 -0.15106638 342 TYR AAA C +2723 O O . TYR A 342 ? 0.55884820 0.56478214 0.75519866 -0.06942634 0.10220629 -0.13863499 342 TYR AAA O +2724 C CB . TYR A 342 ? 0.53600240 0.58438647 0.75660759 -0.06751899 0.07995539 -0.17862460 342 TYR AAA CB +2725 C CG . TYR A 342 ? 0.55708730 0.58597487 0.79479694 -0.06938291 0.08872122 -0.17805047 342 TYR AAA CG +2726 C CD1 . TYR A 342 ? 0.57153821 0.58647180 0.79581487 -0.06464212 0.08921330 -0.16847733 342 TYR AAA CD1 +2727 C CD2 . TYR A 342 ? 0.57444394 0.59786588 0.84355909 -0.07581545 0.09620825 -0.18705614 342 TYR AAA CD2 +2728 C CE1 . TYR A 342 ? 0.59951633 0.59423697 0.83930516 -0.06545595 0.09588341 -0.16712305 342 TYR AAA CE1 +2729 C CE2 . TYR A 342 ? 0.59057796 0.59331554 0.87587786 -0.07780062 0.10426287 -0.18533900 342 TYR AAA CE2 +2730 C CZ . TYR A 342 ? 0.60611981 0.59363627 0.87579995 -0.07221684 0.10363641 -0.17488724 342 TYR AAA CZ +2731 O OH . TYR A 342 ? 0.62369049 0.58874309 0.90944278 -0.07331461 0.11018496 -0.17267765 342 TYR AAA OH +2732 N N . ASP A 343 ? 0.60037959 0.63911241 0.81500840 -0.07307523 0.09379564 -0.15777987 343 ASP AAA N +2733 C CA . ASP A 343 ? 0.66544288 0.69503307 0.88869131 -0.07798695 0.10622216 -0.15141533 343 ASP AAA CA +2734 C C . ASP A 343 ? 0.65832657 0.67474067 0.85214329 -0.07457203 0.11045499 -0.13223839 343 ASP AAA C +2735 O O . ASP A 343 ? 0.67217386 0.67210317 0.86588871 -0.07790758 0.12374288 -0.12261514 343 ASP AAA O +2736 C CB . ASP A 343 ? 0.72338700 0.77206427 0.96396899 -0.08067499 0.10300588 -0.16319150 343 ASP AAA CB +2737 C CG . ASP A 343 ? 0.80211604 0.85861909 1.08064103 -0.08672433 0.10532975 -0.18140715 343 ASP AAA CG +2738 O OD1 . ASP A 343 ? 0.87797606 0.92121160 1.17610860 -0.09342712 0.12004372 -0.17987095 343 ASP AAA OD1 +2739 O OD2 . ASP A 343 ? 0.87344897 0.94866562 1.16112435 -0.08475178 0.09239452 -0.19695587 343 ASP AAA OD2 +2740 N N . GLU A 344 ? 0.61302280 0.63686478 0.78208125 -0.06825812 0.09945565 -0.12719603 344 GLU AAA N +2741 C CA . GLU A 344 ? 0.61507475 0.62875390 0.75721979 -0.06431095 0.10116357 -0.11131462 344 GLU AAA CA +2742 C C . GLU A 344 ? 0.59235489 0.58529347 0.72019929 -0.06125440 0.10494018 -0.09960323 344 GLU AAA C +2743 O O . GLU A 344 ? 0.58115458 0.55843598 0.69304979 -0.05996860 0.11189971 -0.08653046 344 GLU AAA O +2744 C CB . GLU A 344 ? 0.63292634 0.66064793 0.75676852 -0.05911499 0.08793432 -0.11043682 344 GLU AAA CB +2745 C CG . GLU A 344 ? 0.64263070 0.68652582 0.77557254 -0.06044989 0.08356728 -0.11805651 344 GLU AAA CG +2746 C CD . GLU A 344 ? 0.69073623 0.72964096 0.82469225 -0.06224789 0.09308661 -0.11289363 344 GLU AAA CD +2747 O OE1 . GLU A 344 ? 0.70542753 0.72806430 0.82340848 -0.06116650 0.10138112 -0.10044516 344 GLU AAA OE1 +2748 O OE2 . GLU A 344 ? 0.68682450 0.73849976 0.83782423 -0.06441365 0.09210049 -0.12216075 344 GLU AAA OE2 +2749 N N . VAL A 345 ? 0.58080965 0.57378507 0.71375334 -0.05940526 0.09972183 -0.10485669 345 VAL AAA N +2750 C CA . VAL A 345 ? 0.61239535 0.58598447 0.73532915 -0.05551685 0.10153183 -0.09531291 345 VAL AAA CA +2751 C C . VAL A 345 ? 0.66993320 0.62160742 0.80265337 -0.05998204 0.11523226 -0.08906924 345 VAL AAA C +2752 O O . VAL A 345 ? 0.69016463 0.62156153 0.80468625 -0.05714269 0.11998819 -0.07435568 345 VAL AAA O +2753 C CB . VAL A 345 ? 0.59867215 0.57857561 0.72977769 -0.05276198 0.09376182 -0.10491599 345 VAL AAA CB +2754 C CG1 . VAL A 345 ? 0.62023866 0.57901555 0.74691927 -0.04838945 0.09532349 -0.09674074 345 VAL AAA CG1 +2755 C CG2 . VAL A 345 ? 0.57789737 0.57729518 0.69572270 -0.04893622 0.08226557 -0.10870779 345 VAL AAA CG2 +2756 N N . ILE A 346 ? 0.70406866 0.65976679 0.86534500 -0.06706025 0.12131685 -0.10045681 346 ILE AAA N +2757 C CA . ILE A 346 ? 0.72460550 0.65970093 0.90093338 -0.07301319 0.13530953 -0.09627233 346 ILE AAA CA +2758 C C . ILE A 346 ? 0.74748087 0.67191184 0.91036904 -0.07609762 0.14762405 -0.08332649 346 ILE AAA C +2759 O O . ILE A 346 ? 0.78272033 0.68224823 0.93734866 -0.07747048 0.15838048 -0.07006650 346 ILE AAA O +2760 C CB . ILE A 346 ? 0.72422528 0.67019355 0.93817973 -0.08036572 0.13795458 -0.11439724 346 ILE AAA CB +2761 C CG1 . ILE A 346 ? 0.71095544 0.66498399 0.93743861 -0.07714808 0.12723036 -0.12780167 346 ILE AAA CG1 +2762 C CG2 . ILE A 346 ? 0.75223804 0.67818445 0.98506165 -0.08870237 0.15479219 -0.11008170 346 ILE AAA CG2 +2763 C CD1 . ILE A 346 ? 0.72614682 0.65819335 0.94649577 -0.07262030 0.12713642 -0.11959311 346 ILE AAA CD1 +2764 N N . SER A 347 ? 0.74270093 0.68565178 0.90295565 -0.07692159 0.14593288 -0.08745319 347 SER AAA N +2765 C CA . SER A 347 ? 0.74072188 0.67862737 0.89270365 -0.08036892 0.15822905 -0.07932217 347 SER AAA CA +2766 C C . SER A 347 ? 0.74292868 0.66508955 0.85699391 -0.07358717 0.15812035 -0.06154884 347 SER AAA C +2767 O O . SER A 347 ? 0.75389773 0.66353494 0.85584551 -0.07608946 0.17102981 -0.05148241 347 SER AAA O +2768 C CB . SER A 347 ? 0.72680104 0.68998587 0.88990754 -0.08197409 0.15435040 -0.09090179 347 SER AAA CB +2769 O OG . SER A 347 ? 0.74189949 0.71581346 0.94169080 -0.08982585 0.15962116 -0.10588387 347 SER AAA OG +2770 N N . PHE A 348 ? 0.73629218 0.66028845 0.83218813 -0.06511010 0.14372711 -0.05877084 348 PHE AAA N +2771 C CA . PHE A 348 ? 0.75000417 0.66656959 0.81247842 -0.05766375 0.13936003 -0.04610842 348 PHE AAA CA +2772 C C . PHE A 348 ? 0.80932540 0.69767320 0.85216582 -0.05730373 0.15112704 -0.02992924 348 PHE AAA C +2773 O O . PHE A 348 ? 0.80742013 0.67694432 0.85525382 -0.05826995 0.15525517 -0.02515192 348 PHE AAA O +2774 C CB . PHE A 348 ? 0.72916567 0.64973128 0.78111267 -0.04956288 0.12344560 -0.04638277 348 PHE AAA CB +2775 C CG . PHE A 348 ? 0.72617769 0.63548297 0.74649042 -0.04145408 0.11847481 -0.03352782 348 PHE AAA CG +2776 C CD1 . PHE A 348 ? 0.70817429 0.62772137 0.71311605 -0.03882600 0.11465490 -0.03214693 348 PHE AAA CD1 +2777 C CD2 . PHE A 348 ? 0.73998630 0.62755585 0.74696684 -0.03603126 0.11705782 -0.02340184 348 PHE AAA CD2 +2778 C CE1 . PHE A 348 ? 0.73335308 0.64305484 0.71052700 -0.03114220 0.10934128 -0.02198748 348 PHE AAA CE1 +2779 C CE2 . PHE A 348 ? 0.75518972 0.63284862 0.73338556 -0.02778740 0.11096833 -0.01277103 348 PHE AAA CE2 +2780 C CZ . PHE A 348 ? 0.74172276 0.63103372 0.70520735 -0.02550768 0.10718226 -0.01256378 348 PHE AAA CZ +2781 N N . VAL A 349 ? 0.85596538 0.74106699 0.87504184 -0.05530170 0.15564743 -0.02163662 349 VAL AAA N +2782 C CA . VAL A 349 ? 0.91274977 0.77171332 0.90558636 -0.05407586 0.16646284 -0.00538319 349 VAL AAA CA +2783 C C . VAL A 349 ? 0.91649103 0.77025998 0.87538010 -0.04293986 0.15409423 0.00330303 349 VAL AAA C +2784 O O . VAL A 349 ? 0.91719294 0.78624499 0.86696362 -0.04005343 0.14872755 -0.00035338 349 VAL AAA O +2785 C CB . VAL A 349 ? 0.95027936 0.81018162 0.94358552 -0.06167414 0.18460038 -0.00440166 349 VAL AAA CB +2786 C CG1 . VAL A 349 ? 0.98901963 0.82149923 0.94926870 -0.06038412 0.19686347 0.01341221 349 VAL AAA CG1 +2787 C CG2 . VAL A 349 ? 0.94932854 0.81665897 0.98079377 -0.07308894 0.19664404 -0.01498238 349 VAL AAA CG2 +2788 N N . PRO A 350 ? 0.93555427 0.76751620 0.87608713 -0.03596326 0.14846992 0.01434316 350 PRO AAA N +2789 C CA . PRO A 350 ? 0.96346599 0.79103011 0.87379718 -0.02488142 0.13560015 0.02120938 350 PRO AAA CA +2790 C C . PRO A 350 ? 1.05805564 0.87921584 0.93911564 -0.02366168 0.14380264 0.02931247 350 PRO AAA C +2791 O O . PRO A 350 ? 1.09437478 0.90214759 0.96967149 -0.02986659 0.16110617 0.03618321 350 PRO AAA O +2792 C CB . PRO A 350 ? 0.96002328 0.76255536 0.86043572 -0.01847205 0.13012595 0.03127243 350 PRO AAA CB +2793 C CG . PRO A 350 ? 0.97902095 0.76455802 0.89428073 -0.02723398 0.14596699 0.03534029 350 PRO AAA CG +2794 C CD . PRO A 350 ? 0.95713204 0.76692843 0.90621567 -0.03775733 0.15318280 0.02024468 350 PRO AAA CD +2795 N N . PRO A 351 ? 1.15360498 0.98436910 1.01607513 -0.01597752 0.13235505 0.02805021 351 PRO AAA N +2796 C CA . PRO A 351 ? 1.24934638 1.07737422 1.08519733 -0.01435478 0.13933629 0.03271391 351 PRO AAA CA +2797 C C . PRO A 351 ? 1.35351634 1.15098119 1.15395367 -0.00970236 0.14536667 0.04942193 351 PRO AAA C +2798 O O . PRO A 351 ? 1.35105312 1.13202369 1.14165819 -0.00262983 0.13518126 0.05679055 351 PRO AAA O +2799 C CB . PRO A 351 ? 1.22005391 1.06514537 1.04943442 -0.00642205 0.12199147 0.02585079 351 PRO AAA CB +2800 C CG . PRO A 351 ? 1.18238008 1.02753329 1.02098155 -0.00088119 0.10583708 0.02453081 351 PRO AAA CG +2801 C CD . PRO A 351 ? 1.15790176 1.00224447 1.02468002 -0.00868497 0.11280364 0.02156785 351 PRO AAA CD +2802 N N . PRO A 352 ? 1.44509101 1.23366106 1.22506809 -0.01333715 0.16216667 0.05585939 352 PRO AAA N +2803 C CA . PRO A 352 ? 1.52934623 1.28665733 1.27155316 -0.00962315 0.16969356 0.07342015 352 PRO AAA CA +2804 C C . PRO A 352 ? 1.58255196 1.32989442 1.29113543 0.00508967 0.15054497 0.07941685 352 PRO AAA C +2805 O O . PRO A 352 ? 1.55882800 1.32424641 1.26347172 0.01101181 0.13843325 0.07048730 352 PRO AAA O +2806 C CB . PRO A 352 ? 1.52629137 1.28451145 1.25364602 -0.01622337 0.19068648 0.07502628 352 PRO AAA CB +2807 C CG . PRO A 352 ? 1.49166965 1.27894342 1.26091743 -0.02630856 0.19744551 0.05834278 352 PRO AAA CG +2808 C CD . PRO A 352 ? 1.44698167 1.25480342 1.23866844 -0.02103399 0.17514142 0.04646053 352 PRO AAA CD +2809 N N . LEU A 353 ? 1.62257946 1.34045196 1.30884886 0.01101357 0.14736348 0.09418741 353 LEU AAA N +2810 C CA . LEU A 353 ? 1.64390278 1.34909403 1.29882121 0.02592819 0.12800978 0.10047592 353 LEU AAA CA +2811 C C . LEU A 353 ? 1.53323829 1.26178205 1.21273530 0.03214543 0.10590055 0.08635334 353 LEU AAA C +2812 O O . LEU A 353 ? 1.46404243 1.18219709 1.14521742 0.04025403 0.09082974 0.08923134 353 LEU AAA O +2813 C CB . LEU A 353 ? 1.70517361 1.40629601 1.31772971 0.03127907 0.13133660 0.10484874 353 LEU AAA CB +2814 C CG . LEU A 353 ? 1.76416540 1.44149768 1.34542513 0.02559255 0.15452123 0.11982954 353 LEU AAA CG +2815 C CD1 . LEU A 353 ? 1.78828931 1.43298984 1.36435699 0.02418353 0.15972024 0.13648057 353 LEU AAA CD1 +2816 C CD2 . LEU A 353 ? 1.74370861 1.43952966 1.34676397 0.01115431 0.17743191 0.11151502 353 LEU AAA CD2 +2817 N N . GLU B 4 ? 1.40090120 1.20521271 1.32302678 -0.02009062 0.01558096 -0.02725622 4 GLU BBB N +2818 C CA . GLU B 4 ? 1.36597729 1.18159544 1.29182649 -0.02115809 0.00417818 -0.02741892 4 GLU BBB CA +2819 C C . GLU B 4 ? 1.24823201 1.08479977 1.19959402 -0.01410764 0.00298223 -0.02266624 4 GLU BBB C +2820 O O . GLU B 4 ? 1.27721596 1.12951684 1.23683453 -0.01210751 -0.00750517 -0.02108883 4 GLU BBB O +2821 C CB . GLU B 4 ? 1.37993765 1.17860651 1.29034734 -0.02735599 0.00758712 -0.03102460 4 GLU BBB CB +2822 C CG . GLU B 4 ? 1.39050734 1.16684365 1.27133334 -0.03638871 0.00492762 -0.03548204 4 GLU BBB CG +2823 C CD . GLU B 4 ? 1.39775944 1.18097878 1.27316093 -0.03912028 -0.01093754 -0.03521718 4 GLU BBB CD +2824 O OE1 . GLU B 4 ? 1.37963009 1.14974749 1.23737836 -0.04285749 -0.01125144 -0.03669020 4 GLU BBB OE1 +2825 O OE2 . GLU B 4 ? 1.37913883 1.18019855 1.26877642 -0.03735174 -0.02209497 -0.03318839 4 GLU BBB OE2 +2826 N N . ARG B 5 ? 1.12272227 0.95783699 1.08580256 -0.01079627 0.01401810 -0.02006610 5 ARG BBB N +2827 C CA . ARG B 5 ? 1.02407324 0.87652338 1.00957406 -0.00500438 0.01247490 -0.01465173 5 ARG BBB CA +2828 C C . ARG B 5 ? 0.92955387 0.78102249 0.93089914 -0.00077407 0.02371926 -0.00977099 5 ARG BBB C +2829 O O . ARG B 5 ? 0.92889774 0.77485216 0.93765521 0.00030679 0.03341546 -0.00800196 5 ARG BBB O +2830 C CB . ARG B 5 ? 1.03779149 0.89142990 1.02520370 -0.00579298 0.01199689 -0.01512076 5 ARG BBB CB +2831 C CG . ARG B 5 ? 1.06710505 0.91269249 1.03702271 -0.01196865 0.00595527 -0.02048255 5 ARG BBB CG +2832 C CD . ARG B 5 ? 1.07897615 0.93339181 1.05601990 -0.01164041 0.00078159 -0.01989967 5 ARG BBB CD +2833 N NE . ARG B 5 ? 1.06535423 0.93765551 1.05457544 -0.00767687 -0.00776478 -0.01672286 5 ARG BBB NE +2834 C CZ . ARG B 5 ? 1.01294565 0.89159805 0.99956477 -0.00829285 -0.01678392 -0.01740981 5 ARG BBB CZ +2835 N NH1 . ARG B 5 ? 1.03694379 0.90704900 1.01013112 -0.01269637 -0.02020720 -0.02062104 5 ARG BBB NH1 +2836 N NH2 . ARG B 5 ? 0.97817236 0.87027764 0.97461748 -0.00487413 -0.02211942 -0.01467499 5 ARG BBB NH2 +2837 N N . PRO B 6 ? 0.81778651 0.67517805 0.82755572 0.00185203 0.02277362 -0.00671089 6 PRO BBB N +2838 C CA . PRO B 6 ? 0.74634331 0.59820366 0.76973337 0.00462862 0.03520210 -0.00260927 6 PRO BBB CA +2839 C C . PRO B 6 ? 0.67595452 0.53664172 0.72477496 0.00909664 0.03914316 0.00499741 6 PRO BBB C +2840 O O . PRO B 6 ? 0.60744101 0.48162228 0.66378593 0.01054297 0.02961513 0.00798230 6 PRO BBB O +2841 C CB . PRO B 6 ? 0.74636120 0.60642546 0.77448326 0.00615023 0.02924142 -0.00067032 6 PRO BBB CB +2842 C CG . PRO B 6 ? 0.75526172 0.63124490 0.78210843 0.00625290 0.01333361 -0.00066226 6 PRO BBB CG +2843 C CD . PRO B 6 ? 0.77873302 0.64862698 0.78798956 0.00243226 0.01034959 -0.00643318 6 PRO BBB CD +2844 N N . THR B 7 ? 0.65502238 0.50679660 0.71724343 0.01109091 0.05377639 0.00857641 7 THR BBB N +2845 C CA . THR B 7 ? 0.63837385 0.49912709 0.72964036 0.01557047 0.05729237 0.01777249 7 THR BBB CA +2846 C C . THR B 7 ? 0.59792310 0.47078437 0.71070528 0.01863780 0.05259315 0.02527085 7 THR BBB C +2847 O O . THR B 7 ? 0.61700487 0.48392010 0.72637761 0.01816177 0.05688857 0.02348533 7 THR BBB O +2848 C CB . THR B 7 ? 0.65038943 0.49536267 0.74891728 0.01628121 0.07640556 0.01874418 7 THR BBB CB +2849 O OG1 . THR B 7 ? 0.64589179 0.48534504 0.76223099 0.01879818 0.08869195 0.02349411 7 THR BBB OG1 +2850 C CG2 . THR B 7 ? 0.68128979 0.50550419 0.75007164 0.01110310 0.08437870 0.00890119 7 THR BBB CG2 +2851 N N . PHE B 8 ? 0.54704261 0.43597302 0.68041110 0.02112033 0.04289620 0.03375692 8 PHE BBB N +2852 C CA . PHE B 8 ? 0.51735300 0.41883472 0.67192757 0.02300007 0.03512613 0.04211612 8 PHE BBB CA +2853 C C . PHE B 8 ? 0.53987056 0.44082853 0.72769940 0.02649941 0.04619716 0.05227026 8 PHE BBB C +2854 O O . PHE B 8 ? 0.59564984 0.49102250 0.79161215 0.02786279 0.05590004 0.05428616 8 PHE BBB O +2855 C CB . PHE B 8 ? 0.50592589 0.42251205 0.65961230 0.02216642 0.01663013 0.04560854 8 PHE BBB CB +2856 C CG . PHE B 8 ? 0.49621892 0.41493151 0.62379527 0.01927762 0.00591371 0.03752284 8 PHE BBB CG +2857 C CD1 . PHE B 8 ? 0.50172865 0.41518068 0.60665601 0.01727617 0.00567042 0.02916682 8 PHE BBB CD1 +2858 C CD2 . PHE B 8 ? 0.48356423 0.40907267 0.61101043 0.01845464 -0.00336437 0.03863405 8 PHE BBB CD2 +2859 C CE1 . PHE B 8 ? 0.50249040 0.41802642 0.58764678 0.01491913 -0.00328119 0.02280410 8 PHE BBB CE1 +2860 C CE2 . PHE B 8 ? 0.49268305 0.41943812 0.59806895 0.01609053 -0.01169380 0.03158861 8 PHE BBB CE2 +2861 C CZ . PHE B 8 ? 0.49114090 0.41315433 0.57655746 0.01452511 -0.01142711 0.02399047 8 PHE BBB CZ +2862 N N . TYR B 9 ? 0.54772091 0.45413145 0.75614703 0.02790897 0.04530601 0.05886634 9 TYR BBB N +2863 C CA . TYR B 9 ? 0.55170888 0.46150386 0.79878843 0.03130228 0.05253944 0.07114439 9 TYR BBB CA +2864 C C . TYR B 9 ? 0.55121416 0.47760087 0.81814349 0.03099625 0.03561395 0.08079590 9 TYR BBB C +2865 O O . TYR B 9 ? 0.53940797 0.46955830 0.79062307 0.02872945 0.02549257 0.07634547 9 TYR BBB O +2866 C CB . TYR B 9 ? 0.56413579 0.45820111 0.82016343 0.03313457 0.07472442 0.06980971 9 TYR BBB CB +2867 C CG . TYR B 9 ? 0.57203269 0.46534151 0.82789421 0.03268148 0.07488355 0.06844890 9 TYR BBB CG +2868 C CD1 . TYR B 9 ? 0.56106752 0.44712785 0.78186703 0.02956386 0.07226291 0.05680660 9 TYR BBB CD1 +2869 C CD2 . TYR B 9 ? 0.57344496 0.47345310 0.86597133 0.03526030 0.07731717 0.07948968 9 TYR BBB CD2 +2870 C CE1 . TYR B 9 ? 0.56624687 0.45112318 0.78632033 0.02919066 0.07268619 0.05558943 9 TYR BBB CE1 +2871 C CE2 . TYR B 9 ? 0.58315063 0.48221833 0.87623858 0.03486208 0.07802153 0.07825374 9 TYR BBB CE2 +2872 C CZ . TYR B 9 ? 0.57857931 0.46981731 0.83420265 0.03189344 0.07591681 0.06596193 9 TYR BBB CZ +2873 O OH . TYR B 9 ? 0.56400585 0.45375407 0.81847513 0.03144825 0.07662917 0.06444651 9 TYR BBB OH +2874 N N . ARG B 10 ? 0.58739424 0.52254695 0.88936210 0.03290144 0.03282359 0.09444050 10 ARG BBB N +2875 C CA . ARG B 10 ? 0.62081945 0.57142347 0.94056797 0.03116734 0.01304312 0.10536970 10 ARG BBB CA +2876 C C . ARG B 10 ? 0.63173270 0.58610785 0.99286270 0.03345037 0.01857644 0.11716506 10 ARG BBB C +2877 O O . ARG B 10 ? 0.65667951 0.60334247 1.04040623 0.03723074 0.03789822 0.12039103 10 ARG BBB O +2878 C CB . ARG B 10 ? 0.67264152 0.62988710 0.99750245 0.03041351 0.00232299 0.11261524 10 ARG BBB CB +2879 C CG . ARG B 10 ? 0.72864217 0.69772500 1.05287266 0.02615340 -0.02199964 0.12016423 10 ARG BBB CG +2880 C CD . ARG B 10 ? 0.78226197 0.75439632 1.10869980 0.02529647 -0.03015052 0.12695450 10 ARG BBB CD +2881 N NE . ARG B 10 ? 0.83544058 0.81416845 1.15099382 0.01989833 -0.05310345 0.13225992 10 ARG BBB NE +2882 C CZ . ARG B 10 ? 0.88289726 0.85901743 1.16651893 0.01675965 -0.06206552 0.12640242 10 ARG BBB CZ +2883 N NH1 . ARG B 10 ? 0.85338986 0.82267421 1.11543489 0.01870675 -0.05133717 0.11558541 10 ARG BBB NH1 +2884 N NH2 . ARG B 10 ? 0.93020320 0.90920806 1.20306301 0.01111116 -0.08170816 0.13163413 10 ARG BBB NH2 +2885 N N . GLN B 11 ? 0.63788986 0.60309559 1.00918794 0.03084908 0.00218274 0.12366740 11 GLN BBB N +2886 C CA . GLN B 11 ? 0.62567514 0.59629631 1.03846252 0.03235246 0.00454191 0.13581300 11 GLN BBB CA +2887 C C . GLN B 11 ? 0.60874605 0.59219420 1.02577043 0.02747486 -0.02013024 0.14311287 11 GLN BBB C +2888 O O . GLN B 11 ? 0.57311273 0.55809319 0.95634800 0.02327997 -0.03508175 0.13622150 11 GLN BBB O +2889 C CB . GLN B 11 ? 0.63645273 0.59581923 1.04863524 0.03502978 0.02481215 0.12845115 11 GLN BBB CB +2890 C CG . GLN B 11 ? 0.66156292 0.62001139 1.04274511 0.03203634 0.01734467 0.11787622 11 GLN BBB CG +2891 C CD . GLN B 11 ? 0.69067013 0.63638592 1.07005000 0.03432461 0.03733025 0.11125681 11 GLN BBB CD +2892 O OE1 . GLN B 11 ? 0.69056761 0.63630480 1.10488915 0.03673900 0.04705101 0.11980756 11 GLN BBB OE1 +2893 N NE2 . GLN B 11 ? 0.71537632 0.64921987 1.05414701 0.03324737 0.04355431 0.09642342 11 GLN BBB NE2 +2894 N N . GLU B 12 ? 0.63840270 0.62969744 1.09775674 0.02776468 -0.02332442 0.15723732 12 GLU BBB N +2895 C CA . GLU B 12 ? 0.67501205 0.67769301 1.14396429 0.02224986 -0.04741704 0.16670486 12 GLU BBB CA +2896 C C . GLU B 12 ? 0.68536198 0.68857765 1.16688895 0.02255544 -0.04291950 0.16601399 12 GLU BBB C +2897 O O . GLU B 12 ? 0.66258854 0.66291076 1.17593527 0.02726967 -0.02454566 0.17020401 12 GLU BBB O +2898 C CB . GLU B 12 ? 0.67354888 0.68585229 1.18352973 0.02124806 -0.05871508 0.18609354 12 GLU BBB CB +2899 C CG . GLU B 12 ? 0.69069219 0.71390849 1.21918941 0.01469679 -0.08410975 0.19955477 12 GLU BBB CG +2900 C CD . GLU B 12 ? 0.72195542 0.75458890 1.29772854 0.01361265 -0.09503055 0.22097276 12 GLU BBB CD +2901 O OE1 . GLU B 12 ? 0.69328856 0.72436965 1.28479755 0.01809230 -0.08367137 0.22510256 12 GLU BBB OE1 +2902 O OE2 . GLU B 12 ? 0.73335761 0.77460408 1.33193088 0.00805237 -0.11501291 0.23420244 12 GLU BBB OE2 +2903 N N . LEU B 13 ? 0.71085435 0.71618855 1.16607118 0.01756646 -0.05809575 0.16017812 13 LEU BBB N +2904 C CA . LEU B 13 ? 0.75710833 0.76338035 1.22159028 0.01717202 -0.05616409 0.15935069 13 LEU BBB CA +2905 C C . LEU B 13 ? 0.81915259 0.83541209 1.29100299 0.00995637 -0.08236929 0.16891074 13 LEU BBB C +2906 O O . LEU B 13 ? 0.88310635 0.90776885 1.39849138 0.00885974 -0.08919089 0.18468532 13 LEU BBB O +2907 C CB . LEU B 13 ? 0.75438058 0.75054485 1.17625785 0.01816799 -0.04591856 0.14085133 13 LEU BBB CB +2908 C CG . LEU B 13 ? 0.76843560 0.75212985 1.18933094 0.02417105 -0.01830269 0.13251056 13 LEU BBB CG +2909 C CD1 . LEU B 13 ? 0.74216563 0.72571784 1.21254992 0.02855950 -0.00263310 0.14451297 13 LEU BBB CD1 +2910 C CD2 . LEU B 13 ? 0.80905074 0.78329289 1.19895506 0.02589953 -0.00899067 0.12188678 13 LEU BBB CD2 +2911 N N . ASN B 14 ? 0.84127438 0.85556042 1.27123380 0.00458630 -0.09691829 0.15985060 14 ASN BBB N +2912 C CA . ASN B 14 ? 0.88630813 0.90571159 1.31520581 -0.00290673 -0.11874019 0.16540760 14 ASN BBB CA +2913 C C . ASN B 14 ? 0.84919482 0.87378198 1.28762090 -0.00945084 -0.14154071 0.17941597 14 ASN BBB C +2914 O O . ASN B 14 ? 0.85362577 0.87633502 1.26589298 -0.01743076 -0.16135710 0.17896125 14 ASN BBB O +2915 C CB . ASN B 14 ? 0.95279419 0.96567094 1.33315802 -0.00612586 -0.12290405 0.14997946 14 ASN BBB CB +2916 C CG . ASN B 14 ? 0.98593211 0.99255824 1.35291553 -0.00031211 -0.10206766 0.13624966 14 ASN BBB CG +2917 O OD1 . ASN B 14 ? 1.02685654 1.02745056 1.38325441 0.00497556 -0.08544523 0.12838925 14 ASN BBB OD1 +2918 N ND2 . ASN B 14 ? 1.00167859 1.00851548 1.36719787 -0.00187313 -0.10344124 0.13334006 14 ASN BBB ND2 +2919 N N . LYS B 15 ? 0.81176525 0.84151363 1.28822708 -0.00650935 -0.13849388 0.19253297 15 LYS BBB N +2920 C CA . LYS B 15 ? 0.82252085 0.85487807 1.30280542 -0.01144088 -0.15658480 0.20427403 15 LYS BBB CA +2921 C C . LYS B 15 ? 0.79518068 0.81858784 1.22381568 -0.01292903 -0.15804873 0.19132328 15 LYS BBB C +2922 O O . LYS B 15 ? 0.79944694 0.81968498 1.20335221 -0.02087573 -0.17818083 0.19367374 15 LYS BBB O +2923 C CB . LYS B 15 ? 0.86926103 0.90687281 1.36255836 -0.02131515 -0.18433084 0.21845561 15 LYS BBB CB +2924 C CG . LYS B 15 ? 0.89421213 0.94259071 1.44803882 -0.02039044 -0.18586008 0.23577192 15 LYS BBB CG +2925 C CD . LYS B 15 ? 0.93514323 0.98763895 1.49803424 -0.03114602 -0.21387908 0.24795924 15 LYS BBB CD +2926 C CE . LYS B 15 ? 0.95649004 1.02111125 1.58595324 -0.03127190 -0.21992645 0.26979056 15 LYS BBB CE +2927 N NZ . LYS B 15 ? 0.97142816 1.04001689 1.63778949 -0.02148917 -0.19350827 0.26792479 15 LYS BBB NZ +2928 N N . THR B 16 ? 0.77015257 0.78805065 1.18239486 -0.00568439 -0.13612080 0.17776488 16 THR BBB N +2929 C CA . THR B 16 ? 0.74037814 0.75029790 1.10852623 -0.00594588 -0.13431026 0.16527703 16 THR BBB CA +2930 C C . THR B 16 ? 0.69231582 0.69752640 1.05698597 0.00239037 -0.10921811 0.15459082 16 THR BBB C +2931 O O . THR B 16 ? 0.64098793 0.64552128 1.02193975 0.00733800 -0.09281655 0.15156952 16 THR BBB O +2932 C CB . THR B 16 ? 0.75730276 0.76121163 1.08146715 -0.01112649 -0.14297926 0.15319377 16 THR BBB CB +2933 O OG1 . THR B 16 ? 0.76330870 0.75972676 1.05137801 -0.00936653 -0.13554206 0.14057407 16 THR BBB OG1 +2934 C CG2 . THR B 16 ? 0.75806171 0.76207286 1.08199346 -0.00907127 -0.13424638 0.14534339 16 THR BBB CG2 +2935 N N . ILE B 17 ? 0.67229545 0.67258322 1.01350737 0.00317610 -0.10661895 0.14884751 17 ILE BBB N +2936 C CA . ILE B 17 ? 0.66564834 0.66012228 1.00122428 0.00970053 -0.08511049 0.13944319 17 ILE BBB CA +2937 C C . ILE B 17 ? 0.59976465 0.58734095 0.90087497 0.01063589 -0.07629032 0.12235996 17 ILE BBB C +2938 O O . ILE B 17 ? 0.57434964 0.56041443 0.84549582 0.00638312 -0.08726327 0.11582407 17 ILE BBB O +2939 C CB . ILE B 17 ? 0.72877443 0.72099954 1.05466104 0.00984071 -0.08648182 0.14062998 17 ILE BBB CB +2940 C CG1 . ILE B 17 ? 0.80117244 0.78934598 1.08562577 0.00452184 -0.10001290 0.13357557 17 ILE BBB CG1 +2941 C CG2 . ILE B 17 ? 0.73312938 0.73204786 1.09744835 0.00954553 -0.09364799 0.15866666 17 ILE BBB CG2 +2942 C CD1 . ILE B 17 ? 0.83173585 0.81231266 1.08283424 0.00703932 -0.08780060 0.11733751 17 ILE BBB CD1 +2943 N N . TRP B 18 ? 0.54257774 0.52472860 0.84904826 0.01584278 -0.05613644 0.11592989 18 TRP BBB N +2944 C CA . TRP B 18 ? 0.52099669 0.49531820 0.79632837 0.01674159 -0.04694561 0.10066901 18 TRP BBB CA +2945 C C . TRP B 18 ? 0.50038135 0.46578267 0.76456988 0.02021643 -0.03077935 0.09311211 18 TRP BBB C +2946 O O . TRP B 18 ? 0.48745728 0.44807583 0.77219164 0.02397285 -0.01486807 0.09586146 18 TRP BBB O +2947 C CB . TRP B 18 ? 0.52915305 0.50204808 0.81543422 0.01810095 -0.03914003 0.09932610 18 TRP BBB CB +2948 C CG . TRP B 18 ? 0.54480082 0.52418649 0.82909846 0.01382132 -0.05516392 0.10185682 18 TRP BBB CG +2949 C CD1 . TRP B 18 ? 0.55347657 0.54145974 0.85464340 0.00969135 -0.07286569 0.11367671 18 TRP BBB CD1 +2950 C CD2 . TRP B 18 ? 0.54540086 0.52192020 0.80844545 0.01255639 -0.05546531 0.09251056 18 TRP BBB CD2 +2951 N NE1 . TRP B 18 ? 0.55415297 0.54404378 0.84478962 0.00569481 -0.08366078 0.11172176 18 TRP BBB NE1 +2952 C CE2 . TRP B 18 ? 0.54025185 0.52379072 0.80863070 0.00779914 -0.07273884 0.09883903 18 TRP BBB CE2 +2953 C CE3 . TRP B 18 ? 0.53951943 0.50746876 0.77923495 0.01445867 -0.04356413 0.07995933 18 TRP BBB CE3 +2954 C CZ2 . TRP B 18 ? 0.54202938 0.52459663 0.79392302 0.00551386 -0.07695612 0.09249553 18 TRP BBB CZ2 +2955 C CZ3 . TRP B 18 ? 0.53568017 0.50347340 0.76049781 0.01242705 -0.04837880 0.07444101 18 TRP BBB CZ3 +2956 C CH2 . TRP B 18 ? 0.53986955 0.51508427 0.77119124 0.00832251 -0.06414139 0.08040191 18 TRP BBB CH2 +2957 N N . GLU B 19 ? 0.47689667 0.43924266 0.70910549 0.01853506 -0.03486282 0.08406330 19 GLU BBB N +2958 C CA . GLU B 19 ? 0.47086450 0.42476794 0.68943334 0.02063825 -0.02233379 0.07655920 19 GLU BBB CA +2959 C C . GLU B 19 ? 0.43562216 0.38162518 0.62457871 0.01996996 -0.01690235 0.06306037 19 GLU BBB C +2960 O O . GLU B 19 ? 0.41785780 0.36552009 0.58331108 0.01740400 -0.02665600 0.05709077 19 GLU BBB O +2961 C CB . GLU B 19 ? 0.48181131 0.43847889 0.69153428 0.01919201 -0.03111268 0.07841875 19 GLU BBB CB +2962 C CG . GLU B 19 ? 0.49996614 0.44942927 0.70741022 0.02169241 -0.01795024 0.07496103 19 GLU BBB CG +2963 C CD . GLU B 19 ? 0.52833551 0.47962111 0.72635448 0.02050810 -0.02512800 0.07619213 19 GLU BBB CD +2964 O OE1 . GLU B 19 ? 0.55018604 0.50836962 0.75948846 0.01887694 -0.03750877 0.08615323 19 GLU BBB OE1 +2965 O OE2 . GLU B 19 ? 0.54910856 0.49392784 0.72854269 0.02081038 -0.01840878 0.06762585 19 GLU BBB OE2 +2966 N N . VAL B 20 ? 0.42941201 0.36557859 0.61986589 0.02194745 -0.00108688 0.05889272 20 VAL BBB N +2967 C CA . VAL B 20 ? 0.43701747 0.36461088 0.60094070 0.02065738 0.00309281 0.04766804 20 VAL BBB CA +2968 C C . VAL B 20 ? 0.44990051 0.36290511 0.60051060 0.02103947 0.01806683 0.04074740 20 VAL BBB C +2969 O O . VAL B 20 ? 0.44309303 0.35107365 0.60972321 0.02308749 0.02942868 0.04495809 20 VAL BBB O +2970 C CB . VAL B 20 ? 0.43869486 0.36495692 0.61084712 0.02108262 0.00661301 0.04855075 20 VAL BBB CB +2971 C CG1 . VAL B 20 ? 0.42605770 0.36581552 0.61344540 0.02000680 -0.00828552 0.05626624 20 VAL BBB CG1 +2972 C CG2 . VAL B 20 ? 0.44540197 0.36204007 0.63790917 0.02388042 0.02504770 0.05216141 20 VAL BBB CG2 +2973 N N . PRO B 21 ? 0.48204103 0.38688195 0.60318732 0.01858054 0.01828531 0.03038713 21 PRO BBB N +2974 C CA . PRO B 21 ? 0.50908589 0.39632824 0.61432177 0.01741263 0.03237318 0.02356535 21 PRO BBB CA +2975 C C . PRO B 21 ? 0.54788226 0.42251471 0.66492134 0.01891649 0.04961980 0.02562944 21 PRO BBB C +2976 O O . PRO B 21 ? 0.52081990 0.39812914 0.64859533 0.01997782 0.05000051 0.02858756 21 PRO BBB O +2977 C CB . PRO B 21 ? 0.49313036 0.37616327 0.56872714 0.01389795 0.02555656 0.01443519 21 PRO BBB CB +2978 C CG . PRO B 21 ? 0.48178405 0.38122606 0.55753148 0.01377914 0.00868197 0.01592305 21 PRO BBB CG +2979 C CD . PRO B 21 ? 0.47240075 0.38340998 0.57417780 0.01623630 0.00470928 0.02529128 21 PRO BBB CD +2980 N N . GLU B 22 ? 0.61583459 0.47514823 0.73024607 0.01877111 0.06502558 0.02383948 22 GLU BBB N +2981 C CA . GLU B 22 ? 0.70092440 0.54635912 0.82979941 0.02058348 0.08463061 0.02679568 22 GLU BBB CA +2982 C C . GLU B 22 ? 0.71242511 0.53993583 0.81745863 0.01766991 0.09305055 0.01940355 22 GLU BBB C +2983 O O . GLU B 22 ? 0.75215811 0.56569523 0.86629725 0.01884639 0.11059378 0.02113730 22 GLU BBB O +2984 C CB . GLU B 22 ? 0.77729565 0.60997152 0.90999377 0.02107359 0.09982854 0.02718554 22 GLU BBB CB +2985 C CG . GLU B 22 ? 0.84209782 0.65420622 0.93765497 0.01597771 0.10586499 0.01628548 22 GLU BBB CG +2986 C CD . GLU B 22 ? 0.94765848 0.74384707 1.04597926 0.01598992 0.12335093 0.01630129 22 GLU BBB CD +2987 O OE1 . GLU B 22 ? 1.06517637 0.84163743 1.13248372 0.01090081 0.12925114 0.00765023 22 GLU BBB OE1 +2988 O OE2 . GLU B 22 ? 0.99492824 0.79798919 1.12683821 0.02069905 0.13060927 0.02542792 22 GLU BBB OE2 +2989 N N . ARG B 23 ? 0.69966304 0.52647907 0.77490592 0.01377562 0.08127084 0.01169374 23 ARG BBB N +2990 C CA . ARG B 23 ? 0.71151727 0.52463204 0.76488757 0.01084499 0.08478823 0.00598671 23 ARG BBB CA +2991 C C . ARG B 23 ? 0.68205684 0.50506651 0.75774622 0.01416857 0.08419846 0.01178058 23 ARG BBB C +2992 O O . ARG B 23 ? 0.68845177 0.49654427 0.75729275 0.01337649 0.09570001 0.00983830 23 ARG BBB O +2993 C CB . ARG B 23 ? 0.73252320 0.54731792 0.75604779 0.00645460 0.06925339 -0.00121958 23 ARG BBB CB +2994 C CG . ARG B 23 ? 0.74333942 0.58326292 0.77744353 0.00833292 0.04966684 0.00164032 23 ARG BBB CG +2995 C CD . ARG B 23 ? 0.76031464 0.60103124 0.76870650 0.00438879 0.03651431 -0.00476096 23 ARG BBB CD +2996 N NE . ARG B 23 ? 0.78804559 0.61909145 0.77953303 0.00194451 0.03687845 -0.00844699 23 ARG BBB NE +2997 C CZ . ARG B 23 ? 0.81333196 0.64522761 0.78572404 -0.00128273 0.02539101 -0.01267952 23 ARG BBB CZ +2998 N NH1 . ARG B 23 ? 0.80239624 0.64437306 0.77140522 -0.00231246 0.01346672 -0.01388860 23 ARG BBB NH1 +2999 N NH2 . ARG B 23 ? 0.84319615 0.66550952 0.80130565 -0.00341016 0.02632096 -0.01516313 23 ARG BBB NH2 +3000 N N . TYR B 24 ? 0.63566971 0.48218334 0.73675931 0.01728273 0.07088274 0.01898679 24 TYR BBB N +3001 C CA . TYR B 24 ? 0.61829513 0.47543928 0.74276340 0.01978249 0.06823491 0.02538754 24 TYR BBB CA +3002 C C . TYR B 24 ? 0.64596236 0.50256777 0.80650544 0.02363251 0.08195108 0.03480777 24 TYR BBB C +3003 O O . TYR B 24 ? 0.69781625 0.56179392 0.87641847 0.02539519 0.08086916 0.04050556 24 TYR BBB O +3004 C CB . TYR B 24 ? 0.57632303 0.45593184 0.70692670 0.01980960 0.04655474 0.02845878 24 TYR BBB CB +3005 C CG . TYR B 24 ? 0.56132966 0.44169584 0.66045958 0.01652313 0.03452597 0.02000885 24 TYR BBB CG +3006 C CD1 . TYR B 24 ? 0.55739307 0.42795363 0.63450837 0.01428162 0.03588097 0.01348210 24 TYR BBB CD1 +3007 C CD2 . TYR B 24 ? 0.54598767 0.43553734 0.63802356 0.01558952 0.02282134 0.01892775 24 TYR BBB CD2 +3008 C CE1 . TYR B 24 ? 0.55465710 0.42606640 0.60655308 0.01132759 0.02495699 0.00693795 24 TYR BBB CE1 +3009 C CE2 . TYR B 24 ? 0.54274964 0.43268502 0.60986733 0.01283143 0.01323834 0.01197651 24 TYR BBB CE2 +3010 C CZ . TYR B 24 ? 0.54518175 0.42667264 0.59349841 0.01074253 0.01389413 0.00632130 24 TYR BBB CZ +3011 O OH . TYR B 24 ? 0.53934228 0.42179769 0.56675512 0.00807804 0.00410961 0.00070488 24 TYR BBB OH +3012 N N . GLN B 25 ? 0.68044353 0.52824247 0.85280383 0.02497574 0.09500094 0.03695558 25 GLN BBB N +3013 C CA . GLN B 25 ? 0.70177561 0.54408681 0.90826130 0.02860487 0.11297230 0.04534802 25 GLN BBB CA +3014 C C . GLN B 25 ? 0.71643543 0.56530213 0.94999099 0.03072532 0.11438036 0.05217592 25 GLN BBB C +3015 O O . GLN B 25 ? 0.73599780 0.58450007 0.95260918 0.02892278 0.10842466 0.04738577 25 GLN BBB O +3016 C CB . GLN B 25 ? 0.72822618 0.54138368 0.91407043 0.02722670 0.13672766 0.03852886 25 GLN BBB CB +3017 C CG . GLN B 25 ? 0.76732993 0.57303822 0.98390508 0.03072700 0.15622738 0.04596242 25 GLN BBB CG +3018 C CD . GLN B 25 ? 0.76102841 0.57898295 0.98835504 0.03177873 0.14783512 0.04988077 25 GLN BBB CD +3019 O OE1 . GLN B 25 ? 0.73191822 0.55054384 0.93026364 0.02872108 0.13706546 0.04274158 25 GLN BBB OE1 +3020 N NE2 . GLN B 25 ? 0.75578940 0.58360195 1.02693415 0.03609794 0.15264410 0.06205871 25 GLN BBB NE2 +3021 N N . ASN B 26 ? 0.72285104 0.57817596 1.00071120 0.03450546 0.12191220 0.06409177 26 ASN BBB N +3022 C CA . ASN B 26 ? 0.71950603 0.58169782 1.03090882 0.03666133 0.12417725 0.07263853 26 ASN BBB CA +3023 C C . ASN B 26 ? 0.68395120 0.56899673 0.99924684 0.03490184 0.09787662 0.07576261 26 ASN BBB C +3024 O O . ASN B 26 ? 0.69579577 0.58143693 1.00966680 0.03422211 0.09600130 0.07453467 26 ASN BBB O +3025 C CB . ASN B 26 ? 0.77272218 0.61335039 1.06931996 0.03635731 0.14342278 0.06629542 26 ASN BBB CB +3026 C CG . ASN B 26 ? 0.83693838 0.64826351 1.11513567 0.03614658 0.16989025 0.05998123 26 ASN BBB CG +3027 O OD1 . ASN B 26 ? 0.87820542 0.68544579 1.16023088 0.03690470 0.17630310 0.06117952 26 ASN BBB OD1 +3028 N ND2 . ASN B 26 ? 0.88732076 0.67620814 1.14332914 0.03458974 0.18572235 0.05309166 26 ASN BBB ND2 +3029 N N . LEU B 27 ? 0.67892426 0.58109444 0.99862117 0.03384992 0.07843431 0.07996377 27 LEU BBB N +3030 C CA . LEU B 27 ? 0.69341761 0.61348462 1.00979042 0.03103440 0.05383991 0.08170760 27 LEU BBB CA +3031 C C . LEU B 27 ? 0.72808510 0.66041780 1.08617151 0.03170814 0.04844135 0.09438792 27 LEU BBB C +3032 O O . LEU B 27 ? 0.76953936 0.71023113 1.16537821 0.03323711 0.04734353 0.10689052 27 LEU BBB O +3033 C CB . LEU B 27 ? 0.68479186 0.61598349 0.99265730 0.02921872 0.03671132 0.08294304 27 LEU BBB CB +3034 C CG . LEU B 27 ? 0.68881541 0.61477166 0.95125538 0.02674395 0.03106674 0.06991097 27 LEU BBB CG +3035 C CD1 . LEU B 27 ? 0.72022212 0.62789732 0.96390420 0.02783654 0.04970302 0.06197265 27 LEU BBB CD1 +3036 C CD2 . LEU B 27 ? 0.66622841 0.60472536 0.92282522 0.02458005 0.01216828 0.07225828 27 LEU BBB CD2 +3037 N N . SER B 28 ? 0.78628385 0.71971720 1.13804185 0.03025926 0.04431570 0.09155444 28 SER BBB N +3038 C CA . SER B 28 ? 0.82209468 0.76701170 1.21024585 0.02993724 0.03728397 0.10260890 28 SER BBB CA +3039 C C . SER B 28 ? 0.80391729 0.76266599 1.17832136 0.02508105 0.01125844 0.10234915 28 SER BBB C +3040 O O . SER B 28 ? 0.77010942 0.72491539 1.10768342 0.02311705 0.00677622 0.09115277 28 SER BBB O +3041 C CB . SER B 28 ? 0.86585665 0.79933429 1.25941181 0.03192513 0.05493073 0.10001782 28 SER BBB CB +3042 O OG . SER B 28 ? 0.92884314 0.84164548 1.30831063 0.03468543 0.07961051 0.09301460 28 SER BBB OG +3043 N N . PRO B 29 ? 0.80297464 0.77676511 1.20579457 0.02245199 -0.00654852 0.11490417 29 PRO BBB N +3044 C CA . PRO B 29 ? 0.82002819 0.80342829 1.20548916 0.01667908 -0.03091664 0.11441295 29 PRO BBB CA +3045 C C . PRO B 29 ? 0.88603950 0.87114066 1.27026820 0.01437922 -0.03587248 0.11271651 29 PRO BBB C +3046 O O . PRO B 29 ? 0.92787647 0.92230815 1.31866288 0.00926610 -0.05530840 0.11886568 29 PRO BBB O +3047 C CB . PRO B 29 ? 0.79310137 0.78872800 1.21132183 0.01400874 -0.04672863 0.12996492 29 PRO BBB CB +3048 C CG . PRO B 29 ? 0.79488182 0.79105520 1.26163840 0.01849930 -0.03137074 0.14120051 29 PRO BBB CG +3049 C CD . PRO B 29 ? 0.79615891 0.77694064 1.24826324 0.02424110 -0.00449544 0.13065913 29 PRO BBB CD +3050 N N . VAL B 30 ? 0.95874500 0.93319184 1.33147645 0.01751440 -0.01862729 0.10405420 30 VAL BBB N +3051 C CA . VAL B 30 ? 1.04160094 1.01606631 1.40847063 0.01572661 -0.02160667 0.10073674 30 VAL BBB CA +3052 C C . VAL B 30 ? 1.01760519 0.99612188 1.34960473 0.01064413 -0.04096440 0.09395035 30 VAL BBB C +3053 O O . VAL B 30 ? 0.97226942 0.94328260 1.26772833 0.01101495 -0.03740081 0.08176476 30 VAL BBB O +3054 C CB . VAL B 30 ? 1.11530173 1.07467186 1.46753931 0.01960357 0.00046069 0.09123553 30 VAL BBB CB +3055 C CG1 . VAL B 30 ? 1.13346446 1.09268463 1.47948790 0.01792322 -0.00239743 0.08791784 30 VAL BBB CG1 +3056 C CG2 . VAL B 30 ? 1.13215601 1.08350682 1.51587296 0.02439293 0.02273889 0.09724823 30 VAL BBB CG2 +3057 N N . GLY B 31 ? 1.03881419 1.02798247 1.38297343 0.00545389 -0.06130620 0.10260223 31 GLY BBB N +3058 C CA . GLY B 31 ? 1.12776613 1.11867619 1.43990755 -0.00015444 -0.07928818 0.09753516 31 GLY BBB CA +3059 C C . GLY B 31 ? 1.22223115 1.21739757 1.53901362 -0.00551195 -0.09278091 0.10072726 31 GLY BBB C +3060 O O . GLY B 31 ? 1.18632424 1.18879151 1.53689611 -0.00823111 -0.10140629 0.11313732 31 GLY BBB O +3061 N N . SER B 32 ? 1.35968983 1.34992516 1.64356017 -0.00716064 -0.09442802 0.08986117 32 SER BBB N +3062 C CA . SER B 32 ? 1.38526523 1.37740576 1.66567588 -0.01296204 -0.10744830 0.09083673 32 SER BBB CA +3063 C C . SER B 32 ? 1.42637515 1.41479683 1.66908908 -0.01855343 -0.12086151 0.08442520 32 SER BBB C +3064 O O . SER B 32 ? 1.46195531 1.44461608 1.67599654 -0.01814144 -0.11703952 0.07365134 32 SER BBB O +3065 C CB . SER B 32 ? 1.34019351 1.32850373 1.61931741 -0.00991965 -0.09545712 0.08465987 32 SER BBB CB +3066 O OG . SER B 32 ? 1.29789007 1.27817261 1.54267621 -0.00669037 -0.08549897 0.07156558 32 SER BBB OG +3067 N N . GLY B 33 ? 1.43932247 1.42990971 1.68272662 -0.02386326 -0.13587657 0.09161955 33 GLY BBB N +3068 C CA . GLY B 33 ? 1.44276500 1.42719829 1.65083480 -0.03017236 -0.14827460 0.08679892 33 GLY BBB CA +3069 C C . GLY B 33 ? 1.43555558 1.41993630 1.64076734 -0.03274928 -0.15701640 0.09251331 33 GLY BBB C +3070 O O . GLY B 33 ? 1.38650608 1.37483311 1.60895872 -0.02747468 -0.14898562 0.09592768 33 GLY BBB O +3071 N N . ALA B 34 ? 1.45964587 1.43768930 1.64120245 -0.04131138 -0.17290354 0.09337538 34 ALA BBB N +3072 C CA . ALA B 34 ? 1.44791520 1.42254543 1.61815822 -0.04504555 -0.18211041 0.09757689 34 ALA BBB CA +3073 C C . ALA B 34 ? 1.46391046 1.42791748 1.59176838 -0.04534075 -0.17742960 0.08514006 34 ALA BBB C +3074 O O . ALA B 34 ? 1.39257514 1.35422790 1.50611126 -0.04128244 -0.16593707 0.07432298 34 ALA BBB O +3075 C CB . ALA B 34 ? 1.45479679 1.42763233 1.63044572 -0.05568586 -0.20413731 0.10948883 34 ALA BBB CB +3076 N N . TYR B 35 ? 1.55388916 1.51098168 1.66298652 -0.05025716 -0.18616748 0.08735401 35 TYR BBB N +3077 C CA . TYR B 35 ? 1.57266068 1.51986659 1.64646900 -0.04964916 -0.17964542 0.07682690 35 TYR BBB CA +3078 C C . TYR B 35 ? 1.44451725 1.39759779 1.52447677 -0.03913345 -0.16115032 0.06910105 35 TYR BBB C +3079 O O . TYR B 35 ? 1.42909908 1.37889802 1.49241590 -0.03592819 -0.15113276 0.05853469 35 TYR BBB O +3080 C CB . TYR B 35 ? 1.63788569 1.57297027 1.67977667 -0.05553163 -0.18221785 0.06892080 35 TYR BBB CB +3081 C CG . TYR B 35 ? 1.70156837 1.62099898 1.71175122 -0.06545683 -0.19397895 0.07015309 35 TYR BBB CG +3082 C CD1 . TYR B 35 ? 1.71681952 1.62849915 1.70550358 -0.06459027 -0.18890297 0.06593507 35 TYR BBB CD1 +3083 C CD2 . TYR B 35 ? 1.73545456 1.64593458 1.73554766 -0.07633720 -0.20993011 0.07556288 35 TYR BBB CD2 +3084 C CE1 . TYR B 35 ? 1.72875047 1.62306941 1.68551219 -0.07398361 -0.19799998 0.06679844 35 TYR BBB CE1 +3085 C CE2 . TYR B 35 ? 1.76959562 1.66179776 1.73578310 -0.08660084 -0.22032237 0.07646681 35 TYR BBB CE2 +3086 C CZ . TYR B 35 ? 1.75841916 1.64190960 1.70220423 -0.08530106 -0.21368663 0.07195903 35 TYR BBB CZ +3087 O OH . TYR B 35 ? 1.74815059 1.61071563 1.65577865 -0.09575361 -0.22241110 0.07264518 35 TYR BBB OH +3088 N N . GLY B 36 ? 1.28533828 1.24611855 1.38939214 -0.03445153 -0.15738034 0.07518688 36 GLY BBB N +3089 C CA . GLY B 36 ? 1.13483262 1.10081911 1.25074244 -0.02535823 -0.14061891 0.07016930 36 GLY BBB CA +3090 C C . GLY B 36 ? 1.01413012 0.98896474 1.16764092 -0.02165388 -0.13645610 0.07803766 36 GLY BBB C +3091 O O . GLY B 36 ? 0.99339384 0.97075433 1.15929842 -0.02339966 -0.13973349 0.08083928 36 GLY BBB O +3092 N N . SER B 37 ? 0.89229965 0.87088037 1.06454682 -0.01664927 -0.12834142 0.08178814 37 SER BBB N +3093 C CA . SER B 37 ? 0.81472945 0.79947406 1.02319825 -0.01222552 -0.12011130 0.08872917 37 SER BBB CA +3094 C C . SER B 37 ? 0.70153975 0.68283534 0.90621102 -0.00500488 -0.10027615 0.07951741 37 SER BBB C +3095 O O . SER B 37 ? 0.66874129 0.64583343 0.85431671 -0.00287606 -0.09429747 0.07258328 37 SER BBB O +3096 C CB . SER B 37 ? 0.84145713 0.83128542 1.07666516 -0.01263743 -0.12539275 0.10139619 37 SER BBB CB +3097 O OG . SER B 37 ? 0.89267468 0.88794827 1.16683364 -0.00851894 -0.11664368 0.10928547 37 SER BBB OG +3098 N N . VAL B 38 ? 0.63602906 0.61779195 0.85832065 -0.00184238 -0.09028684 0.07980272 38 VAL BBB N +3099 C CA . VAL B 38 ? 0.60600406 0.58103073 0.81960952 0.00351757 -0.07226329 0.07079136 38 VAL BBB CA +3100 C C . VAL B 38 ? 0.57799113 0.55257672 0.82422233 0.00787705 -0.05833882 0.07732290 38 VAL BBB C +3101 O O . VAL B 38 ? 0.59675759 0.57737678 0.87415218 0.00710719 -0.06194569 0.08764930 38 VAL BBB O +3102 C CB . VAL B 38 ? 0.61190408 0.58289021 0.80454254 0.00292833 -0.07069877 0.06165468 38 VAL BBB CB +3103 C CG1 . VAL B 38 ? 0.62602103 0.60179281 0.82306892 -0.00195098 -0.08442995 0.06579816 38 VAL BBB CG1 +3104 C CG2 . VAL B 38 ? 0.62051201 0.58475751 0.81767273 0.00736057 -0.05338949 0.05756008 38 VAL BBB CG2 +3105 N N . CYS B 39 ? 0.55923283 0.52552587 0.79806566 0.01200675 -0.04230991 0.07157376 39 CYS BBB N +3106 C CA . CYS B 39 ? 0.55374992 0.51424712 0.81603193 0.01627083 -0.02421125 0.07489699 39 CYS BBB CA +3107 C C . CYS B 39 ? 0.55571318 0.50266087 0.79309702 0.01815382 -0.00930657 0.06344157 39 CYS BBB C +3108 O O . CYS B 39 ? 0.55412972 0.49725795 0.75875562 0.01678118 -0.01281120 0.05388684 39 CYS BBB O +3109 C CB . CYS B 39 ? 0.57054019 0.52957290 0.84590894 0.01869232 -0.01698198 0.07934403 39 CYS BBB CB +3110 S SG . CYS B 39 ? 0.59827173 0.57150346 0.90753067 0.01667858 -0.03294694 0.09519660 39 CYS BBB SG +3111 N N . ALA B 40 ? 0.54881614 0.48757958 0.80259132 0.02094347 0.00730874 0.06516182 40 ALA BBB N +3112 C CA . ALA B 40 ? 0.55469495 0.47634766 0.78491408 0.02224232 0.02387408 0.05552178 40 ALA BBB CA +3113 C C . ALA B 40 ? 0.56696844 0.47742280 0.79909813 0.02444303 0.03952420 0.05525248 40 ALA BBB C +3114 O O . ALA B 40 ? 0.58519244 0.50098383 0.84805441 0.02633162 0.04227120 0.06455798 40 ALA BBB O +3115 C CB . ALA B 40 ? 0.55473650 0.47075173 0.79769218 0.02338578 0.03409589 0.05696164 40 ALA BBB CB +3116 N N . ALA B 41 ? 0.57001114 0.46440551 0.76948583 0.02370397 0.04910220 0.04509109 41 ALA BBB N +3117 C CA . ALA B 41 ? 0.57491863 0.45552823 0.77111983 0.02481863 0.06458151 0.04358055 41 ALA BBB CA +3118 C C . ALA B 41 ? 0.60909653 0.46639869 0.77102208 0.02297817 0.07852196 0.03328472 41 ALA BBB C +3119 O O . ALA B 41 ? 0.59450638 0.44856209 0.73421347 0.02090115 0.07357622 0.02740093 41 ALA BBB O +3120 C CB . ALA B 41 ? 0.56480742 0.45368516 0.75348163 0.02394239 0.05347171 0.04305916 41 ALA BBB CB +3121 N N . PHE B 42 ? 0.63178670 0.47163889 0.78927845 0.02328317 0.09593099 0.03163088 42 PHE BBB N +3122 C CA . PHE B 42 ? 0.66906857 0.48306486 0.78986621 0.02005182 0.10881485 0.02202953 42 PHE BBB CA +3123 C C . PHE B 42 ? 0.67645979 0.48744878 0.77046740 0.01700305 0.10168848 0.01583502 42 PHE BBB C +3124 O O . PHE B 42 ? 0.67945170 0.49113533 0.78451580 0.01819925 0.10600787 0.01851352 42 PHE BBB O +3125 C CB . PHE B 42 ? 0.71411788 0.50578165 0.84511191 0.02148571 0.13557670 0.02388232 42 PHE BBB CB +3126 C CG . PHE B 42 ? 0.78531170 0.54550159 0.87448466 0.01687288 0.14996767 0.01408359 42 PHE BBB CG +3127 C CD1 . PHE B 42 ? 0.82193387 0.57317483 0.88316870 0.01364959 0.14625809 0.00814867 42 PHE BBB CD1 +3128 C CD2 . PHE B 42 ? 0.81923270 0.55736786 0.89503980 0.01503537 0.16650501 0.01095120 42 PHE BBB CD2 +3129 C CE1 . PHE B 42 ? 0.85940897 0.57985586 0.87930959 0.00821596 0.15762907 -0.00021299 42 PHE BBB CE1 +3130 C CE2 . PHE B 42 ? 0.86644590 0.57269663 0.89965367 0.00928604 0.17858216 0.00197835 42 PHE BBB CE2 +3131 C CZ . PHE B 42 ? 0.88134372 0.57858139 0.88611317 0.00563641 0.17349635 -0.00335886 42 PHE BBB CZ +3132 N N . ASP B 43 ? 0.67444521 0.48249653 0.73525333 0.01305908 0.09053637 0.00817017 43 ASP BBB N +3133 C CA . ASP B 43 ? 0.67925769 0.48399311 0.71424651 0.00951220 0.08271748 0.00226212 43 ASP BBB CA +3134 C C . ASP B 43 ? 0.71989381 0.49408838 0.72540122 0.00511264 0.09877326 -0.00415753 43 ASP BBB C +3135 O O . ASP B 43 ? 0.73592603 0.49356240 0.71523708 0.00135535 0.10155971 -0.00918571 43 ASP BBB O +3136 C CB . ASP B 43 ? 0.66691697 0.48323202 0.68451655 0.00727349 0.06309255 -0.00155030 43 ASP BBB CB +3137 C CG . ASP B 43 ? 0.69344777 0.50452125 0.68410867 0.00299289 0.05518818 -0.00757132 43 ASP BBB CG +3138 O OD1 . ASP B 43 ? 0.70937884 0.51853108 0.70264107 0.00292552 0.05870880 -0.00730476 43 ASP BBB OD1 +3139 O OD2 . ASP B 43 ? 0.69722867 0.50736195 0.66701138 -0.00017506 0.04485891 -0.01178391 43 ASP BBB OD2 +3140 N N . THR B 44 ? 0.74333280 0.50875980 0.75109494 0.00495750 0.10881513 -0.00396029 44 THR BBB N +3141 C CA . THR B 44 ? 0.79908466 0.53218383 0.78033406 0.00043748 0.12720430 -0.00946187 44 THR BBB CA +3142 C C . THR B 44 ? 0.85903132 0.57897186 0.79778099 -0.00705773 0.11705048 -0.01778390 44 THR BBB C +3143 O O . THR B 44 ? 0.90633082 0.59613615 0.81360972 -0.01293190 0.12878531 -0.02329309 44 THR BBB O +3144 C CB . THR B 44 ? 0.77837765 0.50497162 0.77579927 0.00242124 0.14216167 -0.00656296 44 THR BBB CB +3145 O OG1 . THR B 44 ? 0.75503099 0.49359611 0.74859750 0.00134963 0.12865087 -0.00778481 44 THR BBB OG1 +3146 C CG2 . THR B 44 ? 0.75974619 0.50092560 0.80379021 0.00964822 0.15045942 0.00346712 44 THR BBB CG2 +3147 N N . LYS B 45 ? 0.88167769 0.62244791 0.81924695 -0.00742227 0.09557368 -0.01829336 45 LYS BBB N +3148 C CA . LYS B 45 ? 0.95883822 0.68968695 0.86181158 -0.01444450 0.08425994 -0.02461064 45 LYS BBB CA +3149 C C . LYS B 45 ? 0.96946716 0.68968827 0.84989047 -0.01809309 0.08050094 -0.02748535 45 LYS BBB C +3150 O O . LYS B 45 ? 0.98269749 0.67533541 0.82909113 -0.02519092 0.08581882 -0.03243296 45 LYS BBB O +3151 C CB . LYS B 45 ? 0.97369009 0.72955489 0.88566601 -0.01331124 0.06429047 -0.02361438 45 LYS BBB CB +3152 C CG . LYS B 45 ? 1.01217341 0.77337301 0.93662608 -0.01178306 0.06675482 -0.02217488 45 LYS BBB CG +3153 C CD . LYS B 45 ? 1.05417418 0.82386899 0.96855652 -0.01490135 0.05098185 -0.02463565 45 LYS BBB CD +3154 C CE . LYS B 45 ? 1.10438633 0.85138762 0.98259127 -0.02366947 0.04834598 -0.03076780 45 LYS BBB CE +3155 N NZ . LYS B 45 ? 1.13683319 0.85428751 0.99661893 -0.02801353 0.06630022 -0.03398334 45 LYS BBB NZ +3156 N N . THR B 46 ? 0.96429265 0.70506430 0.86240298 -0.01377526 0.07114817 -0.02420047 46 THR BBB N +3157 C CA . THR B 46 ? 1.02117372 0.75494152 0.90118515 -0.01650633 0.06640923 -0.02623110 46 THR BBB CA +3158 C C . THR B 46 ? 1.03536010 0.75057149 0.91485333 -0.01560240 0.08559276 -0.02570212 46 THR BBB C +3159 O O . THR B 46 ? 1.08302784 0.78055143 0.93758726 -0.01978521 0.08739430 -0.02864099 46 THR BBB O +3160 C CB . THR B 46 ? 1.01120770 0.77299792 0.90860558 -0.01272283 0.04900969 -0.02340268 46 THR BBB CB +3161 O OG1 . THR B 46 ? 1.04164886 0.81902778 0.97169900 -0.00613275 0.05412312 -0.01805680 46 THR BBB OG1 +3162 C CG2 . THR B 46 ? 0.99588227 0.77605486 0.89738810 -0.01286247 0.03236048 -0.02338681 46 THR BBB CG2 +3163 N N . GLY B 47 ? 1.03788817 0.75716144 0.94643682 -0.01015194 0.09980924 -0.02127595 47 GLY BBB N +3164 C CA . GLY B 47 ? 1.05101514 0.75398207 0.96601272 -0.00842152 0.12005399 -0.01966807 47 GLY BBB CA +3165 C C . GLY B 47 ? 1.05915344 0.77785361 0.99218071 -0.00452990 0.11448719 -0.01612707 47 GLY BBB C +3166 O O . GLY B 47 ? 1.11618257 0.81795526 1.04310310 -0.00499231 0.12782493 -0.01657743 47 GLY BBB O +3167 N N . HIS B 48 ? 1.04115748 0.79046851 0.99517024 -0.00107596 0.09564334 -0.01275385 48 HIS BBB N +3168 C CA . HIS B 48 ? 1.04478705 0.81093031 1.01850939 0.00247670 0.08920977 -0.00898816 48 HIS BBB CA +3169 C C . HIS B 48 ? 0.94673181 0.73517364 0.96354449 0.00834145 0.08861470 -0.00092064 48 HIS BBB C +3170 O O . HIS B 48 ? 0.93162274 0.72591597 0.96180922 0.00976940 0.08945934 0.00166027 48 HIS BBB O +3171 C CB . HIS B 48 ? 1.10858130 0.89051044 1.07095730 0.00095696 0.06755094 -0.01119174 48 HIS BBB CB +3172 C CG . HIS B 48 ? 1.22948205 0.99284387 1.15422487 -0.00479967 0.06467807 -0.01715482 48 HIS BBB CG +3173 N ND1 . HIS B 48 ? 1.29135633 1.05943871 1.19787920 -0.00832612 0.04862379 -0.02019413 48 HIS BBB ND1 +3174 C CD2 . HIS B 48 ? 1.31987286 1.05964017 1.22253108 -0.00797829 0.07509401 -0.01985905 48 HIS BBB CD2 +3175 C CE1 . HIS B 48 ? 1.35636425 1.10493159 1.23176670 -0.01373879 0.04803359 -0.02396932 48 HIS BBB CE1 +3176 N NE2 . HIS B 48 ? 1.39623940 1.12654889 1.26669753 -0.01381683 0.06398484 -0.02411840 48 HIS BBB NE2 +3177 N N . ARG B 49 ? 0.86431420 0.66463089 0.90234292 0.01119744 0.08622082 0.00344947 49 ARG BBB N +3178 C CA . ARG B 49 ? 0.82892460 0.65295589 0.90587914 0.01532931 0.07924191 0.01176753 49 ARG BBB CA +3179 C C . ARG B 49 ? 0.72761601 0.57305938 0.80143541 0.01457802 0.05637136 0.01118537 49 ARG BBB C +3180 O O . ARG B 49 ? 0.71374720 0.55841136 0.76685619 0.01247288 0.04839072 0.00645511 49 ARG BBB O +3181 C CB . ARG B 49 ? 0.88430148 0.70893323 0.98639190 0.01796101 0.08813208 0.01720462 49 ARG BBB CB +3182 C CG . ARG B 49 ? 0.96315455 0.76405066 1.06887174 0.01885061 0.11366203 0.01780428 49 ARG BBB CG +3183 C CD . ARG B 49 ? 1.04188967 0.84078276 1.16766667 0.02095951 0.12301985 0.02194664 49 ARG BBB CD +3184 N NE . ARG B 49 ? 1.10707796 0.90629715 1.21091032 0.01879684 0.11345329 0.01709997 49 ARG BBB NE +3185 C CZ . ARG B 49 ? 1.15362179 0.93032211 1.23045015 0.01651498 0.12469025 0.01155345 49 ARG BBB CZ +3186 N NH1 . ARG B 49 ? 1.20638478 0.95573759 1.27263057 0.01569701 0.14755808 0.00965739 49 ARG BBB NH1 +3187 N NH2 . ARG B 49 ? 1.14082575 0.92095184 1.20017004 0.01473911 0.11340379 0.00804184 49 ARG BBB NH2 +3188 N N . VAL B 50 ? 0.63711649 0.50010508 0.73120844 0.01610851 0.04668550 0.01630701 50 VAL BBB N +3189 C CA . VAL B 50 ? 0.57418114 0.45387718 0.66242886 0.01492624 0.02723013 0.01537115 50 VAL BBB CA +3190 C C . VAL B 50 ? 0.50905764 0.40747410 0.62764454 0.01643749 0.01750343 0.02386311 50 VAL BBB C +3191 O O . VAL B 50 ? 0.48260444 0.38291711 0.62916809 0.01855373 0.02454017 0.03125212 50 VAL BBB O +3192 C CB . VAL B 50 ? 0.56947869 0.44815508 0.64101321 0.01344733 0.02279540 0.01150244 50 VAL BBB CB +3193 C CG1 . VAL B 50 ? 0.58778524 0.45035410 0.62591332 0.01026466 0.02566179 0.00321023 50 VAL BBB CG1 +3194 C CG2 . VAL B 50 ? 0.57076645 0.44732448 0.65874159 0.01519456 0.03174197 0.01579288 50 VAL BBB CG2 +3195 N N . ALA B 51 ? 0.47551125 0.38628536 0.58750248 0.01478756 0.00121018 0.02298461 51 ALA BBB N +3196 C CA . ALA B 51 ? 0.45362276 0.37997842 0.58581698 0.01434899 -0.01139699 0.03017577 51 ALA BBB CA +3197 C C . ALA B 51 ? 0.43178311 0.36349255 0.55542040 0.01331223 -0.02005587 0.02951021 51 ALA BBB C +3198 O O . ALA B 51 ? 0.42763823 0.35722548 0.52728325 0.01199008 -0.02424634 0.02265751 51 ALA BBB O +3199 C CB . ALA B 51 ? 0.44054794 0.37348214 0.56893861 0.01244746 -0.02197548 0.02945127 51 ALA BBB CB +3200 N N . VAL B 52 ? 0.42647886 0.36509451 0.57156682 0.01384764 -0.02280786 0.03739231 52 VAL BBB N +3201 C CA . VAL B 52 ? 0.41265249 0.35596645 0.55171931 0.01283242 -0.03070899 0.03796079 52 VAL BBB CA +3202 C C . VAL B 52 ? 0.39478815 0.34913298 0.54310024 0.01000839 -0.04656354 0.04453169 52 VAL BBB C +3203 O O . VAL B 52 ? 0.37312353 0.33303249 0.54770410 0.00989275 -0.04921958 0.05392483 52 VAL BBB O +3204 C CB . VAL B 52 ? 0.41514674 0.35500026 0.56866217 0.01521040 -0.02071191 0.04190157 52 VAL BBB CB +3205 C CG1 . VAL B 52 ? 0.42242691 0.36627474 0.56875890 0.01427602 -0.02805672 0.04223866 52 VAL BBB CG1 +3206 C CG2 . VAL B 52 ? 0.41237429 0.33746663 0.55523384 0.01688103 -0.00377284 0.03566949 52 VAL BBB CG2 +3207 N N . LYS B 53 ? 0.41174367 0.36781090 0.53845453 0.00723184 -0.05686729 0.03997205 53 LYS BBB N +3208 C CA . LYS B 53 ? 0.43874350 0.40103635 0.56707150 0.00319711 -0.07168817 0.04513023 53 LYS BBB CA +3209 C C . LYS B 53 ? 0.44215688 0.40536088 0.56392127 0.00174103 -0.07768410 0.04707040 53 LYS BBB C +3210 O O . LYS B 53 ? 0.43987182 0.39940092 0.54097021 0.00195448 -0.07601620 0.04008814 53 LYS BBB O +3211 C CB . LYS B 53 ? 0.46106911 0.42203224 0.56901491 0.00042836 -0.07797657 0.03911091 53 LYS BBB CB +3212 C CG . LYS B 53 ? 0.51088864 0.47372314 0.61183619 -0.00494871 -0.09247108 0.04271853 53 LYS BBB CG +3213 C CD . LYS B 53 ? 0.55576891 0.51775295 0.64874893 -0.00842543 -0.09888776 0.04097429 53 LYS BBB CD +3214 C CE . LYS B 53 ? 0.60750294 0.56393844 0.67245221 -0.01002468 -0.09973768 0.03238243 53 LYS BBB CE +3215 N NZ . LYS B 53 ? 0.63767397 0.59182310 0.69448054 -0.01510591 -0.10834058 0.03265623 53 LYS BBB NZ +3216 N N . LYS B 54 ? 0.44912261 0.41703779 0.58957791 -0.00001455 -0.08516173 0.05725421 54 LYS BBB N +3217 C CA . LYS B 54 ? 0.46707937 0.43500295 0.60013330 -0.00248331 -0.09312382 0.06036836 54 LYS BBB CA +3218 C C . LYS B 54 ? 0.46873540 0.43497938 0.58472258 -0.00878362 -0.10757092 0.06104431 54 LYS BBB C +3219 O O . LYS B 54 ? 0.48652580 0.45554581 0.61439472 -0.01253944 -0.11742160 0.06840530 54 LYS BBB O +3220 C CB . LYS B 54 ? 0.49613753 0.46875924 0.65763533 -0.00171999 -0.09461739 0.07200781 54 LYS BBB CB +3221 C CG . LYS B 54 ? 0.52494466 0.49699277 0.67967314 -0.00466229 -0.10379384 0.07669429 54 LYS BBB CG +3222 C CD . LYS B 54 ? 0.53504592 0.51163679 0.71916485 -0.00299083 -0.10343368 0.08812793 54 LYS BBB CD +3223 C CE . LYS B 54 ? 0.54955894 0.52483749 0.72549784 -0.00699351 -0.11509247 0.09395476 54 LYS BBB CE +3224 N NZ . LYS B 54 ? 0.55055404 0.53016675 0.75541878 -0.00467326 -0.11343060 0.10487556 54 LYS BBB NZ +3225 N N . LEU B 55 ? 0.48937488 0.44978321 0.57767910 -0.01033620 -0.10830667 0.05356780 55 LEU BBB N +3226 C CA . LEU B 55 ? 0.51636869 0.47119313 0.58409673 -0.01677097 -0.11957796 0.05330088 55 LEU BBB CA +3227 C C . LEU B 55 ? 0.52762705 0.48191673 0.60120535 -0.02185710 -0.13225834 0.06400882 55 LEU BBB C +3228 O O . LEU B 55 ? 0.53853273 0.49477082 0.62146437 -0.01990078 -0.13070090 0.06837286 55 LEU BBB O +3229 C CB . LEU B 55 ? 0.53546321 0.48306650 0.57582653 -0.01661126 -0.11473459 0.04384938 55 LEU BBB CB +3230 C CG . LEU B 55 ? 0.54018354 0.48770678 0.57370758 -0.01255425 -0.10446916 0.03413018 55 LEU BBB CG +3231 C CD1 . LEU B 55 ? 0.55842596 0.49880338 0.56823766 -0.01346333 -0.10167057 0.02676656 55 LEU BBB CD1 +3232 C CD2 . LEU B 55 ? 0.55337179 0.50223702 0.59025747 -0.01363055 -0.10639933 0.03340088 55 LEU BBB CD2 +3233 N N . SER B 56 ? 0.55208182 0.50286019 0.61965853 -0.02891690 -0.14537738 0.06861736 56 SER BBB N +3234 C CA . SER B 56 ? 0.59223700 0.54052967 0.66235542 -0.03542852 -0.16015619 0.07964736 56 SER BBB CA +3235 C C . SER B 56 ? 0.60714209 0.54114336 0.64057082 -0.04177868 -0.16562837 0.07584066 56 SER BBB C +3236 O O . SER B 56 ? 0.60748017 0.53311276 0.61652982 -0.04408181 -0.16322708 0.06737948 56 SER BBB O +3237 C CB . SER B 56 ? 0.58415604 0.53627872 0.67267609 -0.04048680 -0.17296594 0.08923039 56 SER BBB CB +3238 O OG . SER B 56 ? 0.59560466 0.54320931 0.66880107 -0.04348350 -0.17404811 0.08281751 56 SER BBB OG +3239 N N . ARG B 57 ? 0.64793319 0.57832599 0.67836273 -0.04425891 -0.17145346 0.08224850 57 ARG BBB N +3240 C CA . ARG B 57 ? 0.69673359 0.61128855 0.69247341 -0.05068341 -0.17606670 0.08011413 57 ARG BBB CA +3241 C C . ARG B 57 ? 0.64293337 0.54936510 0.61233425 -0.04878877 -0.16377378 0.06633818 57 ARG BBB C +3242 O O . ARG B 57 ? 0.66801244 0.56091428 0.61040330 -0.05543009 -0.16757661 0.06276644 57 ARG BBB O +3243 C CB . ARG B 57 ? 0.80523574 0.70937735 0.78806126 -0.06224407 -0.19529824 0.08883222 57 ARG BBB CB +3244 C CG . ARG B 57 ? 0.87736666 0.79205352 0.89361984 -0.06427819 -0.20903949 0.10391755 57 ARG BBB CG +3245 C CD . ARG B 57 ? 0.96821475 0.87104988 0.97073913 -0.07648078 -0.23041172 0.11537825 57 ARG BBB CD +3246 N NE . ARG B 57 ? 1.08190799 0.96789974 1.05090523 -0.08705671 -0.24013831 0.11239673 57 ARG BBB NE +3247 C CZ . ARG B 57 ? 1.17243028 1.06068468 1.14637446 -0.08945188 -0.24363326 0.11096407 57 ARG BBB CZ +3248 N NH1 . ARG B 57 ? 1.19149673 1.06233573 1.13497066 -0.10110968 -0.25573254 0.11095422 57 ARG BBB NH1 +3249 N NH2 . ARG B 57 ? 1.15831339 1.06457317 1.16675210 -0.08096516 -0.23536360 0.11006241 57 ARG BBB NH2 +3250 N N . PRO B 58 ? 0.58274204 0.49628007 0.55978489 -0.04007703 -0.14862953 0.05860164 58 PRO BBB N +3251 C CA . PRO B 58 ? 0.56375670 0.47168732 0.52208614 -0.03784880 -0.13747580 0.04689305 58 PRO BBB CA +3252 C C . PRO B 58 ? 0.56865013 0.45941922 0.49437308 -0.04272356 -0.13585272 0.04266283 58 PRO BBB C +3253 O O . PRO B 58 ? 0.56340760 0.44638440 0.47221541 -0.04339171 -0.12935068 0.03481674 58 PRO BBB O +3254 C CB . PRO B 58 ? 0.52921110 0.44787276 0.50460446 -0.02870878 -0.12459030 0.04228390 58 PRO BBB CB +3255 C CG . PRO B 58 ? 0.51626086 0.44122413 0.51041263 -0.02699216 -0.12739202 0.05057385 58 PRO BBB CG +3256 C CD . PRO B 58 ? 0.53967416 0.46588799 0.54405940 -0.03251835 -0.14164655 0.06114594 58 PRO BBB CD +3257 N N . PHE B 59 ? 0.57280499 0.45657188 0.49003094 -0.04621442 -0.14097682 0.04818562 59 PHE BBB N +3258 C CA . PHE B 59 ? 0.61200464 0.47807723 0.49866548 -0.05012707 -0.13666013 0.04406212 59 PHE BBB CA +3259 C C . PHE B 59 ? 0.68808126 0.53794253 0.55242521 -0.06078989 -0.15074351 0.05172614 59 PHE BBB C +3260 O O . PHE B 59 ? 0.69758415 0.53360009 0.54116017 -0.06415306 -0.14951301 0.05223238 59 PHE BBB O +3261 C CB . PHE B 59 ? 0.58321381 0.45347211 0.47681400 -0.04384378 -0.12658077 0.04202945 59 PHE BBB CB +3262 C CG . PHE B 59 ? 0.53257608 0.41849175 0.44922557 -0.03445934 -0.11546611 0.03637555 59 PHE BBB CG +3263 C CD1 . PHE B 59 ? 0.51098120 0.39601317 0.42244160 -0.03161423 -0.10561289 0.02735723 59 PHE BBB CD1 +3264 C CD2 . PHE B 59 ? 0.50934875 0.40931553 0.45225799 -0.02905067 -0.11491477 0.04052475 59 PHE BBB CD2 +3265 C CE1 . PHE B 59 ? 0.48591691 0.38362312 0.41635466 -0.02426207 -0.09740958 0.02297483 59 PHE BBB CE1 +3266 C CE2 . PHE B 59 ? 0.48407203 0.39490137 0.44358936 -0.02181236 -0.10504586 0.03517960 59 PHE BBB CE2 +3267 C CZ . PHE B 59 ? 0.47460878 0.38419473 0.42703754 -0.01979594 -0.09730903 0.02659348 59 PHE BBB CZ +3268 N N . GLN B 60 ? 0.76474839 0.61479002 0.63192844 -0.06682654 -0.16449431 0.05786198 60 GLN BBB N +3269 C CA . GLN B 60 ? 0.85015798 0.68461156 0.69694245 -0.07830623 -0.18097876 0.06659510 60 GLN BBB CA +3270 C C . GLN B 60 ? 0.85872662 0.66603678 0.66053057 -0.08671087 -0.17780879 0.05997024 60 GLN BBB C +3271 O O . GLN B 60 ? 0.90793753 0.69577640 0.68239969 -0.09683016 -0.18810380 0.06526829 60 GLN BBB O +3272 C CB . GLN B 60 ? 0.91386229 0.75628746 0.77856469 -0.08289481 -0.19712445 0.07538638 60 GLN BBB CB +3273 C CG . GLN B 60 ? 0.99162173 0.83291960 0.85134757 -0.08400043 -0.19457826 0.06859738 60 GLN BBB CG +3274 C CD . GLN B 60 ? 1.05894637 0.90758830 0.93734300 -0.08905172 -0.21091220 0.07789398 60 GLN BBB CD +3275 O OE1 . GLN B 60 ? 1.07657838 0.94299150 0.98550528 -0.08250208 -0.20766316 0.07779771 60 GLN BBB OE1 +3276 N NE2 . GLN B 60 ? 1.09014249 0.92384946 0.94973671 -0.10133518 -0.22883126 0.08636881 60 GLN BBB NE2 +3277 N N . SER B 61 ? 0.84340441 0.64805782 0.63734818 -0.08283450 -0.16316320 0.04876340 61 SER BBB N +3278 C CA . SER B 61 ? 0.86452603 0.64292395 0.61863995 -0.09023505 -0.15730251 0.04191065 61 SER BBB CA +3279 C C . SER B 61 ? 0.82302439 0.60344666 0.57916534 -0.08174910 -0.13629654 0.03046608 61 SER BBB C +3280 O O . SER B 61 ? 0.78425956 0.58672059 0.57147813 -0.07148118 -0.12962437 0.02821207 61 SER BBB O +3281 C CB . SER B 61 ? 0.88676322 0.65672755 0.62883687 -0.09898680 -0.16854680 0.04343986 61 SER BBB CB +3282 O OG . SER B 61 ? 0.95786774 0.70105088 0.66119766 -0.10585511 -0.16029510 0.03574953 61 SER BBB OG +3283 N N . ILE B 62 ? 0.81842971 0.57441819 0.54135054 -0.08659917 -0.12591553 0.02380400 62 ILE BBB N +3284 C CA . ILE B 62 ? 0.79746652 0.55373865 0.52356118 -0.07959550 -0.10651293 0.01397034 62 ILE BBB CA +3285 C C . ILE B 62 ? 0.79821062 0.56829238 0.54246575 -0.07594710 -0.10638118 0.01080971 62 ILE BBB C +3286 O O . ILE B 62 ? 0.76814795 0.55540621 0.53731388 -0.06635017 -0.09689240 0.00669200 62 ILE BBB O +3287 C CB . ILE B 62 ? 0.81523830 0.53975952 0.50236738 -0.08619618 -0.09417379 0.00828092 62 ILE BBB CB +3288 C CG1 . ILE B 62 ? 0.83479989 0.55154437 0.51460546 -0.08452246 -0.08604079 0.00865073 62 ILE BBB CG1 +3289 C CG2 . ILE B 62 ? 0.80672050 0.52825439 0.49543646 -0.08214056 -0.07769819 -0.00059412 62 ILE BBB CG2 +3290 C CD1 . ILE B 62 ? 0.88917565 0.57695866 0.53797072 -0.08807446 -0.06805253 0.00191074 62 ILE BBB CD1 +3291 N N . ILE B 63 ? 0.83911407 0.60060453 0.56991261 -0.08422032 -0.11753368 0.01309381 63 ILE BBB N +3292 C CA . ILE B 63 ? 0.84209371 0.61554587 0.58896369 -0.08167278 -0.11867468 0.01084276 63 ILE BBB CA +3293 C C . ILE B 63 ? 0.80061907 0.60449100 0.58857077 -0.07213233 -0.12267425 0.01439182 63 ILE BBB C +3294 O O . ILE B 63 ? 0.75875133 0.57592541 0.56555527 -0.06497122 -0.11525673 0.00996143 63 ILE BBB O +3295 C CB . ILE B 63 ? 0.89388394 0.65272969 0.61986524 -0.09335057 -0.13247696 0.01413840 63 ILE BBB CB +3296 C CG1 . ILE B 63 ? 0.88120949 0.65270036 0.62495708 -0.09077496 -0.13385202 0.01216365 63 ILE BBB CG1 +3297 C CG2 . ILE B 63 ? 0.92743504 0.68666106 0.65301740 -0.10038210 -0.15232536 0.02501140 63 ILE BBB CG2 +3298 C CD1 . ILE B 63 ? 0.90196228 0.66593128 0.63793397 -0.08756714 -0.11686618 0.00247719 63 ILE BBB CD1 +3299 N N . HIS B 64 ? 0.81421590 0.62737590 0.61517113 -0.07237137 -0.13381508 0.02263933 64 HIS BBB N +3300 C CA . HIS B 64 ? 0.79113579 0.62977850 0.62941450 -0.06429246 -0.13675474 0.02662886 64 HIS BBB CA +3301 C C . HIS B 64 ? 0.70495450 0.55464840 0.55849731 -0.05427539 -0.12316735 0.02197088 64 HIS BBB C +3302 O O . HIS B 64 ? 0.65849972 0.52493596 0.53637022 -0.04672659 -0.11863277 0.02012017 64 HIS BBB O +3303 C CB . HIS B 64 ? 0.84741473 0.69067013 0.69594860 -0.06867063 -0.15310277 0.03798638 64 HIS BBB CB +3304 C CG . HIS B 64 ? 0.94604665 0.78759789 0.79499280 -0.07603388 -0.16725850 0.04335583 64 HIS BBB CG +3305 N ND1 . HIS B 64 ? 1.00211573 0.85695517 0.87742084 -0.07679930 -0.18053481 0.05373083 64 HIS BBB ND1 +3306 C CD2 . HIS B 64 ? 1.01246047 0.83983886 0.83952641 -0.08329897 -0.16993605 0.04007045 64 HIS BBB CD2 +3307 C CE1 . HIS B 64 ? 1.03674412 0.88644803 0.90716493 -0.08437900 -0.19170952 0.05678027 64 HIS BBB CE1 +3308 N NE2 . HIS B 64 ? 1.03506660 0.86775386 0.87493551 -0.08859260 -0.18560575 0.04824411 64 HIS BBB NE2 +3309 N N . ALA B 65 ? 0.66528523 0.50391024 0.50301909 -0.05487649 -0.11667918 0.02010141 65 ALA BBB N +3310 C CA . ALA B 65 ? 0.62226462 0.46932468 0.47278786 -0.04653742 -0.10427645 0.01579182 65 ALA BBB CA +3311 C C . ALA B 65 ? 0.59357905 0.44226807 0.44700748 -0.04200957 -0.09230889 0.00764706 65 ALA BBB C +3312 O O . ALA B 65 ? 0.54713881 0.40981936 0.42105836 -0.03448354 -0.08596958 0.00509765 65 ALA BBB O +3313 C CB . ALA B 65 ? 0.64241356 0.47522718 0.47427806 -0.04909828 -0.10000850 0.01595972 65 ALA BBB CB +3314 N N . LYS B 66 ? 0.62420464 0.45728314 0.45649430 -0.04719469 -0.08954340 0.00399386 66 LYS BBB N +3315 C CA . LYS B 66 ? 0.62911689 0.46191537 0.46419162 -0.04338770 -0.07783253 -0.00287807 66 LYS BBB CA +3316 C C . LYS B 66 ? 0.61458790 0.46377954 0.47027713 -0.03956743 -0.08194404 -0.00290649 66 LYS BBB C +3317 O O . LYS B 66 ? 0.58139771 0.43948990 0.45155939 -0.03344949 -0.07425585 -0.00673863 66 LYS BBB O +3318 C CB . LYS B 66 ? 0.68862855 0.49696052 0.49361894 -0.05044009 -0.07181922 -0.00662879 66 LYS BBB CB +3319 C CG . LYS B 66 ? 0.72603619 0.52985764 0.53314197 -0.04629819 -0.05564220 -0.01319583 66 LYS BBB CG +3320 C CD . LYS B 66 ? 0.78316510 0.55892628 0.55923933 -0.05308691 -0.04575498 -0.01691873 66 LYS BBB CD +3321 C CE . LYS B 66 ? 0.79311228 0.56554067 0.57660520 -0.04861746 -0.02929167 -0.02243601 66 LYS BBB CE +3322 N NZ . LYS B 66 ? 0.84302139 0.58700907 0.59602714 -0.05602639 -0.01986137 -0.02623645 66 LYS BBB NZ +3323 N N . ARG B 67 ? 0.63820815 0.49113506 0.49630308 -0.04335094 -0.09435143 0.00202731 67 ARG BBB N +3324 C CA . ARG B 67 ? 0.69110399 0.55729997 0.56729174 -0.04031186 -0.09744734 0.00216106 67 ARG BBB CA +3325 C C . ARG B 67 ? 0.63305521 0.51799059 0.53594613 -0.03239736 -0.09605359 0.00360959 67 ARG BBB C +3326 O O . ARG B 67 ? 0.62179244 0.51605684 0.53825331 -0.02748403 -0.09194963 0.00086568 67 ARG BBB O +3327 C CB . ARG B 67 ? 0.81957281 0.68299007 0.69169915 -0.04723636 -0.11058441 0.00738830 67 ARG BBB CB +3328 C CG . ARG B 67 ? 0.93438888 0.80637008 0.82029355 -0.04835210 -0.12211463 0.01604192 67 ARG BBB CG +3329 C CD . ARG B 67 ? 1.02577353 0.91706294 0.94262052 -0.04206942 -0.12344758 0.01895804 67 ARG BBB CD +3330 N NE . ARG B 67 ? 1.12117791 1.02173245 1.05520010 -0.03925921 -0.12652184 0.02511754 67 ARG BBB NE +3331 C CZ . ARG B 67 ? 1.21953249 1.12619400 1.16938198 -0.04150076 -0.13702431 0.03403594 67 ARG BBB CZ +3332 N NH1 . ARG B 67 ? 1.22446358 1.13921154 1.19137740 -0.03796984 -0.13711405 0.03913060 67 ARG BBB NH1 +3333 N NH2 . ARG B 67 ? 1.26563954 1.17031443 1.21618092 -0.04734167 -0.14730541 0.03838707 67 ARG BBB NH2 +3334 N N . THR B 68 ? 0.59117001 0.47977757 0.49984273 -0.03161796 -0.09906200 0.00791172 68 THR BBB N +3335 C CA . THR B 68 ? 0.54622954 0.44955960 0.47760481 -0.02497077 -0.09680672 0.00918875 68 THR BBB CA +3336 C C . THR B 68 ? 0.51945806 0.42532772 0.45402133 -0.01952856 -0.08599399 0.00303748 68 THR BBB C +3337 O O . THR B 68 ? 0.48257500 0.39826164 0.43206769 -0.01471999 -0.08311468 0.00166654 68 THR BBB O +3338 C CB . THR B 68 ? 0.56048244 0.46561354 0.49677667 -0.02554075 -0.10135539 0.01519198 68 THR BBB CB +3339 O OG1 . THR B 68 ? 0.57104915 0.47317144 0.50516284 -0.03151774 -0.11313793 0.02217207 68 THR BBB OG1 +3340 C CG2 . THR B 68 ? 0.55286407 0.47111440 0.51191247 -0.01923584 -0.09803203 0.01653961 68 THR BBB CG2 +3341 N N . TYR B 69 ? 0.50253916 0.39811900 0.42276350 -0.02086486 -0.08005725 -0.00019176 69 TYR BBB N +3342 C CA . TYR B 69 ? 0.48320332 0.38085574 0.40892413 -0.01633681 -0.07057220 -0.00479736 69 TYR BBB CA +3343 C C . TYR B 69 ? 0.48020950 0.37984997 0.40978575 -0.01460302 -0.06716338 -0.00850242 69 TYR BBB C +3344 O O . TYR B 69 ? 0.43717498 0.34497762 0.37988204 -0.01019562 -0.06398188 -0.01024510 69 TYR BBB O +3345 C CB . TYR B 69 ? 0.49012160 0.37506193 0.40144742 -0.01839103 -0.06400471 -0.00647600 69 TYR BBB CB +3346 C CG . TYR B 69 ? 0.46911246 0.35584784 0.38915038 -0.01413258 -0.05422701 -0.01022128 69 TYR BBB CG +3347 C CD1 . TYR B 69 ? 0.44689757 0.34441060 0.38317332 -0.00970500 -0.05333306 -0.00989216 69 TYR BBB CD1 +3348 C CD2 . TYR B 69 ? 0.47273749 0.34996670 0.38621044 -0.01486912 -0.04597996 -0.01362113 69 TYR BBB CD2 +3349 C CE1 . TYR B 69 ? 0.44306606 0.34248400 0.38924402 -0.00660605 -0.04624150 -0.01227626 69 TYR BBB CE1 +3350 C CE2 . TYR B 69 ? 0.46577564 0.34546030 0.39170942 -0.01102479 -0.03755868 -0.01566835 69 TYR BBB CE2 +3351 C CZ . TYR B 69 ? 0.45521927 0.34659702 0.39802644 -0.00708215 -0.03869338 -0.01470598 69 TYR BBB CZ +3352 O OH . TYR B 69 ? 0.48634481 0.38024992 0.44313428 -0.00408509 -0.03210428 -0.01574764 69 TYR BBB OH +3353 N N . ARG B 70 ? 0.50979364 0.40067929 0.42674911 -0.01868796 -0.06825905 -0.00941997 70 ARG BBB N +3354 C CA . ARG B 70 ? 0.51452005 0.40675420 0.43498260 -0.01735719 -0.06538568 -0.01237745 70 ARG BBB CA +3355 C C . ARG B 70 ? 0.48924410 0.39486492 0.42579103 -0.01407713 -0.07025155 -0.01088936 70 ARG BBB C +3356 O O . ARG B 70 ? 0.45314074 0.36475849 0.39981994 -0.01020949 -0.06689136 -0.01282190 70 ARG BBB O +3357 C CB . ARG B 70 ? 0.55148792 0.43037733 0.45371956 -0.02325414 -0.06619471 -0.01338714 70 ARG BBB CB +3358 C CG . ARG B 70 ? 0.57737601 0.45808107 0.48366180 -0.02231599 -0.06458675 -0.01572480 70 ARG BBB CG +3359 C CD . ARG B 70 ? 0.62870014 0.49283183 0.51468098 -0.02835589 -0.06230037 -0.01788231 70 ARG BBB CD +3360 N NE . ARG B 70 ? 0.66714776 0.52130985 0.53548557 -0.03563271 -0.07056083 -0.01501255 70 ARG BBB NE +3361 C CZ . ARG B 70 ? 0.69890940 0.53486556 0.54419726 -0.04135784 -0.06774467 -0.01578200 70 ARG BBB CZ +3362 N NH1 . ARG B 70 ? 0.72198802 0.54711890 0.56001103 -0.04022156 -0.05471469 -0.01978691 70 ARG BBB NH1 +3363 N NH2 . ARG B 70 ? 0.71988159 0.54743075 0.54966158 -0.04859533 -0.07798831 -0.01195800 70 ARG BBB NH2 +3364 N N . GLU B 71 ? 0.50773889 0.41694996 0.44697419 -0.01592434 -0.07797443 -0.00691131 71 GLU BBB N +3365 C CA . GLU B 71 ? 0.53981042 0.45917237 0.49383438 -0.01308991 -0.08059101 -0.00539470 71 GLU BBB CA +3366 C C . GLU B 71 ? 0.51294816 0.43946260 0.47825283 -0.00806936 -0.07636476 -0.00643426 71 GLU BBB C +3367 O O . GLU B 71 ? 0.50562167 0.43605515 0.47736850 -0.00534242 -0.07415524 -0.00821895 71 GLU BBB O +3368 C CB . GLU B 71 ? 0.59777665 0.51997906 0.55735075 -0.01558990 -0.08852068 0.00031523 71 GLU BBB CB +3369 C CG . GLU B 71 ? 0.65241152 0.58220661 0.62649488 -0.01345641 -0.08972917 0.00191954 71 GLU BBB CG +3370 C CD . GLU B 71 ? 0.74408168 0.68007165 0.73367977 -0.01296832 -0.09364389 0.00812174 71 GLU BBB CD +3371 O OE1 . GLU B 71 ? 0.82270658 0.75812960 0.81257379 -0.01434155 -0.09677815 0.01184205 71 GLU BBB OE1 +3372 O OE2 . GLU B 71 ? 0.81056023 0.75138515 0.81304818 -0.01107981 -0.09273984 0.00958864 71 GLU BBB OE2 +3373 N N . LEU B 72 ? 0.48646760 0.41317573 0.45241654 -0.00748750 -0.07553172 -0.00522932 72 LEU BBB N +3374 C CA . LEU B 72 ? 0.47273669 0.40486065 0.44822586 -0.00384093 -0.07252262 -0.00571702 72 LEU BBB CA +3375 C C . LEU B 72 ? 0.45488134 0.38671929 0.43063891 -0.00189313 -0.06804609 -0.00959882 72 LEU BBB C +3376 O O . LEU B 72 ? 0.45558488 0.39070308 0.43732709 0.00012737 -0.06718041 -0.01052621 72 LEU BBB O +3377 C CB . LEU B 72 ? 0.46861497 0.40028653 0.44445068 -0.00411471 -0.07277203 -0.00325430 72 LEU BBB CB +3378 C CG . LEU B 72 ? 0.47558832 0.41104403 0.45965621 -0.00112707 -0.06939032 -0.00377623 72 LEU BBB CG +3379 C CD1 . LEU B 72 ? 0.48755622 0.42665103 0.48059499 0.00048771 -0.06912107 -0.00261122 72 LEU BBB CD1 +3380 C CD2 . LEU B 72 ? 0.48892802 0.42345291 0.47317240 -0.00150676 -0.06936627 -0.00116003 72 LEU BBB CD2 +3381 N N . ARG B 73 ? 0.45200354 0.37855297 0.42125773 -0.00297660 -0.06511139 -0.01136995 73 ARG BBB N +3382 C CA . ARG B 73 ? 0.45879602 0.38545117 0.43248618 -0.00120690 -0.06097019 -0.01366652 73 ARG BBB CA +3383 C C . ARG B 73 ? 0.44759762 0.37697932 0.42520928 -0.00021512 -0.06222495 -0.01449688 73 ARG BBB C +3384 O O . ARG B 73 ? 0.44327930 0.37589386 0.42792130 0.00141761 -0.06246958 -0.01475215 73 ARG BBB O +3385 C CB . ARG B 73 ? 0.47559118 0.39414746 0.44265008 -0.00260381 -0.05548954 -0.01494920 73 ARG BBB CB +3386 C CG . ARG B 73 ? 0.49333546 0.40963075 0.46084988 -0.00232740 -0.05194110 -0.01459396 73 ARG BBB CG +3387 C CD . ARG B 73 ? 0.51031899 0.43049935 0.49122265 0.00024670 -0.04863366 -0.01501939 73 ARG BBB CD +3388 N NE . ARG B 73 ? 0.56029111 0.47331017 0.54192132 0.00015016 -0.04053071 -0.01591369 73 ARG BBB NE +3389 C CZ . ARG B 73 ? 0.60250217 0.51631427 0.59509528 0.00161723 -0.03701068 -0.01592620 73 ARG BBB CZ +3390 N NH1 . ARG B 73 ? 0.61683536 0.53805983 0.61845541 0.00287123 -0.04226265 -0.01511691 73 ARG BBB NH1 +3391 N NH2 . ARG B 73 ? 0.65220845 0.55813771 0.64698279 0.00167596 -0.02753708 -0.01631249 73 ARG BBB NH2 +3392 N N . LEU B 74 ? 0.45962042 0.38684320 0.43187863 -0.00178678 -0.06375272 -0.01454474 74 LEU BBB N +3393 C CA . LEU B 74 ? 0.47328308 0.40228853 0.44838062 -0.00097269 -0.06454784 -0.01522927 74 LEU BBB CA +3394 C C . LEU B 74 ? 0.45774901 0.39151970 0.43815342 0.00050150 -0.06718756 -0.01421801 74 LEU BBB C +3395 O O . LEU B 74 ? 0.44906873 0.38386762 0.43262297 0.00172696 -0.06724125 -0.01474072 74 LEU BBB O +3396 C CB . LEU B 74 ? 0.50669384 0.43155339 0.47434109 -0.00362360 -0.06577227 -0.01537267 74 LEU BBB CB +3397 C CG . LEU B 74 ? 0.54379010 0.46936795 0.51360822 -0.00297078 -0.06567520 -0.01627799 74 LEU BBB CG +3398 C CD1 . LEU B 74 ? 0.57010376 0.49376690 0.54308200 -0.00148071 -0.06098694 -0.01774678 74 LEU BBB CD1 +3399 C CD2 . LEU B 74 ? 0.56002104 0.48134348 0.52254254 -0.00630425 -0.06781283 -0.01618253 74 LEU BBB CD2 +3400 N N . LEU B 75 ? 0.43765470 0.37285626 0.41875952 0.00002227 -0.06900989 -0.01233619 75 LEU BBB N +3401 C CA . LEU B 75 ? 0.43160918 0.36863458 0.41726831 0.00123185 -0.06902765 -0.01139778 75 LEU BBB CA +3402 C C . LEU B 75 ? 0.42588484 0.36212736 0.41197020 0.00229268 -0.06755956 -0.01259007 75 LEU BBB C +3403 O O . LEU B 75 ? 0.44336218 0.37745571 0.42851257 0.00259288 -0.06692444 -0.01304348 75 LEU BBB O +3404 C CB . LEU B 75 ? 0.44601360 0.38460624 0.43605947 0.00074557 -0.07010353 -0.00819349 75 LEU BBB CB +3405 C CG . LEU B 75 ? 0.45715174 0.39648083 0.44922614 -0.00109368 -0.07348797 -0.00566894 75 LEU BBB CG +3406 C CD1 . LEU B 75 ? 0.46618378 0.40793219 0.46708930 -0.00151922 -0.07532712 -0.00091037 75 LEU BBB CD1 +3407 C CD2 . LEU B 75 ? 0.46695730 0.40622926 0.46132147 -0.00041436 -0.07243583 -0.00644598 75 LEU BBB CD2 +3408 N N . LYS B 76 ? 0.40484899 0.34138361 0.39120519 0.00225133 -0.06712629 -0.01294944 76 LYS BBB N +3409 C CA . LYS B 76 ? 0.39987361 0.33539587 0.38713884 0.00233322 -0.06705175 -0.01364314 76 LYS BBB CA +3410 C C . LYS B 76 ? 0.40607667 0.34098542 0.39431900 0.00208545 -0.06892007 -0.01421297 76 LYS BBB C +3411 O O . LYS B 76 ? 0.41143093 0.34381324 0.39828998 0.00106286 -0.07102701 -0.01415811 76 LYS BBB O +3412 C CB . LYS B 76 ? 0.39081165 0.32719585 0.38023603 0.00232580 -0.06595367 -0.01343288 76 LYS BBB CB +3413 C CG . LYS B 76 ? 0.39407220 0.33058220 0.38369313 0.00246330 -0.06465132 -0.01214553 76 LYS BBB CG +3414 C CD . LYS B 76 ? 0.38614163 0.32285395 0.37719488 0.00244531 -0.06326692 -0.01188563 76 LYS BBB CD +3415 C CE . LYS B 76 ? 0.38620728 0.32241565 0.38022131 0.00211346 -0.06340512 -0.01304157 76 LYS BBB CE +3416 N NZ . LYS B 76 ? 0.39156955 0.32775587 0.38813013 0.00216503 -0.06138889 -0.01266887 76 LYS BBB NZ +3417 N N . HIS B 77 ? 0.42300510 0.35897654 0.41323853 0.00251249 -0.06826786 -0.01434794 77 HIS BBB N +3418 C CA . HIS B 77 ? 0.42540962 0.36152166 0.42049593 0.00264545 -0.06951454 -0.01380078 77 HIS BBB CA +3419 C C . HIS B 77 ? 0.43357226 0.36800325 0.42529410 0.00233737 -0.07199261 -0.01358192 77 HIS BBB C +3420 O O . HIS B 77 ? 0.47313428 0.40669146 0.46753231 0.00168619 -0.07528201 -0.01217584 77 HIS BBB O +3421 C CB . HIS B 77 ? 0.43591991 0.37170234 0.43424901 0.00327054 -0.06563134 -0.01409044 77 HIS BBB CB +3422 C CG . HIS B 77 ? 0.46263027 0.39912224 0.47088081 0.00387014 -0.06572874 -0.01246108 77 HIS BBB CG +3423 N ND1 . HIS B 77 ? 0.47790492 0.41615015 0.49650201 0.00385118 -0.06687589 -0.01043287 77 HIS BBB ND1 +3424 C CD2 . HIS B 77 ? 0.46471369 0.40070128 0.47635698 0.00441361 -0.06524677 -0.01175982 77 HIS BBB CD2 +3425 C CE1 . HIS B 77 ? 0.48988003 0.42909983 0.51953608 0.00436872 -0.06749968 -0.00790149 77 HIS BBB CE1 +3426 N NE2 . HIS B 77 ? 0.47410870 0.41182366 0.49929893 0.00487872 -0.06616370 -0.00878409 77 HIS BBB NE2 +3427 N N . MET B 78 ? 0.44091749 0.37443662 0.42747343 0.00251148 -0.07076336 -0.01435820 78 MET BBB N +3428 C CA . MET B 78 ? 0.44581634 0.37706637 0.42927235 0.00245326 -0.07152317 -0.01429981 78 MET BBB CA +3429 C C . MET B 78 ? 0.45544985 0.38127583 0.43234968 0.00122366 -0.07266562 -0.01413903 78 MET BBB C +3430 O O . MET B 78 ? 0.44448262 0.36792481 0.41820630 0.00122025 -0.06978869 -0.01459205 78 MET BBB O +3431 C CB . MET B 78 ? 0.44678420 0.37878233 0.42910340 0.00278376 -0.06944619 -0.01474530 78 MET BBB CB +3432 C CG . MET B 78 ? 0.46096396 0.39436430 0.44459742 0.00258927 -0.06849105 -0.01525588 78 MET BBB CG +3433 S SD . MET B 78 ? 0.48255664 0.41471821 0.46814054 0.00309134 -0.06782093 -0.01550613 78 MET BBB SD +3434 C CE . MET B 78 ? 0.46774575 0.40043622 0.46003482 0.00364198 -0.06621887 -0.01493339 78 MET BBB CE +3435 N N . LYS B 79 ? 0.45685607 0.37928194 0.43151593 -0.00026276 -0.07665260 -0.01304301 79 LYS BBB N +3436 C CA . LYS B 79 ? 0.46970096 0.38291335 0.43305275 -0.00285771 -0.07811759 -0.01300281 79 LYS BBB CA +3437 C C . LYS B 79 ? 0.44457459 0.35264954 0.40232307 -0.00392356 -0.08064840 -0.01184477 79 LYS BBB C +3438 O O . LYS B 79 ? 0.44700414 0.35357666 0.40527141 -0.00584216 -0.08696193 -0.00940939 79 LYS BBB O +3439 C CB . LYS B 79 ? 0.50917274 0.41987556 0.47112536 -0.00552887 -0.08263737 -0.01209986 79 LYS BBB CB +3440 C CG . LYS B 79 ? 0.55830699 0.46767440 0.51803505 -0.00576161 -0.07904054 -0.01369367 79 LYS BBB CG +3441 C CD . LYS B 79 ? 0.57270062 0.49101520 0.54410076 -0.00384603 -0.07839527 -0.01352812 79 LYS BBB CD +3442 C CE . LYS B 79 ? 0.60681343 0.52566814 0.58284307 -0.00596778 -0.08371200 -0.01193151 79 LYS BBB CE +3443 N NZ . LYS B 79 ? 0.62443238 0.55026668 0.61092901 -0.00400315 -0.08117234 -0.01199456 79 LYS BBB NZ +3444 N N . HIS B 80 ? 0.41214079 0.31702289 0.36534038 -0.00293299 -0.07594821 -0.01296386 80 HIS BBB N +3445 C CA . HIS B 80 ? 0.39995712 0.30016679 0.34821051 -0.00341767 -0.07699040 -0.01203855 80 HIS BBB CA +3446 C C . HIS B 80 ? 0.41716862 0.30922368 0.35681921 -0.00339616 -0.07023434 -0.01348374 80 HIS BBB C +3447 O O . HIS B 80 ? 0.41761571 0.31331199 0.36329919 -0.00146951 -0.06478982 -0.01450564 80 HIS BBB O +3448 C CB . HIS B 80 ? 0.38153774 0.29099894 0.34185135 -0.00081543 -0.07736586 -0.01139992 80 HIS BBB CB +3449 C CG . HIS B 80 ? 0.38522106 0.29129875 0.34322846 -0.00108145 -0.07923883 -0.00980129 80 HIS BBB CG +3450 N ND1 . HIS B 80 ? 0.37603593 0.27771878 0.32874835 -0.00052809 -0.07507967 -0.01072131 80 HIS BBB ND1 +3451 C CD2 . HIS B 80 ? 0.38447028 0.29113865 0.34667790 -0.00176108 -0.08476289 -0.00671349 80 HIS BBB CD2 +3452 C CE1 . HIS B 80 ? 0.38943821 0.28871414 0.34119555 -0.00088342 -0.07797318 -0.00868549 80 HIS BBB CE1 +3453 N NE2 . HIS B 80 ? 0.38737434 0.28978956 0.34533608 -0.00163444 -0.08414606 -0.00594099 80 HIS BBB NE2 +3454 N N . GLU B 81 ? 0.44824159 0.32861936 0.37468201 -0.00573462 -0.07053860 -0.01293839 81 GLU BBB N +3455 C CA . GLU B 81 ? 0.47647214 0.34589946 0.39352092 -0.00603558 -0.06239693 -0.01417626 81 GLU BBB CA +3456 C C . GLU B 81 ? 0.45137912 0.32895559 0.38148770 -0.00237359 -0.05709728 -0.01444805 81 GLU BBB C +3457 O O . GLU B 81 ? 0.43738145 0.31010896 0.36802912 -0.00160696 -0.04902717 -0.01499000 81 GLU BBB O +3458 C CB . GLU B 81 ? 0.55065703 0.40540960 0.45007485 -0.00943599 -0.06426910 -0.01320829 81 GLU BBB CB +3459 C CG . GLU B 81 ? 0.63297987 0.47455046 0.51447749 -0.01490706 -0.06982680 -0.01257609 81 GLU BBB CG +3460 C CD . GLU B 81 ? 0.75509524 0.58549160 0.62170899 -0.01913053 -0.07742134 -0.00981905 81 GLU BBB CD +3461 O OE1 . GLU B 81 ? 0.80907571 0.62853891 0.66452825 -0.01967856 -0.07246895 -0.01005445 81 GLU BBB OE1 +3462 O OE2 . GLU B 81 ? 0.85035580 0.68270981 0.71750325 -0.02207869 -0.08859731 -0.00681857 81 GLU BBB OE2 +3463 N N . ASN B 82 ? 0.43327439 0.32182381 0.37412211 -0.00053567 -0.06122378 -0.01374784 82 ASN BBB N +3464 C CA . ASN B 82 ? 0.40820298 0.30259648 0.35895810 0.00168659 -0.05776791 -0.01386953 82 ASN BBB CA +3465 C C . ASN B 82 ? 0.39300299 0.29921162 0.35662949 0.00304064 -0.05911190 -0.01404519 82 ASN BBB C +3466 O O . ASN B 82 ? 0.37688309 0.28867099 0.34785300 0.00380701 -0.05930213 -0.01399298 82 ASN BBB O +3467 C CB . ASN B 82 ? 0.39275932 0.28716931 0.34290281 0.00195246 -0.06019938 -0.01314751 82 ASN BBB CB +3468 C CG . ASN B 82 ? 0.39629906 0.27729046 0.33183885 0.00007970 -0.05914266 -0.01243207 82 ASN BBB CG +3469 O OD1 . ASN B 82 ? 0.38822609 0.26552752 0.31700969 -0.00166092 -0.06513996 -0.01075815 82 ASN BBB OD1 +3470 N ND2 . ASN B 82 ? 0.40432578 0.27680421 0.33510974 0.00005766 -0.05142559 -0.01313864 82 ASN BBB ND2 +3471 N N . VAL B 83 ? 0.40067455 0.30906910 0.36519647 0.00272254 -0.06018978 -0.01420283 83 VAL BBB N +3472 C CA . VAL B 83 ? 0.41262627 0.32991174 0.38628009 0.00334255 -0.06175076 -0.01406094 83 VAL BBB CA +3473 C C . VAL B 83 ? 0.42588678 0.34236223 0.40142262 0.00334021 -0.05908305 -0.01350386 83 VAL BBB C +3474 O O . VAL B 83 ? 0.43580335 0.34648919 0.40420157 0.00252411 -0.05821570 -0.01406964 83 VAL BBB O +3475 C CB . VAL B 83 ? 0.42487147 0.34649193 0.39929825 0.00318998 -0.06609633 -0.01447381 83 VAL BBB CB +3476 C CG1 . VAL B 83 ? 0.41974324 0.34721279 0.39954603 0.00314575 -0.06679215 -0.01455818 83 VAL BBB CG1 +3477 C CG2 . VAL B 83 ? 0.43395478 0.35569307 0.40874290 0.00345937 -0.06754004 -0.01440837 83 VAL BBB CG2 +3478 N N . ILE B 84 ? 0.43145236 0.35311526 0.41674325 0.00377426 -0.05834050 -0.01193560 84 ILE BBB N +3479 C CA . ILE B 84 ? 0.43434283 0.35647660 0.42482814 0.00405205 -0.05596877 -0.01040944 84 ILE BBB CA +3480 C C . ILE B 84 ? 0.44172987 0.36402163 0.42658401 0.00360962 -0.05823594 -0.01171732 84 ILE BBB C +3481 O O . ILE B 84 ? 0.44046926 0.36655340 0.42356935 0.00324712 -0.06255604 -0.01266248 84 ILE BBB O +3482 C CB . ILE B 84 ? 0.43336475 0.36261952 0.43632060 0.00381039 -0.05829749 -0.00729836 84 ILE BBB CB +3483 C CG1 . ILE B 84 ? 0.43516824 0.36476347 0.44774413 0.00448051 -0.05493983 -0.00422358 84 ILE BBB CG1 +3484 C CG2 . ILE B 84 ? 0.42627835 0.36044568 0.42655203 0.00243050 -0.06456249 -0.00788692 84 ILE BBB CG2 +3485 C CD1 . ILE B 84 ? 0.44717184 0.36937663 0.46303603 0.00570597 -0.04604445 -0.00347721 84 ILE BBB CD1 +3486 N N . GLY B 85 ? 0.44646546 0.36351663 0.42903453 0.00352414 -0.05426208 -0.01170626 85 GLY BBB N +3487 C CA . GLY B 85 ? 0.44093895 0.35758141 0.41917324 0.00280002 -0.05604857 -0.01271855 85 GLY BBB CA +3488 C C . GLY B 85 ? 0.43068302 0.34844384 0.41579702 0.00344977 -0.05272548 -0.01103295 85 GLY BBB C +3489 O O . GLY B 85 ? 0.44599691 0.36289099 0.43930113 0.00440689 -0.04792277 -0.00876242 85 GLY BBB O +3490 N N . LEU B 86 ? 0.41722399 0.33707142 0.40101475 0.00302810 -0.05504432 -0.01159707 86 LEU BBB N +3491 C CA . LEU B 86 ? 0.41317645 0.33385170 0.40293339 0.00360660 -0.05216692 -0.00992853 86 LEU BBB CA +3492 C C . LEU B 86 ? 0.42212620 0.33218583 0.40392044 0.00248786 -0.04647969 -0.01157591 86 LEU BBB C +3493 O O . LEU B 86 ? 0.42984200 0.33553910 0.40134072 0.00049447 -0.04912382 -0.01395383 86 LEU BBB O +3494 C CB . LEU B 86 ? 0.42091757 0.34776226 0.41186172 0.00346730 -0.05684882 -0.00992230 86 LEU BBB CB +3495 C CG . LEU B 86 ? 0.43263194 0.36644435 0.43154466 0.00386540 -0.05985206 -0.00690337 86 LEU BBB CG +3496 C CD1 . LEU B 86 ? 0.42813677 0.36431187 0.42489225 0.00341051 -0.06234090 -0.00733287 86 LEU BBB CD1 +3497 C CD2 . LEU B 86 ? 0.42324120 0.35786074 0.43319082 0.00469662 -0.05687831 -0.00278148 86 LEU BBB CD2 +3498 N N . LEU B 87 ? 0.43327725 0.33820891 0.42032242 0.00332685 -0.03856074 -0.00992417 87 LEU BBB N +3499 C CA . LEU B 87 ? 0.47389475 0.36635754 0.45202625 0.00179306 -0.03145957 -0.01167762 87 LEU BBB CA +3500 C C . LEU B 87 ? 0.46187580 0.35801071 0.44443211 0.00204454 -0.03209699 -0.01102135 87 LEU BBB C +3501 O O . LEU B 87 ? 0.48882455 0.37658003 0.46027684 -0.00032401 -0.03075743 -0.01358376 87 LEU BBB O +3502 C CB . LEU B 87 ? 0.50229627 0.38576677 0.48536339 0.00278463 -0.02002895 -0.01008921 87 LEU BBB CB +3503 C CG . LEU B 87 ? 0.53700531 0.41272923 0.51276952 0.00212428 -0.01693160 -0.01122076 87 LEU BBB CG +3504 C CD1 . LEU B 87 ? 0.57324612 0.43595919 0.55213243 0.00273310 -0.00257319 -0.01010030 87 LEU BBB CD1 +3505 C CD2 . LEU B 87 ? 0.54350257 0.40995157 0.49670297 -0.00158377 -0.02172588 -0.01529075 87 LEU BBB CD2 +3506 N N . ASP B 88 ? 0.44795388 0.35541731 0.44567096 0.00432125 -0.03458439 -0.00732954 88 ASP BBB N +3507 C CA . ASP B 88 ? 0.44548386 0.35612521 0.44801342 0.00475259 -0.03472847 -0.00607889 88 ASP BBB CA +3508 C C . ASP B 88 ? 0.40142426 0.32419983 0.41482359 0.00599901 -0.04152533 -0.00235454 88 ASP BBB C +3509 O O . ASP B 88 ? 0.40335292 0.33106220 0.42347711 0.00648724 -0.04452033 0.00020568 88 ASP BBB O +3510 C CB . ASP B 88 ? 0.48341516 0.38647434 0.49228951 0.00557845 -0.02430576 -0.00423251 88 ASP BBB CB +3511 C CG . ASP B 88 ? 0.52722251 0.42859563 0.53581339 0.00526685 -0.02223779 -0.00447552 88 ASP BBB CG +3512 O OD1 . ASP B 88 ? 0.54126096 0.44839570 0.54593945 0.00454692 -0.02934426 -0.00575808 88 ASP BBB OD1 +3513 O OD2 . ASP B 88 ? 0.57771230 0.47111842 0.59074515 0.00580152 -0.01233323 -0.00328521 88 ASP BBB OD2 +3514 N N . VAL B 89 ? 0.37984049 0.30576667 0.39310980 0.00586132 -0.04405523 -0.00212247 89 VAL BBB N +3515 C CA . VAL B 89 ? 0.36532441 0.29887328 0.38659796 0.00630572 -0.04901808 0.00208126 89 VAL BBB CA +3516 C C . VAL B 89 ? 0.35515583 0.28783378 0.38003045 0.00685233 -0.04602203 0.00353789 89 VAL BBB C +3517 O O . VAL B 89 ? 0.36591840 0.29435501 0.38308603 0.00622101 -0.04364876 -0.00023251 89 VAL BBB O +3518 C CB . VAL B 89 ? 0.35731214 0.29455045 0.37068611 0.00504270 -0.05606171 0.00030353 89 VAL BBB CB +3519 C CG1 . VAL B 89 ? 0.35918605 0.29387200 0.36293682 0.00437063 -0.05597372 -0.00453222 89 VAL BBB CG1 +3520 C CG2 . VAL B 89 ? 0.36565825 0.30641255 0.38124728 0.00428486 -0.06060497 0.00401968 89 VAL BBB CG2 +3521 N N . PHE B 90 ? 0.34852600 0.28499383 0.38594928 0.00769118 -0.04669726 0.00955928 90 PHE BBB N +3522 C CA . PHE B 90 ? 0.35083920 0.28640324 0.39345434 0.00848950 -0.04328320 0.01172555 90 PHE BBB CA +3523 C C . PHE B 90 ? 0.35989901 0.30125567 0.41165036 0.00821400 -0.04953756 0.01870114 90 PHE BBB C +3524 O O . PHE B 90 ? 0.34693804 0.29216564 0.40423137 0.00723057 -0.05566177 0.02297499 90 PHE BBB O +3525 C CB . PHE B 90 ? 0.34335476 0.27260181 0.39394802 0.00994067 -0.03281067 0.01239779 90 PHE BBB CB +3526 C CG . PHE B 90 ? 0.33715868 0.26792750 0.40472716 0.01135199 -0.02993698 0.01814394 90 PHE BBB CG +3527 C CD1 . PHE B 90 ? 0.34237674 0.27936149 0.42885324 0.01231768 -0.03261517 0.02660458 90 PHE BBB CD1 +3528 C CD2 . PHE B 90 ? 0.33628285 0.26187682 0.40209290 0.01146807 -0.02480889 0.01580722 90 PHE BBB CD2 +3529 C CE1 . PHE B 90 ? 0.34271416 0.28188044 0.44910145 0.01350976 -0.03037092 0.03302599 90 PHE BBB CE1 +3530 C CE2 . PHE B 90 ? 0.33862764 0.26554599 0.42267385 0.01291997 -0.02117535 0.02146824 90 PHE BBB CE2 +3531 C CZ . PHE B 90 ? 0.34059730 0.27496982 0.44645169 0.01399186 -0.02415886 0.03029640 90 PHE BBB CZ +3532 N N . THR B 91 ? 0.37210584 0.31292084 0.42406762 0.00849200 -0.04846844 0.01988389 91 THR BBB N +3533 C CA . THR B 91 ? 0.39613441 0.34025982 0.45650822 0.00802271 -0.05346262 0.02729542 91 THR BBB CA +3534 C C . THR B 91 ? 0.42265067 0.36514270 0.49523753 0.01022115 -0.04577970 0.03026028 91 THR BBB C +3535 O O . THR B 91 ? 0.42611426 0.36388183 0.49223858 0.01095396 -0.03871677 0.02485231 91 THR BBB O +3536 C CB . THR B 91 ? 0.39746293 0.34069759 0.44309068 0.00579144 -0.05956513 0.02589565 91 THR BBB CB +3537 O OG1 . THR B 91 ? 0.40027225 0.34460562 0.45190895 0.00462334 -0.06488410 0.03372155 91 THR BBB OG1 +3538 C CG2 . THR B 91 ? 0.39610618 0.33593681 0.43222272 0.00646928 -0.05419902 0.01968384 91 THR BBB CG2 +3539 N N . PRO B 92 ? 0.43504480 0.38087392 0.52637142 0.01097227 -0.04717247 0.03940731 92 PRO BBB N +3540 C CA . PRO B 92 ? 0.44337624 0.38744718 0.54783344 0.01320186 -0.03942080 0.04306557 92 PRO BBB CA +3541 C C . PRO B 92 ? 0.45566821 0.39896682 0.55208194 0.01253645 -0.04177861 0.04319809 92 PRO BBB C +3542 O O . PRO B 92 ? 0.47614545 0.41724181 0.58088124 0.01431293 -0.03476832 0.04502891 92 PRO BBB O +3543 C CB . PRO B 92 ? 0.44935751 0.39867496 0.57910579 0.01387095 -0.04258423 0.05448437 92 PRO BBB CB +3544 C CG . PRO B 92 ? 0.44193253 0.39581969 0.56565547 0.01035573 -0.05703567 0.05766860 92 PRO BBB CG +3545 C CD . PRO B 92 ? 0.42704037 0.37818387 0.52905309 0.00929769 -0.05682489 0.04736495 92 PRO BBB CD +3546 N N . ALA B 93 ? 0.46401501 0.40783438 0.54410756 0.00989045 -0.05056685 0.04131250 93 ALA BBB N +3547 C CA . ALA B 93 ? 0.46541891 0.40694332 0.53578675 0.00892608 -0.05235502 0.04122424 93 ALA BBB CA +3548 C C . ALA B 93 ? 0.49103171 0.42857817 0.55214190 0.01006535 -0.04393555 0.03261513 93 ALA BBB C +3549 O O . ALA B 93 ? 0.47629303 0.41245884 0.52882230 0.00978567 -0.04188078 0.02553516 93 ALA BBB O +3550 C CB . ALA B 93 ? 0.46603420 0.40610912 0.52010334 0.00533462 -0.06204536 0.04128768 93 ALA BBB CB +3551 N N . ARG B 94 ? 0.54484570 0.48037422 0.60817331 0.01090664 -0.04006324 0.03394576 94 ARG BBB N +3552 C CA . ARG B 94 ? 0.57804835 0.50952971 0.63427472 0.01133111 -0.03297387 0.02685026 94 ARG BBB CA +3553 C C . ARG B 94 ? 0.54579484 0.47577602 0.58809179 0.00971013 -0.03633177 0.02386133 94 ARG BBB C +3554 O O . ARG B 94 ? 0.51946872 0.44679642 0.55720377 0.00966528 -0.03183999 0.01872742 94 ARG BBB O +3555 C CB . ARG B 94 ? 0.63723791 0.56645602 0.70505333 0.01317592 -0.02537922 0.02991686 94 ARG BBB CB +3556 C CG . ARG B 94 ? 0.69043142 0.61740077 0.77066910 0.01480889 -0.01739762 0.03079970 94 ARG BBB CG +3557 C CD . ARG B 94 ? 0.75298250 0.68197721 0.85401881 0.01696819 -0.01497766 0.04056443 94 ARG BBB CD +3558 N NE . ARG B 94 ? 0.81159461 0.74196970 0.91535974 0.01716234 -0.01783597 0.04579398 94 ARG BBB NE +3559 C CZ . ARG B 94 ? 0.89095849 0.81774360 1.00161719 0.01865911 -0.00976419 0.04693308 94 ARG BBB CZ +3560 N NH1 . ARG B 94 ? 0.89026344 0.81016970 1.00160623 0.01938619 0.00197641 0.04157395 94 ARG BBB NH1 +3561 N NH2 . ARG B 94 ? 0.93485546 0.86328685 1.04950643 0.01886546 -0.01345109 0.05331273 94 ARG BBB NH2 +3562 N N . SER B 95 ? 0.55127949 0.48158529 0.58679026 0.00791727 -0.04385677 0.02734483 95 SER BBB N +3563 C CA . SER B 95 ? 0.56248641 0.48843214 0.58382344 0.00613191 -0.04524707 0.02527342 95 SER BBB CA +3564 C C . SER B 95 ? 0.54210579 0.46590713 0.55182666 0.00325201 -0.05257244 0.02649457 95 SER BBB C +3565 O O . SER B 95 ? 0.53731871 0.46363300 0.55150908 0.00226329 -0.05872960 0.03137948 95 SER BBB O +3566 C CB . SER B 95 ? 0.57088774 0.49371609 0.59290045 0.00613696 -0.04424826 0.03003048 95 SER BBB CB +3567 O OG . SER B 95 ? 0.62835872 0.55116606 0.65677142 0.00820297 -0.03628767 0.02667620 95 SER BBB OG +3568 N N . LEU B 96 ? 0.52178860 0.43987149 0.51730198 0.00166851 -0.05114897 0.02232671 96 LEU BBB N +3569 C CA . LEU B 96 ? 0.55326843 0.46506828 0.53336620 -0.00191966 -0.05634066 0.02320013 96 LEU BBB CA +3570 C C . LEU B 96 ? 0.58086890 0.48691016 0.55413657 -0.00511991 -0.06296656 0.03116100 96 LEU BBB C +3571 O O . LEU B 96 ? 0.59699792 0.49933210 0.56153494 -0.00892109 -0.07096002 0.03471738 96 LEU BBB O +3572 C CB . LEU B 96 ? 0.55053616 0.45546991 0.51877075 -0.00254305 -0.05018322 0.01713972 96 LEU BBB CB +3573 C CG . LEU B 96 ? 0.54148799 0.43610638 0.49054146 -0.00663299 -0.05248459 0.01672541 96 LEU BBB CG +3574 C CD1 . LEU B 96 ? 0.52089185 0.41959146 0.47079006 -0.00765998 -0.05852438 0.01657476 96 LEU BBB CD1 +3575 C CD2 . LEU B 96 ? 0.53852606 0.42631587 0.48075750 -0.00634237 -0.04336224 0.01088562 96 LEU BBB CD2 +3576 N N . GLU B 97 ? 0.64208204 0.54682475 0.61917639 -0.00405568 -0.06030738 0.03430832 97 GLU BBB N +3577 C CA . GLU B 97 ? 0.70444345 0.60385323 0.67691040 -0.00707669 -0.06721934 0.04307899 97 GLU BBB CA +3578 C C . GLU B 97 ? 0.68014359 0.58633649 0.66603601 -0.00798998 -0.07690252 0.05090720 97 GLU BBB C +3579 O O . GLU B 97 ? 0.65324235 0.55366766 0.63006830 -0.01291812 -0.08720599 0.05784138 97 GLU BBB O +3580 C CB . GLU B 97 ? 0.77690315 0.67654693 0.75718188 -0.00450807 -0.06155416 0.04510739 97 GLU BBB CB +3581 C CG . GLU B 97 ? 0.84838963 0.73850095 0.81738770 -0.00819958 -0.06707042 0.05300052 97 GLU BBB CG +3582 C CD . GLU B 97 ? 0.94386292 0.83817577 0.92557847 -0.00965383 -0.07778735 0.06442364 97 GLU BBB CD +3583 O OE1 . GLU B 97 ? 1.03013146 0.91635597 0.99760598 -0.01549793 -0.08881272 0.07072560 97 GLU BBB OE1 +3584 O OE2 . GLU B 97 ? 0.96567738 0.87016690 0.97170305 -0.00539104 -0.07500760 0.06747585 97 GLU BBB OE2 +3585 N N . GLU B 98 ? 0.67768854 0.59467608 0.68452346 -0.00380110 -0.07344646 0.04988702 98 GLU BBB N +3586 C CA . GLU B 98 ? 0.68427026 0.60844219 0.71054363 -0.00346533 -0.07958273 0.05802163 98 GLU BBB CA +3587 C C . GLU B 98 ? 0.62088621 0.54904169 0.64910990 -0.00398628 -0.08247297 0.05539824 98 GLU BBB C +3588 O O . GLU B 98 ? 0.63328195 0.56855029 0.68150359 -0.00219547 -0.08331697 0.05976532 98 GLU BBB O +3589 C CB . GLU B 98 ? 0.73379409 0.66454637 0.78290880 0.00159572 -0.07114767 0.05942764 98 GLU BBB CB +3590 C CG . GLU B 98 ? 0.80861354 0.73554009 0.85458112 0.00304386 -0.06469028 0.05834529 98 GLU BBB CG +3591 C CD . GLU B 98 ? 0.88559967 0.81661534 0.95323068 0.00707248 -0.05709537 0.06167599 98 GLU BBB CD +3592 O OE1 . GLU B 98 ? 0.95192188 0.88335419 1.02223301 0.00989319 -0.04684145 0.05424989 98 GLU BBB OE1 +3593 O OE2 . GLU B 98 ? 0.97610104 0.90858310 1.05711544 0.00688768 -0.06152219 0.07199235 98 GLU BBB OE2 +3594 N N . PHE B 99 ? 0.57464451 0.49744362 0.58313251 -0.00647208 -0.08334359 0.04887128 99 PHE BBB N +3595 C CA . PHE B 99 ? 0.53054488 0.45692325 0.53998858 -0.00620425 -0.08367960 0.04449422 99 PHE BBB CA +3596 C C . PHE B 99 ? 0.53621322 0.45992059 0.53958321 -0.01140269 -0.09544110 0.04993446 99 PHE BBB C +3597 O O . PHE B 99 ? 0.53520799 0.44873559 0.51665819 -0.01629869 -0.10001115 0.04938450 99 PHE BBB O +3598 C CB . PHE B 99 ? 0.48517311 0.40775967 0.47985640 -0.00549980 -0.07679395 0.03431325 99 PHE BBB CB +3599 C CG . PHE B 99 ? 0.44067633 0.36554840 0.43372306 -0.00567381 -0.07758281 0.02995363 99 PHE BBB CG +3600 C CD1 . PHE B 99 ? 0.41304147 0.34569681 0.42231199 -0.00304876 -0.07660770 0.03042246 99 PHE BBB CD1 +3601 C CD2 . PHE B 99 ? 0.42996401 0.34783709 0.40509230 -0.00846878 -0.07806128 0.02543732 99 PHE BBB CD2 +3602 C CE1 . PHE B 99 ? 0.39341319 0.32760584 0.40066415 -0.00324745 -0.07725172 0.02664707 99 PHE BBB CE1 +3603 C CE2 . PHE B 99 ? 0.41337079 0.33337957 0.38788360 -0.00847810 -0.07855520 0.02174509 99 PHE BBB CE2 +3604 C CZ . PHE B 99 ? 0.39776677 0.32632723 0.38814867 -0.00585165 -0.07863377 0.02238086 99 PHE BBB CZ +3605 N N . ASN B 100 ? 0.56256843 0.49403143 0.58470219 -0.01065233 -0.09940143 0.05473392 100 ASN BBB N +3606 C CA . ASN B 100 ? 0.59067506 0.52080530 0.61095327 -0.01587001 -0.11155108 0.06068233 100 ASN BBB CA +3607 C C . ASN B 100 ? 0.56828094 0.50539881 0.60100317 -0.01399976 -0.11028126 0.05851182 100 ASN BBB C +3608 O O . ASN B 100 ? 0.54785466 0.48184699 0.57062268 -0.01814927 -0.11714766 0.05811314 100 ASN BBB O +3609 C CB . ASN B 100 ? 0.62959892 0.56156874 0.66454095 -0.01858038 -0.12200825 0.07370988 100 ASN BBB CB +3610 C CG . ASN B 100 ? 0.68121350 0.60440350 0.70111501 -0.02152059 -0.12506033 0.07696267 100 ASN BBB CG +3611 O OD1 . ASN B 100 ? 0.70433396 0.63127410 0.74008334 -0.01916624 -0.12402484 0.08331492 100 ASN BBB OD1 +3612 N ND2 . ASN B 100 ? 0.70827186 0.61841196 0.69732410 -0.02672023 -0.12775473 0.07274479 100 ASN BBB ND2 +3613 N N . ASP B 101 ? 0.55911839 0.50391203 0.61217058 -0.00825412 -0.10111704 0.05721052 101 ASP BBB N +3614 C CA . ASP B 101 ? 0.55466849 0.50497669 0.62161475 -0.00643239 -0.09910406 0.05660607 101 ASP BBB CA +3615 C C . ASP B 101 ? 0.51094890 0.46005887 0.56719220 -0.00346995 -0.08941838 0.04533905 101 ASP BBB C +3616 O O . ASP B 101 ? 0.49541014 0.44268119 0.54604679 -0.00083833 -0.08140911 0.03979463 101 ASP BBB O +3617 C CB . ASP B 101 ? 0.58618259 0.54299688 0.68302965 -0.00264496 -0.09435353 0.06363501 101 ASP BBB CB +3618 C CG . ASP B 101 ? 0.62337852 0.58336592 0.73841554 -0.00535228 -0.10487044 0.07697366 101 ASP BBB CG +3619 O OD1 . ASP B 101 ? 0.64264536 0.59880871 0.74427480 -0.01125199 -0.11789344 0.08103292 101 ASP BBB OD1 +3620 O OD2 . ASP B 101 ? 0.63890082 0.60392433 0.78139877 -0.00191930 -0.09976022 0.08363795 101 ASP BBB OD2 +3621 N N . VAL B 102 ? 0.47780704 0.42792872 0.53260428 -0.00426471 -0.09098280 0.04281810 102 VAL BBB N +3622 C CA . VAL B 102 ? 0.45262548 0.40194297 0.49997777 -0.00183247 -0.08336966 0.03380429 102 VAL BBB CA +3623 C C . VAL B 102 ? 0.42394346 0.37693834 0.48656166 -0.00020090 -0.08097219 0.03535641 102 VAL BBB C +3624 O O . VAL B 102 ? 0.42775077 0.38306022 0.49755269 -0.00266726 -0.08825623 0.04054343 102 VAL BBB O +3625 C CB . VAL B 102 ? 0.46873659 0.41328406 0.49453592 -0.00472246 -0.08665344 0.02799926 102 VAL BBB CB +3626 C CG1 . VAL B 102 ? 0.46695325 0.41164464 0.48862523 -0.00245904 -0.08053663 0.02049862 102 VAL BBB CG1 +3627 C CG2 . VAL B 102 ? 0.48097280 0.41989753 0.49131525 -0.00607584 -0.08626647 0.02572610 102 VAL BBB CG2 +3628 N N . TYR B 103 ? 0.39937475 0.35134506 0.46529466 0.00335883 -0.07072303 0.03070812 103 TYR BBB N +3629 C CA . TYR B 103 ? 0.39008152 0.34285739 0.46872830 0.00505834 -0.06583395 0.03164798 103 TYR BBB CA +3630 C C . TYR B 103 ? 0.38719165 0.33608207 0.45119274 0.00563320 -0.06147339 0.02313004 103 TYR BBB C +3631 O O . TYR B 103 ? 0.38590842 0.33096382 0.43732136 0.00627602 -0.05743847 0.01715024 103 TYR BBB O +3632 C CB . TYR B 103 ? 0.39248186 0.34378782 0.48800749 0.00825070 -0.05562684 0.03470705 103 TYR BBB CB +3633 C CG . TYR B 103 ? 0.39304054 0.34868473 0.50974107 0.00846502 -0.05833656 0.04474945 103 TYR BBB CG +3634 C CD1 . TYR B 103 ? 0.39405632 0.35051990 0.50695837 0.00750138 -0.06287403 0.04715865 103 TYR BBB CD1 +3635 C CD2 . TYR B 103 ? 0.38902158 0.34737882 0.53164065 0.00985792 -0.05526970 0.05242557 103 TYR BBB CD2 +3636 C CE1 . TYR B 103 ? 0.39264300 0.35281214 0.52587825 0.00761401 -0.06582451 0.05727310 103 TYR BBB CE1 +3637 C CE2 . TYR B 103 ? 0.39420938 0.35705715 0.56030744 0.01016770 -0.05792024 0.06300773 103 TYR BBB CE2 +3638 C CZ . TYR B 103 ? 0.39097762 0.35482803 0.55197513 0.00894968 -0.06378016 0.06560472 103 TYR BBB CZ +3639 O OH . TYR B 103 ? 0.37270716 0.34093603 0.55773759 0.00905408 -0.06732924 0.07705307 103 TYR BBB OH +3640 N N . LEU B 104 ? 0.38558665 0.33538342 0.45259029 0.00515478 -0.06276881 0.02328361 104 LEU BBB N +3641 C CA . LEU B 104 ? 0.39484876 0.34074581 0.44955984 0.00560498 -0.05910411 0.01639962 104 LEU BBB CA +3642 C C . LEU B 104 ? 0.40518856 0.34694046 0.46946806 0.00769866 -0.04956573 0.01681942 104 LEU BBB C +3643 O O . LEU B 104 ? 0.43062657 0.37508705 0.51326400 0.00826443 -0.04867978 0.02288167 104 LEU BBB O +3644 C CB . LEU B 104 ? 0.39094430 0.33919629 0.43945894 0.00322669 -0.06690218 0.01576669 104 LEU BBB CB +3645 C CG . LEU B 104 ? 0.40224859 0.35112637 0.43910316 0.00033597 -0.07493411 0.01544215 104 LEU BBB CG +3646 C CD1 . LEU B 104 ? 0.41711360 0.36521229 0.44532904 -0.00220530 -0.08004689 0.01356069 104 LEU BBB CD1 +3647 C CD2 . LEU B 104 ? 0.41568255 0.36169481 0.43990475 0.00114287 -0.07186404 0.01024426 104 LEU BBB CD2 +3648 N N . VAL B 105 ? 0.40781724 0.34173065 0.45960313 0.00834492 -0.04244006 0.01084053 105 VAL BBB N +3649 C CA . VAL B 105 ? 0.41994095 0.34585488 0.47485033 0.00948830 -0.03227837 0.01022119 105 VAL BBB CA +3650 C C . VAL B 105 ? 0.43551105 0.35752809 0.47558302 0.00844136 -0.03347161 0.00512690 105 VAL BBB C +3651 O O . VAL B 105 ? 0.42989087 0.35052237 0.45401254 0.00714977 -0.03747857 0.00041776 105 VAL BBB O +3652 C CB . VAL B 105 ? 0.42145813 0.33686870 0.47150886 0.01000659 -0.02173342 0.00803431 105 VAL BBB CB +3653 C CG1 . VAL B 105 ? 0.41679934 0.32083514 0.47021747 0.01083585 -0.00892582 0.00813310 105 VAL BBB CG1 +3654 C CG2 . VAL B 105 ? 0.42843238 0.34795934 0.49095112 0.01104405 -0.02125243 0.01244413 105 VAL BBB CG2 +3655 N N . THR B 106 ? 0.45169321 0.37201205 0.49918488 0.00905105 -0.02980244 0.00678967 106 THR BBB N +3656 C CA . THR B 106 ? 0.49006718 0.40479183 0.52430296 0.00825434 -0.02906557 0.00253555 106 THR BBB CA +3657 C C . THR B 106 ? 0.52766454 0.43168154 0.56601799 0.00919628 -0.01684087 0.00324269 106 THR BBB C +3658 O O . THR B 106 ? 0.54770213 0.44995710 0.60196018 0.01072565 -0.00894835 0.00739193 106 THR BBB O +3659 C CB . THR B 106 ? 0.49222010 0.41602111 0.52902281 0.00754901 -0.03846451 0.00338433 106 THR BBB CB +3660 O OG1 . THR B 106 ? 0.48815519 0.41650677 0.54503357 0.00823244 -0.03769678 0.00914440 106 THR BBB OG1 +3661 C CG2 . THR B 106 ? 0.48795876 0.41962159 0.52062422 0.00631257 -0.04836258 0.00306841 106 THR BBB CG2 +3662 N N . HIS B 107 ? 0.58404821 0.47986150 0.60832894 0.00823636 -0.01454087 -0.00047231 107 HIS BBB N +3663 C CA . HIS B 107 ? 0.64933646 0.53346175 0.67592794 0.00887436 -0.00236122 0.00010198 107 HIS BBB CA +3664 C C . HIS B 107 ? 0.65578109 0.54976386 0.70859617 0.01082663 -0.00249040 0.00615296 107 HIS BBB C +3665 O O . HIS B 107 ? 0.64535815 0.55133224 0.70348448 0.01038430 -0.01348682 0.00748158 107 HIS BBB O +3666 C CB . HIS B 107 ? 0.66987419 0.54280031 0.67417359 0.00692597 -0.00146194 -0.00468627 107 HIS BBB CB +3667 C CG . HIS B 107 ? 0.71876979 0.57702094 0.69760334 0.00391241 0.00058860 -0.00942691 107 HIS BBB CG +3668 N ND1 . HIS B 107 ? 0.77228403 0.61248523 0.74200070 0.00263751 0.01355505 -0.01065615 107 HIS BBB ND1 +3669 C CD2 . HIS B 107 ? 0.72411788 0.58196390 0.68508905 0.00132754 -0.00883210 -0.01276292 107 HIS BBB CD2 +3670 C CE1 . HIS B 107 ? 0.76711744 0.59587598 0.71181786 -0.00132428 0.01065713 -0.01482784 107 HIS BBB CE1 +3671 N NE2 . HIS B 107 ? 0.75167954 0.59197092 0.69260609 -0.00202130 -0.00343536 -0.01569550 107 HIS BBB NE2 +3672 N N . LEU B 108 ? 0.70213389 0.58996999 0.77179027 0.01258105 0.01006827 0.01013071 108 LEU BBB N +3673 C CA . LEU B 108 ? 0.73911273 0.63477200 0.83669555 0.01415823 0.01104483 0.01681970 108 LEU BBB CA +3674 C C . LEU B 108 ? 0.82026005 0.71104634 0.90983367 0.01366904 0.01274156 0.01422460 108 LEU BBB C +3675 O O . LEU B 108 ? 0.88957995 0.76519889 0.97368479 0.01418335 0.02662829 0.01261339 108 LEU BBB O +3676 C CB . LEU B 108 ? 0.73031658 0.61892337 0.84959960 0.01646649 0.02638273 0.02201347 108 LEU BBB CB +3677 C CG . LEU B 108 ? 0.72245783 0.61970812 0.87782890 0.01820648 0.02805944 0.03095830 108 LEU BBB CG +3678 C CD1 . LEU B 108 ? 0.70597589 0.62254179 0.88124013 0.01732510 0.01128156 0.03777594 108 LEU BBB CD1 +3679 C CD2 . LEU B 108 ? 0.73994863 0.62605566 0.91549492 0.02085569 0.04753593 0.03538152 108 LEU BBB CD2 +3680 N N . MET B 109 ? 0.90440226 0.80619812 0.99104857 0.01237343 -0.00066044 0.01351750 109 MET BBB N +3681 C CA . MET B 109 ? 1.00936890 0.90659726 1.08438647 0.01172704 -0.00039211 0.01015808 109 MET BBB CA +3682 C C . MET B 109 ? 1.06358469 0.96258146 1.16279411 0.01292597 0.00515358 0.01544305 109 MET BBB C +3683 O O . MET B 109 ? 1.05913675 0.96795440 1.18579280 0.01349469 0.00274096 0.02244468 109 MET BBB O +3684 C CB . MET B 109 ? 1.02622962 0.93285179 1.08890104 0.00990838 -0.01501571 0.00718066 109 MET BBB CB +3685 C CG . MET B 109 ? 1.09879303 0.99630266 1.13322663 0.00880310 -0.01545307 0.00060980 109 MET BBB CG +3686 S SD . MET B 109 ? 1.19272923 1.07167995 1.21419370 0.00883566 -0.00239321 -0.00184393 109 MET BBB SD +3687 C CE . MET B 109 ? 1.13986862 1.01939011 1.14074779 0.00717102 -0.01215243 -0.00609097 109 MET BBB CE +3688 N N . GLY B 110 ? 1.10418332 0.99311125 1.19337583 0.01300810 0.01218686 0.01255068 110 GLY BBB N +3689 C CA . GLY B 110 ? 1.13576293 1.02355587 1.24628544 0.01425677 0.02000648 0.01691578 110 GLY BBB CA +3690 C C . GLY B 110 ? 1.11627448 1.01987326 1.24280226 0.01300315 0.00661560 0.02044473 110 GLY BBB C +3691 O O . GLY B 110 ? 1.16558957 1.08075631 1.28969383 0.01112264 -0.00781335 0.02055138 110 GLY BBB O +3692 N N . ALA B 111 ? 1.05518901 0.95729053 1.19682014 0.01359617 0.01224933 0.02323154 111 ALA BBB N +3693 C CA . ALA B 111 ? 1.00400031 0.91926438 1.16326010 0.01171418 0.00058665 0.02735509 111 ALA BBB CA +3694 C C . ALA B 111 ? 0.95636833 0.87466675 1.09077621 0.00940953 -0.01119646 0.02130018 111 ALA BBB C +3695 O O . ALA B 111 ? 0.91272604 0.82207173 1.02052307 0.00991807 -0.00798263 0.01474925 111 ALA BBB O +3696 C CB . ALA B 111 ? 1.02052295 0.93187124 1.20089984 0.01297810 0.01092297 0.03129243 111 ALA BBB CB +3697 N N . ASP B 112 ? 0.95398736 0.88385755 1.09784520 0.00638927 -0.02483942 0.02412495 112 ASP BBB N +3698 C CA . ASP B 112 ? 0.94594705 0.87805796 1.06913507 0.00394482 -0.03492003 0.01900214 112 ASP BBB CA +3699 C C . ASP B 112 ? 0.90384674 0.83054650 1.02340102 0.00445910 -0.02961142 0.01662142 112 ASP BBB C +3700 O O . ASP B 112 ? 0.88572246 0.80530727 1.01439214 0.00682335 -0.01739229 0.01804261 112 ASP BBB O +3701 C CB . ASP B 112 ? 0.97867662 0.92119288 1.10899758 -0.00048608 -0.05038383 0.02251119 112 ASP BBB CB +3702 C CG . ASP B 112 ? 1.02463806 0.97264987 1.17977178 -0.00325897 -0.05520348 0.02911669 112 ASP BBB CG +3703 O OD1 . ASP B 112 ? 1.11089015 1.06203699 1.29326177 -0.00235097 -0.05190127 0.03643992 112 ASP BBB OD1 +3704 O OD2 . ASP B 112 ? 1.08143353 1.03014660 1.22969449 -0.00647169 -0.06197426 0.02724474 112 ASP BBB OD2 +3705 N N . LEU B 113 ? 0.88034189 0.80916494 0.98624480 0.00218822 -0.03778085 0.01302923 113 LEU BBB N +3706 C CA . LEU B 113 ? 0.90211099 0.82528323 1.00048900 0.00281750 -0.03315395 0.00998411 113 LEU BBB CA +3707 C C . LEU B 113 ? 0.94065428 0.86780578 1.06187344 0.00110836 -0.03410389 0.01474724 113 LEU BBB C +3708 O O . LEU B 113 ? 0.97360104 0.89481908 1.09661245 0.00263489 -0.02581760 0.01405048 113 LEU BBB O +3709 C CB . LEU B 113 ? 0.88422203 0.80763125 0.96038413 0.00132368 -0.04043918 0.00456708 113 LEU BBB CB +3710 C CG . LEU B 113 ? 0.89119625 0.80773598 0.95568860 0.00250081 -0.03545352 0.00101608 113 LEU BBB CG +3711 C CD1 . LEU B 113 ? 0.90375197 0.80942196 0.95487070 0.00554362 -0.02553387 -0.00116683 113 LEU BBB CD1 +3712 C CD2 . LEU B 113 ? 0.92885673 0.84713417 0.97820216 0.00074193 -0.04286398 -0.00284698 113 LEU BBB CD2 +3713 N N . ASN B 114 ? 0.95209485 0.88845974 1.09027064 -0.00257587 -0.04479359 0.01995642 114 ASN BBB N +3714 C CA . ASN B 114 ? 1.00732005 0.94814426 1.17039979 -0.00515591 -0.04776486 0.02583778 114 ASN BBB CA +3715 C C . ASN B 114 ? 1.03924394 0.97718346 1.22684073 -0.00136344 -0.03414579 0.03074820 114 ASN BBB C +3716 O O . ASN B 114 ? 1.02583838 0.96154010 1.22601557 -0.00094147 -0.02833286 0.03234355 114 ASN BBB O +3717 C CB . ASN B 114 ? 1.01301551 0.96283227 1.18960893 -0.01085596 -0.06334467 0.03189688 114 ASN BBB CB +3718 C CG . ASN B 114 ? 1.00965834 0.95920837 1.16349256 -0.01612698 -0.07579400 0.02761031 114 ASN BBB CG +3719 O OD1 . ASN B 114 ? 0.97778189 0.92411178 1.12262130 -0.01783744 -0.07631708 0.02407159 114 ASN BBB OD1 +3720 N ND2 . ASN B 114 ? 0.98117065 0.93269080 1.12530589 -0.01886541 -0.08480999 0.02795027 114 ASN BBB ND2 +3721 N N . ASN B 115 ? 1.07500196 1.01186955 1.26936567 0.00136237 -0.02793195 0.03309291 115 ASN BBB N +3722 C CA . ASN B 115 ? 1.12776113 1.06021047 1.34665334 0.00488757 -0.01315688 0.03823070 115 ASN BBB CA +3723 C C . ASN B 115 ? 1.19689381 1.11470723 1.40061867 0.00841636 0.00353362 0.03286172 115 ASN BBB C +3724 O O . ASN B 115 ? 1.29810250 1.20939100 1.52105188 0.01088864 0.01782379 0.03656667 115 ASN BBB O +3725 C CB . ASN B 115 ? 1.17224085 1.10485041 1.39796150 0.00684876 -0.00933963 0.04109559 115 ASN BBB CB +3726 C CG . ASN B 115 ? 1.18708181 1.13314831 1.43205023 0.00329785 -0.02499037 0.04834006 115 ASN BBB CG +3727 O OD1 . ASN B 115 ? 1.16798186 1.12230194 1.42270136 -0.00129678 -0.03880426 0.05197911 115 ASN BBB OD1 +3728 N ND2 . ASN B 115 ? 1.18835878 1.13537025 1.43762076 0.00479935 -0.02327122 0.05069772 115 ASN BBB ND2 +3729 N N . ILE B 116 ? 1.23196304 1.14355993 1.40171742 0.00842102 0.00204068 0.02473463 116 ILE BBB N +3730 C CA . ILE B 116 ? 1.28760445 1.18458688 1.43928123 0.01058961 0.01480806 0.01999862 116 ILE BBB CA +3731 C C . ILE B 116 ? 1.25045300 1.14973962 1.40854788 0.00930246 0.01243208 0.02026908 116 ILE BBB C +3732 O O . ILE B 116 ? 1.24210322 1.13120687 1.40299499 0.01111120 0.02523408 0.02035982 116 ILE BBB O +3733 C CB . ILE B 116 ? 1.32296062 1.21228075 1.43791652 0.01077165 0.01307744 0.01263763 116 ILE BBB CB +3734 C CG1 . ILE B 116 ? 1.33335495 1.22099030 1.44184685 0.01142898 0.01404671 0.01223558 116 ILE BBB CG1 +3735 C CG2 . ILE B 116 ? 1.31420207 1.18668842 1.40860081 0.01205739 0.02472835 0.00869791 116 ILE BBB CG2 +3736 C CD1 . ILE B 116 ? 1.32306421 1.19915700 1.44192195 0.01368843 0.03073029 0.01494702 116 ILE BBB CD1 +3737 N N . VAL B 117 ? 1.22801852 1.13892138 1.38679671 0.00582340 -0.00319758 0.02019822 117 VAL BBB N +3738 C CA . VAL B 117 ? 1.24193549 1.15439928 1.40241110 0.00390948 -0.00674448 0.01943215 117 VAL BBB CA +3739 C C . VAL B 117 ? 1.26297057 1.18655753 1.45508742 0.00030684 -0.01536458 0.02665230 117 VAL BBB C +3740 O O . VAL B 117 ? 1.28740048 1.21958852 1.47902238 -0.00419124 -0.03051005 0.02758416 117 VAL BBB O +3741 C CB . VAL B 117 ? 1.23439145 1.14791870 1.36754489 0.00200783 -0.01663685 0.01317538 117 VAL BBB CB +3742 C CG1 . VAL B 117 ? 1.23749554 1.15142810 1.37152016 -0.00007711 -0.01936377 0.01208995 117 VAL BBB CG1 +3743 C CG2 . VAL B 117 ? 1.24700582 1.15059710 1.35207200 0.00494547 -0.01042414 0.00759543 117 VAL BBB CG2 +3744 N N . LYS B 118 ? 1.28604782 1.20789361 1.50518966 0.00179288 -0.00548772 0.03206699 118 LYS BBB N +3745 C CA . LYS B 118 ? 1.33012342 1.26215029 1.58307791 -0.00198500 -0.01377651 0.04012952 118 LYS BBB CA +3746 C C . LYS B 118 ? 1.39900577 1.33136165 1.64590216 -0.00528749 -0.01970135 0.03750547 118 LYS BBB C +3747 O O . LYS B 118 ? 1.42936361 1.36757731 1.66783071 -0.01065930 -0.03536582 0.03654015 118 LYS BBB O +3748 C CB . LYS B 118 ? 1.34494007 1.27554739 1.63375282 0.00110554 -0.00024658 0.04800596 118 LYS BBB CB +3749 C CG . LYS B 118 ? 1.34135115 1.25609529 1.62032354 0.00704186 0.02231449 0.04449353 118 LYS BBB CG +3750 C CD . LYS B 118 ? 1.33818829 1.25030220 1.64301515 0.01022844 0.03495627 0.05091303 118 LYS BBB CD +3751 C CE . LYS B 118 ? 1.31000090 1.22499883 1.60431170 0.01050120 0.02975062 0.05021302 118 LYS BBB CE +3752 N NZ . LYS B 118 ? 1.33028281 1.23093724 1.58454370 0.01303158 0.03874717 0.04106991 118 LYS BBB NZ +3753 N N . CYS B 119 ? 1.46364868 1.38782740 1.71269870 -0.00234478 -0.00632715 0.03608111 119 CYS BBB N +3754 C CA . CYS B 119 ? 1.50096321 1.42269945 1.73650253 -0.00430543 -0.00915758 0.03162968 119 CYS BBB CA +3755 C C . CYS B 119 ? 1.45863342 1.36673284 1.66825521 0.00057615 0.00533642 0.02498074 119 CYS BBB C +3756 O O . CYS B 119 ? 1.58590174 1.48950875 1.78880906 0.00044408 0.00822957 0.02232398 119 CYS BBB O +3757 C CB . CYS B 119 ? 1.59174407 1.51766753 1.85881269 -0.00708977 -0.01010148 0.03778175 119 CYS BBB CB +3758 S SG . CYS B 119 ? 1.77321887 1.68685269 2.05027151 -0.00158559 0.01266107 0.03792591 119 CYS BBB SG +3759 N N . GLN B 120 ? 1.33567810 1.23631382 1.52975214 0.00427705 0.01365794 0.02259934 120 GLN BBB N +3760 C CA . GLN B 120 ? 1.22875249 1.11410713 1.39689970 0.00782248 0.02644175 0.01736128 120 GLN BBB CA +3761 C C . GLN B 120 ? 1.10571492 0.99101704 1.24580073 0.00653458 0.01764672 0.01127645 120 GLN BBB C +3762 O O . GLN B 120 ? 1.04682541 0.93926334 1.17567575 0.00468539 0.00580309 0.00912105 120 GLN BBB O +3763 C CB . GLN B 120 ? 1.19156277 1.06793416 1.34699392 0.01054081 0.03501793 0.01625120 120 GLN BBB CB +3764 C CG . GLN B 120 ? 1.18110549 1.05455029 1.36426091 0.01243692 0.04745165 0.02224539 120 GLN BBB CG +3765 C CD . GLN B 120 ? 1.22248721 1.07879686 1.38663960 0.01514224 0.06219634 0.01976933 120 GLN BBB CD +3766 O OE1 . GLN B 120 ? 1.24737322 1.10518289 1.41492581 0.01563586 0.06246478 0.02115836 120 GLN BBB OE1 +3767 N NE2 . GLN B 120 ? 1.26085162 1.09904814 1.40287113 0.01635853 0.07454295 0.01610497 120 GLN BBB NE2 +3768 N N . LYS B 121 ? 1.03010213 0.90673929 1.16052437 0.00759861 0.02438612 0.00900445 121 LYS BBB N +3769 C CA . LYS B 121 ? 0.99669313 0.87143642 1.10208762 0.00711472 0.01855696 0.00400729 121 LYS BBB CA +3770 C C . LYS B 121 ? 0.93247372 0.79870880 1.01004457 0.00899510 0.02014151 0.00066130 121 LYS BBB C +3771 O O . LYS B 121 ? 0.99242401 0.85903525 1.05147791 0.00859787 0.01346667 -0.00253728 121 LYS BBB O +3772 C CB . LYS B 121 ? 0.99066108 0.85769987 1.09434509 0.00788178 0.02585678 0.00329426 121 LYS BBB CB +3773 C CG . LYS B 121 ? 1.02086592 0.89576995 1.15046787 0.00533630 0.02317283 0.00626409 121 LYS BBB CG +3774 C CD . LYS B 121 ? 1.04295135 0.91349208 1.16495681 0.00509099 0.02484101 0.00392354 121 LYS BBB CD +3775 C CE . LYS B 121 ? 1.06472397 0.91924882 1.17137098 0.00875007 0.03886852 0.00279141 121 LYS BBB CE +3776 N NZ . LYS B 121 ? 1.08868575 0.93963116 1.18574619 0.00858502 0.03888306 0.00056827 121 LYS BBB NZ +3777 N N . LEU B 122 ? 0.83298713 0.69066370 0.90835571 0.01070418 0.02922654 0.00175665 122 LEU BBB N +3778 C CA . LEU B 122 ? 0.77654552 0.62480873 0.82530200 0.01139238 0.02995940 -0.00101517 122 LEU BBB CA +3779 C C . LEU B 122 ? 0.72239155 0.55895919 0.74633634 0.01163781 0.03155898 -0.00355437 122 LEU BBB C +3780 O O . LEU B 122 ? 0.71692193 0.55954921 0.73998612 0.01111336 0.02478548 -0.00456274 122 LEU BBB O +3781 C CB . LEU B 122 ? 0.74748212 0.60815144 0.79311377 0.01011401 0.01658473 -0.00223803 122 LEU BBB CB +3782 C CG . LEU B 122 ? 0.76275992 0.62487209 0.81443119 0.01040290 0.01802769 -0.00072911 122 LEU BBB CG +3783 C CD1 . LEU B 122 ? 0.78615916 0.65512770 0.86917245 0.01044583 0.02167234 0.00407501 122 LEU BBB CD1 +3784 C CD2 . LEU B 122 ? 0.75149632 0.62396568 0.79630482 0.00915970 0.00530786 -0.00235531 122 LEU BBB CD2 +3785 N N . THR B 123 ? 0.72265238 0.54095334 0.72541213 0.01194477 0.04050381 -0.00426930 123 THR BBB N +3786 C CA . THR B 123 ? 0.72097474 0.52591145 0.69836092 0.01141803 0.04110318 -0.00554827 123 THR BBB CA +3787 C C . THR B 123 ? 0.68646199 0.50007153 0.65197670 0.01046792 0.02640245 -0.00685397 123 THR BBB C +3788 O O . THR B 123 ? 0.68621486 0.51032180 0.65576553 0.01007580 0.01871993 -0.00742980 123 THR BBB O +3789 C CB . THR B 123 ? 0.74970049 0.53009653 0.70324177 0.01050229 0.05306678 -0.00579489 123 THR BBB CB +3790 O OG1 . THR B 123 ? 0.74323142 0.52106678 0.68233973 0.00897760 0.04825211 -0.00686120 123 THR BBB OG1 +3791 C CG2 . THR B 123 ? 0.74985778 0.52046585 0.71737468 0.01172826 0.07019398 -0.00432134 123 THR BBB CG2 +3792 N N . ASP B 124 ? 0.68727672 0.49600530 0.63947427 0.01019060 0.02311368 -0.00679871 124 ASP BBB N +3793 C CA . ASP B 124 ? 0.68890488 0.50640899 0.63524961 0.00970359 0.01038246 -0.00702590 124 ASP BBB CA +3794 C C . ASP B 124 ? 0.68302381 0.49447799 0.61134338 0.00804206 0.00530945 -0.00693929 124 ASP BBB C +3795 O O . ASP B 124 ? 0.67260200 0.49558008 0.60432774 0.00787608 -0.00444794 -0.00722857 124 ASP BBB O +3796 C CB . ASP B 124 ? 0.69132018 0.50432879 0.63018346 0.00994293 0.00873081 -0.00584234 124 ASP BBB CB +3797 C CG . ASP B 124 ? 0.71530044 0.53697097 0.65187061 0.00976703 -0.00308551 -0.00508131 124 ASP BBB CG +3798 O OD1 . ASP B 124 ? 0.70808434 0.54502767 0.66004509 0.01035731 -0.00810296 -0.00643462 124 ASP BBB OD1 +3799 O OD2 . ASP B 124 ? 0.75441992 0.56637633 0.67385972 0.00862989 -0.00712489 -0.00270127 124 ASP BBB OD2 +3800 N N . ASP B 125 ? 0.69858110 0.49039564 0.60684448 0.00635515 0.01243856 -0.00656861 125 ASP BBB N +3801 C CA . ASP B 125 ? 0.71864188 0.50169396 0.60736364 0.00367975 0.00795621 -0.00654121 125 ASP BBB CA +3802 C C . ASP B 125 ? 0.63771796 0.43276417 0.54028112 0.00444631 0.00680827 -0.00805003 125 ASP BBB C +3803 O O . ASP B 125 ? 0.63570386 0.43572652 0.53330219 0.00324132 -0.00226795 -0.00813037 125 ASP BBB O +3804 C CB . ASP B 125 ? 0.80480254 0.56053132 0.66613227 0.00065008 0.01745066 -0.00631717 125 ASP BBB CB +3805 C CG . ASP B 125 ? 0.92349625 0.66443115 0.75980711 -0.00245655 0.01145687 -0.00380666 125 ASP BBB CG +3806 O OD1 . ASP B 125 ? 0.97237927 0.71293771 0.81207699 -0.00109591 0.01318086 -0.00248697 125 ASP BBB OD1 +3807 O OD2 . ASP B 125 ? 1.01496005 0.74460936 0.82880878 -0.00663125 0.00426138 -0.00269345 125 ASP BBB OD2 +3808 N N . HIS B 126 ? 0.58475369 0.38452810 0.50631380 0.00635755 0.01570296 -0.00855431 126 HIS BBB N +3809 C CA . HIS B 126 ? 0.55262053 0.36405382 0.49061549 0.00717613 0.01502874 -0.00897467 126 HIS BBB CA +3810 C C . HIS B 126 ? 0.50425178 0.33664429 0.45588809 0.00777267 0.00210569 -0.00929154 126 HIS BBB C +3811 O O . HIS B 126 ? 0.47650850 0.31518137 0.42761227 0.00723779 -0.00396043 -0.00983206 126 HIS BBB O +3812 C CB . HIS B 126 ? 0.55527705 0.36636519 0.51353985 0.00884834 0.02708578 -0.00781123 126 HIS BBB CB +3813 C CG . HIS B 126 ? 0.56444794 0.38171533 0.53833503 0.00946401 0.02977777 -0.00695807 126 HIS BBB CG +3814 N ND1 . HIS B 126 ? 0.57239532 0.39619738 0.54275632 0.00872336 0.02210666 -0.00776489 126 HIS BBB ND1 +3815 C CD2 . HIS B 126 ? 0.56803095 0.38586241 0.56370294 0.01086260 0.03983118 -0.00460978 126 HIS BBB CD2 +3816 C CE1 . HIS B 126 ? 0.56533718 0.39329737 0.55357528 0.00966795 0.02724489 -0.00606239 126 HIS BBB CE1 +3817 N NE2 . HIS B 126 ? 0.56856143 0.39314961 0.57335556 0.01098321 0.03791532 -0.00379231 126 HIS BBB NE2 +3818 N N . VAL B 127 ? 0.49083364 0.33257124 0.45385435 0.00859744 -0.00118925 -0.00912168 127 VAL BBB N +3819 C CA . VAL B 127 ? 0.48333317 0.34130472 0.45691919 0.00854162 -0.01127710 -0.00979601 127 VAL BBB CA +3820 C C . VAL B 127 ? 0.47099718 0.32900161 0.43077004 0.00795373 -0.01947602 -0.01006035 127 VAL BBB C +3821 O O . VAL B 127 ? 0.44770670 0.31543940 0.41182828 0.00769539 -0.02614028 -0.01070120 127 VAL BBB O +3822 C CB . VAL B 127 ? 0.48732904 0.35126758 0.47256821 0.00878144 -0.01160931 -0.00984491 127 VAL BBB CB +3823 C CG1 . VAL B 127 ? 0.47445846 0.34980270 0.46407634 0.00804703 -0.02047045 -0.01103400 127 VAL BBB CG1 +3824 C CG2 . VAL B 127 ? 0.50170511 0.36878791 0.50571734 0.00869691 -0.00612532 -0.00869788 127 VAL BBB CG2 +3825 N N . GLN B 128 ? 0.47847497 0.32474661 0.42217666 0.00744666 -0.01903307 -0.00894103 128 GLN BBB N +3826 C CA . GLN B 128 ? 0.47973356 0.32531250 0.41296613 0.00651444 -0.02760044 -0.00757639 128 GLN BBB CA +3827 C C . GLN B 128 ? 0.46238497 0.30725014 0.38876593 0.00508510 -0.03133447 -0.00787899 128 GLN BBB C +3828 O O . GLN B 128 ? 0.45651525 0.30987391 0.38642219 0.00495835 -0.03914018 -0.00742794 128 GLN BBB O +3829 C CB . GLN B 128 ? 0.52352810 0.35418332 0.44028223 0.00539669 -0.02642686 -0.00527369 128 GLN BBB CB +3830 C CG . GLN B 128 ? 0.56560647 0.39541811 0.47474241 0.00410206 -0.03659033 -0.00200795 128 GLN BBB CG +3831 C CD . GLN B 128 ? 0.61755705 0.43005282 0.50765347 0.00198253 -0.03629128 0.00105749 128 GLN BBB CD +3832 O OE1 . GLN B 128 ? 0.65242791 0.45522943 0.53727835 0.00229380 -0.02744930 0.00026154 128 GLN BBB OE1 +3833 N NE2 . GLN B 128 ? 0.65235472 0.46014369 0.53228968 -0.00056736 -0.04632716 0.00516552 128 GLN BBB NE2 +3834 N N . PHE B 129 ? 0.44498548 0.27899632 0.36250621 0.00402107 -0.02456959 -0.00864547 129 PHE BBB N +3835 C CA . PHE B 129 ? 0.44038194 0.27240986 0.35100466 0.00245432 -0.02690137 -0.00922466 129 PHE BBB CA +3836 C C . PHE B 129 ? 0.41320887 0.26213315 0.34267211 0.00413176 -0.02935088 -0.01047273 129 PHE BBB C +3837 O O . PHE B 129 ? 0.39979064 0.25428897 0.32856560 0.00345742 -0.03611670 -0.01053571 129 PHE BBB O +3838 C CB . PHE B 129 ? 0.45629740 0.26969615 0.35175326 0.00068851 -0.01680754 -0.00990622 129 PHE BBB CB +3839 C CG . PHE B 129 ? 0.46063069 0.26842508 0.34533277 -0.00163291 -0.01836511 -0.01067936 129 PHE BBB CG +3840 C CD1 . PHE B 129 ? 0.46472013 0.27291206 0.33910415 -0.00416284 -0.02971695 -0.00958418 129 PHE BBB CD1 +3841 C CD2 . PHE B 129 ? 0.45881575 0.26103592 0.34585851 -0.00133940 -0.00827885 -0.01201573 129 PHE BBB CD2 +3842 C CE1 . PHE B 129 ? 0.47073716 0.27347201 0.33529848 -0.00671908 -0.03138960 -0.01037763 129 PHE BBB CE1 +3843 C CE2 . PHE B 129 ? 0.46386385 0.25994456 0.34048152 -0.00361731 -0.00896851 -0.01293339 129 PHE BBB CE2 +3844 C CZ . PHE B 129 ? 0.47291481 0.26905268 0.33725566 -0.00649234 -0.02075764 -0.01239070 129 PHE BBB CZ +3845 N N . LEU B 130 ? 0.38800162 0.24432644 0.33416265 0.00582510 -0.02444515 -0.01096800 130 LEU BBB N +3846 C CA . LEU B 130 ? 0.36684307 0.23697746 0.32886454 0.00644116 -0.02754241 -0.01141314 130 LEU BBB CA +3847 C C . LEU B 130 ? 0.34499532 0.22606407 0.31058037 0.00640148 -0.03646994 -0.01193755 130 LEU BBB C +3848 O O . LEU B 130 ? 0.33438283 0.22139475 0.30127379 0.00605308 -0.04107394 -0.01236073 130 LEU BBB O +3849 C CB . LEU B 130 ? 0.36628252 0.24125485 0.34595394 0.00721960 -0.02251881 -0.01059768 130 LEU BBB CB +3850 C CG . LEU B 130 ? 0.37929273 0.24517526 0.36241394 0.00773683 -0.01186410 -0.00937721 130 LEU BBB CG +3851 C CD1 . LEU B 130 ? 0.37424952 0.24750456 0.38044748 0.00830091 -0.00882161 -0.00720334 130 LEU BBB CD1 +3852 C CD2 . LEU B 130 ? 0.38608778 0.24998516 0.36617255 0.00742604 -0.01079801 -0.00940850 130 LEU BBB CD2 +3853 N N . ILE B 131 ? 0.34302771 0.22548972 0.31007338 0.00677954 -0.03777508 -0.01186047 131 ILE BBB N +3854 C CA . ILE B 131 ? 0.33733082 0.22815138 0.30887276 0.00678463 -0.04357434 -0.01238918 131 ILE BBB CA +3855 C C . ILE B 131 ? 0.33780256 0.22708416 0.30162033 0.00666715 -0.04871137 -0.01119777 131 ILE BBB C +3856 O O . ILE B 131 ? 0.32876119 0.22484815 0.29735333 0.00668956 -0.05253399 -0.01153200 131 ILE BBB O +3857 C CB . ILE B 131 ? 0.33573633 0.22732487 0.31191576 0.00712281 -0.04215986 -0.01259618 131 ILE BBB CB +3858 C CG1 . ILE B 131 ? 0.33608326 0.22928761 0.32147551 0.00649472 -0.03828694 -0.01318899 131 ILE BBB CG1 +3859 C CG2 . ILE B 131 ? 0.33315253 0.23069048 0.31332332 0.00695607 -0.04574905 -0.01334366 131 ILE BBB CG2 +3860 C CD1 . ILE B 131 ? 0.33105594 0.23231429 0.32527071 0.00468541 -0.04161767 -0.01401655 131 ILE BBB CD1 +3861 N N . TYR B 132 ? 0.34417215 0.22337827 0.29578549 0.00598309 -0.04901030 -0.00942736 132 TYR BBB N +3862 C CA . TYR B 132 ? 0.34830686 0.22565731 0.29347527 0.00482665 -0.05571448 -0.00732281 132 TYR BBB CA +3863 C C . TYR B 132 ? 0.33452925 0.21729130 0.28218567 0.00438702 -0.05785007 -0.00857857 132 TYR BBB C +3864 O O . TYR B 132 ? 0.31993735 0.20850664 0.27253556 0.00437545 -0.06307182 -0.00754248 132 TYR BBB O +3865 C CB . TYR B 132 ? 0.37446475 0.23693013 0.30150345 0.00240787 -0.05666358 -0.00527450 132 TYR BBB CB +3866 C CG . TYR B 132 ? 0.38687050 0.24723461 0.30801356 0.00008729 -0.06582070 -0.00219017 132 TYR BBB CG +3867 C CD1 . TYR B 132 ? 0.39630678 0.26279944 0.32701626 0.00067636 -0.07237701 0.00139316 132 TYR BBB CD1 +3868 C CD2 . TYR B 132 ? 0.39932343 0.25170875 0.30753970 -0.00287234 -0.06783447 -0.00241827 132 TYR BBB CD2 +3869 C CE1 . TYR B 132 ? 0.40797824 0.27375305 0.33773491 -0.00164310 -0.08173954 0.00544977 132 TYR BBB CE1 +3870 C CE2 . TYR B 132 ? 0.41365477 0.26429525 0.31769115 -0.00575002 -0.07760892 0.00091574 132 TYR BBB CE2 +3871 C CZ . TYR B 132 ? 0.42398113 0.28195742 0.34001166 -0.00514307 -0.08514312 0.00524740 132 TYR BBB CZ +3872 O OH . TYR B 132 ? 0.45630282 0.31365249 0.37262520 -0.00814320 -0.09578265 0.00987062 132 TYR BBB OH +3873 N N . GLN B 133 ? 0.33656877 0.21674308 0.28200969 0.00412765 -0.05302284 -0.01034191 133 GLN BBB N +3874 C CA . GLN B 133 ? 0.33734733 0.22046956 0.28338933 0.00357416 -0.05423960 -0.01122578 133 GLN BBB CA +3875 C C . GLN B 133 ? 0.32451993 0.22045806 0.28410828 0.00471107 -0.05613626 -0.01230386 133 GLN BBB C +3876 O O . GLN B 133 ? 0.32274604 0.22292638 0.28382382 0.00440778 -0.05969968 -0.01237338 133 GLN BBB O +3877 C CB . GLN B 133 ? 0.34358484 0.21920563 0.28543073 0.00320262 -0.04699804 -0.01212675 133 GLN BBB CB +3878 C CG . GLN B 133 ? 0.36309266 0.22191367 0.28563589 0.00078619 -0.04476376 -0.01162629 133 GLN BBB CG +3879 C CD . GLN B 133 ? 0.37755632 0.22722024 0.29734936 0.00068979 -0.03459789 -0.01264719 133 GLN BBB CD +3880 O OE1 . GLN B 133 ? 0.38686472 0.23299886 0.30271983 -0.00034470 -0.03291208 -0.01334169 133 GLN BBB OE1 +3881 N NE2 . GLN B 133 ? 0.37780720 0.22354005 0.30165249 0.00191017 -0.02691604 -0.01248106 133 GLN BBB NE2 +3882 N N . ILE B 134 ? 0.32813591 0.22878437 0.29623151 0.00541830 -0.05385806 -0.01307698 134 ILE BBB N +3883 C CA . ILE B 134 ? 0.33269200 0.24185005 0.30894193 0.00520014 -0.05603300 -0.01411149 134 ILE BBB CA +3884 C C . ILE B 134 ? 0.33166057 0.24295059 0.30825764 0.00551652 -0.05916548 -0.01385119 134 ILE BBB C +3885 O O . ILE B 134 ? 0.32142556 0.23683175 0.30066603 0.00520460 -0.06082851 -0.01444999 134 ILE BBB O +3886 C CB . ILE B 134 ? 0.33195591 0.24348764 0.31486741 0.00455844 -0.05425125 -0.01475611 134 ILE BBB CB +3887 C CG1 . ILE B 134 ? 0.33930480 0.24991453 0.32737982 0.00434357 -0.05106091 -0.01378256 134 ILE BBB CG1 +3888 C CG2 . ILE B 134 ? 0.33302563 0.24943483 0.31886426 0.00298495 -0.05698022 -0.01594086 134 ILE BBB CG2 +3889 C CD1 . ILE B 134 ? 0.34633854 0.25873250 0.34245104 0.00318117 -0.05027508 -0.01352361 134 ILE BBB CD1 +3890 N N . LEU B 135 ? 0.33632565 0.24432003 0.31160387 0.00616893 -0.05935728 -0.01244836 135 LEU BBB N +3891 C CA . LEU B 135 ? 0.34006512 0.25025958 0.32046735 0.00682146 -0.06121173 -0.01109255 135 LEU BBB CA +3892 C C . LEU B 135 ? 0.33962482 0.25035310 0.31959432 0.00651238 -0.06588642 -0.00897989 135 LEU BBB C +3893 O O . LEU B 135 ? 0.33961076 0.25444889 0.32695550 0.00693415 -0.06652778 -0.00850004 135 LEU BBB O +3894 C CB . LEU B 135 ? 0.34426677 0.25082690 0.32531503 0.00759920 -0.06055749 -0.00907373 135 LEU BBB CB +3895 C CG . LEU B 135 ? 0.34262443 0.24911636 0.32640681 0.00776917 -0.05580788 -0.01113807 135 LEU BBB CG +3896 C CD1 . LEU B 135 ? 0.35376352 0.25572026 0.33694071 0.00865507 -0.05497420 -0.00886312 135 LEU BBB CD1 +3897 C CD2 . LEU B 135 ? 0.34198254 0.25140700 0.33189583 0.00749583 -0.05335628 -0.01288097 135 LEU BBB CD2 +3898 N N . ARG B 136 ? 0.35221583 0.25724012 0.32286352 0.00533008 -0.06851609 -0.00774407 136 ARG BBB N +3899 C CA . ARG B 136 ? 0.36921149 0.27294177 0.33700216 0.00388596 -0.07390585 -0.00578029 136 ARG BBB CA +3900 C C . ARG B 136 ? 0.35724795 0.26693219 0.32935959 0.00415398 -0.07291926 -0.00798485 136 ARG BBB C +3901 O O . ARG B 136 ? 0.35478932 0.26788828 0.33277148 0.00397930 -0.07613643 -0.00652480 136 ARG BBB O +3902 C CB . ARG B 136 ? 0.39466864 0.28736794 0.34661204 0.00151919 -0.07506339 -0.00522969 136 ARG BBB CB +3903 C CG . ARG B 136 ? 0.42570364 0.31338301 0.37053859 -0.00150957 -0.08217311 -0.00268509 136 ARG BBB CG +3904 C CD . ARG B 136 ? 0.46226633 0.33482844 0.38657558 -0.00475596 -0.08130571 -0.00305243 136 ARG BBB CD +3905 N NE . ARG B 136 ? 0.49254748 0.35703027 0.40596560 -0.00915717 -0.08923613 -0.00047020 136 ARG BBB NE +3906 C CZ . ARG B 136 ? 0.53106594 0.39279574 0.43862873 -0.01109064 -0.08939578 -0.00213575 136 ARG BBB CZ +3907 N NH1 . ARG B 136 ? 0.56032395 0.42896947 0.47502542 -0.00834369 -0.08248840 -0.00579278 136 ARG BBB NH1 +3908 N NH2 . ARG B 136 ? 0.55675781 0.40848926 0.45154470 -0.01623601 -0.09725178 0.00031820 136 ARG BBB NH2 +3909 N N . GLY B 137 ? 0.35275573 0.26352492 0.32326329 0.00445647 -0.06862428 -0.01086171 137 GLY BBB N +3910 C CA . GLY B 137 ? 0.34007320 0.25596958 0.31424171 0.00449973 -0.06787249 -0.01249465 137 GLY BBB CA +3911 C C . GLY B 137 ? 0.32684875 0.24782863 0.30880213 0.00509156 -0.06698310 -0.01313640 137 GLY BBB C +3912 O O . GLY B 137 ? 0.31854558 0.24221784 0.30331808 0.00498672 -0.06766255 -0.01327117 137 GLY BBB O +3913 N N . LEU B 138 ? 0.32528350 0.24590266 0.30957192 0.00542523 -0.06444737 -0.01372740 138 LEU BBB N +3914 C CA . LEU B 138 ? 0.32882085 0.25045180 0.31740081 0.00530327 -0.06159461 -0.01483419 138 LEU BBB CA +3915 C C . LEU B 138 ? 0.32804635 0.25054523 0.32455525 0.00652158 -0.06181921 -0.01245717 138 LEU BBB C +3916 O O . LEU B 138 ? 0.32716495 0.25013077 0.32737941 0.00647417 -0.05914022 -0.01304528 138 LEU BBB O +3917 C CB . LEU B 138 ? 0.33370107 0.25274950 0.32172486 0.00482135 -0.05834164 -0.01609823 138 LEU BBB CB +3918 C CG . LEU B 138 ? 0.33748829 0.25601149 0.32104251 0.00264412 -0.05828372 -0.01805214 138 LEU BBB CG +3919 C CD1 . LEU B 138 ? 0.34423652 0.25946662 0.32735187 0.00166900 -0.05562486 -0.01911495 138 LEU BBB CD1 +3920 C CD2 . LEU B 138 ? 0.33283758 0.25126275 0.31310380 0.00039576 -0.05875043 -0.01941438 138 LEU BBB CD2 +3921 N N . LYS B 139 ? 0.33953613 0.26145917 0.33919472 0.00728349 -0.06513193 -0.00916218 139 LYS BBB N +3922 C CA . LYS B 139 ? 0.34548590 0.26912406 0.35666358 0.00811696 -0.06692715 -0.00527572 139 LYS BBB CA +3923 C C . LYS B 139 ? 0.34889165 0.27522588 0.36245999 0.00762147 -0.06858180 -0.00523089 139 LYS BBB C +3924 O O . LYS B 139 ? 0.34999847 0.27794576 0.37423491 0.00847061 -0.06533296 -0.00421801 139 LYS BBB O +3925 C CB . LYS B 139 ? 0.35241842 0.27426577 0.36444750 0.00768694 -0.07355630 -0.00061052 139 LYS BBB CB +3926 C CG . LYS B 139 ? 0.36051166 0.28499377 0.38911700 0.00826863 -0.07666633 0.00510580 139 LYS BBB CG +3927 C CD . LYS B 139 ? 0.37365979 0.29569641 0.40162918 0.00626367 -0.08662498 0.01082079 139 LYS BBB CD +3928 C CE . LYS B 139 ? 0.38555324 0.31163603 0.43491805 0.00663434 -0.09060469 0.01779695 139 LYS BBB CE +3929 N NZ . LYS B 139 ? 0.40493947 0.32754546 0.45275953 0.00337892 -0.10291678 0.02453420 139 LYS BBB NZ +3930 N N . TYR B 140 ? 0.35162139 0.27738625 0.35563028 0.00626974 -0.07250018 -0.00625566 140 TYR BBB N +3931 C CA . TYR B 140 ? 0.35442883 0.28224832 0.35934204 0.00559353 -0.07425614 -0.00639039 140 TYR BBB CA +3932 C C . TYR B 140 ? 0.35067514 0.28012741 0.35724485 0.00616812 -0.06831080 -0.00931822 140 TYR BBB C +3933 O O . TYR B 140 ? 0.35406911 0.28503370 0.36909270 0.00663685 -0.06653371 -0.00830934 140 TYR BBB O +3934 C CB . TYR B 140 ? 0.35378277 0.27867419 0.34641731 0.00398981 -0.07724995 -0.00765052 140 TYR BBB CB +3935 C CG . TYR B 140 ? 0.35665828 0.28279898 0.34914896 0.00305381 -0.07907788 -0.00783945 140 TYR BBB CG +3936 C CD1 . TYR B 140 ? 0.36719859 0.29240254 0.36260438 0.00137476 -0.08512274 -0.00465612 140 TYR BBB CD1 +3937 C CD2 . TYR B 140 ? 0.35399580 0.28194016 0.34390396 0.00340492 -0.07552487 -0.01064856 140 TYR BBB CD2 +3938 C CE1 . TYR B 140 ? 0.37160999 0.29749656 0.36684984 0.00022719 -0.08671648 -0.00495210 140 TYR BBB CE1 +3939 C CE2 . TYR B 140 ? 0.35968131 0.28852415 0.34963289 0.00268640 -0.07671177 -0.01075875 140 TYR BBB CE2 +3940 C CZ . TYR B 140 ? 0.37690371 0.30468878 0.36936492 0.00119094 -0.08185089 -0.00825419 140 TYR BBB CZ +3941 O OH . TYR B 140 ? 0.40111837 0.32946885 0.39384836 0.00023673 -0.08288360 -0.00848430 140 TYR BBB OH +3942 N N . ILE B 141 ? 0.35144386 0.27949333 0.34978902 0.00564672 -0.06545319 -0.01247793 141 ILE BBB N +3943 C CA . ILE B 141 ? 0.35684565 0.28398269 0.35204959 0.00478431 -0.06158285 -0.01494713 141 ILE BBB CA +3944 C C . ILE B 141 ? 0.36281043 0.28674105 0.36324722 0.00511150 -0.05543769 -0.01519009 141 ILE BBB C +3945 O O . ILE B 141 ? 0.36905473 0.29114875 0.37016821 0.00473158 -0.05187612 -0.01584624 141 ILE BBB O +3946 C CB . ILE B 141 ? 0.36458358 0.29031986 0.35141283 0.00324700 -0.06169935 -0.01693828 141 ILE BBB CB +3947 C CG1 . ILE B 141 ? 0.36587846 0.29385030 0.34995762 0.00310429 -0.06519678 -0.01644821 141 ILE BBB CG1 +3948 C CG2 . ILE B 141 ? 0.38095069 0.30282077 0.36213925 0.00102407 -0.05867694 -0.01889771 141 ILE BBB CG2 +3949 C CD1 . ILE B 141 ? 0.37447101 0.30192074 0.35607627 0.00221784 -0.06551898 -0.01675208 141 ILE BBB CD1 +3950 N N . HIS B 142 ? 0.35806662 0.28001368 0.36194190 0.00578427 -0.05301679 -0.01464704 142 HIS BBB N +3951 C CA . HIS B 142 ? 0.37169632 0.28873250 0.38131464 0.00619507 -0.04508831 -0.01478344 142 HIS BBB CA +3952 C C . HIS B 142 ? 0.38828301 0.30778793 0.41367102 0.00815088 -0.04346190 -0.01120840 142 HIS BBB C +3953 O O . HIS B 142 ? 0.38649473 0.30096573 0.41634572 0.00832446 -0.03504300 -0.01168796 142 HIS BBB O +3954 C CB . HIS B 142 ? 0.36390936 0.27844030 0.37516624 0.00667453 -0.04274121 -0.01456199 142 HIS BBB CB +3955 C CG . HIS B 142 ? 0.35804147 0.26851895 0.35556811 0.00412538 -0.04254175 -0.01814222 142 HIS BBB CG +3956 N ND1 . HIS B 142 ? 0.36031961 0.26855236 0.35732588 0.00409774 -0.04111598 -0.01847268 142 HIS BBB ND1 +3957 C CD2 . HIS B 142 ? 0.35483688 0.26323861 0.34028319 0.00120060 -0.04439921 -0.02077921 142 HIS BBB CD2 +3958 C CE1 . HIS B 142 ? 0.36410022 0.26913792 0.34942758 0.00104042 -0.04222370 -0.02136860 142 HIS BBB CE1 +3959 N NE2 . HIS B 142 ? 0.35288304 0.25806701 0.33152470 -0.00088517 -0.04471393 -0.02242959 142 HIS BBB NE2 +3960 N N . SER B 143 ? 0.41506767 0.34085652 0.44848007 0.00907231 -0.05128411 -0.00739415 143 SER BBB N +3961 C CA . SER B 143 ? 0.43965778 0.36876175 0.49054846 0.01025248 -0.05217156 -0.00279848 143 SER BBB CA +3962 C C . SER B 143 ? 0.46992373 0.39856279 0.52056646 0.00984943 -0.04883449 -0.00437288 143 SER BBB C +3963 O O . SER B 143 ? 0.52140141 0.45127672 0.58838975 0.01094607 -0.04600327 -0.00106877 143 SER BBB O +3964 C CB . SER B 143 ? 0.42357558 0.35724926 0.47839651 0.00964448 -0.06321013 0.00151184 143 SER BBB CB +3965 O OG . SER B 143 ? 0.40611598 0.34086362 0.45004779 0.00802008 -0.06822663 -0.00044662 143 SER BBB OG +3966 N N . ALA B 144 ? 0.48273191 0.40972972 0.51674259 0.00827435 -0.04938592 -0.00865954 144 ALA BBB N +3967 C CA . ALA B 144 ? 0.49534529 0.42082337 0.52667296 0.00765688 -0.04617044 -0.01022950 144 ALA BBB CA +3968 C C . ALA B 144 ? 0.52112103 0.43720064 0.54264420 0.00641156 -0.03638668 -0.01379784 144 ALA BBB C +3969 O O . ALA B 144 ? 0.53635377 0.44873089 0.54816020 0.00486849 -0.03438663 -0.01594261 144 ALA BBB O +3970 C CB . ALA B 144 ? 0.48482293 0.41338310 0.50492638 0.00638973 -0.05303437 -0.01172717 144 ALA BBB CB +3971 N N . ASP B 145 ? 0.54432619 0.45493326 0.56668353 0.00653100 -0.03032782 -0.01433592 145 ASP BBB N +3972 C CA . ASP B 145 ? 0.54991698 0.44788027 0.55995357 0.00426281 -0.02026024 -0.01792681 145 ASP BBB CA +3973 C C . ASP B 145 ? 0.52121878 0.41507950 0.50908077 0.00043296 -0.02441931 -0.02150027 145 ASP BBB C +3974 O O . ASP B 145 ? 0.52111846 0.40478489 0.49601322 -0.00243213 -0.01917422 -0.02378762 145 ASP BBB O +3975 C CB . ASP B 145 ? 0.59225029 0.48350635 0.61023086 0.00499051 -0.00945539 -0.01728418 145 ASP BBB CB +3976 C CG . ASP B 145 ? 0.65281594 0.54440755 0.69390714 0.00814448 -0.00207310 -0.01341073 145 ASP BBB CG +3977 O OD1 . ASP B 145 ? 0.78131914 0.66691452 0.82123554 0.00798916 0.00352820 -0.01422346 145 ASP BBB OD1 +3978 O OD2 . ASP B 145 ? 0.67260414 0.57029438 0.73408186 0.01055667 -0.00201871 -0.00913414 145 ASP BBB OD2 +3979 N N . ILE B 146 ? 0.48157907 0.38226092 0.46567160 0.00009332 -0.03358753 -0.02139550 146 ILE BBB N +3980 C CA . ILE B 146 ? 0.47723666 0.37567014 0.44548720 -0.00345925 -0.03875492 -0.02326184 146 ILE BBB CA +3981 C C . ILE B 146 ? 0.48000553 0.37626415 0.44355687 -0.00495083 -0.03997612 -0.02431536 146 ILE BBB C +3982 O O . ILE B 146 ? 0.44462276 0.34617618 0.41826808 -0.00221009 -0.04075533 -0.02297561 146 ILE BBB O +3983 C CB . ILE B 146 ? 0.46760893 0.37605035 0.43906885 -0.00230604 -0.04728569 -0.02152555 146 ILE BBB CB +3984 C CG1 . ILE B 146 ? 0.47321352 0.38225335 0.44663396 -0.00173011 -0.04601796 -0.02091772 146 ILE BBB CG1 +3985 C CG2 . ILE B 146 ? 0.45972186 0.36860240 0.42194638 -0.00512454 -0.05348165 -0.02175902 146 ILE BBB CG2 +3986 C CD1 . ILE B 146 ? 0.49388000 0.39261416 0.45289218 -0.00539476 -0.04241584 -0.02263175 146 ILE BBB CD1 +3987 N N . ILE B 147 ? 0.50394166 0.39163780 0.45172337 -0.00982584 -0.04079308 -0.02631920 147 ILE BBB N +3988 C CA . ILE B 147 ? 0.54471087 0.43022364 0.48769873 -0.01211864 -0.04313885 -0.02717822 147 ILE BBB CA +3989 C C . ILE B 147 ? 0.59002101 0.47866544 0.52723086 -0.01536426 -0.05265327 -0.02597826 147 ILE BBB C +3990 O O . ILE B 147 ? 0.64495498 0.52775550 0.57096398 -0.01942977 -0.05516779 -0.02593147 147 ILE BBB O +3991 C CB . ILE B 147 ? 0.56792033 0.43772292 0.49768931 -0.01626259 -0.03528360 -0.03022285 147 ILE BBB CB +3992 C CG1 . ILE B 147 ? 0.57721347 0.44130087 0.51366353 -0.01343064 -0.02340174 -0.03086583 147 ILE BBB CG1 +3993 C CG2 . ILE B 147 ? 0.57781875 0.44667485 0.50603169 -0.01792133 -0.03732576 -0.03093719 147 ILE BBB CG2 +3994 C CD1 . ILE B 147 ? 0.60729474 0.45251453 0.52873260 -0.01786121 -0.01304829 -0.03426294 147 ILE BBB CD1 +3995 N N . HIS B 148 ? 0.60475284 0.50140059 0.55002606 -0.01390168 -0.05754230 -0.02451219 148 HIS BBB N +3996 C CA . HIS B 148 ? 0.60528052 0.50651801 0.55144513 -0.01608104 -0.06572149 -0.02215248 148 HIS BBB CA +3997 C C . HIS B 148 ? 0.64208889 0.53360951 0.57496297 -0.02319700 -0.06953598 -0.02247750 148 HIS BBB C +3998 O O . HIS B 148 ? 0.69893098 0.58667952 0.62377965 -0.02720468 -0.07423128 -0.02106469 148 HIS BBB O +3999 C CB . HIS B 148 ? 0.56533003 0.47572011 0.52431607 -0.01233969 -0.06742521 -0.02049787 148 HIS BBB CB +4000 C CG . HIS B 148 ? 0.55022186 0.46613833 0.51549649 -0.01333014 -0.07361161 -0.01728231 148 HIS BBB CG +4001 N ND1 . HIS B 148 ? 0.54319519 0.45652235 0.50611925 -0.01843316 -0.07936827 -0.01548262 148 HIS BBB ND1 +4002 C CD2 . HIS B 148 ? 0.53097582 0.45395237 0.50603348 -0.01012991 -0.07449093 -0.01504084 148 HIS BBB CD2 +4003 C CE1 . HIS B 148 ? 0.53631604 0.45653448 0.51087511 -0.01770924 -0.08347692 -0.01157444 148 HIS BBB CE1 +4004 N NE2 . HIS B 148 ? 0.52843773 0.45387068 0.50974101 -0.01252630 -0.07952985 -0.01163874 148 HIS BBB NE2 +4005 N N . ARG B 149 ? 0.65365660 0.54056591 0.58376306 -0.02529746 -0.06842099 -0.02389654 149 ARG BBB N +4006 C CA . ARG B 149 ? 0.70945179 0.58369219 0.62367582 -0.03314865 -0.07127727 -0.02492267 149 ARG BBB CA +4007 C C . ARG B 149 ? 0.69797963 0.57654983 0.61728460 -0.03715891 -0.08204799 -0.02108773 149 ARG BBB C +4008 O O . ARG B 149 ? 0.65870762 0.52768201 0.56717730 -0.04399673 -0.08581596 -0.02147546 149 ARG BBB O +4009 C CB . ARG B 149 ? 0.79186392 0.65282047 0.68687773 -0.03845859 -0.07060581 -0.02610816 149 ARG BBB CB +4010 C CG . ARG B 149 ? 0.85574210 0.70952410 0.74592942 -0.03548746 -0.05846648 -0.02961201 149 ARG BBB CG +4011 C CD . ARG B 149 ? 0.90361428 0.74458355 0.77588147 -0.04005203 -0.05700630 -0.03035479 149 ARG BBB CD +4012 N NE . ARG B 149 ? 0.93219316 0.77188832 0.80880469 -0.03508118 -0.04580463 -0.03213762 149 ARG BBB NE +4013 C CZ . ARG B 149 ? 0.98569542 0.80878568 0.84967619 -0.03709377 -0.03399147 -0.03549326 149 ARG BBB CZ +4014 N NH1 . ARG B 149 ? 1.00264001 0.80625725 0.84378564 -0.04481197 -0.03151750 -0.03822218 149 ARG BBB NH1 +4015 N NH2 . ARG B 149 ? 0.99759042 0.82246751 0.87220645 -0.03170848 -0.02417675 -0.03586794 149 ARG BBB NH2 +4016 N N . ASP B 150 ? 0.73789245 0.62953866 0.67386067 -0.03350371 -0.08672929 -0.01706938 150 ASP BBB N +4017 C CA . ASP B 150 ? 0.80945659 0.70604444 0.75552094 -0.03679832 -0.09609668 -0.01217876 150 ASP BBB CA +4018 C C . ASP B 150 ? 0.73433369 0.64223868 0.70050853 -0.03071698 -0.09329244 -0.01068781 150 ASP BBB C +4019 O O . ASP B 150 ? 0.75022304 0.66487741 0.73142225 -0.03107259 -0.09844833 -0.00586790 150 ASP BBB O +4020 C CB . ASP B 150 ? 0.94116580 0.84062523 0.88982272 -0.03909905 -0.10395536 -0.00736986 150 ASP BBB CB +4021 C CG . ASP B 150 ? 1.11007738 0.99631757 1.03628492 -0.04570305 -0.10697294 -0.00838663 150 ASP BBB CG +4022 O OD1 . ASP B 150 ? 1.28737640 1.16157377 1.19837666 -0.05378870 -0.11200482 -0.00866824 150 ASP BBB OD1 +4023 O OD2 . ASP B 150 ? 1.18972301 1.07626414 1.11238575 -0.04322846 -0.10406639 -0.00892048 150 ASP BBB OD2 +4024 N N . LEU B 151 ? 0.64497423 0.55350512 0.61142516 -0.02557741 -0.08481990 -0.01437213 151 LEU BBB N +4025 C CA . LEU B 151 ? 0.59716642 0.51343715 0.57787502 -0.01982788 -0.08093196 -0.01344082 151 LEU BBB CA +4026 C C . LEU B 151 ? 0.55447763 0.47219065 0.54503298 -0.02201698 -0.08382635 -0.01099469 151 LEU BBB C +4027 O O . LEU B 151 ? 0.54029721 0.45240232 0.52493078 -0.02530563 -0.08398765 -0.01281242 151 LEU BBB O +4028 C CB . LEU B 151 ? 0.59607983 0.51033980 0.57228947 -0.01557562 -0.07322484 -0.01721288 151 LEU BBB CB +4029 C CG . LEU B 151 ? 0.59035492 0.50983083 0.57551479 -0.00984460 -0.06918281 -0.01649175 151 LEU BBB CG +4030 C CD1 . LEU B 151 ? 0.59497875 0.51878983 0.58360595 -0.00736650 -0.06969149 -0.01490332 151 LEU BBB CD1 +4031 C CD2 . LEU B 151 ? 0.58910882 0.50585169 0.57037228 -0.00698114 -0.06393224 -0.01890649 151 LEU BBB CD2 +4032 N N . LYS B 152 ? 0.52485430 0.44946596 0.53160524 -0.02028838 -0.08536941 -0.00662156 152 LYS BBB N +4033 C CA . LYS B 152 ? 0.52310312 0.45005244 0.54408240 -0.02209401 -0.08775296 -0.00307962 152 LYS BBB CA +4034 C C . LYS B 152 ? 0.49561390 0.42811811 0.53303409 -0.01655958 -0.08181848 -0.00037376 152 LYS BBB C +4035 O O . LYS B 152 ? 0.49910152 0.43284470 0.53453124 -0.01274658 -0.07793193 -0.00110707 152 LYS BBB O +4036 C CB . LYS B 152 ? 0.55780721 0.48449910 0.58232701 -0.02930806 -0.09894936 0.00162400 152 LYS BBB CB +4037 C CG . LYS B 152 ? 0.57953143 0.51105863 0.61189812 -0.02932034 -0.10352787 0.00633017 152 LYS BBB CG +4038 C CD . LYS B 152 ? 0.61315739 0.54412597 0.65019590 -0.03714147 -0.11646968 0.01247285 152 LYS BBB CD +4039 C CE . LYS B 152 ? 0.64966828 0.57005805 0.66116869 -0.04407812 -0.12286650 0.00972743 152 LYS BBB CE +4040 N NZ . LYS B 152 ? 0.64496619 0.56404716 0.64484710 -0.04158040 -0.11994761 0.00749058 152 LYS BBB NZ +4041 N N . PRO B 153 ? 0.47199807 0.40634954 0.52521938 -0.01620447 -0.07992510 0.00266512 153 PRO BBB N +4042 C CA . PRO B 153 ? 0.48078483 0.41691133 0.54780215 -0.01113974 -0.07153373 0.00488339 153 PRO BBB CA +4043 C C . PRO B 153 ? 0.49661767 0.43677083 0.57522720 -0.00994624 -0.07186896 0.00921667 153 PRO BBB C +4044 O O . PRO B 153 ? 0.52070153 0.45898053 0.60164869 -0.00550162 -0.06307606 0.00891877 153 PRO BBB O +4045 C CB . PRO B 153 ? 0.47880998 0.41580147 0.56292230 -0.01240501 -0.07061440 0.00828172 153 PRO BBB CB +4046 C CG . PRO B 153 ? 0.47945958 0.41334021 0.55152720 -0.01662708 -0.07581654 0.00505685 153 PRO BBB CG +4047 C CD . PRO B 153 ? 0.48207489 0.41499877 0.53953326 -0.02075179 -0.08427886 0.00373722 153 PRO BBB CD +4048 N N . SER B 154 ? 0.49812901 0.44219846 0.58223474 -0.01439468 -0.08196694 0.01331452 154 SER BBB N +4049 C CA . SER B 154 ? 0.48587531 0.43422860 0.58273315 -0.01359082 -0.08327093 0.01835375 154 SER BBB CA +4050 C C . SER B 154 ? 0.48172188 0.42829442 0.56156224 -0.01131862 -0.08126217 0.01422647 154 SER BBB C +4051 O O . SER B 154 ? 0.47457582 0.42365256 0.56272644 -0.00970023 -0.08008578 0.01734493 154 SER BBB O +4052 C CB . SER B 154 ? 0.49768764 0.45019266 0.60636312 -0.01978517 -0.09624598 0.02523883 154 SER BBB CB +4053 O OG . SER B 154 ? 0.51174200 0.46037477 0.59838343 -0.02483762 -0.10520912 0.02228011 154 SER BBB OG +4054 N N . ASN B 155 ? 0.49000758 0.43228275 0.54811037 -0.01128516 -0.08069691 0.00775653 155 ASN BBB N +4055 C CA . ASN B 155 ? 0.47400764 0.41462737 0.51774037 -0.00914040 -0.07854154 0.00398718 155 ASN BBB CA +4056 C C . ASN B 155 ? 0.43431413 0.37164119 0.47333476 -0.00416865 -0.06889062 0.00057902 155 ASN BBB C +4057 O O . ASN B 155 ? 0.41477379 0.35034519 0.44240791 -0.00255817 -0.06729061 -0.00248450 155 ASN BBB O +4058 C CB . ASN B 155 ? 0.51507884 0.45198208 0.54003900 -0.01197254 -0.08254141 -0.00029567 155 ASN BBB CB +4059 C CG . ASN B 155 ? 0.54896355 0.48512769 0.56976533 -0.01747715 -0.09165496 0.00214673 155 ASN BBB CG +4060 O OD1 . ASN B 155 ? 0.60859859 0.54778057 0.63548332 -0.01778358 -0.09474743 0.00582057 155 ASN BBB OD1 +4061 N ND2 . ASN B 155 ? 0.58538830 0.51575315 0.59379733 -0.02226964 -0.09567850 0.00009957 155 ASN BBB ND2 +4062 N N . LEU B 156 ? 0.44319117 0.37847215 0.49024418 -0.00232671 -0.06278628 0.00142693 156 LEU BBB N +4063 C CA . LEU B 156 ? 0.46131808 0.39017862 0.49992663 0.00110571 -0.05423782 -0.00159366 156 LEU BBB CA +4064 C C . LEU B 156 ? 0.47266218 0.39830020 0.52324891 0.00327516 -0.04576095 0.00144237 156 LEU BBB C +4065 O O . LEU B 156 ? 0.51352680 0.43968433 0.57945734 0.00325346 -0.04275237 0.00476256 156 LEU BBB O +4066 C CB . LEU B 156 ? 0.46508801 0.39064199 0.49844936 0.00110278 -0.05261285 -0.00384005 156 LEU BBB CB +4067 C CG . LEU B 156 ? 0.46523273 0.39213800 0.48847774 -0.00101123 -0.05862952 -0.00669357 156 LEU BBB CG +4068 C CD1 . LEU B 156 ? 0.47692284 0.40039003 0.49790883 -0.00072862 -0.05588956 -0.00819273 156 LEU BBB CD1 +4069 C CD2 . LEU B 156 ? 0.46127963 0.38701910 0.47121143 -0.00001908 -0.05958295 -0.00965586 156 LEU BBB CD2 +4070 N N . ALA B 157 ? 0.46804553 0.38923523 0.51197588 0.00492617 -0.04109647 0.00036845 157 ALA BBB N +4071 C CA . ALA B 157 ? 0.47049129 0.38487926 0.52228713 0.00683889 -0.03039880 0.00246399 157 ALA BBB CA +4072 C C . ALA B 157 ? 0.48900688 0.39032215 0.52510750 0.00782130 -0.02170107 -0.00093981 157 ALA BBB C +4073 O O . ALA B 157 ? 0.50016087 0.39800483 0.51728791 0.00720722 -0.02509154 -0.00474276 157 ALA BBB O +4074 C CB . ALA B 157 ? 0.46609616 0.38040298 0.51701748 0.00732203 -0.02957969 0.00296105 157 ALA BBB CB +4075 N N . VAL B 158 ? 0.52246630 0.41558215 0.56691933 0.00905056 -0.01040167 0.00100956 158 VAL BBB N +4076 C CA . VAL B 158 ? 0.55323255 0.43082675 0.58051968 0.00926946 -0.00130996 -0.00187161 158 VAL BBB CA +4077 C C . VAL B 158 ? 0.57596737 0.43917048 0.60354936 0.01013472 0.01346818 -0.00095404 158 VAL BBB C +4078 O O . VAL B 158 ? 0.57814467 0.44485980 0.62926328 0.01156721 0.01935027 0.00345429 158 VAL BBB O +4079 C CB . VAL B 158 ? 0.55003655 0.42813647 0.58344203 0.00949519 -0.00018010 -0.00118952 158 VAL BBB CB +4080 C CG1 . VAL B 158 ? 0.55798841 0.41958189 0.56947505 0.00919599 0.00707378 -0.00425936 158 VAL BBB CG1 +4081 C CG2 . VAL B 158 ? 0.54992533 0.44167852 0.58641374 0.00831331 -0.01330775 -0.00161517 158 VAL BBB CG2 +4082 N N . ASN B 159 ? 0.63012314 0.47585374 0.63109577 0.00874693 0.01930262 -0.00474772 159 ASN BBB N +4083 C CA . ASN B 159 ? 0.66459721 0.49058306 0.65720534 0.00843127 0.03498510 -0.00519320 159 ASN BBB CA +4084 C C . ASN B 159 ? 0.67731071 0.49004680 0.67321134 0.00925815 0.04912035 -0.00410501 159 ASN BBB C +4085 O O . ASN B 159 ? 0.64471757 0.46222976 0.64433563 0.00970435 0.04567280 -0.00372532 159 ASN BBB O +4086 C CB . ASN B 159 ? 0.69142962 0.49898928 0.64840698 0.00494258 0.03533318 -0.00975414 159 ASN BBB CB +4087 C CG . ASN B 159 ? 0.71061623 0.52017522 0.65959060 0.00348988 0.02949820 -0.01117329 159 ASN BBB CG +4088 O OD1 . ASN B 159 ? 0.77946424 0.60150778 0.74854350 0.00542892 0.02822550 -0.00887905 159 ASN BBB OD1 +4089 N ND2 . ASN B 159 ? 0.74133372 0.53737426 0.66082305 -0.00036673 0.02588121 -0.01445562 159 ASN BBB ND2 +4090 N N . GLU B 160 ? 0.71702892 0.51023638 0.70806557 0.00909086 0.06621387 -0.00412646 160 GLU BBB N +4091 C CA . GLU B 160 ? 0.76573312 0.53789413 0.74871004 0.00886257 0.08273765 -0.00450956 160 GLU BBB CA +4092 C C . GLU B 160 ? 0.75336272 0.51003712 0.69912475 0.00524839 0.07887471 -0.00896342 160 GLU BBB C +4093 O O . GLU B 160 ? 0.75661743 0.49875695 0.69458908 0.00492106 0.08880111 -0.00921258 160 GLU BBB O +4094 C CB . GLU B 160 ? 0.84898478 0.60006082 0.83075684 0.00883303 0.10326545 -0.00411826 160 GLU BBB CB +4095 C CG . GLU B 160 ? 0.90944582 0.64342642 0.85826552 0.00487413 0.10395180 -0.00860404 160 GLU BBB CG +4096 C CD . GLU B 160 ? 0.95230156 0.70083827 0.91529900 0.00591562 0.09731350 -0.00730969 160 GLU BBB CD +4097 O OE1 . GLU B 160 ? 0.92482895 0.69911110 0.90350115 0.00739700 0.07979903 -0.00569384 160 GLU BBB OE1 +4098 O OE2 . GLU B 160 ? 1.03351688 0.76597261 0.99065995 0.00500831 0.11055209 -0.00799906 160 GLU BBB OE2 +4099 N N . ASP B 161 ? 0.74827135 0.50769252 0.67252600 0.00241364 0.06449205 -0.01177148 161 ASP BBB N +4100 C CA . ASP B 161 ? 0.76795661 0.51446027 0.65949011 -0.00149887 0.05782580 -0.01453344 161 ASP BBB CA +4101 C C . ASP B 161 ? 0.71359593 0.48169291 0.61347049 -0.00029111 0.04044632 -0.01380181 161 ASP BBB C +4102 O O . ASP B 161 ? 0.70915604 0.47200578 0.58708787 -0.00322914 0.03107440 -0.01500391 161 ASP BBB O +4103 C CB . ASP B 161 ? 0.80732262 0.53915119 0.66870898 -0.00642871 0.05376424 -0.01731343 161 ASP BBB CB +4104 C CG . ASP B 161 ? 0.86933452 0.57889026 0.72041202 -0.00823642 0.07077964 -0.01863794 161 ASP BBB CG +4105 O OD1 . ASP B 161 ? 0.91816604 0.63862294 0.78980243 -0.00572339 0.07319605 -0.01752868 161 ASP BBB OD1 +4106 O OD2 . ASP B 161 ? 0.92134762 0.60130072 0.74305981 -0.01241018 0.08212923 -0.02063673 161 ASP BBB OD2 +4107 N N . SER B 162 ? 0.66852850 0.45967585 0.59992588 0.00351356 0.03605112 -0.01140734 162 SER BBB N +4108 C CA . SER B 162 ? 0.62583071 0.43569249 0.56616175 0.00452549 0.02208748 -0.01093954 162 SER BBB CA +4109 C C . SER B 162 ? 0.60633266 0.42574212 0.53802937 0.00309388 0.00753163 -0.01222992 162 SER BBB C +4110 O O . SER B 162 ? 0.63326055 0.46349949 0.56654894 0.00331691 -0.00289768 -0.01224003 162 SER BBB O +4111 C CB . SER B 162 ? 0.62208164 0.42341149 0.55074579 0.00388145 0.02317710 -0.01132273 162 SER BBB CB +4112 O OG . SER B 162 ? 0.64113593 0.42945793 0.57414377 0.00482223 0.03865476 -0.01036742 162 SER BBB OG +4113 N N . GLU B 163 ? 0.59896618 0.41372249 0.52261001 0.00164054 0.00776373 -0.01316192 163 GLU BBB N +4114 C CA . GLU B 163 ? 0.58780664 0.41315553 0.50841022 0.00065396 -0.00502868 -0.01386992 163 GLU BBB CA +4115 C C . GLU B 163 ? 0.54048747 0.38745722 0.48725519 0.00349930 -0.01015135 -0.01237424 163 GLU BBB C +4116 O O . GLU B 163 ? 0.52479148 0.37498540 0.48827565 0.00515312 -0.00354938 -0.01061860 163 GLU BBB O +4117 C CB . GLU B 163 ? 0.63167107 0.44315487 0.53398329 -0.00240879 -0.00270965 -0.01537122 163 GLU BBB CB +4118 C CG . GLU B 163 ? 0.70084155 0.48658019 0.57295454 -0.00673527 0.00250139 -0.01668529 163 GLU BBB CG +4119 C CD . GLU B 163 ? 0.77431393 0.54137164 0.62380481 -0.01119856 0.00589167 -0.01848984 163 GLU BBB CD +4120 O OE1 . GLU B 163 ? 0.83164275 0.58467013 0.65494263 -0.01637311 -0.00091518 -0.01900746 163 GLU BBB OE1 +4121 O OE2 . GLU B 163 ? 0.80594182 0.57127607 0.66372788 -0.00999214 0.01520033 -0.01897312 163 GLU BBB OE2 +4122 N N . LEU B 164 ? 0.50669003 0.36695683 0.45675915 0.00366999 -0.02166806 -0.01258295 164 LEU BBB N +4123 C CA . LEU B 164 ? 0.47930485 0.35687393 0.44931874 0.00525473 -0.02705231 -0.01136896 164 LEU BBB CA +4124 C C . LEU B 164 ? 0.46803570 0.35411909 0.43747205 0.00474586 -0.03525690 -0.01203023 164 LEU BBB C +4125 O O . LEU B 164 ? 0.47945079 0.36278063 0.43651044 0.00354570 -0.04018454 -0.01321037 164 LEU BBB O +4126 C CB . LEU B 164 ? 0.47459975 0.35735822 0.44806772 0.00563239 -0.03079264 -0.01137648 164 LEU BBB CB +4127 C CG . LEU B 164 ? 0.46869957 0.36594278 0.45670885 0.00579880 -0.03746755 -0.01071663 164 LEU BBB CG +4128 C CD1 . LEU B 164 ? 0.46112186 0.36002702 0.45452762 0.00586941 -0.03726071 -0.01046555 164 LEU BBB CD1 +4129 C CD2 . LEU B 164 ? 0.46301064 0.36623052 0.44564992 0.00517885 -0.04545873 -0.01208917 164 LEU BBB CD2 +4130 N N . LYS B 165 ? 0.46241257 0.35869789 0.44640410 0.00540449 -0.03713399 -0.01062371 165 LYS BBB N +4131 C CA . LYS B 165 ? 0.46078587 0.36499095 0.44511014 0.00496030 -0.04411381 -0.01111804 165 LYS BBB CA +4132 C C . LYS B 165 ? 0.44559520 0.36073059 0.44129300 0.00466488 -0.04965147 -0.01004398 165 LYS BBB C +4133 O O . LYS B 165 ? 0.43967122 0.35761607 0.44716555 0.00456977 -0.04842503 -0.00782244 165 LYS BBB O +4134 C CB . LYS B 165 ? 0.48148927 0.38377568 0.46757734 0.00506429 -0.04089572 -0.01038700 165 LYS BBB CB +4135 C CG . LYS B 165 ? 0.51234615 0.40219468 0.48186198 0.00388845 -0.03749611 -0.01225089 165 LYS BBB CG +4136 C CD . LYS B 165 ? 0.53440785 0.42223305 0.50434774 0.00365535 -0.03475695 -0.01207345 165 LYS BBB CD +4137 C CE . LYS B 165 ? 0.56586659 0.43847787 0.51617235 0.00119906 -0.03166883 -0.01417782 165 LYS BBB CE +4138 N NZ . LYS B 165 ? 0.57003415 0.44469619 0.51049387 -0.00069332 -0.04121077 -0.01537848 165 LYS BBB NZ +4139 N N . ILE B 166 ? 0.44129238 0.36099097 0.43279412 0.00398879 -0.05554695 -0.01141710 166 ILE BBB N +4140 C CA . ILE B 166 ? 0.44072843 0.36701539 0.43742052 0.00258565 -0.06041520 -0.01098370 166 ILE BBB CA +4141 C C . ILE B 166 ? 0.44867069 0.37881717 0.44996908 0.00190815 -0.06266188 -0.00932156 166 ILE BBB C +4142 O O . ILE B 166 ? 0.43145546 0.36088681 0.42808697 0.00256261 -0.06243493 -0.01022028 166 ILE BBB O +4143 C CB . ILE B 166 ? 0.43477580 0.36125875 0.42417297 0.00220533 -0.06309766 -0.01328830 166 ILE BBB CB +4144 C CG1 . ILE B 166 ? 0.43730330 0.36023229 0.42372355 0.00293600 -0.06122812 -0.01411131 166 ILE BBB CG1 +4145 C CG2 . ILE B 166 ? 0.44106475 0.37034038 0.43109253 -0.00013492 -0.06667721 -0.01346419 166 ILE BBB CG2 +4146 C CD1 . ILE B 166 ? 0.44552985 0.36817151 0.42793083 0.00318825 -0.06264266 -0.01534697 166 ILE BBB CD1 +4147 N N . LEU B 167 ? 0.49387160 0.42781401 0.50456941 0.00016105 -0.06565557 -0.00641281 167 LEU BBB N +4148 C CA . LEU B 167 ? 0.53423512 0.47170326 0.55073762 -0.00091115 -0.06883267 -0.00353641 167 LEU BBB CA +4149 C C . LEU B 167 ? 0.61420643 0.55253273 0.62366760 -0.00419253 -0.07538388 -0.00404706 167 LEU BBB C +4150 O O . LEU B 167 ? 0.62709361 0.56278807 0.62779355 -0.00536285 -0.07604024 -0.00694104 167 LEU BBB O +4151 C CB . LEU B 167 ? 0.51190299 0.45207667 0.54548270 -0.00136553 -0.06874496 0.00164205 167 LEU BBB CB +4152 C CG . LEU B 167 ? 0.51529735 0.45185098 0.55619389 0.00141341 -0.06001917 0.00224463 167 LEU BBB CG +4153 C CD1 . LEU B 167 ? 0.51598531 0.45584533 0.57785642 0.00076061 -0.05989041 0.00808585 167 LEU BBB CD1 +4154 C CD2 . LEU B 167 ? 0.53290009 0.46502608 0.57022220 0.00374654 -0.05338319 0.00123244 167 LEU BBB CD2 +4155 N N . ASP B 168 ? 0.71815050 0.65859896 0.73087221 -0.00583326 -0.07936636 -0.00100878 168 ASP BBB N +4156 C CA . ASP B 168 ? 0.79688102 0.73583436 0.80345714 -0.01050595 -0.08655208 0.00033242 168 ASP BBB CA +4157 C C . ASP B 168 ? 0.85993701 0.79324585 0.85178572 -0.01237530 -0.08610123 -0.00423693 168 ASP BBB C +4158 O O . ASP B 168 ? 0.91323966 0.84448379 0.90423417 -0.01472479 -0.08785026 -0.00443294 168 ASP BBB O +4159 C CB . ASP B 168 ? 0.83728397 0.77869892 0.85616124 -0.01393396 -0.09307767 0.00620552 168 ASP BBB CB +4160 C CG . ASP B 168 ? 0.94441783 0.88309360 0.95703852 -0.01987290 -0.10257332 0.00956255 168 ASP BBB CG +4161 O OD1 . ASP B 168 ? 0.99681342 0.92976308 0.99235773 -0.02152940 -0.10267738 0.00626243 168 ASP BBB OD1 +4162 O OD2 . ASP B 168 ? 0.98097849 0.92235732 1.00618649 -0.02316851 -0.10988341 0.01602400 168 ASP BBB OD2 +4163 N N . PHE B 169 ? 0.89324504 0.82357395 0.87490308 -0.01145784 -0.08317637 -0.00753733 169 PHE BBB N +4164 C CA . PHE B 169 ? 0.93830621 0.86213595 0.90791076 -0.01286551 -0.08060890 -0.01145499 169 PHE BBB CA +4165 C C . PHE B 169 ? 1.05097771 0.96703887 1.00906312 -0.01925696 -0.08549795 -0.01077083 169 PHE BBB C +4166 O O . PHE B 169 ? 1.09762990 1.01489449 1.05953050 -0.02270646 -0.09259757 -0.00668172 169 PHE BBB O +4167 C CB . PHE B 169 ? 0.90791279 0.83097810 0.87413657 -0.01002688 -0.07563809 -0.01396518 169 PHE BBB CB +4168 C CG . PHE B 169 ? 0.85971326 0.78874779 0.83487004 -0.00548430 -0.07338727 -0.01368966 169 PHE BBB CG +4169 C CD1 . PHE B 169 ? 0.83723736 0.76741892 0.81599605 -0.00309665 -0.07109879 -0.01460986 169 PHE BBB CD1 +4170 C CD2 . PHE B 169 ? 0.85347342 0.78528923 0.83171141 -0.00428586 -0.07377236 -0.01232443 169 PHE BBB CD2 +4171 C CE1 . PHE B 169 ? 0.83648497 0.76873964 0.81910467 -0.00033383 -0.06960943 -0.01430531 169 PHE BBB CE1 +4172 C CE2 . PHE B 169 ? 0.86021543 0.79464179 0.84345758 -0.00126298 -0.07161310 -0.01236402 169 PHE BBB CE2 +4173 C CZ . PHE B 169 ? 0.85844761 0.79225069 0.84261173 0.00033211 -0.06975850 -0.01339068 169 PHE BBB CZ +4174 N N . GLY B 170 ? 1.11293221 1.01960444 1.05690074 -0.02135953 -0.08157645 -0.01434355 170 GLY BBB N +4175 C CA . GLY B 170 ? 1.16949034 1.06417584 1.09677148 -0.02860419 -0.08509906 -0.01450064 170 GLY BBB CA +4176 C C . GLY B 170 ? 1.21405447 1.10447598 1.13287640 -0.03199983 -0.08940286 -0.01209904 170 GLY BBB C +4177 O O . GLY B 170 ? 1.23259234 1.12096584 1.14758480 -0.02978200 -0.08393618 -0.01383146 170 GLY BBB O +4178 N N . LEU B 171 ? 1.27198434 1.16124523 1.18945277 -0.03752647 -0.09972050 -0.00740351 171 LEU BBB N +4179 C CA . LEU B 171 ? 1.31917715 1.20023751 1.22344828 -0.04304844 -0.10556831 -0.00457753 171 LEU BBB CA +4180 C C . LEU B 171 ? 1.36789942 1.23036504 1.24678779 -0.05243519 -0.10882772 -0.00597359 171 LEU BBB C +4181 O O . LEU B 171 ? 1.37778139 1.22713447 1.23699975 -0.05770712 -0.11024844 -0.00566716 171 LEU BBB O +4182 C CB . LEU B 171 ? 1.32595277 1.21702516 1.24643016 -0.04373684 -0.11608421 0.00300946 171 LEU BBB CB +4183 C CG . LEU B 171 ? 1.37104762 1.27680457 1.31328642 -0.03567149 -0.11222847 0.00466226 171 LEU BBB CG +4184 C CD1 . LEU B 171 ? 1.38242674 1.29193759 1.33294642 -0.03757523 -0.12050889 0.01191346 171 LEU BBB CD1 +4185 C CD2 . LEU B 171 ? 1.33437467 1.24001086 1.27252841 -0.03016933 -0.10151068 -0.00082466 171 LEU BBB CD2 +4282 N N . ALA B 184 ? 1.26399219 1.16321683 1.30328107 -0.09614480 -0.19097584 0.03672025 184 ALA BBB N +4283 C CA . ALA B 184 ? 1.24495423 1.15442014 1.29872966 -0.08304802 -0.17253143 0.03166191 184 ALA BBB CA +4284 C C . ALA B 184 ? 1.20402634 1.11088800 1.23708212 -0.07557054 -0.15975031 0.02345662 184 ALA BBB C +4285 O O . ALA B 184 ? 1.12421274 1.03548884 1.16082084 -0.06638916 -0.14547966 0.01816256 184 ALA BBB O +4286 C CB . ALA B 184 ? 1.23598826 1.16184711 1.33032179 -0.07682919 -0.17134489 0.04016305 184 ALA BBB CB +4287 N N . THR B 185 ? 1.19414759 1.09334552 1.20617938 -0.07983879 -0.16528027 0.02299844 185 THR BBB N +4288 C CA . THR B 185 ? 1.19470739 1.09061074 1.18780386 -0.07379302 -0.15410452 0.01582843 185 THR BBB CA +4289 C C . THR B 185 ? 1.12752295 1.01151896 1.09637547 -0.07381674 -0.14421673 0.00638963 185 THR BBB C +4290 O O . THR B 185 ? 1.19551003 1.08211577 1.16191351 -0.06537150 -0.13112083 0.00075616 185 THR BBB O +4291 C CB . THR B 185 ? 1.27949834 1.16804254 1.25518250 -0.07935367 -0.16237237 0.01793181 185 THR BBB CB +4292 O OG1 . THR B 185 ? 1.31555665 1.21431637 1.31527603 -0.08076830 -0.17354833 0.02812145 185 THR BBB OG1 +4293 C CG2 . THR B 185 ? 1.26969552 1.15740502 1.23236096 -0.07223793 -0.15068655 0.01186401 185 THR BBB CG2 +4294 N N . ARG B 186 ? 0.99337715 0.86369842 0.94530916 -0.08379208 -0.15088683 0.00531166 186 ARG BBB N +4295 C CA . ARG B 186 ? 0.92745709 0.78219897 0.85248119 -0.08591397 -0.14194053 -0.00324870 186 ARG BBB CA +4296 C C . ARG B 186 ? 0.80105484 0.66191459 0.73833293 -0.07852378 -0.13031766 -0.00718653 186 ARG BBB C +4297 O O . ARG B 186 ? 0.79421765 0.64474118 0.71458334 -0.07789136 -0.12032886 -0.01398575 186 ARG BBB O +4298 C CB . ARG B 186 ? 1.02640176 0.86224496 0.92801428 -0.10017974 -0.15319888 -0.00278330 186 ARG BBB CB +4299 C CG . ARG B 186 ? 1.07698607 0.91530645 0.99322939 -0.10501233 -0.16075727 0.00069272 186 ARG BBB CG +4300 C CD . ARG B 186 ? 1.13920379 0.95939350 1.03399765 -0.12088718 -0.17636777 0.00334324 186 ARG BBB CD +4301 N NE . ARG B 186 ? 1.20090556 0.99765384 1.05476260 -0.12742949 -0.17236237 -0.00317211 186 ARG BBB NE +4302 C CZ . ARG B 186 ? 1.24430132 1.02670574 1.07502317 -0.13768676 -0.18388294 -0.00028769 186 ARG BBB CZ +4303 N NH1 . ARG B 186 ? 1.25645447 1.04330707 1.09887946 -0.14543769 -0.20366409 0.00965571 186 ARG BBB NH1 +4304 N NH2 . ARG B 186 ? 1.27749789 1.03952646 1.07311881 -0.14076515 -0.17544219 -0.00694210 186 ARG BBB NH2 +4305 N N . TRP B 187 ? 0.69357079 0.57008660 0.66042352 -0.07300981 -0.13087575 -0.00254068 187 TRP BBB N +4306 C CA . TRP B 187 ? 0.64155197 0.52310109 0.62081444 -0.06706943 -0.12153003 -0.00497437 187 TRP BBB CA +4307 C C . TRP B 187 ? 0.59646761 0.47940409 0.57030511 -0.05751206 -0.10678019 -0.01102185 187 TRP BBB C +4308 O O . TRP B 187 ? 0.57879585 0.46105689 0.55458683 -0.05398845 -0.09864003 -0.01421135 187 TRP BBB O +4309 C CB . TRP B 187 ? 0.63107479 0.52745366 0.64288366 -0.06317369 -0.12410973 0.00190479 187 TRP BBB CB +4310 C CG . TRP B 187 ? 0.64702022 0.54355752 0.67136526 -0.07214542 -0.13810012 0.00888875 187 TRP BBB CG +4311 C CD1 . TRP B 187 ? 0.66421270 0.54804736 0.67122436 -0.08400433 -0.14951858 0.00927777 187 TRP BBB CD1 +4312 C CD2 . TRP B 187 ? 0.64347947 0.55265838 0.70173991 -0.07049274 -0.14232139 0.01725202 187 TRP BBB CD2 +4313 N NE1 . TRP B 187 ? 0.68111515 0.57000923 0.70986414 -0.09017053 -0.16242991 0.01780497 187 TRP BBB NE1 +4314 C CE2 . TRP B 187 ? 0.65689886 0.56207478 0.71946305 -0.08163450 -0.15773480 0.02307427 187 TRP BBB CE2 +4315 C CE3 . TRP B 187 ? 0.62845254 0.55023122 0.71348727 -0.06113801 -0.13390619 0.02054959 187 TRP BBB CE3 +4316 C CZ2 . TRP B 187 ? 0.65074652 0.56640226 0.74790025 -0.08305711 -0.16528694 0.03285627 187 TRP BBB CZ2 +4317 C CZ3 . TRP B 187 ? 0.62705928 0.55757987 0.74459970 -0.06222625 -0.13916937 0.02949067 187 TRP BBB CZ3 +4318 C CH2 . TRP B 187 ? 0.63818198 0.56679225 0.76385283 -0.07276059 -0.15484966 0.03594713 187 TRP BBB CH2 +4319 N N . TYR B 188 ? 0.57389641 0.45891398 0.54232764 -0.05358934 -0.10408032 -0.01188671 188 TYR BBB N +4320 C CA . TYR B 188 ? 0.55352765 0.44203216 0.52156222 -0.04461618 -0.09237037 -0.01575272 188 TYR BBB CA +4321 C C . TYR B 188 ? 0.55867684 0.43641043 0.50487721 -0.04603239 -0.08781772 -0.02045694 188 TYR BBB C +4322 O O . TYR B 188 ? 0.53148049 0.41161922 0.47767645 -0.03946208 -0.07942806 -0.02288644 188 TYR BBB O +4323 C CB . TYR B 188 ? 0.52568954 0.42697358 0.51091033 -0.03795655 -0.09195200 -0.01205106 188 TYR BBB CB +4324 C CG . TYR B 188 ? 0.51480961 0.42470616 0.52263302 -0.03641985 -0.09395672 -0.00714871 188 TYR BBB CG +4325 C CD1 . TYR B 188 ? 0.50679529 0.41952747 0.52362072 -0.03091170 -0.08582393 -0.00824119 188 TYR BBB CD1 +4326 C CD2 . TYR B 188 ? 0.52214205 0.43631706 0.54323268 -0.04079363 -0.10369617 -0.00081331 188 TYR BBB CD2 +4327 C CE1 . TYR B 188 ? 0.49822378 0.41687292 0.53574181 -0.02946077 -0.08551904 -0.00385944 188 TYR BBB CE1 +4328 C CE2 . TYR B 188 ? 0.50928026 0.43096825 0.55477750 -0.03916598 -0.10398176 0.00434550 188 TYR BBB CE2 +4329 C CZ . TYR B 188 ? 0.50682169 0.43021277 0.56007361 -0.03338412 -0.09399631 0.00246206 188 TYR BBB CZ +4330 O OH . TYR B 188 ? 0.50887454 0.43778840 0.58602703 -0.03160168 -0.09202927 0.00734736 188 TYR BBB OH +4331 N N . ARG B 189 ? 0.58666539 0.45105979 0.51411438 -0.05519319 -0.09323758 -0.02138988 189 ARG BBB N +4332 C CA . ARG B 189 ? 0.63595051 0.48731756 0.54131263 -0.05773863 -0.08854975 -0.02532147 189 ARG BBB CA +4333 C C . ARG B 189 ? 0.63237274 0.47091109 0.52493203 -0.05842561 -0.07768644 -0.03099860 189 ARG BBB C +4334 O O . ARG B 189 ? 0.64022779 0.47279626 0.52995312 -0.06287169 -0.07887335 -0.03191333 189 ARG BBB O +4335 C CB . ARG B 189 ? 0.71463078 0.55493009 0.60302222 -0.06820539 -0.09974024 -0.02311055 189 ARG BBB CB +4336 C CG . ARG B 189 ? 0.78543329 0.61275923 0.65176713 -0.07042536 -0.09513962 -0.02613812 189 ARG BBB CG +4337 C CD . ARG B 189 ? 0.86267138 0.68650782 0.72022414 -0.07725349 -0.10750172 -0.02166357 189 ARG BBB CD +4338 N NE . ARG B 189 ? 0.92422664 0.74438852 0.77208447 -0.07448260 -0.10136869 -0.02342879 189 ARG BBB NE +4339 C CZ . ARG B 189 ? 0.93137705 0.76612073 0.79494584 -0.06778198 -0.10234710 -0.02041825 189 ARG BBB CZ +4340 N NH1 . ARG B 189 ? 0.92343825 0.77619028 0.81205875 -0.06355461 -0.10908198 -0.01525447 189 ARG BBB NH1 +4341 N NH2 . ARG B 189 ? 0.94209790 0.77217424 0.79636669 -0.06544308 -0.09549513 -0.02261539 189 ARG BBB NH2 +4342 N N . ALA B 190 ? 0.63253915 0.46665385 0.51903033 -0.05407917 -0.06674842 -0.03436939 190 ALA BBB N +4343 C CA . ALA B 190 ? 0.62859678 0.45157105 0.50770736 -0.05321800 -0.05426705 -0.03892767 190 ALA BBB CA +4344 C C . ALA B 190 ? 0.66588891 0.46531653 0.51722556 -0.06416851 -0.05344941 -0.04245295 190 ALA BBB C +4345 O O . ALA B 190 ? 0.67412174 0.46351394 0.50802732 -0.07085611 -0.05881222 -0.04220474 190 ALA BBB O +4346 C CB . ALA B 190 ? 0.60310781 0.42858556 0.48749614 -0.04582684 -0.04369137 -0.04004828 190 ALA BBB CB +4347 N N . PRO B 191 ? 0.69882751 0.48707655 0.54337806 -0.06705987 -0.04701269 -0.04571905 191 PRO BBB N +4348 C CA . PRO B 191 ? 0.73909891 0.50166297 0.55392861 -0.07866927 -0.04573697 -0.04954030 191 PRO BBB CA +4349 C C . PRO B 191 ? 0.77637756 0.51893252 0.56723189 -0.08234403 -0.03649680 -0.05303713 191 PRO BBB C +4350 O O . PRO B 191 ? 0.78435218 0.50699973 0.54720378 -0.09347787 -0.04152022 -0.05433413 191 PRO BBB O +4351 C CB . PRO B 191 ? 0.75021577 0.50643456 0.56726164 -0.07736570 -0.03497637 -0.05289577 191 PRO BBB CB +4352 C CG . PRO B 191 ? 0.72718084 0.50796056 0.57491899 -0.06815989 -0.03866540 -0.04912255 191 PRO BBB CG +4353 C CD . PRO B 191 ? 0.69272244 0.49093395 0.55624539 -0.06000249 -0.04096175 -0.04573894 191 PRO BBB CD +4354 N N . GLU B 192 ? 0.79159218 0.53865463 0.59366107 -0.07335745 -0.02324596 -0.05404155 192 GLU BBB N +4355 C CA . GLU B 192 ? 0.83611387 0.56316686 0.61894190 -0.07569962 -0.01044166 -0.05751609 192 GLU BBB CA +4356 C C . GLU B 192 ? 0.85189819 0.57660592 0.62172306 -0.07979058 -0.01918673 -0.05571436 192 GLU BBB C +4357 O O . GLU B 192 ? 0.88439584 0.58708400 0.63009453 -0.08510619 -0.01078769 -0.05876318 192 GLU BBB O +4358 C CB . GLU B 192 ? 0.82055509 0.55516028 0.62454355 -0.06473289 0.00510854 -0.05760683 192 GLU BBB CB +4359 C CG . GLU B 192 ? 0.79914355 0.56101269 0.63134682 -0.05467403 -0.00133528 -0.05278366 192 GLU BBB CG +4360 C CD . GLU B 192 ? 0.77826405 0.56144065 0.63676429 -0.04727550 -0.00597302 -0.04974366 192 GLU BBB CD +4361 O OE1 . GLU B 192 ? 0.77021372 0.55368245 0.62624502 -0.05099770 -0.01257828 -0.04993284 192 GLU BBB OE1 +4362 O OE2 . GLU B 192 ? 0.79896957 0.59747338 0.67967266 -0.03831671 -0.00339274 -0.04690814 192 GLU BBB OE2 +4363 N N . ILE B 193 ? 0.87281960 0.61871457 0.65843576 -0.07727665 -0.03466262 -0.05067190 193 ILE BBB N +4364 C CA . ILE B 193 ? 0.95032334 0.69466043 0.72501200 -0.08145681 -0.04427701 -0.04812484 193 ILE BBB CA +4365 C C . ILE B 193 ? 1.00708246 0.74303359 0.76485729 -0.09322961 -0.06097347 -0.04574003 193 ILE BBB C +4366 O O . ILE B 193 ? 1.11064637 0.83236700 0.84561944 -0.10149045 -0.06735518 -0.04483442 193 ILE BBB O +4367 C CB . ILE B 193 ? 0.95687759 0.72756648 0.75925493 -0.07149704 -0.04931409 -0.04366453 193 ILE BBB CB +4368 C CG1 . ILE B 193 ? 0.96620405 0.75977576 0.79491580 -0.06650557 -0.05893668 -0.03973437 193 ILE BBB CG1 +4369 C CG2 . ILE B 193 ? 0.95763135 0.73223120 0.77185917 -0.06232625 -0.03442003 -0.04544488 193 ILE BBB CG2 +4370 C CD1 . ILE B 193 ? 0.97985625 0.79536504 0.83138961 -0.05830090 -0.06368949 -0.03559830 193 ILE BBB CD1 +4371 N N . MET B 194 ? 0.99677598 0.74071103 0.76583457 -0.09447403 -0.06845254 -0.04417850 194 MET BBB N +4372 C CA . MET B 194 ? 1.08107865 0.81527424 0.83535326 -0.10670820 -0.08418689 -0.04156670 194 MET BBB CA +4373 C C . MET B 194 ? 1.09881556 0.79840553 0.81193143 -0.11954078 -0.07960545 -0.04661880 194 MET BBB C +4374 O O . MET B 194 ? 1.09424686 0.77884585 0.78413451 -0.13169280 -0.09283141 -0.04426599 194 MET BBB O +4375 C CB . MET B 194 ? 1.12360537 0.87044102 0.89804649 -0.10551581 -0.08980998 -0.03971954 194 MET BBB CB +4376 C CG . MET B 194 ? 1.15732121 0.92581087 0.95694602 -0.10432069 -0.10652151 -0.03192287 194 MET BBB CG +4377 S SD . MET B 194 ? 1.30296266 1.07509816 1.11473811 -0.10959144 -0.11622745 -0.02932332 194 MET BBB SD +4378 C CE . MET B 194 ? 1.27594316 1.04411745 1.08868217 -0.10275367 -0.09663792 -0.03681781 194 MET BBB CE +4379 N N . LEU B 195 ? 1.10554862 0.79148173 0.80991471 -0.11725347 -0.06093488 -0.05309713 195 LEU BBB N +4380 C CA . LEU B 195 ? 1.13390577 0.78444862 0.79917443 -0.12912470 -0.05296595 -0.05882117 195 LEU BBB CA +4381 C C . LEU B 195 ? 1.19546282 0.82545573 0.83831781 -0.12952305 -0.03747143 -0.06283546 195 LEU BBB C +4382 O O . LEU B 195 ? 1.25893295 0.85534251 0.86542666 -0.13964581 -0.02808728 -0.06800686 195 LEU BBB O +4383 C CB . LEU B 195 ? 1.12271106 0.77006018 0.79466105 -0.12638463 -0.04057439 -0.06310140 195 LEU BBB CB +4384 C CG . LEU B 195 ? 1.11178541 0.77490544 0.80239749 -0.12725720 -0.05396280 -0.05983884 195 LEU BBB CG +4385 C CD1 . LEU B 195 ? 1.11258090 0.77337754 0.81142610 -0.12293844 -0.03957423 -0.06408975 195 LEU BBB CD1 +4386 C CD2 . LEU B 195 ? 1.15251303 0.79872823 0.81749797 -0.14342833 -0.07203467 -0.05784751 195 LEU BBB CD2 +4387 N N . ASN B 196 ? 1.20650446 0.85504651 0.87037188 -0.11892538 -0.03404406 -0.06051937 196 ASN BBB N +4388 C CA . ASN B 196 ? 1.28821027 0.92046368 0.93607789 -0.11822043 -0.01971502 -0.06337567 196 ASN BBB CA +4389 C C . ASN B 196 ? 1.32671833 0.93644011 0.96324176 -0.11764520 0.00447147 -0.06994459 196 ASN BBB C +4390 O O . ASN B 196 ? 1.36871696 0.94344246 0.96690047 -0.12844783 0.01332919 -0.07457168 196 ASN BBB O +4391 C CB . ASN B 196 ? 1.36826563 0.97728479 0.97890455 -0.13118464 -0.02938569 -0.06259036 196 ASN BBB CB +4392 C CG . ASN B 196 ? 1.37718081 1.00863814 1.00256145 -0.13041809 -0.05088729 -0.05516345 196 ASN BBB CG +4393 O OD1 . ASN B 196 ? 1.32692730 0.96323490 0.95489639 -0.12666525 -0.05010572 -0.05329155 196 ASN BBB OD1 +4394 N ND2 . ASN B 196 ? 1.39327383 1.03819084 1.02999902 -0.13387614 -0.06938925 -0.05056849 196 ASN BBB ND2 +4395 N N . TRP B 197 ? 1.31987226 0.94864577 0.98982656 -0.10533044 0.01523568 -0.06989272 197 TRP BBB N +4396 C CA . TRP B 197 ? 1.33190584 0.94556749 1.00269437 -0.10114639 0.03994539 -0.07413901 197 TRP BBB CA +4397 C C . TRP B 197 ? 1.38083100 1.00255418 1.06718421 -0.09250917 0.04937778 -0.07244644 197 TRP BBB C +4398 O O . TRP B 197 ? 1.38757253 1.02831829 1.08487129 -0.08932794 0.03621303 -0.06836962 197 TRP BBB O +4399 C CB . TRP B 197 ? 1.27521300 0.90480345 0.97539139 -0.09281559 0.04564696 -0.07373884 197 TRP BBB CB +4400 C CG . TRP B 197 ? 1.25004017 0.87946796 0.94370925 -0.09915557 0.03404025 -0.07424505 197 TRP BBB CG +4401 C CD1 . TRP B 197 ? 1.26661217 0.87775153 0.92821026 -0.11289576 0.02179237 -0.07567096 197 TRP BBB CD1 +4402 C CD2 . TRP B 197 ? 1.23000729 0.87869412 0.95118809 -0.09223138 0.03279477 -0.07267842 197 TRP BBB CD2 +4403 N NE1 . TRP B 197 ? 1.25590491 0.87428367 0.92504716 -0.11479226 0.01348882 -0.07518476 197 TRP BBB NE1 +4404 C CE2 . TRP B 197 ? 1.24083030 0.88198429 0.94579613 -0.10203019 0.02063406 -0.07360809 197 TRP BBB CE2 +4405 C CE3 . TRP B 197 ? 1.20996571 0.88059968 0.96728855 -0.07929312 0.04003986 -0.07009254 197 TRP BBB CE3 +4406 C CZ2 . TRP B 197 ? 1.23347926 0.88850021 0.95774668 -0.09863590 0.01712844 -0.07253418 197 TRP BBB CZ2 +4407 C CZ3 . TRP B 197 ? 1.18946886 0.87272799 0.96349442 -0.07627973 0.03607402 -0.06893824 197 TRP BBB CZ3 +4408 C CH2 . TRP B 197 ? 1.19745362 0.87309062 0.95539331 -0.08552115 0.02552704 -0.07039899 197 TRP BBB CH2 +4409 N N . MET B 198 ? 1.48476267 1.09215200 1.17429566 -0.08861510 0.07263911 -0.07516814 198 MET BBB N +4410 C CA . MET B 198 ? 1.54872346 1.16707039 1.26124537 -0.07907352 0.08229464 -0.07265954 198 MET BBB CA +4411 C C . MET B 198 ? 1.43996215 1.09294307 1.19909668 -0.06581074 0.07906949 -0.06770343 198 MET BBB C +4412 O O . MET B 198 ? 1.47764349 1.14973044 1.26115179 -0.05768739 0.07756829 -0.06380139 198 MET BBB O +4413 C CB . MET B 198 ? 1.68208969 1.27076912 1.38298512 -0.08011331 0.10952247 -0.07652492 198 MET BBB CB +4414 C CG . MET B 198 ? 1.78790402 1.37068939 1.50435495 -0.07602985 0.12724839 -0.07792443 198 MET BBB CG +4415 S SD . MET B 198 ? 1.86792493 1.48681664 1.64483833 -0.05889042 0.13140528 -0.07087873 198 MET BBB SD +4416 C CE . MET B 198 ? 1.86220479 1.46890903 1.64590859 -0.05520886 0.15149280 -0.07003839 198 MET BBB CE +4417 N N . HIS B 199 ? 1.35765219 1.01676834 1.12692821 -0.06447534 0.07771326 -0.06782667 199 HIS BBB N +4418 C CA . HIS B 199 ? 1.27501178 0.96096516 1.08418381 -0.05314513 0.07704958 -0.06336085 199 HIS BBB CA +4419 C C . HIS B 199 ? 1.19622540 0.91232038 1.02201939 -0.04904702 0.05517623 -0.05889038 199 HIS BBB C +4420 O O . HIS B 199 ? 1.20787323 0.92901385 1.02587116 -0.05323183 0.04138215 -0.05906546 199 HIS BBB O +4421 C CB . HIS B 199 ? 1.28371930 0.96198577 1.09395278 -0.05411802 0.08434609 -0.06533427 199 HIS BBB CB +4422 C CG . HIS B 199 ? 1.28687787 0.98265266 1.13507318 -0.04313888 0.09157234 -0.06092625 199 HIS BBB CG +4423 N ND1 . HIS B 199 ? 1.31904650 1.01471889 1.18765521 -0.03659783 0.10611579 -0.05825532 199 HIS BBB ND1 +4424 C CD2 . HIS B 199 ? 1.23249626 0.94558728 1.10252142 -0.03783839 0.08611752 -0.05794873 199 HIS BBB CD2 +4425 C CE1 . HIS B 199 ? 1.28503275 0.99780977 1.18723631 -0.02801886 0.10796586 -0.05325019 199 HIS BBB CE1 +4426 N NE2 . HIS B 199 ? 1.23368275 0.95660329 1.13574481 -0.02866055 0.09612624 -0.05320672 199 HIS BBB NE2 +4427 N N . TYR B 200 ? 1.09713888 0.83222097 0.94657230 -0.04107392 0.05278979 -0.05470013 200 TYR BBB N +4428 C CA . TYR B 200 ? 1.01401901 0.77213311 0.87302810 -0.03856317 0.03422476 -0.05118616 200 TYR BBB CA +4429 C C . TYR B 200 ? 0.90598953 0.68223572 0.79265082 -0.02950868 0.03507540 -0.04678047 200 TYR BBB C +4430 O O . TYR B 200 ? 0.95544350 0.72319138 0.84465802 -0.02800018 0.04704311 -0.04685589 200 TYR BBB O +4431 C CB . TYR B 200 ? 1.06503177 0.81204057 0.89502013 -0.04759336 0.02477065 -0.05312703 200 TYR BBB CB +4432 C CG . TYR B 200 ? 1.05359888 0.81090105 0.88697457 -0.04566924 0.01725614 -0.05054077 200 TYR BBB CG +4433 C CD1 . TYR B 200 ? 1.04380429 0.82685465 0.89898759 -0.03960120 0.00449705 -0.04629359 200 TYR BBB CD1 +4434 C CD2 . TYR B 200 ? 1.10246396 0.84132874 0.91476107 -0.05056205 0.02365026 -0.05255391 200 TYR BBB CD2 +4435 C CE1 . TYR B 200 ? 1.05869317 0.84996188 0.91638154 -0.03812431 -0.00162891 -0.04411035 200 TYR BBB CE1 +4436 C CE2 . TYR B 200 ? 1.10262895 0.85018408 0.91758341 -0.04895754 0.01712567 -0.05015385 200 TYR BBB CE2 +4437 C CZ . TYR B 200 ? 1.09237707 0.86671877 0.93078184 -0.04263484 0.00435255 -0.04592462 200 TYR BBB CZ +4438 O OH . TYR B 200 ? 1.14257824 0.92411518 0.98300231 -0.04129959 -0.00109243 -0.04375851 200 TYR BBB OH +4439 N N . ASN B 201 ? 0.77917790 0.57898998 0.68588239 -0.02403463 0.02255899 -0.04284177 201 ASN BBB N +4440 C CA . ASN B 201 ? 0.69219315 0.50941563 0.62296617 -0.01669591 0.01996536 -0.03835625 201 ASN BBB CA +4441 C C . ASN B 201 ? 0.64186251 0.47845992 0.57950497 -0.01470681 0.00347728 -0.03576702 201 ASN BBB C +4442 O O . ASN B 201 ? 0.63003528 0.46616375 0.55435872 -0.01909790 -0.00518043 -0.03722426 201 ASN BBB O +4443 C CB . ASN B 201 ? 0.66572911 0.48649916 0.62132442 -0.01045093 0.02992341 -0.03514502 201 ASN BBB CB +4444 C CG . ASN B 201 ? 0.66772527 0.49475208 0.63226449 -0.00850422 0.02706842 -0.03386521 201 ASN BBB CG +4445 O OD1 . ASN B 201 ? 0.66769868 0.50025672 0.62393737 -0.01060587 0.01643403 -0.03483978 201 ASN BBB OD1 +4446 N ND2 . ASN B 201 ? 0.67263883 0.49855000 0.65585309 -0.00439483 0.03706808 -0.03112368 201 ASN BBB ND2 +4447 N N . GLN B 202 ? 0.60129988 0.45367521 0.56035149 -0.00845399 -0.00041915 -0.03153256 202 GLN BBB N +4448 C CA . GLN B 202 ? 0.57715833 0.44500652 0.54122245 -0.00664446 -0.01371077 -0.02925112 202 GLN BBB CA +4449 C C . GLN B 202 ? 0.53497279 0.40728486 0.49923456 -0.00681839 -0.01930835 -0.02912736 202 GLN BBB C +4450 O O . GLN B 202 ? 0.53348392 0.41433167 0.49699223 -0.00692380 -0.02882768 -0.02821214 202 GLN BBB O +4451 C CB . GLN B 202 ? 0.59284705 0.47263014 0.57670963 -0.00113873 -0.01580378 -0.02490781 202 GLN BBB CB +4452 C CG . GLN B 202 ? 0.62331760 0.49937135 0.60949719 -0.00080684 -0.01003590 -0.02468688 202 GLN BBB CG +4453 C CD . GLN B 202 ? 0.63250220 0.52088797 0.63684714 0.00337661 -0.01500034 -0.02023033 202 GLN BBB CD +4454 O OE1 . GLN B 202 ? 0.62402296 0.51567650 0.62569916 0.00299095 -0.01881733 -0.02023462 202 GLN BBB OE1 +4455 N NE2 . GLN B 202 ? 0.62826759 0.52280170 0.65104914 0.00690445 -0.01550917 -0.01597282 202 GLN BBB NE2 +4456 N N . THR B 203 ? 0.50504726 0.37053591 0.47059646 -0.00694010 -0.01230568 -0.03001878 203 THR BBB N +4457 C CA . THR B 203 ? 0.49415302 0.36361316 0.46166390 -0.00663607 -0.01643485 -0.02963808 203 THR BBB CA +4458 C C . THR B 203 ? 0.47081864 0.33482152 0.42175689 -0.01266751 -0.02144403 -0.03265813 203 THR BBB C +4459 O O . THR B 203 ? 0.45616251 0.32275456 0.40863159 -0.01300356 -0.02465023 -0.03248828 203 THR BBB O +4460 C CB . THR B 203 ? 0.49841499 0.36277092 0.47450578 -0.00456440 -0.00732540 -0.02904307 203 THR BBB CB +4461 O OG1 . THR B 203 ? 0.50476426 0.35223711 0.46706495 -0.00922040 0.00262041 -0.03319397 203 THR BBB OG1 +4462 C CG2 . THR B 203 ? 0.49009198 0.36058360 0.48661077 0.00106449 -0.00385838 -0.02435482 203 THR BBB CG2 +4463 N N . VAL B 204 ? 0.47086379 0.32745099 0.40690026 -0.01768401 -0.02304496 -0.03469948 204 VAL BBB N +4464 C CA . VAL B 204 ? 0.47396311 0.32772374 0.39729428 -0.02382839 -0.03148475 -0.03566951 204 VAL BBB CA +4465 C C . VAL B 204 ? 0.43982112 0.30924749 0.37516052 -0.02092591 -0.04151295 -0.03236893 204 VAL BBB C +4466 O O . VAL B 204 ? 0.43021774 0.30101585 0.36510542 -0.02367568 -0.04710780 -0.03186024 204 VAL BBB O +4467 C CB . VAL B 204 ? 0.49108753 0.33408558 0.39619443 -0.03003573 -0.03326702 -0.03717083 204 VAL BBB CB +4468 C CG1 . VAL B 204 ? 0.52162957 0.34435353 0.41029519 -0.03422169 -0.02161402 -0.04104066 204 VAL BBB CG1 +4469 C CG2 . VAL B 204 ? 0.48737174 0.33928442 0.39870393 -0.02666300 -0.03631640 -0.03499080 204 VAL BBB CG2 +4470 N N . ASP B 205 ? 0.42732692 0.30725932 0.37353241 -0.01570136 -0.04305902 -0.03001906 205 ASP BBB N +4471 C CA . ASP B 205 ? 0.42199916 0.31388828 0.37810498 -0.01285985 -0.05001193 -0.02719743 205 ASP BBB CA +4472 C C . ASP B 205 ? 0.41253614 0.30769330 0.37672925 -0.01007704 -0.04878263 -0.02637677 205 ASP BBB C +4473 O O . ASP B 205 ? 0.41415805 0.31417748 0.38269153 -0.01001008 -0.05309192 -0.02490311 205 ASP BBB O +4474 C CB . ASP B 205 ? 0.42055061 0.31983700 0.38346592 -0.00870595 -0.05100334 -0.02535304 205 ASP BBB CB +4475 C CG . ASP B 205 ? 0.43102267 0.32780254 0.38674235 -0.01115619 -0.05243970 -0.02580881 205 ASP BBB CG +4476 O OD1 . ASP B 205 ? 0.43603784 0.32703385 0.38150758 -0.01643452 -0.05565619 -0.02655932 205 ASP BBB OD1 +4477 O OD2 . ASP B 205 ? 0.43822071 0.33805460 0.39833200 -0.00824185 -0.05077481 -0.02506109 205 ASP BBB OD2 +4478 N N . ILE B 206 ? 0.40483412 0.29655957 0.37198222 -0.00782742 -0.04221726 -0.02690291 206 ILE BBB N +4479 C CA . ILE B 206 ? 0.39702979 0.29094929 0.37136126 -0.00506007 -0.04081396 -0.02565667 206 ILE BBB CA +4480 C C . ILE B 206 ? 0.38648963 0.27587330 0.35606402 -0.00892454 -0.04127016 -0.02736045 206 ILE BBB C +4481 O O . ILE B 206 ? 0.37754363 0.27062750 0.35249889 -0.00750855 -0.04293510 -0.02602320 206 ILE BBB O +4482 C CB . ILE B 206 ? 0.40136796 0.29278648 0.38249075 -0.00185888 -0.03404476 -0.02468251 206 ILE BBB CB +4483 C CG1 . ILE B 206 ? 0.39617255 0.29307747 0.38531286 0.00165713 -0.03520685 -0.02180111 206 ILE BBB CG1 +4484 C CG2 . ILE B 206 ? 0.40139338 0.29357201 0.38840541 0.00031833 -0.03285304 -0.02313423 206 ILE BBB CG2 +4485 C CD1 . ILE B 206 ? 0.39495301 0.29942390 0.38845098 0.00428108 -0.04184397 -0.01868378 206 ILE BBB CD1 +4486 N N . TRP B 207 ? 0.39280891 0.27262890 0.35130692 -0.01432153 -0.03958617 -0.03022073 207 TRP BBB N +4487 C CA . TRP B 207 ? 0.40178987 0.27658853 0.35481697 -0.01946053 -0.04205774 -0.03150528 207 TRP BBB CA +4488 C C . TRP B 207 ? 0.38854676 0.27200985 0.34810913 -0.02012164 -0.05070115 -0.02879739 207 TRP BBB C +4489 O O . TRP B 207 ? 0.38347495 0.26877892 0.34893948 -0.02053298 -0.05202646 -0.02790469 207 TRP BBB O +4490 C CB . TRP B 207 ? 0.42119798 0.28189775 0.35690832 -0.02696674 -0.04097170 -0.03472971 207 TRP BBB CB +4491 C CG . TRP B 207 ? 0.44032115 0.29555881 0.37012029 -0.03350812 -0.04589003 -0.03540005 207 TRP BBB CG +4492 C CD1 . TRP B 207 ? 0.44663477 0.30600750 0.37789896 -0.03775328 -0.05650103 -0.03292809 207 TRP BBB CD1 +4493 C CD2 . TRP B 207 ? 0.45455313 0.29978877 0.37890053 -0.03655536 -0.04074758 -0.03799711 207 TRP BBB CD2 +4494 N NE1 . TRP B 207 ? 0.45913592 0.31192270 0.38640344 -0.04368496 -0.05929784 -0.03359486 207 TRP BBB NE1 +4495 C CE2 . TRP B 207 ? 0.46696121 0.31054696 0.38852948 -0.04318937 -0.04957324 -0.03715166 207 TRP BBB CE2 +4496 C CE3 . TRP B 207 ? 0.46818396 0.30536729 0.39101356 -0.03454247 -0.02945575 -0.04050064 207 TRP BBB CE3 +4497 C CZ2 . TRP B 207 ? 0.47673330 0.31030187 0.39186853 -0.04827883 -0.04778188 -0.03934890 207 TRP BBB CZ2 +4498 C CZ3 . TRP B 207 ? 0.49084350 0.31793219 0.40723193 -0.03905914 -0.02654402 -0.04285600 207 TRP BBB CZ3 +4499 C CH2 . TRP B 207 ? 0.49315396 0.31818646 0.40466559 -0.04605129 -0.03576505 -0.04259871 207 TRP BBB CH2 +4500 N N . SER B 208 ? 0.38024044 0.26845971 0.34009609 -0.02014461 -0.05560081 -0.02722255 208 SER BBB N +4501 C CA . SER B 208 ? 0.37838021 0.27431887 0.34680220 -0.02060076 -0.06260538 -0.02395183 208 SER BBB CA +4502 C C . SER B 208 ? 0.36065015 0.26385683 0.34129241 -0.01472285 -0.06001733 -0.02204772 208 SER BBB C +4503 O O . SER B 208 ? 0.35559022 0.26185727 0.34501249 -0.01511055 -0.06190211 -0.01993281 208 SER BBB O +4504 C CB . SER B 208 ? 0.38530964 0.28423548 0.35200000 -0.02121016 -0.06699112 -0.02250711 208 SER BBB CB +4505 O OG . SER B 208 ? 0.39606509 0.28573233 0.34791678 -0.02573841 -0.06690080 -0.02480196 208 SER BBB OG +4506 N N . VAL B 209 ? 0.36346540 0.26808792 0.34438956 -0.00977106 -0.05565165 -0.02240653 209 VAL BBB N +4507 C CA . VAL B 209 ? 0.36314827 0.27110493 0.35060573 -0.00521184 -0.05341093 -0.02064287 209 VAL BBB CA +4508 C C . VAL B 209 ? 0.36759293 0.27267918 0.35776067 -0.00543563 -0.05053686 -0.02088424 209 VAL BBB C +4509 O O . VAL B 209 ? 0.36342543 0.26991206 0.35949343 -0.00396092 -0.04959446 -0.01916644 209 VAL BBB O +4510 C CB . VAL B 209 ? 0.35599852 0.26435170 0.34196854 -0.00129740 -0.05122238 -0.02026446 209 VAL BBB CB +4511 C CG1 . VAL B 209 ? 0.35606340 0.26431224 0.34413812 0.00197779 -0.04977031 -0.01827322 209 VAL BBB CG1 +4512 C CG2 . VAL B 209 ? 0.35658556 0.26786852 0.34090281 -0.00105890 -0.05384613 -0.01996272 209 VAL BBB CG2 +4513 N N . GLY B 210 ? 0.37673777 0.27652380 0.36239797 -0.00729545 -0.04792016 -0.02307102 210 GLY BBB N +4514 C CA . GLY B 210 ? 0.38431382 0.28063145 0.37204558 -0.00801905 -0.04496601 -0.02361212 210 GLY BBB CA +4515 C C . GLY B 210 ? 0.38891122 0.28659788 0.38202691 -0.01155178 -0.04871901 -0.02259267 210 GLY BBB C +4516 O O . GLY B 210 ? 0.38624978 0.28526530 0.38684526 -0.00972093 -0.04672288 -0.02102883 210 GLY BBB O +4517 N N . CYS B 211 ? 0.38937962 0.28621450 0.37929314 -0.01684744 -0.05440895 -0.02282103 211 CYS BBB N +4518 C CA . CYS B 211 ? 0.40957296 0.30843261 0.40751103 -0.02106820 -0.06011573 -0.02041717 211 CYS BBB CA +4519 C C . CYS B 211 ? 0.41287756 0.31927735 0.42515630 -0.01706593 -0.05975993 -0.01663797 211 CYS BBB C +4520 O O . CYS B 211 ? 0.41087553 0.31887597 0.43506777 -0.01757880 -0.05947917 -0.01429340 211 CYS BBB O +4521 C CB . CYS B 211 ? 0.42349517 0.31962276 0.41421062 -0.02772644 -0.06800257 -0.02016164 211 CYS BBB CB +4522 S SG . CYS B 211 ? 0.43774486 0.31961352 0.40767846 -0.03410786 -0.06650738 -0.02504819 211 CYS BBB SG +4523 N N . ILE B 212 ? 0.41646641 0.32625329 0.42768222 -0.01337725 -0.05893387 -0.01603007 212 ILE BBB N +4524 C CA . ILE B 212 ? 0.41351455 0.32751238 0.43531156 -0.00987605 -0.05681847 -0.01295829 212 ILE BBB CA +4525 C C . ILE B 212 ? 0.41453451 0.32547787 0.43816808 -0.00584133 -0.04926111 -0.01303586 212 ILE BBB C +4526 O O . ILE B 212 ? 0.42338705 0.33460450 0.45841724 -0.00507814 -0.04611676 -0.01051218 212 ILE BBB O +4527 C CB . ILE B 212 ? 0.41654569 0.33271009 0.43340588 -0.00749262 -0.05733009 -0.01299438 212 ILE BBB CB +4528 C CG1 . ILE B 212 ? 0.41181195 0.33096376 0.42956853 -0.01146556 -0.06461721 -0.01162694 212 ILE BBB CG1 +4529 C CG2 . ILE B 212 ? 0.42550039 0.34182644 0.44793808 -0.00340370 -0.05204975 -0.01104412 212 ILE BBB CG2 +4530 C CD1 . ILE B 212 ? 0.40843827 0.32914600 0.41993299 -0.00954703 -0.06510805 -0.01223248 212 ILE BBB CD1 +4531 N N . MET B 213 ? 0.41502410 0.32230946 0.42813426 -0.00336987 -0.04611362 -0.01532893 213 MET BBB N +4532 C CA . MET B 213 ? 0.42243430 0.32511175 0.43407834 -0.00011251 -0.03999799 -0.01499340 213 MET BBB CA +4533 C C . MET B 213 ? 0.44298360 0.34408298 0.46275604 -0.00159137 -0.03755582 -0.01453246 213 MET BBB C +4534 O O . MET B 213 ? 0.46094823 0.35877818 0.48510233 0.00041223 -0.03198557 -0.01298720 213 MET BBB O +4535 C CB . MET B 213 ? 0.41888109 0.31858063 0.42059392 0.00175049 -0.03915530 -0.01639679 213 MET BBB CB +4536 C CG . MET B 213 ? 0.41890094 0.31286594 0.41798544 0.00418387 -0.03432554 -0.01548372 213 MET BBB CG +4537 S SD . MET B 213 ? 0.44311249 0.33458102 0.43381017 0.00655085 -0.03542049 -0.01467387 213 MET BBB SD +4538 C CE . MET B 213 ? 0.46434188 0.34740984 0.45074782 0.00847723 -0.03085567 -0.01245206 213 MET BBB CE +4539 N N . ALA B 214 ? 0.44955450 0.35116529 0.46983191 -0.00549287 -0.04107340 -0.01601652 214 ALA BBB N +4540 C CA . ALA B 214 ? 0.44906420 0.34887177 0.47680360 -0.00775270 -0.03970671 -0.01571218 214 ALA BBB CA +4541 C C . ALA B 214 ? 0.44877025 0.35207760 0.49278647 -0.00868639 -0.04018879 -0.01202254 214 ALA BBB C +4542 O O . ALA B 214 ? 0.45231080 0.35359040 0.50514722 -0.00742772 -0.03485328 -0.01056333 214 ALA BBB O +4543 C CB . ALA B 214 ? 0.45869356 0.35637009 0.48139167 -0.01318519 -0.04424091 -0.01804094 214 ALA BBB CB +4544 N N . GLU B 215 ? 0.45114768 0.35939467 0.50047052 -0.01077931 -0.04606017 -0.01002210 215 GLU BBB N +4545 C CA . GLU B 215 ? 0.47234342 0.38486624 0.54131138 -0.01182270 -0.04708485 -0.00523703 215 GLU BBB CA +4546 C C . GLU B 215 ? 0.47752160 0.38726223 0.55220145 -0.00631246 -0.03663887 -0.00368094 215 GLU BBB C +4547 O O . GLU B 215 ? 0.47377408 0.38303667 0.56478179 -0.00593561 -0.03185301 -0.00056064 215 GLU BBB O +4548 C CB . GLU B 215 ? 0.48744601 0.40525249 0.55938894 -0.01472981 -0.05550343 -0.00300075 215 GLU BBB CB +4549 C CG . GLU B 215 ? 0.50656259 0.42988339 0.60263503 -0.01685237 -0.05883337 0.00339232 215 GLU BBB CG +4550 C CD . GLU B 215 ? 0.54406327 0.47203147 0.64282042 -0.02168531 -0.07028965 0.00644077 215 GLU BBB CD +4551 O OE1 . GLU B 215 ? 0.53891689 0.46436599 0.61831415 -0.02414084 -0.07542535 0.00280815 215 GLU BBB OE1 +4552 O OE2 . GLU B 215 ? 0.57314086 0.50657302 0.69415283 -0.02304871 -0.07367621 0.01296290 215 GLU BBB OE2 +4553 N N . LEU B 216 ? 0.48476955 0.39109468 0.54520208 -0.00257684 -0.03282537 -0.00574195 216 LEU BBB N +4554 C CA . LEU B 216 ? 0.49584866 0.39577755 0.55572724 0.00146283 -0.02298171 -0.00469758 216 LEU BBB CA +4555 C C . LEU B 216 ? 0.50707102 0.39932597 0.56465775 0.00308437 -0.01515900 -0.00527881 216 LEU BBB C +4556 O O . LEU B 216 ? 0.52415407 0.40992850 0.58745039 0.00508125 -0.00572601 -0.00338775 216 LEU BBB O +4557 C CB . LEU B 216 ? 0.49748683 0.39378724 0.53913379 0.00366164 -0.02269472 -0.00687868 216 LEU BBB CB +4558 C CG . LEU B 216 ? 0.49106467 0.39390177 0.53252709 0.00253182 -0.02949906 -0.00672545 216 LEU BBB CG +4559 C CD1 . LEU B 216 ? 0.48108035 0.37840003 0.51000464 0.00491570 -0.02601500 -0.00753012 216 LEU BBB CD1 +4560 C CD2 . LEU B 216 ? 0.49634892 0.40582225 0.55817306 0.00053520 -0.03205816 -0.00279254 216 LEU BBB CD2 +4561 N N . LEU B 217 ? 0.50210154 0.39371833 0.55088347 0.00227785 -0.01792536 -0.00780176 217 LEU BBB N +4562 C CA . LEU B 217 ? 0.52598667 0.41040370 0.57212913 0.00373041 -0.01110980 -0.00817920 217 LEU BBB CA +4563 C C . LEU B 217 ? 0.55278349 0.43960622 0.61853075 0.00169784 -0.00936218 -0.00607319 217 LEU BBB C +4564 O O . LEU B 217 ? 0.57957232 0.45996183 0.65094328 0.00354980 -0.00020216 -0.00455472 217 LEU BBB O +4565 C CB . LEU B 217 ? 0.52760744 0.41095588 0.56023854 0.00367758 -0.01447377 -0.01094081 217 LEU BBB CB +4566 C CG . LEU B 217 ? 0.53805059 0.41816273 0.55386811 0.00582905 -0.01588096 -0.01180540 217 LEU BBB CG +4567 C CD1 . LEU B 217 ? 0.53467816 0.41523671 0.54359525 0.00575494 -0.01898855 -0.01337669 217 LEU BBB CD1 +4568 C CD2 . LEU B 217 ? 0.53696752 0.40613186 0.54274172 0.00828774 -0.00884890 -0.01042572 217 LEU BBB CD2 +4569 N N . THR B 218 ? 0.57880044 0.47344369 0.65395588 -0.00267114 -0.01822864 -0.00577544 218 THR BBB N +4570 C CA . THR B 218 ? 0.60209036 0.49907225 0.69531548 -0.00597064 -0.01928628 -0.00352637 218 THR BBB CA +4571 C C . THR B 218 ? 0.59680545 0.49820507 0.71406627 -0.00648261 -0.01830835 0.00190620 218 THR BBB C +4572 O O . THR B 218 ? 0.62842411 0.52920091 0.76419944 -0.00678100 -0.01351615 0.00504356 218 THR BBB O +4573 C CB . THR B 218 ? 0.62387592 0.52443039 0.71443713 -0.01198730 -0.03006313 -0.00518153 218 THR BBB CB +4574 O OG1 . THR B 218 ? 0.60569340 0.51156658 0.69543546 -0.01487410 -0.03908998 -0.00426460 218 THR BBB OG1 +4575 C CG2 . THR B 218 ? 0.62594485 0.52132231 0.69695842 -0.01151594 -0.02899797 -0.01002511 218 THR BBB CG2 +4576 N N . GLY B 219 ? 0.57292676 0.47894925 0.69190282 -0.00661440 -0.02268947 0.00349234 219 GLY BBB N +4577 C CA . GLY B 219 ? 0.57535887 0.48697370 0.71999264 -0.00759334 -0.02347517 0.00963637 219 GLY BBB CA +4578 C C . GLY B 219 ? 0.57075322 0.49086314 0.72758150 -0.01445458 -0.03828133 0.01290239 219 GLY BBB C +4579 O O . GLY B 219 ? 0.57930374 0.50541407 0.76039732 -0.01617593 -0.04170835 0.01938290 219 GLY BBB O +4580 N N . ARG B 220 ? 0.58500689 0.50410026 0.72435629 -0.01873882 -0.04678586 0.00879181 220 ARG BBB N +4581 C CA . ARG B 220 ? 0.60826254 0.53097391 0.75162143 -0.02684217 -0.06122477 0.01101474 220 ARG BBB CA +4582 C C . ARG B 220 ? 0.57537889 0.49595201 0.69304389 -0.02911070 -0.06804252 0.00644071 220 ARG BBB C +4583 O O . ARG B 220 ? 0.57737297 0.49310917 0.67456627 -0.02561148 -0.06215400 0.00066097 220 ARG BBB O +4584 C CB . ARG B 220 ? 0.68770087 0.60683477 0.83155435 -0.03170902 -0.06393522 0.00981895 220 ARG BBB CB +4585 C CG . ARG B 220 ? 0.76579016 0.68266129 0.92264557 -0.02753918 -0.05221021 0.01041228 220 ARG BBB CG +4586 C CD . ARG B 220 ? 0.81326514 0.72528690 0.96465355 -0.03190780 -0.05401832 0.00760835 220 ARG BBB CD +4587 N NE . ARG B 220 ? 0.89271849 0.79856616 1.01457107 -0.03313073 -0.05562013 0.00069083 220 ARG BBB NE +4588 C CZ . ARG B 220 ? 0.94626391 0.84630477 1.05225074 -0.02839664 -0.04624181 -0.00436416 220 ARG BBB CZ +4589 N NH1 . ARG B 220 ? 0.95814967 0.85401106 1.04130852 -0.02852473 -0.04718377 -0.00930192 220 ARG BBB NH1 +4590 N NH2 . ARG B 220 ? 0.92027879 0.81816161 1.03376579 -0.02337618 -0.03554615 -0.00389623 220 ARG BBB NH2 +4591 N N . THR B 221 ? 0.54373658 0.46713632 0.66330951 -0.03537208 -0.08057301 0.00962800 221 THR BBB N +4592 C CA . THR B 221 ? 0.54117024 0.45986840 0.63555419 -0.03935837 -0.08733390 0.00541641 221 THR BBB CA +4593 C C . THR B 221 ? 0.54755986 0.45716015 0.62348038 -0.04296109 -0.08646389 -0.00029025 221 THR BBB C +4594 O O . THR B 221 ? 0.54847354 0.45606530 0.63240659 -0.04755705 -0.08940735 0.00112350 221 THR BBB O +4595 C CB . THR B 221 ? 0.55460608 0.47589856 0.65394616 -0.04653716 -0.10154871 0.01076365 221 THR BBB CB +4596 O OG1 . THR B 221 ? 0.56378746 0.47607306 0.63599283 -0.05292524 -0.10821211 0.00637670 221 THR BBB OG1 +4597 C CG2 . THR B 221 ? 0.58423078 0.50940073 0.70859754 -0.05267763 -0.11084114 0.01842424 221 THR BBB CG2 +4598 N N . LEU B 222 ? 0.52688974 0.43073070 0.57972443 -0.04074520 -0.08167327 -0.00642184 222 LEU BBB N +4599 C CA . LEU B 222 ? 0.51378638 0.40854588 0.55072272 -0.04218628 -0.07703514 -0.01192832 222 LEU BBB CA +4600 C C . LEU B 222 ? 0.51757616 0.40262523 0.53974807 -0.05272126 -0.08627526 -0.01328547 222 LEU BBB C +4601 O O . LEU B 222 ? 0.51258743 0.39121073 0.53262532 -0.05731135 -0.08654247 -0.01468795 222 LEU BBB O +4602 C CB . LEU B 222 ? 0.50618106 0.39857841 0.52820194 -0.03577629 -0.06814093 -0.01661682 222 LEU BBB CB +4603 C CG . LEU B 222 ? 0.51416820 0.39749628 0.52264881 -0.03586859 -0.06128570 -0.02163723 222 LEU BBB CG +4604 C CD1 . LEU B 222 ? 0.51000339 0.39344555 0.52922630 -0.03394987 -0.05607205 -0.02112095 222 LEU BBB CD1 +4605 C CD2 . LEU B 222 ? 0.51026553 0.39298326 0.50943959 -0.02947909 -0.05384101 -0.02432698 222 LEU BBB CD2 +4606 N N . PHE B 223 ? 0.51012480 0.39242965 0.52037561 -0.05699097 -0.09352471 -0.01293813 223 PHE BBB N +4607 C CA . PHE B 223 ? 0.53272057 0.40200797 0.52328354 -0.06806581 -0.10225155 -0.01438014 223 PHE BBB CA +4608 C C . PHE B 223 ? 0.54795778 0.42004377 0.54523855 -0.07532507 -0.11752287 -0.00774412 223 PHE BBB C +4609 O O . PHE B 223 ? 0.53737497 0.40344459 0.51794517 -0.07940572 -0.12274982 -0.00813689 223 PHE BBB O +4610 C CB . PHE B 223 ? 0.55261850 0.41086262 0.51663136 -0.06801579 -0.09605985 -0.02049333 223 PHE BBB CB +4611 C CG . PHE B 223 ? 0.55316210 0.40752620 0.51117176 -0.06171795 -0.08184729 -0.02606648 223 PHE BBB CG +4612 C CD1 . PHE B 223 ? 0.55629408 0.40424782 0.51340616 -0.06390399 -0.07784281 -0.02833679 223 PHE BBB CD1 +4613 C CD2 . PHE B 223 ? 0.54028183 0.39704311 0.49441880 -0.05407599 -0.07307515 -0.02844067 223 PHE BBB CD2 +4614 C CE1 . PHE B 223 ? 0.56081146 0.40524310 0.51411885 -0.05807344 -0.06501129 -0.03252489 223 PHE BBB CE1 +4615 C CE2 . PHE B 223 ? 0.54099429 0.39454198 0.49246967 -0.04864354 -0.06125613 -0.03210792 223 PHE BBB CE2 +4616 C CZ . PHE B 223 ? 0.55565178 0.40302470 0.50679326 -0.05051755 -0.05710215 -0.03402019 223 PHE BBB CZ +4617 N N . PRO B 224 ? 0.56188107 0.44213769 0.58425641 -0.07775789 -0.12536967 -0.00089111 224 PRO BBB N +4618 C CA . PRO B 224 ? 0.57446116 0.45854220 0.60829520 -0.08477247 -0.14107157 0.00725032 224 PRO BBB CA +4619 C C . PRO B 224 ? 0.63804811 0.50704181 0.65173584 -0.09929711 -0.15530835 0.00786414 224 PRO BBB C +4620 O O . PRO B 224 ? 0.63559556 0.50304472 0.65973032 -0.10620347 -0.16331223 0.01145028 224 PRO BBB O +4621 C CB . PRO B 224 ? 0.55338031 0.45116457 0.62472630 -0.08098300 -0.14110558 0.01431279 224 PRO BBB CB +4622 C CG . PRO B 224 ? 0.55085588 0.44467133 0.62122977 -0.07915978 -0.13179991 0.00952934 224 PRO BBB CG +4623 C CD . PRO B 224 ? 0.54645205 0.43223417 0.58914626 -0.07409660 -0.11946703 0.00011433 224 PRO BBB CD +4624 N N . GLY B 225 ? 0.71423805 0.57048571 0.69759691 -0.10437442 -0.15810159 0.00431780 225 GLY BBB N +4625 C CA . GLY B 225 ? 0.77829397 0.61504763 0.73408294 -0.11913703 -0.17031838 0.00381005 225 GLY BBB CA +4626 C C . GLY B 225 ? 0.81562698 0.65260160 0.77389956 -0.12786722 -0.18927634 0.01261464 225 GLY BBB C +4627 O O . GLY B 225 ? 0.81103480 0.65715504 0.77679735 -0.12232772 -0.18919891 0.01549602 225 GLY BBB O +4628 N N . THR B 226 ? 0.86894763 0.69442296 0.81938046 -0.14220606 -0.20589477 0.01694525 226 THR BBB N +4629 C CA . THR B 226 ? 0.90137470 0.72617882 0.85631382 -0.15263040 -0.22737305 0.02722511 226 THR BBB CA +4630 C C . THR B 226 ? 0.95920283 0.76347947 0.87187159 -0.16078013 -0.23169865 0.02384105 226 THR BBB C +4631 O O . THR B 226 ? 0.99571657 0.80077857 0.91005671 -0.16635278 -0.24651204 0.03179791 226 THR BBB O +4632 C CB . THR B 226 ? 0.93725544 0.75723660 0.90136003 -0.16568302 -0.24491510 0.03404758 226 THR BBB CB +4633 O OG1 . THR B 226 ? 1.00073481 0.79424459 0.92260766 -0.17715180 -0.24533527 0.02621414 226 THR BBB OG1 +4634 C CG2 . THR B 226 ? 0.90181661 0.74018687 0.90733480 -0.15800963 -0.23927018 0.03720229 226 THR BBB CG2 +4635 N N . ASP B 227 ? 1.00589132 0.79098916 0.88165843 -0.16151778 -0.21810172 0.01250780 227 ASP BBB N +4636 C CA . ASP B 227 ? 1.04975390 0.81301498 0.88388115 -0.16800518 -0.21738693 0.00793144 227 ASP BBB CA +4637 C C . ASP B 227 ? 1.05615914 0.80567181 0.86420047 -0.16264164 -0.19496790 -0.00467927 227 ASP BBB C +4638 O O . ASP B 227 ? 1.01734662 0.77367520 0.83853048 -0.15533872 -0.18271288 -0.00911555 227 ASP BBB O +4639 C CB . ASP B 227 ? 1.11044121 0.84952569 0.91477573 -0.18789239 -0.23788518 0.01203976 227 ASP BBB CB +4640 C CG . ASP B 227 ? 1.17852044 0.90041506 0.96661496 -0.19798836 -0.23929547 0.00801993 227 ASP BBB CG +4641 O OD1 . ASP B 227 ? 1.20195889 0.93867207 1.02211428 -0.19740626 -0.24605858 0.01329315 227 ASP BBB OD1 +4642 O OD2 . ASP B 227 ? 1.23539877 0.92834771 0.97924334 -0.20618707 -0.23223069 -0.00050548 227 ASP BBB OD2 +4643 N N . HIS B 228 ? 1.08835042 0.81763387 0.86024547 -0.16658044 -0.18951724 -0.00979480 228 HIS BBB N +4644 C CA . HIS B 228 ? 1.10187101 0.81724954 0.85101622 -0.16141202 -0.16738136 -0.02066937 228 HIS BBB CA +4645 C C . HIS B 228 ? 1.06153047 0.76691020 0.80473930 -0.16373967 -0.15897484 -0.02646555 228 HIS BBB C +4646 O O . HIS B 228 ? 1.02589548 0.73831588 0.77968001 -0.15250790 -0.14092439 -0.03208348 228 HIS BBB O +4647 C CB . HIS B 228 ? 1.20420122 0.88871336 0.90688115 -0.17168748 -0.16523458 -0.02505728 228 HIS BBB CB +4648 C CG . HIS B 228 ? 1.31446886 1.00272751 1.01462543 -0.17089242 -0.17177682 -0.02055601 228 HIS BBB CG +4649 N ND1 . HIS B 228 ? 1.38515973 1.07874775 1.09218490 -0.17860503 -0.19424433 -0.01058248 228 HIS BBB ND1 +4650 C CD2 . HIS B 228 ? 1.38039351 1.06651890 1.07160175 -0.16389488 -0.15882298 -0.02433557 228 HIS BBB CD2 +4651 C CE1 . HIS B 228 ? 1.39777088 1.09257650 1.09945846 -0.17589846 -0.19429772 -0.00873555 228 HIS BBB CE1 +4652 N NE2 . HIS B 228 ? 1.40175259 1.09210098 1.09357417 -0.16699789 -0.17283604 -0.01723876 228 HIS BBB NE2 +4653 N N . ILE B 229 ? 1.06498766 0.75294065 0.79057282 -0.17901863 -0.17286508 -0.02463656 229 ILE BBB N +4654 C CA . ILE B 229 ? 1.06133926 0.73432529 0.77455872 -0.18409601 -0.16590728 -0.03047392 229 ILE BBB CA +4655 C C . ILE B 229 ? 0.98205078 0.68209052 0.73798019 -0.17278762 -0.16228271 -0.02835026 229 ILE BBB C +4656 O O . ILE B 229 ? 0.96602452 0.66580093 0.72445679 -0.16521446 -0.14471951 -0.03491408 229 ILE BBB O +4657 C CB . ILE B 229 ? 1.11357117 0.75965011 0.79535401 -0.20490655 -0.18401259 -0.02839073 229 ILE BBB CB +4658 C CG1 . ILE B 229 ? 1.17109656 0.77909946 0.79818231 -0.21642075 -0.17772448 -0.03531009 229 ILE BBB CG1 +4659 C CG2 . ILE B 229 ? 1.12566638 0.76853192 0.81366384 -0.20944370 -0.18466575 -0.02998941 229 ILE BBB CG2 +4660 C CD1 . ILE B 229 ? 1.19246888 0.80014306 0.80962813 -0.21344833 -0.17715867 -0.03384158 229 ILE BBB CD1 +4661 N N . ASP B 230 ? 0.93303204 0.65515375 0.72274047 -0.17183314 -0.17824030 -0.01877617 230 ASP BBB N +4662 C CA . ASP B 230 ? 0.90875137 0.65427691 0.73808026 -0.16198263 -0.17459565 -0.01627012 230 ASP BBB CA +4663 C C . ASP B 230 ? 0.86413062 0.62828243 0.71288490 -0.14383507 -0.15607364 -0.01959055 230 ASP BBB C +4664 O O . ASP B 230 ? 0.86280501 0.63657665 0.72910130 -0.13516757 -0.14469098 -0.02212760 230 ASP BBB O +4665 C CB . ASP B 230 ? 0.93113136 0.69489717 0.79436028 -0.16490233 -0.19415025 -0.00461126 230 ASP BBB CB +4666 C CG . ASP B 230 ? 0.95713192 0.74111259 0.85932493 -0.15631405 -0.18952160 -0.00205410 230 ASP BBB CG +4667 O OD1 . ASP B 230 ? 0.98215431 0.75681192 0.87895203 -0.16118446 -0.18730406 -0.00537874 230 ASP BBB OD1 +4668 O OD2 . ASP B 230 ? 0.94853580 0.75592136 0.88508296 -0.14496352 -0.18713459 0.00303633 230 ASP BBB OD2 +4669 N N . GLN B 231 ? 0.82277280 0.59093118 0.66742456 -0.13885453 -0.15393518 -0.01919507 231 GLN BBB N +4670 C CA . GLN B 231 ? 0.78404129 0.56771070 0.64384019 -0.12324120 -0.13831563 -0.02193078 231 GLN BBB CA +4671 C C . GLN B 231 ? 0.77369422 0.54591727 0.61799920 -0.11886364 -0.11933543 -0.03091719 231 GLN BBB C +4672 O O . GLN B 231 ? 0.72496212 0.51026380 0.58941829 -0.10813314 -0.10851835 -0.03228762 231 GLN BBB O +4673 C CB . GLN B 231 ? 0.79011989 0.57503200 0.64203906 -0.12136369 -0.14012896 -0.02050400 231 GLN BBB CB +4674 C CG . GLN B 231 ? 0.74566329 0.54870796 0.61680168 -0.10603213 -0.12744553 -0.02164345 231 GLN BBB CG +4675 C CD . GLN B 231 ? 0.72586381 0.55316901 0.63464272 -0.09791647 -0.13096191 -0.01535396 231 GLN BBB CD +4676 O OE1 . GLN B 231 ? 0.74266171 0.57631278 0.66681635 -0.10308500 -0.14485589 -0.00815933 231 GLN BBB OE1 +4677 N NE2 . GLN B 231 ? 0.69514984 0.53499883 0.61921966 -0.08548204 -0.11817249 -0.01752462 231 GLN BBB NE2 +4678 N N . LEU B 232 ? 0.80313694 0.54941785 0.61133188 -0.12767267 -0.11515769 -0.03652723 232 LEU BBB N +4679 C CA . LEU B 232 ? 0.81134254 0.54433417 0.60472280 -0.12391949 -0.09568992 -0.04455722 232 LEU BBB CA +4680 C C . LEU B 232 ? 0.80619180 0.53606790 0.60493207 -0.12521279 -0.09140871 -0.04685603 232 LEU BBB C +4681 O O . LEU B 232 ? 0.80774903 0.53679365 0.60988516 -0.11766741 -0.07504749 -0.05140386 232 LEU BBB O +4682 C CB . LEU B 232 ? 0.84817189 0.55089688 0.60039294 -0.13424842 -0.09144248 -0.04966021 232 LEU BBB CB +4683 C CG . LEU B 232 ? 0.86929792 0.55426300 0.60538661 -0.13161491 -0.06959578 -0.05769957 232 LEU BBB CG +4684 C CD1 . LEU B 232 ? 0.85115910 0.55461979 0.61127996 -0.11552169 -0.05524129 -0.05815618 232 LEU BBB CD1 +4685 C CD2 . LEU B 232 ? 0.92206657 0.57355607 0.61525738 -0.14313537 -0.06467181 -0.06258479 232 LEU BBB CD2 +4686 N N . LYS B 233 ? 0.81326866 0.54167283 0.61444223 -0.13485897 -0.10649478 -0.04305593 233 LYS BBB N +4687 C CA . LYS B 233 ? 0.84953755 0.57486618 0.65640599 -0.13696346 -0.10365665 -0.04485549 233 LYS BBB CA +4688 C C . LYS B 233 ? 0.79216051 0.54407334 0.63722587 -0.12272950 -0.09767261 -0.04216080 233 LYS BBB C +4689 O O . LYS B 233 ? 0.82686484 0.57756430 0.67611766 -0.11755935 -0.08482264 -0.04604091 233 LYS BBB O +4690 C CB . LYS B 233 ? 0.91597676 0.63168520 0.71524101 -0.15230018 -0.12294617 -0.04078743 233 LYS BBB CB +4691 C CG . LYS B 233 ? 0.95934165 0.67173165 0.76546407 -0.15587917 -0.12205811 -0.04204366 233 LYS BBB CG +4692 C CD . LYS B 233 ? 1.03849387 0.72082639 0.80952990 -0.17412253 -0.13010873 -0.04481817 233 LYS BBB CD +4693 C CE . LYS B 233 ? 1.08993268 0.76608086 0.85062492 -0.18804231 -0.15386868 -0.03797846 233 LYS BBB CE +4694 N NZ . LYS B 233 ? 1.16590524 0.80508339 0.87846512 -0.20606424 -0.15805309 -0.04269119 233 LYS BBB NZ +4695 N N . LEU B 234 ? 0.73235524 0.50644565 0.60395980 -0.11674529 -0.10633228 -0.03539447 234 LEU BBB N +4696 C CA . LEU B 234 ? 0.67139518 0.46803242 0.57595646 -0.10383091 -0.10025286 -0.03269639 234 LEU BBB CA +4697 C C . LEU B 234 ? 0.62544096 0.42478836 0.52898455 -0.09209719 -0.08281542 -0.03739878 234 LEU BBB C +4698 O O . LEU B 234 ? 0.58982480 0.39787576 0.50941449 -0.08376341 -0.07383665 -0.03785833 234 LEU BBB O +4699 C CB . LEU B 234 ? 0.66398942 0.47957823 0.59243119 -0.10050249 -0.11112463 -0.02497201 234 LEU BBB CB +4700 C CG . LEU B 234 ? 0.67560947 0.49399120 0.61699951 -0.11013122 -0.12889487 -0.01770147 234 LEU BBB CG +4701 C CD1 . LEU B 234 ? 0.66082251 0.49799126 0.62836212 -0.10514642 -0.13642181 -0.00985392 234 LEU BBB CD1 +4702 C CD2 . LEU B 234 ? 0.65634429 0.47724700 0.61432385 -0.11110427 -0.12809268 -0.01675998 234 LEU BBB CD2 +4703 N N . ILE B 235 ? 0.61004162 0.40137875 0.49527225 -0.09197415 -0.07873492 -0.04019359 235 ILE BBB N +4704 C CA . ILE B 235 ? 0.59746540 0.39191779 0.48399550 -0.08153111 -0.06408374 -0.04328492 235 ILE BBB CA +4705 C C . ILE B 235 ? 0.61323494 0.39349356 0.48910785 -0.08141895 -0.05004283 -0.04881976 235 ILE BBB C +4706 O O . ILE B 235 ? 0.58377612 0.37251362 0.47426471 -0.07177135 -0.03985199 -0.04906564 235 ILE BBB O +4707 C CB . ILE B 235 ? 0.59825766 0.38780457 0.47019815 -0.08212700 -0.06403746 -0.04407727 235 ILE BBB CB +4708 C CG1 . ILE B 235 ? 0.57438779 0.38296884 0.46432811 -0.07736414 -0.07350385 -0.03836878 235 ILE BBB CG1 +4709 C CG2 . ILE B 235 ? 0.60005701 0.38458025 0.46717721 -0.07502222 -0.04764448 -0.04822573 235 ILE BBB CG2 +4710 C CD1 . ILE B 235 ? 0.57658219 0.38021767 0.45216990 -0.07956310 -0.07618222 -0.03837509 235 ILE BBB CD1 +4711 N N . LEU B 236 ? 0.65378654 0.41096002 0.50328076 -0.09260094 -0.04942992 -0.05295028 236 LEU BBB N +4712 C CA . LEU B 236 ? 0.65961206 0.40025902 0.49738085 -0.09327632 -0.03447764 -0.05845381 236 LEU BBB CA +4713 C C . LEU B 236 ? 0.65153480 0.39880383 0.50563824 -0.09144196 -0.03388069 -0.05763097 236 LEU BBB C +4714 O O . LEU B 236 ? 0.64208519 0.38340086 0.49730492 -0.08760029 -0.02031951 -0.06065552 236 LEU BBB O +4715 C CB . LEU B 236 ? 0.69419420 0.40506357 0.49561489 -0.10699950 -0.03374411 -0.06332447 236 LEU BBB CB +4716 C CG . LEU B 236 ? 0.71173227 0.41251370 0.49432537 -0.10872559 -0.03126189 -0.06471344 236 LEU BBB CG +4717 C CD1 . LEU B 236 ? 0.74916017 0.41608974 0.49145040 -0.12332737 -0.02919057 -0.06988555 236 LEU BBB CD1 +4718 C CD2 . LEU B 236 ? 0.70606196 0.41283190 0.50038093 -0.09649536 -0.01439151 -0.06594174 236 LEU BBB CD2 +4719 N N . ARG B 237 ? 0.65393674 0.41399863 0.52321076 -0.09360960 -0.04780590 -0.05294985 237 ARG BBB N +4720 C CA . ARG B 237 ? 0.68484616 0.45251384 0.57230306 -0.09107881 -0.04682211 -0.05161299 237 ARG BBB CA +4721 C C . ARG B 237 ? 0.62876070 0.41273329 0.53827995 -0.07675384 -0.03625536 -0.05015501 237 ARG BBB C +4722 O O . ARG B 237 ? 0.63083112 0.41504508 0.54878813 -0.07337630 -0.02877042 -0.05095463 237 ARG BBB O +4723 C CB . ARG B 237 ? 0.72167349 0.50001264 0.62463444 -0.09601664 -0.06309799 -0.04596112 237 ARG BBB CB +4724 C CG . ARG B 237 ? 0.79466629 0.55600131 0.68191588 -0.11063258 -0.07227381 -0.04703998 237 ARG BBB CG +4725 C CD . ARG B 237 ? 0.84069097 0.61427057 0.75132596 -0.11419945 -0.08625160 -0.04055974 237 ARG BBB CD +4726 N NE . ARG B 237 ? 0.90324533 0.66008782 0.80064505 -0.12772819 -0.09345373 -0.04185110 237 ARG BBB NE +4727 C CZ . ARG B 237 ? 0.93502897 0.68201894 0.82798922 -0.12885123 -0.08403801 -0.04621631 237 ARG BBB CZ +4728 N NH1 . ARG B 237 ? 0.96343684 0.69195831 0.83923483 -0.14283414 -0.09131032 -0.04789896 237 ARG BBB NH1 +4729 N NH2 . ARG B 237 ? 0.92785311 0.68218321 0.83232641 -0.11664645 -0.06783657 -0.04865450 237 ARG BBB NH2 +4730 N N . LEU B 238 ? 0.59564066 0.39212030 0.51341188 -0.06894647 -0.03620233 -0.04776000 238 LEU BBB N +4731 C CA . LEU B 238 ? 0.56903720 0.37980837 0.50573325 -0.05674385 -0.02875853 -0.04555729 238 LEU BBB CA +4732 C C . LEU B 238 ? 0.54634416 0.35082343 0.47690600 -0.05136802 -0.01569385 -0.04820101 238 LEU BBB C +4733 O O . LEU B 238 ? 0.53556722 0.34247074 0.47599876 -0.04494757 -0.00700156 -0.04773355 238 LEU BBB O +4734 C CB . LEU B 238 ? 0.55924100 0.38693315 0.51001137 -0.05179566 -0.03672311 -0.04082569 238 LEU BBB CB +4735 C CG . LEU B 238 ? 0.56187212 0.40277201 0.52985638 -0.04072050 -0.03124637 -0.03798200 238 LEU BBB CG +4736 C CD1 . LEU B 238 ? 0.56612462 0.40959424 0.54645413 -0.03906886 -0.02881418 -0.03666835 238 LEU BBB CD1 +4737 C CD2 . LEU B 238 ? 0.56219232 0.41594857 0.53956646 -0.03694991 -0.03778227 -0.03415275 238 LEU BBB CD2 +4738 N N . VAL B 239 ? 0.53892577 0.33491158 0.45462334 -0.05404828 -0.01407984 -0.05034448 239 VAL BBB N +4739 C CA . VAL B 239 ? 0.54128367 0.33371621 0.45666432 -0.04804508 -0.00185615 -0.05144656 239 VAL BBB CA +4740 C C . VAL B 239 ? 0.56827939 0.33882079 0.46737656 -0.05324218 0.01047131 -0.05643344 239 VAL BBB C +4741 O O . VAL B 239 ? 0.56030166 0.32679632 0.46364748 -0.04794150 0.02316825 -0.05679884 239 VAL BBB O +4742 C CB . VAL B 239 ? 0.53013849 0.32619259 0.44181195 -0.04656312 -0.00466230 -0.05053948 239 VAL BBB CB +4743 C CG1 . VAL B 239 ? 0.50506186 0.32128283 0.43272364 -0.04101094 -0.01478975 -0.04578692 239 VAL BBB CG1 +4744 C CG2 . VAL B 239 ? 0.54875016 0.32880116 0.43613940 -0.05708709 -0.00859794 -0.05382504 239 VAL BBB CG2 +4745 N N . GLY B 240 ? 0.59211361 0.34754342 0.47307289 -0.06403021 0.00685058 -0.05984868 240 GLY BBB N +4746 C CA . GLY B 240 ? 0.61822855 0.34906882 0.47942019 -0.07057706 0.01899692 -0.06525829 240 GLY BBB CA +4747 C C . GLY B 240 ? 0.64236319 0.35528105 0.48005307 -0.07619349 0.02378676 -0.06863181 240 GLY BBB C +4748 O O . GLY B 240 ? 0.61653614 0.33895189 0.45867056 -0.07211868 0.02044142 -0.06635249 240 GLY BBB O +4749 N N . THR B 241 ? 0.68741405 0.37270659 0.49880975 -0.08592604 0.03235970 -0.07422072 241 THR BBB N +4750 C CA . THR B 241 ? 0.73697060 0.39931488 0.51978350 -0.09353320 0.03775832 -0.07813904 241 THR BBB CA +4751 C C . THR B 241 ? 0.74460721 0.40450555 0.53628141 -0.08468785 0.05621096 -0.07837512 241 THR BBB C +4752 O O . THR B 241 ? 0.73228848 0.40048516 0.54650593 -0.07555002 0.06696722 -0.07660636 241 THR BBB O +4753 C CB . THR B 241 ? 0.77752239 0.40731972 0.52609098 -0.10783051 0.04200158 -0.08428164 241 THR BBB CB +4754 O OG1 . THR B 241 ? 0.78682441 0.40889502 0.54290813 -0.10389346 0.05925311 -0.08665372 241 THR BBB OG1 +4755 C CG2 . THR B 241 ? 0.78657740 0.41719264 0.52616799 -0.11828494 0.02196632 -0.08322343 241 THR BBB CG2 +4756 N N . PRO B 242 ? 0.78590095 0.43357179 0.56097072 -0.08749304 0.06040346 -0.07999512 242 PRO BBB N +4757 C CA . PRO B 242 ? 0.80535805 0.45228535 0.59274858 -0.07891478 0.07727507 -0.07920671 242 PRO BBB CA +4758 C C . PRO B 242 ? 0.86076462 0.48776326 0.64757043 -0.07793952 0.10022219 -0.08232795 242 PRO BBB C +4759 O O . PRO B 242 ? 0.88910657 0.48691404 0.64639139 -0.08852504 0.10826929 -0.08823967 242 PRO BBB O +4760 C CB . PRO B 242 ? 0.82371283 0.45314825 0.58401829 -0.08606251 0.07776860 -0.08182909 242 PRO BBB CB +4761 C CG . PRO B 242 ? 0.81572938 0.45040801 0.56136668 -0.09449451 0.05486280 -0.08097125 242 PRO BBB CG +4762 C CD . PRO B 242 ? 0.80846971 0.44163048 0.55268407 -0.09941877 0.04895643 -0.08202653 242 PRO BBB CD +4763 N N . GLY B 243 ? 0.87543142 0.51747543 0.69506234 -0.06562696 0.11039749 -0.07783422 243 GLY BBB N +4764 C CA . GLY B 243 ? 0.92648268 0.55093426 0.75177109 -0.06288278 0.13446423 -0.07914444 243 GLY BBB CA +4765 C C . GLY B 243 ? 0.98628986 0.58221674 0.78746343 -0.06863986 0.15045343 -0.08360586 243 GLY BBB C +4766 O O . GLY B 243 ? 1.00473499 0.59703815 0.78613895 -0.07401507 0.14134243 -0.08511284 243 GLY BBB O +4767 N N . ALA B 244 ? 1.02910078 0.60389179 0.83246297 -0.06744266 0.17519553 -0.08539607 244 ALA BBB N +4768 C CA . ALA B 244 ? 1.10370278 0.64653301 0.88283318 -0.07322687 0.19463138 -0.09011008 244 ALA BBB CA +4769 C C . ALA B 244 ? 1.11018264 0.66723490 0.91360378 -0.06410320 0.19843701 -0.08482646 244 ALA BBB C +4770 O O . ALA B 244 ? 1.11082399 0.64831793 0.89210200 -0.06919128 0.20618539 -0.08804404 244 ALA BBB O +4771 C CB . ALA B 244 ? 1.14301229 0.65734231 0.91781473 -0.07497118 0.22142550 -0.09364273 244 ALA BBB CB +4772 N N . GLU B 245 ? 1.10981274 0.69952649 0.95748639 -0.05129031 0.19265221 -0.07655431 245 GLU BBB N +4773 C CA . GLU B 245 ? 1.14013600 0.74771661 1.01374614 -0.04277930 0.19164214 -0.07053843 245 GLU BBB CA +4774 C C . GLU B 245 ? 1.11341751 0.72566879 0.96479285 -0.04791535 0.17433701 -0.07251713 245 GLU BBB C +4775 O O . GLU B 245 ? 1.13013780 0.73518336 0.97824180 -0.04768928 0.18146628 -0.07250969 245 GLU BBB O +4776 C CB . GLU B 245 ? 1.17420018 0.81736165 1.09268856 -0.03058757 0.18075401 -0.06120745 245 GLU BBB CB +4777 C CG . GLU B 245 ? 1.23763287 0.88008821 1.19017243 -0.02255497 0.19950098 -0.05571800 245 GLU BBB CG +4778 C CD . GLU B 245 ? 1.29658961 0.93362629 1.25047994 -0.02326522 0.20426990 -0.05677085 245 GLU BBB CD +4779 O OE1 . GLU B 245 ? 1.33089137 0.96600032 1.25972831 -0.03006240 0.19184422 -0.06185810 245 GLU BBB OE1 +4780 O OE2 . GLU B 245 ? 1.28212321 0.91736257 1.26432824 -0.01692010 0.22027896 -0.05186015 245 GLU BBB OE2 +4781 N N . LEU B 246 ? 1.05487370 0.67938602 0.89336544 -0.05225252 0.15217832 -0.07362245 246 LEU BBB N +4782 C CA . LEU B 246 ? 1.02955604 0.66137463 0.85132045 -0.05657773 0.13408378 -0.07421043 246 LEU BBB CA +4783 C C . LEU B 246 ? 1.05663395 0.65400684 0.83335268 -0.06958070 0.14032975 -0.08136983 246 LEU BBB C +4784 O O . LEU B 246 ? 1.06328297 0.65839183 0.82751280 -0.07204407 0.13556358 -0.08157038 246 LEU BBB O +4785 C CB . LEU B 246 ? 0.99265158 0.64721763 0.81831002 -0.05699601 0.11032534 -0.07229935 246 LEU BBB CB +4786 C CG . LEU B 246 ? 0.97903609 0.64353931 0.79162967 -0.06111747 0.09030950 -0.07180186 246 LEU BBB CG +4787 C CD1 . LEU B 246 ? 0.94598395 0.62378943 0.77427489 -0.05421086 0.08998486 -0.06800769 246 LEU BBB CD1 +4788 C CD2 . LEU B 246 ? 0.95640409 0.64493942 0.78111899 -0.05950603 0.07012723 -0.06871435 246 LEU BBB CD2 +4789 N N . LEU B 247 ? 1.15247083 0.72133350 0.90344918 -0.07831550 0.15135309 -0.08714230 247 LEU BBB N +4790 C CA . LEU B 247 ? 1.23663545 0.76894921 0.93878609 -0.09289850 0.15542082 -0.09415182 247 LEU BBB CA +4791 C C . LEU B 247 ? 1.25527632 0.76358837 0.94648141 -0.09322030 0.17732534 -0.09627147 247 LEU BBB C +4792 O O . LEU B 247 ? 1.28966928 0.77501875 0.94379926 -0.10336179 0.17590231 -0.10010791 247 LEU BBB O +4793 C CB . LEU B 247 ? 1.28025126 0.78724533 0.95893002 -0.10207666 0.16278753 -0.09968969 247 LEU BBB CB +4794 C CG . LEU B 247 ? 1.29842746 0.82233649 0.97842926 -0.10546835 0.14010783 -0.09862854 247 LEU BBB CG +4795 C CD1 . LEU B 247 ? 1.33103418 0.82995546 0.99166870 -0.11359365 0.14987150 -0.10392539 247 LEU BBB CD1 +4796 C CD2 . LEU B 247 ? 1.30961227 0.83529913 0.96523225 -0.11507020 0.11598732 -0.09849472 247 LEU BBB CD2 +4797 N N . LYS B 248 ? 1.24229896 0.75560558 0.96668756 -0.08233072 0.19726807 -0.09310795 248 LYS BBB N +4798 C CA . LYS B 248 ? 1.28922486 0.78057992 1.01009774 -0.08131658 0.22093815 -0.09426708 248 LYS BBB CA +4799 C C . LYS B 248 ? 1.25479996 0.76601595 0.98883152 -0.07603903 0.21070705 -0.08992776 248 LYS BBB C +4800 O O . LYS B 248 ? 1.26211023 0.75069022 0.97561759 -0.08019735 0.22285683 -0.09259236 248 LYS BBB O +4801 C CB . LYS B 248 ? 1.33055782 0.82184768 1.08788383 -0.07136778 0.24525049 -0.09097905 248 LYS BBB CB +4802 C CG . LYS B 248 ? 1.41562653 0.87680739 1.15426421 -0.07775461 0.26332057 -0.09651869 248 LYS BBB CG +4803 C CD . LYS B 248 ? 1.42990613 0.90150279 1.21283007 -0.06656522 0.27984938 -0.09121894 248 LYS BBB CD +4804 C CE . LYS B 248 ? 1.47078633 0.91420060 1.23438919 -0.07320926 0.29550052 -0.09687825 248 LYS BBB CE +4805 N NZ . LYS B 248 ? 1.45795012 0.91736013 1.26784480 -0.06185333 0.30632761 -0.09044383 248 LYS BBB NZ +4806 N N . LYS B 249 ? 1.20433974 0.75585872 0.97089624 -0.06730535 0.18924975 -0.08346043 249 LYS BBB N +4807 C CA . LYS B 249 ? 1.18234885 0.75547719 0.96514767 -0.06153395 0.17872453 -0.07889172 249 LYS BBB CA +4808 C C . LYS B 249 ? 1.18715525 0.75229114 0.93253505 -0.07156663 0.16233939 -0.08221398 249 LYS BBB C +4809 O O . LYS B 249 ? 1.17792130 0.75135350 0.92706549 -0.06918873 0.15773776 -0.07997417 249 LYS BBB O +4810 C CB . LYS B 249 ? 1.14800382 0.76329291 0.97277832 -0.05043288 0.16081092 -0.07135782 249 LYS BBB CB +4811 C CG . LYS B 249 ? 1.13846409 0.76699561 1.00643253 -0.03931832 0.17316236 -0.06544725 249 LYS BBB CG +4812 C CD . LYS B 249 ? 1.10546875 0.77106142 1.00655460 -0.03073990 0.15361539 -0.05856166 249 LYS BBB CD +4813 C CE . LYS B 249 ? 1.09789538 0.77547777 1.04010725 -0.02095345 0.16337720 -0.05175015 249 LYS BBB CE +4814 N NZ . LYS B 249 ? 1.06619060 0.77568638 1.03339410 -0.01441532 0.14336652 -0.04554544 249 LYS BBB NZ +4815 N N . ILE B 250 ? 1.20684481 0.75704741 0.91837734 -0.08278050 0.15237838 -0.08674495 250 ILE BBB N +4816 C CA . ILE B 250 ? 1.23494840 0.77422905 0.90964425 -0.09388497 0.13639136 -0.08905281 250 ILE BBB CA +4817 C C . ILE B 250 ? 1.30458856 0.80184186 0.93964112 -0.10339205 0.15531303 -0.09468453 250 ILE BBB C +4818 O O . ILE B 250 ? 1.35189664 0.81882167 0.96944088 -0.10817762 0.17595805 -0.09958544 250 ILE BBB O +4819 C CB . ILE B 250 ? 1.22690165 0.76547545 0.88255590 -0.10304709 0.11770120 -0.09063633 250 ILE BBB CB +4820 C CG1 . ILE B 250 ? 1.16947651 0.74811292 0.86364555 -0.09358071 0.10036354 -0.08505081 250 ILE BBB CG1 +4821 C CG2 . ILE B 250 ? 1.24258661 0.76617366 0.85927290 -0.11602018 0.10129763 -0.09205695 250 ILE BBB CG2 +4822 C CD1 . ILE B 250 ? 1.16501367 0.74321419 0.84776348 -0.10102254 0.08629344 -0.08625760 250 ILE BBB CD1 +4823 N N . SER B 251 ? 1.35498333 0.84928322 0.97503662 -0.10630773 0.14878735 -0.09395742 251 SER BBB N +4824 C CA . SER B 251 ? 1.44999409 0.90515769 1.03333282 -0.11445232 0.16705570 -0.09864850 251 SER BBB CA +4825 C C . SER B 251 ? 1.53016973 0.95413613 1.05736923 -0.13226554 0.15530631 -0.10310155 251 SER BBB C +4826 O O . SER B 251 ? 1.60934567 0.99018186 1.09593368 -0.14311771 0.17265025 -0.10934473 251 SER BBB O +4827 C CB . SER B 251 ? 1.44031286 0.90790606 1.03999829 -0.10726448 0.16899261 -0.09505923 251 SER BBB CB +4828 O OG . SER B 251 ? 1.43912160 0.92976421 1.03871274 -0.10830949 0.14166246 -0.09126486 251 SER BBB OG +4829 N N . SER B 252 ? 1.52423024 0.96904266 1.04969811 -0.13557434 0.12597035 -0.09936143 252 SER BBB N +4830 C CA . SER B 252 ? 1.55702925 0.97752368 1.03493011 -0.15258729 0.10932141 -0.10136369 252 SER BBB CA +4831 C C . SER B 252 ? 1.60719705 1.00186133 1.05980194 -0.16278741 0.11422481 -0.10651494 252 SER BBB C +4832 O O . SER B 252 ? 1.55974913 0.97589087 1.04085481 -0.15662281 0.11074287 -0.10527951 252 SER BBB O +4833 C CB . SER B 252 ? 1.52117133 0.97513890 1.01503813 -0.15173545 0.07767488 -0.09479657 252 SER BBB CB +4834 O OG . SER B 252 ? 1.54421234 0.97883779 0.99980611 -0.16802520 0.05885659 -0.09521272 252 SER BBB OG +4835 N N . GLU B 253 ? 1.69664025 1.04347229 1.09354997 -0.17903957 0.12221046 -0.11230776 253 GLU BBB N +4836 C CA . GLU B 253 ? 1.74670100 1.06120062 1.11235189 -0.19058374 0.13009106 -0.11826425 253 GLU BBB CA +4837 C C . GLU B 253 ? 1.73070931 1.05457532 1.08626044 -0.20076731 0.09901945 -0.11551711 253 GLU BBB C +4838 O O . GLU B 253 ? 1.67974710 1.00435412 1.04037154 -0.20255220 0.09827509 -0.11726201 253 GLU BBB O +4839 C CB . GLU B 253 ? 1.86248827 1.11924541 1.16942620 -0.20492300 0.15101475 -0.12553199 253 GLU BBB CB +4840 C CG . GLU B 253 ? 1.94535899 1.16499221 1.22614110 -0.21296456 0.17210658 -0.13302672 253 GLU BBB CG +4841 C CD . GLU B 253 ? 2.00641584 1.20155096 1.24311459 -0.23198441 0.15334341 -0.13559936 253 GLU BBB CD +4842 O OE1 . GLU B 253 ? 2.00003266 1.20803416 1.25430810 -0.23053505 0.14872234 -0.13585027 253 GLU BBB OE1 +4843 O OE2 . GLU B 253 ? 2.05082750 1.21291685 1.23518419 -0.24872679 0.14318943 -0.13703418 253 GLU BBB OE2 +4844 N N . SER B 254 ? 1.75104737 1.08204222 1.09428823 -0.20735714 0.07375270 -0.11064783 254 SER BBB N +4845 C CA . SER B 254 ? 1.73317957 1.07839644 1.07543170 -0.21573928 0.04216417 -0.10580333 254 SER BBB CA +4846 C C . SER B 254 ? 1.65976226 1.05471182 1.06066120 -0.20056397 0.03235925 -0.10074426 254 SER BBB C +4847 O O . SER B 254 ? 1.63667846 1.03928304 1.04249465 -0.20538631 0.01749252 -0.09924125 254 SER BBB O +4848 C CB . SER B 254 ? 1.72535610 1.07136655 1.05026114 -0.22366539 0.01875087 -0.10015360 254 SER BBB CB +4849 O OG . SER B 254 ? 1.79322934 1.08845460 1.05488455 -0.24283579 0.02065553 -0.10424155 254 SER BBB OG +4850 N N . ALA B 255 ? 1.60002875 1.02706194 1.04395747 -0.18287618 0.04065596 -0.09795631 255 ALA BBB N +4851 C CA . ALA B 255 ? 1.53584719 1.00776243 1.03331554 -0.16802913 0.03345925 -0.09323756 255 ALA BBB CA +4852 C C . ALA B 255 ? 1.51777172 0.98670900 1.02733302 -0.16401696 0.04942200 -0.09722345 255 ALA BBB C +4853 O O . ALA B 255 ? 1.49390018 0.98543525 1.02764928 -0.16070142 0.03796309 -0.09457114 255 ALA BBB O +4854 C CB . ALA B 255 ? 1.49070787 0.99119228 1.02418792 -0.15227968 0.03911239 -0.08965996 255 ALA BBB CB +4855 N N . ARG B 256 ? 1.52477503 0.96500087 1.01824927 -0.16426823 0.07679128 -0.10328554 256 ARG BBB N +4856 C CA . ARG B 256 ? 1.53067327 0.96806431 1.03938496 -0.15883452 0.09530125 -0.10653124 256 ARG BBB CA +4857 C C . ARG B 256 ? 1.54785967 0.96007383 1.02485275 -0.17333885 0.09012061 -0.11067851 256 ARG BBB C +4858 O O . ARG B 256 ? 1.48750782 0.91344845 0.98652393 -0.16893430 0.09017865 -0.11040470 256 ARG BBB O +4859 C CB . ARG B 256 ? 1.58761370 1.00068212 1.09100151 -0.15475433 0.12750863 -0.11092825 256 ARG BBB CB +4860 C CG . ARG B 256 ? 1.59111941 1.00517321 1.11909497 -0.14647448 0.14855276 -0.11269005 256 ARG BBB CG +4861 C CD . ARG B 256 ? 1.62621772 1.00761139 1.14236224 -0.14579751 0.18183626 -0.11728792 256 ARG BBB CD +4862 N NE . ARG B 256 ? 1.62821960 1.01623869 1.15563667 -0.13883650 0.18813118 -0.11457418 256 ARG BBB NE +4863 C CZ . ARG B 256 ? 1.65097857 1.00750780 1.14000618 -0.14788716 0.19567987 -0.11799022 256 ARG BBB CZ +4864 N NH1 . ARG B 256 ? 1.70283568 1.01632643 1.13570368 -0.16535217 0.19747072 -0.12435173 256 ARG BBB NH1 +4865 N NH2 . ARG B 256 ? 1.61118007 0.97824115 1.11696434 -0.13993274 0.20112641 -0.11485659 256 ARG BBB NH2 +4866 N N . ASN B 257 ? 1.60370219 0.97768062 1.02786565 -0.19113129 0.08562818 -0.11437101 257 ASN BBB N +4867 C CA . ASN B 257 ? 1.65791917 1.00126100 1.04568744 -0.20705588 0.08226165 -0.11892616 257 ASN BBB CA +4868 C C . ASN B 257 ? 1.64108133 1.01057386 1.04299760 -0.21100506 0.05024262 -0.11307204 257 ASN BBB C +4869 O O . ASN B 257 ? 1.66255784 1.02489138 1.05853474 -0.21779543 0.04593669 -0.11488283 257 ASN BBB O +4870 C CB . ASN B 257 ? 1.71545446 1.00445509 1.03853178 -0.22569767 0.09005234 -0.12501727 257 ASN BBB CB +4871 C CG . ASN B 257 ? 1.75330806 1.03354621 1.04384208 -0.24145553 0.06018281 -0.12138882 257 ASN BBB CG +4872 O OD1 . ASN B 257 ? 1.79275322 1.06829417 1.06919777 -0.24339001 0.05551788 -0.11923807 257 ASN BBB OD1 +4873 N ND2 . ASN B 257 ? 1.77054083 1.04777145 1.04954028 -0.25319675 0.03962556 -0.12013658 257 ASN BBB ND2 +4874 N N . TYR B 258 ? 1.61513650 1.01449418 1.03737807 -0.20659962 0.02887821 -0.10581935 258 TYR BBB N +4875 C CA . TYR B 258 ? 1.60878301 1.03693473 1.05286956 -0.20803711 0.00003808 -0.09890494 258 TYR BBB CA +4876 C C . TYR B 258 ? 1.57600105 1.03693295 1.06702352 -0.19415742 0.00357721 -0.09734039 258 TYR BBB C +4877 O O . TYR B 258 ? 1.56952238 1.03410184 1.06444752 -0.19967121 -0.00827020 -0.09626782 258 TYR BBB O +4878 C CB . TYR B 258 ? 1.59733617 1.05026972 1.05695426 -0.20412821 -0.01871539 -0.09146931 258 TYR BBB CB +4879 C CG . TYR B 258 ? 1.60171354 1.08882225 1.09315825 -0.20252848 -0.04576446 -0.08315982 258 TYR BBB CG +4880 C CD1 . TYR B 258 ? 1.63533425 1.11200643 1.11087978 -0.21721649 -0.06555897 -0.08091506 258 TYR BBB CD1 +4881 C CD2 . TYR B 258 ? 1.59292102 1.12152648 1.13064492 -0.18680876 -0.05127694 -0.07717649 258 TYR BBB CD2 +4882 C CE1 . TYR B 258 ? 1.63239264 1.14026129 1.14089787 -0.21549231 -0.08907236 -0.07250670 258 TYR BBB CE1 +4883 C CE2 . TYR B 258 ? 1.57665634 1.13467264 1.14436042 -0.18509708 -0.07350148 -0.06948347 258 TYR BBB CE2 +4884 C CZ . TYR B 258 ? 1.58850527 1.13681316 1.14342248 -0.19908628 -0.09202805 -0.06688841 258 TYR BBB CZ +4885 O OH . TYR B 258 ? 1.56233454 1.13987780 1.15088689 -0.19698246 -0.11267400 -0.05852184 258 TYR BBB OH +4886 N N . ILE B 259 ? 1.54164028 1.02524519 1.06762576 -0.17670920 0.01951754 -0.09682484 259 ILE BBB N +4887 C CA . ILE B 259 ? 1.52275252 1.03626359 1.09213448 -0.16300833 0.02383427 -0.09488700 259 ILE BBB CA +4888 C C . ILE B 259 ? 1.52787566 1.01803100 1.08366263 -0.16784382 0.03923464 -0.10086028 259 ILE BBB C +4889 O O . ILE B 259 ? 1.54132795 1.04561436 1.11565638 -0.16622864 0.03260636 -0.09944624 259 ILE BBB O +4890 C CB . ILE B 259 ? 1.51498556 1.05339086 1.12040150 -0.14506689 0.03706440 -0.09260772 259 ILE BBB CB +4891 C CG1 . ILE B 259 ? 1.49737692 1.07319522 1.13402283 -0.13649464 0.01810875 -0.08521486 259 ILE BBB CG1 +4892 C CG2 . ILE B 259 ? 1.48127759 1.02914095 1.11437118 -0.13418588 0.05398043 -0.09372515 259 ILE BBB CG2 +4893 C CD1 . ILE B 259 ? 1.53468287 1.10437262 1.15093684 -0.14347596 0.00555151 -0.08315604 259 ILE BBB CD1 +4894 N N . GLN B 260 ? 1.56533813 1.01867151 1.08893704 -0.17369343 0.06106233 -0.10752378 260 GLN BBB N +4895 C CA . GLN B 260 ? 1.59056377 1.01840997 1.10032117 -0.17790629 0.07963528 -0.11365190 260 GLN BBB CA +4896 C C . GLN B 260 ? 1.58197069 0.99728435 1.06963682 -0.19269116 0.06254929 -0.11480580 260 GLN BBB C +4897 O O . GLN B 260 ? 1.63010764 1.04349828 1.12585735 -0.19203502 0.06966255 -0.11705583 260 GLN BBB O +4898 C CB . GLN B 260 ? 1.66486979 1.04973531 1.13743782 -0.18427122 0.10546421 -0.12062844 260 GLN BBB CB +4899 C CG . GLN B 260 ? 1.68389761 1.07887256 1.18765497 -0.16799486 0.13066722 -0.12010689 260 GLN BBB CG +4900 C CD . GLN B 260 ? 1.76274025 1.11668980 1.23405719 -0.17315657 0.15737367 -0.12603891 260 GLN BBB CD +4901 O OE1 . GLN B 260 ? 1.78566718 1.13981712 1.27977705 -0.16215318 0.18198523 -0.12625557 260 GLN BBB OE1 +4902 N NE2 . GLN B 260 ? 1.81131947 1.12830997 1.22941291 -0.19024205 0.15330203 -0.13041207 260 GLN BBB NE2 +4903 N N . SER B 261 ? 1.53653884 0.94362831 0.99795002 -0.20614152 0.03949060 -0.11260936 261 SER BBB N +4904 C CA . SER B 261 ? 1.52754557 0.92099053 0.96710694 -0.22199842 0.02098012 -0.11269828 261 SER BBB CA +4905 C C . SER B 261 ? 1.47620106 0.90830386 0.96111304 -0.21338493 0.00695093 -0.10714261 261 SER BBB C +4906 O O . SER B 261 ? 1.46080220 0.88344646 0.93986917 -0.22066844 0.00444124 -0.10913663 261 SER BBB O +4907 C CB . SER B 261 ? 1.52018452 0.89840198 0.92595136 -0.23781170 -0.00212584 -0.10978023 261 SER BBB CB +4908 O OG . SER B 261 ? 1.47615445 0.89262581 0.91567647 -0.22911219 -0.02156459 -0.10119122 261 SER BBB OG +4909 N N . LEU B 262 ? 1.42196131 0.89568710 0.95077848 -0.19819884 -0.00107547 -0.10039569 262 LEU BBB N +4910 C CA . LEU B 262 ? 1.38812923 0.89777690 0.95944417 -0.18971351 -0.01366425 -0.09474112 262 LEU BBB CA +4911 C C . LEU B 262 ? 1.36644602 0.87501562 0.95122194 -0.18370470 0.00388349 -0.09869162 262 LEU BBB C +4912 O O . LEU B 262 ? 1.35739028 0.85968828 0.94574577 -0.17505804 0.02736576 -0.10254897 262 LEU BBB O +4913 C CB . LEU B 262 ? 1.37142372 0.92063177 0.98393571 -0.17325276 -0.01846297 -0.08827975 262 LEU BBB CB +4914 C CG . LEU B 262 ? 1.37513709 0.93905097 0.99155718 -0.17730206 -0.04293086 -0.08130802 262 LEU BBB CG +4915 C CD1 . LEU B 262 ? 1.37734771 0.94277668 0.99388909 -0.18892911 -0.06546499 -0.07711163 262 LEU BBB CD1 +4916 C CD2 . LEU B 262 ? 1.40568233 0.94466138 0.98498762 -0.18630874 -0.04299960 -0.08318587 262 LEU BBB CD2 +4917 N N . ALA B 263 ? 1.34096313 0.85611230 0.93529105 -0.18840119 -0.00805697 -0.09695810 263 ALA BBB N +4918 C CA . ALA B 263 ? 1.29270041 0.80693716 0.89957267 -0.18390861 0.00609530 -0.10015731 263 ALA BBB CA +4919 C C . ALA B 263 ? 1.20288098 0.75258511 0.85646969 -0.16344330 0.01483911 -0.09633407 263 ALA BBB C +4920 O O . ALA B 263 ? 1.17816567 0.75721776 0.85793889 -0.15485816 0.00314095 -0.09020653 263 ALA BBB O +4921 C CB . ALA B 263 ? 1.31254506 0.82578927 0.91863310 -0.19459870 -0.01081186 -0.09855555 263 ALA BBB CB +4922 N N . GLN B 264 ? 1.17277479 0.71780938 0.83541155 -0.15647012 0.03529344 -0.09972303 264 GLN BBB N +4923 C CA . GLN B 264 ? 1.10566187 0.67866725 0.80792069 -0.13815692 0.04556985 -0.09617943 264 GLN BBB CA +4924 C C . GLN B 264 ? 1.04259062 0.64963681 0.77905440 -0.13121933 0.02870743 -0.08957197 264 GLN BBB C +4925 O O . GLN B 264 ? 1.05664718 0.66362119 0.79075754 -0.13957964 0.01480763 -0.08861159 264 GLN BBB O +4926 C CB . GLN B 264 ? 1.11824775 0.67793679 0.82372504 -0.13383518 0.06884133 -0.10012702 264 GLN BBB CB +4927 C CG . GLN B 264 ? 1.16779089 0.69233400 0.84268606 -0.13942543 0.08997175 -0.10656600 264 GLN BBB CG +4928 C CD . GLN B 264 ? 1.15844715 0.68734252 0.83528924 -0.13329181 0.09461136 -0.10494483 264 GLN BBB CD +4929 O OE1 . GLN B 264 ? 1.12837017 0.68542337 0.83938301 -0.11893221 0.09552735 -0.09963323 264 GLN BBB OE1 +4930 N NE2 . GLN B 264 ? 1.18440771 0.68410540 0.82314754 -0.14478059 0.09720801 -0.10938560 264 GLN BBB NE2 +4931 N N . MET B 265 ? 0.97006309 0.60467988 0.73799741 -0.11622197 0.03064730 -0.08482450 265 MET BBB N +4932 C CA . MET B 265 ? 0.90927452 0.57488388 0.70943981 -0.10805851 0.01814185 -0.07859736 265 MET BBB CA +4933 C C . MET B 265 ? 0.82964665 0.51364362 0.65788996 -0.09215451 0.03009383 -0.07573940 265 MET BBB C +4934 O O . MET B 265 ? 0.79711640 0.48254153 0.62684214 -0.08626137 0.03752971 -0.07533545 265 MET BBB O +4935 C CB . MET B 265 ? 0.93419522 0.61435884 0.73752642 -0.10961678 -0.00025336 -0.07414703 265 MET BBB CB +4936 C CG . MET B 265 ? 0.98309463 0.64985377 0.76488280 -0.12524453 -0.01688169 -0.07436921 265 MET BBB CG +4937 S SD . MET B 265 ? 1.04034448 0.71451473 0.83745646 -0.13038348 -0.02883823 -0.07165056 265 MET BBB SD +4938 C CE . MET B 265 ? 0.98048007 0.69166458 0.82269937 -0.11303522 -0.02948438 -0.06507042 265 MET BBB CE +4939 N N . PRO B 266 ? 0.79606926 0.49323601 0.64683509 -0.08526368 0.03228943 -0.07331870 266 PRO BBB N +4940 C CA . PRO B 266 ? 0.76941514 0.48307440 0.64561105 -0.07115293 0.04142236 -0.06955383 266 PRO BBB CA +4941 C C . PRO B 266 ? 0.73603636 0.47491261 0.63121682 -0.06304830 0.03032040 -0.06383706 266 PRO BBB C +4942 O O . PRO B 266 ? 0.72957700 0.47856337 0.62808365 -0.06604623 0.01602310 -0.06168256 266 PRO BBB O +4943 C CB . PRO B 266 ? 0.75779212 0.47385013 0.64688230 -0.06880901 0.04560814 -0.06896469 266 PRO BBB CB +4944 C CG . PRO B 266 ? 0.76274288 0.47611171 0.64367014 -0.07911615 0.03196332 -0.06997643 266 PRO BBB CG +4945 C CD . PRO B 266 ? 0.78434175 0.47949111 0.63647133 -0.09124917 0.02627276 -0.07377416 266 PRO BBB CD +4946 N N . LYS B 267 ? 0.73065823 0.47863537 0.63899273 -0.05314480 0.03728267 -0.06103202 267 LYS BBB N +4947 C CA . LYS B 267 ? 0.72668564 0.49694023 0.65279078 -0.04500391 0.02856571 -0.05565198 267 LYS BBB CA +4948 C C . LYS B 267 ? 0.73555839 0.51928091 0.67922139 -0.04025697 0.02446560 -0.05211005 267 LYS BBB C +4949 O O . LYS B 267 ? 0.75549775 0.53800082 0.70820206 -0.03576741 0.03328310 -0.05119086 267 LYS BBB O +4950 C CB . LYS B 267 ? 0.72319913 0.49878225 0.66044682 -0.03609683 0.03681908 -0.05285677 267 LYS BBB CB +4951 C CG . LYS B 267 ? 0.71246707 0.50814271 0.66376275 -0.02909861 0.02737225 -0.04775390 267 LYS BBB CG +4952 C CD . LYS B 267 ? 0.71294349 0.51850677 0.68338239 -0.01916810 0.03236573 -0.04257663 267 LYS BBB CD +4953 C CE . LYS B 267 ? 0.71364927 0.53649765 0.69410700 -0.01383769 0.02197473 -0.03792468 267 LYS BBB CE +4954 N NZ . LYS B 267 ? 0.71108234 0.54252130 0.70667940 -0.00679738 0.02231553 -0.03274835 267 LYS BBB NZ +4955 N N . MET B 268 ? 0.73657298 0.53232044 0.68567389 -0.04114786 0.01191226 -0.04972953 268 MET BBB N +4956 C CA . MET B 268 ? 0.72166884 0.52808994 0.68618602 -0.03745448 0.00882446 -0.04652267 268 MET BBB CA +4957 C C . MET B 268 ? 0.69916260 0.51727819 0.67808318 -0.02672423 0.01237549 -0.04205139 268 MET BBB C +4958 O O . MET B 268 ? 0.70843720 0.52953172 0.68750578 -0.02271804 0.01376117 -0.04079584 268 MET BBB O +4959 C CB . MET B 268 ? 0.74374962 0.55883098 0.71237838 -0.04126571 -0.00411653 -0.04454327 268 MET BBB CB +4960 C CG . MET B 268 ? 0.77791429 0.58367282 0.73933542 -0.05177833 -0.00971243 -0.04677846 268 MET BBB CG +4961 S SD . MET B 268 ? 0.82903910 0.64676178 0.80212712 -0.05582752 -0.02550746 -0.04230081 268 MET BBB SD +4962 C CE . MET B 268 ? 0.86424339 0.66656077 0.82420206 -0.07047248 -0.03315748 -0.04487866 268 MET BBB CE +4963 N N . ASN B 269 ? 0.71838045 0.54167229 0.70853162 -0.02280998 0.01358353 -0.03943677 269 ASN BBB N +4964 C CA . ASN B 269 ? 0.71675467 0.54921770 0.71770066 -0.01410506 0.01486990 -0.03460921 269 ASN BBB CA +4965 C C . ASN B 269 ? 0.69010645 0.53309679 0.69525909 -0.01282451 0.00620580 -0.03205595 269 ASN BBB C +4966 O O . ASN B 269 ? 0.67178380 0.51674277 0.68139941 -0.01542769 0.00284848 -0.03184667 269 ASN BBB O +4967 C CB . ASN B 269 ? 0.75100243 0.58092159 0.75911784 -0.01113475 0.02129979 -0.03304502 269 ASN BBB CB +4968 C CG . ASN B 269 ? 0.79922807 0.63416237 0.81479686 -0.00308148 0.02343765 -0.02770415 269 ASN BBB CG +4969 O OD1 . ASN B 269 ? 0.86960864 0.70300061 0.88719422 0.00011199 0.02747692 -0.02591783 269 ASN BBB OD1 +4970 N ND2 . ASN B 269 ? 0.81173658 0.65124190 0.83152449 -0.00022845 0.02097708 -0.02464691 269 ASN BBB ND2 +4971 N N . PHE B 270 ? 0.67424691 0.52339989 0.67931271 -0.00891588 0.00326556 -0.02983278 270 PHE BBB N +4972 C CA . PHE B 270 ? 0.65796947 0.51528931 0.66539133 -0.00823133 -0.00386338 -0.02792934 270 PHE BBB CA +4973 C C . PHE B 270 ? 0.67515999 0.53537911 0.68953443 -0.00411774 -0.00257571 -0.02454671 270 PHE BBB C +4974 O O . PHE B 270 ? 0.67609620 0.54044199 0.69464409 -0.00475062 -0.00602402 -0.02340597 270 PHE BBB O +4975 C CB . PHE B 270 ? 0.62996894 0.49159762 0.63423014 -0.00557563 -0.00676224 -0.02676023 270 PHE BBB CB +4976 C CG . PHE B 270 ? 0.62468863 0.48331514 0.62110865 -0.01002986 -0.00855217 -0.02993567 270 PHE BBB CG +4977 C CD1 . PHE B 270 ? 0.63269532 0.48182288 0.62189734 -0.01602376 -0.00587620 -0.03384340 270 PHE BBB CD1 +4978 C CD2 . PHE B 270 ? 0.59830135 0.46170899 0.59253204 -0.00877601 -0.01258374 -0.02911262 270 PHE BBB CD2 +4979 C CE1 . PHE B 270 ? 0.62278831 0.46580946 0.60090792 -0.02082176 -0.00676445 -0.03683999 270 PHE BBB CE1 +4980 C CE2 . PHE B 270 ? 0.60197723 0.46106726 0.58759117 -0.01292538 -0.01343357 -0.03192977 270 PHE BBB CE2 +4981 C CZ . PHE B 270 ? 0.61577618 0.46394613 0.59239966 -0.01905185 -0.01033503 -0.03579182 270 PHE BBB CZ +4982 N N . ALA B 271 ? 0.71910220 0.57592911 0.73481899 -0.00008849 0.00301377 -0.02256078 271 ALA BBB N +4983 C CA . ALA B 271 ? 0.73407269 0.59019804 0.75278211 0.00325504 0.00534076 -0.01944190 271 ALA BBB CA +4984 C C . ALA B 271 ? 0.74488640 0.60026020 0.77029026 0.00009301 0.00663944 -0.02063374 271 ALA BBB C +4985 O O . ALA B 271 ? 0.75804555 0.61404967 0.78719246 0.00160815 0.00763057 -0.01853248 271 ALA BBB O +4986 C CB . ALA B 271 ? 0.74389899 0.59518999 0.76225543 0.00705663 0.01036949 -0.01679481 271 ALA BBB CB +4987 N N . ASN B 272 ? 0.75983006 0.61254209 0.78678417 -0.00473397 0.00707563 -0.02380233 272 ASN BBB N +4988 C CA . ASN B 272 ? 0.78370804 0.63581419 0.81897509 -0.00879984 0.00689007 -0.02443720 272 ASN BBB CA +4989 C C . ASN B 272 ? 0.78677487 0.64480358 0.82713532 -0.01287596 -0.00094075 -0.02409682 272 ASN BBB C +4990 O O . ASN B 272 ? 0.86571050 0.72620881 0.91803390 -0.01390414 -0.00140330 -0.02200008 272 ASN BBB O +4991 C CB . ASN B 272 ? 0.80402851 0.64922267 0.83740604 -0.01347359 0.00953469 -0.02773451 272 ASN BBB CB +4992 C CG . ASN B 272 ? 0.80407512 0.64367270 0.83616787 -0.00910021 0.01812036 -0.02714109 272 ASN BBB CG +4993 O OD1 . ASN B 272 ? 0.75957668 0.59930801 0.79576147 -0.00432707 0.02202855 -0.02397722 272 ASN BBB OD1 +4994 N ND2 . ASN B 272 ? 0.80798447 0.64128482 0.83395022 -0.01081538 0.02170594 -0.02981756 272 ASN BBB ND2 +4995 N N . VAL B 273 ? 0.77636397 0.63639104 0.80919856 -0.01507460 -0.00663799 -0.02555145 273 VAL BBB N +4996 C CA . VAL B 273 ? 0.76305568 0.62849617 0.80015826 -0.01911903 -0.01498347 -0.02460273 273 VAL BBB CA +4997 C C . VAL B 273 ? 0.74531525 0.61702627 0.78936958 -0.01399690 -0.01453648 -0.02104632 273 VAL BBB C +4998 O O . VAL B 273 ? 0.74996203 0.62627697 0.80589533 -0.01591645 -0.01818202 -0.01850318 273 VAL BBB O +4999 C CB . VAL B 273 ? 0.75875682 0.62226653 0.78316587 -0.02313118 -0.02021494 -0.02734451 273 VAL BBB CB +5000 C CG1 . VAL B 273 ? 0.74483109 0.61420530 0.77274692 -0.02658528 -0.02941265 -0.02550165 273 VAL BBB CG1 +5001 C CG2 . VAL B 273 ? 0.75752825 0.61111575 0.77255481 -0.02972168 -0.01964880 -0.03121615 273 VAL BBB CG2 +5002 N N . PHE B 274 ? 0.75022042 0.62104666 0.78703475 -0.00799464 -0.01015483 -0.02045853 274 PHE BBB N +5003 C CA . PHE B 274 ? 0.74521863 0.61816549 0.78368217 -0.00368449 -0.00852296 -0.01763990 274 PHE BBB CA +5004 C C . PHE B 274 ? 0.79000664 0.65681916 0.82810754 0.00045762 -0.00030674 -0.01589856 274 PHE BBB C +5005 O O . PHE B 274 ? 0.80951887 0.67237431 0.83727777 0.00414971 0.00197056 -0.01504511 274 PHE BBB O +5006 C CB . PHE B 274 ? 0.71059823 0.58543968 0.73847204 -0.00147571 -0.01162832 -0.01793073 274 PHE BBB CB +5007 C CG . PHE B 274 ? 0.68450594 0.56362092 0.71056962 -0.00550376 -0.01873401 -0.01972704 274 PHE BBB CG +5008 C CD1 . PHE B 274 ? 0.65115935 0.53543395 0.68414235 -0.00778446 -0.02374715 -0.01835093 274 PHE BBB CD1 +5009 C CD2 . PHE B 274 ? 0.64541447 0.52199566 0.66312110 -0.00727535 -0.01961400 -0.02244370 274 PHE BBB CD2 +5010 C CE1 . PHE B 274 ? 0.63928783 0.52605712 0.66870308 -0.01200923 -0.03083295 -0.01959037 274 PHE BBB CE1 +5011 C CE2 . PHE B 274 ? 0.62422752 0.50183368 0.63722938 -0.01155755 -0.02517298 -0.02425546 274 PHE BBB CE2 +5012 C CZ . PHE B 274 ? 0.63729060 0.51995468 0.65515459 -0.01409428 -0.03144925 -0.02279932 274 PHE BBB CZ +5013 N N . ILE B 275 ? 0.84116185 0.70653939 0.89094788 -0.00069285 0.00362439 -0.01485777 275 ILE BBB N +5014 C CA . ILE B 275 ? 0.87141579 0.72931033 0.92074120 0.00234440 0.01224705 -0.01357599 275 ILE BBB CA +5015 C C . ILE B 275 ? 0.85500610 0.70752114 0.89953303 0.00612148 0.01775779 -0.01103042 275 ILE BBB C +5016 O O . ILE B 275 ? 0.88022250 0.73535651 0.93202966 0.00573283 0.01771706 -0.00978519 275 ILE BBB O +5017 C CB . ILE B 275 ? 0.94157594 0.79940069 1.00625217 -0.00067896 0.01485969 -0.01341153 275 ILE BBB CB +5018 C CG1 . ILE B 275 ? 0.98696995 0.83625764 1.05023623 0.00228123 0.02429148 -0.01249547 275 ILE BBB CG1 +5019 C CG2 . ILE B 275 ? 0.93936801 0.80204916 1.02168703 -0.00267474 0.01375903 -0.01088037 275 ILE BBB CG2 +5020 C CD1 . ILE B 275 ? 0.98889226 0.83417439 1.04051590 0.00352184 0.02504648 -0.01402500 275 ILE BBB CD1 +5021 N N . GLY B 276 ? 0.83965415 0.68315554 0.87077063 0.00931479 0.02247083 -0.00997000 276 GLY BBB N +5022 C CA . GLY B 276 ? 0.82616627 0.65995902 0.84603035 0.01178991 0.02781258 -0.00783427 276 GLY BBB CA +5023 C C . GLY B 276 ? 0.81354213 0.64798951 0.81955278 0.01238830 0.02151564 -0.00760989 276 GLY BBB C +5024 O O . GLY B 276 ? 0.81424797 0.63818848 0.80525231 0.01356771 0.02433718 -0.00591449 276 GLY BBB O +5025 N N . ALA B 277 ? 0.74604207 0.59123701 0.75578845 0.01100800 0.01313058 -0.00929802 277 ALA BBB N +5026 C CA . ALA B 277 ? 0.73028606 0.57800138 0.73115420 0.01125387 0.00710862 -0.00916925 277 ALA BBB CA +5027 C C . ALA B 277 ? 0.73242712 0.57428557 0.71867061 0.01284452 0.00446742 -0.00710793 277 ALA BBB C +5028 O O . ALA B 277 ? 0.77550590 0.61552459 0.76188266 0.01362493 0.00521116 -0.00621389 277 ALA BBB O +5029 C CB . ALA B 277 ? 0.72712457 0.58638704 0.73620141 0.00909113 0.00006547 -0.01141529 277 ALA BBB CB +5030 N N . ASN B 278 ? 0.71901369 0.55781293 0.69376338 0.01296566 0.00089576 -0.00582378 278 ASN BBB N +5031 C CA . ASN B 278 ? 0.71635675 0.55084884 0.67904872 0.01349214 -0.00461415 -0.00277865 278 ASN BBB CA +5032 C C . ASN B 278 ? 0.69427967 0.53786963 0.66669285 0.01414178 -0.00905024 -0.00268123 278 ASN BBB C +5033 O O . ASN B 278 ? 0.66576886 0.51905602 0.64705336 0.01344604 -0.01155664 -0.00533045 278 ASN BBB O +5034 C CB . ASN B 278 ? 0.72662222 0.55973262 0.67920136 0.01250385 -0.00964753 -0.00216039 278 ASN BBB CB +5035 C CG . ASN B 278 ? 0.72433317 0.55097151 0.66375256 0.01198532 -0.01660749 0.00214064 278 ASN BBB CG +5036 O OD1 . ASN B 278 ? 0.73906016 0.56855500 0.68342257 0.01290963 -0.02023064 0.00483226 278 ASN BBB OD1 +5037 N ND2 . ASN B 278 ? 0.73129332 0.54849744 0.65459979 0.01008675 -0.01870461 0.00329984 278 ASN BBB ND2 +5038 N N . PRO B 279 ? 0.68444139 0.52380133 0.65538645 0.01531621 -0.00934973 0.00065089 279 PRO BBB N +5039 C CA . PRO B 279 ? 0.66304243 0.50936776 0.64476287 0.01624266 -0.01152887 0.00131916 279 PRO BBB CA +5040 C C . PRO B 279 ? 0.63177168 0.48529497 0.61640882 0.01610396 -0.01813624 0.00194023 279 PRO BBB C +5041 O O . PRO B 279 ? 0.62319076 0.48317483 0.61804324 0.01626443 -0.01744555 0.00022704 279 PRO BBB O +5042 C CB . PRO B 279 ? 0.67370301 0.51253974 0.65218925 0.01764784 -0.01187474 0.00685018 279 PRO BBB CB +5043 C CG . PRO B 279 ? 0.68683958 0.51436996 0.65353638 0.01716918 -0.00694851 0.00710024 279 PRO BBB CG +5044 C CD . PRO B 279 ? 0.67359078 0.49994552 0.63276494 0.01565309 -0.00664524 0.00423863 279 PRO BBB CD +5045 N N . LEU B 280 ? 0.60962254 0.46021706 0.58421010 0.01544126 -0.02381650 0.00440972 280 LEU BBB N +5046 C CA . LEU B 280 ? 0.58126509 0.43815649 0.55876547 0.01518358 -0.03042065 0.00554129 280 LEU BBB CA +5047 C C . LEU B 280 ? 0.53655666 0.40125138 0.51848948 0.01428155 -0.02905825 0.00004103 280 LEU BBB C +5048 O O . LEU B 280 ? 0.50223637 0.37369281 0.49186501 0.01439259 -0.03090028 -0.00072472 280 LEU BBB O +5049 C CB . LEU B 280 ? 0.59449470 0.44393250 0.55764627 0.01369886 -0.03715384 0.00957821 280 LEU BBB CB +5050 C CG . LEU B 280 ? 0.61562771 0.45618129 0.57263911 0.01340414 -0.04158704 0.01650077 280 LEU BBB CG +5051 C CD1 . LEU B 280 ? 0.62325555 0.45367172 0.56180561 0.01020719 -0.04939826 0.02016966 280 LEU BBB CD1 +5052 C CD2 . LEU B 280 ? 0.61248326 0.46041250 0.58707654 0.01524102 -0.04495849 0.02113007 280 LEU BBB CD2 +5053 N N . ALA B 281 ? 0.53174895 0.39467794 0.50967526 0.01325743 -0.02544212 -0.00321657 281 ALA BBB N +5054 C CA . ALA B 281 ? 0.51725173 0.38710660 0.50042564 0.01190429 -0.02501709 -0.00738403 281 ALA BBB CA +5055 C C . ALA B 281 ? 0.50256240 0.37701124 0.49517035 0.01105030 -0.02274192 -0.01016242 281 ALA BBB C +5056 O O . ALA B 281 ? 0.51104414 0.39045924 0.50656056 0.00987112 -0.02477293 -0.01213231 281 ALA BBB O +5057 C CB . ALA B 281 ? 0.51217401 0.37870151 0.49324542 0.01114548 -0.02109913 -0.00870133 281 ALA BBB CB +5058 N N . VAL B 282 ? 0.50298572 0.37389147 0.49854797 0.01121285 -0.01803617 -0.01038790 282 VAL BBB N +5059 C CA . VAL B 282 ? 0.50491166 0.37700456 0.50666249 0.00956274 -0.01509495 -0.01324873 282 VAL BBB CA +5060 C C . VAL B 282 ? 0.50139350 0.37469262 0.50574732 0.01041853 -0.01541284 -0.01255561 282 VAL BBB C +5061 O O . VAL B 282 ? 0.50374120 0.37793320 0.50920564 0.00811577 -0.01433475 -0.01576109 282 VAL BBB O +5062 C CB . VAL B 282 ? 0.50824368 0.37526459 0.51252002 0.00987945 -0.00962337 -0.01304558 282 VAL BBB CB +5063 C CG1 . VAL B 282 ? 0.51858133 0.38426766 0.52717483 0.00786688 -0.00593539 -0.01587726 282 VAL BBB CG1 +5064 C CG2 . VAL B 282 ? 0.50532812 0.37116724 0.51065874 0.00873942 -0.00782143 -0.01381448 282 VAL BBB CG2 +5065 N N . ASP B 283 ? 0.50866109 0.38069731 0.51414454 0.01332666 -0.01672700 -0.00784142 283 ASP BBB N +5066 C CA . ASP B 283 ? 0.52145261 0.39514768 0.53402972 0.01466966 -0.01666525 -0.00563334 283 ASP BBB CA +5067 C C . ASP B 283 ? 0.49739444 0.37580094 0.50909728 0.01347533 -0.01990977 -0.00755218 283 ASP BBB C +5068 O O . ASP B 283 ? 0.50507081 0.38357410 0.52173179 0.01305193 -0.01651068 -0.00890144 283 ASP BBB O +5069 C CB . ASP B 283 ? 0.56193829 0.43424949 0.57749659 0.01737108 -0.02039087 0.00145273 283 ASP BBB CB +5070 C CG . ASP B 283 ? 0.61166531 0.48642308 0.64027560 0.01910472 -0.02000457 0.00532459 283 ASP BBB CG +5071 O OD1 . ASP B 283 ? 0.70101541 0.57366693 0.73827487 0.01978063 -0.01248433 0.00455841 283 ASP BBB OD1 +5072 O OD2 . ASP B 283 ? 0.59171915 0.46981984 0.62260711 0.01955234 -0.02650116 0.00909290 283 ASP BBB OD2 +5073 N N . LEU B 284 ? 0.47140178 0.35228801 0.47640455 0.01290700 -0.02537587 -0.00759897 284 LEU BBB N +5074 C CA . LEU B 284 ? 0.44761616 0.33297503 0.45169836 0.01197341 -0.02881270 -0.00893556 284 LEU BBB CA +5075 C C . LEU B 284 ? 0.44256797 0.32846192 0.44461817 0.00881229 -0.02639691 -0.01429905 284 LEU BBB C +5076 O O . LEU B 284 ? 0.41939622 0.30600429 0.42217809 0.00777516 -0.02564640 -0.01585577 284 LEU BBB O +5077 C CB . LEU B 284 ? 0.43403643 0.32022041 0.43083733 0.01200567 -0.03441640 -0.00745829 284 LEU BBB CB +5078 C CG . LEU B 284 ? 0.42591155 0.31670338 0.42134595 0.01107849 -0.03815738 -0.00873464 284 LEU BBB CG +5079 C CD1 . LEU B 284 ? 0.42709941 0.32057258 0.43011329 0.01208312 -0.03901814 -0.00673791 284 LEU BBB CD1 +5080 C CD2 . LEU B 284 ? 0.42404163 0.31322342 0.41128689 0.01097420 -0.04250492 -0.00705764 284 LEU BBB CD2 +5081 N N . LEU B 285 ? 0.45743078 0.34192666 0.45691663 0.00682690 -0.02541716 -0.01659539 285 LEU BBB N +5082 C CA . LEU B 285 ? 0.47980303 0.36339954 0.47713348 0.00256407 -0.02495205 -0.02065533 285 LEU BBB CA +5083 C C . LEU B 285 ? 0.49923095 0.37712750 0.49568516 0.00074887 -0.01969916 -0.02300959 285 LEU BBB C +5084 O O . LEU B 285 ? 0.48429328 0.35950181 0.47510260 -0.00305527 -0.01994099 -0.02601080 285 LEU BBB O +5085 C CB . LEU B 285 ? 0.49689919 0.37961391 0.49580345 0.00093338 -0.02462518 -0.02121232 285 LEU BBB CB +5086 C CG . LEU B 285 ? 0.52479964 0.41165814 0.52513921 0.00084092 -0.02839148 -0.02005256 285 LEU BBB CG +5087 C CD1 . LEU B 285 ? 0.53817213 0.42384329 0.54415667 -0.00048923 -0.02657946 -0.01981152 285 LEU BBB CD1 +5088 C CD2 . LEU B 285 ? 0.53063297 0.42108372 0.52945721 -0.00220340 -0.03333316 -0.02136619 285 LEU BBB CD2 +5089 N N . GLU B 286 ? 0.53010666 0.40464452 0.53133792 0.00324938 -0.01441131 -0.02137162 286 GLU BBB N +5090 C CA . GLU B 286 ? 0.56240064 0.42951551 0.56387269 0.00185690 -0.00688040 -0.02342300 286 GLU BBB CA +5091 C C . GLU B 286 ? 0.53974420 0.40634343 0.54321092 0.00286984 -0.00457447 -0.02287072 286 GLU BBB C +5092 O O . GLU B 286 ? 0.56216002 0.42043537 0.56155670 0.00012881 0.00218008 -0.02600063 286 GLU BBB O +5093 C CB . GLU B 286 ? 0.60782409 0.47205636 0.61670005 0.00487102 -0.00146286 -0.02082372 286 GLU BBB CB +5094 C CG . GLU B 286 ? 0.66048896 0.52172017 0.66677165 0.00268997 -0.00043266 -0.02277842 286 GLU BBB CG +5095 C CD . GLU B 286 ? 0.73616827 0.59490597 0.74927008 0.00595194 0.00427943 -0.01975692 286 GLU BBB CD +5096 O OE1 . GLU B 286 ? 0.78535104 0.63995904 0.79700500 0.00378960 0.00714746 -0.02192284 286 GLU BBB OE1 +5097 O OE2 . GLU B 286 ? 0.77812469 0.63894302 0.79856443 0.01032618 0.00435087 -0.01469704 286 GLU BBB OE2 +5098 N N . LYS B 287 ? 0.52347678 0.39741001 0.53243303 0.00633304 -0.00963685 -0.01891208 287 LYS BBB N +5099 C CA . LYS B 287 ? 0.52831733 0.40292513 0.54206115 0.00753812 -0.00792067 -0.01763260 287 LYS BBB CA +5100 C C . LYS B 287 ? 0.48100489 0.35615543 0.48491216 0.00419712 -0.01121857 -0.02122280 287 LYS BBB C +5101 O O . LYS B 287 ? 0.45691377 0.32884490 0.46091217 0.00360674 -0.00718927 -0.02212314 287 LYS BBB O +5102 C CB . LYS B 287 ? 0.55151886 0.43289131 0.57657957 0.01201795 -0.01279543 -0.01096495 287 LYS BBB CB +5103 C CG . LYS B 287 ? 0.58196199 0.46112028 0.62038141 0.01508067 -0.00784395 -0.00623769 287 LYS BBB CG +5104 C CD . LYS B 287 ? 0.62712127 0.51108181 0.67264217 0.01800099 -0.01554234 0.00096409 287 LYS BBB CD +5105 C CE . LYS B 287 ? 0.66199780 0.54531831 0.72610414 0.02109365 -0.01197124 0.00769648 287 LYS BBB CE +5106 N NZ . LYS B 287 ? 0.68964648 0.56591636 0.75765955 0.02113217 -0.00009844 0.00504089 287 LYS BBB NZ +5107 N N . MET B 288 ? 0.46106488 0.33942705 0.45742249 0.00192159 -0.01774885 -0.02291527 288 MET BBB N +5108 C CA . MET B 288 ? 0.46525288 0.34495106 0.45384526 -0.00116367 -0.02216232 -0.02516258 288 MET BBB CA +5109 C C . MET B 288 ? 0.46838176 0.33894593 0.44553530 -0.00736691 -0.01998797 -0.02971020 288 MET BBB C +5110 O O . MET B 288 ? 0.44970113 0.31518871 0.41862553 -0.01051108 -0.01910300 -0.03186600 288 MET BBB O +5111 C CB . MET B 288 ? 0.46241760 0.34973690 0.45119148 -0.00049315 -0.02990791 -0.02363735 288 MET BBB CB +5112 C CG . MET B 288 ? 0.47375780 0.36692750 0.46791291 0.00377210 -0.03302985 -0.01979731 288 MET BBB CG +5113 S SD . MET B 288 ? 0.51642466 0.41474500 0.50830710 0.00431744 -0.03936891 -0.01840628 288 MET BBB SD +5114 C CE . MET B 288 ? 0.52206147 0.41783756 0.51436794 0.00310384 -0.03742956 -0.01916661 288 MET BBB CE +5115 N N . LEU B 289 ? 0.47506827 0.34202683 0.45039016 -0.00976807 -0.01930324 -0.03102745 289 LEU BBB N +5116 C CA . LEU B 289 ? 0.49085200 0.34830466 0.45385212 -0.01709678 -0.01975735 -0.03482113 289 LEU BBB CA +5117 C C . LEU B 289 ? 0.50778961 0.35144937 0.46399254 -0.01933315 -0.00937386 -0.03788484 289 LEU BBB C +5118 O O . LEU B 289 ? 0.50431001 0.34141967 0.45853734 -0.02161714 -0.00581395 -0.03949247 289 LEU BBB O +5119 C CB . LEU B 289 ? 0.47428992 0.33509815 0.44053006 -0.01911837 -0.02508818 -0.03417892 289 LEU BBB CB +5120 C CG . LEU B 289 ? 0.45081508 0.32271942 0.42394942 -0.01763682 -0.03341245 -0.03120511 289 LEU BBB CG +5121 C CD1 . LEU B 289 ? 0.45810354 0.33208740 0.43741268 -0.01975123 -0.03680056 -0.03012776 289 LEU BBB CD1 +5122 C CD2 . LEU B 289 ? 0.43995589 0.31203598 0.40609109 -0.02137844 -0.03936236 -0.03156473 289 LEU BBB CD2 +5123 N N . VAL B 290 ? 0.54583097 0.38409311 0.49870574 -0.01879087 -0.00354100 -0.03868503 290 VAL BBB N +5124 C CA . VAL B 290 ? 0.57466435 0.39762574 0.52141440 -0.02069758 0.00899273 -0.04150188 290 VAL BBB CA +5125 C C . VAL B 290 ? 0.59265828 0.40257981 0.52060509 -0.02700465 0.01093347 -0.04515423 290 VAL BBB C +5126 O O . VAL B 290 ? 0.56493104 0.38091540 0.49205270 -0.02641581 0.00524359 -0.04399126 290 VAL BBB O +5127 C CB . VAL B 290 ? 0.56887865 0.39640480 0.53423560 -0.01296048 0.01713452 -0.03763903 290 VAL BBB CB +5128 C CG1 . VAL B 290 ? 0.59095573 0.40644500 0.55445832 -0.01328321 0.02947349 -0.03893857 290 VAL BBB CG1 +5129 C CG2 . VAL B 290 ? 0.56520480 0.39304721 0.54046291 -0.01020853 0.02133837 -0.03604715 290 VAL BBB CG2 +5130 N N . LEU B 291 ? 0.61708444 0.40725112 0.52806419 -0.03357077 0.01932419 -0.04966621 291 LEU BBB N +5131 C CA . LEU B 291 ? 0.64946538 0.42217380 0.53579640 -0.04191576 0.02062924 -0.05368276 291 LEU BBB CA +5132 C C . LEU B 291 ? 0.67618382 0.44314930 0.56404865 -0.03871864 0.03163922 -0.05365830 291 LEU BBB C +5133 O O . LEU B 291 ? 0.70284170 0.46428812 0.57694089 -0.04252154 0.02881728 -0.05480684 291 LEU BBB O +5134 C CB . LEU B 291 ? 0.67984957 0.43008468 0.54493868 -0.05079385 0.02685907 -0.05867401 291 LEU BBB CB +5135 C CG . LEU B 291 ? 0.69524884 0.44065458 0.54238153 -0.06072064 0.01287291 -0.06008668 291 LEU BBB CG +5136 C CD1 . LEU B 291 ? 0.68216121 0.45121771 0.54890513 -0.05660585 -0.00159222 -0.05548698 291 LEU BBB CD1 +5137 C CD2 . LEU B 291 ? 0.72642815 0.45138645 0.55620551 -0.06888391 0.01847581 -0.06444913 291 LEU BBB CD2 +5138 N N . ASP B 292 ? 0.68590724 0.45416248 0.59200203 -0.03186209 0.04394216 -0.05170342 292 ASP BBB N +5139 C CA . ASP B 292 ? 0.72076982 0.48193836 0.63244128 -0.02878366 0.05699772 -0.05109898 292 ASP BBB CA +5140 C C . ASP B 292 ? 0.70750654 0.48949844 0.63917542 -0.02166814 0.04894167 -0.04583481 292 ASP BBB C +5141 O O . ASP B 292 ? 0.66670966 0.46625236 0.62096047 -0.01482897 0.04372703 -0.04085227 292 ASP BBB O +5142 C CB . ASP B 292 ? 0.74705172 0.50020403 0.67309922 -0.02482418 0.07384972 -0.05013421 292 ASP BBB CB +5143 C CG . ASP B 292 ? 0.79759455 0.53927505 0.73020315 -0.02251197 0.09069931 -0.04954616 292 ASP BBB CG +5144 O OD1 . ASP B 292 ? 0.82042599 0.55779701 0.74223393 -0.02480116 0.09010218 -0.05086745 292 ASP BBB OD1 +5145 O OD2 . ASP B 292 ? 0.83927602 0.57575828 0.78888696 -0.01842984 0.10510021 -0.04742407 292 ASP BBB OD2 +5146 N N . SER B 293 ? 0.74669570 0.52447826 0.66803980 -0.02396580 0.04835781 -0.04699171 293 SER BBB N +5147 C CA . SER B 293 ? 0.73895884 0.53413504 0.67502242 -0.01872842 0.04029159 -0.04281921 293 SER BBB CA +5148 C C . SER B 293 ? 0.71682310 0.52018368 0.68146485 -0.01063617 0.04810191 -0.03753757 293 SER BBB C +5149 O O . SER B 293 ? 0.71666962 0.53801328 0.69867802 -0.00547426 0.03883541 -0.03272308 293 SER BBB O +5150 C CB . SER B 293 ? 0.76979798 0.55576181 0.68746263 -0.02345160 0.03996391 -0.04542457 293 SER BBB CB +5151 O OG . SER B 293 ? 0.81171679 0.59126401 0.70504177 -0.03141005 0.03006377 -0.04874122 293 SER BBB OG +5152 N N . ASP B 294 ? 0.71240580 0.50138777 0.68201065 -0.01007287 0.06515638 -0.03803919 294 ASP BBB N +5153 C CA . ASP B 294 ? 0.71220130 0.50844288 0.71316588 -0.00264819 0.07294768 -0.03168179 294 ASP BBB CA +5154 C C . ASP B 294 ? 0.65245044 0.46468598 0.67322999 0.00229234 0.06457075 -0.02642982 294 ASP BBB C +5155 O O . ASP B 294 ? 0.62941206 0.45448077 0.67696238 0.00826780 0.06216595 -0.01926322 294 ASP BBB O +5156 C CB . ASP B 294 ? 0.78422451 0.55961996 0.78747094 -0.00325160 0.09519087 -0.03311175 294 ASP BBB CB +5157 C CG . ASP B 294 ? 0.85334921 0.61273229 0.84511328 -0.00614023 0.10705431 -0.03609429 294 ASP BBB CG +5158 O OD1 . ASP B 294 ? 0.87689883 0.64493585 0.86547655 -0.00619072 0.09750667 -0.03557738 294 ASP BBB OD1 +5159 O OD2 . ASP B 294 ? 0.89777374 0.63453102 0.88304329 -0.00847438 0.12690946 -0.03900663 294 ASP BBB OD2 +5160 N N . LYS B 295 ? 0.61126661 0.42165527 0.61857033 -0.00073336 0.05984065 -0.02958792 295 LYS BBB N +5161 C CA . LYS B 295 ? 0.57642090 0.39806849 0.59871566 0.00322268 0.05400727 -0.02531217 295 LYS BBB CA +5162 C C . LYS B 295 ? 0.50282097 0.34100026 0.52281779 0.00398475 0.03589828 -0.02374480 295 LYS BBB C +5163 O O . LYS B 295 ? 0.47832292 0.32629648 0.51054144 0.00755567 0.02990828 -0.01934486 295 LYS BBB O +5164 C CB . LYS B 295 ? 0.62917578 0.43802750 0.63941973 -0.00040656 0.06104808 -0.02959069 295 LYS BBB CB +5165 C CG . LYS B 295 ? 0.67273754 0.47214675 0.69900048 0.00248503 0.07729810 -0.02722001 295 LYS BBB CG +5166 C CD . LYS B 295 ? 0.72947037 0.51365638 0.75800812 0.00200897 0.09446497 -0.02824751 295 LYS BBB CD +5167 C CE . LYS B 295 ? 0.78552151 0.56243730 0.83697420 0.00616688 0.11120257 -0.02411196 295 LYS BBB CE +5168 N NZ . LYS B 295 ? 0.80546975 0.57187420 0.84691811 0.00345771 0.11689761 -0.02761967 295 LYS BBB NZ +5169 N N . ARG B 296 ? 0.45431212 0.29383919 0.45787221 0.00033054 0.02803759 -0.02720002 296 ARG BBB N +5170 C CA . ARG B 296 ? 0.41306528 0.26521826 0.41281831 0.00035976 0.01330667 -0.02645256 296 ARG BBB CA +5171 C C . ARG B 296 ? 0.38801524 0.25443396 0.40467292 0.00564545 0.00575345 -0.02035755 296 ARG BBB C +5172 O O . ARG B 296 ? 0.39004511 0.25756186 0.41602468 0.00751497 0.00865856 -0.01807021 296 ARG BBB O +5173 C CB . ARG B 296 ? 0.40422130 0.25300989 0.38398370 -0.00522080 0.00767992 -0.03100007 296 ARG BBB CB +5174 C CG . ARG B 296 ? 0.38566694 0.24434789 0.36163670 -0.00605544 -0.00484005 -0.03068664 296 ARG BBB CG +5175 C CD . ARG B 296 ? 0.38897538 0.24491037 0.34903443 -0.01159150 -0.01097523 -0.03370067 296 ARG BBB CD +5176 N NE . ARG B 296 ? 0.41505581 0.25598812 0.35813671 -0.01853646 -0.00716982 -0.03808387 296 ARG BBB NE +5177 C CZ . ARG B 296 ? 0.43537372 0.26339704 0.36122251 -0.02433876 -0.00464584 -0.04127140 296 ARG BBB CZ +5178 N NH1 . ARG B 296 ? 0.45719081 0.26822835 0.36565438 -0.03128067 -0.00007564 -0.04522638 296 ARG BBB NH1 +5179 N NH2 . ARG B 296 ? 0.43487448 0.26509517 0.35926461 -0.02367345 -0.00621336 -0.04055270 296 ARG BBB NH2 +5180 N N . ILE B 297 ? 0.37280524 0.24854615 0.39227128 0.00745227 -0.00372832 -0.01771119 297 ILE BBB N +5181 C CA . ILE B 297 ? 0.36928371 0.25549009 0.40098625 0.01118084 -0.01167527 -0.01183216 297 ILE BBB CA +5182 C C . ILE B 297 ? 0.36556196 0.25639147 0.39146569 0.01010453 -0.01774289 -0.01288759 297 ILE BBB C +5183 O O . ILE B 297 ? 0.36053628 0.24991572 0.37222883 0.00690208 -0.02011282 -0.01726889 297 ILE BBB O +5184 C CB . ILE B 297 ? 0.36369437 0.25439632 0.39512259 0.01244447 -0.01878379 -0.00924113 297 ILE BBB CB +5185 C CG1 . ILE B 297 ? 0.36738470 0.26491427 0.40982172 0.01526900 -0.02661388 -0.00230770 297 ILE BBB CG1 +5186 C CG2 . ILE B 297 ? 0.35848552 0.25016385 0.37477541 0.00971052 -0.02407893 -0.01331303 297 ILE BBB CG2 +5187 C CD1 . ILE B 297 ? 0.36783463 0.26620987 0.40758500 0.01601667 -0.03265076 0.00081911 297 ILE BBB CD1 +5188 N N . THR B 298 ? 0.36442178 0.26072744 0.40271157 0.01252646 -0.02057509 -0.00830276 298 THR BBB N +5189 C CA . THR B 298 ? 0.36759949 0.26822421 0.40157866 0.01170057 -0.02600696 -0.00899133 298 THR BBB CA +5190 C C . THR B 298 ? 0.35905385 0.26609519 0.38825125 0.01187032 -0.03701001 -0.00714008 298 THR BBB C +5191 O O . THR B 298 ? 0.37521821 0.28250745 0.40419835 0.01259112 -0.04000197 -0.00511756 298 THR BBB O +5192 C CB . THR B 298 ? 0.37420464 0.27694872 0.42413589 0.01368072 -0.02367428 -0.00496949 298 THR BBB CB +5193 O OG1 . THR B 298 ? 0.37162468 0.28065622 0.43618780 0.01601059 -0.03081517 0.00212918 298 THR BBB OG1 +5194 C CG2 . THR B 298 ? 0.38171545 0.27604774 0.43921790 0.01406499 -0.01014921 -0.00583973 298 THR BBB CG2 +5195 N N . ALA B 299 ? 0.34840059 0.25895217 0.37273496 0.01100414 -0.04201134 -0.00789170 299 ALA BBB N +5196 C CA . ALA B 299 ? 0.34163153 0.25544536 0.35925055 0.01063197 -0.05046554 -0.00676552 299 ALA BBB CA +5197 C C . ALA B 299 ? 0.34705427 0.26250547 0.37307608 0.01187547 -0.05650647 -0.00052604 299 ALA BBB C +5198 O O . ALA B 299 ? 0.34740549 0.26078773 0.36742491 0.01155510 -0.06066331 0.00115340 299 ALA BBB O +5199 C CB . ALA B 299 ? 0.33433813 0.25051665 0.34616342 0.00939232 -0.05300102 -0.00886584 299 ALA BBB CB +5200 N N . ALA B 300 ? 0.35230929 0.27040994 0.39254051 0.01286946 -0.05700868 0.00343646 300 ALA BBB N +5201 C CA . ALA B 300 ? 0.36073822 0.28048113 0.41193965 0.01323887 -0.06441946 0.01084220 300 ALA BBB CA +5202 C C . ALA B 300 ? 0.38138348 0.29832584 0.43554646 0.01414979 -0.06421641 0.01399819 300 ALA BBB C +5203 O O . ALA B 300 ? 0.41095117 0.32579499 0.46005633 0.01289469 -0.07252696 0.01809121 300 ALA BBB O +5204 C CB . ALA B 300 ? 0.36411738 0.28745478 0.43566373 0.01452804 -0.06249382 0.01494503 300 ALA BBB CB +5205 N N . GLN B 301 ? 0.38277489 0.29797190 0.44351593 0.01585587 -0.05449267 0.01215142 301 GLN BBB N +5206 C CA . GLN B 301 ? 0.39358938 0.30622274 0.45974958 0.01708663 -0.05303243 0.01542694 301 GLN BBB CA +5207 C C . GLN B 301 ? 0.39728123 0.30618769 0.44475752 0.01574546 -0.05589861 0.01248685 301 GLN BBB C +5208 O O . GLN B 301 ? 0.40053296 0.30703011 0.44691557 0.01561727 -0.06121995 0.01711062 301 GLN BBB O +5209 C CB . GLN B 301 ? 0.40290004 0.31245559 0.47800285 0.01871820 -0.04028501 0.01305247 301 GLN BBB CB +5210 C CG . GLN B 301 ? 0.40965888 0.32055563 0.50593889 0.02049525 -0.03432772 0.01670925 301 GLN BBB CG +5211 C CD . GLN B 301 ? 0.43315470 0.33690780 0.53010368 0.02083183 -0.01927366 0.01167121 301 GLN BBB CD +5212 O OE1 . GLN B 301 ? 0.44292015 0.34102172 0.52437866 0.01924711 -0.01461324 0.00561634 301 GLN BBB OE1 +5213 N NE2 . GLN B 301 ? 0.44699675 0.34945890 0.56142700 0.02236626 -0.01113186 0.01421187 301 GLN BBB NE2 +5214 N N . ALA B 302 ? 0.39817432 0.30588979 0.43176740 0.01451879 -0.05227227 0.00538624 302 ALA BBB N +5215 C CA . ALA B 302 ? 0.40511537 0.30940413 0.42414844 0.01341877 -0.05341169 0.00273068 302 ALA BBB CA +5216 C C . ALA B 302 ? 0.41278857 0.31471577 0.42292488 0.01217212 -0.06205381 0.00619326 302 ALA BBB C +5217 O O . ALA B 302 ? 0.43230361 0.32877660 0.43436325 0.01172240 -0.06336564 0.00756122 302 ALA BBB O +5218 C CB . ALA B 302 ? 0.40313131 0.30778199 0.41294098 0.01193562 -0.04993352 -0.00377042 302 ALA BBB CB +5219 N N . LEU B 303 ? 0.40394169 0.30820012 0.41408682 0.01113939 -0.06749072 0.00756315 303 LEU BBB N +5220 C CA . LEU B 303 ? 0.41496307 0.31426233 0.41350913 0.00875834 -0.07571194 0.01049297 303 LEU BBB CA +5221 C C . LEU B 303 ? 0.42613354 0.32080314 0.42667449 0.00803285 -0.08203702 0.01762557 303 LEU BBB C +5222 O O . LEU B 303 ? 0.43455970 0.32017392 0.41892171 0.00546846 -0.08661885 0.01918256 303 LEU BBB O +5223 C CB . LEU B 303 ? 0.41143304 0.31436768 0.41257945 0.00755783 -0.08052753 0.01120866 303 LEU BBB CB +5224 C CG . LEU B 303 ? 0.40488118 0.30946702 0.39799321 0.00719584 -0.07679096 0.00507836 303 LEU BBB CG +5225 C CD1 . LEU B 303 ? 0.41118869 0.31939614 0.40844634 0.00621452 -0.08120786 0.00619886 303 LEU BBB CD1 +5226 C CD2 . LEU B 303 ? 0.42016566 0.31700334 0.39537263 0.00551854 -0.07625530 0.00267855 303 LEU BBB CD2 +5227 N N . ALA B 304 ? 0.43111879 0.33060089 0.45120096 0.01004183 -0.08164130 0.02224042 304 ALA BBB N +5228 C CA . ALA B 304 ? 0.43306595 0.32943371 0.45967683 0.00954488 -0.08823031 0.03048448 304 ALA BBB CA +5229 C C . ALA B 304 ? 0.44145840 0.33299649 0.46321446 0.01087759 -0.08273251 0.02954733 304 ALA BBB C +5230 O O . ALA B 304 ? 0.45995384 0.34719795 0.48363370 0.01025193 -0.08803990 0.03624178 304 ALA BBB O +5231 C CB . ALA B 304 ? 0.41747501 0.32132018 0.47116563 0.01147586 -0.08907111 0.03670625 304 ALA BBB CB +5232 N N . HIS B 305 ? 0.44535205 0.33712393 0.46097448 0.01228285 -0.07291623 0.02185189 305 HIS BBB N +5233 C CA . HIS B 305 ? 0.46030462 0.34751439 0.47192743 0.01332079 -0.06739307 0.02065779 305 HIS BBB CA +5234 C C . HIS B 305 ? 0.48060423 0.35733902 0.47324112 0.01081721 -0.07276270 0.02302123 305 HIS BBB C +5235 O O . HIS B 305 ? 0.49093753 0.36278325 0.46831578 0.00813214 -0.07691389 0.02183174 305 HIS BBB O +5236 C CB . HIS B 305 ? 0.45079041 0.33999366 0.45987892 0.01423127 -0.05749974 0.01244709 305 HIS BBB CB +5237 C CG . HIS B 305 ? 0.46523845 0.35156178 0.47655815 0.01551513 -0.05079698 0.01142518 305 HIS BBB CG +5238 N ND1 . HIS B 305 ? 0.48924965 0.36872801 0.48897043 0.01492854 -0.04997343 0.01113363 305 HIS BBB ND1 +5239 C CD2 . HIS B 305 ? 0.46063462 0.34869385 0.48373425 0.01709245 -0.04359020 0.01030716 305 HIS BBB CD2 +5240 C CE1 . HIS B 305 ? 0.47779512 0.35634866 0.48352909 0.01626875 -0.04340733 0.01013284 305 HIS BBB CE1 +5241 N NE2 . HIS B 305 ? 0.46871340 0.35205650 0.48801017 0.01742517 -0.03950023 0.00950489 305 HIS BBB NE2 +5242 N N . ALA B 306 ? 0.49390316 0.36559102 0.48653996 0.01152632 -0.07149273 0.02619564 306 ALA BBB N +5243 C CA . ALA B 306 ? 0.51914513 0.37823975 0.49330547 0.00886147 -0.07627690 0.02971085 306 ALA BBB CA +5244 C C . ALA B 306 ? 0.52660340 0.37787089 0.48092479 0.00768592 -0.06989535 0.02303386 306 ALA BBB C +5245 O O . ALA B 306 ? 0.55016857 0.38839155 0.48391432 0.00443304 -0.07303036 0.02447152 306 ALA BBB O +5246 C CB . ALA B 306 ? 0.52591926 0.38252217 0.50755590 0.01045718 -0.07502786 0.03453977 306 ALA BBB CB +5247 N N . TYR B 307 ? 0.50220484 0.36014569 0.46293893 0.00988307 -0.06074576 0.01620534 307 TYR BBB N +5248 C CA . TYR B 307 ? 0.49383342 0.34716934 0.44275472 0.00914896 -0.05439494 0.01056084 307 TYR BBB CA +5249 C C . TYR B 307 ? 0.48910409 0.33612293 0.42293525 0.00627252 -0.05841513 0.01024186 307 TYR BBB C +5250 O O . TYR B 307 ? 0.50172913 0.33802152 0.42048478 0.00480924 -0.05375417 0.00820333 307 TYR BBB O +5251 C CB . TYR B 307 ? 0.48310378 0.34703353 0.44487900 0.01095312 -0.04791059 0.00479007 307 TYR BBB CB +5252 C CG . TYR B 307 ? 0.49493074 0.35636511 0.45146510 0.01047746 -0.04140918 0.00018010 307 TYR BBB CG +5253 C CD1 . TYR B 307 ? 0.50392079 0.35586649 0.45283514 0.01036335 -0.03587228 0.00021362 307 TYR BBB CD1 +5254 C CD2 . TYR B 307 ? 0.50075328 0.36911988 0.46188962 0.01014980 -0.04044461 -0.00355201 307 TYR BBB CD2 +5255 C CE1 . TYR B 307 ? 0.50269401 0.35255203 0.45113611 0.01014850 -0.02901581 -0.00304880 307 TYR BBB CE1 +5256 C CE2 . TYR B 307 ? 0.49788743 0.36473322 0.45854354 0.00974013 -0.03491608 -0.00636046 307 TYR BBB CE2 +5257 C CZ . TYR B 307 ? 0.49773407 0.35560635 0.45341563 0.00986471 -0.02887248 -0.00598025 307 TYR BBB CZ +5258 O OH . TYR B 307 ? 0.51022208 0.36665940 0.46951646 0.00969312 -0.02246333 -0.00782650 307 TYR BBB OH +5259 N N . PHE B 308 ? 0.46371993 0.31634200 0.40198970 0.00536988 -0.06586330 0.01216454 308 PHE BBB N +5260 C CA . PHE B 308 ? 0.45099521 0.29779020 0.37544203 0.00236931 -0.06943822 0.01140073 308 PHE BBB CA +5261 C C . PHE B 308 ? 0.48227096 0.31764811 0.39254135 -0.00184247 -0.07992018 0.01770424 308 PHE BBB C +5262 O O . PHE B 308 ? 0.48667032 0.31888309 0.38872838 -0.00488531 -0.08564694 0.01823923 308 PHE BBB O +5263 C CB . PHE B 308 ? 0.40732932 0.26662949 0.34425527 0.00337398 -0.07105656 0.00914036 308 PHE BBB CB +5264 C CG . PHE B 308 ? 0.37452036 0.24407244 0.32389092 0.00623615 -0.06319141 0.00377389 308 PHE BBB CG +5265 C CD1 . PHE B 308 ? 0.36797172 0.23483378 0.31205267 0.00629717 -0.05616161 -0.00050516 308 PHE BBB CD1 +5266 C CD2 . PHE B 308 ? 0.35057044 0.23097157 0.31687132 0.00829666 -0.06277101 0.00351236 308 PHE BBB CD2 +5267 C CE1 . PHE B 308 ? 0.34789515 0.22362813 0.30345362 0.00781401 -0.05129565 -0.00430395 308 PHE BBB CE1 +5268 C CE2 . PHE B 308 ? 0.33586580 0.22272110 0.30945918 0.00946596 -0.05674508 -0.00122982 308 PHE BBB CE2 +5269 C CZ . PHE B 308 ? 0.33836877 0.22336416 0.30660573 0.00894055 -0.05225312 -0.00482557 308 PHE BBB CZ +5270 N N . ALA B 309 ? 0.51442027 0.34246805 0.42062947 -0.00262735 -0.08289255 0.02268353 309 ALA BBB N +5271 C CA . ALA B 309 ? 0.55595469 0.37320071 0.45032284 -0.00739376 -0.09535088 0.03038403 309 ALA BBB CA +5272 C C . ALA B 309 ? 0.59483886 0.39560610 0.46144766 -0.01320718 -0.09857847 0.02927224 309 ALA BBB C +5273 O O . ALA B 309 ? 0.60968328 0.40753400 0.47164610 -0.01751783 -0.11026132 0.03370488 309 ALA BBB O +5274 C CB . ALA B 309 ? 0.56145692 0.36925033 0.44953957 -0.00779179 -0.09563681 0.03481459 309 ALA BBB CB +5275 N N . GLN B 310 ? 0.63572794 0.42531180 0.48528501 -0.01340430 -0.08731318 0.02338287 310 GLN BBB N +5276 C CA . GLN B 310 ? 0.68449473 0.45359945 0.50428557 -0.01894754 -0.08610501 0.02153053 310 GLN BBB CA +5277 C C . GLN B 310 ? 0.66664779 0.44163850 0.48892468 -0.02027126 -0.08958612 0.01929612 310 GLN BBB C +5278 O O . GLN B 310 ? 0.70636725 0.46565548 0.50604558 -0.02658674 -0.09583391 0.02081684 310 GLN BBB O +5279 C CB . GLN B 310 ? 0.74382269 0.50282443 0.55368364 -0.01712859 -0.07000973 0.01593437 310 GLN BBB CB +5280 C CG . GLN B 310 ? 0.82119656 0.56776601 0.61450458 -0.01930459 -0.06095274 0.01072250 310 GLN BBB CG +5281 C CD . GLN B 310 ? 0.87809289 0.61829615 0.67075235 -0.01637220 -0.04398621 0.00619622 310 GLN BBB CD +5282 O OE1 . GLN B 310 ? 0.92838132 0.66356176 0.71794438 -0.01614349 -0.03376440 0.00196160 310 GLN BBB OE1 +5283 N NE2 . GLN B 310 ? 0.89438897 0.63525802 0.69267714 -0.01392207 -0.04036583 0.00748560 310 GLN BBB NE2 +5284 N N . TYR B 311 ? 0.62508059 0.42113864 0.47311956 -0.01494564 -0.08591492 0.01587762 311 TYR BBB N +5285 C CA . TYR B 311 ? 0.59889114 0.40104461 0.45035061 -0.01528844 -0.08635428 0.01278443 311 TYR BBB CA +5286 C C . TYR B 311 ? 0.57781923 0.39352199 0.44640970 -0.01546090 -0.09827567 0.01703912 311 TYR BBB C +5287 O O . TYR B 311 ? 0.59447134 0.41040528 0.46019804 -0.01783969 -0.10240053 0.01641755 311 TYR BBB O +5288 C CB . TYR B 311 ? 0.58092022 0.39617577 0.44877017 -0.00991209 -0.07474877 0.00665302 311 TYR BBB CB +5289 C CG . TYR B 311 ? 0.59549510 0.39879674 0.45156556 -0.00954952 -0.06210107 0.00285073 311 TYR BBB CG +5290 C CD1 . TYR B 311 ? 0.62251586 0.40708345 0.45554680 -0.01350763 -0.05741518 0.00112275 311 TYR BBB CD1 +5291 C CD2 . TYR B 311 ? 0.58877814 0.39761090 0.45651621 -0.00568210 -0.05424206 0.00135927 311 TYR BBB CD2 +5292 C CE1 . TYR B 311 ? 0.64132136 0.41341510 0.46552989 -0.01299460 -0.04381076 -0.00183951 311 TYR BBB CE1 +5293 C CE2 . TYR B 311 ? 0.60771477 0.40551239 0.46774566 -0.00531840 -0.04221526 -0.00128539 311 TYR BBB CE2 +5294 C CZ . TYR B 311 ? 0.63386911 0.41334176 0.47309172 -0.00870053 -0.03634998 -0.00275042 311 TYR BBB CZ +5295 O OH . TYR B 311 ? 0.66485500 0.43250552 0.49902904 -0.00801467 -0.02239867 -0.00494939 311 TYR BBB OH +5296 N N . HIS B 312 ? 0.54395914 0.37080669 0.43214011 -0.01270742 -0.10250236 0.02137959 312 HIS BBB N +5297 C CA . HIS B 312 ? 0.51877379 0.36111635 0.43064326 -0.01111247 -0.10948001 0.02482880 312 HIS BBB CA +5298 C C . HIS B 312 ? 0.53372288 0.36894691 0.43845907 -0.01711149 -0.12415913 0.03164257 312 HIS BBB C +5299 O O . HIS B 312 ? 0.55968678 0.38272861 0.45178837 -0.02143607 -0.13254115 0.03756621 312 HIS BBB O +5300 C CB . HIS B 312 ? 0.49944735 0.35309377 0.43422616 -0.00653578 -0.10743102 0.02760968 312 HIS BBB CB +5301 C CG . HIS B 312 ? 0.47658411 0.34336525 0.43690982 -0.00493987 -0.11306860 0.03240154 312 HIS BBB CG +5302 N ND1 . HIS B 312 ? 0.46264774 0.34077933 0.43674713 -0.00258680 -0.10939737 0.02887957 312 HIS BBB ND1 +5303 C CD2 . HIS B 312 ? 0.48022914 0.34991530 0.45628837 -0.00530738 -0.12131654 0.04099587 312 HIS BBB CD2 +5304 C CE1 . HIS B 312 ? 0.46412852 0.35099554 0.46140718 -0.00144641 -0.11407716 0.03482429 312 HIS BBB CE1 +5305 N NE2 . HIS B 312 ? 0.47242814 0.35505983 0.47305447 -0.00290201 -0.12138339 0.04253051 312 HIS BBB NE2 +5306 N N . ASP B 313 ? 0.54931831 0.39139822 0.46145669 -0.01786200 -0.12763177 0.03094417 313 ASP BBB N +5307 C CA . ASP B 313 ? 0.57878232 0.41760728 0.49058995 -0.02342739 -0.14235598 0.03776962 313 ASP BBB CA +5308 C C . ASP B 313 ? 0.55686575 0.41330677 0.49558181 -0.02012680 -0.14244093 0.03771970 313 ASP BBB C +5309 O O . ASP B 313 ? 0.53214496 0.39148366 0.46783212 -0.01907063 -0.13632141 0.03148483 313 ASP BBB O +5310 C CB . ASP B 313 ? 0.61764055 0.43691272 0.49662763 -0.03072893 -0.14621054 0.03583295 313 ASP BBB CB +5311 C CG . ASP B 313 ? 0.65458000 0.47065401 0.53306091 -0.03734807 -0.16213112 0.04231171 313 ASP BBB CG +5312 O OD1 . ASP B 313 ? 0.65258867 0.48106456 0.55751157 -0.03643246 -0.17144175 0.04995017 313 ASP BBB OD1 +5313 O OD2 . ASP B 313 ? 0.70379961 0.50445735 0.55654258 -0.04357726 -0.16468984 0.03992699 313 ASP BBB OD2 +5314 N N . PRO B 314 ? 0.55895698 0.42684674 0.52556479 -0.01839101 -0.14857483 0.04503790 314 PRO BBB N +5315 C CA . PRO B 314 ? 0.53998172 0.42381883 0.53375661 -0.01421720 -0.14469871 0.04437873 314 PRO BBB CA +5316 C C . PRO B 314 ? 0.54998910 0.43343812 0.54065549 -0.01798713 -0.15102796 0.04418618 314 PRO BBB C +5317 O O . PRO B 314 ? 0.53977305 0.43343046 0.54416919 -0.01461598 -0.14453241 0.04051000 314 PRO BBB O +5318 C CB . PRO B 314 ? 0.53633463 0.42866030 0.55977583 -0.01228145 -0.14958075 0.05372057 314 PRO BBB CB +5319 C CG . PRO B 314 ? 0.56714642 0.44732553 0.57757330 -0.01812063 -0.16334274 0.06181671 314 PRO BBB CG +5320 C CD . PRO B 314 ? 0.56578887 0.43082553 0.54003501 -0.02040743 -0.15872790 0.05480549 314 PRO BBB CD +5321 N N . ASP B 315 ? 0.57648444 0.44606248 0.54590464 -0.02550685 -0.16311713 0.04763636 315 ASP BBB N +5322 C CA . ASP B 315 ? 0.59245849 0.45874035 0.55504888 -0.03033780 -0.16995864 0.04744381 315 ASP BBB CA +5323 C C . ASP B 315 ? 0.60537797 0.46485808 0.54449582 -0.03004022 -0.15920907 0.03714445 315 ASP BBB C +5324 O O . ASP B 315 ? 0.60902429 0.46832550 0.54535407 -0.03223983 -0.16071329 0.03507610 315 ASP BBB O +5325 C CB . ASP B 315 ? 0.61719507 0.46985781 0.56671727 -0.03965395 -0.18848512 0.05618874 315 ASP BBB CB +5326 C CG . ASP B 315 ? 0.64149886 0.50482172 0.62375581 -0.04007385 -0.20092869 0.06811264 315 ASP BBB CG +5327 O OD1 . ASP B 315 ? 0.61948603 0.50053340 0.63529021 -0.03288146 -0.19328444 0.06878778 315 ASP BBB OD1 +5328 O OD2 . ASP B 315 ? 0.66394198 0.51666296 0.63831961 -0.04799458 -0.21812890 0.07719995 315 ASP BBB OD2 +5329 N N . ASP B 316 ? 0.61868674 0.47325990 0.54385841 -0.02708645 -0.14792727 0.03116821 316 ASP BBB N +5330 C CA . ASP B 316 ? 0.61375552 0.46351847 0.52266300 -0.02589907 -0.13644253 0.02244903 316 ASP BBB CA +5331 C C . ASP B 316 ? 0.55324137 0.41779751 0.47973508 -0.01806964 -0.12350167 0.01720308 316 ASP BBB C +5332 O O . ASP B 316 ? 0.54002947 0.40099785 0.45618472 -0.01613962 -0.11335248 0.01144298 316 ASP BBB O +5333 C CB . ASP B 316 ? 0.67323780 0.50205362 0.55015188 -0.03011172 -0.13378471 0.02029988 316 ASP BBB CB +5334 C CG . ASP B 316 ? 0.73930407 0.55771768 0.59667897 -0.03139755 -0.12435555 0.01330322 316 ASP BBB CG +5335 O OD1 . ASP B 316 ? 0.76334488 0.59211993 0.63228989 -0.02878046 -0.12050474 0.01006103 316 ASP BBB OD1 +5336 O OD2 . ASP B 316 ? 0.80795312 0.60672158 0.63859046 -0.03511970 -0.12017655 0.01141764 316 ASP BBB OD2 +5337 N N . GLU B 317 ? 0.51553535 0.39539340 0.46865669 -0.01408698 -0.12373696 0.01959403 317 GLU BBB N +5338 C CA . GLU B 317 ? 0.47779486 0.36935434 0.44513166 -0.00807572 -0.11258716 0.01485454 317 GLU BBB CA +5339 C C . GLU B 317 ? 0.44660187 0.34909183 0.43279481 -0.00646490 -0.11283267 0.01544505 317 GLU BBB C +5340 O O . GLU B 317 ? 0.44107652 0.35224825 0.44812757 -0.00348544 -0.11108802 0.01806286 317 GLU BBB O +5341 C CB . GLU B 317 ? 0.46441561 0.35977620 0.44262186 -0.00480685 -0.10924591 0.01666029 317 GLU BBB CB +5342 C CG . GLU B 317 ? 0.47421303 0.35956377 0.43487561 -0.00548987 -0.10622231 0.01497184 317 GLU BBB CG +5343 C CD . GLU B 317 ? 0.47833544 0.36396068 0.44647679 -0.00386967 -0.10636227 0.01872954 317 GLU BBB CD +5344 O OE1 . GLU B 317 ? 0.46461281 0.35906735 0.45425820 -0.00157313 -0.10745239 0.02264908 317 GLU BBB OE1 +5345 O OE2 . GLU B 317 ? 0.47735041 0.35333994 0.43013433 -0.00488709 -0.10445052 0.01794219 317 GLU BBB OE2 +5346 N N . PRO B 318 ? 0.43698120 0.33812147 0.41652554 -0.00845309 -0.11396308 0.01314600 318 PRO BBB N +5347 C CA . PRO B 318 ? 0.43858299 0.34853449 0.43529150 -0.00757906 -0.11506636 0.01445898 318 PRO BBB CA +5348 C C . PRO B 318 ? 0.44577494 0.36538455 0.45658550 -0.00249778 -0.10464825 0.01090270 318 PRO BBB C +5349 O O . PRO B 318 ? 0.44795060 0.36743969 0.45198792 -0.00026558 -0.09693551 0.00615259 318 PRO BBB O +5350 C CB . PRO B 318 ? 0.43278885 0.33697423 0.41453847 -0.01090754 -0.11692158 0.01157319 318 PRO BBB CB +5351 C CG . PRO B 318 ? 0.43513042 0.32970065 0.39475554 -0.01149384 -0.11141326 0.00676022 318 PRO BBB CG +5352 C CD . PRO B 318 ? 0.45280677 0.34276932 0.40863082 -0.01160800 -0.11295515 0.00929398 318 PRO BBB CD +5353 N N . VAL B 319 ? 0.44543964 0.37198505 0.47555989 -0.00134321 -0.10473204 0.01368040 319 VAL BBB N +5354 C CA . VAL B 319 ? 0.44564837 0.37800160 0.48620144 0.00231040 -0.09465359 0.01042432 319 VAL BBB CA +5355 C C . VAL B 319 ? 0.46613026 0.39970541 0.50302505 0.00153128 -0.09381560 0.00757336 319 VAL BBB C +5356 O O . VAL B 319 ? 0.48343310 0.41445440 0.51471072 -0.00165593 -0.10127153 0.00911772 319 VAL BBB O +5357 C CB . VAL B 319 ? 0.44794261 0.38508469 0.51337063 0.00445575 -0.09230706 0.01550971 319 VAL BBB CB +5358 C CG1 . VAL B 319 ? 0.45027548 0.38616905 0.52054113 0.00552592 -0.09232406 0.01858947 319 VAL BBB CG1 +5359 C CG2 . VAL B 319 ? 0.44016314 0.38038176 0.52191854 0.00246578 -0.10055815 0.02205265 319 VAL BBB CG2 +5360 N N . ALA B 320 ? 0.45627919 0.39225361 0.49481922 0.00390154 -0.08484019 0.00353400 320 ALA BBB N +5361 C CA . ALA B 320 ? 0.45834112 0.39536917 0.49368587 0.00352857 -0.08302433 0.00090452 320 ALA BBB CA +5362 C C . ALA B 320 ? 0.47711468 0.41781697 0.53128409 0.00381964 -0.08328192 0.00471904 320 ALA BBB C +5363 O O . ALA B 320 ? 0.47681999 0.41946638 0.54811716 0.00527264 -0.08119456 0.00854373 320 ALA BBB O +5364 C CB . ALA B 320 ? 0.45052940 0.38691074 0.47811127 0.00504883 -0.07466055 -0.00412119 320 ALA BBB CB +5365 N N . ASP B 321 ? 0.50519180 0.44656941 0.55774665 0.00247198 -0.08532114 0.00406347 321 ASP BBB N +5366 C CA . ASP B 321 ? 0.52210414 0.46691817 0.59299123 0.00294405 -0.08386578 0.00709612 321 ASP BBB CA +5367 C C . ASP B 321 ? 0.47726959 0.42141262 0.55247527 0.00596146 -0.07136430 0.00433385 321 ASP BBB C +5368 O O . ASP B 321 ? 0.44957811 0.39056054 0.50967467 0.00657043 -0.06625974 -0.00041569 321 ASP BBB O +5369 C CB . ASP B 321 ? 0.56236798 0.50715935 0.62867117 0.00064063 -0.08819846 0.00641682 321 ASP BBB CB +5370 C CG . ASP B 321 ? 0.61347562 0.55516672 0.67193341 -0.00370989 -0.10014985 0.00889578 321 ASP BBB CG +5371 O OD1 . ASP B 321 ? 0.65599203 0.59807187 0.72468841 -0.00554526 -0.10793026 0.01459833 321 ASP BBB OD1 +5372 O OD2 . ASP B 321 ? 0.64547479 0.58311284 0.68745232 -0.00568129 -0.10151698 0.00550795 321 ASP BBB OD2 +5373 N N . PRO B 322 ? 0.46793187 0.41344604 0.56349528 0.00742081 -0.06579218 0.00754708 322 PRO BBB N +5374 C CA . PRO B 322 ? 0.46777430 0.40856692 0.56403279 0.00952583 -0.05216796 0.00465812 322 PRO BBB CA +5375 C C . PRO B 322 ? 0.48484465 0.42204696 0.56220734 0.00875727 -0.04856475 -0.00083286 322 PRO BBB C +5376 O O . PRO B 322 ? 0.48102486 0.42082605 0.55707812 0.00772015 -0.05305635 -0.00078605 322 PRO BBB O +5377 C CB . PRO B 322 ? 0.46032250 0.40263790 0.58397079 0.01097538 -0.04684882 0.00989927 322 PRO BBB CB +5378 C CG . PRO B 322 ? 0.45724106 0.40675819 0.59808785 0.00953912 -0.05999301 0.01695382 322 PRO BBB CG +5379 C CD . PRO B 322 ? 0.45876032 0.40887257 0.57765877 0.00659453 -0.07194857 0.01449982 322 PRO BBB CD +5380 N N . TYR B 323 ? 0.49013287 0.42063034 0.55273247 0.00877532 -0.04107304 -0.00510172 323 TYR BBB N +5381 C CA . TYR B 323 ? 0.49975985 0.42616609 0.54283142 0.00733738 -0.03954134 -0.00943755 323 TYR BBB CA +5382 C C . TYR B 323 ? 0.51600438 0.43284553 0.55636555 0.00717359 -0.02738015 -0.01115874 323 TYR BBB C +5383 O O . TYR B 323 ? 0.54898965 0.45808256 0.58713818 0.00708396 -0.01922253 -0.01225111 323 TYR BBB O +5384 C CB . TYR B 323 ? 0.50701493 0.43213093 0.53313285 0.00610718 -0.04319865 -0.01221952 323 TYR BBB CB +5385 C CG . TYR B 323 ? 0.53523946 0.45675173 0.54369736 0.00416554 -0.04346850 -0.01522297 323 TYR BBB CG +5386 C CD1 . TYR B 323 ? 0.53753126 0.46254995 0.54404378 0.00388447 -0.04753278 -0.01499283 323 TYR BBB CD1 +5387 C CD2 . TYR B 323 ? 0.54934913 0.46338809 0.54340184 0.00210904 -0.04035129 -0.01771126 323 TYR BBB CD2 +5388 C CE1 . TYR B 323 ? 0.55550289 0.47770402 0.54849279 0.00214229 -0.04841718 -0.01649611 323 TYR BBB CE1 +5389 C CE2 . TYR B 323 ? 0.55774093 0.46847239 0.53707695 -0.00039997 -0.04260062 -0.01905709 323 TYR BBB CE2 +5390 C CZ . TYR B 323 ? 0.58000255 0.49535272 0.55992329 -0.00012047 -0.04664540 -0.01811035 323 TYR BBB CZ +5391 O OH . TYR B 323 ? 0.65374160 0.56612951 0.62151074 -0.00258799 -0.04935512 -0.01827534 323 TYR BBB OH +5392 N N . ASP B 324 ? 0.54986292 0.46563351 0.58878183 0.00679703 -0.02560959 -0.01152670 324 ASP BBB N +5393 C CA . ASP B 324 ? 0.57806259 0.48312515 0.61402339 0.00639284 -0.01347633 -0.01278698 324 ASP BBB CA +5394 C C . ASP B 324 ? 0.58413798 0.47896287 0.59282327 0.00318930 -0.01184872 -0.01681996 324 ASP BBB C +5395 O O . ASP B 324 ? 0.58633453 0.48379436 0.58468735 0.00193487 -0.01834244 -0.01746813 324 ASP BBB O +5396 C CB . ASP B 324 ? 0.59751332 0.50621271 0.64500093 0.00727145 -0.01308741 -0.01084507 324 ASP BBB CB +5397 C CG . ASP B 324 ? 0.66013086 0.55733329 0.70895714 0.00734065 0.00114945 -0.01135150 324 ASP BBB CG +5398 O OD1 . ASP B 324 ? 0.68849176 0.57212210 0.71531498 0.00497968 0.00836528 -0.01486259 324 ASP BBB OD1 +5399 O OD2 . ASP B 324 ? 0.67746079 0.57821345 0.74875802 0.00923570 0.00477007 -0.00794930 324 ASP BBB OD2 +5400 N N . GLN B 325 ? 0.61034054 0.49251994 0.60780537 0.00141103 -0.00328178 -0.01902388 325 GLN BBB N +5401 C CA . GLN B 325 ? 0.66195965 0.53248167 0.63190973 -0.00307046 -0.00346193 -0.02222378 325 GLN BBB CA +5402 C C . GLN B 325 ? 0.67271733 0.52484536 0.62835300 -0.00579974 0.00906920 -0.02409441 325 GLN BBB C +5403 O O . GLN B 325 ? 0.69289547 0.53019178 0.62334323 -0.01074318 0.01093452 -0.02664475 325 GLN BBB O +5404 C CB . GLN B 325 ? 0.68306088 0.54970670 0.64470971 -0.00477920 -0.00432137 -0.02381942 325 GLN BBB CB +5405 C CG . GLN B 325 ? 0.70000958 0.58129138 0.66768146 -0.00342114 -0.01707901 -0.02256697 325 GLN BBB CG +5406 C CD . GLN B 325 ? 0.75940710 0.63604063 0.71849191 -0.00535543 -0.01738985 -0.02418727 325 GLN BBB CD +5407 O OE1 . GLN B 325 ? 0.79349279 0.66095704 0.73256171 -0.00989880 -0.01909680 -0.02613100 325 GLN BBB OE1 +5408 N NE2 . GLN B 325 ? 0.78615391 0.66873085 0.76056838 -0.00235958 -0.01651706 -0.02290152 325 GLN BBB NE2 +5409 N N . SER B 326 ? 0.68330085 0.53511572 0.65365171 -0.00324336 0.01719662 -0.02259288 326 SER BBB N +5410 C CA . SER B 326 ? 0.72391403 0.55603665 0.68230939 -0.00544592 0.03223891 -0.02431696 326 SER BBB CA +5411 C C . SER B 326 ? 0.73503923 0.55699295 0.66524810 -0.01022012 0.02859027 -0.02597522 326 SER BBB C +5412 O O . SER B 326 ? 0.78247237 0.58298272 0.69175303 -0.01417739 0.03967883 -0.02815606 326 SER BBB O +5413 C CB . SER B 326 ? 0.71724391 0.55257100 0.70184600 -0.00131531 0.04177929 -0.02158084 326 SER BBB CB +5414 O OG . SER B 326 ? 0.73150635 0.58196539 0.72797620 0.00070123 0.03182722 -0.01925017 326 SER BBB OG +5415 N N . PHE B 327 ? 0.69319493 0.52896374 0.62262720 -0.01014490 0.01365073 -0.02455091 327 PHE BBB N +5416 C CA . PHE B 327 ? 0.70414609 0.53248167 0.60996437 -0.01466290 0.00772930 -0.02469612 327 PHE BBB CA +5417 C C . PHE B 327 ? 0.77251059 0.58360428 0.64946032 -0.02127677 0.00710800 -0.02677002 327 PHE BBB C +5418 O O . PHE B 327 ? 0.76358896 0.55901647 0.61520243 -0.02690122 0.00681186 -0.02702232 327 PHE BBB O +5419 C CB . PHE B 327 ? 0.65937185 0.50653899 0.57403523 -0.01288517 -0.00743196 -0.02218497 327 PHE BBB CB +5420 C CG . PHE B 327 ? 0.63842547 0.49388546 0.55185431 -0.01374255 -0.01837828 -0.02183635 327 PHE BBB CG +5421 C CD1 . PHE B 327 ? 0.63315821 0.48066470 0.52556473 -0.01919200 -0.02530015 -0.02151873 327 PHE BBB CD1 +5422 C CD2 . PHE B 327 ? 0.62837124 0.49859098 0.56166726 -0.00959860 -0.02206246 -0.02131614 327 PHE BBB CD2 +5423 C CE1 . PHE B 327 ? 0.62122184 0.47646743 0.51523596 -0.01992037 -0.03471301 -0.02076550 327 PHE BBB CE1 +5424 C CE2 . PHE B 327 ? 0.62131941 0.49785653 0.55329037 -0.01032255 -0.03071475 -0.02103461 327 PHE BBB CE2 +5425 C CZ . PHE B 327 ? 0.60143912 0.47104868 0.51516950 -0.01519980 -0.03655176 -0.02079488 327 PHE BBB CZ +5426 N N . GLU B 328 ? 0.81091321 0.62450022 0.69114649 -0.02113001 0.00584202 -0.02788087 328 GLU BBB N +5427 C CA . GLU B 328 ? 0.92174983 0.71723235 0.77582085 -0.02771468 0.00703093 -0.03024861 328 GLU BBB CA +5428 C C . GLU B 328 ? 1.02223730 0.79158753 0.85797870 -0.03118441 0.02438044 -0.03306350 328 GLU BBB C +5429 O O . GLU B 328 ? 1.05787420 0.82703090 0.91072166 -0.02661402 0.03732472 -0.03316736 328 GLU BBB O +5430 C CB . GLU B 328 ? 0.89512527 0.69795078 0.75980794 -0.02594600 0.00544616 -0.03110596 328 GLU BBB CB +5431 C CG . GLU B 328 ? 0.86973780 0.69639349 0.75281519 -0.02222137 -0.00919309 -0.02851555 328 GLU BBB CG +5432 C CD . GLU B 328 ? 0.88598537 0.71387100 0.75488907 -0.02701622 -0.02298633 -0.02726900 328 GLU BBB CD +5433 O OE1 . GLU B 328 ? 0.86390865 0.67847937 0.71042049 -0.03312439 -0.02588696 -0.02682380 328 GLU BBB OE1 +5434 O OE2 . GLU B 328 ? 0.84143019 0.68354130 0.72284782 -0.02476710 -0.03120103 -0.02607730 328 GLU BBB OE2 +5435 N N . SER B 329 ? 1.08385253 0.82986546 0.88462913 -0.03977332 0.02467805 -0.03492542 329 SER BBB N +5436 C CA . SER B 329 ? 1.19768929 0.91390109 0.97434270 -0.04447216 0.04191840 -0.03794545 329 SER BBB CA +5437 C C . SER B 329 ? 1.16280735 0.87999332 0.95075130 -0.04038228 0.05077670 -0.03670865 329 SER BBB C +5438 O O . SER B 329 ? 1.14946556 0.85832405 0.94833362 -0.03713655 0.06882986 -0.03801959 329 SER BBB O +5439 C CB . SER B 329 ? 1.27657580 0.98012328 1.05522919 -0.04394083 0.05805573 -0.04129841 329 SER BBB CB +5440 O OG . SER B 329 ? 1.34991002 1.04404676 1.10779095 -0.05023986 0.05180350 -0.04323572 329 SER BBB OG +5441 N N . ARG B 330 ? 1.11910248 0.84742463 0.90715969 -0.04032211 0.03796940 -0.03365676 330 ARG BBB N +5442 C CA . ARG B 330 ? 1.06810522 0.79139900 0.85570717 -0.03919453 0.04460236 -0.03260592 330 ARG BBB CA +5443 C C . ARG B 330 ? 1.07090211 0.77950382 0.82429445 -0.04748374 0.03443656 -0.03119230 330 ARG BBB C +5444 O O . ARG B 330 ? 1.02802348 0.74268693 0.77304578 -0.05125008 0.01803594 -0.02932744 330 ARG BBB O +5445 C CB . ARG B 330 ? 1.03489065 0.78781253 0.86011928 -0.03053737 0.03858068 -0.02956964 330 ARG BBB CB +5446 C CG . ARG B 330 ? 1.05913317 0.81002271 0.90055883 -0.02615673 0.05305754 -0.02928310 330 ARG BBB CG +5447 C CD . ARG B 330 ? 1.05940819 0.83852696 0.94104695 -0.01807070 0.04814887 -0.02667830 330 ARG BBB CD +5448 N NE . ARG B 330 ? 1.10494936 0.90300167 0.99180841 -0.01698145 0.03082507 -0.02419036 330 ARG BBB NE +5449 C CZ . ARG B 330 ? 1.09074354 0.91243911 1.00515425 -0.01175359 0.02209022 -0.02215426 330 ARG BBB CZ +5450 N NH1 . ARG B 330 ? 1.07276297 0.90387303 1.01294875 -0.00734993 0.02650906 -0.02163646 330 ARG BBB NH1 +5451 N NH2 . ARG B 330 ? 1.08327854 0.91788369 0.99887466 -0.01141617 0.00884666 -0.02023077 330 ARG BBB NH2 +5452 N N . ASP B 331 ? 1.09394300 0.78224874 0.82811368 -0.05065826 0.04428216 -0.03155394 331 ASP BBB N +5453 C CA . ASP B 331 ? 1.09439695 0.76435715 0.79269528 -0.05959841 0.03548205 -0.02962435 331 ASP BBB CA +5454 C C . ASP B 331 ? 1.02150238 0.70320702 0.73076999 -0.05623339 0.03045399 -0.02582664 331 ASP BBB C +5455 O O . ASP B 331 ? 0.98600513 0.65490687 0.69103944 -0.05536219 0.04445666 -0.02678346 331 ASP BBB O +5456 C CB . ASP B 331 ? 1.17423129 0.80365121 0.83114123 -0.06841355 0.05113949 -0.03327580 331 ASP BBB CB +5457 C CG . ASP B 331 ? 1.23555851 0.84534132 0.86278808 -0.07729018 0.04808162 -0.03570809 331 ASP BBB CG +5458 O OD1 . ASP B 331 ? 1.19293284 0.82239008 0.83588070 -0.07555861 0.03524661 -0.03477184 331 ASP BBB OD1 +5459 O OD2 . ASP B 331 ? 1.33999062 0.91308647 0.92675185 -0.08644841 0.05888329 -0.03858567 331 ASP BBB OD2 +5460 N N . LEU B 332 ? 0.95208478 0.65677762 0.67505729 -0.05464215 0.01115493 -0.02136866 332 LEU BBB N +5461 C CA . LEU B 332 ? 0.91875553 0.63685089 0.65449297 -0.05124373 0.00491126 -0.01737348 332 LEU BBB CA +5462 C C . LEU B 332 ? 0.90468389 0.61643249 0.61777097 -0.05881847 -0.01216466 -0.01209912 332 LEU BBB C +5463 O O . LEU B 332 ? 0.90899265 0.61572188 0.60728931 -0.06498395 -0.02329003 -0.01076890 332 LEU BBB O +5464 C CB . LEU B 332 ? 0.88338733 0.63524091 0.66027975 -0.04190519 -0.00150466 -0.01616077 332 LEU BBB CB +5465 C CG . LEU B 332 ? 0.85980558 0.62143630 0.66269028 -0.03497056 0.01054135 -0.01980395 332 LEU BBB CG +5466 C CD1 . LEU B 332 ? 0.80260926 0.59445983 0.63992095 -0.02766525 0.00146236 -0.01803636 332 LEU BBB CD1 +5467 C CD2 . LEU B 332 ? 0.87630367 0.62565601 0.68150032 -0.03286347 0.02883653 -0.02175735 332 LEU BBB CD2 +5468 N N . LEU B 333 ? 0.87387526 0.58689904 0.58698845 -0.05826110 -0.01479899 -0.00842116 333 LEU BBB N +5469 C CA . LEU B 333 ? 0.86564946 0.57851946 0.56689441 -0.06380852 -0.03255319 -0.00156646 333 LEU BBB CA +5470 C C . LEU B 333 ? 0.83305621 0.57766813 0.56805503 -0.05800723 -0.04688803 0.00248327 333 LEU BBB C +5471 O O . LEU B 333 ? 0.82226706 0.58750659 0.58693498 -0.04978774 -0.04252502 -0.00032395 333 LEU BBB O +5472 C CB . LEU B 333 ? 0.89035684 0.59287989 0.58128828 -0.06462250 -0.02831994 0.00094541 333 LEU BBB CB +5473 C CG . LEU B 333 ? 0.93172657 0.60092324 0.58965051 -0.06983444 -0.01110382 -0.00320398 333 LEU BBB CG +5474 C CD1 . LEU B 333 ? 0.94851756 0.60620278 0.59240603 -0.07210550 -0.01040763 0.00062089 333 LEU BBB CD1 +5475 C CD2 . LEU B 333 ? 0.96353251 0.60406840 0.58185828 -0.08084987 -0.01270736 -0.00475302 333 LEU BBB CD2 +5476 N N . ILE B 334 ? 0.83698142 0.58400631 0.56719249 -0.06276873 -0.06396024 0.00972557 334 ILE BBB N +5477 C CA . ILE B 334 ? 0.80257052 0.57499874 0.56117511 -0.05902183 -0.07733712 0.01417074 334 ILE BBB CA +5478 C C . ILE B 334 ? 0.75995529 0.55485159 0.55077302 -0.04949972 -0.07401156 0.01491920 334 ILE BBB C +5479 O O . ILE B 334 ? 0.68672466 0.50298685 0.50471640 -0.04397410 -0.07821013 0.01567851 334 ILE BBB O +5480 C CB . ILE B 334 ? 0.81816906 0.58498436 0.56419241 -0.06749110 -0.09622276 0.02296102 334 ILE BBB CB +5481 C CG1 . ILE B 334 ? 0.79383564 0.58259881 0.56677580 -0.06511902 -0.10867971 0.02712736 334 ILE BBB CG1 +5482 C CG2 . ILE B 334 ? 0.84657538 0.60999662 0.58896011 -0.06885710 -0.10075410 0.02942459 334 ILE BBB CG2 +5483 C CD1 . ILE B 334 ? 0.81565481 0.59847903 0.57870722 -0.07429835 -0.12792151 0.03633184 334 ILE BBB CD1 +5484 N N . ASP B 335 ? 0.79708576 0.58492535 0.58276880 -0.04820867 -0.06588650 0.01457900 335 ASP BBB N +5485 C CA . ASP B 335 ? 0.80192608 0.60742944 0.61434084 -0.04025253 -0.06180454 0.01494840 335 ASP BBB CA +5486 C C . ASP B 335 ? 0.75414842 0.57143188 0.58701098 -0.03297773 -0.05034428 0.00809981 335 ASP BBB C +5487 O O . ASP B 335 ? 0.67218053 0.50914627 0.53129643 -0.02689032 -0.05182553 0.00824827 335 ASP BBB O +5488 C CB . ASP B 335 ? 0.87194782 0.66494185 0.67167926 -0.04165030 -0.05655570 0.01678473 335 ASP BBB CB +5489 C CG . ASP B 335 ? 1.00809073 0.77511621 0.77893382 -0.04602351 -0.04373334 0.01220300 335 ASP BBB CG +5490 O OD1 . ASP B 335 ? 1.11874092 0.86457974 0.85849226 -0.05470623 -0.04806703 0.01347627 335 ASP BBB OD1 +5491 O OD2 . ASP B 335 ? 1.06436610 0.83110565 0.84376907 -0.04119261 -0.02913821 0.00762237 335 ASP BBB OD2 +5492 N N . GLU B 336 ? 0.76405001 0.56777298 0.58452237 -0.03410250 -0.03880020 0.00258540 336 GLU BBB N +5493 C CA . GLU B 336 ? 0.76001209 0.57379758 0.60062003 -0.02802083 -0.02906425 -0.00266529 336 GLU BBB CA +5494 C C . GLU B 336 ? 0.69655931 0.52691925 0.55301213 -0.02578584 -0.03751567 -0.00276328 336 GLU BBB C +5495 O O . GLU B 336 ? 0.70556486 0.55347204 0.58640033 -0.01996418 -0.03753802 -0.00364915 336 GLU BBB O +5496 C CB . GLU B 336 ? 0.82489228 0.61928451 0.64996749 -0.03019146 -0.01485023 -0.00740070 336 GLU BBB CB +5497 C CG . GLU B 336 ? 0.93364322 0.70906055 0.74226624 -0.03239843 -0.00394481 -0.00762726 336 GLU BBB CG +5498 C CD . GLU B 336 ? 1.02797270 0.78042531 0.82002914 -0.03488642 0.01290145 -0.01210689 336 GLU BBB CD +5499 O OE1 . GLU B 336 ? 1.05759871 0.81209254 0.86737084 -0.02990972 0.02652983 -0.01445303 336 GLU BBB OE1 +5500 O OE2 . GLU B 336 ? 1.04814196 0.77922302 0.80953759 -0.04225278 0.01281489 -0.01289233 336 GLU BBB OE2 +5501 N N . TRP B 337 ? 0.64428949 0.46757585 0.48543811 -0.03104667 -0.04488895 -0.00168957 337 TRP BBB N +5502 C CA . TRP B 337 ? 0.60751283 0.44505310 0.46246475 -0.02943399 -0.05293400 -0.00129199 337 TRP BBB CA +5503 C C . TRP B 337 ? 0.56447780 0.42123622 0.44181556 -0.02531007 -0.06110948 0.00279800 337 TRP BBB C +5504 O O . TRP B 337 ? 0.53595471 0.40733171 0.43241501 -0.02084188 -0.06203495 0.00155083 337 TRP BBB O +5505 C CB . TRP B 337 ? 0.62195718 0.44795942 0.45642841 -0.03681101 -0.06128415 0.00043856 337 TRP BBB CB +5506 C CG . TRP B 337 ? 0.63493347 0.44296300 0.44963279 -0.04048326 -0.05228991 -0.00459840 337 TRP BBB CG +5507 C CD1 . TRP B 337 ? 0.66712368 0.44987607 0.44924366 -0.04866601 -0.05033398 -0.00499541 337 TRP BBB CD1 +5508 C CD2 . TRP B 337 ? 0.61566710 0.42773360 0.44105145 -0.03655851 -0.04346735 -0.00969285 337 TRP BBB CD2 +5509 N NE1 . TRP B 337 ? 0.66687167 0.43703604 0.43893167 -0.04979206 -0.03914833 -0.01051500 337 TRP BBB NE1 +5510 C CE2 . TRP B 337 ? 0.63804018 0.42688721 0.43795604 -0.04216738 -0.03509578 -0.01309498 337 TRP BBB CE2 +5511 C CE3 . TRP B 337 ? 0.58421946 0.41558987 0.43697259 -0.02937366 -0.04182214 -0.01135937 337 TRP BBB CE3 +5512 C CZ2 . TRP B 337 ? 0.63424021 0.42039680 0.43887615 -0.03999178 -0.02454068 -0.01775432 337 TRP BBB CZ2 +5513 C CZ3 . TRP B 337 ? 0.57988119 0.40898639 0.43661031 -0.02758912 -0.03314388 -0.01547022 337 TRP BBB CZ3 +5514 C CH2 . TRP B 337 ? 0.61243618 0.42007926 0.44713104 -0.03244762 -0.02433431 -0.01846772 337 TRP BBB CH2 +5515 N N . LYS B 338 ? 0.56064951 0.41571909 0.43462789 -0.02718648 -0.06661188 0.00796908 338 LYS BBB N +5516 C CA . LYS B 338 ? 0.54718864 0.41836181 0.44266602 -0.02341916 -0.07259378 0.01228418 338 LYS BBB CA +5517 C C . LYS B 338 ? 0.51892114 0.40047950 0.43241200 -0.01679803 -0.06392491 0.00850210 338 LYS BBB C +5518 O O . LYS B 338 ? 0.52907813 0.42402443 0.46101886 -0.01284785 -0.06531520 0.00836991 338 LYS BBB O +5519 C CB . LYS B 338 ? 0.56929153 0.43572208 0.45868060 -0.02683358 -0.07980816 0.01940306 338 LYS BBB CB +5520 C CG . LYS B 338 ? 0.57265615 0.45445803 0.48559719 -0.02354240 -0.08615772 0.02518481 338 LYS BBB CG +5521 C CD . LYS B 338 ? 0.59896749 0.47853261 0.51236731 -0.02432740 -0.08882728 0.03128929 338 LYS BBB CD +5522 C CE . LYS B 338 ? 0.63596052 0.50830460 0.53961474 -0.03113981 -0.10214618 0.04015095 338 LYS BBB CE +5523 N NZ . LYS B 338 ? 0.63082498 0.51740181 0.56002033 -0.02932823 -0.11042444 0.04760968 338 LYS BBB NZ +5524 N N . SER B 339 ? 0.50129801 0.37510842 0.40864718 -0.01616889 -0.05476128 0.00551359 339 SER BBB N +5525 C CA . SER B 339 ? 0.47268587 0.35527036 0.39705962 -0.01097675 -0.04790832 0.00282776 339 SER BBB CA +5526 C C . SER B 339 ? 0.43704444 0.32761654 0.37351963 -0.00799130 -0.04527749 -0.00146693 339 SER BBB C +5527 O O . SER B 339 ? 0.41802338 0.31980121 0.37071082 -0.00455463 -0.04585395 -0.00216552 339 SER BBB O +5528 C CB . SER B 339 ? 0.48977712 0.36222553 0.40709659 -0.01121583 -0.03889758 0.00152810 339 SER BBB CB +5529 O OG . SER B 339 ? 0.53655130 0.39611045 0.44105223 -0.01328690 -0.03117616 -0.00191304 339 SER BBB OG +5530 N N . LEU B 340 ? 0.42622510 0.30967343 0.35358581 -0.00983195 -0.04265224 -0.00403765 340 LEU BBB N +5531 C CA . LEU B 340 ? 0.41231924 0.30301940 0.35089123 -0.00738963 -0.04147819 -0.00707131 340 LEU BBB CA +5532 C C . LEU B 340 ? 0.39646778 0.29902953 0.34478354 -0.00604739 -0.04975631 -0.00556574 340 LEU BBB C +5533 O O . LEU B 340 ? 0.37709230 0.28858858 0.33889663 -0.00308915 -0.04970541 -0.00705833 340 LEU BBB O +5534 C CB . LEU B 340 ? 0.42297775 0.30253261 0.34829360 -0.01019206 -0.03771335 -0.00928703 340 LEU BBB CB +5535 C CG . LEU B 340 ? 0.42799163 0.29545668 0.34848413 -0.01045219 -0.02559796 -0.01174072 340 LEU BBB CG +5536 C CD1 . LEU B 340 ? 0.43849319 0.29136020 0.34171110 -0.01420631 -0.02116794 -0.01378834 340 LEU BBB CD1 +5537 C CD2 . LEU B 340 ? 0.40567946 0.28259191 0.34890983 -0.00581688 -0.02023449 -0.01319784 340 LEU BBB CD2 +5538 N N . THR B 341 ? 0.40650240 0.30789453 0.34788591 -0.00871123 -0.05690813 -0.00210777 341 THR BBB N +5539 C CA . THR B 341 ? 0.39720374 0.30852565 0.34939641 -0.00742106 -0.06315850 -0.00006590 341 THR BBB CA +5540 C C . THR B 341 ? 0.37906694 0.29850817 0.34529883 -0.00403900 -0.06210017 0.00094894 341 THR BBB C +5541 O O . THR B 341 ? 0.36743605 0.29373440 0.34389782 -0.00175440 -0.06224112 -0.00009493 341 THR BBB O +5542 C CB . THR B 341 ? 0.41159785 0.31997585 0.35688841 -0.01134900 -0.07141799 0.00478259 341 THR BBB CB +5543 O OG1 . THR B 341 ? 0.42140192 0.32056236 0.35168162 -0.01513764 -0.07196991 0.00292036 341 THR BBB OG1 +5544 C CG2 . THR B 341 ? 0.40801731 0.32642853 0.36810496 -0.00971624 -0.07645242 0.00781314 341 THR BBB CG2 +5545 N N . TYR B 342 ? 0.38062915 0.29742679 0.34552497 -0.00416159 -0.06048888 0.00290231 342 TYR BBB N +5546 C CA . TYR B 342 ? 0.38141906 0.30410117 0.35832101 -0.00142771 -0.05869421 0.00383512 342 TYR BBB CA +5547 C C . TYR B 342 ? 0.37263465 0.29894695 0.35684359 0.00090775 -0.05427463 -0.00084373 342 TYR BBB C +5548 O O . TYR B 342 ? 0.35690960 0.28780529 0.34921908 0.00236756 -0.05442328 -0.00125869 342 TYR BBB O +5549 C CB . TYR B 342 ? 0.39161628 0.30977616 0.36483532 -0.00208927 -0.05704635 0.00645578 342 TYR BBB CB +5550 C CG . TYR B 342 ? 0.39509708 0.31821761 0.38030899 0.00038964 -0.05493531 0.00794852 342 TYR BBB CG +5551 C CD1 . TYR B 342 ? 0.40146869 0.32923788 0.39646113 0.00121422 -0.05787702 0.01225372 342 TYR BBB CD1 +5552 C CD2 . TYR B 342 ? 0.40461299 0.32704422 0.39266390 0.00177860 -0.04919251 0.00524993 342 TYR BBB CD2 +5553 C CE1 . TYR B 342 ? 0.40809071 0.33838642 0.41358677 0.00336939 -0.05411374 0.01344884 342 TYR BBB CE1 +5554 C CE2 . TYR B 342 ? 0.40791327 0.33324063 0.40534672 0.00349697 -0.04673325 0.00619927 342 TYR BBB CE2 +5555 C CZ . TYR B 342 ? 0.41401172 0.34263852 0.41930243 0.00431052 -0.04866035 0.01009981 342 TYR BBB CZ +5556 O OH . TYR B 342 ? 0.43190140 0.36141151 0.44585192 0.00589396 -0.04442399 0.01078007 342 TYR BBB OH +5557 N N . ASP B 343 ? 0.38306826 0.30592063 0.36425158 0.00073281 -0.05032837 -0.00384878 343 ASP BBB N +5558 C CA . ASP B 343 ? 0.40331042 0.32937527 0.39307734 0.00211762 -0.04787237 -0.00696706 343 ASP BBB CA +5559 C C . ASP B 343 ? 0.38892788 0.31940353 0.38231537 0.00251799 -0.05136105 -0.00822162 343 ASP BBB C +5560 O O . ASP B 343 ? 0.37070307 0.30365470 0.37011623 0.00290774 -0.05185141 -0.00947099 343 ASP BBB O +5561 C CB . ASP B 343 ? 0.43352291 0.35530120 0.42267063 0.00186772 -0.04311414 -0.00878399 343 ASP BBB CB +5562 C CG . ASP B 343 ? 0.47273245 0.38881895 0.45992827 0.00166830 -0.03738829 -0.00823805 343 ASP BBB CG +5563 O OD1 . ASP B 343 ? 0.47952676 0.39819309 0.47239858 0.00243547 -0.03707902 -0.00750187 343 ASP BBB OD1 +5564 O OD2 . ASP B 343 ? 0.52970803 0.43734625 0.50892282 0.00054730 -0.03230212 -0.00873518 343 ASP BBB OD2 +5565 N N . GLU B 344 ? 0.39088100 0.32076499 0.37900138 0.00180201 -0.05387403 -0.00784445 344 GLU BBB N +5566 C CA . GLU B 344 ? 0.40046513 0.33345497 0.39091918 0.00215141 -0.05656230 -0.00893180 344 GLU BBB CA +5567 C C . GLU B 344 ? 0.38209140 0.31739977 0.37598601 0.00274037 -0.05791585 -0.00759556 344 GLU BBB C +5568 O O . GLU B 344 ? 0.37957221 0.31539023 0.37532014 0.00294292 -0.05824152 -0.00908372 344 GLU BBB O +5569 C CB . GLU B 344 ? 0.42542869 0.35651255 0.40959156 0.00104374 -0.05828290 -0.00886329 344 GLU BBB CB +5570 C CG . GLU B 344 ? 0.45073938 0.37765825 0.43209779 0.00057359 -0.05471907 -0.01081818 344 GLU BBB CG +5571 C CD . GLU B 344 ? 0.48287004 0.41274062 0.47334832 0.00187445 -0.05367512 -0.01246042 344 GLU BBB CD +5572 O OE1 . GLU B 344 ? 0.53633368 0.46988449 0.52992260 0.00228608 -0.05721254 -0.01271127 344 GLU BBB OE1 +5573 O OE2 . GLU B 344 ? 0.51733452 0.44496387 0.51223654 0.00220645 -0.04926860 -0.01296452 344 GLU BBB OE2 +5574 N N . VAL B 345 ? 0.37508702 0.31040889 0.36974296 0.00273796 -0.05821836 -0.00437579 345 VAL BBB N +5575 C CA . VAL B 345 ? 0.37948948 0.31609985 0.38036075 0.00365126 -0.05734718 -0.00241757 345 VAL BBB CA +5576 C C . VAL B 345 ? 0.38769254 0.32247898 0.39052755 0.00408789 -0.05354953 -0.00462159 345 VAL BBB C +5577 O O . VAL B 345 ? 0.38166928 0.31416598 0.38486600 0.00401938 -0.05166263 -0.00601664 345 VAL BBB O +5578 C CB . VAL B 345 ? 0.38068080 0.31815150 0.38538760 0.00349686 -0.05898853 0.00293092 345 VAL BBB CB +5579 C CG1 . VAL B 345 ? 0.37413457 0.31250212 0.38926363 0.00497197 -0.05588138 0.00567235 345 VAL BBB CG1 +5580 C CG2 . VAL B 345 ? 0.38002658 0.31770310 0.38118756 0.00163960 -0.06453045 0.00559144 345 VAL BBB CG2 +5581 N N . ILE B 346 ? 0.40691379 0.34105435 0.40951174 0.00397728 -0.05219746 -0.00493400 346 ILE BBB N +5582 C CA . ILE B 346 ? 0.43012726 0.36213583 0.43490663 0.00381723 -0.04904925 -0.00637208 346 ILE BBB CA +5583 C C . ILE B 346 ? 0.43074840 0.36092660 0.43348849 0.00228899 -0.05033610 -0.00992691 346 ILE BBB C +5584 O O . ILE B 346 ? 0.45010561 0.37598336 0.45131108 0.00094373 -0.04886950 -0.01135117 346 ILE BBB O +5585 C CB . ILE B 346 ? 0.44879422 0.38064328 0.45459449 0.00406090 -0.04734088 -0.00529993 346 ILE BBB CB +5586 C CG1 . ILE B 346 ? 0.47393405 0.40537548 0.48333102 0.00498472 -0.04518915 -0.00161141 346 ILE BBB CG1 +5587 C CG2 . ILE B 346 ? 0.44990033 0.38049850 0.45779309 0.00318777 -0.04588073 -0.00800747 346 ILE BBB CG2 +5588 C CD1 . ILE B 346 ? 0.50325221 0.43657267 0.51511097 0.00548366 -0.04763037 0.00257992 346 ILE BBB CD1 +5589 N N . SER B 347 ? 0.42091215 0.35302767 0.42315769 0.00197530 -0.05319992 -0.01094719 347 SER BBB N +5590 C CA . SER B 347 ? 0.41719788 0.34818080 0.42015862 0.00016347 -0.05599580 -0.01282348 347 SER BBB CA +5591 C C . SER B 347 ? 0.39949214 0.32838473 0.39725864 -0.00075806 -0.05855981 -0.01367093 347 SER BBB C +5592 O O . SER B 347 ? 0.37146163 0.29873613 0.36849096 -0.00276961 -0.06241769 -0.01444036 347 SER BBB O +5593 C CB . SER B 347 ? 0.41860217 0.35237038 0.42739335 0.00049007 -0.05662184 -0.01260219 347 SER BBB CB +5594 O OG . SER B 347 ? 0.42473504 0.35990527 0.43141866 0.00157590 -0.05678628 -0.01233071 347 SER BBB OG +5595 N N . PHE B 348 ? 0.39695227 0.32535324 0.39199510 0.00043413 -0.05663055 -0.01291465 348 PHE BBB N +5596 C CA . PHE B 348 ? 0.40540114 0.33119559 0.39572936 -0.00015860 -0.05778484 -0.01362316 348 PHE BBB CA +5597 C C . PHE B 348 ? 0.43313190 0.35017449 0.41581032 -0.00305589 -0.05737001 -0.01542067 348 PHE BBB C +5598 O O . PHE B 348 ? 0.45862484 0.37048119 0.43923098 -0.00372507 -0.05313512 -0.01576494 348 PHE BBB O +5599 C CB . PHE B 348 ? 0.39656916 0.32340595 0.38854539 0.00161093 -0.05513211 -0.01176242 348 PHE BBB CB +5600 C CG . PHE B 348 ? 0.38415450 0.30678201 0.37157744 0.00104055 -0.05455957 -0.01258081 348 PHE BBB CG +5601 C CD1 . PHE B 348 ? 0.36266863 0.28774589 0.34877789 0.00110080 -0.05809671 -0.01299972 348 PHE BBB CD1 +5602 C CD2 . PHE B 348 ? 0.38258874 0.29689616 0.36588526 0.00017088 -0.04941180 -0.01316759 348 PHE BBB CD2 +5603 C CE1 . PHE B 348 ? 0.35990119 0.28028184 0.34109581 0.00048797 -0.05730017 -0.01371760 348 PHE BBB CE1 +5604 C CE2 . PHE B 348 ? 0.38916576 0.29720175 0.36628604 -0.00066883 -0.04769035 -0.01409969 348 PHE BBB CE2 +5605 C CZ . PHE B 348 ? 0.37494874 0.28654632 0.35119921 -0.00043471 -0.05205978 -0.01426388 348 PHE BBB CZ +5606 N N . VAL B 349 ? 0.46823525 0.38203463 0.44536382 -0.00522759 -0.06162861 -0.01634789 349 VAL BBB N +5607 C CA . VAL B 349 ? 0.51774675 0.41979462 0.48260480 -0.00926231 -0.06207450 -0.01792051 349 VAL BBB CA +5608 C C . VAL B 349 ? 0.54164898 0.43924946 0.49970663 -0.00908411 -0.06057116 -0.01822972 349 VAL BBB C +5609 O O . VAL B 349 ? 0.54669732 0.45041940 0.50875896 -0.00765752 -0.06409512 -0.01737082 349 VAL BBB O +5610 C CB . VAL B 349 ? 0.53111279 0.43110362 0.49420121 -0.01331692 -0.07016014 -0.01773155 349 VAL BBB CB +5611 C CG1 . VAL B 349 ? 0.53807914 0.42322344 0.48386687 -0.01898129 -0.07281578 -0.01894077 349 VAL BBB CG1 +5612 C CG2 . VAL B 349 ? 0.51996595 0.42336828 0.49088642 -0.01377293 -0.07082199 -0.01734324 349 VAL BBB CG2 +5613 N N . PRO B 350 ? 0.62036741 0.50616074 0.56819040 -0.01054112 -0.05420770 -0.01946343 350 PRO BBB N +5614 C CA . PRO B 350 ? 0.66378510 0.54356706 0.60484034 -0.01054603 -0.05152546 -0.01974731 350 PRO BBB CA +5615 C C . PRO B 350 ? 0.72935903 0.60410976 0.65987283 -0.01416602 -0.05922563 -0.02014884 350 PRO BBB C +5616 O O . PRO B 350 ? 0.73706019 0.60739166 0.66128951 -0.01833923 -0.06570934 -0.02031598 350 PRO BBB O +5617 C CB . PRO B 350 ? 0.67128563 0.53532201 0.60155463 -0.01243101 -0.04160922 -0.02124354 350 PRO BBB CB +5618 C CG . PRO B 350 ? 0.66027027 0.52622312 0.59705198 -0.01169641 -0.03811177 -0.02106227 350 PRO BBB CG +5619 C CD . PRO B 350 ? 0.63818467 0.51422805 0.58041978 -0.01228976 -0.04771410 -0.02067865 350 PRO BBB CD +5620 N N . PRO B 351 ? 0.86138445 0.73618811 0.79034287 -0.01305141 -0.05922700 -0.01971829 351 PRO BBB N +5621 C CA . PRO B 351 ? 0.89687932 0.76653671 0.81627607 -0.01642975 -0.06672101 -0.01928800 351 PRO BBB CA +5622 C C . PRO B 351 ? 0.97518384 0.82428861 0.87174332 -0.02284779 -0.06628536 -0.02082989 351 PRO BBB C +5623 O O . PRO B 351 ? 1.03555298 0.87279099 0.92286527 -0.02356832 -0.05650495 -0.02279449 351 PRO BBB O +5624 C CB . PRO B 351 ? 0.90457284 0.77784920 0.82755208 -0.01323742 -0.06394018 -0.01877205 351 PRO BBB CB +5625 C CG . PRO B 351 ? 0.90750933 0.77924478 0.83445096 -0.01039012 -0.05319580 -0.01935343 351 PRO BBB CG +5626 C CD . PRO B 351 ? 0.89303887 0.77199173 0.82983828 -0.00894481 -0.05235982 -0.01903385 351 PRO BBB CD +5627 N N . PRO B 352 ? 1.00529790 0.84809935 0.89189726 -0.02825991 -0.07672867 -0.01957077 352 PRO BBB N +5628 C CA . PRO B 352 ? 1.06842160 0.88839543 0.92864949 -0.03607990 -0.07792593 -0.02083529 352 PRO BBB CA +5629 C C . PRO B 352 ? 1.10362530 0.90759027 0.94612086 -0.03707184 -0.06946509 -0.02253526 352 PRO BBB C +5630 O O . PRO B 352 ? 1.08553851 0.89553511 0.93346792 -0.03403452 -0.06999841 -0.02127673 352 PRO BBB O +5631 C CB . PRO B 352 ? 1.09092474 0.91118056 0.94930959 -0.04123562 -0.09359799 -0.01727613 352 PRO BBB CB +5632 C CG . PRO B 352 ? 1.05928206 0.90330446 0.94675732 -0.03562370 -0.09820046 -0.01468845 352 PRO BBB CG +5633 C CD . PRO B 352 ? 1.01100469 0.86683631 0.91143763 -0.02773758 -0.08789418 -0.01626396 352 PRO BBB CD +5634 N N . LEU B 353 ? 1.19271433 0.97524911 1.01428819 -0.04130652 -0.06031943 -0.02549089 353 LEU BBB N +5635 C CA . LEU B 353 ? 1.27642441 1.03841901 1.07738829 -0.04349856 -0.05050812 -0.02729942 353 LEU BBB CA +5636 C C . LEU B 353 ? 1.31846786 1.05335259 1.08489823 -0.05420806 -0.05661369 -0.02804293 353 LEU BBB C +5637 O O . LEU B 353 ? 1.30342519 1.04060316 1.06621885 -0.05787305 -0.07156502 -0.02492172 353 LEU BBB O +5638 C CB . LEU B 353 ? 1.29577899 1.05112231 1.09964645 -0.04009978 -0.03238491 -0.02979572 353 LEU BBB CB +5639 C CG . LEU B 353 ? 1.28794992 1.06166077 1.11874318 -0.03110331 -0.02454699 -0.02828619 353 LEU BBB CG +5640 C CD1 . LEU B 353 ? 1.26493776 1.06522202 1.12358749 -0.02551856 -0.03094457 -0.02623806 353 LEU BBB CD1 +5641 C CD2 . LEU B 353 ? 1.30997753 1.07049108 1.14016962 -0.02931250 -0.00582945 -0.02960952 353 LEU BBB CD2 +# +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 MET 1 1 ? ? ? AAA . n +A 1 2 SER 2 2 ? ? ? AAA . n +A 1 3 GLN 3 3 ? ? ? AAA . n +A 1 4 GLU 4 4 ? ? ? AAA . n +A 1 5 ARG 5 5 5 ARG ARG AAA . n +A 1 6 PRO 6 6 6 PRO PRO AAA . n +A 1 7 THR 7 7 7 THR THR AAA . n +A 1 8 PHE 8 8 8 PHE PHE AAA . n +A 1 9 TYR 9 9 9 TYR TYR AAA . n +A 1 10 ARG 10 10 10 ARG ARG AAA . n +A 1 11 GLN 11 11 11 GLN GLN AAA . n +A 1 12 GLU 12 12 12 GLU GLU AAA . n +A 1 13 LEU 13 13 13 LEU LEU AAA . n +A 1 14 ASN 14 14 14 ASN ASN AAA . n +A 1 15 LYS 15 15 15 LYS LYS AAA . n +A 1 16 THR 16 16 16 THR THR AAA . n +A 1 17 ILE 17 17 17 ILE ILE AAA . n +A 1 18 TRP 18 18 18 TRP TRP AAA . n +A 1 19 GLU 19 19 19 GLU GLU AAA . n +A 1 20 VAL 20 20 20 VAL VAL AAA . n +A 1 21 PRO 21 21 21 PRO PRO AAA . n +A 1 22 GLU 22 22 22 GLU GLU AAA . n +A 1 23 ARG 23 23 23 ARG ARG AAA . n +A 1 24 TYR 24 24 24 TYR TYR AAA . n +A 1 25 GLN 25 25 25 GLN GLN AAA . n +A 1 26 ASN 26 26 26 ASN ASN AAA . n +A 1 27 LEU 27 27 27 LEU LEU AAA . n +A 1 28 SER 28 28 28 SER SER AAA . n +A 1 29 PRO 29 29 29 PRO PRO AAA . n +A 1 30 VAL 30 30 30 VAL VAL AAA . n +A 1 31 GLY 31 31 31 GLY GLY AAA . n +A 1 32 SER 32 32 32 SER SER AAA . n +A 1 33 GLY 33 33 33 GLY GLY AAA . n +A 1 34 ALA 34 34 34 ALA ALA AAA . n +A 1 35 TYR 35 35 35 TYR TYR AAA . n +A 1 36 GLY 36 36 36 GLY GLY AAA . n +A 1 37 SER 37 37 37 SER SER AAA . n +A 1 38 VAL 38 38 38 VAL VAL AAA . n +A 1 39 CYS 39 39 39 CYS CYS AAA . n +A 1 40 ALA 40 40 40 ALA ALA AAA . n +A 1 41 ALA 41 41 41 ALA ALA AAA . n +A 1 42 PHE 42 42 42 PHE PHE AAA . n +A 1 43 ASP 43 43 43 ASP ASP AAA . n +A 1 44 THR 44 44 44 THR THR AAA . n +A 1 45 LYS 45 45 45 LYS LYS AAA . n +A 1 46 THR 46 46 46 THR THR AAA . n +A 1 47 GLY 47 47 47 GLY GLY AAA . n +A 1 48 HIS 48 48 48 HIS HIS AAA . n +A 1 49 ARG 49 49 49 ARG ARG AAA . n +A 1 50 VAL 50 50 50 VAL VAL AAA . n +A 1 51 ALA 51 51 51 ALA ALA AAA . n +A 1 52 VAL 52 52 52 VAL VAL AAA . n +A 1 53 LYS 53 53 53 LYS LYS AAA . n +A 1 54 LYS 54 54 54 LYS LYS AAA . n +A 1 55 LEU 55 55 55 LEU LEU AAA . n +A 1 56 SER 56 56 56 SER SER AAA . n +A 1 57 ARG 57 57 57 ARG ARG AAA . n +A 1 58 PRO 58 58 58 PRO PRO AAA . n +A 1 59 PHE 59 59 59 PHE PHE AAA . n +A 1 60 GLN 60 60 60 GLN GLN AAA . n +A 1 61 SER 61 61 61 SER SER AAA . n +A 1 62 ILE 62 62 62 ILE ILE AAA . n +A 1 63 ILE 63 63 63 ILE ILE AAA . n +A 1 64 HIS 64 64 64 HIS HIS AAA . n +A 1 65 ALA 65 65 65 ALA ALA AAA . n +A 1 66 LYS 66 66 66 LYS LYS AAA . n +A 1 67 ARG 67 67 67 ARG ARG AAA . n +A 1 68 THR 68 68 68 THR THR AAA . n +A 1 69 TYR 69 69 69 TYR TYR AAA . n +A 1 70 ARG 70 70 70 ARG ARG AAA . n +A 1 71 GLU 71 71 71 GLU GLU AAA . n +A 1 72 LEU 72 72 72 LEU LEU AAA . n +A 1 73 ARG 73 73 73 ARG ARG AAA . n +A 1 74 LEU 74 74 74 LEU LEU AAA . n +A 1 75 LEU 75 75 75 LEU LEU AAA . n +A 1 76 LYS 76 76 76 LYS LYS AAA . n +A 1 77 HIS 77 77 77 HIS HIS AAA . n +A 1 78 MET 78 78 78 MET MET AAA . n +A 1 79 LYS 79 79 79 LYS LYS AAA . n +A 1 80 HIS 80 80 80 HIS HIS AAA . n +A 1 81 GLU 81 81 81 GLU GLU AAA . n +A 1 82 ASN 82 82 82 ASN ASN AAA . n +A 1 83 VAL 83 83 83 VAL VAL AAA . n +A 1 84 ILE 84 84 84 ILE ILE AAA . n +A 1 85 GLY 85 85 85 GLY GLY AAA . n +A 1 86 LEU 86 86 86 LEU LEU AAA . n +A 1 87 LEU 87 87 87 LEU LEU AAA . n +A 1 88 ASP 88 88 88 ASP ASP AAA . n +A 1 89 VAL 89 89 89 VAL VAL AAA . n +A 1 90 PHE 90 90 90 PHE PHE AAA . n +A 1 91 THR 91 91 91 THR THR AAA . n +A 1 92 PRO 92 92 92 PRO PRO AAA . n +A 1 93 ALA 93 93 93 ALA ALA AAA . n +A 1 94 ARG 94 94 94 ARG ARG AAA . n +A 1 95 SER 95 95 95 SER SER AAA . n +A 1 96 LEU 96 96 96 LEU LEU AAA . n +A 1 97 GLU 97 97 97 GLU GLU AAA . n +A 1 98 GLU 98 98 98 GLU GLU AAA . n +A 1 99 PHE 99 99 99 PHE PHE AAA . n +A 1 100 ASN 100 100 100 ASN ASN AAA . n +A 1 101 ASP 101 101 101 ASP ASP AAA . n +A 1 102 VAL 102 102 102 VAL VAL AAA . n +A 1 103 TYR 103 103 103 TYR TYR AAA . n +A 1 104 LEU 104 104 104 LEU LEU AAA . n +A 1 105 VAL 105 105 105 VAL VAL AAA . n +A 1 106 THR 106 106 106 THR THR AAA . n +A 1 107 HIS 107 107 107 HIS HIS AAA . n +A 1 108 LEU 108 108 108 LEU LEU AAA . n +A 1 109 MET 109 109 109 MET MET AAA . n +A 1 110 GLY 110 110 110 GLY GLY AAA . n +A 1 111 ALA 111 111 111 ALA ALA AAA . n +A 1 112 ASP 112 112 112 ASP ASP AAA . n +A 1 113 LEU 113 113 113 LEU LEU AAA . n +A 1 114 ASN 114 114 114 ASN ASN AAA . n +A 1 115 ASN 115 115 115 ASN ASN AAA . n +A 1 116 ILE 116 116 116 ILE ILE AAA . n +A 1 117 VAL 117 117 117 VAL VAL AAA . n +A 1 118 LYS 118 118 118 LYS LYS AAA . n +A 1 119 CYS 119 119 119 CYS CYS AAA . n +A 1 120 GLN 120 120 120 GLN GLN AAA . n +A 1 121 LYS 121 121 121 LYS LYS AAA . n +A 1 122 LEU 122 122 122 LEU LEU AAA . n +A 1 123 THR 123 123 123 THR THR AAA . n +A 1 124 ASP 124 124 124 ASP ASP AAA . n +A 1 125 ASP 125 125 125 ASP ASP AAA . n +A 1 126 HIS 126 126 126 HIS HIS AAA . n +A 1 127 VAL 127 127 127 VAL VAL AAA . n +A 1 128 GLN 128 128 128 GLN GLN AAA . n +A 1 129 PHE 129 129 129 PHE PHE AAA . n +A 1 130 LEU 130 130 130 LEU LEU AAA . n +A 1 131 ILE 131 131 131 ILE ILE AAA . n +A 1 132 TYR 132 132 132 TYR TYR AAA . n +A 1 133 GLN 133 133 133 GLN GLN AAA . n +A 1 134 ILE 134 134 134 ILE ILE AAA . n +A 1 135 LEU 135 135 135 LEU LEU AAA . n +A 1 136 ARG 136 136 136 ARG ARG AAA . n +A 1 137 GLY 137 137 137 GLY GLY AAA . n +A 1 138 LEU 138 138 138 LEU LEU AAA . n +A 1 139 LYS 139 139 139 LYS LYS AAA . n +A 1 140 TYR 140 140 140 TYR TYR AAA . n +A 1 141 ILE 141 141 141 ILE ILE AAA . n +A 1 142 HIS 142 142 142 HIS HIS AAA . n +A 1 143 SER 143 143 143 SER SER AAA . n +A 1 144 ALA 144 144 144 ALA ALA AAA . n +A 1 145 ASP 145 145 145 ASP ASP AAA . n +A 1 146 ILE 146 146 146 ILE ILE AAA . n +A 1 147 ILE 147 147 147 ILE ILE AAA . n +A 1 148 HIS 148 148 148 HIS HIS AAA . n +A 1 149 ARG 149 149 149 ARG ARG AAA . n +A 1 150 ASP 150 150 150 ASP ASP AAA . n +A 1 151 LEU 151 151 151 LEU LEU AAA . n +A 1 152 LYS 152 152 152 LYS LYS AAA . n +A 1 153 PRO 153 153 153 PRO PRO AAA . n +A 1 154 SER 154 154 154 SER SER AAA . n +A 1 155 ASN 155 155 155 ASN ASN AAA . n +A 1 156 LEU 156 156 156 LEU LEU AAA . n +A 1 157 ALA 157 157 157 ALA ALA AAA . n +A 1 158 VAL 158 158 158 VAL VAL AAA . n +A 1 159 ASN 159 159 159 ASN ASN AAA . n +A 1 160 GLU 160 160 160 GLU GLU AAA . n +A 1 161 ASP 161 161 161 ASP ASP AAA . n +A 1 162 SER 162 162 162 SER SER AAA . n +A 1 163 GLU 163 163 163 GLU GLU AAA . n +A 1 164 LEU 164 164 164 LEU LEU AAA . n +A 1 165 LYS 165 165 165 LYS LYS AAA . n +A 1 166 ILE 166 166 166 ILE ILE AAA . n +A 1 167 LEU 167 167 167 LEU LEU AAA . n +A 1 168 ASP 168 168 168 ASP ASP AAA . n +A 1 169 PHE 169 169 169 PHE PHE AAA . n +A 1 170 GLY 170 170 170 GLY GLY AAA . n +A 1 171 LEU 171 171 171 LEU LEU AAA . n +A 1 172 ALA 172 172 172 ALA ALA AAA . n +A 1 173 ARG 173 173 173 ARG ARG AAA . n +A 1 174 HIS 174 174 174 HIS HIS AAA . n +A 1 175 THR 175 175 175 THR THR AAA . n +A 1 176 ASP 176 176 176 ASP ASP AAA . n +A 1 177 ASP 177 177 177 ASP ASP AAA . n +A 1 178 GLU 178 178 178 GLU GLU AAA . n +A 1 179 MET 179 179 179 MET MET AAA . n +A 1 180 THR 180 180 180 THR THR AAA . n +A 1 181 GLY 181 181 181 GLY GLY AAA . n +A 1 182 TYR 182 182 182 TYR TYR AAA . n +A 1 183 VAL 183 183 183 VAL VAL AAA . n +A 1 184 ALA 184 184 184 ALA ALA AAA . n +A 1 185 THR 185 185 185 THR THR AAA . n +A 1 186 ARG 186 186 186 ARG ARG AAA . n +A 1 187 TRP 187 187 187 TRP TRP AAA . n +A 1 188 TYR 188 188 188 TYR TYR AAA . n +A 1 189 ARG 189 189 189 ARG ARG AAA . n +A 1 190 ALA 190 190 190 ALA ALA AAA . n +A 1 191 PRO 191 191 191 PRO PRO AAA . n +A 1 192 GLU 192 192 192 GLU GLU AAA . n +A 1 193 ILE 193 193 193 ILE ILE AAA . n +A 1 194 MET 194 194 194 MET MET AAA . n +A 1 195 LEU 195 195 195 LEU LEU AAA . n +A 1 196 ASN 196 196 196 ASN ASN AAA . n +A 1 197 TRP 197 197 197 TRP TRP AAA . n +A 1 198 MET 198 198 198 MET MET AAA . n +A 1 199 HIS 199 199 199 HIS HIS AAA . n +A 1 200 TYR 200 200 200 TYR TYR AAA . n +A 1 201 ASN 201 201 201 ASN ASN AAA . n +A 1 202 GLN 202 202 202 GLN GLN AAA . n +A 1 203 THR 203 203 203 THR THR AAA . n +A 1 204 VAL 204 204 204 VAL VAL AAA . n +A 1 205 ASP 205 205 205 ASP ASP AAA . n +A 1 206 ILE 206 206 206 ILE ILE AAA . n +A 1 207 TRP 207 207 207 TRP TRP AAA . n +A 1 208 SER 208 208 208 SER SER AAA . n +A 1 209 VAL 209 209 209 VAL VAL AAA . n +A 1 210 GLY 210 210 210 GLY GLY AAA . n +A 1 211 CYS 211 211 211 CYS CYS AAA . n +A 1 212 ILE 212 212 212 ILE ILE AAA . n +A 1 213 MET 213 213 213 MET MET AAA . n +A 1 214 ALA 214 214 214 ALA ALA AAA . n +A 1 215 GLU 215 215 215 GLU GLU AAA . n +A 1 216 LEU 216 216 216 LEU LEU AAA . n +A 1 217 LEU 217 217 217 LEU LEU AAA . n +A 1 218 THR 218 218 218 THR THR AAA . n +A 1 219 GLY 219 219 219 GLY GLY AAA . n +A 1 220 ARG 220 220 220 ARG ARG AAA . n +A 1 221 THR 221 221 221 THR THR AAA . n +A 1 222 LEU 222 222 222 LEU LEU AAA . n +A 1 223 PHE 223 223 223 PHE PHE AAA . n +A 1 224 PRO 224 224 224 PRO PRO AAA . n +A 1 225 GLY 225 225 225 GLY GLY AAA . n +A 1 226 THR 226 226 226 THR THR AAA . n +A 1 227 ASP 227 227 227 ASP ASP AAA . n +A 1 228 HIS 228 228 228 HIS HIS AAA . n +A 1 229 ILE 229 229 229 ILE ILE AAA . n +A 1 230 ASP 230 230 230 ASP ASP AAA . n +A 1 231 GLN 231 231 231 GLN GLN AAA . n +A 1 232 LEU 232 232 232 LEU LEU AAA . n +A 1 233 LYS 233 233 233 LYS LYS AAA . n +A 1 234 LEU 234 234 234 LEU LEU AAA . n +A 1 235 ILE 235 235 235 ILE ILE AAA . n +A 1 236 LEU 236 236 236 LEU LEU AAA . n +A 1 237 ARG 237 237 237 ARG ARG AAA . n +A 1 238 LEU 238 238 238 LEU LEU AAA . n +A 1 239 VAL 239 239 239 VAL VAL AAA . n +A 1 240 GLY 240 240 240 GLY GLY AAA . n +A 1 241 THR 241 241 241 THR THR AAA . n +A 1 242 PRO 242 242 242 PRO PRO AAA . n +A 1 243 GLY 243 243 243 GLY GLY AAA . n +A 1 244 ALA 244 244 244 ALA ALA AAA . n +A 1 245 GLU 245 245 245 GLU GLU AAA . n +A 1 246 LEU 246 246 246 LEU LEU AAA . n +A 1 247 LEU 247 247 247 LEU LEU AAA . n +A 1 248 LYS 248 248 248 LYS LYS AAA . n +A 1 249 LYS 249 249 249 LYS LYS AAA . n +A 1 250 ILE 250 250 250 ILE ILE AAA . n +A 1 251 SER 251 251 251 SER SER AAA . n +A 1 252 SER 252 252 252 SER SER AAA . n +A 1 253 GLU 253 253 253 GLU GLU AAA . n +A 1 254 SER 254 254 254 SER SER AAA . n +A 1 255 ALA 255 255 255 ALA ALA AAA . n +A 1 256 ARG 256 256 256 ARG ARG AAA . n +A 1 257 ASN 257 257 257 ASN ASN AAA . n +A 1 258 TYR 258 258 258 TYR TYR AAA . n +A 1 259 ILE 259 259 259 ILE ILE AAA . n +A 1 260 GLN 260 260 260 GLN GLN AAA . n +A 1 261 SER 261 261 261 SER SER AAA . n +A 1 262 LEU 262 262 262 LEU LEU AAA . n +A 1 263 ALA 263 263 263 ALA ALA AAA . n +A 1 264 GLN 264 264 264 GLN GLN AAA . n +A 1 265 MET 265 265 265 MET MET AAA . n +A 1 266 PRO 266 266 266 PRO PRO AAA . n +A 1 267 LYS 267 267 267 LYS LYS AAA . n +A 1 268 MET 268 268 268 MET MET AAA . n +A 1 269 ASN 269 269 269 ASN ASN AAA . n +A 1 270 PHE 270 270 270 PHE PHE AAA . n +A 1 271 ALA 271 271 271 ALA ALA AAA . n +A 1 272 ASN 272 272 272 ASN ASN AAA . n +A 1 273 VAL 273 273 273 VAL VAL AAA . n +A 1 274 PHE 274 274 274 PHE PHE AAA . n +A 1 275 ILE 275 275 275 ILE ILE AAA . n +A 1 276 GLY 276 276 276 GLY GLY AAA . n +A 1 277 ALA 277 277 277 ALA ALA AAA . n +A 1 278 ASN 278 278 278 ASN ASN AAA . n +A 1 279 PRO 279 279 279 PRO PRO AAA . n +A 1 280 LEU 280 280 280 LEU LEU AAA . n +A 1 281 ALA 281 281 281 ALA ALA AAA . n +A 1 282 VAL 282 282 282 VAL VAL AAA . n +A 1 283 ASP 283 283 283 ASP ASP AAA . n +A 1 284 LEU 284 284 284 LEU LEU AAA . n +A 1 285 LEU 285 285 285 LEU LEU AAA . n +A 1 286 GLU 286 286 286 GLU GLU AAA . n +A 1 287 LYS 287 287 287 LYS LYS AAA . n +A 1 288 MET 288 288 288 MET MET AAA . n +A 1 289 LEU 289 289 289 LEU LEU AAA . n +A 1 290 VAL 290 290 290 VAL VAL AAA . n +A 1 291 LEU 291 291 291 LEU LEU AAA . n +A 1 292 ASP 292 292 292 ASP ASP AAA . n +A 1 293 SER 293 293 293 SER SER AAA . n +A 1 294 ASP 294 294 294 ASP ASP AAA . n +A 1 295 LYS 295 295 295 LYS LYS AAA . n +A 1 296 ARG 296 296 296 ARG ARG AAA . n +A 1 297 ILE 297 297 297 ILE ILE AAA . n +A 1 298 THR 298 298 298 THR THR AAA . n +A 1 299 ALA 299 299 299 ALA ALA AAA . n +A 1 300 ALA 300 300 300 ALA ALA AAA . n +A 1 301 GLN 301 301 301 GLN GLN AAA . n +A 1 302 ALA 302 302 302 ALA ALA AAA . n +A 1 303 LEU 303 303 303 LEU LEU AAA . n +A 1 304 ALA 304 304 304 ALA ALA AAA . n +A 1 305 HIS 305 305 305 HIS HIS AAA . n +A 1 306 ALA 306 306 306 ALA ALA AAA . n +A 1 307 TYR 307 307 307 TYR TYR AAA . n +A 1 308 PHE 308 308 308 PHE PHE AAA . n +A 1 309 ALA 309 309 309 ALA ALA AAA . n +A 1 310 GLN 310 310 310 GLN GLN AAA . n +A 1 311 TYR 311 311 311 TYR TYR AAA . n +A 1 312 HIS 312 312 312 HIS HIS AAA . n +A 1 313 ASP 313 313 313 ASP ASP AAA . n +A 1 314 PRO 314 314 314 PRO PRO AAA . n +A 1 315 ASP 315 315 315 ASP ASP AAA . n +A 1 316 ASP 316 316 316 ASP ASP AAA . n +A 1 317 GLU 317 317 317 GLU GLU AAA . n +A 1 318 PRO 318 318 318 PRO PRO AAA . n +A 1 319 VAL 319 319 319 VAL VAL AAA . n +A 1 320 ALA 320 320 320 ALA ALA AAA . n +A 1 321 ASP 321 321 321 ASP ASP AAA . n +A 1 322 PRO 322 322 322 PRO PRO AAA . n +A 1 323 TYR 323 323 323 TYR TYR AAA . n +A 1 324 ASP 324 324 324 ASP ASP AAA . n +A 1 325 GLN 325 325 325 GLN GLN AAA . n +A 1 326 SER 326 326 326 SER SER AAA . n +A 1 327 PHE 327 327 327 PHE PHE AAA . n +A 1 328 GLU 328 328 328 GLU GLU AAA . n +A 1 329 SER 329 329 329 SER SER AAA . n +A 1 330 ARG 330 330 330 ARG ARG AAA . n +A 1 331 ASP 331 331 331 ASP ASP AAA . n +A 1 332 LEU 332 332 332 LEU LEU AAA . n +A 1 333 LEU 333 333 333 LEU LEU AAA . n +A 1 334 ILE 334 334 334 ILE ILE AAA . n +A 1 335 ASP 335 335 335 ASP ASP AAA . n +A 1 336 GLU 336 336 336 GLU GLU AAA . n +A 1 337 TRP 337 337 337 TRP TRP AAA . n +A 1 338 LYS 338 338 338 LYS LYS AAA . n +A 1 339 SER 339 339 339 SER SER AAA . n +A 1 340 LEU 340 340 340 LEU LEU AAA . n +A 1 341 THR 341 341 341 THR THR AAA . n +A 1 342 TYR 342 342 342 TYR TYR AAA . n +A 1 343 ASP 343 343 343 ASP ASP AAA . n +A 1 344 GLU 344 344 344 GLU GLU AAA . n +A 1 345 VAL 345 345 345 VAL VAL AAA . n +A 1 346 ILE 346 346 346 ILE ILE AAA . n +A 1 347 SER 347 347 347 SER SER AAA . n +A 1 348 PHE 348 348 348 PHE PHE AAA . n +A 1 349 VAL 349 349 349 VAL VAL AAA . n +A 1 350 PRO 350 350 350 PRO PRO AAA . n +A 1 351 PRO 351 351 351 PRO PRO AAA . n +A 1 352 PRO 352 352 352 PRO PRO AAA . n +A 1 353 LEU 353 353 353 LEU LEU AAA . n +A 1 354 ASP 354 354 ? ? ? AAA . n +A 1 355 GLN 355 355 ? ? ? AAA . n +A 1 356 GLU 356 356 ? ? ? AAA . n +A 1 357 GLU 357 357 ? ? ? AAA . n +A 1 358 MET 358 358 ? ? ? AAA . n +A 1 359 GLU 359 359 ? ? ? AAA . n +B 1 1 MET 1 1 ? ? ? BBB . n +B 1 2 SER 2 2 ? ? ? BBB . n +B 1 3 GLN 3 3 ? ? ? BBB . n +B 1 4 GLU 4 4 4 GLU GLU BBB . n +B 1 5 ARG 5 5 5 ARG ARG BBB . n +B 1 6 PRO 6 6 6 PRO PRO BBB . n +B 1 7 THR 7 7 7 THR THR BBB . n +B 1 8 PHE 8 8 8 PHE PHE BBB . n +B 1 9 TYR 9 9 9 TYR TYR BBB . n +B 1 10 ARG 10 10 10 ARG ARG BBB . n +B 1 11 GLN 11 11 11 GLN GLN BBB . n +B 1 12 GLU 12 12 12 GLU GLU BBB . n +B 1 13 LEU 13 13 13 LEU LEU BBB . n +B 1 14 ASN 14 14 14 ASN ASN BBB . n +B 1 15 LYS 15 15 15 LYS LYS BBB . n +B 1 16 THR 16 16 16 THR THR BBB . n +B 1 17 ILE 17 17 17 ILE ILE BBB . n +B 1 18 TRP 18 18 18 TRP TRP BBB . n +B 1 19 GLU 19 19 19 GLU GLU BBB . n +B 1 20 VAL 20 20 20 VAL VAL BBB . n +B 1 21 PRO 21 21 21 PRO PRO BBB . n +B 1 22 GLU 22 22 22 GLU GLU BBB . n +B 1 23 ARG 23 23 23 ARG ARG BBB . n +B 1 24 TYR 24 24 24 TYR TYR BBB . n +B 1 25 GLN 25 25 25 GLN GLN BBB . n +B 1 26 ASN 26 26 26 ASN ASN BBB . n +B 1 27 LEU 27 27 27 LEU LEU BBB . n +B 1 28 SER 28 28 28 SER SER BBB . n +B 1 29 PRO 29 29 29 PRO PRO BBB . n +B 1 30 VAL 30 30 30 VAL VAL BBB . n +B 1 31 GLY 31 31 31 GLY GLY BBB . n +B 1 32 SER 32 32 32 SER SER BBB . n +B 1 33 GLY 33 33 33 GLY GLY BBB . n +B 1 34 ALA 34 34 34 ALA ALA BBB . n +B 1 35 TYR 35 35 35 TYR TYR BBB . n +B 1 36 GLY 36 36 36 GLY GLY BBB . n +B 1 37 SER 37 37 37 SER SER BBB . n +B 1 38 VAL 38 38 38 VAL VAL BBB . n +B 1 39 CYS 39 39 39 CYS CYS BBB . n +B 1 40 ALA 40 40 40 ALA ALA BBB . n +B 1 41 ALA 41 41 41 ALA ALA BBB . n +B 1 42 PHE 42 42 42 PHE PHE BBB . n +B 1 43 ASP 43 43 43 ASP ASP BBB . n +B 1 44 THR 44 44 44 THR THR BBB . n +B 1 45 LYS 45 45 45 LYS LYS BBB . n +B 1 46 THR 46 46 46 THR THR BBB . n +B 1 47 GLY 47 47 47 GLY GLY BBB . n +B 1 48 HIS 48 48 48 HIS HIS BBB . n +B 1 49 ARG 49 49 49 ARG ARG BBB . n +B 1 50 VAL 50 50 50 VAL VAL BBB . n +B 1 51 ALA 51 51 51 ALA ALA BBB . n +B 1 52 VAL 52 52 52 VAL VAL BBB . n +B 1 53 LYS 53 53 53 LYS LYS BBB . n +B 1 54 LYS 54 54 54 LYS LYS BBB . n +B 1 55 LEU 55 55 55 LEU LEU BBB . n +B 1 56 SER 56 56 56 SER SER BBB . n +B 1 57 ARG 57 57 57 ARG ARG BBB . n +B 1 58 PRO 58 58 58 PRO PRO BBB . n +B 1 59 PHE 59 59 59 PHE PHE BBB . n +B 1 60 GLN 60 60 60 GLN GLN BBB . n +B 1 61 SER 61 61 61 SER SER BBB . n +B 1 62 ILE 62 62 62 ILE ILE BBB . n +B 1 63 ILE 63 63 63 ILE ILE BBB . n +B 1 64 HIS 64 64 64 HIS HIS BBB . n +B 1 65 ALA 65 65 65 ALA ALA BBB . n +B 1 66 LYS 66 66 66 LYS LYS BBB . n +B 1 67 ARG 67 67 67 ARG ARG BBB . n +B 1 68 THR 68 68 68 THR THR BBB . n +B 1 69 TYR 69 69 69 TYR TYR BBB . n +B 1 70 ARG 70 70 70 ARG ARG BBB . n +B 1 71 GLU 71 71 71 GLU GLU BBB . n +B 1 72 LEU 72 72 72 LEU LEU BBB . n +B 1 73 ARG 73 73 73 ARG ARG BBB . n +B 1 74 LEU 74 74 74 LEU LEU BBB . n +B 1 75 LEU 75 75 75 LEU LEU BBB . n +B 1 76 LYS 76 76 76 LYS LYS BBB . n +B 1 77 HIS 77 77 77 HIS HIS BBB . n +B 1 78 MET 78 78 78 MET MET BBB . n +B 1 79 LYS 79 79 79 LYS LYS BBB . n +B 1 80 HIS 80 80 80 HIS HIS BBB . n +B 1 81 GLU 81 81 81 GLU GLU BBB . n +B 1 82 ASN 82 82 82 ASN ASN BBB . n +B 1 83 VAL 83 83 83 VAL VAL BBB . n +B 1 84 ILE 84 84 84 ILE ILE BBB . n +B 1 85 GLY 85 85 85 GLY GLY BBB . n +B 1 86 LEU 86 86 86 LEU LEU BBB . n +B 1 87 LEU 87 87 87 LEU LEU BBB . n +B 1 88 ASP 88 88 88 ASP ASP BBB . n +B 1 89 VAL 89 89 89 VAL VAL BBB . n +B 1 90 PHE 90 90 90 PHE PHE BBB . n +B 1 91 THR 91 91 91 THR THR BBB . n +B 1 92 PRO 92 92 92 PRO PRO BBB . n +B 1 93 ALA 93 93 93 ALA ALA BBB . n +B 1 94 ARG 94 94 94 ARG ARG BBB . n +B 1 95 SER 95 95 95 SER SER BBB . n +B 1 96 LEU 96 96 96 LEU LEU BBB . n +B 1 97 GLU 97 97 97 GLU GLU BBB . n +B 1 98 GLU 98 98 98 GLU GLU BBB . n +B 1 99 PHE 99 99 99 PHE PHE BBB . n +B 1 100 ASN 100 100 100 ASN ASN BBB . n +B 1 101 ASP 101 101 101 ASP ASP BBB . n +B 1 102 VAL 102 102 102 VAL VAL BBB . n +B 1 103 TYR 103 103 103 TYR TYR BBB . n +B 1 104 LEU 104 104 104 LEU LEU BBB . n +B 1 105 VAL 105 105 105 VAL VAL BBB . n +B 1 106 THR 106 106 106 THR THR BBB . n +B 1 107 HIS 107 107 107 HIS HIS BBB . n +B 1 108 LEU 108 108 108 LEU LEU BBB . n +B 1 109 MET 109 109 109 MET MET BBB . n +B 1 110 GLY 110 110 110 GLY GLY BBB . n +B 1 111 ALA 111 111 111 ALA ALA BBB . n +B 1 112 ASP 112 112 112 ASP ASP BBB . n +B 1 113 LEU 113 113 113 LEU LEU BBB . n +B 1 114 ASN 114 114 114 ASN ASN BBB . n +B 1 115 ASN 115 115 115 ASN ASN BBB . n +B 1 116 ILE 116 116 116 ILE ILE BBB . n +B 1 117 VAL 117 117 117 VAL VAL BBB . n +B 1 118 LYS 118 118 118 LYS LYS BBB . n +B 1 119 CYS 119 119 119 CYS CYS BBB . n +B 1 120 GLN 120 120 120 GLN GLN BBB . n +B 1 121 LYS 121 121 121 LYS LYS BBB . n +B 1 122 LEU 122 122 122 LEU LEU BBB . n +B 1 123 THR 123 123 123 THR THR BBB . n +B 1 124 ASP 124 124 124 ASP ASP BBB . n +B 1 125 ASP 125 125 125 ASP ASP BBB . n +B 1 126 HIS 126 126 126 HIS HIS BBB . n +B 1 127 VAL 127 127 127 VAL VAL BBB . n +B 1 128 GLN 128 128 128 GLN GLN BBB . n +B 1 129 PHE 129 129 129 PHE PHE BBB . n +B 1 130 LEU 130 130 130 LEU LEU BBB . n +B 1 131 ILE 131 131 131 ILE ILE BBB . n +B 1 132 TYR 132 132 132 TYR TYR BBB . n +B 1 133 GLN 133 133 133 GLN GLN BBB . n +B 1 134 ILE 134 134 134 ILE ILE BBB . n +B 1 135 LEU 135 135 135 LEU LEU BBB . n +B 1 136 ARG 136 136 136 ARG ARG BBB . n +B 1 137 GLY 137 137 137 GLY GLY BBB . n +B 1 138 LEU 138 138 138 LEU LEU BBB . n +B 1 139 LYS 139 139 139 LYS LYS BBB . n +B 1 140 TYR 140 140 140 TYR TYR BBB . n +B 1 141 ILE 141 141 141 ILE ILE BBB . n +B 1 142 HIS 142 142 142 HIS HIS BBB . n +B 1 143 SER 143 143 143 SER SER BBB . n +B 1 144 ALA 144 144 144 ALA ALA BBB . n +B 1 145 ASP 145 145 145 ASP ASP BBB . n +B 1 146 ILE 146 146 146 ILE ILE BBB . n +B 1 147 ILE 147 147 147 ILE ILE BBB . n +B 1 148 HIS 148 148 148 HIS HIS BBB . n +B 1 149 ARG 149 149 149 ARG ARG BBB . n +B 1 150 ASP 150 150 150 ASP ASP BBB . n +B 1 151 LEU 151 151 151 LEU LEU BBB . n +B 1 152 LYS 152 152 152 LYS LYS BBB . n +B 1 153 PRO 153 153 153 PRO PRO BBB . n +B 1 154 SER 154 154 154 SER SER BBB . n +B 1 155 ASN 155 155 155 ASN ASN BBB . n +B 1 156 LEU 156 156 156 LEU LEU BBB . n +B 1 157 ALA 157 157 157 ALA ALA BBB . n +B 1 158 VAL 158 158 158 VAL VAL BBB . n +B 1 159 ASN 159 159 159 ASN ASN BBB . n +B 1 160 GLU 160 160 160 GLU GLU BBB . n +B 1 161 ASP 161 161 161 ASP ASP BBB . n +B 1 162 SER 162 162 162 SER SER BBB . n +B 1 163 GLU 163 163 163 GLU GLU BBB . n +B 1 164 LEU 164 164 164 LEU LEU BBB . n +B 1 165 LYS 165 165 165 LYS LYS BBB . n +B 1 166 ILE 166 166 166 ILE ILE BBB . n +B 1 167 LEU 167 167 167 LEU LEU BBB . n +B 1 168 ASP 168 168 168 ASP ASP BBB . n +B 1 169 PHE 169 169 169 PHE PHE BBB . n +B 1 170 GLY 170 170 170 GLY GLY BBB . n +B 1 171 LEU 171 171 171 LEU LEU BBB . n +B 1 172 ALA 172 172 172 ALA ALA BBB . n +B 1 173 ARG 173 173 173 ARG ARG BBB . n +B 1 174 HIS 174 174 174 HIS HIS BBB . n +B 1 175 THR 175 175 175 THR THR BBB . n +B 1 176 ASP 176 176 176 ASP ASP BBB . n +B 1 177 ASP 177 177 177 ASP ASP BBB . n +B 1 178 GLU 178 178 178 GLU GLU BBB . n +B 1 179 MET 179 179 179 MET MET BBB . n +B 1 180 THR 180 180 180 THR THR BBB . n +B 1 181 GLY 181 181 181 GLY GLY BBB . n +B 1 182 TYR 182 182 182 TYR TYR BBB . n +B 1 183 VAL 183 183 183 VAL VAL BBB . n +B 1 184 ALA 184 184 184 ALA ALA BBB . n +B 1 185 THR 185 185 185 THR THR BBB . n +B 1 186 ARG 186 186 186 ARG ARG BBB . n +B 1 187 TRP 187 187 187 TRP TRP BBB . n +B 1 188 TYR 188 188 188 TYR TYR BBB . n +B 1 189 ARG 189 189 189 ARG ARG BBB . n +B 1 190 ALA 190 190 190 ALA ALA BBB . n +B 1 191 PRO 191 191 191 PRO PRO BBB . n +B 1 192 GLU 192 192 192 GLU GLU BBB . n +B 1 193 ILE 193 193 193 ILE ILE BBB . n +B 1 194 MET 194 194 194 MET MET BBB . n +B 1 195 LEU 195 195 195 LEU LEU BBB . n +B 1 196 ASN 196 196 196 ASN ASN BBB . n +B 1 197 TRP 197 197 197 TRP TRP BBB . n +B 1 198 MET 198 198 198 MET MET BBB . n +B 1 199 HIS 199 199 199 HIS HIS BBB . n +B 1 200 TYR 200 200 200 TYR TYR BBB . n +B 1 201 ASN 201 201 201 ASN ASN BBB . n +B 1 202 GLN 202 202 202 GLN GLN BBB . n +B 1 203 THR 203 203 203 THR THR BBB . n +B 1 204 VAL 204 204 204 VAL VAL BBB . n +B 1 205 ASP 205 205 205 ASP ASP BBB . n +B 1 206 ILE 206 206 206 ILE ILE BBB . n +B 1 207 TRP 207 207 207 TRP TRP BBB . n +B 1 208 SER 208 208 208 SER SER BBB . n +B 1 209 VAL 209 209 209 VAL VAL BBB . n +B 1 210 GLY 210 210 210 GLY GLY BBB . n +B 1 211 CYS 211 211 211 CYS CYS BBB . n +B 1 212 ILE 212 212 212 ILE ILE BBB . n +B 1 213 MET 213 213 213 MET MET BBB . n +B 1 214 ALA 214 214 214 ALA ALA BBB . n +B 1 215 GLU 215 215 215 GLU GLU BBB . n +B 1 216 LEU 216 216 216 LEU LEU BBB . n +B 1 217 LEU 217 217 217 LEU LEU BBB . n +B 1 218 THR 218 218 218 THR THR BBB . n +B 1 219 GLY 219 219 219 GLY GLY BBB . n +B 1 220 ARG 220 220 220 ARG ARG BBB . n +B 1 221 THR 221 221 221 THR THR BBB . n +B 1 222 LEU 222 222 222 LEU LEU BBB . n +B 1 223 PHE 223 223 223 PHE PHE BBB . n +B 1 224 PRO 224 224 224 PRO PRO BBB . n +B 1 225 GLY 225 225 225 GLY GLY BBB . n +B 1 226 THR 226 226 226 THR THR BBB . n +B 1 227 ASP 227 227 227 ASP ASP BBB . n +B 1 228 HIS 228 228 228 HIS HIS BBB . n +B 1 229 ILE 229 229 229 ILE ILE BBB . n +B 1 230 ASP 230 230 230 ASP ASP BBB . n +B 1 231 GLN 231 231 231 GLN GLN BBB . n +B 1 232 LEU 232 232 232 LEU LEU BBB . n +B 1 233 LYS 233 233 233 LYS LYS BBB . n +B 1 234 LEU 234 234 234 LEU LEU BBB . n +B 1 235 ILE 235 235 235 ILE ILE BBB . n +B 1 236 LEU 236 236 236 LEU LEU BBB . n +B 1 237 ARG 237 237 237 ARG ARG BBB . n +B 1 238 LEU 238 238 238 LEU LEU BBB . n +B 1 239 VAL 239 239 239 VAL VAL BBB . n +B 1 240 GLY 240 240 240 GLY GLY BBB . n +B 1 241 THR 241 241 241 THR THR BBB . n +B 1 242 PRO 242 242 242 PRO PRO BBB . n +B 1 243 GLY 243 243 243 GLY GLY BBB . n +B 1 244 ALA 244 244 244 ALA ALA BBB . n +B 1 245 GLU 245 245 245 GLU GLU BBB . n +B 1 246 LEU 246 246 246 LEU LEU BBB . n +B 1 247 LEU 247 247 247 LEU LEU BBB . n +B 1 248 LYS 248 248 248 LYS LYS BBB . n +B 1 249 LYS 249 249 249 LYS LYS BBB . n +B 1 250 ILE 250 250 250 ILE ILE BBB . n +B 1 251 SER 251 251 251 SER SER BBB . n +B 1 252 SER 252 252 252 SER SER BBB . n +B 1 253 GLU 253 253 253 GLU GLU BBB . n +B 1 254 SER 254 254 254 SER SER BBB . n +B 1 255 ALA 255 255 255 ALA ALA BBB . n +B 1 256 ARG 256 256 256 ARG ARG BBB . n +B 1 257 ASN 257 257 257 ASN ASN BBB . n +B 1 258 TYR 258 258 258 TYR TYR BBB . n +B 1 259 ILE 259 259 259 ILE ILE BBB . n +B 1 260 GLN 260 260 260 GLN GLN BBB . n +B 1 261 SER 261 261 261 SER SER BBB . n +B 1 262 LEU 262 262 262 LEU LEU BBB . n +B 1 263 ALA 263 263 263 ALA ALA BBB . n +B 1 264 GLN 264 264 264 GLN GLN BBB . n +B 1 265 MET 265 265 265 MET MET BBB . n +B 1 266 PRO 266 266 266 PRO PRO BBB . n +B 1 267 LYS 267 267 267 LYS LYS BBB . n +B 1 268 MET 268 268 268 MET MET BBB . n +B 1 269 ASN 269 269 269 ASN ASN BBB . n +B 1 270 PHE 270 270 270 PHE PHE BBB . n +B 1 271 ALA 271 271 271 ALA ALA BBB . n +B 1 272 ASN 272 272 272 ASN ASN BBB . n +B 1 273 VAL 273 273 273 VAL VAL BBB . n +B 1 274 PHE 274 274 274 PHE PHE BBB . n +B 1 275 ILE 275 275 275 ILE ILE BBB . n +B 1 276 GLY 276 276 276 GLY GLY BBB . n +B 1 277 ALA 277 277 277 ALA ALA BBB . n +B 1 278 ASN 278 278 278 ASN ASN BBB . n +B 1 279 PRO 279 279 279 PRO PRO BBB . n +B 1 280 LEU 280 280 280 LEU LEU BBB . n +B 1 281 ALA 281 281 281 ALA ALA BBB . n +B 1 282 VAL 282 282 282 VAL VAL BBB . n +B 1 283 ASP 283 283 283 ASP ASP BBB . n +B 1 284 LEU 284 284 284 LEU LEU BBB . n +B 1 285 LEU 285 285 285 LEU LEU BBB . n +B 1 286 GLU 286 286 286 GLU GLU BBB . n +B 1 287 LYS 287 287 287 LYS LYS BBB . n +B 1 288 MET 288 288 288 MET MET BBB . n +B 1 289 LEU 289 289 289 LEU LEU BBB . n +B 1 290 VAL 290 290 290 VAL VAL BBB . n +B 1 291 LEU 291 291 291 LEU LEU BBB . n +B 1 292 ASP 292 292 292 ASP ASP BBB . n +B 1 293 SER 293 293 293 SER SER BBB . n +B 1 294 ASP 294 294 294 ASP ASP BBB . n +B 1 295 LYS 295 295 295 LYS LYS BBB . n +B 1 296 ARG 296 296 296 ARG ARG BBB . n +B 1 297 ILE 297 297 297 ILE ILE BBB . n +B 1 298 THR 298 298 298 THR THR BBB . n +B 1 299 ALA 299 299 299 ALA ALA BBB . n +B 1 300 ALA 300 300 300 ALA ALA BBB . n +B 1 301 GLN 301 301 301 GLN GLN BBB . n +B 1 302 ALA 302 302 302 ALA ALA BBB . n +B 1 303 LEU 303 303 303 LEU LEU BBB . n +B 1 304 ALA 304 304 304 ALA ALA BBB . n +B 1 305 HIS 305 305 305 HIS HIS BBB . n +B 1 306 ALA 306 306 306 ALA ALA BBB . n +B 1 307 TYR 307 307 307 TYR TYR BBB . n +B 1 308 PHE 308 308 308 PHE PHE BBB . n +B 1 309 ALA 309 309 309 ALA ALA BBB . n +B 1 310 GLN 310 310 310 GLN GLN BBB . n +B 1 311 TYR 311 311 311 TYR TYR BBB . n +B 1 312 HIS 312 312 312 HIS HIS BBB . n +B 1 313 ASP 313 313 313 ASP ASP BBB . n +B 1 314 PRO 314 314 314 PRO PRO BBB . n +B 1 315 ASP 315 315 315 ASP ASP BBB . n +B 1 316 ASP 316 316 316 ASP ASP BBB . n +B 1 317 GLU 317 317 317 GLU GLU BBB . n +B 1 318 PRO 318 318 318 PRO PRO BBB . n +B 1 319 VAL 319 319 319 VAL VAL BBB . n +B 1 320 ALA 320 320 320 ALA ALA BBB . n +B 1 321 ASP 321 321 321 ASP ASP BBB . n +B 1 322 PRO 322 322 322 PRO PRO BBB . n +B 1 323 TYR 323 323 323 TYR TYR BBB . n +B 1 324 ASP 324 324 324 ASP ASP BBB . n +B 1 325 GLN 325 325 325 GLN GLN BBB . n +B 1 326 SER 326 326 326 SER SER BBB . n +B 1 327 PHE 327 327 327 PHE PHE BBB . n +B 1 328 GLU 328 328 328 GLU GLU BBB . n +B 1 329 SER 329 329 329 SER SER BBB . n +B 1 330 ARG 330 330 330 ARG ARG BBB . n +B 1 331 ASP 331 331 331 ASP ASP BBB . n +B 1 332 LEU 332 332 332 LEU LEU BBB . n +B 1 333 LEU 333 333 333 LEU LEU BBB . n +B 1 334 ILE 334 334 334 ILE ILE BBB . n +B 1 335 ASP 335 335 335 ASP ASP BBB . n +B 1 336 GLU 336 336 336 GLU GLU BBB . n +B 1 337 TRP 337 337 337 TRP TRP BBB . n +B 1 338 LYS 338 338 338 LYS LYS BBB . n +B 1 339 SER 339 339 339 SER SER BBB . n +B 1 340 LEU 340 340 340 LEU LEU BBB . n +B 1 341 THR 341 341 341 THR THR BBB . n +B 1 342 TYR 342 342 342 TYR TYR BBB . n +B 1 343 ASP 343 343 343 ASP ASP BBB . n +B 1 344 GLU 344 344 344 GLU GLU BBB . n +B 1 345 VAL 345 345 345 VAL VAL BBB . n +B 1 346 ILE 346 346 346 ILE ILE BBB . n +B 1 347 SER 347 347 347 SER SER BBB . n +B 1 348 PHE 348 348 348 PHE PHE BBB . n +B 1 349 VAL 349 349 349 VAL VAL BBB . n +B 1 350 PRO 350 350 350 PRO PRO BBB . n +B 1 351 PRO 351 351 351 PRO PRO BBB . n +B 1 352 PRO 352 352 352 PRO PRO BBB . n +B 1 353 LEU 353 353 353 LEU LEU BBB . n +B 1 354 ASP 354 354 ? ? ? BBB . n +B 1 355 GLN 355 355 ? ? ? BBB . n +B 1 356 GLU 356 356 ? ? ? BBB . n +B 1 357 GLU 357 357 ? ? ? BBB . n +B 1 358 MET 358 358 ? ? ? BBB . n +B 1 359 GLU 359 359 ? ? ? BBB . n +# +loop_ +_pdbx_contact_author.id +_pdbx_contact_author.email +_pdbx_contact_author.name_first +_pdbx_contact_author.name_last +_pdbx_contact_author.name_mi +_pdbx_contact_author.role +_pdbx_contact_author.identifier_ORCID +3 angel.nebreda@irbbarcelona.org Angel Nebreda R. 'principal investigator/group leader' 0000-0002-7631-4060 +4 maria.macias@irbbarcelona.org Maria Macias J. 'principal investigator/group leader' 0000-0002-6915-963X +# +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 +C 2 87B 1 401 1 87B LRN AAA . +D 2 87B 1 401 2 87B LRN BBB . +E 3 ATP 1 402 1 ATP ATP BBB . +F 4 HOH 1 501 49 HOH HOH AAA . +F 4 HOH 2 502 111 HOH HOH AAA . +F 4 HOH 3 503 29 HOH HOH AAA . +F 4 HOH 4 504 62 HOH HOH AAA . +F 4 HOH 5 505 81 HOH HOH AAA . +F 4 HOH 6 506 86 HOH HOH AAA . +F 4 HOH 7 507 34 HOH HOH AAA . +F 4 HOH 8 508 54 HOH HOH AAA . +F 4 HOH 9 509 118 HOH HOH AAA . +F 4 HOH 10 510 11 HOH HOH AAA . +F 4 HOH 11 511 119 HOH HOH AAA . +F 4 HOH 12 512 95 HOH HOH AAA . +F 4 HOH 13 513 20 HOH HOH AAA . +F 4 HOH 14 514 100 HOH HOH AAA . +F 4 HOH 15 515 64 HOH HOH AAA . +F 4 HOH 16 516 13 HOH HOH AAA . +F 4 HOH 17 517 23 HOH HOH AAA . +F 4 HOH 18 518 93 HOH HOH AAA . +F 4 HOH 19 519 73 HOH HOH AAA . +F 4 HOH 20 520 36 HOH HOH AAA . +F 4 HOH 21 521 68 HOH HOH AAA . +F 4 HOH 22 522 30 HOH HOH AAA . +F 4 HOH 23 523 83 HOH HOH AAA . +F 4 HOH 24 524 38 HOH HOH AAA . +F 4 HOH 25 525 16 HOH HOH AAA . +F 4 HOH 26 526 48 HOH HOH AAA . +F 4 HOH 27 527 102 HOH HOH AAA . +F 4 HOH 28 528 80 HOH HOH AAA . +F 4 HOH 29 529 28 HOH HOH AAA . +F 4 HOH 30 530 17 HOH HOH AAA . +F 4 HOH 31 531 84 HOH HOH AAA . +F 4 HOH 32 532 75 HOH HOH AAA . +F 4 HOH 33 533 65 HOH HOH AAA . +F 4 HOH 34 534 94 HOH HOH AAA . +F 4 HOH 35 535 63 HOH HOH AAA . +F 4 HOH 36 536 77 HOH HOH AAA . +F 4 HOH 37 537 47 HOH HOH AAA . +F 4 HOH 38 538 110 HOH HOH AAA . +F 4 HOH 39 539 78 HOH HOH AAA . +F 4 HOH 40 540 92 HOH HOH AAA . +F 4 HOH 41 541 32 HOH HOH AAA . +F 4 HOH 42 542 79 HOH HOH AAA . +F 4 HOH 43 543 50 HOH HOH AAA . +F 4 HOH 44 544 76 HOH HOH AAA . +F 4 HOH 45 545 82 HOH HOH AAA . +F 4 HOH 46 546 51 HOH HOH AAA . +F 4 HOH 47 547 115 HOH HOH AAA . +F 4 HOH 48 548 71 HOH HOH AAA . +F 4 HOH 49 549 74 HOH HOH AAA . +G 4 HOH 1 501 103 HOH HOH BBB . +G 4 HOH 2 502 61 HOH HOH BBB . +G 4 HOH 3 503 35 HOH HOH BBB . +G 4 HOH 4 504 24 HOH HOH BBB . +G 4 HOH 5 505 5 HOH HOH BBB . +G 4 HOH 6 506 15 HOH HOH BBB . +G 4 HOH 7 507 2 HOH HOH BBB . +G 4 HOH 8 508 3 HOH HOH BBB . +G 4 HOH 9 509 88 HOH HOH BBB . +G 4 HOH 10 510 60 HOH HOH BBB . +G 4 HOH 11 511 27 HOH HOH BBB . +G 4 HOH 12 512 106 HOH HOH BBB . +G 4 HOH 13 513 31 HOH HOH BBB . +G 4 HOH 14 514 99 HOH HOH BBB . +G 4 HOH 15 515 22 HOH HOH BBB . +G 4 HOH 16 516 104 HOH HOH BBB . +G 4 HOH 17 517 1 HOH HOH BBB . +G 4 HOH 18 518 10 HOH HOH BBB . +G 4 HOH 19 519 25 HOH HOH BBB . +G 4 HOH 20 520 39 HOH HOH BBB . +G 4 HOH 21 521 7 HOH HOH BBB . +G 4 HOH 22 522 41 HOH HOH BBB . +G 4 HOH 23 523 8 HOH HOH BBB . +G 4 HOH 24 524 116 HOH HOH BBB . +G 4 HOH 25 525 19 HOH HOH BBB . +G 4 HOH 26 526 107 HOH HOH BBB . +G 4 HOH 27 527 33 HOH HOH BBB . +G 4 HOH 28 528 101 HOH HOH BBB . +G 4 HOH 29 529 57 HOH HOH BBB . +G 4 HOH 30 530 4 HOH HOH BBB . +G 4 HOH 31 531 98 HOH HOH BBB . +G 4 HOH 32 532 18 HOH HOH BBB . +G 4 HOH 33 533 44 HOH HOH BBB . +G 4 HOH 34 534 67 HOH HOH BBB . +G 4 HOH 35 535 97 HOH HOH BBB . +G 4 HOH 36 536 9 HOH HOH BBB . +G 4 HOH 37 537 59 HOH HOH BBB . +G 4 HOH 38 538 87 HOH HOH BBB . +G 4 HOH 39 539 46 HOH HOH BBB . +G 4 HOH 40 540 6 HOH HOH BBB . +G 4 HOH 41 541 90 HOH HOH BBB . +G 4 HOH 42 542 108 HOH HOH BBB . +G 4 HOH 43 543 14 HOH HOH BBB . +G 4 HOH 44 544 58 HOH HOH BBB . +G 4 HOH 45 545 43 HOH HOH BBB . +G 4 HOH 46 546 42 HOH HOH BBB . +G 4 HOH 47 547 37 HOH HOH BBB . +G 4 HOH 48 548 89 HOH HOH BBB . +G 4 HOH 49 549 96 HOH HOH BBB . +G 4 HOH 50 550 85 HOH HOH BBB . +G 4 HOH 51 551 21 HOH HOH BBB . +G 4 HOH 52 552 117 HOH HOH BBB . +G 4 HOH 53 553 55 HOH HOH BBB . +G 4 HOH 54 554 40 HOH HOH BBB . +G 4 HOH 55 555 91 HOH HOH BBB . +G 4 HOH 56 556 69 HOH HOH BBB . +G 4 HOH 57 557 45 HOH HOH BBB . +G 4 HOH 58 558 72 HOH HOH BBB . +G 4 HOH 59 559 112 HOH HOH BBB . +G 4 HOH 60 560 113 HOH HOH BBB . +G 4 HOH 61 561 52 HOH HOH BBB . +G 4 HOH 62 562 105 HOH HOH BBB . +G 4 HOH 63 563 56 HOH HOH BBB . +G 4 HOH 64 564 109 HOH HOH BBB . +G 4 HOH 65 565 53 HOH HOH BBB . +G 4 HOH 66 566 70 HOH HOH BBB . +G 4 HOH 67 567 26 HOH HOH BBB . +G 4 HOH 68 568 114 HOH HOH BBB . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G +# +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)' 1770 ? +1 MORE 1 ? +1 'SSA (A^2)' 33220 ? +# +_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_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 2023-06-14 +2 'Structure model' 1 1 2023-06-21 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +_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_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 2 'Structure model' citation +2 2 'Structure model' citation_author +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 2 'Structure model' '_citation.journal_volume' +2 2 'Structure model' '_citation.page_first' +3 2 'Structure model' '_citation.page_last' +4 2 'Structure model' '_citation.pdbx_database_id_DOI' +5 2 'Structure model' '_citation.pdbx_database_id_PubMed' +6 2 'Structure model' '_citation.title' +# +loop_ +_pdbx_refine_tls.id +_pdbx_refine_tls.pdbx_refine_id +_pdbx_refine_tls.details +_pdbx_refine_tls.method +_pdbx_refine_tls.origin_x +_pdbx_refine_tls.origin_y +_pdbx_refine_tls.origin_z +_pdbx_refine_tls.T[1][1] +_pdbx_refine_tls.T[1][1]_esd +_pdbx_refine_tls.T[1][2] +_pdbx_refine_tls.T[1][2]_esd +_pdbx_refine_tls.T[1][3] +_pdbx_refine_tls.T[1][3]_esd +_pdbx_refine_tls.T[2][2] +_pdbx_refine_tls.T[2][2]_esd +_pdbx_refine_tls.T[2][3] +_pdbx_refine_tls.T[2][3]_esd +_pdbx_refine_tls.T[3][3] +_pdbx_refine_tls.T[3][3]_esd +_pdbx_refine_tls.L[1][1] +_pdbx_refine_tls.L[1][1]_esd +_pdbx_refine_tls.L[1][2] +_pdbx_refine_tls.L[1][2]_esd +_pdbx_refine_tls.L[1][3] +_pdbx_refine_tls.L[1][3]_esd +_pdbx_refine_tls.L[2][2] +_pdbx_refine_tls.L[2][2]_esd +_pdbx_refine_tls.L[2][3] +_pdbx_refine_tls.L[2][3]_esd +_pdbx_refine_tls.L[3][3] +_pdbx_refine_tls.L[3][3]_esd +_pdbx_refine_tls.S[1][1] +_pdbx_refine_tls.S[1][1]_esd +_pdbx_refine_tls.S[1][2] +_pdbx_refine_tls.S[1][2]_esd +_pdbx_refine_tls.S[1][3] +_pdbx_refine_tls.S[1][3]_esd +_pdbx_refine_tls.S[2][1] +_pdbx_refine_tls.S[2][1]_esd +_pdbx_refine_tls.S[2][2] +_pdbx_refine_tls.S[2][2]_esd +_pdbx_refine_tls.S[2][3] +_pdbx_refine_tls.S[2][3]_esd +_pdbx_refine_tls.S[3][1] +_pdbx_refine_tls.S[3][1]_esd +_pdbx_refine_tls.S[3][2] +_pdbx_refine_tls.S[3][2]_esd +_pdbx_refine_tls.S[3][3] +_pdbx_refine_tls.S[3][3]_esd +1 'X-RAY DIFFRACTION' ? refined 19.4381 30.3210 6.1664 0.0763 ? -0.0226 ? -0.0200 ? 0.1145 ? -0.0334 ? 0.0462 ? 1.8975 ? -0.2103 +? 0.2212 ? 2.0495 ? 0.8737 ? 0.9201 ? 0.1828 ? -0.0961 ? -0.0960 ? -0.0329 ? -0.0819 ? 0.0732 ? 0.0367 ? -0.0424 ? -0.1009 ? +2 'X-RAY DIFFRACTION' ? refined 11.0140 43.0640 43.7408 0.1283 ? -0.0090 ? -0.0762 ? 0.0560 ? -0.0124 ? 0.1118 ? 0.4475 ? 0.5718 +? -0.3634 ? 2.2462 ? -0.5800 ? 0.3099 ? 0.0745 ? -0.0786 ? -0.0046 ? 0.1474 ? -0.1019 ? -0.1612 ? -0.0720 ? 0.0489 ? 0.0273 ? +# +_pdbx_refine_tls_group.id 1 +_pdbx_refine_tls_group.pdbx_refine_id 'X-RAY DIFFRACTION' +_pdbx_refine_tls_group.refine_tls_id 1 +_pdbx_refine_tls_group.beg_label_asym_id ? +_pdbx_refine_tls_group.beg_label_seq_id ? +_pdbx_refine_tls_group.beg_auth_asym_id A +_pdbx_refine_tls_group.beg_auth_seq_id 5 +_pdbx_refine_tls_group.beg_PDB_ins_code ? +_pdbx_refine_tls_group.end_label_asym_id ? +_pdbx_refine_tls_group.end_label_seq_id ? +_pdbx_refine_tls_group.end_auth_asym_id A +_pdbx_refine_tls_group.end_auth_seq_id 353 +_pdbx_refine_tls_group.end_PDB_ins_code ? +_pdbx_refine_tls_group.selection ALL +_pdbx_refine_tls_group.selection_details ? +# +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 ? ? ? 5.8.0405 1 +? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? autoPROC ? ? ? 1.0.5 2 +? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? SCALA ? ? ? 3.3.22 3 +? phasing ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? 2.8.3 4 +# +_pdbx_entry_details.entry_id 7Z9T +_pdbx_entry_details.nonpolymer_details ? +_pdbx_entry_details.sequence_details ? +_pdbx_entry_details.compound_details ? +_pdbx_entry_details.source_details ? +_pdbx_entry_details.has_ligand_of_interest Y +# +_pdbx_validate_close_contact.id 1 +_pdbx_validate_close_contact.PDB_model_num 1 +_pdbx_validate_close_contact.auth_atom_id_1 OE1 +_pdbx_validate_close_contact.auth_asym_id_1 AAA +_pdbx_validate_close_contact.auth_comp_id_1 GLU +_pdbx_validate_close_contact.auth_seq_id_1 12 +_pdbx_validate_close_contact.PDB_ins_code_1 ? +_pdbx_validate_close_contact.label_alt_id_1 ? +_pdbx_validate_close_contact.auth_atom_id_2 O +_pdbx_validate_close_contact.auth_asym_id_2 AAA +_pdbx_validate_close_contact.auth_comp_id_2 HOH +_pdbx_validate_close_contact.auth_seq_id_2 501 +_pdbx_validate_close_contact.PDB_ins_code_2 ? +_pdbx_validate_close_contact.label_alt_id_2 ? +_pdbx_validate_close_contact.dist 2.17 +# +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 VAL AAA 30 ? ? -112.59 77.77 +2 1 ARG AAA 149 ? ? 81.78 -30.30 +3 1 ASN AAA 159 ? ? -77.75 -159.28 +4 1 ASP AAA 168 ? ? 42.60 96.25 +5 1 ALA AAA 172 ? ? -69.29 83.36 +6 1 HIS AAA 174 ? ? -20.20 -48.53 +7 1 THR AAA 175 ? ? -0.01 71.00 +8 1 ASP AAA 177 ? ? 73.81 -81.00 +9 1 ALA AAA 184 ? ? 75.21 146.99 +10 1 THR AAA 185 ? ? 119.98 103.46 +11 1 ARG AAA 186 ? ? -131.02 -136.12 +12 1 TRP AAA 187 ? ? 103.66 -39.72 +13 1 ASN AAA 196 ? ? 51.31 76.96 +14 1 MET AAA 198 ? ? -155.67 -143.16 +15 1 LEU BBB 13 ? ? -126.53 -81.49 +16 1 ASN BBB 14 ? ? -82.74 41.61 +17 1 PRO BBB 29 ? ? -76.91 38.10 +18 1 VAL BBB 30 ? ? -57.41 84.86 +19 1 SER BBB 32 ? ? -119.61 77.35 +20 1 ALA BBB 34 ? ? -109.41 -168.48 +21 1 ARG BBB 57 ? ? 34.42 58.53 +22 1 ASN BBB 100 ? ? -137.04 -36.70 +23 1 LYS BBB 118 ? ? -80.66 -75.51 +24 1 LEU BBB 122 ? ? 55.85 131.56 +25 1 HIS BBB 148 ? ? -67.82 -70.27 +26 1 ARG BBB 149 ? ? 93.09 -17.91 +27 1 ASP BBB 168 ? ? 25.47 89.69 +28 1 PHE BBB 169 ? ? -68.87 -161.65 +29 1 THR BBB 175 ? ? 20.11 -92.70 +30 1 ASP BBB 176 ? ? -54.25 88.42 +31 1 ASP BBB 177 ? ? -160.34 -135.89 +32 1 VAL BBB 183 ? ? -124.01 -67.71 +33 1 TYR BBB 200 ? ? -172.70 136.99 +34 1 PHE BBB 274 ? ? -110.07 75.26 +# +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 ? AAA HOH 549 ? 7.65 . +2 1 O ? BBB HOH 566 ? 6.34 . +3 1 O ? BBB HOH 567 ? 6.49 . +4 1 O ? BBB HOH 568 ? 7.02 . +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 AAA MET 1 ? A MET 1 +2 1 Y 1 AAA SER 2 ? A SER 2 +3 1 Y 1 AAA GLN 3 ? A GLN 3 +4 1 Y 1 AAA GLU 4 ? A GLU 4 +5 1 Y 0 AAA TYR 35 ? A TYR 35 +6 1 Y 0 AAA ARG 173 ? A ARG 173 +7 1 Y 0 AAA HIS 174 ? A HIS 174 +8 1 Y 0 AAA THR 175 ? A THR 175 +9 1 Y 0 AAA ASP 176 ? A ASP 176 +10 1 Y 0 AAA ASP 177 ? A ASP 177 +11 1 Y 0 AAA GLU 178 ? A GLU 178 +12 1 Y 0 AAA MET 179 ? A MET 179 +13 1 Y 0 AAA THR 180 ? A THR 180 +14 1 Y 0 AAA GLY 181 ? A GLY 181 +15 1 Y 0 AAA TYR 182 ? A TYR 182 +16 1 Y 0 AAA VAL 183 ? A VAL 183 +17 1 Y 0 AAA ALA 184 ? A ALA 184 +18 1 Y 0 AAA THR 185 ? A THR 185 +19 1 Y 1 AAA ASP 354 ? A ASP 354 +20 1 Y 1 AAA GLN 355 ? A GLN 355 +21 1 Y 1 AAA GLU 356 ? A GLU 356 +22 1 Y 1 AAA GLU 357 ? A GLU 357 +23 1 Y 1 AAA MET 358 ? A MET 358 +24 1 Y 1 AAA GLU 359 ? A GLU 359 +25 1 Y 1 BBB MET 1 ? B MET 1 +26 1 Y 1 BBB SER 2 ? B SER 2 +27 1 Y 1 BBB GLN 3 ? B GLN 3 +28 1 Y 0 BBB ALA 172 ? B ALA 172 +29 1 Y 0 BBB ARG 173 ? B ARG 173 +30 1 Y 0 BBB HIS 174 ? B HIS 174 +31 1 Y 0 BBB THR 175 ? B THR 175 +32 1 Y 0 BBB ASP 176 ? B ASP 176 +33 1 Y 0 BBB ASP 177 ? B ASP 177 +34 1 Y 0 BBB GLU 178 ? B GLU 178 +35 1 Y 0 BBB MET 179 ? B MET 179 +36 1 Y 0 BBB THR 180 ? B THR 180 +37 1 Y 0 BBB GLY 181 ? B GLY 181 +38 1 Y 0 BBB TYR 182 ? B TYR 182 +39 1 Y 0 BBB VAL 183 ? B VAL 183 +40 1 Y 1 BBB ASP 354 ? B ASP 354 +41 1 Y 1 BBB GLN 355 ? B GLN 355 +42 1 Y 1 BBB GLU 356 ? B GLU 356 +43 1 Y 1 BBB GLU 357 ? B GLU 357 +44 1 Y 1 BBB MET 358 ? B MET 358 +45 1 Y 1 BBB GLU 359 ? B GLU 359 +46 1 N 0 BBB 87B 401 ? D 87B ? +47 1 N 0 BBB ATP 402 ? E ATP ? +# +loop_ +_pdbx_audit_support.funding_organization +_pdbx_audit_support.country +_pdbx_audit_support.grant_number +_pdbx_audit_support.ordinal +'Spanish Ministry of Science, Innovation, and Universities' Spain PID2019-109521RB-100 1 +'La Caixa Foundation' Spain 'BioMedTec VIII - Nebre' 2 +# +_pdbx_entity_instance_feature.ordinal 1 +_pdbx_entity_instance_feature.comp_id 87B +_pdbx_entity_instance_feature.asym_id ? +_pdbx_entity_instance_feature.seq_num ? +_pdbx_entity_instance_feature.auth_comp_id 87B +_pdbx_entity_instance_feature.auth_asym_id ? +_pdbx_entity_instance_feature.auth_seq_num ? +_pdbx_entity_instance_feature.feature_type 'SUBJECT OF INVESTIGATION' +_pdbx_entity_instance_feature.details ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide' 87B +3 "ADENOSINE-5'-TRIPHOSPHATE" ATP +4 water HOH +# +_pdbx_struct_assembly_auth_evidence.id 1 +_pdbx_struct_assembly_auth_evidence.assembly_id 1 +_pdbx_struct_assembly_auth_evidence.experimental_support none +_pdbx_struct_assembly_auth_evidence.details ? +# diff --git a/src/read_mmcif.c b/src/read_mmcif.c index 615180c1..220828b9 100644 --- a/src/read_mmcif.c +++ b/src/read_mmcif.c @@ -313,7 +313,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num strcpy(atom->name, at_in[i].type); atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; atom->x = ts_in.coords[(3 * i)]; @@ -350,7 +350,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num strcpy(atom->name, at_in[i].type); atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; atom->x = ts_in.coords[(3 * i)]; @@ -395,7 +395,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; @@ -465,7 +465,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num strcpy(atom->name, at_in[i].type); atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; atom->x = ts_in.coords[(3 * i)]; @@ -502,7 +502,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num strcpy(atom->name, at_in[i].type); atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; atom->x = ts_in.coords[(3 * i)]; @@ -540,7 +540,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num strcpy(atom->name, at_in[i].type); atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; atom->x = ts_in.coords[(3 * i)]; @@ -578,7 +578,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num strcpy(atom->name, at_in[i].type); atom->pdb_aloc = at_in[i].altloc[0]; strcpy(atom->res_name, at_in[i].resname); - strncpy(atom->chain, at_in[i].chain, 2); + strcpy(atom->chain, at_in[i].chain_auth); atom->res_id = at_in[i].resid; atom->pdb_insert = at_in[i].insertion[0]; atom->x = ts_in.coords[(3 * i)]; diff --git a/tests/reference_output/3VI4_out/3VI4_info.txt b/tests/reference_output/3VI4_out/3VI4_info.txt index e086096f..59574420 100644 --- a/tests/reference_output/3VI4_out/3VI4_info.txt +++ b/tests/reference_output/3VI4_out/3VI4_info.txt @@ -5,7 +5,7 @@ Pocket 1 : Total SASA : 162.331 Polar SASA : 74.174 Apolar SASA : 88.157 - Volume : 518.209 + Volume : 532.738 Mean local hydrophobic density : 28.222 Mean alpha sphere radius : 3.692 Mean alp. sph. solvent access : 0.395 @@ -26,7 +26,7 @@ Pocket 2 : Total SASA : 52.003 Polar SASA : 19.397 Apolar SASA : 32.606 - Volume : 182.148 + Volume : 185.148 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.687 Mean alp. sph. solvent access : 0.400 @@ -47,7 +47,7 @@ Pocket 3 : Total SASA : 190.624 Polar SASA : 108.505 Apolar SASA : 82.119 - Volume : 657.918 + Volume : 642.153 Mean local hydrophobic density : 19.438 Mean alpha sphere radius : 3.718 Mean alp. sph. solvent access : 0.438 @@ -68,7 +68,7 @@ Pocket 4 : Total SASA : 19.440 Polar SASA : 8.572 Apolar SASA : 10.869 - Volume : 179.017 + Volume : 179.153 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.753 Mean alp. sph. solvent access : 0.458 @@ -89,7 +89,7 @@ Pocket 5 : Total SASA : 17.069 Polar SASA : 8.616 Apolar SASA : 8.453 - Volume : 92.993 + Volume : 92.150 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.501 Mean alp. sph. solvent access : 0.379 @@ -131,7 +131,7 @@ Pocket 7 : Total SASA : 77.652 Polar SASA : 45.046 Apolar SASA : 32.606 - Volume : 373.594 + Volume : 375.052 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 3.942 Mean alp. sph. solvent access : 0.565 @@ -152,7 +152,7 @@ Pocket 8 : Total SASA : 91.363 Polar SASA : 43.058 Apolar SASA : 48.305 - Volume : 280.360 + Volume : 293.524 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.759 Mean alp. sph. solvent access : 0.421 @@ -173,7 +173,7 @@ Pocket 9 : Total SASA : 34.367 Polar SASA : 15.045 Apolar SASA : 19.322 - Volume : 163.012 + Volume : 162.125 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.716 Mean alp. sph. solvent access : 0.423 @@ -194,7 +194,7 @@ Pocket 10 : Total SASA : 64.672 Polar SASA : 24.821 Apolar SASA : 39.852 - Volume : 219.170 + Volume : 219.612 Mean local hydrophobic density : 32.000 Mean alpha sphere radius : 3.706 Mean alp. sph. solvent access : 0.437 @@ -215,7 +215,7 @@ Pocket 11 : Total SASA : 198.515 Polar SASA : 107.943 Apolar SASA : 90.572 - Volume : 792.698 + Volume : 799.604 Mean local hydrophobic density : 23.294 Mean alpha sphere radius : 3.922 Mean alp. sph. solvent access : 0.480 @@ -236,7 +236,7 @@ Pocket 12 : Total SASA : 71.049 Polar SASA : 22.744 Apolar SASA : 48.305 - Volume : 311.334 + Volume : 302.749 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 4.135 Mean alp. sph. solvent access : 0.618 @@ -257,7 +257,7 @@ Pocket 13 : Total SASA : 37.055 Polar SASA : 23.771 Apolar SASA : 13.284 - Volume : 130.367 + Volume : 129.958 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.566 Mean alp. sph. solvent access : 0.386 @@ -278,7 +278,7 @@ Pocket 14 : Total SASA : 79.599 Polar SASA : 31.294 Apolar SASA : 48.305 - Volume : 321.521 + Volume : 313.656 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.883 Mean alp. sph. solvent access : 0.486 @@ -299,7 +299,7 @@ Pocket 15 : Total SASA : 183.751 Polar SASA : 110.085 Apolar SASA : 73.665 - Volume : 747.691 + Volume : 734.900 Mean local hydrophobic density : 19.524 Mean alpha sphere radius : 3.904 Mean alp. sph. solvent access : 0.515 @@ -320,7 +320,7 @@ Pocket 16 : Total SASA : 62.438 Polar SASA : 24.843 Apolar SASA : 37.595 - Volume : 338.412 + Volume : 335.996 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.985 Mean alp. sph. solvent access : 0.592 @@ -341,7 +341,7 @@ Pocket 17 : Total SASA : 73.315 Polar SASA : 43.124 Apolar SASA : 30.191 - Volume : 230.628 + Volume : 226.738 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.633 Mean alp. sph. solvent access : 0.396 @@ -362,7 +362,7 @@ Pocket 18 : Total SASA : 185.278 Polar SASA : 99.061 Apolar SASA : 86.217 - Volume : 776.626 + Volume : 758.756 Mean local hydrophobic density : 12.696 Mean alpha sphere radius : 4.161 Mean alp. sph. solvent access : 0.508 @@ -383,7 +383,7 @@ Pocket 19 : Total SASA : 49.088 Polar SASA : 34.597 Apolar SASA : 14.492 - Volume : 133.493 + Volume : 139.629 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.573 Mean alp. sph. solvent access : 0.387 @@ -425,7 +425,7 @@ Pocket 21 : Total SASA : 22.945 Polar SASA : 0.000 Apolar SASA : 22.945 - Volume : 99.324 + Volume : 96.532 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 3.637 Mean alp. sph. solvent access : 0.414 @@ -446,7 +446,7 @@ Pocket 22 : Total SASA : 65.494 Polar SASA : 39.976 Apolar SASA : 25.519 - Volume : 237.246 + Volume : 238.040 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.755 Mean alp. sph. solvent access : 0.675 @@ -467,7 +467,7 @@ Pocket 23 : Total SASA : 32.610 Polar SASA : 9.665 Apolar SASA : 22.945 - Volume : 99.537 + Volume : 100.629 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.513 Mean alp. sph. solvent access : 0.389 @@ -488,7 +488,7 @@ Pocket 24 : Total SASA : 30.313 Polar SASA : 18.237 Apolar SASA : 12.076 - Volume : 168.715 + Volume : 166.055 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.957 Mean alp. sph. solvent access : 0.513 @@ -509,7 +509,7 @@ Pocket 25 : Total SASA : 119.620 Polar SASA : 37.501 Apolar SASA : 82.119 - Volume : 496.793 + Volume : 501.111 Mean local hydrophobic density : 17.368 Mean alpha sphere radius : 4.002 Mean alp. sph. solvent access : 0.568 @@ -530,7 +530,7 @@ Pocket 26 : Total SASA : 87.004 Polar SASA : 41.114 Apolar SASA : 45.890 - Volume : 312.950 + Volume : 315.412 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.820 Mean alp. sph. solvent access : 0.663 @@ -551,7 +551,7 @@ Pocket 27 : Total SASA : 69.713 Polar SASA : 32.277 Apolar SASA : 37.436 - Volume : 345.048 + Volume : 334.976 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.023 Mean alp. sph. solvent access : 0.580 @@ -572,7 +572,7 @@ Pocket 28 : Total SASA : 47.356 Polar SASA : 17.165 Apolar SASA : 30.191 - Volume : 216.981 + Volume : 218.938 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.830 Mean alp. sph. solvent access : 0.644 @@ -593,7 +593,7 @@ Pocket 29 : Total SASA : 59.841 Polar SASA : 13.951 Apolar SASA : 45.890 - Volume : 232.187 + Volume : 237.482 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.016 Mean alp. sph. solvent access : 0.702 @@ -614,7 +614,7 @@ Pocket 30 : Total SASA : 73.108 Polar SASA : 34.464 Apolar SASA : 38.644 - Volume : 247.962 + Volume : 245.534 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.633 Mean alp. sph. solvent access : 0.481 @@ -635,7 +635,7 @@ Pocket 31 : Total SASA : 93.585 Polar SASA : 59.771 Apolar SASA : 33.814 - Volume : 404.203 + Volume : 414.440 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 4.173 Mean alp. sph. solvent access : 0.585 @@ -656,7 +656,7 @@ Pocket 32 : Total SASA : 17.982 Polar SASA : 10.737 Apolar SASA : 7.246 - Volume : 84.502 + Volume : 85.062 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.532 Mean alp. sph. solvent access : 0.403 @@ -677,7 +677,7 @@ Pocket 33 : Total SASA : 131.671 Polar SASA : 94.235 Apolar SASA : 37.436 - Volume : 531.961 + Volume : 519.650 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.083 Mean alp. sph. solvent access : 0.467 @@ -698,7 +698,7 @@ Pocket 34 : Total SASA : 117.736 Polar SASA : 52.524 Apolar SASA : 65.212 - Volume : 450.568 + Volume : 455.358 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.096 Mean alp. sph. solvent access : 0.581 @@ -719,7 +719,7 @@ Pocket 35 : Total SASA : 260.076 Polar SASA : 180.372 Apolar SASA : 79.703 - Volume : 864.902 + Volume : 891.732 Mean local hydrophobic density : 21.838 Mean alpha sphere radius : 3.869 Mean alp. sph. solvent access : 0.485 @@ -740,7 +740,7 @@ Pocket 36 : Total SASA : 42.321 Polar SASA : 30.244 Apolar SASA : 12.076 - Volume : 105.621 + Volume : 108.452 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.575 Mean alp. sph. solvent access : 0.444 @@ -761,7 +761,7 @@ Pocket 37 : Total SASA : 46.035 Polar SASA : 29.129 Apolar SASA : 16.907 - Volume : 223.355 + Volume : 222.461 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.928 Mean alp. sph. solvent access : 0.506 @@ -782,7 +782,7 @@ Pocket 38 : Total SASA : 85.185 Polar SASA : 45.333 Apolar SASA : 39.852 - Volume : 292.717 + Volume : 293.171 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.937 Mean alp. sph. solvent access : 0.653 @@ -803,7 +803,7 @@ Pocket 39 : Total SASA : 101.095 Polar SASA : 63.659 Apolar SASA : 37.436 - Volume : 304.438 + Volume : 303.726 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.736 Mean alp. sph. solvent access : 0.422 @@ -824,7 +824,7 @@ Pocket 40 : Total SASA : 76.520 Polar SASA : 16.138 Apolar SASA : 60.381 - Volume : 288.914 + Volume : 297.109 Mean local hydrophobic density : 16.778 Mean alpha sphere radius : 3.775 Mean alp. sph. solvent access : 0.540 @@ -845,7 +845,7 @@ Pocket 41 : Total SASA : 119.279 Polar SASA : 51.651 Apolar SASA : 67.627 - Volume : 331.248 + Volume : 321.280 Mean local hydrophobic density : 14.095 Mean alpha sphere radius : 3.784 Mean alp. sph. solvent access : 0.414 @@ -866,7 +866,7 @@ Pocket 42 : Total SASA : 48.606 Polar SASA : 40.153 Apolar SASA : 8.453 - Volume : 225.893 + Volume : 220.085 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.007 Mean alp. sph. solvent access : 0.562 @@ -887,7 +887,7 @@ Pocket 43 : Total SASA : 94.426 Polar SASA : 55.782 Apolar SASA : 38.644 - Volume : 357.864 + Volume : 357.786 Mean local hydrophobic density : 2.500 Mean alpha sphere radius : 4.087 Mean alp. sph. solvent access : 0.673 @@ -908,7 +908,7 @@ Pocket 44 : Total SASA : 89.831 Polar SASA : 36.695 Apolar SASA : 53.136 - Volume : 347.050 + Volume : 357.355 Mean local hydrophobic density : 4.857 Mean alpha sphere radius : 4.034 Mean alp. sph. solvent access : 0.682 @@ -929,7 +929,7 @@ Pocket 45 : Total SASA : 86.690 Polar SASA : 31.139 Apolar SASA : 55.551 - Volume : 282.375 + Volume : 268.706 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.802 Mean alp. sph. solvent access : 0.441 @@ -950,7 +950,7 @@ Pocket 46 : Total SASA : 77.588 Polar SASA : 18.414 Apolar SASA : 59.174 - Volume : 268.327 + Volume : 279.111 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.811 Mean alp. sph. solvent access : 0.469 @@ -971,7 +971,7 @@ Pocket 47 : Total SASA : 126.977 Polar SASA : 48.481 Apolar SASA : 78.496 - Volume : 368.319 + Volume : 380.054 Mean local hydrophobic density : 16.480 Mean alpha sphere radius : 3.691 Mean alp. sph. solvent access : 0.382 @@ -992,7 +992,7 @@ Pocket 48 : Total SASA : 71.691 Polar SASA : 37.877 Apolar SASA : 33.814 - Volume : 222.397 + Volume : 225.123 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.727 Mean alp. sph. solvent access : 0.396 @@ -1013,7 +1013,7 @@ Pocket 49 : Total SASA : 62.210 Polar SASA : 36.850 Apolar SASA : 25.360 - Volume : 207.514 + Volume : 205.665 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.891 Mean alp. sph. solvent access : 0.446 @@ -1034,7 +1034,7 @@ Pocket 50 : Total SASA : 80.965 Polar SASA : 41.114 Apolar SASA : 39.852 - Volume : 325.791 + Volume : 318.403 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.869 Mean alp. sph. solvent access : 0.565 @@ -1055,7 +1055,7 @@ Pocket 51 : Total SASA : 103.159 Polar SASA : 36.739 Apolar SASA : 66.420 - Volume : 356.014 + Volume : 349.630 Mean local hydrophobic density : 11.286 Mean alpha sphere radius : 4.009 Mean alp. sph. solvent access : 0.573 @@ -1076,7 +1076,7 @@ Pocket 52 : Total SASA : 54.624 Polar SASA : 17.188 Apolar SASA : 37.436 - Volume : 231.018 + Volume : 227.935 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 4.016 Mean alp. sph. solvent access : 0.602 @@ -1097,7 +1097,7 @@ Pocket 53 : Total SASA : 69.923 Polar SASA : 39.733 Apolar SASA : 30.191 - Volume : 289.378 + Volume : 292.161 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.082 Mean alp. sph. solvent access : 0.466 @@ -1118,7 +1118,7 @@ Pocket 54 : Total SASA : 83.818 Polar SASA : 35.513 Apolar SASA : 48.305 - Volume : 242.689 + Volume : 244.061 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.632 Mean alp. sph. solvent access : 0.364 @@ -1139,7 +1139,7 @@ Pocket 55 : Total SASA : 43.711 Polar SASA : 17.143 Apolar SASA : 26.568 - Volume : 176.966 + Volume : 178.049 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.801 Mean alp. sph. solvent access : 0.562 @@ -1160,7 +1160,7 @@ Pocket 56 : Total SASA : 171.272 Polar SASA : 100.022 Apolar SASA : 71.250 - Volume : 452.841 + Volume : 456.999 Mean local hydrophobic density : 11.391 Mean alpha sphere radius : 3.752 Mean alp. sph. solvent access : 0.369 @@ -1181,7 +1181,7 @@ Pocket 57 : Total SASA : 74.073 Polar SASA : 45.090 Apolar SASA : 28.983 - Volume : 210.816 + Volume : 213.299 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.865 Mean alp. sph. solvent access : 0.443 @@ -1202,7 +1202,7 @@ Pocket 58 : Total SASA : 36.193 Polar SASA : 19.286 Apolar SASA : 16.907 - Volume : 155.364 + Volume : 155.659 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.046 Mean alp. sph. solvent access : 0.557 @@ -1223,7 +1223,7 @@ Pocket 59 : Total SASA : 136.228 Polar SASA : 90.180 Apolar SASA : 46.048 - Volume : 464.521 + Volume : 471.599 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.017 Mean alp. sph. solvent access : 0.550 @@ -1244,7 +1244,7 @@ Pocket 60 : Total SASA : 460.672 Polar SASA : 251.752 Apolar SASA : 208.920 - Volume : 1619.262 + Volume : 1593.569 Mean local hydrophobic density : 30.778 Mean alpha sphere radius : 3.966 Mean alp. sph. solvent access : 0.490 @@ -1265,7 +1265,7 @@ Pocket 61 : Total SASA : 88.956 Polar SASA : 62.388 Apolar SASA : 26.568 - Volume : 391.838 + Volume : 381.764 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.057 Mean alp. sph. solvent access : 0.630 @@ -1286,7 +1286,7 @@ Pocket 62 : Total SASA : 112.491 Polar SASA : 79.885 Apolar SASA : 32.606 - Volume : 297.188 + Volume : 299.514 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.816 Mean alp. sph. solvent access : 0.560 @@ -1307,7 +1307,7 @@ Pocket 63 : Total SASA : 60.644 Polar SASA : 26.831 Apolar SASA : 33.814 - Volume : 216.462 + Volume : 215.071 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.832 Mean alp. sph. solvent access : 0.660 @@ -1328,7 +1328,7 @@ Pocket 64 : Total SASA : 105.126 Polar SASA : 49.575 Apolar SASA : 55.551 - Volume : 355.883 + Volume : 356.171 Mean local hydrophobic density : 20.000 Mean alpha sphere radius : 3.961 Mean alp. sph. solvent access : 0.450 @@ -1349,7 +1349,7 @@ Pocket 65 : Total SASA : 87.449 Polar SASA : 43.974 Apolar SASA : 43.475 - Volume : 256.749 + Volume : 250.906 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.839 Mean alp. sph. solvent access : 0.460 @@ -1370,7 +1370,7 @@ Pocket 66 : Total SASA : 83.280 Polar SASA : 44.240 Apolar SASA : 39.040 - Volume : 361.147 + Volume : 360.932 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 4.041 Mean alp. sph. solvent access : 0.616 @@ -1391,7 +1391,7 @@ Pocket 67 : Total SASA : 121.399 Polar SASA : 53.772 Apolar SASA : 67.627 - Volume : 293.480 + Volume : 305.514 Mean local hydrophobic density : 29.419 Mean alpha sphere radius : 3.662 Mean alp. sph. solvent access : 0.374 @@ -1412,7 +1412,7 @@ Pocket 68 : Total SASA : 100.774 Polar SASA : 56.092 Apolar SASA : 44.682 - Volume : 374.027 + Volume : 367.388 Mean local hydrophobic density : 23.000 Mean alpha sphere radius : 3.770 Mean alp. sph. solvent access : 0.429 @@ -1433,7 +1433,7 @@ Pocket 69 : Total SASA : 115.864 Polar SASA : 52.988 Apolar SASA : 62.876 - Volume : 358.329 + Volume : 362.679 Mean local hydrophobic density : 16.105 Mean alpha sphere radius : 3.797 Mean alp. sph. solvent access : 0.480 @@ -1454,7 +1454,7 @@ Pocket 70 : Total SASA : 161.248 Polar SASA : 70.596 Apolar SASA : 90.651 - Volume : 563.901 + Volume : 570.608 Mean local hydrophobic density : 21.692 Mean alpha sphere radius : 3.808 Mean alp. sph. solvent access : 0.415 @@ -1475,7 +1475,7 @@ Pocket 71 : Total SASA : 93.980 Polar SASA : 61.294 Apolar SASA : 32.685 - Volume : 316.605 + Volume : 319.504 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.997 Mean alp. sph. solvent access : 0.619 @@ -1496,7 +1496,7 @@ Pocket 72 : Total SASA : 167.570 Polar SASA : 70.960 Apolar SASA : 96.610 - Volume : 629.714 + Volume : 639.917 Mean local hydrophobic density : 6.222 Mean alpha sphere radius : 4.021 Mean alp. sph. solvent access : 0.600 @@ -1517,7 +1517,7 @@ Pocket 73 : Total SASA : 103.682 Polar SASA : 32.431 Apolar SASA : 71.250 - Volume : 351.502 + Volume : 360.980 Mean local hydrophobic density : 16.778 Mean alpha sphere radius : 3.852 Mean alp. sph. solvent access : 0.625 @@ -1538,7 +1538,7 @@ Pocket 74 : Total SASA : 105.507 Polar SASA : 70.486 Apolar SASA : 35.021 - Volume : 391.596 + Volume : 389.238 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.905 Mean alp. sph. solvent access : 0.542 @@ -1559,7 +1559,7 @@ Pocket 75 : Total SASA : 68.473 Polar SASA : 50.359 Apolar SASA : 18.114 - Volume : 231.184 + Volume : 239.947 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.813 Mean alp. sph. solvent access : 0.488 @@ -1580,7 +1580,7 @@ Pocket 76 : Total SASA : 147.177 Polar SASA : 80.758 Apolar SASA : 66.420 - Volume : 486.686 + Volume : 493.010 Mean local hydrophobic density : 13.250 Mean alpha sphere radius : 3.972 Mean alp. sph. solvent access : 0.546 @@ -1601,7 +1601,7 @@ Pocket 77 : Total SASA : 116.601 Polar SASA : 35.690 Apolar SASA : 80.911 - Volume : 377.385 + Volume : 376.685 Mean local hydrophobic density : 21.826 Mean alpha sphere radius : 3.922 Mean alp. sph. solvent access : 0.538 @@ -1622,7 +1622,7 @@ Pocket 78 : Total SASA : 84.745 Polar SASA : 18.325 Apolar SASA : 66.420 - Volume : 262.037 + Volume : 254.216 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.736 Mean alp. sph. solvent access : 0.408 @@ -1643,7 +1643,7 @@ Pocket 79 : Total SASA : 99.069 Polar SASA : 48.348 Apolar SASA : 50.720 - Volume : 328.434 + Volume : 330.745 Mean local hydrophobic density : 11.231 Mean alpha sphere radius : 3.777 Mean alp. sph. solvent access : 0.470 @@ -1664,7 +1664,7 @@ Pocket 80 : Total SASA : 76.422 Polar SASA : 45.023 Apolar SASA : 31.398 - Volume : 272.327 + Volume : 272.526 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.943 Mean alp. sph. solvent access : 0.655 @@ -1685,7 +1685,7 @@ Pocket 81 : Total SASA : 70.105 Polar SASA : 50.624 Apolar SASA : 19.480 - Volume : 195.939 + Volume : 190.895 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.776 Mean alp. sph. solvent access : 0.499 @@ -1706,7 +1706,7 @@ Pocket 82 : Total SASA : 88.733 Polar SASA : 25.936 Apolar SASA : 62.797 - Volume : 267.445 + Volume : 271.331 Mean local hydrophobic density : 4.667 Mean alpha sphere radius : 3.731 Mean alp. sph. solvent access : 0.444 @@ -1727,7 +1727,7 @@ Pocket 83 : Total SASA : 77.663 Polar SASA : 37.811 Apolar SASA : 39.852 - Volume : 294.116 + Volume : 289.277 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.096 Mean alp. sph. solvent access : 0.640 @@ -1748,7 +1748,7 @@ Pocket 84 : Total SASA : 178.556 Polar SASA : 113.344 Apolar SASA : 65.212 - Volume : 692.204 + Volume : 688.987 Mean local hydrophobic density : 10.714 Mean alpha sphere radius : 3.938 Mean alp. sph. solvent access : 0.455 @@ -1769,7 +1769,7 @@ Pocket 85 : Total SASA : 71.282 Polar SASA : 30.222 Apolar SASA : 41.059 - Volume : 175.549 + Volume : 172.872 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.700 Mean alp. sph. solvent access : 0.443 @@ -1790,7 +1790,7 @@ Pocket 86 : Total SASA : 70.487 Polar SASA : 47.543 Apolar SASA : 22.945 - Volume : 311.474 + Volume : 307.569 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.027 Mean alp. sph. solvent access : 0.590 @@ -1811,7 +1811,7 @@ Pocket 87 : Total SASA : 57.386 Polar SASA : 23.572 Apolar SASA : 33.814 - Volume : 206.365 + Volume : 205.429 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.989 Mean alp. sph. solvent access : 0.587 @@ -1832,7 +1832,7 @@ Pocket 88 : Total SASA : 102.182 Polar SASA : 67.161 Apolar SASA : 35.021 - Volume : 305.813 + Volume : 309.764 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.755 Mean alp. sph. solvent access : 0.485 @@ -1853,7 +1853,7 @@ Pocket 89 : Total SASA : 49.890 Polar SASA : 25.737 Apolar SASA : 24.153 - Volume : 175.650 + Volume : 177.463 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.017 Mean alp. sph. solvent access : 0.459 @@ -1874,7 +1874,7 @@ Pocket 90 : Total SASA : 47.383 Polar SASA : 37.722 Apolar SASA : 9.661 - Volume : 157.337 + Volume : 152.617 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.827 Mean alp. sph. solvent access : 0.616 @@ -1895,7 +1895,7 @@ Pocket 91 : Total SASA : 76.980 Polar SASA : 21.429 Apolar SASA : 55.551 - Volume : 296.331 + Volume : 293.009 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.941 Mean alp. sph. solvent access : 0.523 @@ -1916,7 +1916,7 @@ Pocket 92 : Total SASA : 84.515 Polar SASA : 57.947 Apolar SASA : 26.568 - Volume : 301.582 + Volume : 299.504 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.101 Mean alp. sph. solvent access : 0.666 @@ -1937,7 +1937,7 @@ Pocket 93 : Total SASA : 68.248 Polar SASA : 36.850 Apolar SASA : 31.398 - Volume : 200.894 + Volume : 206.919 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.922 Mean alp. sph. solvent access : 0.554 @@ -1958,7 +1958,7 @@ Pocket 94 : Total SASA : 92.746 Polar SASA : 32.365 Apolar SASA : 60.381 - Volume : 257.459 + Volume : 265.507 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.806 Mean alp. sph. solvent access : 0.493 @@ -1979,7 +1979,7 @@ Pocket 95 : Total SASA : 79.099 Polar SASA : 46.493 Apolar SASA : 32.606 - Volume : 253.094 + Volume : 247.450 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.860 Mean alp. sph. solvent access : 0.628 @@ -2000,7 +2000,7 @@ Pocket 96 : Total SASA : 128.024 Polar SASA : 61.604 Apolar SASA : 66.420 - Volume : 427.944 + Volume : 430.331 Mean local hydrophobic density : 7.333 Mean alpha sphere radius : 4.013 Mean alp. sph. solvent access : 0.654 @@ -2021,7 +2021,7 @@ Pocket 97 : Total SASA : 154.976 Polar SASA : 95.802 Apolar SASA : 59.174 - Volume : 513.164 + Volume : 512.894 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.906 Mean alp. sph. solvent access : 0.561 @@ -2042,7 +2042,7 @@ Pocket 98 : Total SASA : 92.939 Polar SASA : 49.464 Apolar SASA : 43.475 - Volume : 270.885 + Volume : 271.966 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.875 Mean alp. sph. solvent access : 0.596 @@ -2063,7 +2063,7 @@ Pocket 99 : Total SASA : 113.476 Polar SASA : 43.434 Apolar SASA : 70.042 - Volume : 318.300 + Volume : 322.152 Mean local hydrophobic density : 3.200 Mean alpha sphere radius : 3.905 Mean alp. sph. solvent access : 0.574 @@ -2084,7 +2084,7 @@ Pocket 100 : Total SASA : 96.462 Polar SASA : 42.119 Apolar SASA : 54.343 - Volume : 311.263 + Volume : 310.582 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.836 Mean alp. sph. solvent access : 0.494 @@ -2105,7 +2105,7 @@ Pocket 101 : Total SASA : 105.991 Polar SASA : 52.856 Apolar SASA : 53.136 - Volume : 437.754 + Volume : 435.161 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.012 Mean alp. sph. solvent access : 0.465 @@ -2126,7 +2126,7 @@ Pocket 102 : Total SASA : 135.590 Polar SASA : 69.171 Apolar SASA : 66.420 - Volume : 511.144 + Volume : 512.906 Mean local hydrophobic density : 10.923 Mean alpha sphere radius : 4.024 Mean alp. sph. solvent access : 0.596 @@ -2147,7 +2147,7 @@ Pocket 103 : Total SASA : 111.757 Polar SASA : 54.998 Apolar SASA : 56.759 - Volume : 408.125 + Volume : 405.897 Mean local hydrophobic density : 11.857 Mean alpha sphere radius : 3.860 Mean alp. sph. solvent access : 0.576 @@ -2168,7 +2168,7 @@ Pocket 104 : Total SASA : 52.868 Polar SASA : 11.808 Apolar SASA : 41.059 - Volume : 174.967 + Volume : 174.277 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.033 Mean alp. sph. solvent access : 0.695 @@ -2189,7 +2189,7 @@ Pocket 105 : Total SASA : 94.187 Polar SASA : 50.713 Apolar SASA : 43.475 - Volume : 340.409 + Volume : 336.360 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.982 Mean alp. sph. solvent access : 0.657 @@ -2210,7 +2210,7 @@ Pocket 106 : Total SASA : 46.421 Polar SASA : 15.023 Apolar SASA : 31.398 - Volume : 126.837 + Volume : 125.375 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.881 Mean alp. sph. solvent access : 0.593 @@ -2231,7 +2231,7 @@ Pocket 107 : Total SASA : 105.520 Polar SASA : 54.799 Apolar SASA : 50.720 - Volume : 395.014 + Volume : 383.630 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.959 Mean alp. sph. solvent access : 0.622 @@ -2252,7 +2252,7 @@ Pocket 108 : Total SASA : 66.974 Polar SASA : 36.784 Apolar SASA : 30.191 - Volume : 184.072 + Volume : 185.182 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.780 Mean alp. sph. solvent access : 0.432 @@ -2273,7 +2273,7 @@ Pocket 109 : Total SASA : 59.463 Polar SASA : 36.518 Apolar SASA : 22.945 - Volume : 247.669 + Volume : 242.333 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 4.020 Mean alp. sph. solvent access : 0.593 @@ -2294,7 +2294,7 @@ Pocket 110 : Total SASA : 93.506 Polar SASA : 45.200 Apolar SASA : 48.305 - Volume : 313.091 + Volume : 307.598 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.036 Mean alp. sph. solvent access : 0.666 @@ -2315,7 +2315,7 @@ Pocket 111 : Total SASA : 85.282 Polar SASA : 64.752 Apolar SASA : 20.530 - Volume : 198.566 + Volume : 196.290 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.726 Mean alp. sph. solvent access : 0.392 @@ -2336,7 +2336,7 @@ Pocket 112 : Total SASA : 54.172 Polar SASA : 31.227 Apolar SASA : 22.945 - Volume : 96.215 + Volume : 101.342 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.603 Mean alp. sph. solvent access : 0.437 @@ -2357,7 +2357,7 @@ Pocket 113 : Total SASA : 89.832 Polar SASA : 47.565 Apolar SASA : 42.267 - Volume : 305.518 + Volume : 296.759 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 4.129 Mean alp. sph. solvent access : 0.687 @@ -2378,7 +2378,7 @@ Pocket 114 : Total SASA : 95.568 Polar SASA : 55.716 Apolar SASA : 39.852 - Volume : 314.586 + Volume : 315.957 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.055 Mean alp. sph. solvent access : 0.525 @@ -2399,7 +2399,7 @@ Pocket 115 : Total SASA : 96.539 Polar SASA : 38.573 Apolar SASA : 57.966 - Volume : 232.899 + Volume : 238.359 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.687 Mean alp. sph. solvent access : 0.503 @@ -2420,7 +2420,7 @@ Pocket 116 : Total SASA : 69.821 Polar SASA : 44.461 Apolar SASA : 25.360 - Volume : 195.148 + Volume : 193.044 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.883 Mean alp. sph. solvent access : 0.590 @@ -2441,7 +2441,7 @@ Pocket 117 : Total SASA : 146.292 Polar SASA : 50.890 Apolar SASA : 95.403 - Volume : 451.868 + Volume : 463.437 Mean local hydrophobic density : 10.286 Mean alpha sphere radius : 3.940 Mean alp. sph. solvent access : 0.610 @@ -2462,7 +2462,7 @@ Pocket 118 : Total SASA : 89.810 Polar SASA : 49.641 Apolar SASA : 40.168 - Volume : 306.168 + Volume : 297.888 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.987 Mean alp. sph. solvent access : 0.560 @@ -2483,7 +2483,7 @@ Pocket 119 : Total SASA : 59.016 Polar SASA : 14.017 Apolar SASA : 44.999 - Volume : 206.968 + Volume : 201.416 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.914 Mean alp. sph. solvent access : 0.740 @@ -2504,7 +2504,7 @@ Pocket 120 : Total SASA : 133.282 Polar SASA : 59.616 Apolar SASA : 73.665 - Volume : 424.940 + Volume : 422.372 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.099 Mean alp. sph. solvent access : 0.511 @@ -2525,7 +2525,7 @@ Pocket 121 : Total SASA : 86.414 Polar SASA : 34.486 Apolar SASA : 51.928 - Volume : 268.855 + Volume : 277.910 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.993 Mean alp. sph. solvent access : 0.591 @@ -2546,7 +2546,7 @@ Pocket 122 : Total SASA : 55.744 Polar SASA : 27.969 Apolar SASA : 27.775 - Volume : 157.538 + Volume : 156.971 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.737 Mean alp. sph. solvent access : 0.422 @@ -2567,7 +2567,7 @@ Pocket 123 : Total SASA : 104.007 Polar SASA : 60.533 Apolar SASA : 43.475 - Volume : 367.685 + Volume : 364.445 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.930 Mean alp. sph. solvent access : 0.449 @@ -2588,7 +2588,7 @@ Pocket 124 : Total SASA : 164.951 Polar SASA : 97.007 Apolar SASA : 67.944 - Volume : 517.464 + Volume : 505.664 Mean local hydrophobic density : 7.400 Mean alpha sphere radius : 3.808 Mean alp. sph. solvent access : 0.496 @@ -2609,7 +2609,7 @@ Pocket 125 : Total SASA : 97.268 Polar SASA : 42.925 Apolar SASA : 54.343 - Volume : 359.705 + Volume : 356.936 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 4.013 Mean alp. sph. solvent access : 0.577 @@ -2630,7 +2630,7 @@ Pocket 126 : Total SASA : 89.791 Polar SASA : 46.316 Apolar SASA : 43.475 - Volume : 264.791 + Volume : 267.168 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.816 Mean alp. sph. solvent access : 0.448 @@ -2651,7 +2651,7 @@ Pocket 127 : Total SASA : 138.353 Polar SASA : 86.425 Apolar SASA : 51.928 - Volume : 491.867 + Volume : 474.623 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.150 Mean alp. sph. solvent access : 0.467 @@ -2672,7 +2672,7 @@ Pocket 128 : Total SASA : 124.938 Polar SASA : 63.349 Apolar SASA : 61.589 - Volume : 433.009 + Volume : 422.840 Mean local hydrophobic density : 20.609 Mean alpha sphere radius : 3.871 Mean alp. sph. solvent access : 0.483 @@ -2693,7 +2693,7 @@ Pocket 129 : Total SASA : 71.327 Polar SASA : 52.005 Apolar SASA : 19.322 - Volume : 213.866 + Volume : 214.562 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.001 Mean alp. sph. solvent access : 0.636 @@ -2714,7 +2714,7 @@ Pocket 130 : Total SASA : 99.615 Polar SASA : 65.802 Apolar SASA : 33.814 - Volume : 358.969 + Volume : 357.282 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.656 Mean alp. sph. solvent access : 0.474 @@ -2735,7 +2735,7 @@ Pocket 131 : Total SASA : 93.230 Polar SASA : 48.548 Apolar SASA : 44.682 - Volume : 230.124 + Volume : 232.802 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.786 Mean alp. sph. solvent access : 0.426 @@ -2756,7 +2756,7 @@ Pocket 132 : Total SASA : 65.704 Polar SASA : 35.513 Apolar SASA : 30.191 - Volume : 205.857 + Volume : 205.324 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.702 Mean alp. sph. solvent access : 0.415 @@ -2777,7 +2777,7 @@ Pocket 133 : Total SASA : 113.012 Polar SASA : 53.839 Apolar SASA : 59.174 - Volume : 321.718 + Volume : 323.405 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.770 Mean alp. sph. solvent access : 0.515 @@ -2798,7 +2798,7 @@ Pocket 134 : Total SASA : 109.270 Polar SASA : 34.397 Apolar SASA : 74.873 - Volume : 373.905 + Volume : 369.773 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.840 Mean alp. sph. solvent access : 0.441 @@ -2819,7 +2819,7 @@ Pocket 135 : Total SASA : 89.552 Polar SASA : 41.247 Apolar SASA : 48.305 - Volume : 325.415 + Volume : 319.156 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 4.215 Mean alp. sph. solvent access : 0.428 @@ -2840,7 +2840,7 @@ Pocket 136 : Total SASA : 91.366 Polar SASA : 41.853 Apolar SASA : 49.513 - Volume : 204.029 + Volume : 204.682 Mean local hydrophobic density : 20.000 Mean alpha sphere radius : 3.747 Mean alp. sph. solvent access : 0.442 @@ -2861,7 +2861,7 @@ Pocket 137 : Total SASA : 73.521 Polar SASA : 40.915 Apolar SASA : 32.606 - Volume : 201.926 + Volume : 193.300 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.875 Mean alp. sph. solvent access : 0.504 @@ -2882,7 +2882,7 @@ Pocket 138 : Total SASA : 62.370 Polar SASA : 12.858 Apolar SASA : 49.513 - Volume : 192.951 + Volume : 190.760 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.044 Mean alp. sph. solvent access : 0.527 @@ -2903,7 +2903,7 @@ Pocket 139 : Total SASA : 80.554 Polar SASA : 45.532 Apolar SASA : 35.021 - Volume : 192.175 + Volume : 195.828 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.735 Mean alp. sph. solvent access : 0.430 @@ -2924,7 +2924,7 @@ Pocket 140 : Total SASA : 79.588 Polar SASA : 49.398 Apolar SASA : 30.191 - Volume : 302.209 + Volume : 305.948 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.164 Mean alp. sph. solvent access : 0.676 @@ -2945,7 +2945,7 @@ Pocket 141 : Total SASA : 90.016 Polar SASA : 19.419 Apolar SASA : 70.597 - Volume : 283.231 + Volume : 277.257 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 4.006 Mean alp. sph. solvent access : 0.521 @@ -2966,7 +2966,7 @@ Pocket 142 : Total SASA : 99.607 Polar SASA : 46.471 Apolar SASA : 53.136 - Volume : 361.511 + Volume : 362.933 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.059 Mean alp. sph. solvent access : 0.557 @@ -2987,7 +2987,7 @@ Pocket 143 : Total SASA : 92.563 Polar SASA : 45.466 Apolar SASA : 47.098 - Volume : 304.349 + Volume : 314.320 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.188 Mean alp. sph. solvent access : 0.634 @@ -3008,7 +3008,7 @@ Pocket 144 : Total SASA : 58.347 Polar SASA : 35.402 Apolar SASA : 22.945 - Volume : 144.393 + Volume : 148.052 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.849 Mean alp. sph. solvent access : 0.382 @@ -3029,7 +3029,7 @@ Pocket 145 : Total SASA : 115.771 Polar SASA : 61.427 Apolar SASA : 54.343 - Volume : 422.489 + Volume : 415.964 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.937 Mean alp. sph. solvent access : 0.465 @@ -3050,7 +3050,7 @@ Pocket 146 : Total SASA : 132.675 Polar SASA : 73.501 Apolar SASA : 59.174 - Volume : 385.407 + Volume : 389.334 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.016 Mean alp. sph. solvent access : 0.541 @@ -3071,7 +3071,7 @@ Pocket 147 : Total SASA : 57.816 Polar SASA : 20.380 Apolar SASA : 37.436 - Volume : 147.612 + Volume : 144.523 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.972 Mean alp. sph. solvent access : 0.517 @@ -3092,7 +3092,7 @@ Pocket 148 : Total SASA : 147.742 Polar SASA : 54.755 Apolar SASA : 92.987 - Volume : 553.051 + Volume : 557.834 Mean local hydrophobic density : 12.571 Mean alpha sphere radius : 3.954 Mean alp. sph. solvent access : 0.488 @@ -3113,7 +3113,7 @@ Pocket 149 : Total SASA : 103.988 Polar SASA : 48.437 Apolar SASA : 55.551 - Volume : 339.698 + Volume : 344.227 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.001 Mean alp. sph. solvent access : 0.565 @@ -3134,7 +3134,7 @@ Pocket 150 : Total SASA : 76.436 Polar SASA : 36.585 Apolar SASA : 39.852 - Volume : 200.146 + Volume : 203.500 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.956 Mean alp. sph. solvent access : 0.553 @@ -3155,7 +3155,7 @@ Pocket 151 : Total SASA : 58.365 Polar SASA : 25.759 Apolar SASA : 32.606 - Volume : 135.849 + Volume : 138.902 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.686 Mean alp. sph. solvent access : 0.413 @@ -3176,7 +3176,7 @@ Pocket 152 : Total SASA : 70.207 Polar SASA : 41.224 Apolar SASA : 28.983 - Volume : 171.561 + Volume : 175.681 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.856 Mean alp. sph. solvent access : 0.470 @@ -3197,7 +3197,7 @@ Pocket 153 : Total SASA : 91.154 Polar SASA : 57.341 Apolar SASA : 33.814 - Volume : 329.819 + Volume : 328.808 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.149 Mean alp. sph. solvent access : 0.554 @@ -3218,7 +3218,7 @@ Pocket 154 : Total SASA : 96.060 Polar SASA : 76.737 Apolar SASA : 19.322 - Volume : 313.953 + Volume : 310.008 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.229 Mean alp. sph. solvent access : 0.709 @@ -3239,7 +3239,7 @@ Pocket 155 : Total SASA : 115.361 Polar SASA : 53.772 Apolar SASA : 61.589 - Volume : 331.183 + Volume : 333.708 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.964 Mean alp. sph. solvent access : 0.600 @@ -3260,7 +3260,7 @@ Pocket 156 : Total SASA : 72.700 Polar SASA : 48.548 Apolar SASA : 24.153 - Volume : 280.599 + Volume : 275.138 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.163 Mean alp. sph. solvent access : 0.601 @@ -3281,7 +3281,7 @@ Pocket 157 : Total SASA : 113.902 Polar SASA : 45.068 Apolar SASA : 68.835 - Volume : 353.329 + Volume : 343.724 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.958 Mean alp. sph. solvent access : 0.686 @@ -3302,7 +3302,7 @@ Pocket 158 : Total SASA : 64.557 Polar SASA : 15.045 Apolar SASA : 49.513 - Volume : 193.924 + Volume : 194.540 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 4.084 Mean alp. sph. solvent access : 0.674 @@ -3323,7 +3323,7 @@ Pocket 159 : Total SASA : 72.216 Polar SASA : 21.496 Apolar SASA : 50.720 - Volume : 201.796 + Volume : 194.739 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.889 Mean alp. sph. solvent access : 0.674 @@ -3344,7 +3344,7 @@ Pocket 160 : Total SASA : 141.921 Polar SASA : 45.311 Apolar SASA : 96.610 - Volume : 337.366 + Volume : 336.586 Mean local hydrophobic density : 17.400 Mean alpha sphere radius : 3.824 Mean alp. sph. solvent access : 0.466 @@ -3365,7 +3365,7 @@ Pocket 161 : Total SASA : 101.355 Polar SASA : 63.681 Apolar SASA : 37.674 - Volume : 366.901 + Volume : 369.358 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.302 Mean alp. sph. solvent access : 0.545 @@ -3386,7 +3386,7 @@ Pocket 162 : Total SASA : 98.337 Polar SASA : 56.070 Apolar SASA : 42.267 - Volume : 278.795 + Volume : 286.310 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.916 Mean alp. sph. solvent access : 0.650 @@ -3407,7 +3407,7 @@ Pocket 163 : Total SASA : 134.872 Polar SASA : 57.584 Apolar SASA : 77.288 - Volume : 415.449 + Volume : 416.852 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.931 Mean alp. sph. solvent access : 0.451 @@ -3428,7 +3428,7 @@ Pocket 164 : Total SASA : 94.242 Polar SASA : 47.144 Apolar SASA : 47.098 - Volume : 234.823 + Volume : 237.980 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.917 Mean alp. sph. solvent access : 0.660 @@ -3449,7 +3449,7 @@ Pocket 165 : Total SASA : 65.494 Polar SASA : 38.927 Apolar SASA : 26.568 - Volume : 186.819 + Volume : 184.850 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.987 Mean alp. sph. solvent access : 0.636 @@ -3470,7 +3470,7 @@ Pocket 166 : Total SASA : 94.774 Polar SASA : 58.545 Apolar SASA : 36.229 - Volume : 270.264 + Volume : 271.797 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.976 Mean alp. sph. solvent access : 0.542 @@ -3491,7 +3491,7 @@ Pocket 167 : Total SASA : 122.064 Polar SASA : 81.896 Apolar SASA : 40.168 - Volume : 409.656 + Volume : 410.982 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.027 Mean alp. sph. solvent access : 0.573 @@ -3512,7 +3512,7 @@ Pocket 168 : Total SASA : 90.110 Polar SASA : 32.144 Apolar SASA : 57.966 - Volume : 254.058 + Volume : 250.448 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.806 Mean alp. sph. solvent access : 0.610 @@ -3533,7 +3533,7 @@ Pocket 169 : Total SASA : 68.233 Polar SASA : 34.419 Apolar SASA : 33.814 - Volume : 165.460 + Volume : 167.519 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.994 Mean alp. sph. solvent access : 0.454 @@ -3554,7 +3554,7 @@ Pocket 170 : Total SASA : 59.160 Polar SASA : 19.308 Apolar SASA : 39.852 - Volume : 91.326 + Volume : 93.788 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.626 Mean alp. sph. solvent access : 0.358 @@ -3575,7 +3575,7 @@ Pocket 171 : Total SASA : 122.026 Polar SASA : 66.475 Apolar SASA : 55.551 - Volume : 387.886 + Volume : 385.795 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 4.112 Mean alp. sph. solvent access : 0.490 @@ -3596,7 +3596,7 @@ Pocket 172 : Total SASA : 419.893 Polar SASA : 259.120 Apolar SASA : 160.773 - Volume : 1467.604 + Volume : 1440.661 Mean local hydrophobic density : 29.592 Mean alpha sphere radius : 4.064 Mean alp. sph. solvent access : 0.499 @@ -3617,7 +3617,7 @@ Pocket 173 : Total SASA : 142.939 Polar SASA : 76.361 Apolar SASA : 66.578 - Volume : 438.558 + Volume : 439.469 Mean local hydrophobic density : 8.200 Mean alpha sphere radius : 3.964 Mean alp. sph. solvent access : 0.528 @@ -3638,7 +3638,7 @@ Pocket 174 : Total SASA : 61.944 Polar SASA : 25.715 Apolar SASA : 36.229 - Volume : 148.151 + Volume : 151.424 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.995 Mean alp. sph. solvent access : 0.559 @@ -3659,7 +3659,7 @@ Pocket 175 : Total SASA : 115.316 Polar SASA : 42.858 Apolar SASA : 72.458 - Volume : 293.673 + Volume : 301.386 Mean local hydrophobic density : 19.905 Mean alpha sphere radius : 3.800 Mean alp. sph. solvent access : 0.425 @@ -3680,7 +3680,7 @@ Pocket 176 : Total SASA : 83.154 Polar SASA : 20.358 Apolar SASA : 62.797 - Volume : 193.825 + Volume : 193.310 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.708 Mean alp. sph. solvent access : 0.534 @@ -3701,7 +3701,7 @@ Pocket 177 : Total SASA : 60.504 Polar SASA : 19.286 Apolar SASA : 41.218 - Volume : 159.771 + Volume : 155.677 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.985 Mean alp. sph. solvent access : 0.551 @@ -3722,7 +3722,7 @@ Pocket 178 : Total SASA : 118.369 Polar SASA : 48.326 Apolar SASA : 70.042 - Volume : 377.367 + Volume : 385.426 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.987 Mean alp. sph. solvent access : 0.438 @@ -3743,7 +3743,7 @@ Pocket 179 : Total SASA : 129.497 Polar SASA : 76.361 Apolar SASA : 53.136 - Volume : 477.010 + Volume : 470.723 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.068 Mean alp. sph. solvent access : 0.653 @@ -3764,7 +3764,7 @@ Pocket 180 : Total SASA : 86.186 Polar SASA : 7.611 Apolar SASA : 78.575 - Volume : 194.580 + Volume : 196.003 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.844 Mean alp. sph. solvent access : 0.479 @@ -3785,7 +3785,7 @@ Pocket 181 : Total SASA : 101.274 Polar SASA : 40.892 Apolar SASA : 60.381 - Volume : 215.496 + Volume : 217.476 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.764 Mean alp. sph. solvent access : 0.385 @@ -3806,7 +3806,7 @@ Pocket 182 : Total SASA : 60.958 Polar SASA : 25.936 Apolar SASA : 35.021 - Volume : 126.052 + Volume : 127.401 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.825 Mean alp. sph. solvent access : 0.619 @@ -3827,7 +3827,7 @@ Pocket 183 : Total SASA : 139.321 Polar SASA : 81.355 Apolar SASA : 57.966 - Volume : 450.068 + Volume : 438.227 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.904 Mean alp. sph. solvent access : 0.597 @@ -3869,7 +3869,7 @@ Pocket 185 : Total SASA : 95.203 Polar SASA : 58.975 Apolar SASA : 36.229 - Volume : 202.289 + Volume : 200.961 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.776 Mean alp. sph. solvent access : 0.448 @@ -3890,7 +3890,7 @@ Pocket 186 : Total SASA : 115.757 Polar SASA : 80.736 Apolar SASA : 35.021 - Volume : 313.915 + Volume : 314.608 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.897 Mean alp. sph. solvent access : 0.573 @@ -3911,7 +3911,7 @@ Pocket 187 : Total SASA : 90.601 Polar SASA : 42.296 Apolar SASA : 48.305 - Volume : 183.809 + Volume : 184.689 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.781 Mean alp. sph. solvent access : 0.385 @@ -3932,7 +3932,7 @@ Pocket 188 : Total SASA : 169.497 Polar SASA : 104.286 Apolar SASA : 65.212 - Volume : 437.554 + Volume : 444.892 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.764 Mean alp. sph. solvent access : 0.378 @@ -3953,7 +3953,7 @@ Pocket 189 : Total SASA : 72.470 Polar SASA : 28.996 Apolar SASA : 43.475 - Volume : 231.374 + Volume : 236.330 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.047 Mean alp. sph. solvent access : 0.637 @@ -3974,7 +3974,7 @@ Pocket 190 : Total SASA : 136.681 Polar SASA : 26.786 Apolar SASA : 109.894 - Volume : 477.390 + Volume : 469.421 Mean local hydrophobic density : 17.810 Mean alpha sphere radius : 3.937 Mean alp. sph. solvent access : 0.472 @@ -3995,7 +3995,7 @@ Pocket 191 : Total SASA : 115.501 Polar SASA : 51.496 Apolar SASA : 64.004 - Volume : 319.954 + Volume : 326.308 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.939 Mean alp. sph. solvent access : 0.557 @@ -4016,7 +4016,7 @@ Pocket 192 : Total SASA : 111.910 Polar SASA : 78.097 Apolar SASA : 33.814 - Volume : 274.576 + Volume : 283.029 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.821 Mean alp. sph. solvent access : 0.561 @@ -4037,7 +4037,7 @@ Pocket 193 : Total SASA : 107.951 Polar SASA : 68.099 Apolar SASA : 39.852 - Volume : 313.015 + Volume : 306.043 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.869 Mean alp. sph. solvent access : 0.617 @@ -4058,7 +4058,7 @@ Pocket 194 : Total SASA : 75.041 Polar SASA : 40.020 Apolar SASA : 35.021 - Volume : 132.527 + Volume : 132.591 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.742 Mean alp. sph. solvent access : 0.489 @@ -4079,7 +4079,7 @@ Pocket 195 : Total SASA : 105.523 Polar SASA : 53.595 Apolar SASA : 51.928 - Volume : 326.775 + Volume : 321.696 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 4.025 Mean alp. sph. solvent access : 0.600 @@ -4100,7 +4100,7 @@ Pocket 196 : Total SASA : 82.488 Polar SASA : 17.276 Apolar SASA : 65.212 - Volume : 234.531 + Volume : 230.114 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.868 Mean alp. sph. solvent access : 0.518 @@ -4121,7 +4121,7 @@ Pocket 197 : Total SASA : 101.830 Polar SASA : 54.733 Apolar SASA : 47.098 - Volume : 292.050 + Volume : 300.787 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.886 Mean alp. sph. solvent access : 0.492 @@ -4142,7 +4142,7 @@ Pocket 198 : Total SASA : 135.951 Polar SASA : 81.608 Apolar SASA : 54.343 - Volume : 438.597 + Volume : 451.180 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.007 Mean alp. sph. solvent access : 0.666 @@ -4163,7 +4163,7 @@ Pocket 199 : Total SASA : 104.891 Polar SASA : 54.170 Apolar SASA : 50.720 - Volume : 316.706 + Volume : 315.554 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.827 Mean alp. sph. solvent access : 0.488 @@ -4184,7 +4184,7 @@ Pocket 200 : Total SASA : 99.313 Polar SASA : 75.081 Apolar SASA : 24.232 - Volume : 234.480 + Volume : 233.599 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.751 Mean alp. sph. solvent access : 0.443 @@ -4205,7 +4205,7 @@ Pocket 201 : Total SASA : 113.164 Polar SASA : 69.689 Apolar SASA : 43.475 - Volume : 358.152 + Volume : 361.151 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.077 Mean alp. sph. solvent access : 0.580 @@ -4226,7 +4226,7 @@ Pocket 202 : Total SASA : 108.499 Polar SASA : 62.609 Apolar SASA : 45.890 - Volume : 458.701 + Volume : 448.496 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 4.141 Mean alp. sph. solvent access : 0.548 @@ -4247,7 +4247,7 @@ Pocket 203 : Total SASA : 85.299 Polar SASA : 44.240 Apolar SASA : 41.059 - Volume : 232.592 + Volume : 235.184 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.182 Mean alp. sph. solvent access : 0.695 @@ -4268,7 +4268,7 @@ Pocket 204 : Total SASA : 100.170 Polar SASA : 43.412 Apolar SASA : 56.759 - Volume : 305.380 + Volume : 306.296 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.277 Mean alp. sph. solvent access : 0.657 @@ -4289,7 +4289,7 @@ Pocket 205 : Total SASA : 129.432 Polar SASA : 98.034 Apolar SASA : 31.398 - Volume : 418.554 + Volume : 416.974 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.849 Mean alp. sph. solvent access : 0.551 @@ -4310,7 +4310,7 @@ Pocket 206 : Total SASA : 84.776 Polar SASA : 48.548 Apolar SASA : 36.229 - Volume : 199.026 + Volume : 198.689 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.897 Mean alp. sph. solvent access : 0.514 @@ -4331,7 +4331,7 @@ Pocket 207 : Total SASA : 208.191 Polar SASA : 110.373 Apolar SASA : 97.818 - Volume : 621.345 + Volume : 637.743 Mean local hydrophobic density : 6.333 Mean alpha sphere radius : 3.864 Mean alp. sph. solvent access : 0.501 @@ -4352,7 +4352,7 @@ Pocket 208 : Total SASA : 89.254 Polar SASA : 44.572 Apolar SASA : 44.682 - Volume : 228.288 + Volume : 234.759 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 4.003 Mean alp. sph. solvent access : 0.436 @@ -4373,7 +4373,7 @@ Pocket 209 : Total SASA : 73.764 Polar SASA : 41.158 Apolar SASA : 32.606 - Volume : 183.339 + Volume : 182.998 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.064 Mean alp. sph. solvent access : 0.549 @@ -4394,7 +4394,7 @@ Pocket 210 : Total SASA : 152.837 Polar SASA : 33.282 Apolar SASA : 119.555 - Volume : 446.415 + Volume : 450.321 Mean local hydrophobic density : 26.929 Mean alpha sphere radius : 3.967 Mean alp. sph. solvent access : 0.466 @@ -4415,7 +4415,7 @@ Pocket 211 : Total SASA : 162.706 Polar SASA : 63.681 Apolar SASA : 99.026 - Volume : 462.107 + Volume : 457.455 Mean local hydrophobic density : 8.308 Mean alpha sphere radius : 3.835 Mean alp. sph. solvent access : 0.504 @@ -4436,7 +4436,7 @@ Pocket 212 : Total SASA : 95.231 Polar SASA : 65.040 Apolar SASA : 30.191 - Volume : 270.471 + Volume : 264.769 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.219 Mean alp. sph. solvent access : 0.681 @@ -4457,7 +4457,7 @@ Pocket 213 : Total SASA : 133.202 Polar SASA : 45.046 Apolar SASA : 88.157 - Volume : 561.405 + Volume : 563.086 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 4.055 Mean alp. sph. solvent access : 0.425 @@ -4478,7 +4478,7 @@ Pocket 214 : Total SASA : 176.048 Polar SASA : 103.590 Apolar SASA : 72.458 - Volume : 548.453 + Volume : 538.145 Mean local hydrophobic density : 11.538 Mean alpha sphere radius : 4.113 Mean alp. sph. solvent access : 0.524 @@ -4499,7 +4499,7 @@ Pocket 215 : Total SASA : 106.916 Polar SASA : 58.611 Apolar SASA : 48.305 - Volume : 326.822 + Volume : 329.617 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.068 Mean alp. sph. solvent access : 0.569 @@ -4520,7 +4520,7 @@ Pocket 216 : Total SASA : 112.959 Polar SASA : 23.594 Apolar SASA : 89.364 - Volume : 309.073 + Volume : 311.072 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.940 Mean alp. sph. solvent access : 0.503 @@ -4541,7 +4541,7 @@ Pocket 217 : Total SASA : 143.078 Polar SASA : 62.167 Apolar SASA : 80.911 - Volume : 403.177 + Volume : 405.978 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.999 Mean alp. sph. solvent access : 0.488 @@ -4562,7 +4562,7 @@ Pocket 218 : Total SASA : 304.562 Polar SASA : 75.113 Apolar SASA : 229.449 - Volume : 989.066 + Volume : 961.934 Mean local hydrophobic density : 21.231 Mean alpha sphere radius : 3.973 Mean alp. sph. solvent access : 0.466 @@ -4583,7 +4583,7 @@ Pocket 219 : Total SASA : 86.750 Polar SASA : 44.483 Apolar SASA : 42.267 - Volume : 282.854 + Volume : 280.263 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.274 Mean alp. sph. solvent access : 0.564 @@ -4604,7 +4604,7 @@ Pocket 220 : Total SASA : 138.623 Polar SASA : 51.673 Apolar SASA : 86.949 - Volume : 379.141 + Volume : 376.586 Mean local hydrophobic density : 17.579 Mean alpha sphere radius : 3.952 Mean alp. sph. solvent access : 0.604 @@ -4625,7 +4625,7 @@ Pocket 221 : Total SASA : 83.462 Polar SASA : 29.040 Apolar SASA : 54.422 - Volume : 213.547 + Volume : 217.252 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 4.131 Mean alp. sph. solvent access : 0.590 @@ -4646,7 +4646,7 @@ Pocket 222 : Total SASA : 148.209 Polar SASA : 76.959 Apolar SASA : 71.250 - Volume : 457.977 + Volume : 453.710 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.833 Mean alp. sph. solvent access : 0.468 @@ -4667,7 +4667,7 @@ Pocket 223 : Total SASA : 125.162 Polar SASA : 51.496 Apolar SASA : 73.665 - Volume : 303.501 + Volume : 310.057 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 4.072 Mean alp. sph. solvent access : 0.478 @@ -4688,7 +4688,7 @@ Pocket 224 : Total SASA : 248.758 Polar SASA : 78.482 Apolar SASA : 170.276 - Volume : 841.093 + Volume : 854.733 Mean local hydrophobic density : 13.900 Mean alpha sphere radius : 4.096 Mean alp. sph. solvent access : 0.504 @@ -4709,7 +4709,7 @@ Pocket 225 : Total SASA : 148.312 Polar SASA : 83.100 Apolar SASA : 65.212 - Volume : 377.895 + Volume : 381.290 Mean local hydrophobic density : 9.273 Mean alpha sphere radius : 3.878 Mean alp. sph. solvent access : 0.390 @@ -4730,7 +4730,7 @@ Pocket 226 : Total SASA : 135.607 Polar SASA : 37.789 Apolar SASA : 97.818 - Volume : 437.247 + Volume : 442.692 Mean local hydrophobic density : 15.765 Mean alpha sphere radius : 4.005 Mean alp. sph. solvent access : 0.527 @@ -4751,7 +4751,7 @@ Pocket 227 : Total SASA : 168.581 Polar SASA : 103.369 Apolar SASA : 65.212 - Volume : 500.350 + Volume : 507.369 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.083 Mean alp. sph. solvent access : 0.626 @@ -4772,7 +4772,7 @@ Pocket 228 : Total SASA : 190.352 Polar SASA : 96.157 Apolar SASA : 94.195 - Volume : 606.844 + Volume : 592.272 Mean local hydrophobic density : 6.200 Mean alpha sphere radius : 3.921 Mean alp. sph. solvent access : 0.531 @@ -4793,7 +4793,7 @@ Pocket 229 : Total SASA : 262.040 Polar SASA : 160.599 Apolar SASA : 101.441 - Volume : 840.555 + Volume : 838.733 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.908 Mean alp. sph. solvent access : 0.485 @@ -4814,7 +4814,7 @@ Pocket 230 : Total SASA : 163.270 Polar SASA : 85.982 Apolar SASA : 77.288 - Volume : 473.092 + Volume : 490.686 Mean local hydrophobic density : 12.667 Mean alpha sphere radius : 4.032 Mean alp. sph. solvent access : 0.496 @@ -4835,7 +4835,7 @@ Pocket 231 : Total SASA : 292.940 Polar SASA : 152.855 Apolar SASA : 140.085 - Volume : 1092.266 + Volume : 1086.625 Mean local hydrophobic density : 35.952 Mean alpha sphere radius : 4.000 Mean alp. sph. solvent access : 0.476 @@ -4856,7 +4856,7 @@ Pocket 232 : Total SASA : 531.112 Polar SASA : 241.281 Apolar SASA : 289.831 - Volume : 1903.893 + Volume : 1888.267 Mean local hydrophobic density : 35.951 Mean alpha sphere radius : 4.012 Mean alp. sph. solvent access : 0.449 @@ -4877,7 +4877,7 @@ Pocket 233 : Total SASA : 171.386 Polar SASA : 95.979 Apolar SASA : 75.407 - Volume : 515.898 + Volume : 514.571 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.969 Mean alp. sph. solvent access : 0.432 @@ -4898,7 +4898,7 @@ Pocket 234 : Total SASA : 193.012 Polar SASA : 147.122 Apolar SASA : 45.890 - Volume : 695.393 + Volume : 693.809 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.102 Mean alp. sph. solvent access : 0.427 @@ -4919,7 +4919,7 @@ Pocket 235 : Total SASA : 191.570 Polar SASA : 103.413 Apolar SASA : 88.157 - Volume : 627.459 + Volume : 610.302 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.951 Mean alp. sph. solvent access : 0.473 @@ -4940,7 +4940,7 @@ Pocket 236 : Total SASA : 244.243 Polar SASA : 124.688 Apolar SASA : 119.555 - Volume : 882.101 + Volume : 897.360 Mean local hydrophobic density : 20.000 Mean alpha sphere radius : 4.001 Mean alp. sph. solvent access : 0.502 @@ -4961,7 +4961,7 @@ Pocket 237 : Total SASA : 128.465 Polar SASA : 110.351 Apolar SASA : 18.114 - Volume : 308.211 + Volume : 305.112 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.120 Mean alp. sph. solvent access : 0.544 @@ -4982,7 +4982,7 @@ Pocket 238 : Total SASA : 185.068 Polar SASA : 113.818 Apolar SASA : 71.250 - Volume : 581.146 + Volume : 576.111 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.212 Mean alp. sph. solvent access : 0.420 @@ -5003,7 +5003,7 @@ Pocket 239 : Total SASA : 267.847 Polar SASA : 130.178 Apolar SASA : 137.670 - Volume : 807.840 + Volume : 784.048 Mean local hydrophobic density : 5.143 Mean alpha sphere radius : 3.988 Mean alp. sph. solvent access : 0.571 @@ -5024,7 +5024,7 @@ Pocket 240 : Total SASA : 235.615 Polar SASA : 157.119 Apolar SASA : 78.496 - Volume : 517.870 + Volume : 529.160 Mean local hydrophobic density : 10.222 Mean alpha sphere radius : 3.733 Mean alp. sph. solvent access : 0.435 diff --git a/tests/reference_output/3VI4_out/3VI4_out.cif b/tests/reference_output/3VI4_out/3VI4_out.cif index 8f1934b8..7eeb73fa 100644 --- a/tests/reference_output/3VI4_out/3VI4_out.cif +++ b/tests/reference_output/3VI4_out/3VI4_out.cif @@ -15775,6764 +15775,6764 @@ ATOM 15755 C CG . GLU D . 445 ? -54.535 0.886 -37.094 0.00 0 ATOM 15756 C CD . GLU D . 445 ? -54.373 -0.226 -36.067 0.00 0 D ATOM 15757 O OE1 . GLU D . 445 ? -54.406 0.065 -34.847 -2.69 0 D ATOM 15758 O OE2 . GLU D . 445 ? -54.218 -1.398 -36.486 0.00 0 D -ATOM 15759 N N . ASP E . 1 ? -76.378 -40.535 5.900 -2.77 0 E -ATOM 15760 C CA . ASP E . 1 ? -77.564 -41.122 5.205 0.00 0 E -ATOM 15761 C C . ASP E . 1 ? -77.401 -42.622 4.855 0.00 0 E -ATOM 15762 O O . ASP E . 1 ? -77.545 -43.466 5.735 -0.95 0 E -ATOM 15763 C CB . ASP E . 1 ? -77.943 -40.276 3.981 0.00 0 E -ATOM 15764 C CG . ASP E . 1 ? -79.391 -40.484 3.536 0.00 0 E -ATOM 15765 O OD1 . ASP E . 1 ? -80.269 -40.708 4.405 -1.62 0 E -ATOM 15766 O OD2 . ASP E . 1 ? -79.657 -40.402 2.313 0.00 0 E -ATOM 15767 N N . ILE E . 2 ? -77.083 -42.935 3.595 0.00 0 E -ATOM 15768 C CA . ILE E . 2 ? -77.057 -44.313 3.051 0.00 0 E -ATOM 15769 C C . ILE E . 2 ? -76.645 -45.431 4.030 0.00 0 E -ATOM 15770 O O . ILE E . 2 ? -75.549 -45.411 4.599 -2.14 0 E -ATOM 15771 C CB . ILE E . 2 ? -76.172 -44.395 1.783 0.00 0 E -ATOM 15772 C CG1 . ILE E . 2 ? -76.657 -43.410 0.719 0.00 0 E -ATOM 15773 C CG2 . ILE E . 2 ? -76.129 -45.814 1.220 0.00 0 E -ATOM 15774 C CD1 . ILE E . 2 ? -76.013 -43.607 -0.641 0.00 0 E -ATOM 15775 N N . VAL E . 3 ? -77.516 -46.422 4.188 0.00 0 E -ATOM 15776 C CA . VAL E . 3 ? -77.288 -47.498 5.146 0.00 0 E -ATOM 15777 C C . VAL E . 3 ? -76.706 -48.732 4.472 0.00 0 E -ATOM 15778 O O . VAL E . 3 ? -77.238 -49.194 3.465 -1.07 0 E -ATOM 15779 C CB . VAL E . 3 ? -78.606 -47.936 5.819 0.00 0 E -ATOM 15780 C CG1 . VAL E . 3 ? -78.321 -48.499 7.204 0.00 0 E -ATOM 15781 C CG2 . VAL E . 3 ? -79.596 -46.782 5.891 0.00 0 E -ATOM 15782 N N . MET E . 4 ? -75.633 -49.279 5.037 0.00 0 E -ATOM 15783 C CA . MET E . 4 ? -75.116 -50.572 4.587 0.00 0 E -ATOM 15784 C C . MET E . 4 ? -75.452 -51.657 5.602 0.00 0 E -ATOM 15785 O O . MET E . 4 ? -75.003 -51.611 6.746 -1.21 0 E -ATOM 15786 C CB . MET E . 4 ? -73.606 -50.534 4.367 0.00 0 E -ATOM 15787 C CG . MET E . 4 ? -73.102 -49.432 3.449 0.00 0 E -ATOM 15788 S SD . MET E . 4 ? -73.842 -49.366 1.804 0.00 0 E -ATOM 15789 C CE . MET E . 4 ? -73.440 -50.981 1.137 0.00 0 E -ATOM 15790 N N . THR E . 5 ? -76.241 -52.634 5.167 0.00 0 E -ATOM 15791 C CA . THR E . 5 ? -76.655 -53.756 6.012 0.00 0 E -ATOM 15792 C C . THR E . 5 ? -75.850 -55.044 5.766 0.00 0 E -ATOM 15793 O O . THR E . 5 ? -75.931 -55.652 4.690 0.00 0 E -ATOM 15794 C CB . THR E . 5 ? -78.161 -54.052 5.839 0.00 0 E -ATOM 15795 O OG1 . THR E . 5 ? -78.918 -52.887 6.197 -0.54 0 E -ATOM 15796 C CG2 . THR E . 5 ? -78.600 -55.261 6.701 0.00 0 E -ATOM 15797 N N . GLN E . 6 ? -75.079 -55.448 6.771 -1.09 0 E -ATOM 15798 C CA . GLN E . 6 ? -74.469 -56.758 6.776 0.00 0 E -ATOM 15799 C C . GLN E . 6 ? -75.178 -57.636 7.808 0.00 0 E -ATOM 15800 O O . GLN E . 6 ? -74.770 -57.713 8.977 -4.69 0 E -ATOM 15801 C CB . GLN E . 6 ? -72.986 -56.644 7.070 0.00 0 E -ATOM 15802 C CG . GLN E . 6 ? -72.216 -55.923 5.982 0.00 0 E -ATOM 15803 C CD . GLN E . 6 ? -70.718 -56.095 6.131 0.00 0 E -ATOM 15804 O OE1 . GLN E . 6 ? -70.001 -55.139 6.422 0.00 0 E -ATOM 15805 N NE2 . GLN E . 6 ? -70.242 -57.324 5.949 0.00 0 E -ATOM 15806 N N . ALA E . 7 ? -76.244 -58.295 7.354 0.00 0 E -ATOM 15807 C CA . ALA E . 7 ? -77.158 -59.058 8.219 0.00 0 E -ATOM 15808 C C . ALA E . 7 ? -76.505 -60.142 9.091 0.00 0 E -ATOM 15809 O O . ALA E . 7 ? -76.973 -60.401 10.198 0.00 0 E -ATOM 15810 C CB . ALA E . 7 ? -78.302 -59.643 7.405 0.00 0 E -ATOM 15811 N N . THR E . 8 ? -75.429 -60.755 8.604 0.00 0 E -ATOM 15812 C CA . THR E . 8 ? -74.767 -61.842 9.334 0.00 0 E -ATOM 15813 C C . THR E . 8 ? -73.588 -61.357 10.184 0.00 0 E -ATOM 15814 O O . THR E . 8 ? -72.589 -60.882 9.649 0.00 0 E -ATOM 15815 C CB . THR E . 8 ? -74.304 -62.963 8.383 0.00 0 E -ATOM 15816 O OG1 . THR E . 8 ? -75.435 -63.459 7.656 -4.02 0 E -ATOM 15817 C CG2 . THR E . 8 ? -73.651 -64.106 9.161 0.00 0 E -ATOM 15818 N N . PRO E . 9 ? -73.696 -61.488 11.516 0.00 0 E -ATOM 15819 C CA . PRO E . 9 ? -72.631 -60.960 12.363 0.00 0 E -ATOM 15820 C C . PRO E . 9 ? -71.347 -61.788 12.280 0.00 0 E -ATOM 15821 O O . PRO E . 9 ? -70.262 -61.220 12.402 -0.14 0 E -ATOM 15822 C CB . PRO E . 9 ? -73.236 -61.025 13.774 0.00 0 E -ATOM 15823 C CG . PRO E . 9 ? -74.705 -61.216 13.564 0.00 0 E -ATOM 15824 C CD . PRO E . 9 ? -74.796 -62.042 12.320 0.00 0 E -ATOM 15825 N N . SER E . 10 ? -71.476 -63.104 12.073 -1.09 0 E -ATOM 15826 C CA . SER E . 10 ? -70.320 -64.006 11.894 0.00 0 E -ATOM 15827 C C . SER E . 10 ? -70.693 -65.320 11.184 0.00 0 E -ATOM 15828 O O . SER E . 10 ? -71.859 -65.717 11.193 -0.81 0 E -ATOM 15829 C CB . SER E . 10 ? -69.649 -64.311 13.233 0.00 0 E -ATOM 15830 O OG . SER E . 10 ? -70.295 -65.391 13.873 -0.40 0 E -ATOM 15831 N N . ILE E . 11 ? -69.705 -65.976 10.562 0.00 0 E -ATOM 15832 C CA . ILE E . 11 ? -69.913 -67.258 9.862 0.00 0 E -ATOM 15833 C C . ILE E . 11 ? -68.800 -68.266 10.141 0.00 0 E -ATOM 15834 O O . ILE E . 11 ? -67.634 -67.999 9.858 0.00 0 E -ATOM 15835 C CB . ILE E . 11 ? -70.037 -67.118 8.322 0.00 0 E -ATOM 15836 C CG1 . ILE E . 11 ? -70.898 -65.912 7.933 0.00 0 E -ATOM 15837 C CG2 . ILE E . 11 ? -70.621 -68.402 7.731 0.00 0 E -ATOM 15838 C CD1 . ILE E . 11 ? -71.021 -65.647 6.445 0.00 0 E -ATOM 15839 N N . PRO E . 12 ? -69.158 -69.436 10.694 0.00 0 E -ATOM 15840 C CA . PRO E . 12 ? -68.161 -70.503 10.844 0.00 0 E -ATOM 15841 C C . PRO E . 12 ? -67.970 -71.313 9.541 0.00 0 E -ATOM 15842 O O . PRO E . 12 ? -68.953 -71.667 8.870 -2.95 0 E -ATOM 15843 C CB . PRO E . 12 ? -68.741 -71.367 11.967 0.00 0 E -ATOM 15844 C CG . PRO E . 12 ? -70.216 -71.149 11.889 0.00 0 E -ATOM 15845 C CD . PRO E . 12 ? -70.458 -69.791 11.297 0.00 0 E -ATOM 15846 N N . VAL E . 13 ? -66.712 -71.583 9.187 0.00 0 E -ATOM 15847 C CA . VAL E . 13 ? -66.386 -72.258 7.925 0.00 0 E -ATOM 15848 C C . VAL E . 13 ? -65.222 -73.252 8.075 0.00 0 E -ATOM 15849 O O . VAL E . 13 ? -64.170 -72.917 8.629 0.00 0 E -ATOM 15850 C CB . VAL E . 13 ? -66.056 -71.244 6.802 0.00 0 E -ATOM 15851 C CG1 . VAL E . 13 ? -65.911 -71.946 5.460 0.00 0 E -ATOM 15852 C CG2 . VAL E . 13 ? -67.129 -70.172 6.709 0.00 0 E -ATOM 15853 N N . THR E . 14 ? -65.419 -74.473 7.573 -1.09 0 E -ATOM 15854 C CA . THR E . 14 ? -64.368 -75.497 7.589 0.00 0 E -ATOM 15855 C C . THR E . 14 ? -63.300 -75.150 6.558 0.00 0 E -ATOM 15856 O O . THR E . 14 ? -63.631 -74.734 5.439 0.00 0 E -ATOM 15857 C CB . THR E . 14 ? -64.921 -76.905 7.287 0.00 0 E -ATOM 15858 O OG1 . THR E . 14 ? -65.639 -76.877 6.047 -1.07 0 E -ATOM 15859 C CG2 . THR E . 14 ? -65.855 -77.379 8.397 0.00 0 E -ATOM 15860 N N . PRO E . 15 ? -62.016 -75.291 6.938 0.00 0 E -ATOM 15861 C CA . PRO E . 15 ? -60.885 -75.008 6.028 0.00 0 E -ATOM 15862 C C . PRO E . 15 ? -60.884 -75.881 4.760 0.00 0 E -ATOM 15863 O O . PRO E . 15 ? -60.774 -77.109 4.841 0.00 0 E -ATOM 15864 C CB . PRO E . 15 ? -59.635 -75.268 6.891 0.00 0 E -ATOM 15865 C CG . PRO E . 15 ? -60.126 -75.855 8.172 0.00 0 E -ATOM 15866 C CD . PRO E . 15 ? -61.577 -75.510 8.325 0.00 0 E -ATOM 15867 N N . GLY E . 16 ? -61.017 -75.238 3.603 0.00 0 E -ATOM 15868 C CA . GLY E . 16 ? -61.170 -75.944 2.347 0.00 0 E -ATOM 15869 C C . GLY E . 16 ? -62.479 -75.616 1.652 0.00 0 E -ATOM 15870 O O . GLY E . 16 ? -62.540 -75.595 0.419 -3.35 0 E -ATOM 15871 N N . GLU E . 17 ? -63.532 -75.358 2.430 -1.09 0 E -ATOM 15872 C CA . GLU E . 17 ? -64.845 -75.015 1.853 0.00 0 E -ATOM 15873 C C . GLU E . 17 ? -64.869 -73.554 1.354 0.00 0 E -ATOM 15874 O O . GLU E . 17 ? -63.822 -72.901 1.287 0.00 0 E -ATOM 15875 C CB . GLU E . 17 ? -65.969 -75.300 2.860 0.00 0 E -ATOM 15876 C CG . GLU E . 17 ? -67.157 -76.063 2.273 0.00 0 E -ATOM 15877 C CD . GLU E . 17 ? -68.353 -76.170 3.223 0.00 0 E -ATOM 15878 O OE1 . GLU E . 17 ? -68.841 -75.119 3.707 -5.09 0 E -ATOM 15879 O OE2 . GLU E . 17 ? -68.826 -77.306 3.473 0.00 0 E -ATOM 15880 N N . SER E . 18 ? -66.042 -73.043 0.989 0.00 0 E -ATOM 15881 C CA . SER E . 18 ? -66.148 -71.649 0.524 0.00 0 E -ATOM 15882 C C . SER E . 18 ? -67.368 -70.907 1.079 0.00 0 E -ATOM 15883 O O . SER E . 18 ? -68.294 -71.536 1.581 -0.14 0 E -ATOM 15884 C CB . SER E . 18 ? -66.076 -71.557 -1.012 0.00 0 E -ATOM 15885 O OG . SER E . 18 ? -66.801 -72.588 -1.655 -3.62 0 E -ATOM 15886 N N . VAL E . 19 ? -67.350 -69.573 1.000 0.00 0 E -ATOM 15887 C CA . VAL E . 19 ? -68.400 -68.737 1.606 0.00 0 E -ATOM 15888 C C . VAL E . 19 ? -68.897 -67.619 0.709 0.00 0 E -ATOM 15889 O O . VAL E . 19 ? -68.126 -67.015 -0.047 0.00 0 E -ATOM 15890 C CB . VAL E . 19 ? -67.932 -67.991 2.883 0.00 0 E -ATOM 15891 C CG1 . VAL E . 19 ? -69.100 -67.851 3.858 0.00 0 E -ATOM 15892 C CG2 . VAL E . 19 ? -66.707 -68.632 3.536 0.00 0 E -ATOM 15893 N N . SER E . 20 ? -70.183 -67.316 0.838 -3.03 0 E -ATOM 15894 C CA . SER E . 20 ? -70.715 -66.059 0.337 0.00 0 E -ATOM 15895 C C . SER E . 20 ? -71.040 -65.148 1.525 0.00 0 E -ATOM 15896 O O . SER E . 20 ? -71.718 -65.571 2.455 -1.88 0 E -ATOM 15897 C CB . SER E . 20 ? -71.967 -66.299 -0.516 0.00 0 E -ATOM 15898 O OG . SER E . 20 ? -71.724 -67.250 -1.543 0.00 0 E -ATOM 15899 N N . ILE E . 21 ? -70.539 -63.916 1.492 0.00 0 E -ATOM 15900 C CA . ILE E . 21 ? -70.862 -62.882 2.482 0.00 0 E -ATOM 15901 C C . ILE E . 21 ? -71.656 -61.785 1.803 0.00 0 E -ATOM 15902 O O . ILE E . 21 ? -71.234 -61.276 0.773 0.00 0 E -ATOM 15903 C CB . ILE E . 21 ? -69.595 -62.241 3.070 0.00 0 E -ATOM 15904 C CG1 . ILE E . 21 ? -68.774 -63.281 3.836 0.00 0 E -ATOM 15905 C CG2 . ILE E . 21 ? -69.962 -61.071 3.966 0.00 0 E -ATOM 15906 C CD1 . ILE E . 21 ? -67.423 -62.784 4.291 0.00 0 E -ATOM 15907 N N . SER E . 22 ? -72.796 -61.408 2.368 -1.09 0 E -ATOM 15908 C CA . SER E . 22 ? -73.659 -60.428 1.705 0.00 0 E -ATOM 15909 C C . SER E . 22 ? -73.573 -59.051 2.347 0.00 0 E -ATOM 15910 O O . SER E . 22 ? -73.025 -58.897 3.440 0.00 0 E -ATOM 15911 C CB . SER E . 22 ? -75.106 -60.919 1.666 0.00 0 E -ATOM 15912 O OG . SER E . 22 ? -75.531 -61.277 2.965 -4.29 0 E -ATOM 15913 N N . CYS E . 23 ? -74.116 -58.063 1.637 0.00 0 E -ATOM 15914 C CA . CYS E . 23 ? -74.148 -56.663 2.049 0.00 0 E -ATOM 15915 C C . CYS E . 23 ? -75.257 -55.996 1.232 0.00 0 E -ATOM 15916 O O . CYS E . 23 ? -75.450 -56.316 0.054 0.00 0 E -ATOM 15917 C CB . CYS E . 23 ? -72.778 -55.977 1.833 0.00 0 E -ATOM 15918 S SG . CYS E . 23 ? -72.743 -54.172 2.064 0.00 0 E -ATOM 15919 N N . ARG E . 24 ? -76.006 -55.095 1.862 0.00 0 E -ATOM 15920 C CA . ARG E . 24 ? -77.136 -54.447 1.203 0.00 0 E -ATOM 15921 C C . ARG E . 24 ? -77.087 -52.943 1.402 0.00 0 E -ATOM 15922 O O . ARG E . 24 ? -76.577 -52.467 2.410 0.00 0 E -ATOM 15923 C CB . ARG E . 24 ? -78.464 -54.982 1.750 0.00 0 E -ATOM 15924 C CG . ARG E . 24 ? -78.840 -56.383 1.299 0.00 0 E -ATOM 15925 C CD . ARG E . 24 ? -80.169 -56.812 1.902 0.00 0 E -ATOM 15926 N NE . ARG E . 24 ? -80.355 -58.264 1.844 -3.28 0 E -ATOM 15927 C CZ . ARG E . 24 ? -81.340 -58.936 2.446 0.00 0 E -ATOM 15928 N NH1 . ARG E . 24 ? -82.258 -58.301 3.170 0.00 0 E -ATOM 15929 N NH2 . ARG E . 24 ? -81.409 -60.258 2.322 0.00 0 E -ATOM 15930 N N . SER E . 25 ? -77.623 -52.200 0.439 0.00 0 E -ATOM 15931 C CA . SER E . 25 ? -77.788 -50.761 0.586 0.00 0 E -ATOM 15932 C C . SER E . 25 ? -79.227 -50.363 0.289 0.00 0 E -ATOM 15933 O O . SER E . 25 ? -79.956 -51.123 -0.340 0.00 0 E -ATOM 15934 C CB . SER E . 25 ? -76.830 -50.014 -0.336 0.00 0 E -ATOM 15935 O OG . SER E . 25 ? -77.161 -50.236 -1.688 0.00 0 E -ATOM 15936 N N . ASN E . 26 ? -79.635 -49.181 0.748 0.00 0 E -ATOM 15937 C CA . ASN E . 26 ? -80.980 -48.657 0.461 0.00 0 E -ATOM 15938 C C . ASN E . 26 ? -81.053 -47.780 -0.795 0.00 0 E -ATOM 15939 O O . ASN E . 26 ? -82.088 -47.727 -1.447 0.00 0 E -ATOM 15940 C CB . ASN E . 26 ? -81.589 -47.939 1.674 0.00 0 E -ATOM 15941 C CG . ASN E . 26 ? -80.614 -46.997 2.358 0.00 0 E -ATOM 15942 O OD1 . ASN E . 26 ? -79.442 -47.327 2.554 0.00 0 E -ATOM 15943 N ND2 . ASN E . 26 ? -81.102 -45.824 2.748 -1.51 0 E -ATOM 15944 N N . LYS E . 27 ? -79.964 -47.082 -1.113 0.00 0 E -ATOM 15945 C CA . LYS E . 27 ? -79.808 -46.450 -2.421 0.00 0 E -ATOM 15946 C C . LYS E . 27 ? -79.094 -47.421 -3.349 0.00 0 E -ATOM 15947 O O . LYS E . 27 ? -78.510 -48.410 -2.891 0.00 0 E -ATOM 15948 C CB . LYS E . 27 ? -78.991 -45.164 -2.315 0.00 0 E -ATOM 15949 C CG . LYS E . 27 ? -79.827 -43.907 -2.176 0.00 0 E -ATOM 15950 C CD . LYS E . 27 ? -79.187 -42.742 -2.914 0.00 0 E -ATOM 15951 C CE . LYS E . 27 ? -80.266 -41.827 -3.470 0.00 0 E -ATOM 15952 N NZ . LYS E . 27 ? -79.808 -41.070 -4.669 0.00 0 E -ATOM 15953 N N . SER E . 28 ? -79.141 -47.143 -4.649 -4.37 0 E -ATOM 15954 C CA . SER E . 28 ? -78.341 -47.891 -5.616 0.00 0 E -ATOM 15955 C C . SER E . 28 ? -76.928 -47.310 -5.676 0.00 0 E -ATOM 15956 O O . SER E . 28 ? -76.739 -46.088 -5.633 -2.14 0 E -ATOM 15957 C CB . SER E . 28 ? -78.984 -47.869 -7.006 0.00 0 E -ATOM 15958 O OG . SER E . 28 ? -78.357 -48.809 -7.867 0.00 0 E -ATOM 15959 N N . LEU E . 29 ? -75.934 -48.183 -5.777 0.00 0 E -ATOM 15960 C CA . LEU E . 29 ? -74.566 -47.710 -5.822 0.00 0 E -ATOM 15961 C C . LEU E . 29 ? -74.054 -47.558 -7.259 0.00 0 E -ATOM 15962 O O . LEU E . 29 ? -72.919 -47.120 -7.480 0.00 0 E -ATOM 15963 C CB . LEU E . 29 ? -73.660 -48.588 -4.944 0.00 0 E -ATOM 15964 C CG . LEU E . 29 ? -74.029 -48.678 -3.447 0.00 0 E -ATOM 15965 C CD1 . LEU E . 29 ? -72.964 -49.417 -2.663 0.00 0 E -ATOM 15966 C CD2 . LEU E . 29 ? -74.268 -47.315 -2.815 0.00 0 E -ATOM 15967 N N . LEU E . 30 ? -74.914 -47.885 -8.225 0.00 0 E -ATOM 15968 C CA . LEU E . 30 ? -74.604 -47.743 -9.651 0.00 0 E -ATOM 15969 C C . LEU E . 30 ? -74.627 -46.286 -10.087 0.00 0 E -ATOM 15970 O O . LEU E . 30 ? -75.682 -45.670 -10.122 0.00 0 E -ATOM 15971 C CB . LEU E . 30 ? -75.600 -48.554 -10.485 0.00 0 E -ATOM 15972 C CG . LEU E . 30 ? -75.456 -48.703 -12.006 0.00 0 E -ATOM 15973 C CD1 . LEU E . 30 ? -75.709 -50.148 -12.401 0.00 0 E -ATOM 15974 C CD2 . LEU E . 30 ? -76.420 -47.782 -12.742 0.00 0 E -ATOM 15975 N N . HIS E . 31 ? -73.461 -45.744 -10.414 0.00 0 E -ATOM 15976 C CA . HIS E . 31 ? -73.343 -44.395 -10.959 0.00 0 E -ATOM 15977 C C . HIS E . 31 ? -73.669 -44.444 -12.415 0.00 0 E -ATOM 15978 O O . HIS E . 31 ? -73.358 -45.429 -13.098 0.00 0 E -ATOM 15979 C CB . HIS E . 31 ? -71.913 -43.895 -10.795 0.00 0 E -ATOM 15980 C CG . HIS E . 31 ? -71.740 -42.416 -11.033 0.00 0 E -ATOM 15981 N ND1 . HIS E . 31 ? -71.255 -41.588 -10.090 0.00 0 E -ATOM 15982 C CD2 . HIS E . 31 ? -71.986 -41.629 -12.160 0.00 0 E -ATOM 15983 C CE1 . HIS E . 31 ? -71.201 -40.332 -10.579 0.00 0 E -ATOM 15984 N NE2 . HIS E . 31 ? -71.652 -40.361 -11.846 -3.70 0 E -ATOM 15985 N N . SER E . 32 ? -74.284 -43.373 -12.911 -0.84 0 E -ATOM 15986 C CA . SER E . 32 ? -74.570 -43.225 -14.339 0.00 0 E -ATOM 15987 C C . SER E . 32 ? -73.374 -43.618 -15.212 0.00 0 E -ATOM 15988 O O . SER E . 32 ? -73.543 -44.006 -16.372 0.00 0 E -ATOM 15989 C CB . SER E . 32 ? -75.011 -41.786 -14.660 0.00 0 E -ATOM 15990 O OG . SER E . 32 ? -73.931 -40.862 -14.576 -2.55 0 E -ATOM 15991 N N . ASN E . 33 ? -72.169 -43.518 -14.652 0.00 0 E -ATOM 15992 C CA . ASN E . 33 ? -70.959 -43.807 -15.411 0.00 0 E -ATOM 15993 C C . ASN E . 33 ? -70.713 -45.307 -15.584 0.00 0 E -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E -ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E -ATOM 15996 C CG . ASN E . 33 ? -69.207 -43.661 -13.545 0.00 0 E -ATOM 15997 O OD1 . ASN E . 33 ? -69.378 -44.851 -13.270 0.00 0 E -ATOM 15998 N ND2 . ASN E . 33 ? -68.546 -42.836 -12.747 -3.28 0 E -ATOM 15999 N N . GLY E . 34 ? -71.653 -46.115 -15.112 0.00 0 E -ATOM 16000 C CA . GLY E . 34 ? -71.576 -47.556 -15.289 0.00 0 E -ATOM 16001 C C . GLY E . 34 ? -70.803 -48.307 -14.222 0.00 0 E -ATOM 16002 O O . GLY E . 34 ? -70.862 -49.535 -14.183 0.00 0 E -ATOM 16003 N N . ASN E . 35 ? -70.068 -47.585 -13.368 0.00 0 E -ATOM 16004 C CA . ASN E . 35 ? -69.427 -48.194 -12.198 0.00 0 E -ATOM 16005 C C . ASN E . 35 ? -70.349 -48.248 -10.983 0.00 0 E -ATOM 16006 O O . ASN E . 35 ? -71.218 -47.388 -10.812 0.00 0 E -ATOM 16007 C CB . ASN E . 35 ? -68.171 -47.437 -11.795 0.00 0 E -ATOM 16008 C CG . ASN E . 35 ? -67.119 -47.438 -12.866 0.00 0 E -ATOM 16009 O OD1 . ASN E . 35 ? -66.231 -48.287 -12.874 0.00 0 E -ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E -ATOM 16011 N N . THR E . 36 ? -70.129 -49.250 -10.133 -2.19 0 E -ATOM 16012 C CA . THR E . 36 ? -70.889 -49.418 -8.896 0.00 0 E -ATOM 16013 C C . THR E . 36 ? -69.948 -49.312 -7.696 0.00 0 E -ATOM 16014 O O . THR E . 36 ? -69.172 -50.235 -7.442 0.00 0 E -ATOM 16015 C CB . THR E . 36 ? -71.593 -50.786 -8.878 0.00 0 E -ATOM 16016 O OG1 . THR E . 36 ? -72.299 -50.975 -10.112 -3.21 0 E -ATOM 16017 C CG2 . THR E . 36 ? -72.560 -50.890 -7.701 0.00 0 E -ATOM 16018 N N . TYR E . 37 ? -70.036 -48.205 -6.953 0.00 0 E -ATOM 16019 C CA . TYR E . 37 ? -69.024 -47.859 -5.936 0.00 0 E -ATOM 16020 C C . TYR E . 37 ? -69.202 -48.544 -4.558 0.00 0 E -ATOM 16021 O O . TYR E . 37 ? -69.406 -47.902 -3.513 0.00 0 E -ATOM 16022 C CB . TYR E . 37 ? -68.851 -46.334 -5.812 0.00 0 E -ATOM 16023 C CG . TYR E . 37 ? -68.392 -45.677 -7.096 0.00 0 E -ATOM 16024 C CD1 . TYR E . 37 ? -67.034 -45.502 -7.356 0.00 0 E -ATOM 16025 C CD2 . TYR E . 37 ? -69.313 -45.244 -8.064 0.00 0 E -ATOM 16026 C CE1 . TYR E . 37 ? -66.598 -44.920 -8.532 0.00 0 E -ATOM 16027 C CE2 . TYR E . 37 ? -68.882 -44.660 -9.244 0.00 0 E -ATOM 16028 C CZ . TYR E . 37 ? -67.520 -44.503 -9.472 0.00 0 E -ATOM 16029 O OH . TYR E . 37 ? -67.057 -43.917 -10.638 0.00 0 E -ATOM 16030 N N . LEU E . 38 ? -69.087 -49.864 -4.578 0.00 0 E -ATOM 16031 C CA . LEU E . 38 ? -69.041 -50.638 -3.371 0.00 0 E -ATOM 16032 C C . LEU E . 38 ? -67.629 -51.168 -3.201 0.00 0 E -ATOM 16033 O O . LEU E . 38 ? -67.041 -51.646 -4.165 0.00 0 E -ATOM 16034 C CB . LEU E . 38 ? -70.019 -51.806 -3.473 0.00 0 E -ATOM 16035 C CG . LEU E . 38 ? -69.952 -52.729 -2.267 0.00 0 E -ATOM 16036 C CD1 . LEU E . 38 ? -70.977 -52.326 -1.228 0.00 0 E -ATOM 16037 C CD2 . LEU E . 38 ? -70.176 -54.147 -2.731 0.00 0 E -ATOM 16038 N N . TYR E . 39 ? -67.090 -51.095 -1.985 0.00 0 E -ATOM 16039 C CA . TYR E . 39 ? -65.758 -51.629 -1.703 0.00 0 E -ATOM 16040 C C . TYR E . 39 ? -65.852 -52.735 -0.660 0.00 0 E -ATOM 16041 O O . TYR E . 39 ? -66.819 -52.785 0.101 0.00 0 E -ATOM 16042 C CB . TYR E . 39 ? -64.796 -50.524 -1.238 0.00 0 E -ATOM 16043 C CG . TYR E . 39 ? -64.310 -49.579 -2.327 0.00 0 E -ATOM 16044 C CD1 . TYR E . 39 ? -62.960 -49.503 -2.678 0.00 0 E -ATOM 16045 C CD2 . TYR E . 39 ? -65.193 -48.740 -2.984 0.00 0 E -ATOM 16046 C CE1 . TYR E . 39 ? -62.518 -48.626 -3.669 0.00 0 E -ATOM 16047 C CE2 . TYR E . 39 ? -64.766 -47.862 -3.970 0.00 0 E -ATOM 16048 C CZ . TYR E . 39 ? -63.433 -47.804 -4.320 0.00 0 E -ATOM 16049 O OH . TYR E . 39 ? -63.060 -46.899 -5.305 0.00 0 E -ATOM 16050 N N . TRP E . 40 ? -64.861 -53.620 -0.629 0.00 0 E -ATOM 16051 C CA . TRP E . 40 ? -64.779 -54.621 0.417 0.00 0 E -ATOM 16052 C C . TRP E . 40 ? -63.459 -54.518 1.088 0.00 0 E -ATOM 16053 O O . TRP E . 40 ? -62.439 -54.317 0.416 0.00 0 E -ATOM 16054 C CB . TRP E . 40 ? -64.931 -56.022 -0.141 0.00 0 E -ATOM 16055 C CG . TRP E . 40 ? -66.347 -56.395 -0.459 0.00 0 E -ATOM 16056 C CD1 . TRP E . 40 ? -67.013 -56.261 -1.680 0.00 0 E -ATOM 16057 C CD2 . TRP E . 40 ? -67.327 -56.974 0.448 0.00 0 E -ATOM 16058 N NE1 . TRP E . 40 ? -68.306 -56.706 -1.589 0.00 0 E -ATOM 16059 C CE2 . TRP E . 40 ? -68.564 -57.146 -0.337 0.00 0 E -ATOM 16060 C CE3 . TRP E . 40 ? -67.316 -57.345 1.784 0.00 0 E -ATOM 16061 C CZ2 . TRP E . 40 ? -69.718 -57.677 0.217 0.00 0 E -ATOM 16062 C CZ3 . TRP E . 40 ? -68.485 -57.880 2.333 0.00 0 E -ATOM 16063 C CH2 . TRP E . 40 ? -69.657 -58.042 1.565 0.00 0 E -ATOM 16064 N N . PHE E . 41 ? -63.470 -54.655 2.419 0.00 0 E -ATOM 16065 C CA . PHE E . 41 ? -62.248 -54.649 3.218 0.00 0 E -ATOM 16066 C C . PHE E . 41 ? -62.268 -55.816 4.189 0.00 0 E -ATOM 16067 O O . PHE E . 41 ? -63.342 -56.254 4.590 0.00 0 E -ATOM 16068 C CB . PHE E . 41 ? -62.122 -53.349 4.013 0.00 0 E -ATOM 16069 C CG . PHE E . 41 ? -62.102 -52.118 3.171 0.00 0 E -ATOM 16070 C CD1 . PHE E . 41 ? -60.900 -51.571 2.759 0.00 0 E -ATOM 16071 C CD2 . PHE E . 41 ? -63.280 -51.495 2.803 0.00 0 E -ATOM 16072 C CE1 . PHE E . 41 ? -60.871 -50.425 1.974 0.00 0 E -ATOM 16073 C CE2 . PHE E . 41 ? -63.261 -50.352 2.016 0.00 0 E -ATOM 16074 C CZ . PHE E . 41 ? -62.052 -49.814 1.601 0.00 0 E -ATOM 16075 N N . LEU E . 42 ? -61.086 -56.302 4.566 0.00 0 E -ATOM 16076 C CA . LEU E . 42 ? -60.941 -57.321 5.606 0.00 0 E -ATOM 16077 C C . LEU E . 42 ? -59.978 -56.872 6.700 0.00 0 E -ATOM 16078 O O . LEU E . 42 ? -58.883 -56.386 6.414 0.00 0 E -ATOM 16079 C CB . LEU E . 42 ? -60.423 -58.630 5.008 0.00 0 E -ATOM 16080 C CG . LEU E . 42 ? -59.571 -59.548 5.907 0.00 0 E -ATOM 16081 C CD1 . LEU E . 42 ? -60.432 -60.472 6.750 0.00 0 E -ATOM 16082 C CD2 . LEU E . 42 ? -58.578 -60.345 5.081 0.00 0 E -ATOM 16083 N N . GLN E . 43 ? -60.366 -57.073 7.955 0.00 0 E -ATOM 16084 C CA . GLN E . 43 ? -59.501 -56.700 9.071 0.00 0 E -ATOM 16085 C C . GLN E . 43 ? -59.111 -57.915 9.870 0.00 0 E -ATOM 16086 O O . GLN E . 43 ? -59.950 -58.560 10.480 -1.07 0 E -ATOM 16087 C CB . GLN E . 43 ? -60.191 -55.686 9.975 0.00 0 E -ATOM 16088 C CG . GLN E . 43 ? -59.275 -55.089 11.028 0.00 0 E -ATOM 16089 C CD . GLN E . 43 ? -59.940 -53.975 11.810 0.00 0 E -ATOM 16090 O OE1 . GLN E . 43 ? -61.165 -53.972 11.991 0.00 0 E -ATOM 16091 N NE2 . GLN E . 43 ? -59.138 -53.011 12.269 0.00 0 E -ATOM 16092 N N . ARG E . 44 ? -57.835 -58.245 9.860 0.00 0 E -ATOM 16093 C CA . ARG E . 44 ? -57.393 -59.380 10.637 0.00 0 E -ATOM 16094 C C . ARG E . 44 ? -57.236 -58.937 12.099 0.00 0 E -ATOM 16095 O O . ARG E . 44 ? -56.983 -57.757 12.357 0.00 0 E -ATOM 16096 C CB . ARG E . 44 ? -56.101 -59.955 10.049 0.00 0 E -ATOM 16097 C CG . ARG E . 44 ? -56.258 -60.465 8.620 0.00 0 E -ATOM 16098 C CD . ARG E . 44 ? -55.019 -61.210 8.142 0.00 0 E -ATOM 16099 N NE . ARG E . 44 ? -55.229 -61.813 6.830 -3.28 0 E -ATOM 16100 C CZ . ARG E . 44 ? -54.942 -61.227 5.667 0.00 0 E -ATOM 16101 N NH1 . ARG E . 44 ? -54.409 -60.007 5.641 -0.84 0 E -ATOM 16102 N NH2 . ARG E . 44 ? -55.184 -61.861 4.523 0.00 0 E -ATOM 16103 N N . PRO E . 45 ? -57.417 -59.867 13.063 0.00 0 E -ATOM 16104 C CA . PRO E . 45 ? -57.215 -59.503 14.466 0.00 0 E -ATOM 16105 C C . PRO E . 45 ? -55.887 -58.772 14.675 0.00 0 E -ATOM 16106 O O . PRO E . 45 ? -54.838 -59.291 14.282 -1.62 0 E -ATOM 16107 C CB . PRO E . 45 ? -57.199 -60.859 15.171 0.00 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16109 C CD . PRO E . 45 ? -57.864 -61.270 12.930 0.00 0 E -ATOM 16110 N N . GLY E . 46 ? -55.959 -57.564 15.245 -3.03 0 E -ATOM 16111 C CA . GLY E . 46 ? -54.778 -56.762 15.587 0.00 0 E -ATOM 16112 C C . GLY E . 46 ? -54.171 -55.907 14.482 0.00 0 E -ATOM 16113 O O . GLY E . 46 ? -53.167 -55.227 14.702 0.00 0 E -ATOM 16114 N N . GLN E . 47 ? -54.779 -55.935 13.297 0.00 0 E -ATOM 16115 C CA . GLN E . 47 ? -54.249 -55.243 12.124 0.00 0 E -ATOM 16116 C C . GLN E . 47 ? -55.224 -54.193 11.632 0.00 0 E -ATOM 16117 O O . GLN E . 47 ? -56.397 -54.236 11.969 0.00 0 E -ATOM 16118 C CB . GLN E . 47 ? -53.985 -56.244 11.002 0.00 0 E -ATOM 16119 C CG . GLN E . 47 ? -52.788 -57.142 11.244 0.00 0 E -ATOM 16120 C CD . GLN E . 47 ? -52.504 -58.068 10.079 0.00 0 E -ATOM 16121 O OE1 . GLN E . 47 ? -53.203 -58.050 9.065 0.00 0 E -ATOM 16122 N NE2 . GLN E . 47 ? -51.467 -58.882 10.216 0.00 0 E -ATOM 16123 N N . SER E . 48 ? -54.741 -53.249 10.830 -1.09 0 E -ATOM 16124 C CA . SER E . 48 ? -55.626 -52.266 10.213 0.00 0 E -ATOM 16125 C C . SER E . 48 ? -56.316 -52.914 9.013 0.00 0 E -ATOM 16126 O O . SER E . 48 ? -55.800 -53.884 8.467 -1.07 0 E -ATOM 16127 C CB . SER E . 48 ? -54.829 -51.062 9.750 0.00 0 E -ATOM 16128 O OG . SER E . 48 ? -54.323 -51.304 8.455 -6.43 0 E -ATOM 16129 N N . PRO E . 49 ? -57.483 -52.389 8.598 0.00 0 E -ATOM 16130 C CA . PRO E . 49 ? -58.179 -52.899 7.415 0.00 0 E -ATOM 16131 C C . PRO E . 49 ? -57.295 -53.051 6.176 0.00 0 E -ATOM 16132 O O . PRO E . 49 ? -56.267 -52.382 6.075 -2.14 0 E -ATOM 16133 C CB . PRO E . 49 ? -59.242 -51.825 7.169 0.00 0 E -ATOM 16134 C CG . PRO E . 49 ? -59.604 -51.384 8.543 0.00 0 E -ATOM 16135 C CD . PRO E . 49 ? -58.296 -51.377 9.300 0.00 0 E -ATOM 16136 N N . ARG E . 50 ? -57.699 -53.938 5.264 0.00 0 E -ATOM 16137 C CA . ARG E . 50 ? -57.080 -54.079 3.937 0.00 0 E -ATOM 16138 C C . ARG E . 50 ? -58.110 -54.000 2.821 0.00 0 E -ATOM 16139 O O . ARG E . 50 ? -59.238 -54.478 2.969 0.00 0 E -ATOM 16140 C CB . ARG E . 50 ? -56.325 -55.392 3.822 0.00 0 E -ATOM 16141 C CG . ARG E . 50 ? -55.018 -55.386 4.590 0.00 0 E -ATOM 16142 C CD . ARG E . 50 ? -54.063 -56.482 4.132 0.00 0 E -ATOM 16143 N NE . ARG E . 50 ? -53.290 -56.986 5.268 -1.09 0 E -ATOM 16144 C CZ . ARG E . 50 ? -52.128 -56.487 5.683 0.00 0 E -ATOM 16145 N NH1 . ARG E . 50 ? -51.557 -55.469 5.049 0.00 0 E -ATOM 16146 N NH2 . ARG E . 50 ? -51.528 -57.025 6.735 0.00 0 E -ATOM 16147 N N . LEU E . 51 ? -57.730 -53.402 1.695 -1.09 0 E -ATOM 16148 C CA . LEU E . 51 ? -58.622 -53.378 0.530 0.00 0 E -ATOM 16149 C C . LEU E . 51 ? -58.688 -54.760 -0.105 0.00 0 E -ATOM 16150 O O . LEU E . 51 ? -57.658 -55.393 -0.359 -2.14 0 E -ATOM 16151 C CB . LEU E . 51 ? -58.165 -52.339 -0.494 0.00 0 E -ATOM 16152 C CG . LEU E . 51 ? -59.012 -52.157 -1.750 0.00 0 E -ATOM 16153 C CD1 . LEU E . 51 ? -60.437 -51.770 -1.399 0.00 0 E -ATOM 16154 C CD2 . LEU E . 51 ? -58.387 -51.126 -2.681 0.00 0 E -ATOM 16155 N N . LEU E . 52 ? -59.901 -55.243 -0.328 0.00 0 E -ATOM 16156 C CA . LEU E . 52 ? -60.079 -56.497 -1.044 0.00 0 E -ATOM 16157 C C . LEU E . 52 ? -60.620 -56.250 -2.435 0.00 0 E -ATOM 16158 O O . LEU E . 52 ? -59.973 -56.584 -3.422 0.00 0 E -ATOM 16159 C CB . LEU E . 52 ? -61.007 -57.453 -0.289 0.00 0 E -ATOM 16160 C CG . LEU E . 52 ? -60.378 -58.241 0.863 0.00 0 E -ATOM 16161 C CD1 . LEU E . 52 ? -61.360 -59.287 1.355 0.00 0 E -ATOM 16162 C CD2 . LEU E . 52 ? -59.070 -58.892 0.453 0.00 0 E -ATOM 16163 N N . ILE E . 53 ? -61.815 -55.676 -2.499 0.00 0 E -ATOM 16164 C CA . ILE E . 53 ? -62.544 -55.525 -3.748 0.00 0 E -ATOM 16165 C C . ILE E . 53 ? -62.836 -54.057 -3.973 0.00 0 E -ATOM 16166 O O . ILE E . 53 ? -63.281 -53.374 -3.060 0.00 0 E -ATOM 16167 C CB . ILE E . 53 ? -63.857 -56.352 -3.740 0.00 0 E -ATOM 16168 C CG1 . ILE E . 53 ? -63.615 -57.787 -4.209 0.00 0 E -ATOM 16169 C CG2 . ILE E . 53 ? -64.871 -55.768 -4.699 0.00 0 E -ATOM 16170 C CD1 . ILE E . 53 ? -62.630 -58.571 -3.378 0.00 0 E -ATOM 16171 N N . PHE E . 54 ? -62.566 -53.568 -5.181 0.00 0 E -ATOM 16172 C CA . PHE E . 54 ? -62.878 -52.179 -5.506 0.00 0 E -ATOM 16173 C C . PHE E . 54 ? -63.891 -52.036 -6.629 0.00 0 E -ATOM 16174 O O . PHE E . 54 ? -63.898 -52.820 -7.585 0.00 0 E -ATOM 16175 C CB . PHE E . 54 ? -61.615 -51.359 -5.759 0.00 0 E -ATOM 16176 C CG . PHE E . 54 ? -60.921 -51.662 -7.046 0.00 0 E -ATOM 16177 C CD1 . PHE E . 54 ? -61.140 -50.868 -8.167 0.00 0 E -ATOM 16178 C CD2 . PHE E . 54 ? -59.996 -52.701 -7.128 0.00 0 E -ATOM 16179 C CE1 . PHE E . 54 ? -60.469 -51.116 -9.351 0.00 0 E -ATOM 16180 C CE2 . PHE E . 54 ? -59.326 -52.960 -8.317 0.00 0 E -ATOM 16181 C CZ . PHE E . 54 ? -59.567 -52.163 -9.427 0.00 0 E -ATOM 16182 N N . ARG E . 55 ? -64.752 -51.029 -6.488 0.00 0 E -ATOM 16183 C CA . ARG E . 55 ? -65.895 -50.813 -7.385 0.00 0 E -ATOM 16184 C C . ARG E . 55 ? -66.647 -52.121 -7.701 0.00 0 E -ATOM 16185 O O . ARG E . 55 ? -66.753 -52.524 -8.855 -1.48 0 E -ATOM 16186 C CB . ARG E . 55 ? -65.467 -50.069 -8.659 0.00 0 E -ATOM 16187 C CG . ARG E . 55 ? -64.779 -48.730 -8.411 0.00 0 E -ATOM 16188 C CD . ARG E . 55 ? -64.661 -47.866 -9.666 0.00 0 E -ATOM 16189 N NE . ARG E . 55 ? -63.924 -48.531 -10.744 0.00 0 E -ATOM 16190 C CZ . ARG E . 55 ? -62.600 -48.520 -10.889 0.00 0 E -ATOM 16191 N NH1 . ARG E . 55 ? -61.820 -47.871 -10.038 0.00 0 E -ATOM 16192 N NH2 . ARG E . 55 ? -62.053 -49.165 -11.900 0.00 0 E -ATOM 16193 N N . MET E . 56 ? -67.139 -52.777 -6.650 0.00 0 E -ATOM 16194 C CA . MET E . 56 ? -67.989 -53.985 -6.725 0.00 0 E -ATOM 16195 C C . MET E . 56 ? -67.317 -55.309 -7.097 0.00 0 E -ATOM 16196 O O . MET E . 56 ? -67.423 -56.276 -6.333 0.00 0 E -ATOM 16197 C CB . MET E . 56 ? -69.237 -53.769 -7.588 0.00 0 E -ATOM 16198 C CG . MET E . 56 ? -70.167 -54.975 -7.619 0.00 0 E -ATOM 16199 S SD . MET E . 56 ? -71.800 -54.648 -8.327 0.00 0 E -ATOM 16200 C CE . MET E . 56 ? -71.447 -54.423 -10.070 0.00 0 E -ATOM 16201 N N . SER E . 57 ? -66.649 -55.363 -8.252 0.00 0 E -ATOM 16202 C CA . SER E . 57 ? -66.179 -56.645 -8.803 0.00 0 E -ATOM 16203 C C . SER E . 57 ? -64.656 -56.796 -8.969 0.00 0 E -ATOM 16204 O O . SER E . 57 ? -64.152 -57.912 -9.143 -1.88 0 E -ATOM 16205 C CB . SER E . 57 ? -66.880 -56.935 -10.130 0.00 0 E -ATOM 16206 O OG . SER E . 57 ? -66.118 -56.443 -11.218 -1.21 0 E -ATOM 16207 N N . ASN E . 58 ? -63.935 -55.681 -8.897 0.00 0 E -ATOM 16208 C CA . ASN E . 58 ? -62.497 -55.661 -9.158 0.00 0 E -ATOM 16209 C C . ASN E . 58 ? -61.623 -55.955 -7.923 0.00 0 E -ATOM 16210 O O . ASN E . 58 ? -62.006 -55.651 -6.782 0.00 0 E -ATOM 16211 C CB . ASN E . 58 ? -62.142 -54.340 -9.827 0.00 0 E -ATOM 16212 C CG . ASN E . 58 ? -63.059 -54.036 -11.002 0.00 0 E -ATOM 16213 O OD1 . ASN E . 58 ? -63.074 -54.772 -11.992 -2.14 0 E -ATOM 16214 N ND2 . ASN E . 58 ? -63.848 -52.973 -10.892 -6.56 0 E -ATOM 16215 N N . LEU E . 59 ? -60.456 -56.558 -8.161 0.00 0 E -ATOM 16216 C CA . LEU E . 59 ? -59.570 -57.019 -7.089 0.00 0 E -ATOM 16217 C C . LEU E . 59 ? -58.356 -56.128 -6.790 0.00 0 E -ATOM 16218 O O . LEU E . 59 ? -57.669 -55.643 -7.697 0.00 0 E -ATOM 16219 C CB . LEU E . 59 ? -59.076 -58.423 -7.398 0.00 0 E -ATOM 16220 C CG . LEU E . 59 ? -59.857 -59.578 -6.803 0.00 0 E -ATOM 16221 C CD1 . LEU E . 59 ? -60.945 -60.010 -7.766 0.00 0 E -ATOM 16222 C CD2 . LEU E . 59 ? -58.900 -60.725 -6.509 0.00 0 E -ATOM 16223 N N . ALA E . 60 ? -58.083 -55.941 -5.505 0.00 0 E -ATOM 16224 C CA . ALA E . 60 ? -56.947 -55.145 -5.068 0.00 0 E -ATOM 16225 C C . ALA E . 60 ? -55.669 -55.965 -5.182 0.00 0 E -ATOM 16226 O O . ALA E . 60 ? -55.730 -57.188 -5.292 -1.07 0 E -ATOM 16227 C CB . ALA E . 60 ? -57.157 -54.666 -3.644 0.00 0 E -ATOM 16228 N N . SER E . 61 ? -54.522 -55.290 -5.150 -1.09 0 E -ATOM 16229 C CA . SER E . 61 ? -53.232 -55.944 -5.325 0.00 0 E -ATOM 16230 C C . SER E . 61 ? -52.935 -56.919 -4.212 0.00 0 E -ATOM 16231 O O . SER E . 61 ? -53.300 -56.689 -3.056 0.00 0 E -ATOM 16232 C CB . SER E . 61 ? -52.115 -54.916 -5.390 0.00 0 E -ATOM 16233 O OG . SER E . 61 ? -52.462 -53.886 -6.288 -0.81 0 E -ATOM 16234 N N . GLY E . 62 ? -52.269 -58.010 -4.576 -0.42 0 E -ATOM 16235 C CA . GLY E . 62 ? -51.835 -59.015 -3.622 0.00 0 E -ATOM 16236 C C . GLY E . 62 ? -52.943 -59.947 -3.198 0.00 0 E -ATOM 16237 O O . GLY E . 62 ? -52.693 -60.921 -2.501 0.00 0 E -ATOM 16238 N N . VAL E . 63 ? -54.168 -59.666 -3.626 0.00 0 E -ATOM 16239 C CA . VAL E . 63 ? -55.320 -60.432 -3.172 0.00 0 E -ATOM 16240 C C . VAL E . 63 ? -55.556 -61.666 -4.052 0.00 0 E -ATOM 16241 O O . VAL E . 63 ? -55.805 -61.539 -5.255 -2.95 0 E -ATOM 16242 C CB . VAL E . 63 ? -56.578 -59.545 -3.100 0.00 0 E -ATOM 16243 C CG1 . VAL E . 63 ? -57.800 -60.349 -2.686 0.00 0 E -ATOM 16244 C CG2 . VAL E . 63 ? -56.342 -58.388 -2.146 0.00 0 E -ATOM 16245 N N . PRO E . 64 ? -55.486 -62.866 -3.446 0.00 0 E -ATOM 16246 C CA . PRO E . 64 ? -55.640 -64.139 -4.148 0.00 0 E -ATOM 16247 C C . PRO E . 64 ? -56.910 -64.181 -4.975 0.00 0 E -ATOM 16248 O O . PRO E . 64 ? -57.894 -63.542 -4.619 0.00 0 E -ATOM 16249 C CB . PRO E . 64 ? -55.762 -65.154 -3.012 0.00 0 E -ATOM 16250 C CG . PRO E . 64 ? -55.122 -64.511 -1.832 0.00 0 E -ATOM 16251 C CD . PRO E . 64 ? -55.355 -63.047 -1.988 0.00 0 E -ATOM 16252 N N . ASP E . 65 ? -56.884 -64.956 -6.054 -3.03 0 E -ATOM 16253 C CA . ASP E . 65 ? -58.006 -65.069 -6.994 0.00 0 E -ATOM 16254 C C . ASP E . 65 ? -59.276 -65.729 -6.409 0.00 0 E -ATOM 16255 O O . ASP E . 65 ? -60.340 -65.701 -7.032 -1.21 0 E -ATOM 16256 C CB . ASP E . 65 ? -57.543 -65.817 -8.251 0.00 0 E -ATOM 16257 C CG . ASP E . 65 ? -58.451 -65.570 -9.449 0.00 0 E -ATOM 16258 O OD1 . ASP E . 65 ? -58.995 -64.444 -9.569 -4.43 0 E -ATOM 16259 O OD2 . ASP E . 65 ? -58.620 -66.502 -10.271 0.00 0 E -ATOM 16260 N N . ARG E . 66 ? -59.153 -66.313 -5.215 -1.09 0 E -ATOM 16261 C CA . ARG E . 66 ? -60.271 -66.932 -4.483 0.00 0 E -ATOM 16262 C C . ARG E . 66 ? -61.414 -65.959 -4.137 0.00 0 E -ATOM 16263 O O . ARG E . 66 ? -62.589 -66.361 -4.024 -1.07 0 E -ATOM 16264 C CB . ARG E . 66 ? -59.746 -67.561 -3.196 0.00 0 E -ATOM 16265 C CG . ARG E . 66 ? -58.604 -68.527 -3.430 0.00 0 E -ATOM 16266 C CD . ARG E . 66 ? -58.174 -69.218 -2.154 0.00 0 E -ATOM 16267 N NE . ARG E . 66 ? -57.173 -68.451 -1.423 0.00 0 E -ATOM 16268 C CZ . ARG E . 66 ? -57.411 -67.790 -0.293 0.00 0 E -ATOM 16269 N NH1 . ARG E . 66 ? -58.624 -67.796 0.245 0.00 0 E -ATOM 16270 N NH2 . ARG E . 66 ? -56.431 -67.132 0.308 -1.09 0 E -ATOM 16271 N N . PHE E . 67 ? -61.056 -64.687 -3.966 0.00 0 E -ATOM 16272 C CA . PHE E . 67 ? -62.011 -63.637 -3.652 0.00 0 E -ATOM 16273 C C . PHE E . 67 ? -62.659 -63.100 -4.918 0.00 0 E -ATOM 16274 O O . PHE E . 67 ? -61.978 -62.879 -5.920 0.00 0 E -ATOM 16275 C CB . PHE E . 67 ? -61.315 -62.502 -2.901 0.00 0 E -ATOM 16276 C CG . PHE E . 67 ? -60.756 -62.911 -1.571 0.00 0 E -ATOM 16277 C CD1 . PHE E . 67 ? -61.421 -62.582 -0.398 0.00 0 E -ATOM 16278 C CD2 . PHE E . 67 ? -59.567 -63.632 -1.488 0.00 0 E -ATOM 16279 C CE1 . PHE E . 67 ? -60.913 -62.955 0.835 0.00 0 E -ATOM 16280 C CE2 . PHE E . 67 ? -59.052 -64.009 -0.259 0.00 0 E -ATOM 16281 C CZ . PHE E . 67 ? -59.725 -63.670 0.907 0.00 0 E -ATOM 16282 N N . SER E . 68 ? -63.970 -62.884 -4.875 0.00 0 E -ATOM 16283 C CA . SER E . 68 ? -64.675 -62.257 -5.990 0.00 0 E -ATOM 16284 C C . SER E . 68 ? -65.905 -61.515 -5.493 0.00 0 E -ATOM 16285 O O . SER E . 68 ? -66.414 -61.817 -4.422 0.00 0 E -ATOM 16286 C CB . SER E . 68 ? -65.076 -63.306 -7.033 0.00 0 E -ATOM 16287 O OG . SER E . 68 ? -66.053 -64.207 -6.533 -4.02 0 E -ATOM 16288 N N . GLY E . 69 ? -66.402 -60.568 -6.277 -1.09 0 E -ATOM 16289 C CA . GLY E . 69 ? -67.532 -59.768 -5.844 0.00 0 E -ATOM 16290 C C . GLY E . 69 ? -68.580 -59.532 -6.899 0.00 0 E -ATOM 16291 O O . GLY E . 69 ? -68.310 -58.911 -7.914 -2.14 0 E -ATOM 16292 N N . SER E . 70 ? -69.782 -60.032 -6.655 0.00 0 E -ATOM 16293 C CA . SER E . 70 ? -70.908 -59.786 -7.539 0.00 0 E -ATOM 16294 C C . SER E . 70 ? -71.703 -58.651 -6.928 0.00 0 E -ATOM 16295 O O . SER E . 70 ? -71.258 -58.026 -5.956 0.00 0 E -ATOM 16296 C CB . SER E . 70 ? -71.788 -61.030 -7.649 0.00 0 E -ATOM 16297 O OG . SER E . 70 ? -71.048 -62.200 -7.341 0.00 0 E -ATOM 16298 N N . GLY E . 71 ? -72.880 -58.388 -7.486 -0.42 0 E -ATOM 16299 C CA . GLY E . 71 ? -73.756 -57.377 -6.927 0.00 0 E -ATOM 16300 C C . GLY E . 71 ? -74.726 -56.790 -7.923 0.00 0 E -ATOM 16301 O O . GLY E . 71 ? -74.368 -56.526 -9.075 0.00 0 E -ATOM 16302 N N . SER E . 72 ? -75.960 -56.589 -7.464 0.00 0 E -ATOM 16303 C CA . SER E . 72 ? -76.983 -55.863 -8.206 0.00 0 E -ATOM 16304 C C . SER E . 72 ? -76.694 -54.359 -8.146 0.00 0 E -ATOM 16305 O O . SER E . 72 ? -75.540 -53.924 -8.229 -1.07 0 E -ATOM 16306 C CB . SER E . 72 ? -78.358 -56.144 -7.593 0.00 0 E -ATOM 16307 O OG . SER E . 72 ? -78.495 -57.505 -7.227 0.00 0 E -ATOM 16308 N N . GLY E . 73 ? -77.750 -53.565 -8.009 0.00 0 E -ATOM 16309 C CA . GLY E . 73 ? -77.600 -52.145 -7.725 0.00 0 E -ATOM 16310 C C . GLY E . 73 ? -77.497 -51.941 -6.227 0.00 0 E -ATOM 16311 O O . GLY E . 73 ? -76.956 -50.930 -5.765 0.00 0 E -ATOM 16312 N N . THR E . 74 ? -78.008 -52.919 -5.473 0.00 0 E -ATOM 16313 C CA . THR E . 74 ? -78.200 -52.781 -4.028 0.00 0 E -ATOM 16314 C C . THR E . 74 ? -77.885 -54.039 -3.222 0.00 0 E -ATOM 16315 O O . THR E . 74 ? -77.570 -53.952 -2.030 -1.07 0 E -ATOM 16316 C CB . THR E . 74 ? -79.630 -52.344 -3.691 0.00 0 E -ATOM 16317 O OG1 . THR E . 74 ? -80.548 -53.313 -4.197 0.00 0 E -ATOM 16318 C CG2 . THR E . 74 ? -79.944 -50.982 -4.302 0.00 0 E -ATOM 16319 N N . ALA E . 75 ? -77.984 -55.207 -3.853 0.00 0 E -ATOM 16320 C CA . ALA E . 75 ? -77.579 -56.446 -3.193 0.00 0 E -ATOM 16321 C C . ALA E . 75 ? -76.200 -56.863 -3.679 0.00 0 E -ATOM 16322 O O . ALA E . 75 ? -76.001 -57.113 -4.867 -1.07 0 E -ATOM 16323 C CB . ALA E . 75 ? -78.590 -57.555 -3.428 0.00 0 E -ATOM 16324 N N . PHE E . 76 ? -75.252 -56.929 -2.750 0.00 0 E -ATOM 16325 C CA . PHE E . 76 ? -73.876 -57.254 -3.078 0.00 0 E -ATOM 16326 C C . PHE E . 76 ? -73.449 -58.461 -2.292 0.00 0 E -ATOM 16327 O O . PHE E . 76 ? -74.073 -58.811 -1.291 -2.14 0 E -ATOM 16328 C CB . PHE E . 76 ? -72.969 -56.075 -2.757 0.00 0 E -ATOM 16329 C CG . PHE E . 76 ? -73.536 -54.755 -3.181 0.00 0 E -ATOM 16330 C CD1 . PHE E . 76 ? -73.525 -54.376 -4.515 0.00 0 E -ATOM 16331 C CD2 . PHE E . 76 ? -74.101 -53.899 -2.252 0.00 0 E -ATOM 16332 C CE1 . PHE E . 76 ? -74.057 -53.158 -4.915 0.00 0 E -ATOM 16333 C CE2 . PHE E . 76 ? -74.634 -52.682 -2.645 0.00 0 E -ATOM 16334 C CZ . PHE E . 76 ? -74.609 -52.308 -3.978 0.00 0 E -ATOM 16335 N N . THR E . 77 ? -72.384 -59.103 -2.759 0.00 0 E -ATOM 16336 C CA . THR E . 77 ? -71.883 -60.324 -2.133 0.00 0 E -ATOM 16337 C C . THR E . 77 ? -70.406 -60.607 -2.455 0.00 0 E -ATOM 16338 O O . THR E . 77 ? -69.974 -60.505 -3.599 0.00 0 E -ATOM 16339 C CB . THR E . 77 ? -72.797 -61.552 -2.440 0.00 0 E -ATOM 16340 O OG1 . THR E . 77 ? -72.074 -62.770 -2.215 -2.14 0 E -ATOM 16341 C CG2 . THR E . 77 ? -73.348 -61.527 -3.876 0.00 0 E -ATOM 16342 N N . LEU E . 78 ? -69.640 -60.941 -1.425 0.00 0 E -ATOM 16343 C CA . LEU E . 78 ? -68.251 -61.334 -1.579 0.00 0 E -ATOM 16344 C C . LEU E . 78 ? -68.168 -62.845 -1.512 0.00 0 E -ATOM 16345 O O . LEU E . 78 ? -68.576 -63.446 -0.519 0.00 0 E -ATOM 16346 C CB . LEU E . 78 ? -67.392 -60.732 -0.464 0.00 0 E -ATOM 16347 C CG . LEU E . 78 ? -65.902 -61.098 -0.436 0.00 0 E -ATOM 16348 C CD1 . LEU E . 78 ? -65.179 -60.396 -1.570 0.00 0 E -ATOM 16349 C CD2 . LEU E . 78 ? -65.250 -60.733 0.888 0.00 0 E -ATOM 16350 N N . ARG E . 79 ? -67.657 -63.472 -2.568 0.00 0 E -ATOM 16351 C CA . ARG E . 79 ? -67.408 -64.899 -2.499 0.00 0 E -ATOM 16352 C C . ARG E . 79 ? -65.921 -65.159 -2.326 0.00 0 E -ATOM 16353 O O . ARG E . 79 ? -65.095 -64.638 -3.080 0.00 0 E -ATOM 16354 C CB . ARG E . 79 ? -67.990 -65.651 -3.700 0.00 0 E -ATOM 16355 C CG . ARG E . 79 ? -67.949 -67.162 -3.505 0.00 0 E -ATOM 16356 C CD . ARG E . 79 ? -68.945 -67.907 -4.379 0.00 0 E -ATOM 16357 N NE . ARG E . 79 ? -68.444 -68.163 -5.732 -1.68 0 E -ATOM 16358 C CZ . ARG E . 79 ? -67.708 -69.217 -6.087 0.00 0 E -ATOM 16359 N NH1 . ARG E . 79 ? -67.354 -70.137 -5.194 0.00 0 E -ATOM 16360 N NH2 . ARG E . 79 ? -67.317 -69.349 -7.349 0.00 0 E -ATOM 16361 N N . ILE E . 80 ? -65.602 -65.943 -1.299 0.00 0 E -ATOM 16362 C CA . ILE E . 80 ? -64.248 -66.415 -1.031 0.00 0 E -ATOM 16363 C C . ILE E . 80 ? -64.235 -67.903 -1.330 0.00 0 E -ATOM 16364 O O . ILE E . 80 ? -65.169 -68.611 -0.945 0.00 0 E -ATOM 16365 C CB . ILE E . 80 ? -63.862 -66.223 0.455 0.00 0 E -ATOM 16366 C CG1 . ILE E . 80 ? -63.897 -64.744 0.848 0.00 0 E -ATOM 16367 C CG2 . ILE E . 80 ? -62.505 -66.852 0.768 0.00 0 E -ATOM 16368 C CD1 . ILE E . 80 ? -63.788 -64.506 2.339 0.00 0 E -ATOM 16369 N N . SER E . 81 ? -63.187 -68.378 -2.005 0.00 0 E -ATOM 16370 C CA . SER E . 81 ? -63.065 -69.809 -2.320 0.00 0 E -ATOM 16371 C C . SER E . 81 ? -62.303 -70.601 -1.253 0.00 0 E -ATOM 16372 O O . SER E . 81 ? -62.739 -70.643 -0.111 0.00 0 E -ATOM 16373 C CB . SER E . 81 ? -62.519 -70.035 -3.733 0.00 0 E -ATOM 16374 O OG . SER E . 81 ? -63.479 -69.621 -4.694 0.00 0 E -ATOM 16375 N N . ARG E . 82 ? -61.188 -71.230 -1.604 0.00 0 E -ATOM 16376 C CA . ARG E . 82 ? -60.568 -72.203 -0.691 0.00 0 E -ATOM 16377 C C . ARG E . 82 ? -60.094 -71.559 0.622 0.00 0 E -ATOM 16378 O O . ARG E . 82 ? -58.954 -71.096 0.721 0.00 0 E -ATOM 16379 C CB . ARG E . 82 ? -59.441 -72.983 -1.392 0.00 0 E -ATOM 16380 C CG . ARG E . 82 ? -59.916 -74.101 -2.311 0.00 0 E -ATOM 16381 C CD . ARG E . 82 ? -58.774 -74.654 -3.154 0.00 0 E -ATOM 16382 N NE . ARG E . 82 ? -58.897 -76.102 -3.359 -1.93 0 E -ATOM 16383 C CZ . ARG E . 82 ? -58.067 -76.855 -4.088 0.00 0 E -ATOM 16384 N NH1 . ARG E . 82 ? -57.024 -76.313 -4.715 0.00 0 E -ATOM 16385 N NH2 . ARG E . 82 ? -58.284 -78.163 -4.195 0.00 0 E -ATOM 16386 N N . VAL E . 83 ? -60.976 -71.546 1.623 0.00 0 E -ATOM 16387 C CA . VAL E . 83 ? -60.771 -70.745 2.837 0.00 0 E -ATOM 16388 C C . VAL E . 83 ? -59.601 -71.204 3.697 0.00 0 E -ATOM 16389 O O . VAL E . 83 ? -59.510 -72.372 4.061 -0.40 0 E -ATOM 16390 C CB . VAL E . 83 ? -62.059 -70.609 3.682 0.00 0 E -ATOM 16391 C CG1 . VAL E . 83 ? -61.742 -70.153 5.093 0.00 0 E -ATOM 16392 C CG2 . VAL E . 83 ? -63.010 -69.613 3.040 0.00 0 E -ATOM 16393 N N . GLU E . 84 ? -58.712 -70.265 4.008 0.00 0 E -ATOM 16394 C CA . GLU E . 84 ? -57.501 -70.529 4.781 0.00 0 E -ATOM 16395 C C . GLU E . 84 ? -57.545 -69.860 6.146 0.00 0 E -ATOM 16396 O O . GLU E . 84 ? -58.448 -69.068 6.438 0.00 0 E -ATOM 16397 C CB . GLU E . 84 ? -56.283 -70.012 4.018 0.00 0 E -ATOM 16398 C CG . GLU E . 84 ? -55.996 -70.784 2.749 0.00 0 E -ATOM 16399 C CD . GLU E . 84 ? -55.198 -69.987 1.743 0.00 0 E -ATOM 16400 O OE1 . GLU E . 84 ? -54.070 -69.552 2.070 0.00 0 E -ATOM 16401 O OE2 . GLU E . 84 ? -55.700 -69.814 0.615 -1.48 0 E -ATOM 16402 N N . ALA E . 85 ? -56.549 -70.168 6.972 -1.93 0 E -ATOM 16403 C CA . ALA E . 85 ? -56.370 -69.511 8.262 0.00 0 E -ATOM 16404 C C . ALA E . 85 ? -56.117 -67.999 8.110 0.00 0 E -ATOM 16405 O O . ALA E . 85 ? -56.342 -67.233 9.047 0.00 0 E -ATOM 16406 C CB . ALA E . 85 ? -55.239 -70.179 9.031 0.00 0 E -ATOM 16407 N N . ALA E . 86 ? -55.659 -67.591 6.923 -1.09 0 E -ATOM 16408 C CA . ALA E . 86 ? -55.374 -66.188 6.593 0.00 0 E -ATOM 16409 C C . ALA E . 86 ? -56.634 -65.362 6.336 0.00 0 E -ATOM 16410 O O . ALA E . 86 ? -56.614 -64.139 6.480 0.00 0 E -ATOM 16411 C CB . ALA E . 86 ? -54.451 -66.100 5.389 0.00 0 E -ATOM 16412 N N . ASP E . 87 ? -57.728 -66.021 5.958 0.00 0 E -ATOM 16413 C CA . ASP E . 87 ? -58.959 -65.305 5.598 0.00 0 E -ATOM 16414 C C . ASP E . 87 ? -59.811 -64.941 6.823 0.00 0 E -ATOM 16415 O O . ASP E . 87 ? -60.802 -64.207 6.711 0.00 0 E -ATOM 16416 C CB . ASP E . 87 ? -59.781 -66.112 4.579 0.00 0 E -ATOM 16417 C CG . ASP E . 87 ? -58.931 -66.701 3.453 0.00 0 E -ATOM 16418 O OD1 . ASP E . 87 ? -57.916 -66.086 3.043 -1.07 0 E -ATOM 16419 O OD2 . ASP E . 87 ? -59.291 -67.794 2.969 0.00 0 E -ATOM 16420 N N . VAL E . 88 ? -59.415 -65.466 7.983 0.00 0 E -ATOM 16421 C CA . VAL E . 88 ? -60.052 -65.161 9.265 0.00 0 E -ATOM 16422 C C . VAL E . 88 ? -59.997 -63.653 9.529 0.00 0 E -ATOM 16423 O O . VAL E . 88 ? -58.990 -63.007 9.249 -1.07 0 E -ATOM 16424 C CB . VAL E . 88 ? -59.372 -65.934 10.424 0.00 0 E -ATOM 16425 C CG1 . VAL E . 88 ? -60.055 -65.642 11.750 0.00 0 E -ATOM 16426 C CG2 . VAL E . 88 ? -59.398 -67.430 10.149 0.00 0 E -ATOM 16427 N N . GLY E . 89 ? -61.082 -63.097 10.050 0.00 0 E -ATOM 16428 C CA . GLY E . 89 ? -61.135 -61.675 10.372 0.00 0 E -ATOM 16429 C C . GLY E . 89 ? -62.546 -61.152 10.280 0.00 0 E -ATOM 16430 O O . GLY E . 89 ? -63.496 -61.934 10.222 0.00 0 E -ATOM 16431 N N . ILE E . 90 ? -62.690 -59.830 10.283 0.00 0 E -ATOM 16432 C CA . ILE E . 90 ? -63.986 -59.199 10.010 0.00 0 E -ATOM 16433 C C . ILE E . 90 ? -63.942 -58.695 8.573 0.00 0 E -ATOM 16434 O O . ILE E . 90 ? -62.921 -58.134 8.147 0.00 0 E -ATOM 16435 C CB . ILE E . 90 ? -64.286 -58.025 10.971 0.00 0 E -ATOM 16436 C CG1 . ILE E . 90 ? -64.145 -58.463 12.434 0.00 0 E -ATOM 16437 C CG2 . ILE E . 90 ? -65.688 -57.491 10.734 0.00 0 E -ATOM 16438 C CD1 . ILE E . 90 ? -63.553 -57.404 13.343 0.00 0 E -ATOM 16439 N N . TYR E . 91 ? -65.021 -58.923 7.825 0.00 0 E -ATOM 16440 C CA . TYR E . 91 ? -65.166 -58.363 6.478 0.00 0 E -ATOM 16441 C C . TYR E . 91 ? -66.182 -57.246 6.527 0.00 0 E -ATOM 16442 O O . TYR E . 91 ? -67.319 -57.458 6.961 0.00 0 E -ATOM 16443 C CB . TYR E . 91 ? -65.578 -59.437 5.450 0.00 0 E -ATOM 16444 C CG . TYR E . 91 ? -64.503 -60.467 5.211 0.00 0 E -ATOM 16445 C CD1 . TYR E . 91 ? -64.420 -61.618 5.995 0.00 0 E -ATOM 16446 C CD2 . TYR E . 91 ? -63.544 -60.271 4.231 0.00 0 E -ATOM 16447 C CE1 . TYR E . 91 ? -63.416 -62.553 5.795 0.00 0 E -ATOM 16448 C CE2 . TYR E . 91 ? -62.539 -61.204 4.017 0.00 0 E -ATOM 16449 C CZ . TYR E . 91 ? -62.477 -62.335 4.800 0.00 0 E -ATOM 16450 O OH . TYR E . 91 ? -61.466 -63.233 4.580 0.00 0 E -ATOM 16451 N N . PHE E . 92 ? -65.757 -56.053 6.111 0.00 0 E -ATOM 16452 C CA . PHE E . 92 ? -66.610 -54.865 6.130 0.00 0 E -ATOM 16453 C C . PHE E . 92 ? -66.870 -54.465 4.718 0.00 0 E -ATOM 16454 O O . PHE E . 92 ? -65.945 -54.474 3.898 0.00 0 E -ATOM 16455 C CB . PHE E . 92 ? -65.910 -53.684 6.793 0.00 0 E -ATOM 16456 C CG . PHE E . 92 ? -65.715 -53.824 8.274 0.00 0 E -ATOM 16457 C CD1 . PHE E . 92 ? -66.759 -53.578 9.152 0.00 0 E -ATOM 16458 C CD2 . PHE E . 92 ? -64.467 -54.157 8.791 0.00 0 E -ATOM 16459 C CE1 . PHE E . 92 ? -66.571 -53.685 10.518 0.00 0 E -ATOM 16460 C CE2 . PHE E . 92 ? -64.267 -54.260 10.159 0.00 0 E -ATOM 16461 C CZ . PHE E . 92 ? -65.320 -54.025 11.024 0.00 0 E -ATOM 16462 N N . CYS E . 93 ? -68.114 -54.114 4.420 0.00 0 E -ATOM 16463 C CA . CYS E . 93 ? -68.412 -53.476 3.142 0.00 0 E -ATOM 16464 C C . CYS E . 93 ? -68.446 -51.970 3.369 0.00 0 E -ATOM 16465 O O . CYS E . 93 ? -68.696 -51.529 4.485 0.00 0 E -ATOM 16466 C CB . CYS E . 93 ? -69.711 -54.009 2.519 0.00 0 E -ATOM 16467 S SG . CYS E . 93 ? -71.250 -53.725 3.428 0.00 0 E -ATOM 16468 N N . LEU E . 94 ? -68.147 -51.194 2.329 0.00 0 E -ATOM 16469 C CA . LEU E . 94 ? -68.161 -49.722 2.390 0.00 0 E -ATOM 16470 C C . LEU E . 94 ? -68.722 -49.203 1.083 0.00 0 E -ATOM 16471 O O . LEU E . 94 ? -68.460 -49.792 0.030 0.00 0 E -ATOM 16472 C CB . LEU E . 94 ? -66.735 -49.180 2.606 0.00 0 E -ATOM 16473 C CG . LEU E . 94 ? -66.240 -47.713 2.526 0.00 0 E -ATOM 16474 C CD1 . LEU E . 94 ? -65.993 -47.239 1.099 0.00 0 E -ATOM 16475 C CD2 . LEU E . 94 ? -67.099 -46.717 3.288 0.00 0 E -ATOM 16476 N N . GLN E . 95 ? -69.504 -48.129 1.138 0.00 0 E -ATOM 16477 C CA . GLN E . 95 ? -69.967 -47.488 -0.092 0.00 0 E -ATOM 16478 C C . GLN E . 95 ? -69.166 -46.221 -0.329 0.00 0 E -ATOM 16479 O O . GLN E . 95 ? -68.829 -45.514 0.622 0.00 0 E -ATOM 16480 C CB . GLN E . 95 ? -71.464 -47.187 -0.055 0.00 0 E -ATOM 16481 C CG . GLN E . 95 ? -71.903 -46.202 1.022 0.00 0 E -ATOM 16482 C CD . GLN E . 95 ? -71.691 -44.739 0.662 0.00 0 E -ATOM 16483 O OE1 . GLN E . 95 ? -71.549 -44.367 -0.506 0.00 0 E -ATOM 16484 N NE2 . GLN E . 95 ? -71.675 -43.897 1.678 0.00 0 E -ATOM 16485 N N . HIS E . 96 ? -68.869 -45.928 -1.591 0.00 0 E -ATOM 16486 C CA . HIS E . 96 ? -68.049 -44.770 -1.913 0.00 0 E -ATOM 16487 C C . HIS E . 96 ? -68.718 -43.902 -2.948 0.00 0 E -ATOM 16488 O O . HIS E . 96 ? -68.087 -43.438 -3.902 0.00 0 E -ATOM 16489 C CB . HIS E . 96 ? -66.662 -45.237 -2.347 0.00 0 E -ATOM 16490 C CG . HIS E . 96 ? -65.642 -44.138 -2.445 0.00 0 E -ATOM 16491 N ND1 . HIS E . 96 ? -64.780 -44.049 -3.469 0.00 0 E -ATOM 16492 C CD2 . HIS E . 96 ? -65.365 -43.069 -1.603 0.00 0 E -ATOM 16493 C CE1 . HIS E . 96 ? -63.995 -42.973 -3.294 0.00 0 E -ATOM 16494 N NE2 . HIS E . 96 ? -64.358 -42.374 -2.153 0.00 0 E -ATOM 16495 N N . LEU E . 97 ? -70.012 -43.658 -2.754 0.00 0 E -ATOM 16496 C CA . LEU E . 97 ? -70.787 -42.878 -3.705 0.00 0 E -ATOM 16497 C C . LEU E . 97 ? -71.137 -41.464 -3.211 0.00 0 E -ATOM 16498 O O . LEU E . 97 ? -70.892 -40.482 -3.922 0.00 0 E -ATOM 16499 C CB . LEU E . 97 ? -72.049 -43.637 -4.125 0.00 0 E -ATOM 16500 C CG . LEU E . 97 ? -72.882 -42.936 -5.202 0.00 0 E -ATOM 16501 C CD1 . LEU E . 97 ? -72.112 -42.806 -6.506 0.00 0 E -ATOM 16502 C CD2 . LEU E . 97 ? -74.188 -43.663 -5.432 0.00 0 E -ATOM 16503 N N . GLU E . 98 ? -71.715 -41.353 -2.011 0.00 0 E -ATOM 16504 C CA . GLU E . 98 ? -72.086 -40.035 -1.479 0.00 0 E -ATOM 16505 C C . GLU E . 98 ? -71.794 -39.850 0.010 0.00 0 E -ATOM 16506 O O . GLU E . 98 ? -71.712 -40.810 0.751 0.00 0 E -ATOM 16507 C CB . GLU E . 98 ? -73.549 -39.694 -1.812 0.00 0 E -ATOM 16508 C CG . GLU E . 98 ? -74.595 -40.569 -1.135 0.00 0 E -ATOM 16509 C CD . GLU E . 98 ? -76.026 -40.173 -1.489 0.00 0 E -ATOM 16510 O OE1 . GLU E . 98 ? -76.805 -39.857 -0.556 0.00 0 E -ATOM 16511 O OE2 . GLU E . 98 ? -76.375 -40.180 -2.695 0.00 0 E -ATOM 16512 N N . TYR E . 99 ? -71.641 -38.600 0.430 -1.51 0 E -ATOM 16513 C CA . TYR E . 99 ? -71.333 -38.272 1.818 0.00 0 E -ATOM 16514 C C . TYR E . 99 ? -72.551 -38.419 2.731 0.00 0 E -ATOM 16515 O O . TYR E . 99 ? -73.673 -38.103 2.337 0.00 0 E -ATOM 16516 C CB . TYR E . 99 ? -70.762 -36.853 1.928 0.00 0 E -ATOM 16517 C CG . TYR E . 99 ? -69.537 -36.622 1.079 0.00 0 E -ATOM 16518 C CD1 . TYR E . 99 ? -68.339 -37.297 1.341 0.00 0 E -ATOM 16519 C CD2 . TYR E . 99 ? -69.570 -35.732 0.009 0.00 0 E -ATOM 16520 C CE1 . TYR E . 99 ? -67.220 -37.091 0.557 0.00 0 E -ATOM 16521 C CE2 . TYR E . 99 ? -68.448 -35.511 -0.776 0.00 0 E -ATOM 16522 C CZ . TYR E . 99 ? -67.282 -36.195 -0.503 0.00 0 E -ATOM 16523 O OH . TYR E . 99 ? -66.175 -35.986 -1.294 0.00 0 E -ATOM 16524 N N . PRO E . 100 ? -72.335 -38.938 3.949 0.00 0 E -ATOM 16525 C CA . PRO E . 100 ? -71.057 -39.494 4.412 0.00 0 E -ATOM 16526 C C . PRO E . 100 ? -70.821 -40.906 3.847 0.00 0 E -ATOM 16527 O O . PRO E . 100 ? -71.782 -41.600 3.488 0.00 0 E -ATOM 16528 C CB . PRO E . 100 ? -71.255 -39.563 5.922 0.00 0 E -ATOM 16529 C CG . PRO E . 100 ? -72.721 -39.823 6.077 0.00 0 E -ATOM 16530 C CD . PRO E . 100 ? -73.388 -39.040 4.977 0.00 0 E -ATOM 16531 N N . PHE E . 101 ? -69.561 -41.321 3.758 0.00 0 E -ATOM 16532 C CA . PHE E . 101 ? -69.255 -42.679 3.327 0.00 0 E -ATOM 16533 C C . PHE E . 101 ? -69.564 -43.609 4.478 0.00 0 E -ATOM 16534 O O . PHE E . 101 ? -69.382 -43.233 5.634 -3.21 0 E -ATOM 16535 C CB . PHE E . 101 ? -67.800 -42.819 2.886 0.00 0 E -ATOM 16536 C CG . PHE E . 101 ? -67.417 -41.906 1.761 0.00 0 E -ATOM 16537 C CD1 . PHE E . 101 ? -68.310 -41.615 0.742 0.00 0 E -ATOM 16538 C CD2 . PHE E . 101 ? -66.148 -41.353 1.705 0.00 0 E -ATOM 16539 C CE1 . PHE E . 101 ? -67.956 -40.770 -0.301 0.00 0 E -ATOM 16540 C CE2 . PHE E . 101 ? -65.779 -40.519 0.659 0.00 0 E -ATOM 16541 C CZ . PHE E . 101 ? -66.686 -40.224 -0.346 0.00 0 E -ATOM 16542 N N . THR E . 102 ? -70.049 -44.810 4.174 0.00 0 E -ATOM 16543 C CA . THR E . 102 ? -70.551 -45.668 5.226 0.00 0 E -ATOM 16544 C C . THR E . 102 ? -70.208 -47.147 5.110 0.00 0 E -ATOM 16545 O O . THR E . 102 ? -70.533 -47.809 4.118 0.00 0 E -ATOM 16546 C CB . THR E . 102 ? -72.056 -45.466 5.389 0.00 0 E -ATOM 16547 O OG1 . THR E . 102 ? -72.288 -44.078 5.640 -3.62 0 E -ATOM 16548 C CG2 . THR E . 102 ? -72.594 -46.292 6.576 0.00 0 E -ATOM 16549 N N . PHE E . 103 ? -69.551 -47.655 6.149 -1.09 0 E -ATOM 16550 C CA . PHE E . 103 ? -69.283 -49.066 6.277 0.00 0 E -ATOM 16551 C C . PHE E . 103 ? -70.501 -49.773 6.833 0.00 0 E -ATOM 16552 O O . PHE E . 103 ? -71.236 -49.206 7.633 -0.81 0 E -ATOM 16553 C CB . PHE E . 103 ? -68.114 -49.280 7.227 0.00 0 E -ATOM 16554 C CG . PHE E . 103 ? -66.859 -48.583 6.805 0.00 0 E -ATOM 16555 C CD1 . PHE E . 103 ? -65.956 -49.207 5.958 0.00 0 E -ATOM 16556 C CD2 . PHE E . 103 ? -66.580 -47.303 7.249 0.00 0 E -ATOM 16557 C CE1 . PHE E . 103 ? -64.795 -48.566 5.564 0.00 0 E -ATOM 16558 C CE2 . PHE E . 103 ? -65.418 -46.656 6.862 0.00 0 E -ATOM 16559 C CZ . PHE E . 103 ? -64.525 -47.287 6.015 0.00 0 E -ATOM 16560 N N . GLY E . 104 ? -70.715 -51.011 6.403 0.00 0 E -ATOM 16561 C CA . GLY E . 104 ? -71.644 -51.913 7.070 0.00 0 E -ATOM 16562 C C . GLY E . 104 ? -71.008 -52.394 8.360 0.00 0 E -ATOM 16563 O O . GLY E . 104 ? -69.813 -52.178 8.581 0.00 0 E -ATOM 16564 N N . ALA E . 105 ? -71.801 -53.047 9.209 -0.42 0 E -ATOM 16565 C CA . ALA E . 105 ? -71.341 -53.465 10.538 0.00 0 E -ATOM 16566 C C . ALA E . 105 ? -70.253 -54.560 10.528 0.00 0 E -ATOM 16567 O O . ALA E . 105 ? -69.568 -54.789 11.531 0.00 0 E -ATOM 16568 C CB . ALA E . 105 ? -72.522 -53.886 11.383 0.00 0 E -ATOM 16569 N N . GLY E . 106 ? -70.087 -55.228 9.395 0.00 0 E -ATOM 16570 C CA . GLY E . 106 ? -69.062 -56.253 9.292 0.00 0 E -ATOM 16571 C C . GLY E . 106 ? -69.553 -57.660 9.572 0.00 0 E -ATOM 16572 O O . GLY E . 106 ? -70.553 -57.855 10.260 0.00 0 E -ATOM 16573 N N . THR E . 107 ? -68.843 -58.636 9.015 0.00 0 E -ATOM 16574 C CA . THR E . 107 ? -69.108 -60.036 9.264 0.00 0 E -ATOM 16575 C C . THR E . 107 ? -67.805 -60.724 9.646 0.00 0 E -ATOM 16576 O O . THR E . 107 ? -66.848 -60.735 8.872 0.00 0 E -ATOM 16577 C CB . THR E . 107 ? -69.686 -60.722 8.020 0.00 0 E -ATOM 16578 O OG1 . THR E . 107 ? -70.969 -60.160 7.699 0.00 0 E -ATOM 16579 C CG2 . THR E . 107 ? -69.835 -62.206 8.277 0.00 0 E -ATOM 16580 N N . LYS E . 108 ? -67.767 -61.284 10.850 -1.09 0 E -ATOM 16581 C CA . LYS E . 108 ? -66.611 -62.035 11.320 0.00 0 E -ATOM 16582 C C . LYS E . 108 ? -66.562 -63.346 10.560 0.00 0 E -ATOM 16583 O O . LYS E . 108 ? -67.605 -63.903 10.216 0.00 0 E -ATOM 16584 C CB . LYS E . 108 ? -66.734 -62.296 12.822 0.00 0 E -ATOM 16585 C CG . LYS E . 108 ? -65.429 -62.605 13.543 0.00 0 E -ATOM 16586 C CD . LYS E . 108 ? -65.465 -62.077 14.972 0.00 0 E -ATOM 16587 C CE . LYS E . 108 ? -64.069 -61.703 15.448 0.00 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 16589 N N . LEU E . 109 ? -65.355 -63.822 10.273 0.00 0 E -ATOM 16590 C CA . LEU E . 109 ? -65.179 -65.106 9.613 0.00 0 E -ATOM 16591 C C . LEU E . 109 ? -64.338 -65.990 10.500 0.00 0 E -ATOM 16592 O O . LEU E . 109 ? -63.218 -65.635 10.889 -1.07 0 E -ATOM 16593 C CB . LEU E . 109 ? -64.503 -64.947 8.262 0.00 0 E -ATOM 16594 C CG . LEU E . 109 ? -64.509 -66.193 7.378 0.00 0 E -ATOM 16595 C CD1 . LEU E . 109 ? -65.540 -66.041 6.267 0.00 0 E -ATOM 16596 C CD2 . LEU E . 109 ? -63.134 -66.424 6.776 0.00 0 E -ATOM 16597 N N . GLU E . 110 ? -64.889 -67.148 10.821 0.00 0 E -ATOM 16598 C CA . GLU E . 110 ? -64.235 -68.067 11.724 0.00 0 E -ATOM 16599 C C . GLU E . 110 ? -64.067 -69.431 11.080 0.00 0 E -ATOM 16600 O O . GLU E . 110 ? -64.861 -69.826 10.222 0.00 0 E -ATOM 16601 C CB . GLU E . 110 ? -65.063 -68.205 12.997 0.00 0 E -ATOM 16602 C CG . GLU E . 110 ? -65.166 -66.931 13.819 0.00 0 E -ATOM 16603 C CD . GLU E . 110 ? -66.488 -66.822 14.555 0.00 0 E -ATOM 16604 O OE1 . GLU E . 110 ? -66.667 -65.826 15.287 -1.07 0 E -ATOM 16605 O OE2 . GLU E . 110 ? -67.348 -67.725 14.390 -2.14 0 E -ATOM 16606 N N . LEU E . 111 ? -63.034 -70.143 11.516 0.00 0 E -ATOM 16607 C CA . LEU E . 111 ? -62.850 -71.534 11.173 0.00 0 E -ATOM 16608 C C . LEU E . 111 ? -63.805 -72.406 11.985 0.00 0 E -ATOM 16609 O O . LEU E . 111 ? -63.924 -72.227 13.202 0.00 0 E -ATOM 16610 C CB . LEU E . 111 ? -61.404 -71.955 11.438 0.00 0 E -ATOM 16611 C CG . LEU E . 111 ? -60.299 -71.185 10.709 0.00 0 E -ATOM 16612 C CD1 . LEU E . 111 ? -58.938 -71.813 10.998 0.00 0 E -ATOM 16613 C CD2 . LEU E . 111 ? -60.563 -71.102 9.205 0.00 0 E -ATOM 16614 N N . LYS E . 112 ? -64.500 -73.325 11.309 0.00 0 E -ATOM 16615 C CA . LYS E . 112 ? -65.249 -74.392 11.986 0.00 0 E -ATOM 16616 C C . LYS E . 112 ? -64.337 -75.549 12.404 0.00 0 E -ATOM 16617 O O . LYS E . 112 ? -63.253 -75.739 11.863 -1.48 0 E -ATOM 16618 C CB . LYS E . 112 ? -66.404 -74.907 11.119 0.00 0 E -ATOM 16619 C CG . LYS E . 112 ? -67.377 -75.834 11.850 0.00 0 E -ATOM 16620 C CD . LYS E . 112 ? -68.583 -76.190 10.994 0.00 0 E -ATOM 16621 C CE . LYS E . 112 ? -69.412 -74.961 10.636 0.00 0 E -ATOM 16622 N NZ . LYS E . 112 ? -70.675 -75.335 9.940 0.00 0 E -ATOM 16623 N N . ARG E . 113 ? -64.803 -76.338 13.361 0.00 0 E -ATOM 16624 C CA . ARG E . 113 ? -63.985 -77.369 13.975 0.00 0 E -ATOM 16625 C C . ARG E . 113 ? -64.882 -78.404 14.639 0.00 0 E -ATOM 16626 O O . ARG E . 113 ? -66.078 -78.166 14.838 -2.55 0 E -ATOM 16627 C CB . ARG E . 113 ? -63.089 -76.704 15.010 0.00 0 E -ATOM 16628 C CG . ARG E . 113 ? -62.395 -77.642 15.956 0.00 0 E -ATOM 16629 C CD . ARG E . 113 ? -61.943 -76.881 17.185 0.00 0 E -ATOM 16630 N NE . ARG E . 113 ? -60.762 -77.511 17.753 0.00 0 E -ATOM 16631 C CZ . ARG E . 113 ? -60.763 -78.681 18.381 0.00 0 E -ATOM 16632 N NH1 . ARG E . 113 ? -61.896 -79.354 18.541 0.00 0 E -ATOM 16633 N NH2 . ARG E . 113 ? -59.624 -79.173 18.856 -3.45 0 E -ATOM 16634 N N . ALA E . 114 ? -64.310 -79.558 14.971 0.00 0 E -ATOM 16635 C CA . ALA E . 114 ? -65.020 -80.537 15.790 0.00 0 E -ATOM 16636 C C . ALA E . 114 ? -65.242 -79.900 17.152 0.00 0 E -ATOM 16637 O O . ALA E . 114 ? -64.363 -79.193 17.656 0.00 0 E -ATOM 16638 C CB . ALA E . 114 ? -64.212 -81.819 15.923 0.00 0 E -ATOM 16639 N N . ASP E . 115 ? -66.417 -80.131 17.736 0.00 0 E -ATOM 16640 C CA . ASP E . 115 ? -66.721 -79.616 19.073 0.00 0 E -ATOM 16641 C C . ASP E . 115 ? -65.653 -79.942 20.107 0.00 0 E -ATOM 16642 O O . ASP E . 115 ? -64.924 -80.942 19.985 0.00 0 E -ATOM 16643 C CB . ASP E . 115 ? -68.076 -80.110 19.561 0.00 0 E -ATOM 16644 C CG . ASP E . 115 ? -69.220 -79.319 18.977 0.00 0 E -ATOM 16645 O OD1 . ASP E . 115 ? -68.979 -78.431 18.129 0.00 0 E -ATOM 16646 O OD2 . ASP E . 115 ? -70.371 -79.592 19.365 -0.14 0 E -ATOM 16647 N N . ALA E . 116 ? -65.556 -79.065 21.105 0.00 0 E -ATOM 16648 C CA . ALA E . 116 ? -64.665 -79.251 22.240 0.00 0 E -ATOM 16649 C C . ALA E . 116 ? -65.356 -78.732 23.491 0.00 0 E -ATOM 16650 O O . ALA E . 116 ? -66.072 -77.727 23.449 0.00 0 E -ATOM 16651 C CB . ALA E . 116 ? -63.341 -78.536 22.016 0.00 0 E -ATOM 16652 N N . ALA E . 117 ? -65.155 -79.433 24.599 0.00 0 E -ATOM 16653 C CA . ALA E . 117 ? -65.758 -79.041 25.852 0.00 0 E -ATOM 16654 C C . ALA E . 117 ? -64.811 -78.113 26.608 0.00 0 E -ATOM 16655 O O . ALA E . 117 ? -63.600 -78.330 26.596 0.00 0 E -ATOM 16656 C CB . ALA E . 117 ? -66.099 -80.271 26.678 0.00 0 E -ATOM 16657 N N . PRO E . 118 ? -65.355 -77.063 27.255 0.00 0 E -ATOM 16658 C CA . PRO E . 118 ? -64.516 -76.199 28.074 0.00 0 E -ATOM 16659 C C . PRO E . 118 ? -63.911 -76.979 29.212 0.00 0 E -ATOM 16660 O O . PRO E . 118 ? -64.605 -77.744 29.868 0.00 0 E -ATOM 16661 C CB . PRO E . 118 ? -65.494 -75.155 28.626 0.00 0 E -ATOM 16662 C CG . PRO E . 118 ? -66.848 -75.720 28.422 0.00 0 E -ATOM 16663 C CD . PRO E . 118 ? -66.753 -76.606 27.223 0.00 0 E -ATOM 16664 N N . THR E . 119 ? -62.618 -76.812 29.426 0.00 0 E -ATOM 16665 C CA . THR E . 119 ? -62.002 -77.367 30.608 0.00 0 E -ATOM 16666 C C . THR E . 119 ? -62.017 -76.274 31.664 0.00 0 E -ATOM 16667 O O . THR E . 119 ? -61.217 -75.329 31.637 0.00 0 E -ATOM 16668 C CB . THR E . 119 ? -60.597 -77.926 30.326 0.00 0 E -ATOM 16669 O OG1 . THR E . 119 ? -59.931 -77.087 29.378 -3.21 0 E -ATOM 16670 C CG2 . THR E . 119 ? -60.703 -79.320 29.716 0.00 0 E -ATOM 16671 N N . VAL E . 120 ? -62.977 -76.402 32.576 -2.19 0 E -ATOM 16672 C CA . VAL E . 120 ? -63.247 -75.407 33.611 0.00 0 E -ATOM 16673 C C . VAL E . 120 ? -62.397 -75.594 34.862 0.00 0 E -ATOM 16674 O O . VAL E . 120 ? -62.165 -76.724 35.313 -6.43 0 E -ATOM 16675 C CB . VAL E . 120 ? -64.709 -75.446 34.034 0.00 0 E -ATOM 16676 C CG1 . VAL E . 120 ? -64.999 -74.294 34.975 0.00 0 E -ATOM 16677 C CG2 . VAL E . 120 ? -65.618 -75.413 32.807 0.00 0 E -ATOM 16678 N N . SER E . 121 ? -61.992 -74.461 35.436 0.00 0 E -ATOM 16679 C CA . SER E . 121 ? -60.976 -74.389 36.474 0.00 0 E -ATOM 16680 C C . SER E . 121 ? -61.179 -73.105 37.312 0.00 0 E -ATOM 16681 O O . SER E . 121 ? -61.310 -72.016 36.754 0.00 0 E -ATOM 16682 C CB . SER E . 121 ? -59.615 -74.402 35.787 0.00 0 E -ATOM 16683 O OG . SER E . 121 ? -58.590 -74.644 36.717 -6.43 0 E -ATOM 16684 N N . ILE E . 122 ? -61.221 -73.231 38.640 -1.09 0 E -ATOM 16685 C CA . ILE E . 122 ? -61.645 -72.124 39.535 0.00 0 E -ATOM 16686 C C . ILE E . 122 ? -60.630 -71.847 40.633 0.00 0 E -ATOM 16687 O O . ILE E . 122 ? -60.046 -72.764 41.178 -4.29 0 E -ATOM 16688 C CB . ILE E . 122 ? -63.030 -72.392 40.173 0.00 0 E -ATOM 16689 C CG1 . ILE E . 122 ? -63.606 -71.116 40.795 0.00 0 E -ATOM 16690 C CG2 . ILE E . 122 ? -62.947 -73.514 41.196 0.00 0 E -ATOM 16691 C CD1 . ILE E . 122 ? -65.048 -71.233 41.254 0.00 0 E -ATOM 16692 N N . PHE E . 123 ? -60.427 -70.578 40.959 0.00 0 E -ATOM 16693 C CA . PHE E . 123 ? -59.300 -70.187 41.802 0.00 0 E -ATOM 16694 C C . PHE E . 123 ? -59.687 -69.250 42.933 0.00 0 E -ATOM 16695 O O . PHE E . 123 ? -60.320 -68.213 42.714 0.00 0 E -ATOM 16696 C CB . PHE E . 123 ? -58.192 -69.561 40.953 0.00 0 E -ATOM 16697 C CG . PHE E . 123 ? -57.599 -70.504 39.945 0.00 0 E -ATOM 16698 C CD1 . PHE E . 123 ? -58.212 -70.701 38.712 0.00 0 E -ATOM 16699 C CD2 . PHE E . 123 ? -56.428 -71.198 40.232 0.00 0 E -ATOM 16700 C CE1 . PHE E . 123 ? -57.673 -71.581 37.794 0.00 0 E -ATOM 16701 C CE2 . PHE E . 123 ? -55.876 -72.070 39.312 0.00 0 E -ATOM 16702 C CZ . PHE E . 123 ? -56.501 -72.264 38.091 0.00 0 E -ATOM 16703 N N . PRO E . 124 ? -59.301 -69.618 44.159 0.00 0 E -ATOM 16704 C CA . PRO E . 124 ? -59.611 -68.798 45.320 0.00 0 E -ATOM 16705 C C . PRO E . 124 ? -58.715 -67.563 45.371 0.00 0 E -ATOM 16706 O O . PRO E . 124 ? -57.617 -67.583 44.810 0.00 0 E -ATOM 16707 C CB . PRO E . 124 ? -59.279 -69.722 46.490 0.00 0 E -ATOM 16708 C CG . PRO E . 124 ? -58.197 -70.602 45.968 0.00 0 E -ATOM 16709 C CD . PRO E . 124 ? -58.520 -70.816 44.516 0.00 0 E -ATOM 16710 N N . PRO E . 125 ? -59.165 -66.503 46.062 0.00 0 E -ATOM 16711 C CA . PRO E . 125 ? -58.312 -65.340 46.280 0.00 0 E -ATOM 16712 C C . PRO E . 125 ? -56.956 -65.742 46.861 0.00 0 E -ATOM 16713 O O . PRO E . 125 ? -56.861 -66.740 47.566 0.00 0 E -ATOM 16714 C CB . PRO E . 125 ? -59.092 -64.527 47.312 0.00 0 E -ATOM 16715 C CG . PRO E . 125 ? -60.509 -64.943 47.150 0.00 0 E -ATOM 16716 C CD . PRO E . 125 ? -60.476 -66.373 46.727 0.00 0 E -ATOM 16717 N N . SER E . 126 ? -55.917 -64.979 46.555 0.00 0 E -ATOM 16718 C CA . SER E . 126 ? -54.621 -65.185 47.181 0.00 0 E -ATOM 16719 C C . SER E . 126 ? -54.603 -64.474 48.528 0.00 0 E -ATOM 16720 O O . SER E . 126 ? -55.400 -63.554 48.766 0.00 0 E -ATOM 16721 C CB . SER E . 126 ? -53.507 -64.640 46.290 0.00 0 E -ATOM 16722 O OG . SER E . 126 ? -53.735 -63.275 45.964 0.00 0 E -ATOM 16723 N N . SER E . 127 ? -53.694 -64.894 49.403 -1.93 0 E -ATOM 16724 C CA . SER E . 127 ? -53.553 -64.258 50.701 0.00 0 E -ATOM 16725 C C . SER E . 127 ? -53.022 -62.850 50.519 0.00 0 E -ATOM 16726 O O . SER E . 127 ? -53.437 -61.940 51.234 -1.07 0 E -ATOM 16727 C CB . SER E . 127 ? -52.625 -65.056 51.612 0.00 0 E -ATOM 16728 O OG . SER E . 127 ? -51.272 -64.834 51.262 0.00 0 E -ATOM 16729 N N . GLU E . 128 ? -52.105 -62.674 49.567 -1.09 0 E -ATOM 16730 C CA . GLU E . 128 ? -51.584 -61.345 49.246 0.00 0 E -ATOM 16731 C C . GLU E . 128 ? -52.716 -60.365 48.905 0.00 0 E -ATOM 16732 O O . GLU E . 128 ? -52.803 -59.292 49.503 0.00 0 E -ATOM 16733 C CB . GLU E . 128 ? -50.560 -61.409 48.112 0.00 0 E -ATOM 16734 C CG . GLU E . 128 ? -49.962 -60.054 47.740 0.00 0 E -ATOM 16735 C CD . GLU E . 128 ? -49.022 -60.122 46.542 0.00 0 E -ATOM 16736 O OE1 . GLU E . 128 ? -48.533 -59.052 46.105 0.00 0 E -ATOM 16737 O OE2 . GLU E . 128 ? -48.769 -61.241 46.037 -2.14 0 E -ATOM 16738 N N . GLN E . 129 ? -53.585 -60.740 47.967 0.00 0 E -ATOM 16739 C CA . GLN E . 129 ? -54.758 -59.926 47.661 0.00 0 E -ATOM 16740 C C . GLN E . 129 ? -55.633 -59.685 48.888 0.00 0 E -ATOM 16741 O O . GLN E . 129 ? -56.054 -58.553 49.129 0.00 0 E -ATOM 16742 C CB . GLN E . 129 ? -55.601 -60.545 46.546 0.00 0 E -ATOM 16743 C CG . GLN E . 129 ? -56.599 -59.568 45.931 0.00 0 E -ATOM 16744 C CD . GLN E . 129 ? -57.675 -60.258 45.121 0.00 0 E -ATOM 16745 O OE1 . GLN E . 129 ? -58.775 -59.732 44.963 -3.21 0 E -ATOM 16746 N NE2 . GLN E . 129 ? -57.369 -61.448 44.611 0.00 0 E -ATOM 16747 N N . LEU E . 130 ? -55.918 -60.742 49.648 0.00 0 E -ATOM 16748 C CA . LEU E . 130 ? -56.674 -60.600 50.890 0.00 0 E -ATOM 16749 C C . LEU E . 130 ? -56.024 -59.566 51.828 0.00 0 E -ATOM 16750 O O . LEU E . 130 ? -56.712 -58.746 52.432 0.00 0 E -ATOM 16751 C CB . LEU E . 130 ? -56.853 -61.956 51.588 0.00 0 E -ATOM 16752 C CG . LEU E . 130 ? -57.760 -63.005 50.926 0.00 0 E -ATOM 16753 C CD1 . LEU E . 130 ? -57.547 -64.362 51.569 0.00 0 E -ATOM 16754 C CD2 . LEU E . 130 ? -59.241 -62.631 50.945 0.00 0 E -ATOM 16755 N N . THR E . 131 ? -54.699 -59.584 51.918 -1.09 0 E -ATOM 16756 C CA . THR E . 131 ? -53.978 -58.607 52.731 0.00 0 E -ATOM 16757 C C . THR E . 131 ? -54.350 -57.187 52.320 0.00 0 E -ATOM 16758 O O . THR E . 131 ? -54.500 -56.309 53.168 -4.02 0 E -ATOM 16759 C CB . THR E . 131 ? -52.451 -58.828 52.657 0.00 0 E -ATOM 16760 O OG1 . THR E . 131 ? -52.118 -60.059 53.319 -1.88 0 E -ATOM 16761 C CG2 . THR E . 131 ? -51.684 -57.679 53.313 0.00 0 E -ATOM 16762 N N . SER E . 132 ? -54.527 -56.981 51.019 0.00 0 E -ATOM 16763 C CA . SER E . 132 ? -54.882 -55.673 50.483 0.00 0 E -ATOM 16764 C C . SER E . 132 ? -56.366 -55.361 50.656 0.00 0 E -ATOM 16765 O O . SER E . 132 ? -56.792 -54.227 50.443 0.00 0 E -ATOM 16766 C CB . SER E . 132 ? -54.478 -55.561 49.010 0.00 0 E -ATOM 16767 O OG . SER E . 132 ? -55.501 -56.039 48.159 -0.14 0 E -ATOM 16768 N N . GLY E . 133 ? -57.155 -56.360 51.033 0.00 0 E -ATOM 16769 C CA . GLY E . 133 ? -58.562 -56.124 51.358 0.00 0 E -ATOM 16770 C C . GLY E . 133 ? -59.552 -56.501 50.275 0.00 0 E -ATOM 16771 O O . GLY E . 133 ? -60.751 -56.259 50.416 -2.69 0 E -ATOM 16772 N N . GLY E . 134 ? -59.053 -57.109 49.199 0.00 0 E -ATOM 16773 C CA . GLY E . 134 ? -59.904 -57.556 48.100 0.00 0 E -ATOM 16774 C C . GLY E . 134 ? -60.024 -59.065 48.019 0.00 0 E -ATOM 16775 O O . GLY E . 134 ? -59.197 -59.802 48.581 0.00 0 E -ATOM 16776 N N . ALA E . 135 ? -61.060 -59.524 47.318 0.00 0 E -ATOM 16777 C CA . ALA E . 135 ? -61.244 -60.944 47.064 0.00 0 E -ATOM 16778 C C . ALA E . 135 ? -61.636 -61.203 45.619 0.00 0 E -ATOM 16779 O O . ALA E . 135 ? -62.722 -60.816 45.163 0.00 0 E -ATOM 16780 C CB . ALA E . 135 ? -62.282 -61.523 48.004 0.00 0 E -ATOM 16781 N N . SER E . 136 ? -60.745 -61.863 44.891 0.00 0 E -ATOM 16782 C CA . SER E . 136 ? -61.068 -62.248 43.533 0.00 0 E -ATOM 16783 C C . SER E . 136 ? -61.078 -63.740 43.409 0.00 0 E -ATOM 16784 O O . SER E . 136 ? -60.093 -64.403 43.720 0.00 0 E -ATOM 16785 C CB . SER E . 136 ? -60.102 -61.629 42.523 0.00 0 E -ATOM 16786 O OG . SER E . 136 ? -60.590 -60.378 42.065 0.00 0 E -ATOM 16787 N N . VAL E . 137 ? -62.215 -64.260 42.972 0.00 0 E -ATOM 16788 C CA . VAL E . 137 ? -62.323 -65.648 42.547 0.00 0 E -ATOM 16789 C C . VAL E . 137 ? -62.299 -65.681 41.012 0.00 0 E -ATOM 16790 O O . VAL E . 137 ? -63.059 -64.966 40.349 0.00 0 E -ATOM 16791 C CB . VAL E . 137 ? -63.592 -66.328 43.112 0.00 0 E -ATOM 16792 C CG1 . VAL E . 137 ? -63.652 -67.794 42.695 0.00 0 E -ATOM 16793 C CG2 . VAL E . 137 ? -63.614 -66.217 44.628 0.00 0 E -ATOM 16794 N N . VAL E . 138 ? -61.409 -66.498 40.460 0.00 0 E -ATOM 16795 C CA . VAL E . 138 ? -61.190 -66.547 39.018 0.00 0 E -ATOM 16796 C C . VAL E . 138 ? -61.628 -67.894 38.474 0.00 0 E -ATOM 16797 O O . VAL E . 138 ? -61.460 -68.912 39.131 0.00 0 E -ATOM 16798 C CB . VAL E . 138 ? -59.707 -66.278 38.664 0.00 0 E -ATOM 16799 C CG1 . VAL E . 138 ? -59.443 -66.491 37.180 0.00 0 E -ATOM 16800 C CG2 . VAL E . 138 ? -59.318 -64.862 39.072 0.00 0 E -ATOM 16801 N N . CYS E . 139 ? -62.184 -67.887 37.270 0.00 0 E -ATOM 16802 C CA . CYS E . 139 ? -62.745 -69.087 36.662 0.00 0 E -ATOM 16803 C C . CYS E . 139 ? -62.365 -69.119 35.184 0.00 0 E -ATOM 16804 O O . CYS E . 139 ? -62.958 -68.414 34.366 0.00 0 E -ATOM 16805 C CB . CYS E . 139 ? -64.263 -69.072 36.843 0.00 0 E -ATOM 16806 S SG . CYS E . 139 ? -65.201 -70.478 36.214 0.00 0 E -ATOM 16807 N N . PHE E . 140 ? -61.352 -69.914 34.851 0.00 0 E -ATOM 16808 C CA . PHE E . 140 ? -60.976 -70.135 33.451 0.00 0 E -ATOM 16809 C C . PHE E . 140 ? -61.837 -71.226 32.812 0.00 0 E -ATOM 16810 O O . PHE E . 140 ? -62.009 -72.304 33.380 0.00 0 E -ATOM 16811 C CB . PHE E . 140 ? -59.504 -70.533 33.337 0.00 0 E -ATOM 16812 C CG . PHE E . 140 ? -58.543 -69.507 33.868 0.00 0 E -ATOM 16813 C CD1 . PHE E . 140 ? -58.558 -68.198 33.396 0.00 0 E -ATOM 16814 C CD2 . PHE E . 140 ? -57.595 -69.859 34.827 0.00 0 E -ATOM 16815 C CE1 . PHE E . 140 ? -57.660 -67.257 33.890 0.00 0 E -ATOM 16816 C CE2 . PHE E . 140 ? -56.691 -68.925 35.319 0.00 0 E -ATOM 16817 C CZ . PHE E . 140 ? -56.725 -67.623 34.851 0.00 0 E -ATOM 16818 N N . LEU E . 141 ? -62.396 -70.937 31.645 0.00 0 E -ATOM 16819 C CA . LEU E . 141 ? -62.965 -71.979 30.791 0.00 0 E -ATOM 16820 C C . LEU E . 141 ? -62.170 -71.967 29.482 0.00 0 E -ATOM 16821 O O . LEU E . 141 ? -62.347 -71.074 28.653 0.00 0 E -ATOM 16822 C CB . LEU E . 141 ? -64.452 -71.736 30.533 0.00 0 E -ATOM 16823 C CG . LEU E . 141 ? -65.272 -70.978 31.581 0.00 0 E -ATOM 16824 C CD1 . LEU E . 141 ? -66.504 -70.388 30.931 0.00 0 E -ATOM 16825 C CD2 . LEU E . 141 ? -65.720 -71.859 32.722 0.00 0 E -ATOM 16826 N N . ASN E . 142 ? -61.279 -72.946 29.318 0.00 0 E -ATOM 16827 C CA . ASN E . 142 ? -60.323 -72.961 28.195 0.00 0 E -ATOM 16828 C C . ASN E . 142 ? -60.659 -73.957 27.094 0.00 0 E -ATOM 16829 O O . ASN E . 142 ? -61.281 -74.986 27.352 0.00 0 E -ATOM 16830 C CB . ASN E . 142 ? -58.894 -73.212 28.699 0.00 0 E -ATOM 16831 C CG . ASN E . 142 ? -58.449 -72.180 29.716 0.00 0 E -ATOM 16832 O OD1 . ASN E . 142 ? -59.272 -71.468 30.277 0.00 0 E -ATOM 16833 N ND2 . ASN E . 142 ? -57.154 -72.090 29.956 -1.09 0 E -ATOM 16834 N N . ASN E . 143 ? -60.255 -73.619 25.870 0.00 0 E -ATOM 16835 C CA . ASN E . 143 ? -60.211 -74.550 24.729 0.00 0 E -ATOM 16836 C C . ASN E . 143 ? -61.526 -75.235 24.367 0.00 0 E -ATOM 16837 O O . ASN E . 143 ? -61.615 -76.458 24.320 0.00 0 E -ATOM 16838 C CB . ASN E . 143 ? -59.079 -75.563 24.917 0.00 0 E -ATOM 16839 C CG . ASN E . 143 ? -57.738 -74.890 25.153 0.00 0 E -ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E -ATOM 16841 N ND2 . ASN E . 143 ? -57.095 -74.460 24.075 -2.61 0 E -ATOM 16842 N N . PHE E . 144 ? -62.543 -74.434 24.092 0.00 0 E -ATOM 16843 C CA . PHE E . 144 ? -63.847 -74.956 23.709 0.00 0 E -ATOM 16844 C C . PHE E . 144 ? -64.292 -74.433 22.345 0.00 0 E -ATOM 16845 O O . PHE E . 144 ? -63.851 -73.382 21.888 0.00 0 E -ATOM 16846 C CB . PHE E . 144 ? -64.898 -74.626 24.786 0.00 0 E -ATOM 16847 C CG . PHE E . 144 ? -65.055 -73.154 25.065 0.00 0 E -ATOM 16848 C CD1 . PHE E . 144 ? -66.001 -72.398 24.375 0.00 0 E -ATOM 16849 C CD2 . PHE E . 144 ? -64.265 -72.525 26.015 0.00 0 E -ATOM 16850 C CE1 . PHE E . 144 ? -66.141 -71.035 24.616 0.00 0 E -ATOM 16851 C CE2 . PHE E . 144 ? -64.405 -71.165 26.269 0.00 0 E -ATOM 16852 C CZ . PHE E . 144 ? -65.345 -70.420 25.569 0.00 0 E -ATOM 16853 N N . TYR E . 145 ? -65.156 -75.195 21.697 0.00 0 E -ATOM 16854 C CA . TYR E . 145 ? -65.799 -74.803 20.459 0.00 0 E -ATOM 16855 C C . TYR E . 145 ? -67.170 -75.469 20.575 0.00 0 E -ATOM 16856 O O . TYR E . 145 ? -67.273 -76.535 21.189 0.00 0 E -ATOM 16857 C CB . TYR E . 145 ? -65.016 -75.301 19.216 0.00 0 E -ATOM 16858 C CG . TYR E . 145 ? -65.647 -74.809 17.926 0.00 0 E -ATOM 16859 C CD1 . TYR E . 145 ? -65.205 -73.630 17.311 0.00 0 E -ATOM 16860 C CD2 . TYR E . 145 ? -66.735 -75.489 17.350 0.00 0 E -ATOM 16861 C CE1 . TYR E . 145 ? -65.813 -73.150 16.158 0.00 0 E -ATOM 16862 C CE2 . TYR E . 145 ? -67.353 -75.012 16.205 0.00 0 E -ATOM 16863 C CZ . TYR E . 145 ? -66.890 -73.844 15.611 0.00 0 E -ATOM 16864 O OH . TYR E . 145 ? -67.510 -73.375 14.472 -4.29 0 E -ATOM 16865 N N . PRO E . 146 ? -68.239 -74.834 20.057 0.00 0 E -ATOM 16866 C CA . PRO E . 146 ? -68.321 -73.517 19.434 0.00 0 E -ATOM 16867 C C . PRO E . 146 ? -68.052 -72.341 20.376 0.00 0 E -ATOM 16868 O O . PRO E . 146 ? -67.768 -72.521 21.569 0.00 0 E -ATOM 16869 C CB . PRO E . 146 ? -69.768 -73.462 18.914 0.00 0 E -ATOM 16870 C CG . PRO E . 146 ? -70.515 -74.407 19.786 0.00 0 E -ATOM 16871 C CD . PRO E . 146 ? -69.547 -75.518 20.048 0.00 0 E -ATOM 16872 N N . LYS E . 147 ? -68.136 -71.150 19.785 -1.09 0 E -ATOM 16873 C CA . LYS E . 147 ? -67.975 -69.849 20.423 0.00 0 E -ATOM 16874 C C . LYS E . 147 ? -68.817 -69.707 21.704 0.00 0 E -ATOM 16875 O O . LYS E . 147 ? -68.286 -69.566 22.807 -6.43 0 E -ATOM 16876 C CB . LYS E . 147 ? -68.429 -68.805 19.397 0.00 0 E -ATOM 16877 C CG . LYS E . 147 ? -67.712 -67.473 19.412 0.00 0 E -ATOM 16878 C CD . LYS E . 147 ? -68.262 -66.585 18.306 0.00 0 E -ATOM 16879 C CE . LYS E . 147 ? -67.534 -65.257 18.287 0.00 0 E -ATOM 16880 N NZ . LYS E . 147 ? -68.067 -64.395 17.199 -2.77 0 E -ATOM 16881 N N . ASP E . 148 ? -70.135 -69.772 21.535 0.00 0 E -ATOM 16882 C CA . ASP E . 148 ? -71.086 -69.425 22.575 0.00 0 E -ATOM 16883 C C . ASP E . 148 ? -70.923 -70.210 23.850 0.00 0 E -ATOM 16884 O O . ASP E . 148 ? -70.748 -71.428 23.835 -3.21 0 E -ATOM 16885 C CB . ASP E . 148 ? -72.505 -69.560 22.045 0.00 0 E -ATOM 16886 C CG . ASP E . 148 ? -72.748 -68.661 20.856 0.00 0 E -ATOM 16887 O OD1 . ASP E . 148 ? -72.665 -67.423 21.024 -0.95 0 E -ATOM 16888 O OD2 . ASP E . 148 ? -72.989 -69.189 19.748 0.00 0 E -ATOM 16889 N N . ILE E . 149 ? -70.978 -69.488 24.960 -2.19 0 E -ATOM 16890 C CA . ILE E . 149 ? -70.866 -70.081 26.276 0.00 0 E -ATOM 16891 C C . ILE E . 149 ? -71.639 -69.197 27.241 0.00 0 E -ATOM 16892 O O . ILE E . 149 ? -71.977 -68.072 26.900 -2.69 0 E -ATOM 16893 C CB . ILE E . 149 ? -69.382 -70.263 26.678 0.00 0 E -ATOM 16894 C CG1 . ILE E . 149 ? -69.252 -71.245 27.854 0.00 0 E -ATOM 16895 C CG2 . ILE E . 149 ? -68.691 -68.909 26.890 0.00 0 E -ATOM 16896 C CD1 . ILE E . 149 ? -67.916 -71.952 27.918 0.00 0 E -ATOM 16897 N N . ASN E . 150 ? -71.937 -69.717 28.427 0.00 0 E -ATOM 16898 C CA . ASN E . 150 ? -72.700 -68.981 29.429 0.00 0 E -ATOM 16899 C C . ASN E . 150 ? -72.219 -69.298 30.834 0.00 0 E -ATOM 16900 O O . ASN E . 150 ? -72.148 -70.467 31.220 0.00 0 E -ATOM 16901 C CB . ASN E . 150 ? -74.184 -69.314 29.303 0.00 0 E -ATOM 16902 C CG . ASN E . 150 ? -75.073 -68.122 29.581 0.00 0 E -ATOM 16903 O OD1 . ASN E . 150 ? -75.211 -67.230 28.738 0.00 0 E -ATOM 16904 N ND2 . ASN E . 150 ? -75.692 -68.102 30.759 -3.45 0 E -ATOM 16905 N N . VAL E . 151 ? -71.884 -68.260 31.596 -0.84 0 E -ATOM 16906 C CA . VAL E . 151 ? -71.424 -68.449 32.977 0.00 0 E -ATOM 16907 C C . VAL E . 151 ? -72.416 -67.931 34.022 0.00 0 E -ATOM 16908 O O . VAL E . 151 ? -72.951 -66.820 33.911 0.00 0 E -ATOM 16909 C CB . VAL E . 151 ? -70.030 -67.847 33.214 0.00 0 E -ATOM 16910 C CG1 . VAL E . 151 ? -69.469 -68.313 34.544 0.00 0 E -ATOM 16911 C CG2 . VAL E . 151 ? -69.088 -68.265 32.104 0.00 0 E -ATOM 16912 N N . LYS E . 152 ? -72.684 -68.775 35.012 0.00 0 E -ATOM 16913 C CA . LYS E . 152 ? -73.462 -68.401 36.175 0.00 0 E -ATOM 16914 C C . LYS E . 152 ? -72.500 -68.406 37.329 0.00 0 E -ATOM 16915 O O . LYS E . 152 ? -71.686 -69.326 37.465 0.00 0 E -ATOM 16916 C CB . LYS E . 152 ? -74.540 -69.441 36.470 0.00 0 E -ATOM 16917 C CG . LYS E . 152 ? -75.951 -69.092 36.027 0.00 0 E -ATOM 16918 C CD . LYS E . 152 ? -76.958 -69.791 36.934 0.00 0 E -ATOM 16919 C CE . LYS E . 152 ? -78.131 -70.375 36.162 0.00 0 E -ATOM 16920 N NZ . LYS E . 152 ? -78.872 -69.373 35.347 -9.84 0 E -ATOM 16921 N N . TRP E . 153 ? -72.585 -67.388 38.171 -4.37 0 E -ATOM 16922 C CA . TRP E . 153 ? -71.889 -67.436 39.445 0.00 0 E -ATOM 16923 C C . TRP E . 153 ? -72.849 -67.746 40.556 0.00 0 E -ATOM 16924 O O . TRP E . 153 ? -73.989 -67.272 40.568 0.00 0 E -ATOM 16925 C CB . TRP E . 153 ? -71.152 -66.145 39.689 0.00 0 E -ATOM 16926 C CG . TRP E . 153 ? -69.776 -66.145 39.085 0.00 0 E -ATOM 16927 C CD1 . TRP E . 153 ? -69.381 -65.606 37.866 0.00 0 E -ATOM 16928 C CD2 . TRP E . 153 ? -68.551 -66.714 39.662 0.00 0 E -ATOM 16929 N NE1 . TRP E . 153 ? -68.036 -65.798 37.658 0.00 0 E -ATOM 16930 C CE2 . TRP E . 153 ? -67.481 -66.452 38.693 0.00 0 E -ATOM 16931 C CE3 . TRP E . 153 ? -68.245 -67.388 40.838 0.00 0 E -ATOM 16932 C CZ2 . TRP E . 153 ? -66.176 -66.848 38.917 0.00 0 E -ATOM 16933 C CZ3 . TRP E . 153 ? -66.921 -67.786 41.049 0.00 0 E -ATOM 16934 C CH2 . TRP E . 153 ? -65.912 -67.517 40.112 0.00 0 E -ATOM 16935 N N . LYS E . 154 ? -72.410 -68.582 41.486 0.00 0 E -ATOM 16936 C CA . LYS E . 154 ? -73.234 -68.924 42.631 0.00 0 E -ATOM 16937 C C . LYS E . 154 ? -72.446 -68.821 43.927 0.00 0 E -ATOM 16938 O O . LYS E . 154 ? -71.352 -69.399 44.058 0.00 0 E -ATOM 16939 C CB . LYS E . 154 ? -73.854 -70.309 42.474 0.00 0 E -ATOM 16940 C CG . LYS E . 154 ? -74.967 -70.366 41.443 0.00 0 E -ATOM 16941 C CD . LYS E . 154 ? -75.777 -71.647 41.534 0.00 0 E -ATOM 16942 C CE . LYS E . 154 ? -76.978 -71.577 40.605 0.00 0 E -ATOM 16943 N NZ . LYS E . 154 ? -78.107 -72.433 41.071 0.00 0 E -ATOM 16944 N N . ILE E . 155 ? -73.001 -68.057 44.870 0.00 0 E -ATOM 16945 C CA . ILE E . 155 ? -72.433 -67.941 46.207 0.00 0 E -ATOM 16946 C C . ILE E . 155 ? -73.384 -68.557 47.216 0.00 0 E -ATOM 16947 O O . ILE E . 155 ? -74.499 -68.073 47.389 -4.29 0 E -ATOM 16948 C CB . ILE E . 155 ? -72.166 -66.480 46.596 0.00 0 E -ATOM 16949 C CG1 . ILE E . 155 ? -71.334 -65.785 45.515 0.00 0 E -ATOM 16950 C CG2 . ILE E . 155 ? -71.471 -66.432 47.953 0.00 0 E -ATOM 16951 C CD1 . ILE E . 155 ? -71.201 -64.291 45.697 0.00 0 E -ATOM 16952 N N . ASP E . 156 ? -72.931 -69.617 47.881 0.00 0 E -ATOM 16953 C CA . ASP E . 156 ? -73.755 -70.360 48.850 0.00 0 E -ATOM 16954 C C . ASP E . 156 ? -75.105 -70.806 48.266 0.00 0 E -ATOM 16955 O O . ASP E . 156 ? -76.149 -70.677 48.902 -1.48 0 E -ATOM 16956 C CB . ASP E . 156 ? -73.945 -69.560 50.151 0.00 0 E -ATOM 16957 C CG . ASP E . 156 ? -72.677 -69.508 51.002 0.00 0 E -ATOM 16958 O OD1 . ASP E . 156 ? -71.775 -70.360 50.792 0.00 0 E -ATOM 16959 O OD2 . ASP E . 156 ? -72.584 -68.618 51.885 0.00 0 E -ATOM 16960 N N . GLY E . 157 ? -75.075 -71.318 47.042 -1.09 0 E -ATOM 16961 C CA . GLY E . 157 ? -76.262 -71.885 46.427 0.00 0 E -ATOM 16962 C C . GLY E . 157 ? -77.048 -70.959 45.517 0.00 0 E -ATOM 16963 O O . GLY E . 157 ? -77.753 -71.431 44.617 0.00 0 E -ATOM 16964 N N . SER E . 158 ? -76.951 -69.646 45.730 0.00 0 E -ATOM 16965 C CA . SER E . 158 ? -77.784 -68.729 44.948 0.00 0 E -ATOM 16966 C C . SER E . 158 ? -77.025 -67.897 43.917 0.00 0 E -ATOM 16967 O O . SER E . 158 ? -75.865 -67.536 44.118 0.00 0 E -ATOM 16968 C CB . SER E . 158 ? -78.672 -67.868 45.848 0.00 0 E -ATOM 16969 O OG . SER E . 158 ? -77.907 -67.179 46.806 0.00 0 E -ATOM 16970 N N . GLU E . 159 ? -77.705 -67.614 42.806 0.00 0 E -ATOM 16971 C CA . GLU E . 159 ? -77.117 -66.929 41.664 0.00 0 E -ATOM 16972 C C . GLU E . 159 ? -76.806 -65.496 42.007 0.00 0 E -ATOM 16973 O O . GLU E . 159 ? -77.607 -64.823 42.648 -1.21 0 E -ATOM 16974 C CB . GLU E . 159 ? -78.061 -66.972 40.462 0.00 0 E -ATOM 16975 C CG . GLU E . 159 ? -77.468 -66.362 39.199 0.00 0 E -ATOM 16976 C CD . GLU E . 159 ? -78.265 -66.689 37.954 0.00 0 E -ATOM 16977 O OE1 . GLU E . 159 ? -79.171 -67.549 38.039 0.00 0 E -ATOM 16978 O OE2 . GLU E . 159 ? -77.979 -66.092 36.889 -2.28 0 E -ATOM 16979 N N . ARG E . 160 ? -75.640 -65.035 41.574 0.00 0 E -ATOM 16980 C CA . ARG E . 160 ? -75.221 -63.674 41.836 0.00 0 E -ATOM 16981 C C . ARG E . 160 ? -74.500 -63.076 40.622 0.00 0 E -ATOM 16982 O O . ARG E . 160 ? -73.372 -63.463 40.317 -1.07 0 E -ATOM 16983 C CB . ARG E . 160 ? -74.321 -63.630 43.090 0.00 0 E -ATOM 16984 C CG . ARG E . 160 ? -74.992 -64.082 44.386 0.00 0 E -ATOM 16985 C CD . ARG E . 160 ? -75.776 -62.957 45.044 0.00 0 E -ATOM 16986 N NE . ARG E . 160 ? -77.181 -63.297 45.322 0.00 0 E -ATOM 16987 C CZ . ARG E . 160 ? -77.628 -63.916 46.418 0.00 0 E -ATOM 16988 N NH1 . ARG E . 160 ? -76.793 -64.311 47.371 -3.45 0 E -ATOM 16989 N NH2 . ARG E . 160 ? -78.923 -64.148 46.562 0.00 0 E -ATOM 16990 N N . GLN E . 161 ? -75.154 -62.148 39.924 -3.28 0 E -ATOM 16991 C CA . GLN E . 161 ? -74.490 -61.387 38.869 0.00 0 E -ATOM 16992 C C . GLN E . 161 ? -74.141 -60.022 39.413 0.00 0 E -ATOM 16993 O O . GLN E . 161 ? -75.035 -59.196 39.572 -0.54 0 E -ATOM 16994 C CB . GLN E . 161 ? -75.385 -61.188 37.636 0.00 0 E -ATOM 16995 C CG . GLN E . 161 ? -76.128 -62.417 37.131 0.00 0 E -ATOM 16996 C CD . GLN E . 161 ? -77.630 -62.317 37.335 0.00 0 E -ATOM 16997 O OE1 . GLN E . 161 ? -78.148 -61.269 37.726 0.00 0 E -ATOM 16998 N NE2 . GLN E . 161 ? -78.339 -63.407 37.060 -0.84 0 E -ATOM 16999 N N . ASN E . 162 ? -72.868 -59.768 39.711 -1.09 0 E -ATOM 17000 C CA . ASN E . 162 ? -72.478 -58.425 40.160 0.00 0 E -ATOM 17001 C C . ASN E . 162 ? -71.035 -57.986 39.951 0.00 0 E -ATOM 17002 O O . ASN E . 162 ? -70.749 -57.245 39.009 -0.14 0 E -ATOM 17003 C CB . ASN E . 162 ? -72.914 -58.154 41.601 0.00 0 E -ATOM 17004 C CG . ASN E . 162 ? -73.918 -57.016 41.707 0.00 0 E -ATOM 17005 O OD1 . ASN E . 162 ? -74.177 -56.295 40.731 -4.69 0 E -ATOM 17006 N ND2 . ASN E . 162 ? -74.477 -56.835 42.905 0.00 0 E -ATOM 17007 N N . GLY E . 163 ? -70.132 -58.411 40.830 -2.19 0 E -ATOM 17008 C CA . GLY E . 163 ? -68.735 -58.000 40.718 0.00 0 E -ATOM 17009 C C . GLY E . 163 ? -68.001 -58.906 39.760 0.00 0 E -ATOM 17010 O O . GLY E . 163 ? -66.841 -59.260 39.999 -1.07 0 E -ATOM 17011 N N . VAL E . 164 ? -68.696 -59.284 38.683 0.00 0 E -ATOM 17012 C CA . VAL E . 164 ? -68.216 -60.245 37.691 0.00 0 E -ATOM 17013 C C . VAL E . 164 ? -67.606 -59.493 36.507 0.00 0 E -ATOM 17014 O O . VAL E . 164 ? -68.166 -58.504 36.036 -0.95 0 E -ATOM 17015 C CB . VAL E . 164 ? -69.363 -61.142 37.149 0.00 0 E -ATOM 17016 C CG1 . VAL E . 164 ? -68.813 -62.277 36.305 0.00 0 E -ATOM 17017 C CG2 . VAL E . 164 ? -70.207 -61.720 38.265 0.00 0 E -ATOM 17018 N N . LEU E . 165 ? -66.455 -59.957 36.037 0.00 0 E -ATOM 17019 C CA . LEU E . 165 ? -65.870 -59.446 34.799 0.00 0 E -ATOM 17020 C C . LEU E . 165 ? -65.343 -60.576 33.907 0.00 0 E -ATOM 17021 O O . LEU E . 165 ? -64.531 -61.417 34.333 -1.07 0 E -ATOM 17022 C CB . LEU E . 165 ? -64.813 -58.355 35.061 0.00 0 E -ATOM 17023 C CG . LEU E . 165 ? -65.372 -56.932 35.276 0.00 0 E -ATOM 17024 C CD1 . LEU E . 165 ? -64.254 -55.932 35.504 0.00 0 E -ATOM 17025 C CD2 . LEU E . 165 ? -66.251 -56.454 34.125 0.00 0 E -ATOM 17026 N N . ASN E . 166 ? -65.841 -60.585 32.675 0.00 0 E -ATOM 17027 C CA . ASN E . 166 ? -65.553 -61.627 31.707 0.00 0 E -ATOM 17028 C C . ASN E . 166 ? -64.647 -61.139 30.579 0.00 0 E -ATOM 17029 O O . ASN E . 166 ? -64.730 -59.985 30.156 -3.62 0 E -ATOM 17030 C CB . ASN E . 166 ? -66.868 -62.144 31.128 0.00 0 E -ATOM 17031 C CG . ASN E . 166 ? -67.719 -62.849 32.158 0.00 0 E -ATOM 17032 O OD1 . ASN E . 166 ? -67.238 -63.220 33.221 0.00 0 E -ATOM 17033 N ND2 . ASN E . 166 ? -68.984 -63.056 31.840 0.00 0 E -ATOM 17034 N N . SER E . 167 ? -63.780 -62.019 30.096 0.00 0 E -ATOM 17035 C CA . SER E . 167 ? -62.934 -61.699 28.953 0.00 0 E -ATOM 17036 C C . SER E . 167 ? -62.822 -62.908 28.039 0.00 0 E -ATOM 17037 O O . SER E . 167 ? -62.640 -64.033 28.511 0.00 0 E -ATOM 17038 C CB . SER E . 167 ? -61.548 -61.241 29.413 0.00 0 E -ATOM 17039 O OG . SER E . 167 ? -60.741 -60.865 28.309 -0.40 0 E -ATOM 17040 N N . TRP E . 168 ? -62.945 -62.673 26.736 0.00 0 E -ATOM 17041 C CA . TRP E . 168 ? -62.829 -63.736 25.739 0.00 0 E -ATOM 17042 C C . TRP E . 168 ? -61.638 -63.504 24.865 0.00 0 E -ATOM 17043 O O . TRP E . 168 ? -61.349 -62.370 24.482 -2.28 0 E -ATOM 17044 C CB . TRP E . 168 ? -64.063 -63.788 24.862 0.00 0 E -ATOM 17045 C CG . TRP E . 168 ? -65.362 -63.965 25.599 0.00 0 E -ATOM 17046 C CD1 . TRP E . 168 ? -66.089 -65.141 25.768 0.00 0 E -ATOM 17047 C CD2 . TRP E . 168 ? -66.156 -62.928 26.275 0.00 0 E -ATOM 17048 N NE1 . TRP E . 168 ? -67.235 -64.913 26.488 -2.61 0 E -ATOM 17049 C CE2 . TRP E . 168 ? -67.339 -63.612 26.825 0.00 0 E -ATOM 17050 C CE3 . TRP E . 168 ? -66.011 -61.555 26.479 0.00 0 E -ATOM 17051 C CZ2 . TRP E . 168 ? -68.315 -62.934 27.537 0.00 0 E -ATOM 17052 C CZ3 . TRP E . 168 ? -67.004 -60.884 27.200 0.00 0 E -ATOM 17053 C CH2 . TRP E . 168 ? -68.128 -61.559 27.714 0.00 0 E -ATOM 17054 N N . THR E . 169 ? -60.932 -64.576 24.532 0.00 0 E -ATOM 17055 C CA . THR E . 169 ? -59.876 -64.503 23.535 0.00 0 E -ATOM 17056 C C . THR E . 169 ? -60.534 -64.652 22.176 0.00 0 E -ATOM 17057 O O . THR E . 169 ? -61.705 -65.030 22.083 -7.50 0 E -ATOM 17058 C CB . THR E . 169 ? -58.883 -65.659 23.681 0.00 0 E -ATOM 17059 O OG1 . THR E . 169 ? -59.602 -66.893 23.567 -3.21 0 E -ATOM 17060 C CG2 . THR E . 169 ? -58.160 -65.606 25.017 0.00 0 E -ATOM 17061 N N . ASP E . 170 ? -59.781 -64.341 21.125 -1.09 0 E -ATOM 17062 C CA . ASP E . 170 ? -60.198 -64.655 19.757 0.00 0 E -ATOM 17063 C C . ASP E . 170 ? -60.000 -66.141 19.496 0.00 0 E -ATOM 17064 O O . ASP E . 170 ? -59.364 -66.839 20.296 0.00 0 E -ATOM 17065 C CB . ASP E . 170 ? -59.365 -63.866 18.744 0.00 0 E -ATOM 17066 C CG . ASP E . 170 ? -59.393 -62.381 18.996 0.00 0 E -ATOM 17067 O OD1 . ASP E . 170 ? -60.504 -61.845 19.209 -0.54 0 E -ATOM 17068 O OD2 . ASP E . 170 ? -58.305 -61.756 18.974 -1.88 0 E -ATOM 17069 N N . GLN E . 171 ? -60.530 -66.622 18.373 -3.28 0 E -ATOM 17070 C CA . GLN E . 171 ? -60.264 -67.987 17.943 0.00 0 E -ATOM 17071 C C . GLN E . 171 ? -58.755 -68.217 17.901 0.00 0 E -ATOM 17072 O O . GLN E . 171 ? -58.017 -67.401 17.354 -1.21 0 E -ATOM 17073 C CB . GLN E . 171 ? -60.912 -68.264 16.584 0.00 0 E -ATOM 17074 C CG . GLN E . 171 ? -60.801 -69.711 16.116 0.00 0 E -ATOM 17075 C CD . GLN E . 171 ? -61.936 -70.132 15.189 0.00 0 E -ATOM 17076 O OE1 . GLN E . 171 ? -62.468 -71.237 15.304 0.00 0 E -ATOM 17077 N NE2 . GLN E . 171 ? -62.311 -69.252 14.269 0.00 0 E -ATOM 17078 N N . ASP E . 172 ? -58.307 -69.300 18.531 0.00 0 E -ATOM 17079 C CA . ASP E . 172 ? -56.907 -69.710 18.488 0.00 0 E -ATOM 17080 C C . ASP E . 172 ? -56.598 -70.229 17.080 0.00 0 E -ATOM 17081 O O . ASP E . 172 ? -57.288 -71.119 16.574 -1.07 0 E -ATOM 17082 C CB . ASP E . 172 ? -56.645 -70.803 19.531 0.00 0 E -ATOM 17083 C CG . ASP E . 172 ? -55.160 -71.057 19.764 0.00 0 E -ATOM 17084 O OD1 . ASP E . 172 ? -54.634 -72.083 19.283 -1.48 0 E -ATOM 17085 O OD2 . ASP E . 172 ? -54.514 -70.230 20.436 0.00 0 E -ATOM 17086 N N . SER E . 173 ? -55.579 -69.661 16.440 -2.19 0 E -ATOM 17087 C CA . SER E . 173 ? -55.240 -70.030 15.059 0.00 0 E -ATOM 17088 C C . SER E . 173 ? -54.585 -71.406 15.001 0.00 0 E -ATOM 17089 O O . SER E . 173 ? -54.738 -72.129 14.019 0.00 0 E -ATOM 17090 C CB . SER E . 173 ? -54.331 -68.982 14.419 0.00 0 E -ATOM 17091 O OG . SER E . 173 ? -53.254 -68.667 15.283 -0.14 0 E -ATOM 17092 N N . LYS E . 174 ? -53.875 -71.762 16.069 0.00 0 E -ATOM 17093 C CA . LYS E . 174 ? -53.197 -73.052 16.178 0.00 0 E -ATOM 17094 C C . LYS E . 174 ? -54.162 -74.248 16.296 0.00 0 E -ATOM 17095 O O . LYS E . 174 ? -53.846 -75.333 15.819 0.00 0 E -ATOM 17096 C CB . LYS E . 174 ? -52.234 -73.030 17.371 0.00 0 E -ATOM 17097 C CG . LYS E . 174 ? -51.088 -74.026 17.307 0.00 0 E -ATOM 17098 C CD . LYS E . 174 ? -49.779 -73.357 16.913 0.00 0 E -ATOM 17099 C CE . LYS E . 174 ? -48.630 -74.357 16.901 0.00 0 E -ATOM 17100 N NZ . LYS E . 174 ? -47.317 -73.683 16.709 0.00 0 E -ATOM 17101 N N . ASP E . 175 ? -55.325 -74.055 16.927 0.00 0 E -ATOM 17102 C CA . ASP E . 175 ? -56.284 -75.159 17.151 0.00 0 E -ATOM 17103 C C . ASP E . 175 ? -57.785 -74.828 16.999 0.00 0 E -ATOM 17104 O O . ASP E . 175 ? -58.629 -75.704 17.191 -1.48 0 E -ATOM 17105 C CB . ASP E . 175 ? -56.028 -75.835 18.509 0.00 0 E -ATOM 17106 C CG . ASP E . 175 ? -56.571 -75.031 19.692 0.00 0 E -ATOM 17107 O OD1 . ASP E . 175 ? -57.347 -74.062 19.489 0.00 0 E -ATOM 17108 O OD2 . ASP E . 175 ? -56.215 -75.381 20.840 0.00 0 E -ATOM 17109 N N . SER E . 176 ? -58.113 -73.575 16.684 0.00 0 E -ATOM 17110 C CA . SER E . 176 ? -59.505 -73.159 16.382 0.00 0 E -ATOM 17111 C C . SER E . 176 ? -60.463 -73.136 17.585 0.00 0 E -ATOM 17112 O O . SER E . 176 ? -61.669 -72.966 17.418 0.00 0 E -ATOM 17113 C CB . SER E . 176 ? -60.100 -73.996 15.238 0.00 0 E -ATOM 17114 O OG . SER E . 176 ? -59.467 -73.695 14.008 -6.17 0 E -ATOM 17115 N N . THR E . 177 ? -59.922 -73.303 18.788 0.00 0 E -ATOM 17116 C CA . THR E . 177 ? -60.733 -73.260 20.005 0.00 0 E -ATOM 17117 C C . THR E . 177 ? -60.797 -71.847 20.577 0.00 0 E -ATOM 17118 O O . THR E . 177 ? -59.996 -70.983 20.223 0.00 0 E -ATOM 17119 C CB . THR E . 177 ? -60.209 -74.223 21.104 0.00 0 E -ATOM 17120 O OG1 . THR E . 177 ? -58.943 -73.766 21.607 0.00 0 E -ATOM 17121 C CG2 . THR E . 177 ? -60.079 -75.641 20.581 0.00 0 E -ATOM 17122 N N . TYR E . 178 ? -61.749 -71.633 21.476 0.00 0 E -ATOM 17123 C CA . TYR E . 178 ? -61.912 -70.350 22.157 0.00 0 E -ATOM 17124 C C . TYR E . 178 ? -61.645 -70.478 23.645 0.00 0 E -ATOM 17125 O O . TYR E . 178 ? -61.734 -71.562 24.208 0.00 0 E -ATOM 17126 C CB . TYR E . 178 ? -63.327 -69.820 21.950 0.00 0 E -ATOM 17127 C CG . TYR E . 178 ? -63.631 -69.408 20.532 0.00 0 E -ATOM 17128 C CD1 . TYR E . 178 ? -63.657 -68.069 20.175 0.00 0 E -ATOM 17129 C CD2 . TYR E . 178 ? -63.902 -70.356 19.550 0.00 0 E -ATOM 17130 C CE1 . TYR E . 178 ? -63.946 -67.679 18.878 0.00 0 E -ATOM 17131 C CE2 . TYR E . 178 ? -64.191 -69.975 18.247 0.00 0 E -ATOM 17132 C CZ . TYR E . 178 ? -64.214 -68.635 17.916 0.00 0 E -ATOM 17133 O OH . TYR E . 178 ? -64.501 -68.242 16.630 0.00 0 E -ATOM 17134 N N . SER E . 179 ? -61.316 -69.368 24.285 0.00 0 E -ATOM 17135 C CA . SER E . 179 ? -61.211 -69.366 25.731 0.00 0 E -ATOM 17136 C C . SER E . 179 ? -61.885 -68.154 26.388 0.00 0 E -ATOM 17137 O O . SER E . 179 ? -62.122 -67.125 25.740 0.00 0 E -ATOM 17138 C CB . SER E . 179 ? -59.758 -69.551 26.161 0.00 0 E -ATOM 17139 O OG . SER E . 179 ? -59.323 -70.851 25.802 0.00 0 E -ATOM 17140 N N . MET E . 180 ? -62.217 -68.299 27.665 0.00 0 E -ATOM 17141 C CA . MET E . 180 ? -62.963 -67.281 28.392 0.00 0 E -ATOM 17142 C C . MET E . 180 ? -62.411 -67.210 29.783 0.00 0 E -ATOM 17143 O O . MET E . 180 ? -61.802 -68.168 30.246 0.00 0 E -ATOM 17144 C CB . MET E . 180 ? -64.438 -67.646 28.478 0.00 0 E -ATOM 17145 C CG . MET E . 180 ? -65.314 -66.526 28.989 0.00 0 E -ATOM 17146 S SD . MET E . 180 ? -66.873 -67.163 29.606 0.00 0 E -ATOM 17147 C CE . MET E . 180 ? -67.794 -65.636 29.800 0.00 0 E -ATOM 17148 N N . SER E . 181 ? -62.621 -66.078 30.448 0.00 0 E -ATOM 17149 C CA . SER E . 181 ? -62.137 -65.903 31.807 0.00 0 E -ATOM 17150 C C . SER E . 181 ? -63.082 -65.051 32.638 0.00 0 E -ATOM 17151 O O . SER E . 181 ? -63.169 -63.839 32.426 -1.07 0 E -ATOM 17152 C CB . SER E . 181 ? -60.747 -65.293 31.785 0.00 0 E -ATOM 17153 O OG . SER E . 181 ? -60.212 -65.233 33.087 -1.07 0 E -ATOM 17154 N N . SER E . 182 ? -63.766 -65.693 33.588 0.00 0 E -ATOM 17155 C CA . SER E . 182 ? -64.764 -65.044 34.447 0.00 0 E -ATOM 17156 C C . SER E . 182 ? -64.248 -64.796 35.870 0.00 0 E -ATOM 17157 O O . SER E . 182 ? -63.740 -65.712 36.526 0.00 0 E -ATOM 17158 C CB . SER E . 182 ? -66.020 -65.897 34.504 0.00 0 E -ATOM 17159 O OG . SER E . 182 ? -67.155 -65.095 34.711 0.00 0 E -ATOM 17160 N N . THR E . 183 ? -64.393 -63.558 36.347 0.00 0 E -ATOM 17161 C CA . THR E . 183 ? -63.789 -63.139 37.626 0.00 0 E -ATOM 17162 C C . THR E . 183 ? -64.746 -62.409 38.550 0.00 0 E -ATOM 17163 O O . THR E . 183 ? -65.144 -61.282 38.265 0.00 0 E -ATOM 17164 C CB . THR E . 183 ? -62.592 -62.204 37.403 0.00 0 E -ATOM 17165 O OG1 . THR E . 183 ? -61.744 -62.754 36.391 -1.48 0 E -ATOM 17166 C CG2 . THR E . 183 ? -61.813 -62.030 38.693 0.00 0 E -ATOM 17167 N N . LEU E . 184 ? -65.088 -63.046 39.667 0.00 0 E -ATOM 17168 C CA . LEU E . 184 ? -65.945 -62.422 40.674 0.00 0 E -ATOM 17169 C C . LEU E . 184 ? -65.088 -61.714 41.716 0.00 0 E -ATOM 17170 O O . LEU E . 184 ? -64.185 -62.312 42.304 0.00 0 E -ATOM 17171 C CB . LEU E . 184 ? -66.868 -63.448 41.334 0.00 0 E -ATOM 17172 C CG . LEU E . 184 ? -67.875 -62.925 42.359 0.00 0 E -ATOM 17173 C CD1 . LEU E . 184 ? -68.999 -62.114 41.715 0.00 0 E -ATOM 17174 C CD2 . LEU E . 184 ? -68.442 -64.094 43.139 0.00 0 E -ATOM 17175 N N . THR E . 185 ? -65.364 -60.430 41.920 0.00 0 E -ATOM 17176 C CA . THR E . 185 ? -64.575 -59.634 42.844 0.00 0 E -ATOM 17177 C C . THR E . 185 ? -65.468 -59.010 43.891 0.00 0 E -ATOM 17178 O O . THR E . 185 ? -66.416 -58.298 43.574 0.00 0 E -ATOM 17179 C CB . THR E . 185 ? -63.771 -58.536 42.126 0.00 0 E -ATOM 17180 O OG1 . THR E . 185 ? -63.109 -59.104 40.989 0.00 0 E -ATOM 17181 C CG2 . THR E . 185 ? -62.726 -57.936 43.060 0.00 0 E -ATOM 17182 N N . LEU E . 186 ? -65.162 -59.310 45.143 0.00 0 E -ATOM 17183 C CA . LEU E . 186 ? -65.836 -58.712 46.270 0.00 0 E -ATOM 17184 C C . LEU E . 186 ? -64.789 -57.993 47.111 0.00 0 E -ATOM 17185 O O . LEU E . 186 ? -63.593 -57.981 46.778 0.00 0 E -ATOM 17186 C CB . LEU E . 186 ? -66.510 -59.793 47.105 0.00 0 E -ATOM 17187 C CG . LEU E . 186 ? -67.285 -60.881 46.359 0.00 0 E -ATOM 17188 C CD1 . LEU E . 186 ? -67.728 -62.001 47.295 0.00 0 E -ATOM 17189 C CD2 . LEU E . 186 ? -68.466 -60.288 45.620 0.00 0 E -ATOM 17190 N N . THR E . 187 ? -65.247 -57.372 48.191 0.00 0 E -ATOM 17191 C CA . THR E . 187 ? -64.349 -56.924 49.239 0.00 0 E -ATOM 17192 C C . THR E . 187 ? -63.990 -58.178 50.041 0.00 0 E -ATOM 17193 O O . THR E . 187 ? -64.701 -59.182 49.957 0.00 0 E -ATOM 17194 C CB . THR E . 187 ? -65.053 -55.930 50.163 0.00 0 E -ATOM 17195 O OG1 . THR E . 187 ? -66.170 -56.582 50.780 -2.55 0 E -ATOM 17196 C CG2 . THR E . 187 ? -65.535 -54.716 49.376 0.00 0 E -ATOM 17197 N N . LYS E . 188 ? -62.901 -58.129 50.807 0.00 0 E -ATOM 17198 C CA . LYS E . 188 ? -62.565 -59.233 51.707 0.00 0 E -ATOM 17199 C C . LYS E . 188 ? -63.727 -59.532 52.670 0.00 0 E -ATOM 17200 O O . LYS E . 188 ? -64.148 -60.682 52.820 0.00 0 E -ATOM 17201 C CB . LYS E . 188 ? -61.261 -58.945 52.470 0.00 0 E -ATOM 17202 C CG . LYS E . 188 ? -60.925 -59.960 53.551 0.00 0 E -ATOM 17203 C CD . LYS E . 188 ? -59.422 -60.125 53.728 0.00 0 E -ATOM 17204 C CE . LYS E . 188 ? -58.806 -59.060 54.632 0.00 0 E -ATOM 17205 N NZ . LYS E . 188 ? -59.272 -59.144 56.043 0.00 0 E -ATOM 17206 N N . ASP E . 189 ? -64.260 -58.482 53.288 0.00 0 E -ATOM 17207 C CA . ASP E . 189 ? -65.295 -58.631 54.300 0.00 0 E -ATOM 17208 C C . ASP E . 189 ? -66.536 -59.291 53.739 0.00 0 E -ATOM 17209 O O . ASP E . 189 ? -67.073 -60.199 54.363 0.00 0 E -ATOM 17210 C CB . ASP E . 189 ? -65.602 -57.289 54.962 0.00 0 E -ATOM 17211 C CG . ASP E . 189 ? -64.412 -56.757 55.769 0.00 0 E -ATOM 17212 O OD1 . ASP E . 189 ? -63.763 -55.786 55.311 -2.69 0 E -ATOM 17213 O OD2 . ASP E . 189 ? -64.102 -57.328 56.847 0.00 0 E -ATOM 17214 N N . GLU E . 190 ? -66.968 -58.871 52.549 -1.09 0 E -ATOM 17215 C CA . GLU E . 190 ? -68.071 -59.554 51.865 0.00 0 E -ATOM 17216 C C . GLU E . 190 ? -67.736 -61.014 51.576 0.00 0 E -ATOM 17217 O O . GLU E . 190 ? -68.534 -61.921 51.846 0.00 0 E -ATOM 17218 C CB . GLU E . 190 ? -68.472 -58.838 50.581 0.00 0 E -ATOM 17219 C CG . GLU E . 190 ? -69.783 -58.082 50.707 0.00 0 E -ATOM 17220 C CD . GLU E . 190 ? -70.992 -58.997 50.862 0.00 0 E -ATOM 17221 O OE1 . GLU E . 190 ? -70.895 -60.221 50.609 -2.55 0 E -ATOM 17222 O OE2 . GLU E . 190 ? -72.060 -58.484 51.242 0.00 0 E -ATOM 17223 N N . TYR E . 191 ? -66.536 -61.228 51.050 0.00 0 E -ATOM 17224 C CA . TYR E . 191 ? -66.051 -62.561 50.761 0.00 0 E -ATOM 17225 C C . TYR E . 191 ? -66.114 -63.434 52.005 0.00 0 E -ATOM 17226 O O . TYR E . 191 ? -66.488 -64.610 51.928 0.00 0 E -ATOM 17227 C CB . TYR E . 191 ? -64.621 -62.491 50.207 0.00 0 E -ATOM 17228 C CG . TYR E . 191 ? -63.926 -63.821 50.037 0.00 0 E -ATOM 17229 C CD1 . TYR E . 191 ? -64.292 -64.694 49.019 0.00 0 E -ATOM 17230 C CD2 . TYR E . 191 ? -62.893 -64.203 50.893 0.00 0 E -ATOM 17231 C CE1 . TYR E . 191 ? -63.654 -65.915 48.867 0.00 0 E -ATOM 17232 C CE2 . TYR E . 191 ? -62.248 -65.421 50.741 0.00 0 E -ATOM 17233 C CZ . TYR E . 191 ? -62.629 -66.266 49.727 0.00 0 E -ATOM 17234 O OH . TYR E . 191 ? -62.005 -67.472 49.573 -2.14 0 E -ATOM 17235 N N . GLU E . 192 ? -65.767 -62.861 53.155 0.00 0 E -ATOM 17236 C CA . GLU E . 192 ? -65.647 -63.665 54.376 0.00 0 E -ATOM 17237 C C . GLU E . 192 ? -66.987 -63.899 55.094 0.00 0 E -ATOM 17238 O O . GLU E . 192 ? -67.019 -64.362 56.228 0.00 0 E -ATOM 17239 C CB . GLU E . 192 ? -64.556 -63.107 55.294 0.00 0 E -ATOM 17240 C CG . GLU E . 192 ? -63.162 -63.324 54.718 0.00 0 E -ATOM 17241 C CD . GLU E . 192 ? -62.035 -62.742 55.563 0.00 0 E -ATOM 17242 O OE1 . GLU E . 192 ? -62.283 -61.838 56.392 -1.62 0 E -ATOM 17243 O OE2 . GLU E . 192 ? -60.880 -63.192 55.388 0.00 0 E -ATOM 17244 N N . ARG E . 193 ? -68.079 -63.613 54.389 0.00 0 E -ATOM 17245 C CA . ARG E . 193 ? -69.427 -63.805 54.890 0.00 0 E -ATOM 17246 C C . ARG E . 193 ? -70.145 -64.885 54.127 0.00 0 E -ATOM 17247 O O . ARG E . 193 ? -71.359 -64.978 54.197 0.00 0 E -ATOM 17248 C CB . ARG E . 193 ? -70.232 -62.518 54.722 0.00 0 E -ATOM 17249 C CG . ARG E . 193 ? -69.905 -61.426 55.717 0.00 0 E -ATOM 17250 C CD . ARG E . 193 ? -70.330 -60.083 55.172 0.00 0 E -ATOM 17251 N NE . ARG E . 193 ? -70.682 -59.177 56.251 -1.51 0 E -ATOM 17252 C CZ . ARG E . 193 ? -71.908 -59.062 56.755 0.00 0 E -ATOM 17253 N NH1 . ARG E . 193 ? -72.915 -59.793 56.287 -1.01 0 E -ATOM 17254 N NH2 . ARG E . 193 ? -72.129 -58.202 57.731 0.00 0 E -ATOM 17255 N N . HIS E . 194 ? -69.415 -65.671 53.353 0.00 0 E -ATOM 17256 C CA . HIS E . 194 ? -70.015 -66.760 52.576 0.00 0 E -ATOM 17257 C C . HIS E . 194 ? -69.046 -67.913 52.516 0.00 0 E -ATOM 17258 O O . HIS E . 194 ? -67.844 -67.746 52.796 0.00 0 E -ATOM 17259 C CB . HIS E . 194 ? -70.412 -66.285 51.183 0.00 0 E -ATOM 17260 C CG . HIS E . 194 ? -71.154 -64.961 51.175 0.00 0 E -ATOM 17261 N ND1 . HIS E . 194 ? -72.476 -64.864 51.436 -3.70 0 E -ATOM 17262 C CD2 . HIS E . 194 ? -70.701 -63.657 50.940 0.00 0 E -ATOM 17263 C CE1 . HIS E . 194 ? -72.851 -63.571 51.371 0.00 0 E -ATOM 17264 N NE2 . HIS E . 194 ? -71.761 -62.833 51.070 -3.28 0 E -ATOM 17265 N N . ASN E . 195 ? -69.551 -69.101 52.185 0.00 0 E -ATOM 17266 C CA . ASN E . 195 ? -68.716 -70.297 52.228 0.00 0 E -ATOM 17267 C C . ASN E . 195 ? -68.325 -70.828 50.859 0.00 0 E -ATOM 17268 O O . ASN E . 195 ? -67.146 -70.913 50.551 0.00 0 E -ATOM 17269 C CB . ASN E . 195 ? -69.354 -71.397 53.086 0.00 0 E -ATOM 17270 C CG . ASN E . 195 ? -68.496 -72.658 53.163 0.00 0 E -ATOM 17271 O OD1 . ASN E . 195 ? -67.262 -72.611 53.346 0.00 0 E -ATOM 17272 N ND2 . ASN E . 195 ? -69.151 -73.803 53.021 -5.21 0 E -ATOM 17273 N N . SER E . 196 ? -69.311 -71.179 50.046 0.00 0 E -ATOM 17274 C CA . SER E . 196 ? -69.046 -71.798 48.752 0.00 0 E -ATOM 17275 C C . SER E . 196 ? -69.232 -70.836 47.576 0.00 0 E -ATOM 17276 O O . SER E . 196 ? -70.192 -70.058 47.520 0.00 0 E -ATOM 17277 C CB . SER E . 196 ? -69.917 -73.041 48.564 0.00 0 E -ATOM 17278 O OG . SER E . 196 ? -71.231 -72.701 48.137 -1.62 0 E -ATOM 17279 N N . TYR E . 197 ? -68.296 -70.909 46.638 0.00 0 E -ATOM 17280 C CA . TYR E . 197 ? -68.346 -70.131 45.414 0.00 0 E -ATOM 17281 C C . TYR E . 197 ? -68.302 -71.097 44.257 0.00 0 E -ATOM 17282 O O . TYR E . 197 ? -67.511 -72.038 44.268 0.00 0 E -ATOM 17283 C CB . TYR E . 197 ? -67.176 -69.154 45.362 0.00 0 E -ATOM 17284 C CG . TYR E . 197 ? -67.220 -68.147 46.486 0.00 0 E -ATOM 17285 C CD1 . TYR E . 197 ? -66.720 -68.469 47.752 0.00 0 E -ATOM 17286 C CD2 . TYR E . 197 ? -67.787 -66.884 46.295 0.00 0 E -ATOM 17287 C CE1 . TYR E . 197 ? -66.763 -67.556 48.794 0.00 0 E -ATOM 17288 C CE2 . TYR E . 197 ? -67.844 -65.966 47.333 0.00 0 E -ATOM 17289 C CZ . TYR E . 197 ? -67.326 -66.305 48.581 0.00 0 E -ATOM 17290 O OH . TYR E . 197 ? -67.372 -65.406 49.618 0.00 0 E -ATOM 17291 N N . THR E . 198 ? -69.158 -70.857 43.267 0.00 0 E -ATOM 17292 C CA . THR E . 198 ? -69.411 -71.805 42.190 0.00 0 E -ATOM 17293 C C . THR E . 198 ? -69.498 -71.103 40.845 0.00 0 E -ATOM 17294 O O . THR E . 198 ? -70.252 -70.139 40.708 0.00 0 E -ATOM 17295 C CB . THR E . 198 ? -70.753 -72.519 42.450 0.00 0 E -ATOM 17296 O OG1 . THR E . 198 ? -70.639 -73.325 43.627 0.00 0 E -ATOM 17297 C CG2 . THR E . 198 ? -71.184 -73.388 41.267 0.00 0 E -ATOM 17298 N N . CYS E . 199 ? -68.743 -71.566 39.847 0.00 0 E -ATOM 17299 C CA . CYS E . 199 ? -69.044 -71.156 38.462 0.00 0 E -ATOM 17300 C C . CYS E . 199 ? -69.639 -72.277 37.639 0.00 0 E -ATOM 17301 O O . CYS E . 199 ? -69.155 -73.409 37.669 0.00 0 E -ATOM 17302 C CB . CYS E . 199 ? -67.882 -70.448 37.728 0.00 0 E -ATOM 17303 S SG . CYS E . 199 ? -66.233 -71.163 37.861 0.00 0 E -ATOM 17304 N N . GLU E . 200 ? -70.709 -71.938 36.924 0.00 0 E -ATOM 17305 C CA . GLU E . 200 ? -71.452 -72.885 36.101 0.00 0 E -ATOM 17306 C C . GLU E . 200 ? -71.407 -72.515 34.626 0.00 0 E -ATOM 17307 O O . GLU E . 200 ? -72.094 -71.592 34.183 0.00 0 E -ATOM 17308 C CB . GLU E . 200 ? -72.905 -72.995 36.571 0.00 0 E -ATOM 17309 C CG . GLU E . 200 ? -73.057 -73.703 37.907 0.00 0 E -ATOM 17310 C CD . GLU E . 200 ? -74.504 -73.845 38.353 0.00 0 E -ATOM 17311 O OE1 . GLU E . 200 ? -75.427 -73.684 37.513 -4.29 0 E -ATOM 17312 O OE2 . GLU E . 200 ? -74.715 -74.124 39.554 0.00 0 E -ATOM 17313 N N . ALA E . 201 ? -70.591 -73.248 33.876 0.00 0 E -ATOM 17314 C CA . ALA E . 201 ? -70.506 -73.089 32.432 0.00 0 E -ATOM 17315 C C . ALA E . 201 ? -71.562 -73.956 31.783 0.00 0 E -ATOM 17316 O O . ALA E . 201 ? -71.509 -75.188 31.879 0.00 0 E -ATOM 17317 C CB . ALA E . 201 ? -69.124 -73.486 31.932 0.00 0 E -ATOM 17318 N N . THR E . 202 ? -72.537 -73.309 31.153 0.00 0 E -ATOM 17319 C CA . THR E . 202 ? -73.514 -74.013 30.332 0.00 0 E -ATOM 17320 C C . THR E . 202 ? -73.115 -73.839 28.873 0.00 0 E -ATOM 17321 O O . THR E . 202 ? -73.139 -72.728 28.330 0.00 0 E -ATOM 17322 C CB . THR E . 202 ? -74.963 -73.534 30.567 0.00 0 E -ATOM 17323 O OG1 . THR E . 202 ? -75.000 -72.105 30.596 -2.55 0 E -ATOM 17324 C CG2 . THR E . 202 ? -75.503 -74.069 31.887 0.00 0 E -ATOM 17325 N N . HIS E . 203 ? -72.735 -74.955 28.260 -1.09 0 E -ATOM 17326 C CA . HIS E . 203 ? -72.200 -74.989 26.910 0.00 0 E -ATOM 17327 C C . HIS E . 203 ? -72.708 -76.230 26.241 0.00 0 E -ATOM 17328 O O . HIS E . 203 ? -72.872 -77.258 26.897 0.00 0 E -ATOM 17329 C CB . HIS E . 203 ? -70.671 -74.993 26.975 0.00 0 E -ATOM 17330 C CG . HIS E . 203 ? -69.994 -75.065 25.625 0.00 0 E -ATOM 17331 N ND1 . HIS E . 203 ? -68.902 -75.813 25.410 0.00 0 E -ATOM 17332 C CD2 . HIS E . 203 ? -70.300 -74.454 24.408 0.00 0 E -ATOM 17333 C CE1 . HIS E . 203 ? -68.518 -75.685 24.127 0.00 0 E -ATOM 17334 N NE2 . HIS E . 203 ? -69.377 -74.854 23.516 0.00 0 E -ATOM 17335 N N . LYS E . 204 ? -72.951 -76.153 24.934 -1.09 0 E -ATOM 17336 C CA . LYS E . 204 ? -73.553 -77.261 24.177 0.00 0 E -ATOM 17337 C C . LYS E . 204 ? -72.926 -78.643 24.366 0.00 0 E -ATOM 17338 O O . LYS E . 204 ? -73.645 -79.653 24.398 -1.21 0 E -ATOM 17339 C CB . LYS E . 204 ? -73.647 -76.925 22.692 0.00 0 E -ATOM 17340 C CG . LYS E . 204 ? -75.080 -76.931 22.210 0.00 0 E -ATOM 17341 C CD . LYS E . 204 ? -75.516 -75.589 21.644 0.00 0 E -ATOM 17342 C CE . LYS E . 204 ? -77.027 -75.566 21.457 0.00 0 E -ATOM 17343 N NZ . LYS E . 204 ? -77.526 -74.220 21.068 0.00 0 E -ATOM 17344 N N . THR E . 205 ? -71.601 -78.684 24.508 0.00 0 E -ATOM 17345 C CA . THR E . 205 ? -70.871 -79.952 24.609 0.00 0 E -ATOM 17346 C C . THR E . 205 ? -71.407 -80.877 25.706 0.00 0 E -ATOM 17347 O O . THR E . 205 ? -71.227 -82.095 25.638 0.00 0 E -ATOM 17348 C CB . THR E . 205 ? -69.354 -79.732 24.791 0.00 0 E -ATOM 17349 O OG1 . THR E . 205 ? -69.113 -78.768 25.826 0.00 0 E -ATOM 17350 C CG2 . THR E . 205 ? -68.744 -79.243 23.502 0.00 0 E -ATOM 17351 N N . SER E . 206 ? -72.068 -80.288 26.704 0.00 0 E -ATOM 17352 C CA . SER E . 206 ? -72.686 -81.042 27.802 0.00 0 E -ATOM 17353 C C . SER E . 206 ? -74.162 -80.681 27.950 0.00 0 E -ATOM 17354 O O . SER E . 206 ? -74.557 -79.534 27.739 0.00 0 E -ATOM 17355 C CB . SER E . 206 ? -71.945 -80.793 29.120 0.00 0 E -ATOM 17356 O OG . SER E . 206 ? -72.489 -81.574 30.171 -0.54 0 E -ATOM 17357 N N . THR E . 207 ? -74.974 -81.668 28.310 -0.42 0 E -ATOM 17358 C CA . THR E . 207 ? -76.422 -81.465 28.452 0.00 0 E -ATOM 17359 C C . THR E . 207 ? -76.776 -80.722 29.759 0.00 0 E -ATOM 17360 O O . THR E . 207 ? -77.696 -79.899 29.785 -4.02 0 E -ATOM 17361 C CB . THR E . 207 ? -77.206 -82.793 28.304 0.00 0 E -ATOM 17362 O OG1 . THR E . 207 ? -76.651 -83.790 29.172 -0.95 0 E -ATOM 17363 C CG2 . THR E . 207 ? -77.132 -83.303 26.866 0.00 0 E -ATOM 17364 N N . SER E . 208 ? -76.018 -81.008 30.819 0.00 0 E -ATOM 17365 C CA . SER E . 208 ? -76.149 -80.319 32.094 0.00 0 E -ATOM 17366 C C . SER E . 208 ? -74.873 -79.487 32.399 0.00 0 E -ATOM 17367 O O . SER E . 208 ? -73.823 -79.722 31.785 0.00 0 E -ATOM 17368 C CB . SER E . 208 ? -76.459 -81.328 33.206 0.00 0 E -ATOM 17369 O OG . SER E . 208 ? -75.273 -81.804 33.819 0.00 0 E -ATOM 17370 N N . PRO E . 209 ? -74.955 -78.523 33.353 0.00 0 E -ATOM 17371 C CA . PRO E . 209 ? -73.882 -77.543 33.484 0.00 0 E -ATOM 17372 C C . PRO E . 209 ? -72.600 -78.142 34.036 0.00 0 E -ATOM 17373 O O . PRO E . 209 ? -72.637 -79.160 34.737 0.00 0 E -ATOM 17374 C CB . PRO E . 209 ? -74.444 -76.527 34.496 0.00 0 E -ATOM 17375 C CG . PRO E . 209 ? -75.878 -76.886 34.688 0.00 0 E -ATOM 17376 C CD . PRO E . 209 ? -75.941 -78.354 34.434 0.00 0 E -ATOM 17377 N N . ILE E . 210 ? -71.477 -77.514 33.701 0.00 0 E -ATOM 17378 C CA . ILE E . 210 ? -70.216 -77.857 34.322 0.00 0 E -ATOM 17379 C C . ILE E . 210 ? -70.055 -76.947 35.528 0.00 0 E -ATOM 17380 O O . ILE E . 210 ? -70.259 -75.729 35.442 0.00 0 E -ATOM 17381 C CB . ILE E . 210 ? -69.022 -77.725 33.365 0.00 0 E -ATOM 17382 C CG1 . ILE E . 210 ? -69.047 -78.852 32.334 0.00 0 E -ATOM 17383 C CG2 . ILE E . 210 ? -67.725 -77.787 34.149 0.00 0 E -ATOM 17384 C CD1 . ILE E . 210 ? -68.296 -78.543 31.058 0.00 0 E -ATOM 17385 N N . VAL E . 211 ? -69.706 -77.556 36.654 0.00 0 E -ATOM 17386 C CA . VAL E . 211 ? -69.698 -76.869 37.921 0.00 0 E -ATOM 17387 C C . VAL E . 211 ? -68.337 -77.052 38.544 0.00 0 E -ATOM 17388 O O . VAL E . 211 ? -67.925 -78.173 38.862 0.00 0 E -ATOM 17389 C CB . VAL E . 211 ? -70.788 -77.421 38.862 0.00 0 E -ATOM 17390 C CG1 . VAL E . 211 ? -70.595 -76.905 40.278 0.00 0 E -ATOM 17391 C CG2 . VAL E . 211 ? -72.170 -77.067 38.342 0.00 0 E -ATOM 17392 N N . LYS E . 212 ? -67.624 -75.947 38.676 0.00 0 E -ATOM 17393 C CA . LYS E . 212 ? -66.460 -75.917 39.532 0.00 0 E -ATOM 17394 C C . LYS E . 212 ? -66.803 -75.050 40.731 0.00 0 E -ATOM 17395 O O . LYS E . 212 ? -67.536 -74.060 40.620 0.00 0 E -ATOM 17396 C CB . LYS E . 212 ? -65.206 -75.419 38.801 0.00 0 E -ATOM 17397 C CG . LYS E . 212 ? -64.583 -76.425 37.838 0.00 0 E -ATOM 17398 C CD . LYS E . 212 ? -64.296 -77.771 38.488 0.00 0 E -ATOM 17399 C CE . LYS E . 212 ? -63.563 -78.689 37.521 0.00 0 E -ATOM 17400 N NZ . LYS E . 212 ? -64.065 -80.085 37.607 -1.01 0 E -ATOM 17401 N N . SER E . 213 ? -66.269 -75.443 41.879 0.00 0 E -ATOM 17402 C CA . SER E . 213 ? -66.743 -74.936 43.135 0.00 0 E -ATOM 17403 C C . SER E . 213 ? -65.585 -74.868 44.093 0.00 0 E -ATOM 17404 O O . SER E . 213 ? -64.659 -75.656 43.996 0.00 0 E -ATOM 17405 C CB . SER E . 213 ? -67.818 -75.869 43.677 0.00 0 E -ATOM 17406 O OG . SER E . 213 ? -68.445 -75.282 44.792 0.00 0 E -ATOM 17407 N N . PHE E . 214 ? -65.639 -73.909 45.008 0.00 0 E -ATOM 17408 C CA . PHE E . 214 ? -64.614 -73.733 46.025 0.00 0 E -ATOM 17409 C C . PHE E . 214 ? -65.248 -73.336 47.363 0.00 0 E -ATOM 17410 O O . PHE E . 214 ? -66.102 -72.454 47.420 0.00 0 E -ATOM 17411 C CB . PHE E . 214 ? -63.599 -72.680 45.583 0.00 0 E -ATOM 17412 C CG . PHE E . 214 ? -62.769 -72.138 46.709 0.00 0 E -ATOM 17413 C CD1 . PHE E . 214 ? -61.617 -72.806 47.125 0.00 0 E -ATOM 17414 C CD2 . PHE E . 214 ? -63.142 -70.964 47.366 0.00 0 E -ATOM 17415 C CE1 . PHE E . 214 ? -60.844 -72.311 48.169 0.00 0 E -ATOM 17416 C CE2 . PHE E . 214 ? -62.375 -70.464 48.413 0.00 0 E -ATOM 17417 C CZ . PHE E . 214 ? -61.226 -71.142 48.818 0.00 0 E -ATOM 17418 N N . ASN E . 215 ? -64.814 -73.985 48.437 0.00 0 E -ATOM 17419 C CA . ASN E . 215 ? -65.362 -73.734 49.756 0.00 0 E -ATOM 17420 C C . ASN E . 215 ? -64.329 -73.083 50.655 0.00 0 E -ATOM 17421 O O . ASN E . 215 ? -63.222 -73.600 50.847 -2.14 0 E -ATOM 17422 C CB . ASN E . 215 ? -65.853 -75.035 50.370 0.00 0 E -ATOM 17423 C CG . ASN E . 215 ? -66.883 -75.736 49.503 0.00 0 E -ATOM 17424 O OD1 . ASN E . 215 ? -67.761 -75.097 48.918 -4.29 0 E -ATOM 17425 N ND2 . ASN E . 215 ? -66.786 -77.059 49.424 -6.31 0 E -ATOM 17426 N N . ARG E . 216 ? -64.696 -71.939 51.213 0.00 0 E -ATOM 17427 C CA . ARG E . 216 ? -63.761 -71.162 52.006 0.00 0 E -ATOM 17428 C C . ARG E . 216 ? -63.358 -71.931 53.262 0.00 0 E -ATOM 17429 O O . ARG E . 216 ? -62.250 -71.772 53.752 0.00 0 E -ATOM 17430 C CB . ARG E . 216 ? -64.346 -69.778 52.327 0.00 0 E -ATOM 17431 C CG . ARG E . 216 ? -63.350 -68.761 52.876 0.00 0 E -ATOM 17432 C CD . ARG E . 216 ? -63.992 -67.393 53.071 0.00 0 E -ATOM 17433 N NE . ARG E . 216 ? -65.303 -67.485 53.711 0.00 0 E -ATOM 17434 C CZ . ARG E . 216 ? -65.501 -67.500 55.029 0.00 0 E -ATOM 17435 N NH1 . ARG E . 216 ? -64.470 -67.407 55.862 -1.26 0 E -ATOM 17436 N NH2 . ARG E . 216 ? -66.736 -67.599 55.513 0.00 0 E -ATOM 17437 N N . ASN E . 217 ? -64.246 -72.794 53.749 0.00 0 E -ATOM 17438 C CA . ASN E . 217 ? -63.999 -73.532 54.987 0.00 0 E -ATOM 17439 C C . ASN E . 217 ? -63.694 -75.014 54.821 0.00 0 E -ATOM 17440 O O . ASN E . 217 ? -64.370 -75.838 55.413 -1.88 0 E -ATOM 17441 C CB . ASN E . 217 ? -65.205 -73.389 55.908 0.00 0 E -ATOM 17442 C CG . ASN E . 217 ? -65.460 -71.957 56.307 0.00 0 E -ATOM 17443 O OD1 . ASN E . 217 ? -66.589 -71.471 56.206 0.00 0 E -ATOM 17444 N ND2 . ASN E . 217 ? -64.412 -71.269 56.760 0.00 0 E -ATOM 17445 N N . GLU E . 218 ? -62.684 -75.365 54.036 -1.09 0 E -ATOM 17446 C CA . GLU E . 218 ? -62.392 -76.776 53.825 0.00 0 E -ATOM 17447 C C . GLU E . 218 ? -61.123 -77.275 54.499 0.00 0 E -ATOM 17448 O O . GLU E . 218 ? -61.177 -77.761 55.629 -3.62 0 E -ATOM 17449 C CB . GLU E . 218 ? -62.396 -77.136 52.352 0.00 0 E -ATOM 17450 C CG . GLU E . 218 ? -63.713 -77.710 51.875 0.00 0 E -ATOM 17451 C CD . GLU E . 218 ? -63.576 -78.392 50.529 0.00 0 E -ATOM 17452 O OE1 . GLU E . 218 ? -64.044 -77.814 49.528 0.00 0 E -ATOM 17453 O OE2 . GLU E . 218 ? -62.986 -79.491 50.468 0.00 0 E -ATOM 17454 N N . CYS E . 219 ? -59.995 -77.185 53.801 -8.08 0 E -ATOM 17455 C CA . CYS E . 219 ? -58.689 -77.663 54.315 0.00 0 E -ATOM 17456 C C . CYS E . 219 ? -58.699 -79.051 54.985 0.00 0 E -ATOM 17457 O O . CYS E . 219 ? -59.655 -79.806 54.863 -4.02 0 E -ATOM 17458 C CB . CYS E . 219 ? -58.041 -76.619 55.244 0.00 0 E -ATOM 17459 S SG . CYS E . 219 ? -58.490 -76.781 56.985 0.00 0 E -ATOM 17460 N N . GLN F . 1 ? -43.016 -47.784 -2.644 0.00 0 F -ATOM 17461 C CA . GLN F . 1 ? -43.069 -48.238 -1.230 0.00 0 F -ATOM 17462 C C . GLN F . 1 ? -44.002 -47.309 -0.423 0.00 0 F -ATOM 17463 O O . GLN F . 1 ? -43.550 -46.541 0.428 -3.21 0 F -ATOM 17464 C CB . GLN F . 1 ? -41.649 -48.246 -0.663 0.00 0 F -ATOM 17465 C CG . GLN F . 1 ? -41.325 -49.434 0.223 0.00 0 F -ATOM 17466 C CD . GLN F . 1 ? -39.829 -49.599 0.469 0.00 0 F -ATOM 17467 O OE1 . GLN F . 1 ? -38.998 -49.080 -0.285 -0.14 0 F -ATOM 17468 N NE2 . GLN F . 1 ? -39.478 -50.338 1.523 0.00 0 F -ATOM 17469 N N . VAL F . 2 ? -45.302 -47.377 -0.712 -1.09 0 F -ATOM 17470 C CA . VAL F . 2 ? -46.309 -46.510 -0.077 0.00 0 F -ATOM 17471 C C . VAL F . 2 ? -46.406 -46.790 1.421 0.00 0 F -ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F -ATOM 17473 C CB . VAL F . 2 ? -47.709 -46.720 -0.692 0.00 0 F -ATOM 17474 C CG1 . VAL F . 2 ? -48.720 -45.773 -0.070 0.00 0 F -ATOM 17475 C CG2 . VAL F . 2 ? -47.673 -46.534 -2.196 0.00 0 F -ATOM 17476 N N . HIS F . 3 ? -46.276 -45.756 2.245 0.00 0 F -ATOM 17477 C CA . HIS F . 3 ? -46.322 -45.940 3.693 0.00 0 F -ATOM 17478 C C . HIS F . 3 ? -46.932 -44.789 4.433 0.00 0 F -ATOM 17479 O O . HIS F . 3 ? -46.525 -43.636 4.259 0.00 0 F -ATOM 17480 C CB . HIS F . 3 ? -44.931 -46.246 4.241 0.00 0 F -ATOM 17481 C CG . HIS F . 3 ? -44.931 -46.716 5.681 0.00 0 F -ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F -ATOM 17483 C CD2 . HIS F . 3 ? -44.249 -46.239 6.799 0.00 0 F -ATOM 17484 C CE1 . HIS F . 3 ? -45.464 -47.952 7.419 0.00 0 F -ATOM 17485 N NE2 . HIS F . 3 ? -44.598 -47.015 7.844 0.00 0 F -ATOM 17486 N N . LEU F . 4 ? -47.918 -45.100 5.269 -4.37 0 F -ATOM 17487 C CA . LEU F . 4 ? -48.530 -44.110 6.152 0.00 0 F -ATOM 17488 C C . LEU F . 4 ? -48.177 -44.407 7.611 0.00 0 F -ATOM 17489 O O . LEU F . 4 ? -48.685 -45.370 8.179 -1.07 0 F -ATOM 17490 C CB . LEU F . 4 ? -50.054 -44.082 5.968 0.00 0 F -ATOM 17491 C CG . LEU F . 4 ? -50.679 -43.703 4.619 0.00 0 F -ATOM 17492 C CD1 . LEU F . 4 ? -52.187 -43.845 4.688 0.00 0 F -ATOM 17493 C CD2 . LEU F . 4 ? -50.341 -42.285 4.189 0.00 0 F -ATOM 17494 N N . GLN F . 5 ? -47.301 -43.592 8.205 0.00 0 F -ATOM 17495 C CA . GLN F . 5 ? -46.952 -43.708 9.634 0.00 0 F -ATOM 17496 C C . GLN F . 5 ? -47.819 -42.857 10.563 0.00 0 F -ATOM 17497 O O . GLN F . 5 ? -47.844 -41.632 10.453 0.00 0 F -ATOM 17498 C CB . GLN F . 5 ? -45.475 -43.369 9.878 0.00 0 F -ATOM 17499 C CG . GLN F . 5 ? -44.572 -44.583 10.056 0.00 0 F -ATOM 17500 C CD . GLN F . 5 ? -44.997 -45.480 11.209 0.00 0 F -ATOM 17501 O OE1 . GLN F . 5 ? -45.730 -46.453 11.013 0.00 0 F -ATOM 17502 N NE2 . GLN F . 5 ? -44.546 -45.156 12.415 0.00 0 F -ATOM 17503 N N . GLN F . 6 ? -48.516 -43.507 11.487 0.00 0 F -ATOM 17504 C CA . GLN F . 6 ? -49.328 -42.784 12.466 0.00 0 F -ATOM 17505 C C . GLN F . 6 ? -48.594 -42.666 13.799 0.00 0 F -ATOM 17506 O O . GLN F . 6 ? -47.773 -43.525 14.152 -3.62 0 F -ATOM 17507 C CB . GLN F . 6 ? -50.698 -43.450 12.665 0.00 0 F -ATOM 17508 C CG . GLN F . 6 ? -51.494 -43.687 11.381 0.00 0 F -ATOM 17509 C CD . GLN F . 6 ? -52.991 -43.786 11.621 0.00 0 F -ATOM 17510 O OE1 . GLN F . 6 ? -53.575 -42.941 12.295 0.00 0 F -ATOM 17511 N NE2 . GLN F . 6 ? -53.620 -44.813 11.064 0.00 0 F -ATOM 17512 N N . SER F . 7 ? -48.891 -41.595 14.533 0.00 0 F -ATOM 17513 C CA . SER F . 7 ? -48.290 -41.333 15.843 0.00 0 F -ATOM 17514 C C . SER F . 7 ? -48.766 -42.295 16.944 0.00 0 F -ATOM 17515 O O . SER F . 7 ? -49.722 -43.057 16.757 -1.07 0 F -ATOM 17516 C CB . SER F . 7 ? -48.579 -39.901 16.242 0.00 0 F -ATOM 17517 O OG . SER F . 7 ? -49.896 -39.545 15.849 -1.07 0 F -ATOM 17518 N N . GLY F . 8 ? -48.092 -42.247 18.095 0.00 0 F -ATOM 17519 C CA . GLY F . 8 ? -48.304 -43.207 19.190 0.00 0 F -ATOM 17520 C C . GLY F . 8 ? -49.653 -43.130 19.884 0.00 0 F -ATOM 17521 O O . GLY F . 8 ? -50.500 -42.306 19.544 0.00 0 F -ATOM 17522 N N . ALA F . 9 ? -49.849 -44.006 20.862 -5.89 0 F -ATOM 17523 C CA . ALA F . 9 ? -51.087 -44.032 21.642 0.00 0 F -ATOM 17524 C C . ALA F . 9 ? -51.239 -42.787 22.526 0.00 0 F -ATOM 17525 O O . ALA F . 9 ? -50.254 -42.193 22.972 0.00 0 F -ATOM 17526 C CB . ALA F . 9 ? -51.169 -45.308 22.471 0.00 0 F -ATOM 17527 N N . GLU F . 10 ? -52.489 -42.406 22.760 0.00 0 F -ATOM 17528 C CA . GLU F . 10 ? -52.818 -41.187 23.477 0.00 0 F -ATOM 17529 C C . GLU F . 10 ? -53.656 -41.516 24.712 0.00 0 F -ATOM 17530 O O . GLU F . 10 ? -54.587 -42.329 24.646 0.00 0 F -ATOM 17531 C CB . GLU F . 10 ? -53.569 -40.225 22.554 0.00 0 F -ATOM 17532 C CG . GLU F . 10 ? -52.773 -39.742 21.346 0.00 0 F -ATOM 17533 C CD . GLU F . 10 ? -51.681 -38.744 21.705 0.00 0 F -ATOM 17534 O OE1 . GLU F . 10 ? -51.882 -37.953 22.654 -1.62 0 F -ATOM 17535 O OE2 . GLU F . 10 ? -50.619 -38.742 21.035 0.00 0 F -ATOM 17536 N N . LEU F . 11 ? -53.306 -40.884 25.832 -1.09 0 F -ATOM 17537 C CA . LEU F . 11 ? -53.965 -41.101 27.124 0.00 0 F -ATOM 17538 C C . LEU F . 11 ? -54.424 -39.757 27.644 0.00 0 F -ATOM 17539 O O . LEU F . 11 ? -53.656 -39.045 28.286 -2.28 0 F -ATOM 17540 C CB . LEU F . 11 ? -52.999 -41.737 28.138 0.00 0 F -ATOM 17541 C CG . LEU F . 11 ? -52.391 -43.145 27.929 0.00 0 F -ATOM 17542 C CD1 . LEU F . 11 ? -53.438 -44.173 27.495 0.00 0 F -ATOM 17543 C CD2 . LEU F . 11 ? -51.187 -43.160 26.981 0.00 0 F -ATOM 17544 N N . MET F . 12 ? -55.670 -39.404 27.359 0.00 0 F -ATOM 17545 C CA . MET F . 12 ? -56.182 -38.077 27.678 0.00 0 F -ATOM 17546 C C . MET F . 12 ? -57.162 -38.114 28.835 0.00 0 F -ATOM 17547 O O . MET F . 12 ? -57.831 -39.120 29.053 -1.07 0 F -ATOM 17548 C CB . MET F . 12 ? -56.873 -37.461 26.458 0.00 0 F -ATOM 17549 C CG . MET F . 12 ? -56.109 -37.589 25.150 0.00 0 F -ATOM 17550 S SD . MET F . 12 ? -54.408 -37.006 25.242 0.00 0 F -ATOM 17551 C CE . MET F . 12 ? -54.622 -35.265 25.634 0.00 0 F -ATOM 17552 N N . LYS F . 13 ? -57.237 -37.013 29.577 -1.09 0 F -ATOM 17553 C CA . LYS F . 13 ? -58.272 -36.823 30.587 0.00 0 F -ATOM 17554 C C . LYS F . 13 ? -59.499 -36.316 29.833 0.00 0 F -ATOM 17555 O O . LYS F . 13 ? -59.351 -35.688 28.792 0.00 0 F -ATOM 17556 C CB . LYS F . 13 ? -57.820 -35.801 31.641 0.00 0 F -ATOM 17557 C CG . LYS F . 13 ? -56.340 -35.846 32.032 0.00 0 F -ATOM 17558 C CD . LYS F . 13 ? -55.992 -36.902 33.081 0.00 0 F -ATOM 17559 C CE . LYS F . 13 ? -54.476 -37.033 33.213 0.00 0 F -ATOM 17560 N NZ . LYS F . 13 ? -54.003 -38.082 34.169 0.00 0 F -ATOM 17561 N N . PRO F . 14 ? -60.718 -36.595 30.332 0.00 0 F -ATOM 17562 C CA . PRO F . 14 ? -61.905 -36.123 29.596 0.00 0 F -ATOM 17563 C C . PRO F . 14 ? -61.945 -34.599 29.459 0.00 0 F -ATOM 17564 O O . PRO F . 14 ? -61.382 -33.890 30.303 -1.21 0 F -ATOM 17565 C CB . PRO F . 14 ? -63.076 -36.605 30.452 0.00 0 F -ATOM 17566 C CG . PRO F . 14 ? -62.526 -37.718 31.270 0.00 0 F -ATOM 17567 C CD . PRO F . 14 ? -61.081 -37.403 31.510 0.00 0 F -ATOM 17568 N N . GLY F . 15 ? -62.593 -34.107 28.403 -1.09 0 F -ATOM 17569 C CA . GLY F . 15 ? -62.675 -32.669 28.147 0.00 0 F -ATOM 17570 C C . GLY F . 15 ? -61.454 -32.082 27.450 0.00 0 F -ATOM 17571 O O . GLY F . 15 ? -61.545 -31.003 26.860 0.00 0 F -ATOM 17572 N N . ALA F . 16 ? -60.315 -32.783 27.512 0.00 0 F -ATOM 17573 C CA . ALA F . 16 ? -59.089 -32.388 26.807 0.00 0 F -ATOM 17574 C C . ALA F . 16 ? -59.200 -32.461 25.277 0.00 0 F -ATOM 17575 O O . ALA F . 16 ? -60.277 -32.715 24.720 0.00 0 F -ATOM 17576 C CB . ALA F . 16 ? -57.922 -33.231 27.280 0.00 0 F -ATOM 17577 N N . SER F . 17 ? -58.078 -32.229 24.596 0.00 0 F -ATOM 17578 C CA . SER F . 17 ? -58.046 -32.293 23.132 0.00 0 F -ATOM 17579 C C . SER F . 17 ? -56.679 -32.749 22.616 0.00 0 F -ATOM 17580 O O . SER F . 17 ? -55.637 -32.384 23.175 -3.35 0 F -ATOM 17581 C CB . SER F . 17 ? -58.445 -30.951 22.511 0.00 0 F -ATOM 17582 O OG . SER F . 17 ? -57.347 -30.056 22.491 -4.29 0 F -ATOM 17583 N N . VAL F . 18 ? -56.688 -33.545 21.548 0.00 0 F -ATOM 17584 C CA . VAL F . 18 ? -55.440 -34.118 21.031 0.00 0 F -ATOM 17585 C C . VAL F . 18 ? -55.338 -34.066 19.498 0.00 0 F -ATOM 17586 O O . VAL F . 18 ? -56.346 -34.184 18.793 0.00 0 F -ATOM 17587 C CB . VAL F . 18 ? -55.194 -35.544 21.583 0.00 0 F -ATOM 17588 C CG1 . VAL F . 18 ? -56.334 -36.481 21.213 0.00 0 F -ATOM 17589 C CG2 . VAL F . 18 ? -53.857 -36.085 21.106 0.00 0 F -ATOM 17590 N N . LYS F . 19 ? -54.109 -33.867 19.016 -2.61 0 F -ATOM 17591 C CA . LYS F . 19 ? -53.789 -33.876 17.595 0.00 0 F -ATOM 17592 C C . LYS F . 19 ? -53.054 -35.164 17.236 0.00 0 F -ATOM 17593 O O . LYS F . 19 ? -51.970 -35.413 17.741 -0.54 0 F -ATOM 17594 C CB . LYS F . 19 ? -52.908 -32.679 17.257 0.00 0 F -ATOM 17595 C CG . LYS F . 19 ? -53.129 -32.055 15.888 0.00 0 F -ATOM 17596 C CD . LYS F . 19 ? -51.938 -31.180 15.532 0.00 0 F -ATOM 17597 C CE . LYS F . 19 ? -52.379 -29.824 15.006 0.00 0 F -ATOM 17598 N NZ . LYS F . 19 ? -51.319 -28.778 15.149 -1.68 0 F -ATOM 17599 N N . ILE F . 20 ? -53.667 -35.987 16.387 0.00 0 F -ATOM 17600 C CA . ILE F . 20 ? -53.054 -37.210 15.859 0.00 0 F -ATOM 17601 C C . ILE F . 20 ? -52.419 -36.898 14.510 0.00 0 F -ATOM 17602 O O . ILE F . 20 ? -53.006 -36.180 13.690 0.00 0 F -ATOM 17603 C CB . ILE F . 20 ? -54.106 -38.311 15.602 0.00 0 F -ATOM 17604 C CG1 . ILE F . 20 ? -54.922 -38.609 16.849 0.00 0 F -ATOM 17605 C CG2 . ILE F . 20 ? -53.455 -39.598 15.090 0.00 0 F -ATOM 17606 C CD1 . ILE F . 20 ? -56.094 -39.519 16.553 0.00 0 F -ATOM 17607 N N . SER F . 21 ? -51.239 -37.454 14.263 0.00 0 F -ATOM 17608 C CA . SER F . 21 ? -50.609 -37.291 12.960 0.00 0 F -ATOM 17609 C C . SER F . 21 ? -50.593 -38.577 12.106 0.00 0 F -ATOM 17610 O O . SER F . 21 ? -50.649 -39.705 12.624 0.00 0 F -ATOM 17611 C CB . SER F . 21 ? -49.205 -36.714 13.110 0.00 0 F -ATOM 17612 O OG . SER F . 21 ? -48.290 -37.711 13.526 -2.69 0 F -ATOM 17613 N N . CYS F . 22 ? -50.523 -38.366 10.794 0.00 0 F -ATOM 17614 C CA . CYS F . 22 ? -50.455 -39.407 9.787 0.00 0 F -ATOM 17615 C C . CYS F . 22 ? -49.453 -38.905 8.764 0.00 0 F -ATOM 17616 O O . CYS F . 22 ? -49.688 -37.884 8.120 0.00 0 F -ATOM 17617 C CB . CYS F . 22 ? -51.835 -39.571 9.147 0.00 0 F -ATOM 17618 S SG . CYS F . 22 ? -51.972 -40.699 7.740 0.00 0 F -ATOM 17619 N N . LYS F . 23 ? -48.329 -39.602 8.627 0.00 0 F -ATOM 17620 C CA . LYS F . 23 ? -47.279 -39.190 7.702 0.00 0 F -ATOM 17621 C C . LYS F . 23 ? -47.139 -40.103 6.482 0.00 0 F -ATOM 17622 O O . LYS F . 23 ? -46.839 -41.286 6.613 0.00 0 F -ATOM 17623 C CB . LYS F . 23 ? -45.952 -39.113 8.442 0.00 0 F -ATOM 17624 C CG . LYS F . 23 ? -44.791 -38.575 7.623 0.00 0 F -ATOM 17625 C CD . LYS F . 23 ? -43.505 -38.602 8.435 0.00 0 F -ATOM 17626 C CE . LYS F . 23 ? -42.384 -37.875 7.710 0.00 0 F -ATOM 17627 N NZ . LYS F . 23 ? -42.036 -38.622 6.469 -2.61 0 F -ATOM 17628 N N . ALA F . 24 ? -47.333 -39.536 5.295 0.00 0 F -ATOM 17629 C CA . ALA F . 24 ? -47.135 -40.258 4.027 0.00 0 F -ATOM 17630 C C . ALA F . 24 ? -45.678 -40.320 3.551 0.00 0 F -ATOM 17631 O O . ALA F . 24 ? -44.931 -39.358 3.698 0.00 0 F -ATOM 17632 C CB . ALA F . 24 ? -47.988 -39.635 2.942 0.00 0 F -ATOM 17633 N N . THR F . 25 ? -45.281 -41.461 2.995 0.00 0 F -ATOM 17634 C CA . THR F . 25 ? -44.027 -41.573 2.235 0.00 0 F -ATOM 17635 C C . THR F . 25 ? -44.268 -42.429 0.992 0.00 0 F -ATOM 17636 O O . THR F . 25 ? -45.255 -43.180 0.928 0.00 0 F -ATOM 17637 C CB . THR F . 25 ? -42.836 -42.180 3.046 0.00 0 F -ATOM 17638 O OG1 . THR F . 25 ? -43.236 -43.388 3.715 -2.55 0 F -ATOM 17639 C CG2 . THR F . 25 ? -42.282 -41.185 4.053 0.00 0 F -ATOM 17640 N N . GLY F . 26 ? -43.378 -42.288 0.007 0.00 0 F -ATOM 17641 C CA . GLY F . 26 ? -43.317 -43.208 -1.120 0.00 0 F -ATOM 17642 C C . GLY F . 26 ? -44.391 -43.037 -2.176 0.00 0 F -ATOM 17643 O O . GLY F . 26 ? -44.671 -43.969 -2.943 0.00 0 F -ATOM 17644 N N . TYR F . 27 ? -45.005 -41.858 -2.187 -1.09 0 F -ATOM 17645 C CA . TYR F . 27 ? -45.842 -41.381 -3.279 0.00 0 F -ATOM 17646 C C . TYR F . 27 ? -46.020 -39.889 -3.034 0.00 0 F -ATOM 17647 O O . TYR F . 27 ? -45.575 -39.368 -2.017 -5.09 0 F -ATOM 17648 C CB . TYR F . 27 ? -47.194 -42.094 -3.312 0.00 0 F -ATOM 17649 C CG . TYR F . 27 ? -48.134 -41.652 -2.219 0.00 0 F -ATOM 17650 C CD1 . TYR F . 27 ? -49.173 -40.769 -2.486 0.00 0 F -ATOM 17651 C CD2 . TYR F . 27 ? -47.969 -42.099 -0.903 0.00 0 F -ATOM 17652 C CE1 . TYR F . 27 ? -50.025 -40.364 -1.482 0.00 0 F -ATOM 17653 C CE2 . TYR F . 27 ? -48.822 -41.690 0.103 0.00 0 F -ATOM 17654 C CZ . TYR F . 27 ? -49.845 -40.829 -0.191 0.00 0 F -ATOM 17655 O OH . TYR F . 27 ? -50.699 -40.420 0.806 0.00 0 F -ATOM 17656 N N . THR F . 28 ? -46.674 -39.188 -3.942 -1.09 0 F -ATOM 17657 C CA . THR F . 28 ? -46.745 -37.753 -3.776 0.00 0 F -ATOM 17658 C C . THR F . 28 ? -47.968 -37.322 -2.948 0.00 0 F -ATOM 17659 O O . THR F . 28 ? -49.130 -37.570 -3.304 0.00 0 F -ATOM 17660 C CB . THR F . 28 ? -46.585 -37.000 -5.106 0.00 0 F -ATOM 17661 O OG1 . THR F . 28 ? -47.686 -37.305 -5.951 -1.07 0 F -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F -ATOM 17663 N N . PHE F . 29 ? -47.664 -36.669 -1.825 -2.19 0 F -ATOM 17664 C CA . PHE F . 29 ? -48.637 -36.429 -0.784 0.00 0 F -ATOM 17665 C C . PHE F . 29 ? -49.845 -35.692 -1.329 0.00 0 F -ATOM 17666 O O . PHE F . 29 ? -50.970 -36.056 -1.014 0.00 0 F -ATOM 17667 C CB . PHE F . 29 ? -47.976 -35.714 0.401 0.00 0 F -ATOM 17668 C CG . PHE F . 29 ? -48.866 -35.560 1.605 0.00 0 F -ATOM 17669 C CD1 . PHE F . 29 ? -49.599 -36.643 2.103 0.00 0 F -ATOM 17670 C CD2 . PHE F . 29 ? -48.967 -34.327 2.255 0.00 0 F -ATOM 17671 C CE1 . PHE F . 29 ? -50.428 -36.487 3.209 0.00 0 F -ATOM 17672 C CE2 . PHE F . 29 ? -49.781 -34.170 3.370 0.00 0 F -ATOM 17673 C CZ . PHE F . 29 ? -50.519 -35.247 3.844 0.00 0 F -ATOM 17674 N N . THR F . 30 ? -49.619 -34.716 -2.206 0.00 0 F -ATOM 17675 C CA . THR F . 30 ? -50.716 -33.843 -2.682 0.00 0 F -ATOM 17676 C C . THR F . 30 ? -51.644 -34.446 -3.741 0.00 0 F -ATOM 17677 O O . THR F . 30 ? -52.637 -33.822 -4.105 -0.40 0 F -ATOM 17678 C CB . THR F . 30 ? -50.220 -32.477 -3.191 0.00 0 F -ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F -ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F -ATOM 17681 N N . SER F . 31 ? -51.350 -35.648 -4.224 0.00 0 F -ATOM 17682 C CA . SER F . 31 ? -52.213 -36.248 -5.239 0.00 0 F -ATOM 17683 C C . SER F . 31 ? -53.465 -36.873 -4.642 0.00 0 F -ATOM 17684 O O . SER F . 31 ? -54.557 -36.729 -5.180 0.00 0 F -ATOM 17685 C CB . SER F . 31 ? -51.451 -37.291 -6.058 0.00 0 F -ATOM 17686 O OG . SER F . 31 ? -50.743 -36.687 -7.113 -1.07 0 F -ATOM 17687 N N . TYR F . 32 ? -53.291 -37.570 -3.525 0.00 0 F -ATOM 17688 C CA . TYR F . 32 ? -54.351 -38.357 -2.906 0.00 0 F -ATOM 17689 C C . TYR F . 32 ? -54.972 -37.672 -1.704 0.00 0 F -ATOM 17690 O O . TYR F . 32 ? -54.306 -36.938 -0.975 0.00 0 F -ATOM 17691 C CB . TYR F . 32 ? -53.776 -39.678 -2.433 0.00 0 F -ATOM 17692 C CG . TYR F . 32 ? -53.340 -40.613 -3.521 0.00 0 F -ATOM 17693 C CD1 . TYR F . 32 ? -52.200 -40.354 -4.281 0.00 0 F -ATOM 17694 C CD2 . TYR F . 32 ? -54.060 -41.771 -3.779 0.00 0 F -ATOM 17695 C CE1 . TYR F . 32 ? -51.792 -41.229 -5.279 0.00 0 F -ATOM 17696 C CE2 . TYR F . 32 ? -53.670 -42.649 -4.772 0.00 0 F -ATOM 17697 C CZ . TYR F . 32 ? -52.537 -42.380 -5.515 0.00 0 F -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F -ATOM 17699 N N . TRP F . 33 ? -56.254 -37.934 -1.499 0.00 0 F -ATOM 17700 C CA . TRP F . 33 ? -56.957 -37.466 -0.322 0.00 0 F -ATOM 17701 C C . TRP F . 33 ? -56.547 -38.314 0.828 0.00 0 F -ATOM 17702 O O . TRP F . 33 ? -56.251 -39.496 0.648 0.00 0 F -ATOM 17703 C CB . TRP F . 33 ? -58.448 -37.624 -0.513 0.00 0 F -ATOM 17704 C CG . TRP F . 33 ? -59.022 -36.697 -1.538 0.00 0 F -ATOM 17705 C CD1 . TRP F . 33 ? -59.053 -36.870 -2.911 0.00 0 F -ATOM 17706 C CD2 . TRP F . 33 ? -59.698 -35.415 -1.298 0.00 0 F -ATOM 17707 N NE1 . TRP F . 33 ? -59.673 -35.807 -3.523 0.00 0 F -ATOM 17708 C CE2 . TRP F . 33 ? -60.083 -34.904 -2.611 0.00 0 F -ATOM 17709 C CE3 . TRP F . 33 ? -60.001 -34.667 -0.169 0.00 0 F -ATOM 17710 C CZ2 . TRP F . 33 ? -60.741 -33.702 -2.762 0.00 0 F -ATOM 17711 C CZ3 . TRP F . 33 ? -60.654 -33.446 -0.336 0.00 0 F -ATOM 17712 C CH2 . TRP F . 33 ? -61.022 -32.981 -1.602 0.00 0 F -ATOM 17713 N N . ILE F . 34 ? -56.513 -37.721 2.018 0.00 0 F -ATOM 17714 C CA . ILE F . 34 ? -56.405 -38.491 3.250 0.00 0 F -ATOM 17715 C C . ILE F . 34 ? -57.803 -38.839 3.775 0.00 0 F -ATOM 17716 O O . ILE F . 34 ? -58.667 -37.973 3.885 0.00 0 F -ATOM 17717 C CB . ILE F . 34 ? -55.610 -37.740 4.333 0.00 0 F -ATOM 17718 C CG1 . ILE F . 34 ? -54.122 -37.697 3.980 0.00 0 F -ATOM 17719 C CG2 . ILE F . 34 ? -55.826 -38.372 5.703 0.00 0 F -ATOM 17720 C CD1 . ILE F . 34 ? -53.442 -39.046 3.864 0.00 0 F -ATOM 17721 N N . GLU F . 35 ? -58.029 -40.108 4.085 0.00 0 F -ATOM 17722 C CA . GLU F . 35 ? -59.282 -40.515 4.694 0.00 0 F -ATOM 17723 C C . GLU F . 35 ? -59.065 -40.708 6.188 0.00 0 F -ATOM 17724 O O . GLU F . 35 ? -58.003 -41.161 6.607 0.00 0 F -ATOM 17725 C CB . GLU F . 35 ? -59.790 -41.799 4.043 0.00 0 F -ATOM 17726 C CG . GLU F . 35 ? -59.931 -41.705 2.534 0.00 0 F -ATOM 17727 C CD . GLU F . 35 ? -60.930 -40.633 2.093 0.00 0 F -ATOM 17728 O OE1 . GLU F . 35 ? -62.059 -40.568 2.653 0.00 0 F -ATOM 17729 O OE2 . GLU F . 35 ? -60.580 -39.853 1.171 0.00 0 F -ATOM 17730 N N . TRP F . 36 ? -60.050 -40.329 6.994 0.00 0 F -ATOM 17731 C CA . TRP F . 36 ? -59.956 -40.539 8.436 0.00 0 F -ATOM 17732 C C . TRP F . 36 ? -61.052 -41.445 8.901 0.00 0 F -ATOM 17733 O O . TRP F . 36 ? -62.238 -41.134 8.734 0.00 0 F -ATOM 17734 C CB . TRP F . 36 ? -59.971 -39.210 9.191 0.00 0 F -ATOM 17735 C CG . TRP F . 36 ? -58.667 -38.447 9.089 0.00 0 F -ATOM 17736 C CD1 . TRP F . 36 ? -58.385 -37.347 8.287 0.00 0 F -ATOM 17737 C CD2 . TRP F . 36 ? -57.418 -38.714 9.815 0.00 0 F -ATOM 17738 N NE1 . TRP F . 36 ? -57.094 -36.929 8.465 0.00 0 F -ATOM 17739 C CE2 . TRP F . 36 ? -56.460 -37.699 9.367 0.00 0 F -ATOM 17740 C CE3 . TRP F . 36 ? -57.018 -39.648 10.759 0.00 0 F -ATOM 17741 C CZ2 . TRP F . 36 ? -55.165 -37.651 9.846 0.00 0 F -ATOM 17742 C CZ3 . TRP F . 36 ? -55.705 -39.591 11.234 0.00 0 F -ATOM 17743 C CH2 . TRP F . 36 ? -54.801 -38.619 10.782 0.00 0 F -ATOM 17744 N N . VAL F . 37 ? -60.648 -42.580 9.477 0.00 0 F -ATOM 17745 C CA . VAL F . 37 ? -61.576 -43.630 9.930 0.00 0 F -ATOM 17746 C C . VAL F . 37 ? -61.455 -43.962 11.426 0.00 0 F -ATOM 17747 O O . VAL F . 37 ? -60.369 -44.263 11.930 0.00 0 F -ATOM 17748 C CB . VAL F . 37 ? -61.387 -44.931 9.126 0.00 0 F -ATOM 17749 C CG1 . VAL F . 37 ? -62.367 -45.998 9.593 0.00 0 F -ATOM 17750 C CG2 . VAL F . 37 ? -61.538 -44.660 7.637 0.00 0 F -ATOM 17751 N N . LYS F . 38 ? -62.590 -43.922 12.113 0.00 0 F -ATOM 17752 C CA . LYS F . 38 ? -62.661 -44.240 13.537 0.00 0 F -ATOM 17753 C C . LYS F . 38 ? -63.104 -45.667 13.718 0.00 0 F -ATOM 17754 O O . LYS F . 38 ? -63.963 -46.142 12.982 0.00 0 F -ATOM 17755 C CB . LYS F . 38 ? -63.684 -43.333 14.223 0.00 0 F -ATOM 17756 C CG . LYS F . 38 ? -63.849 -43.566 15.713 0.00 0 F -ATOM 17757 C CD . LYS F . 38 ? -64.939 -42.672 16.254 0.00 0 F -ATOM 17758 C CE . LYS F . 38 ? -64.901 -42.604 17.766 0.00 0 F -ATOM 17759 N NZ . LYS F . 38 ? -66.030 -41.736 18.185 -3.28 0 F -ATOM 17760 N N . GLN F . 39 ? -62.545 -46.338 14.715 0.00 0 F -ATOM 17761 C CA . GLN F . 39 ? -62.986 -47.685 15.049 0.00 0 F -ATOM 17762 C C . GLN F . 39 ? -63.144 -47.927 16.548 0.00 0 F -ATOM 17763 O O . GLN F . 39 ? -62.151 -48.034 17.265 -1.07 0 F -ATOM 17764 C CB . GLN F . 39 ? -62.022 -48.707 14.474 0.00 0 F -ATOM 17765 C CG . GLN F . 39 ? -62.538 -50.122 14.625 0.00 0 F -ATOM 17766 C CD . GLN F . 39 ? -61.471 -51.162 14.384 0.00 0 F -ATOM 17767 O OE1 . GLN F . 39 ? -60.290 -50.960 14.697 -0.54 0 F -ATOM 17768 N NE2 . GLN F . 39 ? -61.883 -52.294 13.829 -3.45 0 F -ATOM 17769 N N . ARG F . 40 ? -64.388 -48.016 17.011 -2.19 0 F -ATOM 17770 C CA . ARG F . 40 ? -64.685 -48.391 18.403 0.00 0 F -ATOM 17771 C C . ARG F . 40 ? -64.868 -49.910 18.512 0.00 0 F -ATOM 17772 O O . ARG F . 40 ? -65.508 -50.523 17.650 -1.07 0 F -ATOM 17773 C CB . ARG F . 40 ? -65.944 -47.668 18.944 0.00 0 F -ATOM 17774 C CG . ARG F . 40 ? -65.710 -46.242 19.417 0.00 0 F -ATOM 17775 C CD . ARG F . 40 ? -66.782 -45.723 20.375 0.00 0 F -ATOM 17776 N NE . ARG F . 40 ? -68.150 -45.721 19.841 0.00 0 F -ATOM 17777 C CZ . ARG F . 40 ? -68.612 -44.934 18.861 0.00 0 F -ATOM 17778 N NH1 . ARG F . 40 ? -67.829 -44.059 18.241 -4.37 0 F -ATOM 17779 N NH2 . ARG F . 40 ? -69.877 -45.036 18.475 -0.59 0 F -ATOM 17780 N N . PRO F . 41 ? -64.318 -50.523 19.580 0.00 0 F -ATOM 17781 C CA . PRO F . 41 ? -64.451 -51.967 19.816 0.00 0 F -ATOM 17782 C C . PRO F . 41 ? -65.809 -52.593 19.433 0.00 0 F -ATOM 17783 O O . PRO F . 41 ? -65.833 -53.679 18.849 0.00 0 F -ATOM 17784 C CB . PRO F . 41 ? -64.196 -52.083 21.313 0.00 0 F -ATOM 17785 C CG . PRO F . 41 ? -63.202 -50.995 21.588 0.00 0 F -ATOM 17786 C CD . PRO F . 41 ? -63.422 -49.900 20.577 0.00 0 F -ATOM 17787 N N . GLY F . 42 ? -66.918 -51.919 19.725 0.00 0 F -ATOM 17788 C CA . GLY F . 42 ? -68.225 -52.507 19.443 0.00 0 F -ATOM 17789 C C . GLY F . 42 ? -69.115 -51.770 18.463 0.00 0 F -ATOM 17790 O O . GLY F . 42 ? -70.340 -51.921 18.503 0.00 0 F -ATOM 17791 N N . HIS F . 43 ? -68.515 -50.982 17.573 0.00 0 F -ATOM 17792 C CA . HIS F . 43 ? -69.302 -50.142 16.658 0.00 0 F -ATOM 17793 C C . HIS F . 43 ? -68.855 -50.174 15.219 0.00 0 F -ATOM 17794 O O . HIS F . 43 ? -68.999 -49.178 14.502 -4.29 0 F -ATOM 17795 C CB . HIS F . 43 ? -69.350 -48.706 17.171 0.00 0 F -ATOM 17796 C CG . HIS F . 43 ? -70.196 -48.529 18.409 0.00 0 F -ATOM 17797 N ND1 . HIS F . 43 ? -71.525 -48.314 18.352 -2.35 0 F -ATOM 17798 C CD2 . HIS F . 43 ? -69.855 -48.543 19.762 0.00 0 F -ATOM 17799 C CE1 . HIS F . 43 ? -72.012 -48.193 19.603 0.00 0 F -ATOM 17800 N NE2 . HIS F . 43 ? -70.989 -48.332 20.464 0.00 0 F -ATOM 17801 N N . GLY F . 44 ? -68.325 -51.313 14.776 -1.51 0 F -ATOM 17802 C CA . GLY F . 44 ? -67.898 -51.476 13.391 0.00 0 F -ATOM 17803 C C . GLY F . 44 ? -66.836 -50.473 12.990 0.00 0 F -ATOM 17804 O O . GLY F . 44 ? -65.753 -50.439 13.587 -1.07 0 F -ATOM 17805 N N . LEU F . 45 ? -67.153 -49.659 11.979 -1.09 0 F -ATOM 17806 C CA . LEU F . 45 ? -66.219 -48.657 11.451 0.00 0 F -ATOM 17807 C C . LEU F . 45 ? -66.919 -47.365 11.073 0.00 0 F -ATOM 17808 O O . LEU F . 45 ? -68.033 -47.386 10.548 0.00 0 F -ATOM 17809 C CB . LEU F . 45 ? -65.495 -49.184 10.214 0.00 0 F -ATOM 17810 C CG . LEU F . 45 ? -64.260 -50.072 10.348 0.00 0 F -ATOM 17811 C CD1 . LEU F . 45 ? -63.784 -50.465 8.963 0.00 0 F -ATOM 17812 C CD2 . LEU F . 45 ? -63.141 -49.370 11.085 0.00 0 F -ATOM 17813 N N . GLU F . 46 ? -66.252 -46.238 11.311 0.00 0 F -ATOM 17814 C CA . GLU F . 46 ? -66.862 -44.937 11.056 0.00 0 F -ATOM 17815 C C . GLU F . 46 ? -65.984 -44.043 10.212 0.00 0 F -ATOM 17816 O O . GLU F . 46 ? -64.785 -43.899 10.468 0.00 0 F -ATOM 17817 C CB . GLU F . 46 ? -67.201 -44.233 12.364 0.00 0 F -ATOM 17818 C CG . GLU F . 46 ? -68.430 -43.341 12.291 0.00 0 F -ATOM 17819 C CD . GLU F . 46 ? -69.082 -43.127 13.653 0.00 0 F -ATOM 17820 O OE1 . GLU F . 46 ? -70.207 -42.586 13.681 0.00 0 F -ATOM 17821 O OE2 . GLU F . 46 ? -68.482 -43.499 14.695 -3.21 0 F -ATOM 17822 N N . TRP F . 47 ? -66.598 -43.448 9.198 -1.09 0 F -ATOM 17823 C CA . TRP F . 47 ? -65.915 -42.496 8.343 0.00 0 F -ATOM 17824 C C . TRP F . 47 ? -66.033 -41.129 8.948 0.00 0 F -ATOM 17825 O O . TRP F . 47 ? -67.120 -40.708 9.330 0.00 0 F -ATOM 17826 C CB . TRP F . 47 ? -66.500 -42.529 6.934 0.00 0 F -ATOM 17827 C CG . TRP F . 47 ? -65.710 -41.671 5.989 0.00 0 F -ATOM 17828 C CD1 . TRP F . 47 ? -64.443 -41.927 5.450 0.00 0 F -ATOM 17829 C CD2 . TRP F . 47 ? -66.087 -40.356 5.478 0.00 0 F -ATOM 17830 N NE1 . TRP F . 47 ? -64.032 -40.889 4.658 0.00 0 F -ATOM 17831 C CE2 . TRP F . 47 ? -64.971 -39.910 4.632 0.00 0 F -ATOM 17832 C CE3 . TRP F . 47 ? -67.192 -39.534 5.629 0.00 0 F -ATOM 17833 C CZ2 . TRP F . 47 ? -64.996 -38.697 3.974 0.00 0 F -ATOM 17834 C CZ3 . TRP F . 47 ? -67.200 -38.310 4.969 0.00 0 F -ATOM 17835 C CH2 . TRP F . 47 ? -66.132 -37.904 4.161 0.00 0 F -ATOM 17836 N N . LEU F . 48 ? -64.917 -40.425 9.066 0.00 0 F -ATOM 17837 C CA . LEU F . 48 ? -64.912 -39.145 9.764 0.00 0 F -ATOM 17838 C C . LEU F . 48 ? -64.924 -37.993 8.783 0.00 0 F -ATOM 17839 O O . LEU F . 48 ? -65.803 -37.132 8.846 0.00 0 F -ATOM 17840 C CB . LEU F . 48 ? -63.712 -39.036 10.712 0.00 0 F -ATOM 17841 C CG . LEU F . 48 ? -63.659 -40.092 11.817 0.00 0 F -ATOM 17842 C CD1 . LEU F . 48 ? -62.411 -39.951 12.654 0.00 0 F -ATOM 17843 C CD2 . LEU F . 48 ? -64.872 -40.021 12.715 0.00 0 F -ATOM 17844 N N . GLY F . 49 ? -63.944 -38.003 7.877 0.00 0 F -ATOM 17845 C CA . GLY F . 49 ? -63.763 -36.977 6.859 0.00 0 F -ATOM 17846 C C . GLY F . 49 ? -62.584 -37.250 5.933 0.00 0 F -ATOM 17847 O O . GLY F . 49 ? -61.857 -38.249 6.092 0.00 0 F -ATOM 17848 N N . GLU F . 50 ? -62.406 -36.365 4.951 0.00 0 F -ATOM 17849 C CA . GLU F . 50 ? -61.267 -36.432 4.033 0.00 0 F -ATOM 17850 C C . GLU F . 50 ? -60.715 -35.045 3.731 0.00 0 F -ATOM 17851 O O . GLU F . 50 ? -61.445 -34.049 3.785 0.00 0 F -ATOM 17852 C CB . GLU F . 50 ? -61.635 -37.167 2.739 0.00 0 F -ATOM 17853 C CG . GLU F . 50 ? -62.795 -36.581 1.949 0.00 0 F -ATOM 17854 C CD . GLU F . 50 ? -63.003 -37.266 0.604 0.00 0 F -ATOM 17855 O OE1 . GLU F . 50 ? -62.399 -38.332 0.369 0.00 0 F -ATOM 17856 O OE2 . GLU F . 50 ? -63.775 -36.743 -0.229 0.00 0 F -ATOM 17857 N N . ILE F . 51 ? -59.428 -34.978 3.411 0.00 0 F -ATOM 17858 C CA . ILE F . 51 ? -58.771 -33.697 3.162 0.00 0 F -ATOM 17859 C C . ILE F . 51 ? -57.673 -33.859 2.102 0.00 0 F -ATOM 17860 O O . ILE F . 51 ? -56.966 -34.875 2.091 0.00 0 F -ATOM 17861 C CB . ILE F . 51 ? -58.245 -33.080 4.490 0.00 0 F -ATOM 17862 C CG1 . ILE F . 51 ? -57.501 -31.761 4.263 0.00 0 F -ATOM 17863 C CG2 . ILE F . 51 ? -57.400 -34.082 5.277 0.00 0 F -ATOM 17864 C CD1 . ILE F . 51 ? -57.381 -30.915 5.511 0.00 0 F -ATOM 17865 N N . LEU F . 52 ? -57.562 -32.876 1.199 0.00 0 F -ATOM 17866 C CA . LEU F . 52 ? -56.570 -32.899 0.115 0.00 0 F -ATOM 17867 C C . LEU F . 52 ? -55.398 -31.976 0.406 0.00 0 F -ATOM 17868 O O . LEU F . 52 ? -55.505 -30.767 0.223 0.00 0 F -ATOM 17869 C CB . LEU F . 52 ? -57.220 -32.527 -1.222 0.00 0 F -ATOM 17870 C CG . LEU F . 52 ? -56.402 -32.713 -2.512 0.00 0 F -ATOM 17871 C CD1 . LEU F . 52 ? -56.072 -34.177 -2.776 0.00 0 F -ATOM 17872 C CD2 . LEU F . 52 ? -57.139 -32.118 -3.703 0.00 0 F -ATOM 17873 N N . PRO F . 53 ? -54.270 -32.551 0.853 0.00 0 F -ATOM 17874 C CA . PRO F . 53 ? -53.062 -31.855 1.320 0.00 0 F -ATOM 17875 C C . PRO F . 53 ? -52.730 -30.490 0.670 0.00 0 F -ATOM 17876 O O . PRO F . 53 ? -52.490 -29.509 1.380 -0.81 0 F -ATOM 17877 C CB . PRO F . 53 ? -51.961 -32.884 1.055 0.00 0 F -ATOM 17878 C CG . PRO F . 53 ? -52.641 -34.187 1.288 0.00 0 F -ATOM 17879 C CD . PRO F . 53 ? -54.105 -34.014 0.957 0.00 0 F -ATOM 17880 N N . GLY F . 54 ? -52.713 -30.414 -0.653 0.00 0 F -ATOM 17881 C CA . GLY F . 54 ? -52.321 -29.162 -1.309 0.00 0 F -ATOM 17882 C C . GLY F . 54 ? -53.320 -28.034 -1.091 0.00 0 F -ATOM 17883 O O . GLY F . 54 ? -52.956 -26.928 -0.708 0.00 0 F -ATOM 17884 N N . SER F . 55 ? -54.587 -28.344 -1.337 0.00 0 F -ATOM 17885 C CA . SER F . 55 ? -55.671 -27.386 -1.310 0.00 0 F -ATOM 17886 C C . SER F . 55 ? -56.088 -27.099 0.113 0.00 0 F -ATOM 17887 O O . SER F . 55 ? -55.356 -27.399 1.055 -2.69 0 F -ATOM 17888 C CB . SER F . 55 ? -56.852 -27.995 -2.041 0.00 0 F -ATOM 17889 O OG . SER F . 55 ? -57.175 -29.258 -1.477 0.00 0 F -ATOM 17890 N N . GLY F . 56 ? -57.273 -26.519 0.267 -1.51 0 F -ATOM 17891 C CA . GLY F . 56 ? -57.904 -26.403 1.575 0.00 0 F -ATOM 17892 C C . GLY F . 56 ? -59.273 -27.061 1.565 0.00 0 F -ATOM 17893 O O . GLY F . 56 ? -60.171 -26.644 2.305 -0.40 0 F -ATOM 17894 N N . TYR F . 57 ? -59.435 -28.082 0.716 0.00 0 F -ATOM 17895 C CA . TYR F . 57 ? -60.712 -28.781 0.548 0.00 0 F -ATOM 17896 C C . TYR F . 57 ? -60.887 -29.826 1.635 0.00 0 F -ATOM 17897 O O . TYR F . 57 ? -59.977 -30.611 1.913 0.00 0 F -ATOM 17898 C CB . TYR F . 57 ? -60.808 -29.441 -0.837 0.00 0 F -ATOM 17899 C CG . TYR F . 57 ? -60.599 -28.498 -2.018 0.00 0 F -ATOM 17900 C CD1 . TYR F . 57 ? -61.095 -27.192 -1.988 0.00 0 F -ATOM 17901 C CD2 . TYR F . 57 ? -59.928 -28.920 -3.174 0.00 0 F -ATOM 17902 C CE1 . TYR F . 57 ? -60.911 -26.325 -3.053 0.00 0 F -ATOM 17903 C CE2 . TYR F . 57 ? -59.740 -28.055 -4.247 0.00 0 F -ATOM 17904 C CZ . TYR F . 57 ? -60.236 -26.758 -4.179 0.00 0 F -ATOM 17905 O OH . TYR F . 57 ? -60.080 -25.871 -5.220 0.00 0 F -ATOM 17906 N N . ILE F . 58 ? -62.053 -29.815 2.268 0.00 0 F -ATOM 17907 C CA . ILE F . 58 ? -62.376 -30.794 3.303 0.00 0 F -ATOM 17908 C C . ILE F . 58 ? -63.803 -31.298 3.107 0.00 0 F -ATOM 17909 O O . ILE F . 58 ? -64.669 -30.571 2.600 -0.54 0 F -ATOM 17910 C CB . ILE F . 58 ? -62.236 -30.231 4.738 0.00 0 F -ATOM 17911 C CG1 . ILE F . 58 ? -60.998 -29.361 4.889 0.00 0 F -ATOM 17912 C CG2 . ILE F . 58 ? -62.161 -31.358 5.755 0.00 0 F -ATOM 17913 C CD1 . ILE F . 58 ? -60.726 -28.967 6.322 0.00 0 F -ATOM 17914 N N . HIS F . 59 ? -64.030 -32.553 3.493 0.00 0 F -ATOM 17915 C CA . HIS F . 59 ? -65.360 -33.123 3.532 0.00 0 F -ATOM 17916 C C . HIS F . 59 ? -65.516 -33.884 4.808 0.00 0 F -ATOM 17917 O O . HIS F . 59 ? -64.826 -34.878 5.032 0.00 0 F -ATOM 17918 C CB . HIS F . 59 ? -65.634 -33.972 2.294 0.00 0 F -ATOM 17919 C CG . HIS F . 59 ? -65.678 -33.167 1.018 0.00 0 F -ATOM 17920 N ND1 . HIS F . 59 ? -66.775 -32.496 0.624 -0.59 0 F -ATOM 17921 C CD2 . HIS F . 59 ? -64.695 -32.899 0.070 0.00 0 F -ATOM 17922 C CE1 . HIS F . 59 ? -66.520 -31.851 -0.531 0.00 0 F -ATOM 17923 N NE2 . HIS F . 59 ? -65.247 -32.099 -0.871 0.00 0 F -ATOM 17924 N N . TYR F . 60 ? -66.410 -33.370 5.660 -2.61 0 F -ATOM 17925 C CA . TYR F . 60 ? -66.679 -33.870 7.012 0.00 0 F -ATOM 17926 C C . TYR F . 60 ? -67.898 -34.766 6.996 0.00 0 F -ATOM 17927 O O . TYR F . 60 ? -68.801 -34.586 6.181 0.00 0 F -ATOM 17928 C CB . TYR F . 60 ? -66.985 -32.699 7.968 0.00 0 F -ATOM 17929 C CG . TYR F . 60 ? -65.787 -31.897 8.432 0.00 0 F -ATOM 17930 C CD1 . TYR F . 60 ? -65.515 -30.629 7.905 0.00 0 F -ATOM 17931 C CD2 . TYR F . 60 ? -64.924 -32.402 9.406 0.00 0 F -ATOM 17932 C CE1 . TYR F . 60 ? -64.408 -29.895 8.333 0.00 0 F -ATOM 17933 C CE2 . TYR F . 60 ? -63.822 -31.678 9.845 0.00 0 F -ATOM 17934 C CZ . TYR F . 60 ? -63.556 -30.428 9.310 0.00 0 F -ATOM 17935 O OH . TYR F . 60 ? -62.442 -29.730 9.759 -1.48 0 F -ATOM 17936 N N . ASN F . 61 ? -67.936 -35.729 7.907 0.00 0 F -ATOM 17937 C CA . ASN F . 61 ? -69.188 -36.365 8.255 0.00 0 F -ATOM 17938 C C . ASN F . 61 ? -69.816 -35.450 9.299 0.00 0 F -ATOM 17939 O O . ASN F . 61 ? -69.174 -35.115 10.292 0.00 0 F -ATOM 17940 C CB . ASN F . 61 ? -68.929 -37.766 8.798 0.00 0 F -ATOM 17941 C CG . ASN F . 61 ? -70.096 -38.328 9.587 0.00 0 F -ATOM 17942 O OD1 . ASN F . 61 ? -71.144 -37.699 9.722 0.00 0 F -ATOM 17943 N ND2 . ASN F . 61 ? -69.908 -39.523 10.125 -6.98 0 F -ATOM 17944 N N . GLU F . 62 ? -71.060 -35.041 9.056 -1.09 0 F -ATOM 17945 C CA . GLU F . 62 ? -71.752 -34.024 9.858 0.00 0 F -ATOM 17946 C C . GLU F . 62 ? -71.796 -34.344 11.339 0.00 0 F -ATOM 17947 O O . GLU F . 62 ? -71.759 -33.441 12.178 -1.88 0 F -ATOM 17948 C CB . GLU F . 62 ? -73.166 -33.801 9.333 0.00 0 F -ATOM 17949 C CG . GLU F . 62 ? -73.226 -32.950 8.075 0.00 0 F -ATOM 17950 C CD . GLU F . 62 ? -73.451 -31.482 8.377 0.00 0 F -ATOM 17951 O OE1 . GLU F . 62 ? -72.499 -30.679 8.231 -3.21 0 F -ATOM 17952 O OE2 . GLU F . 62 ? -74.588 -31.131 8.767 0.00 0 F -ATOM 17953 N N . LYS F . 63 ? -71.854 -35.632 11.657 0.00 0 F -ATOM 17954 C CA . LYS F . 63 ? -71.813 -36.094 13.040 0.00 0 F -ATOM 17955 C C . LYS F . 63 ? -70.603 -35.531 13.813 0.00 0 F -ATOM 17956 O O . LYS F . 63 ? -70.683 -35.313 15.021 -4.43 0 F -ATOM 17957 C CB . LYS F . 63 ? -71.833 -37.629 13.066 0.00 0 F -ATOM 17958 C CG . LYS F . 63 ? -72.052 -38.264 14.436 0.00 0 F -ATOM 17959 C CD . LYS F . 63 ? -72.262 -39.775 14.326 0.00 0 F -ATOM 17960 C CE . LYS F . 63 ? -71.805 -40.526 15.578 0.00 0 F -ATOM 17961 N NZ . LYS F . 63 ? -72.846 -40.630 16.637 0.00 0 F -ATOM 17962 N N . PHE F . 64 ? -69.508 -35.259 13.104 0.00 0 F -ATOM 17963 C CA . PHE F . 64 ? -68.222 -34.952 13.725 0.00 0 F -ATOM 17964 C C . PHE F . 64 ? -67.732 -33.518 13.534 0.00 0 F -ATOM 17965 O O . PHE F . 64 ? -66.589 -33.201 13.895 0.00 0 F -ATOM 17966 C CB . PHE F . 64 ? -67.166 -35.932 13.223 0.00 0 F -ATOM 17967 C CG . PHE F . 64 ? -67.319 -37.306 13.780 0.00 0 F -ATOM 17968 C CD1 . PHE F . 64 ? -68.183 -38.214 13.191 0.00 0 F -ATOM 17969 C CD2 . PHE F . 64 ? -66.602 -37.692 14.908 0.00 0 F -ATOM 17970 C CE1 . PHE F . 64 ? -68.339 -39.487 13.724 0.00 0 F -ATOM 17971 C CE2 . PHE F . 64 ? -66.747 -38.964 15.445 0.00 0 F -ATOM 17972 C CZ . PHE F . 64 ? -67.621 -39.866 14.853 0.00 0 F -ATOM 17973 N N . LYS F . 65 ? -68.585 -32.655 12.976 0.00 0 F -ATOM 17974 C CA . LYS F . 65 ? -68.283 -31.222 12.907 0.00 0 F -ATOM 17975 C C . LYS F . 65 ? -68.185 -30.622 14.301 0.00 0 F -ATOM 17976 O O . LYS F . 65 ? -69.000 -30.921 15.177 0.00 0 F -ATOM 17977 C CB . LYS F . 65 ? -69.314 -30.459 12.073 0.00 0 F -ATOM 17978 C CG . LYS F . 65 ? -68.891 -30.266 10.622 0.00 0 F -ATOM 17979 C CD . LYS F . 65 ? -69.733 -29.212 9.920 0.00 0 F -ATOM 17980 C CE . LYS F . 65 ? -69.578 -29.301 8.408 0.00 0 F -ATOM 17981 N NZ . LYS F . 65 ? -68.237 -28.853 7.943 0.00 0 F -ATOM 17982 N N . GLY F . 66 ? -67.170 -29.786 14.501 -2.19 0 F -ATOM 17983 C CA . GLY F . 66 ? -66.893 -29.209 15.811 0.00 0 F -ATOM 17984 C C . GLY F . 66 ? -66.063 -30.152 16.659 0.00 0 F -ATOM 17985 O O . GLY F . 66 ? -65.344 -29.715 17.556 -2.55 0 F -ATOM 17986 N N . LYS F . 67 ? -66.157 -31.448 16.365 0.00 0 F -ATOM 17987 C CA . LYS F . 67 ? -65.412 -32.470 17.087 0.00 0 F -ATOM 17988 C C . LYS F . 67 ? -64.038 -32.714 16.481 0.00 0 F -ATOM 17989 O O . LYS F . 67 ? -63.014 -32.594 17.165 0.00 0 F -ATOM 17990 C CB . LYS F . 67 ? -66.202 -33.777 17.122 0.00 0 F -ATOM 17991 C CG . LYS F . 67 ? -65.384 -34.984 17.572 0.00 0 F -ATOM 17992 C CD . LYS F . 67 ? -65.077 -34.962 19.062 0.00 0 F -ATOM 17993 C CE . LYS F . 67 ? -66.294 -35.362 19.884 0.00 0 F -ATOM 17994 N NZ . LYS F . 67 ? -66.116 -34.983 21.311 -1.26 0 F -ATOM 17995 N N . ALA F . 68 ? -64.035 -33.085 15.202 0.00 0 F -ATOM 17996 C CA . ALA F . 68 ? -62.808 -33.354 14.460 0.00 0 F -ATOM 17997 C C . ALA F . 68 ? -62.431 -32.148 13.599 0.00 0 F -ATOM 17998 O O . ALA F . 68 ? -63.293 -31.536 12.950 0.00 0 F -ATOM 17999 C CB . ALA F . 68 ? -62.973 -34.596 13.603 0.00 0 F -ATOM 18000 N N . THR F . 69 ? -61.146 -31.806 13.612 0.00 0 F -ATOM 18001 C CA . THR F . 69 ? -60.616 -30.709 12.807 0.00 0 F -ATOM 18002 C C . THR F . 69 ? -59.504 -31.241 11.922 0.00 0 F -ATOM 18003 O O . THR F . 69 ? -58.545 -31.855 12.427 0.00 0 F -ATOM 18004 C CB . THR F . 69 ? -59.990 -29.609 13.679 0.00 0 F -ATOM 18005 O OG1 . THR F . 69 ? -60.698 -29.502 14.924 -3.62 0 F -ATOM 18006 C CG2 . THR F . 69 ? -59.991 -28.281 12.937 0.00 0 F -ATOM 18007 N N . PHE F . 70 ? -59.607 -30.996 10.615 0.00 0 F -ATOM 18008 C CA . PHE F . 70 ? -58.600 -31.522 9.689 0.00 0 F -ATOM 18009 C C . PHE F . 70 ? -57.622 -30.470 9.158 0.00 0 F -ATOM 18010 O O . PHE F . 70 ? -58.027 -29.434 8.614 0.00 0 F -ATOM 18011 C CB . PHE F . 70 ? -59.258 -32.301 8.540 0.00 0 F -ATOM 18012 C CG . PHE F . 70 ? -60.143 -33.433 8.993 0.00 0 F -ATOM 18013 C CD1 . PHE F . 70 ? -59.638 -34.468 9.765 0.00 0 F -ATOM 18014 C CD2 . PHE F . 70 ? -61.469 -33.470 8.631 0.00 0 F -ATOM 18015 C CE1 . PHE F . 70 ? -60.450 -35.510 10.189 0.00 0 F -ATOM 18016 C CE2 . PHE F . 70 ? -62.285 -34.511 9.038 0.00 0 F -ATOM 18017 C CZ . PHE F . 70 ? -61.777 -35.534 9.821 0.00 0 F -ATOM 18018 N N . THR F . 71 ? -56.332 -30.738 9.347 0.00 0 F -ATOM 18019 C CA . THR F . 71 ? -55.268 -29.977 8.690 0.00 0 F -ATOM 18020 C C . THR F . 71 ? -54.241 -30.923 8.072 0.00 0 F -ATOM 18021 O O . THR F . 71 ? -54.167 -32.107 8.436 0.00 0 F -ATOM 18022 C CB . THR F . 71 ? -54.511 -29.035 9.652 0.00 0 F -ATOM 18023 O OG1 . THR F . 71 ? -53.871 -29.801 10.681 -1.07 0 F -ATOM 18024 C CG2 . THR F . 71 ? -55.433 -28.001 10.263 0.00 0 F -ATOM 18025 N N . THR F . 72 ? -53.454 -30.394 7.136 0.00 0 F -ATOM 18026 C CA . THR F . 72 ? -52.321 -31.116 6.562 0.00 0 F -ATOM 18027 C C . THR F . 72 ? -51.141 -30.166 6.494 0.00 0 F -ATOM 18028 O O . THR F . 72 ? -51.291 -28.969 6.736 0.00 0 F -ATOM 18029 C CB . THR F . 72 ? -52.624 -31.619 5.145 0.00 0 F -ATOM 18030 O OG1 . THR F . 72 ? -52.894 -30.500 4.297 -0.40 0 F -ATOM 18031 C CG2 . THR F . 72 ? -53.837 -32.534 5.142 0.00 0 F -ATOM 18032 N N . ASP F . 73 ? -49.976 -30.702 6.152 0.00 0 F -ATOM 18033 C CA . ASP F . 73 ? -48.749 -29.924 6.068 0.00 0 F -ATOM 18034 C C . ASP F . 73 ? -47.843 -30.486 4.954 0.00 0 F -ATOM 18035 O O . ASP F . 73 ? -47.209 -31.548 5.104 0.00 0 F -ATOM 18036 C CB . ASP F . 73 ? -48.044 -29.934 7.428 0.00 0 F -ATOM 18037 C CG . ASP F . 73 ? -46.736 -29.147 7.436 0.00 0 F -ATOM 18038 O OD1 . ASP F . 73 ? -46.181 -28.812 6.361 0.00 0 F -ATOM 18039 O OD2 . ASP F . 73 ? -46.249 -28.871 8.553 0.00 0 F -ATOM 18040 N N . THR F . 74 ? -47.786 -29.749 3.845 -3.28 0 F -ATOM 18041 C CA . THR F . 74 ? -47.107 -30.186 2.630 0.00 0 F -ATOM 18042 C C . THR F . 74 ? -45.594 -30.370 2.800 0.00 0 F -ATOM 18043 O O . THR F . 74 ? -45.020 -31.293 2.222 -1.48 0 F -ATOM 18044 C CB . THR F . 74 ? -47.384 -29.210 1.476 0.00 0 F -ATOM 18045 O OG1 . THR F . 74 ? -48.765 -28.860 1.486 -0.81 0 F -ATOM 18046 C CG2 . THR F . 74 ? -47.047 -29.840 0.127 0.00 0 F -ATOM 18047 N N . SER F . 75 ? -44.955 -29.508 3.591 0.00 0 F -ATOM 18048 C CA . SER F . 75 ? -43.499 -29.513 3.705 0.00 0 F -ATOM 18049 C C . SER F . 75 ? -42.951 -30.650 4.572 0.00 0 F -ATOM 18050 O O . SER F . 75 ? -41.733 -30.818 4.693 0.00 0 F -ATOM 18051 C CB . SER F . 75 ? -42.985 -28.158 4.193 0.00 0 F -ATOM 18052 O OG . SER F . 75 ? -43.385 -27.891 5.523 0.00 0 F -ATOM 18053 N N . SER F . 76 ? -43.850 -31.434 5.167 0.00 0 F -ATOM 18054 C CA . SER F . 76 ? -43.462 -32.588 5.979 0.00 0 F -ATOM 18055 C C . SER F . 76 ? -44.299 -33.803 5.598 0.00 0 F -ATOM 18056 O O . SER F . 76 ? -44.214 -34.865 6.241 -1.07 0 F -ATOM 18057 C CB . SER F . 76 ? -43.655 -32.275 7.458 0.00 0 F -ATOM 18058 O OG . SER F . 76 ? -45.008 -31.950 7.699 -1.07 0 F -ATOM 18059 N N . ASN F . 77 ? -45.122 -33.637 4.564 0.00 0 F -ATOM 18060 C CA . ASN F . 77 ? -45.976 -34.713 4.064 0.00 0 F -ATOM 18061 C C . ASN F . 77 ? -46.933 -35.314 5.099 0.00 0 F -ATOM 18062 O O . ASN F . 77 ? -47.351 -36.470 4.974 0.00 0 F -ATOM 18063 C CB . ASN F . 77 ? -45.114 -35.808 3.436 0.00 0 F -ATOM 18064 C CG . ASN F . 77 ? -44.399 -35.333 2.197 0.00 0 F -ATOM 18065 O OD1 . ASN F . 77 ? -44.977 -34.624 1.375 0.00 0 F -ATOM 18066 N ND2 . ASN F . 77 ? -43.135 -35.713 2.057 0.00 0 F -ATOM 18067 N N . THR F . 78 ? -47.306 -34.508 6.089 0.00 0 F -ATOM 18068 C CA . THR F . 78 ? -47.982 -34.996 7.289 0.00 0 F -ATOM 18069 C C . THR F . 78 ? -49.422 -34.497 7.388 0.00 0 F -ATOM 18070 O O . THR F . 78 ? -49.673 -33.296 7.284 0.00 0 F -ATOM 18071 C CB . THR F . 78 ? -47.171 -34.598 8.544 0.00 0 F -ATOM 18072 O OG1 . THR F . 78 ? -45.894 -35.249 8.500 -2.28 0 F -ATOM 18073 C CG2 . THR F . 78 ? -47.887 -34.989 9.820 0.00 0 F -ATOM 18074 N N . ALA F . 79 ? -50.360 -35.423 7.566 0.00 0 F -ATOM 18075 C CA . ALA F . 79 ? -51.758 -35.072 7.821 0.00 0 F -ATOM 18076 C C . ALA F . 79 ? -52.030 -35.038 9.322 0.00 0 F -ATOM 18077 O O . ALA F . 79 ? -51.370 -35.723 10.094 0.00 0 F -ATOM 18078 C CB . ALA F . 79 ? -52.692 -36.057 7.135 0.00 0 F -ATOM 18079 N N . TYR F . 80 ? -53.006 -34.241 9.736 0.00 0 F -ATOM 18080 C CA . TYR F . 80 ? -53.351 -34.151 11.147 0.00 0 F -ATOM 18081 C C . TYR F . 80 ? -54.837 -34.210 11.360 0.00 0 F -ATOM 18082 O O . TYR F . 80 ? -55.617 -33.628 10.598 0.00 0 F -ATOM 18083 C CB . TYR F . 80 ? -52.849 -32.847 11.752 0.00 0 F -ATOM 18084 C CG . TYR F . 80 ? -51.355 -32.701 11.789 0.00 0 F -ATOM 18085 C CD1 . TYR F . 80 ? -50.585 -33.394 12.722 0.00 0 F -ATOM 18086 C CD2 . TYR F . 80 ? -50.705 -31.857 10.904 0.00 0 F -ATOM 18087 C CE1 . TYR F . 80 ? -49.203 -33.252 12.757 0.00 0 F -ATOM 18088 C CE2 . TYR F . 80 ? -49.335 -31.713 10.936 0.00 0 F -ATOM 18089 C CZ . TYR F . 80 ? -48.594 -32.406 11.859 0.00 0 F -ATOM 18090 O OH . TYR F . 80 ? -47.236 -32.249 11.873 -2.28 0 F -ATOM 18091 N N . MET F . 81 ? -55.224 -34.907 12.418 0.00 0 F -ATOM 18092 C CA . MET F . 81 ? -56.584 -34.798 12.936 0.00 0 F -ATOM 18093 C C . MET F . 81 ? -56.552 -34.258 14.353 0.00 0 F -ATOM 18094 O O . MET F . 81 ? -55.650 -34.557 15.123 0.00 0 F -ATOM 18095 C CB . MET F . 81 ? -57.323 -36.134 12.890 0.00 0 F -ATOM 18096 C CG . MET F . 81 ? -58.797 -36.010 13.224 0.00 0 F -ATOM 18097 S SD . MET F . 81 ? -59.701 -37.549 12.995 0.00 0 F -ATOM 18098 C CE . MET F . 81 ? -58.936 -38.577 14.249 0.00 0 F -ATOM 18099 N N . GLN F . 82 ? -57.546 -33.442 14.668 0.00 0 F -ATOM 18100 C CA . GLN F . 82 ? -57.707 -32.895 15.993 0.00 0 F -ATOM 18101 C C . GLN F . 82 ? -59.074 -33.267 16.531 0.00 0 F -ATOM 18102 O O . GLN F . 82 ? -60.107 -33.056 15.892 0.00 0 F -ATOM 18103 C CB . GLN F . 82 ? -57.550 -31.390 15.957 0.00 0 F -ATOM 18104 C CG . GLN F . 82 ? -57.165 -30.796 17.292 0.00 0 F -ATOM 18105 C CD . GLN F . 82 ? -56.324 -29.545 17.135 0.00 0 F -ATOM 18106 O OE1 . GLN F . 82 ? -55.444 -29.475 16.270 -2.14 0 F -ATOM 18107 N NE2 . GLN F . 82 ? -56.586 -28.551 17.976 0.00 0 F -ATOM 18108 N N . LEU F . 83 ? -59.054 -33.833 17.726 0.00 0 F -ATOM 18109 C CA . LEU F . 83 ? -60.246 -34.292 18.418 0.00 0 F -ATOM 18110 C C . LEU F . 83 ? -60.339 -33.432 19.675 0.00 0 F -ATOM 18111 O O . LEU F . 83 ? -59.371 -33.347 20.458 0.00 0 F -ATOM 18112 C CB . LEU F . 83 ? -60.050 -35.762 18.798 0.00 0 F -ATOM 18113 C CG . LEU F . 83 ? -60.751 -36.970 18.143 0.00 0 F -ATOM 18114 C CD1 . LEU F . 83 ? -61.481 -36.706 16.836 0.00 0 F -ATOM 18115 C CD2 . LEU F . 83 ? -59.704 -38.051 17.955 0.00 0 F -ATOM 18116 N N . SER F . 84 ? -61.484 -32.779 19.857 0.00 0 F -ATOM 18117 C CA . SER F . 84 ? -61.665 -31.847 20.968 0.00 0 F -ATOM 18118 C C . SER F . 84 ? -62.846 -32.248 21.840 0.00 0 F -ATOM 18119 O O . SER F . 84 ? -63.664 -33.075 21.428 0.00 0 F -ATOM 18120 C CB . SER F . 84 ? -61.852 -30.426 20.437 0.00 0 F -ATOM 18121 O OG . SER F . 84 ? -63.059 -30.326 19.698 0.00 0 F -ATOM 18122 N N . SER F . 85 ? -62.932 -31.655 23.037 -3.28 0 F -ATOM 18123 C CA . SER F . 85 ? -63.957 -31.997 24.042 0.00 0 F -ATOM 18124 C C . SER F . 85 ? -64.010 -33.503 24.256 0.00 0 F -ATOM 18125 O O . SER F . 85 ? -65.089 -34.098 24.261 -1.07 0 F -ATOM 18126 C CB . SER F . 85 ? -65.344 -31.491 23.624 0.00 0 F -ATOM 18127 O OG . SER F . 85 ? -65.289 -30.149 23.182 0.00 0 F -ATOM 18128 N N . LEU F . 86 ? -62.840 -34.114 24.414 0.00 0 F -ATOM 18129 C CA . LEU F . 86 ? -62.733 -35.560 24.445 0.00 0 F -ATOM 18130 C C . LEU F . 86 ? -63.606 -36.153 25.534 0.00 0 F -ATOM 18131 O O . LEU F . 86 ? -63.482 -35.793 26.707 0.00 0 F -ATOM 18132 C CB . LEU F . 86 ? -61.279 -35.982 24.642 0.00 0 F -ATOM 18133 C CG . LEU F . 86 ? -60.347 -35.914 23.435 0.00 0 F -ATOM 18134 C CD1 . LEU F . 86 ? -58.919 -35.862 23.922 0.00 0 F -ATOM 18135 C CD2 . LEU F . 86 ? -60.530 -37.107 22.510 0.00 0 F -ATOM 18136 N N . THR F . 87 ? -64.510 -37.041 25.130 0.00 0 F -ATOM 18137 C CA . THR F . 87 ? -65.338 -37.807 26.072 0.00 0 F -ATOM 18138 C C . THR F . 87 ? -65.011 -39.301 25.999 0.00 0 F -ATOM 18139 O O . THR F . 87 ? -64.089 -39.710 25.291 0.00 0 F -ATOM 18140 C CB . THR F . 87 ? -66.850 -37.583 25.839 0.00 0 F -ATOM 18141 O OG1 . THR F . 87 ? -67.232 -38.081 24.551 -0.40 0 F -ATOM 18142 C CG2 . THR F . 87 ? -67.196 -36.110 25.928 0.00 0 F -ATOM 18143 N N . SER F . 88 ? -65.765 -40.113 26.732 0.00 0 F -ATOM 18144 C CA . SER F . 88 ? -65.570 -41.566 26.719 0.00 0 F -ATOM 18145 C C . SER F . 88 ? -65.963 -42.167 25.376 0.00 0 F -ATOM 18146 O O . SER F . 88 ? -65.398 -43.177 24.944 0.00 0 F -ATOM 18147 C CB . SER F . 88 ? -66.352 -42.231 27.850 0.00 0 F -ATOM 18148 O OG . SER F . 88 ? -65.585 -42.226 29.041 0.00 0 F -ATOM 18149 N N . GLU F . 89 ? -66.925 -41.530 24.717 -1.09 0 F -ATOM 18150 C CA . GLU F . 89 ? -67.368 -41.965 23.407 0.00 0 F -ATOM 18151 C C . GLU F . 89 ? -66.301 -41.738 22.324 0.00 0 F -ATOM 18152 O O . GLU F . 89 ? -66.482 -42.158 21.186 0.00 0 F -ATOM 18153 C CB . GLU F . 89 ? -68.697 -41.290 23.037 0.00 0 F -ATOM 18154 C CG . GLU F . 89 ? -69.924 -41.878 23.730 0.00 0 F -ATOM 18155 C CD . GLU F . 89 ? -70.566 -43.041 22.974 0.00 0 F -ATOM 18156 O OE1 . GLU F . 89 ? -69.861 -43.792 22.254 -2.55 0 F -ATOM 18157 O OE2 . GLU F . 89 ? -71.797 -43.218 23.106 0.00 0 F -ATOM 18158 N N . ASP F . 90 ? -65.190 -41.093 22.679 0.00 0 F -ATOM 18159 C CA . ASP F . 90 ? -64.129 -40.819 21.708 0.00 0 F -ATOM 18160 C C . ASP F . 90 ? -62.945 -41.780 21.776 0.00 0 F -ATOM 18161 O O . ASP F . 90 ? -62.074 -41.767 20.911 0.00 0 F -ATOM 18162 C CB . ASP F . 90 ? -63.675 -39.366 21.800 0.00 0 F -ATOM 18163 C CG . ASP F . 90 ? -64.715 -38.402 21.255 0.00 0 F -ATOM 18164 O OD1 . ASP F . 90 ? -65.220 -38.611 20.123 -1.07 0 F -ATOM 18165 O OD2 . ASP F . 90 ? -65.032 -37.432 21.970 0.00 0 F -ATOM 18166 N N . SER F . 91 ? -62.926 -42.620 22.803 0.00 0 F -ATOM 18167 C CA . SER F . 91 ? -61.918 -43.666 22.928 0.00 0 F -ATOM 18168 C C . SER F . 91 ? -62.150 -44.698 21.834 0.00 0 F -ATOM 18169 O O . SER F . 91 ? -63.257 -45.245 21.700 -4.69 0 F -ATOM 18170 C CB . SER F . 91 ? -61.984 -44.313 24.306 0.00 0 F -ATOM 18171 O OG . SER F . 91 ? -62.248 -43.336 25.300 -0.40 0 F -ATOM 18172 N N . ALA F . 92 ? -61.100 -44.943 21.049 -0.42 0 F -ATOM 18173 C CA . ALA F . 92 ? -61.181 -45.720 19.816 0.00 0 F -ATOM 18174 C C . ALA F . 92 ? -59.804 -45.800 19.218 0.00 0 F -ATOM 18175 O O . ALA F . 92 ? -58.898 -45.120 19.669 0.00 0 F -ATOM 18176 C CB . ALA F . 92 ? -62.112 -45.040 18.826 0.00 0 F -ATOM 18177 N N . VAL F . 93 ? -59.637 -46.647 18.211 0.00 0 F -ATOM 18178 C CA . VAL F . 93 ? -58.477 -46.528 17.354 0.00 0 F -ATOM 18179 C C . VAL F . 93 ? -58.925 -45.762 16.122 0.00 0 F -ATOM 18180 O O . VAL F . 93 ? -59.968 -46.063 15.554 0.00 0 F -ATOM 18181 C CB . VAL F . 93 ? -57.886 -47.885 16.968 0.00 0 F -ATOM 18182 C CG1 . VAL F . 93 ? -56.778 -47.690 15.944 0.00 0 F -ATOM 18183 C CG2 . VAL F . 93 ? -57.345 -48.594 18.205 0.00 0 F -ATOM 18184 N N . TYR F . 94 ? -58.160 -44.735 15.758 0.00 0 F -ATOM 18185 C CA . TYR F . 94 ? -58.439 -43.928 14.572 0.00 0 F -ATOM 18186 C C . TYR F . 94 ? -57.425 -44.278 13.496 0.00 0 F -ATOM 18187 O O . TYR F . 94 ? -56.215 -44.287 13.751 0.00 0 F -ATOM 18188 C CB . TYR F . 94 ? -58.378 -42.432 14.899 0.00 0 F -ATOM 18189 C CG . TYR F . 94 ? -59.458 -41.961 15.858 0.00 0 F -ATOM 18190 C CD1 . TYR F . 94 ? -59.288 -42.045 17.245 0.00 0 F -ATOM 18191 C CD2 . TYR F . 94 ? -60.652 -41.440 15.382 0.00 0 F -ATOM 18192 C CE1 . TYR F . 94 ? -60.278 -41.622 18.121 0.00 0 F -ATOM 18193 C CE2 . TYR F . 94 ? -61.641 -41.014 16.250 0.00 0 F -ATOM 18194 C CZ . TYR F . 94 ? -61.453 -41.107 17.616 0.00 0 F -ATOM 18195 O OH . TYR F . 94 ? -62.456 -40.674 18.464 0.00 0 F -ATOM 18196 N N . TYR F . 95 ? -57.928 -44.597 12.306 0.00 0 F -ATOM 18197 C CA . TYR F . 95 ? -57.088 -44.908 11.151 0.00 0 F -ATOM 18198 C C . TYR F . 95 ? -57.058 -43.780 10.108 0.00 0 F -ATOM 18199 O O . TYR F . 95 ? -58.059 -43.082 9.893 0.00 0 F -ATOM 18200 C CB . TYR F . 95 ? -57.609 -46.161 10.465 0.00 0 F -ATOM 18201 C CG . TYR F . 95 ? -57.508 -47.429 11.261 0.00 0 F -ATOM 18202 C CD1 . TYR F . 95 ? -58.644 -48.032 11.789 0.00 0 F -ATOM 18203 C CD2 . TYR F . 95 ? -56.277 -48.059 11.443 0.00 0 F -ATOM 18204 C CE1 . TYR F . 95 ? -58.557 -49.214 12.509 0.00 0 F -ATOM 18205 C CE2 . TYR F . 95 ? -56.173 -49.244 12.156 0.00 0 F -ATOM 18206 C CZ . TYR F . 95 ? -57.312 -49.817 12.681 0.00 0 F -ATOM 18207 O OH . TYR F . 95 ? -57.195 -50.991 13.377 -6.17 0 F -ATOM 18208 N N . CYS F . 96 ? -55.909 -43.610 9.461 0.00 0 F -ATOM 18209 C CA . CYS F . 96 ? -55.836 -42.792 8.258 0.00 0 F -ATOM 18210 C C . CYS F . 96 ? -55.610 -43.648 7.017 0.00 0 F -ATOM 18211 O O . CYS F . 96 ? -54.958 -44.700 7.067 0.00 0 F -ATOM 18212 C CB . CYS F . 96 ? -54.784 -41.686 8.368 0.00 0 F -ATOM 18213 S SG . CYS F . 96 ? -53.088 -42.269 8.443 0.00 0 F -ATOM 18214 N N . SER F . 97 ? -56.174 -43.182 5.904 0.00 0 F -ATOM 18215 C CA . SER F . 97 ? -56.089 -43.878 4.627 0.00 0 F -ATOM 18216 C C . SER F . 97 ? -55.900 -42.899 3.474 0.00 0 F -ATOM 18217 O O . SER F . 97 ? -55.548 -41.743 3.685 0.00 0 F -ATOM 18218 C CB . SER F . 97 ? -57.335 -44.735 4.408 0.00 0 F -ATOM 18219 O OG . SER F . 97 ? -57.169 -45.551 3.266 0.00 0 F -ATOM 18220 N N . ARG F . 98 ? -56.169 -43.370 2.263 0.00 0 F -ATOM 18221 C CA . ARG F . 98 ? -55.818 -42.674 1.024 0.00 0 F -ATOM 18222 C C . ARG F . 98 ? -56.923 -42.935 -0.002 0.00 0 F -ATOM 18223 O O . ARG F . 98 ? -57.514 -44.008 0.008 0.00 0 F -ATOM 18224 C CB . ARG F . 98 ? -54.515 -43.287 0.529 0.00 0 F -ATOM 18225 C CG . ARG F . 98 ? -53.691 -42.451 -0.409 0.00 0 F -ATOM 18226 C CD . ARG F . 98 ? -52.415 -43.196 -0.739 0.00 0 F -ATOM 18227 N NE . ARG F . 98 ? -52.628 -44.325 -1.635 0.00 0 F -ATOM 18228 C CZ . ARG F . 98 ? -51.915 -44.543 -2.736 0.00 0 F -ATOM 18229 N NH1 . ARG F . 98 ? -50.929 -43.716 -3.075 -1.09 0 F -ATOM 18230 N NH2 . ARG F . 98 ? -52.179 -45.595 -3.497 -4.37 0 F -ATOM 18231 N N . ALA F . 99 ? -57.217 -41.974 -0.878 0.00 0 F -ATOM 18232 C CA . ALA F . 99 ? -58.286 -42.175 -1.872 0.00 0 F -ATOM 18233 C C . ALA F . 99 ? -58.264 -41.221 -3.059 0.00 0 F -ATOM 18234 O O . ALA F . 99 ? -57.921 -40.039 -2.936 0.00 0 F -ATOM 18235 C CB . ALA F . 99 ? -59.671 -42.157 -1.216 0.00 0 F -ATOM 18236 N N . LEU F . 100 ? -58.642 -41.768 -4.212 0.00 0 F -ATOM 18237 C CA . LEU F . 100 ? -59.036 -40.999 -5.389 0.00 0 F -ATOM 18238 C C . LEU F . 100 ? -60.499 -41.370 -5.589 0.00 0 F -ATOM 18239 O O . LEU F . 100 ? -60.941 -42.360 -5.017 0.00 0 F -ATOM 18240 C CB . LEU F . 100 ? -58.192 -41.435 -6.586 0.00 0 F -ATOM 18241 C CG . LEU F . 100 ? -56.662 -41.404 -6.446 0.00 0 F -ATOM 18242 C CD1 . LEU F . 100 ? -55.990 -42.016 -7.665 0.00 0 F -ATOM 18243 C CD2 . LEU F . 100 ? -56.148 -39.992 -6.228 0.00 0 F -ATOM 18244 N N . ALA F . 101 ? -61.263 -40.598 -6.360 0.00 0 F -ATOM 18245 C CA . ALA F . 101 ? -62.684 -40.949 -6.602 0.00 0 F -ATOM 18246 C C . ALA F . 101 ? -62.810 -42.371 -7.168 0.00 0 F -ATOM 18247 O O . ALA F . 101 ? -63.624 -43.195 -6.726 0.00 0 F -ATOM 18248 C CB . ALA F . 101 ? -63.343 -39.942 -7.538 0.00 0 F -ATOM 18249 N N . LEU F . 102 ? -61.950 -42.631 -8.140 0.00 0 F -ATOM 18250 C CA . LEU F . 102 ? -61.814 -43.913 -8.804 0.00 0 F -ATOM 18251 C C . LEU F . 102 ? -61.347 -45.082 -7.912 0.00 0 F -ATOM 18252 O O . LEU F . 102 ? -61.649 -46.227 -8.223 0.00 0 F -ATOM 18253 C CB . LEU F . 102 ? -60.856 -43.714 -9.994 0.00 0 F -ATOM 18254 C CG . LEU F . 102 ? -59.574 -44.539 -10.089 0.00 0 F -ATOM 18255 C CD1 . LEU F . 102 ? -59.621 -45.384 -11.339 0.00 0 F -ATOM 18256 C CD2 . LEU F . 102 ? -58.364 -43.628 -10.096 0.00 0 F -ATOM 18257 N N . TYR F . 103 ? -60.619 -44.807 -6.828 0.00 0 F -ATOM 18258 C CA . TYR F . 103 ? -59.911 -45.875 -6.079 0.00 0 F -ATOM 18259 C C . TYR F . 103 ? -59.714 -45.563 -4.582 0.00 0 F -ATOM 18260 O O . TYR F . 103 ? -58.861 -44.751 -4.209 0.00 0 F -ATOM 18261 C CB . TYR F . 103 ? -58.553 -46.119 -6.745 0.00 0 F -ATOM 18262 C CG . TYR F . 103 ? -57.977 -47.491 -6.542 0.00 0 F -ATOM 18263 C CD1 . TYR F . 103 ? -58.421 -48.575 -7.305 0.00 0 F -ATOM 18264 C CD2 . TYR F . 103 ? -56.966 -47.709 -5.618 0.00 0 F -ATOM 18265 C CE1 . TYR F . 103 ? -57.884 -49.845 -7.133 0.00 0 F -ATOM 18266 C CE2 . TYR F . 103 ? -56.429 -48.974 -5.434 0.00 0 F -ATOM 18267 C CZ . TYR F . 103 ? -56.894 -50.034 -6.196 0.00 0 F -ATOM 18268 O OH . TYR F . 103 ? -56.351 -51.281 -6.023 -2.14 0 F -ATOM 18269 N N . ALA F . 104 ? -60.486 -46.212 -3.720 0.00 0 F -ATOM 18270 C CA . ALA F . 104 ? -60.557 -45.780 -2.313 0.00 0 F -ATOM 18271 C C . ALA F . 104 ? -59.878 -46.688 -1.301 0.00 0 F -ATOM 18272 O O . ALA F . 104 ? -60.168 -47.887 -1.220 0.00 0 F -ATOM 18273 C CB . ALA F . 104 ? -61.999 -45.496 -1.891 0.00 0 F -ATOM 18274 N N . MET F . 105 ? -58.967 -46.083 -0.540 0.00 0 F -ATOM 18275 C CA . MET F . 105 ? -58.364 -46.664 0.668 0.00 0 F -ATOM 18276 C C . MET F . 105 ? -57.573 -47.920 0.410 0.00 0 F -ATOM 18277 O O . MET F . 105 ? -57.902 -48.982 0.927 0.00 0 F -ATOM 18278 C CB . MET F . 105 ? -59.437 -46.904 1.737 0.00 0 F -ATOM 18279 C CG . MET F . 105 ? -60.414 -45.750 1.820 0.00 0 F -ATOM 18280 S SD . MET F . 105 ? -61.518 -45.774 3.225 0.00 0 F -ATOM 18281 C CE . MET F . 105 ? -62.490 -44.341 2.778 0.00 0 F -ATOM 18282 N N . ASP F . 106 ? -56.530 -47.807 -0.397 0.00 0 F -ATOM 18283 C CA . ASP F . 106 ? -55.739 -48.987 -0.695 0.00 0 F -ATOM 18284 C C . ASP F . 106 ? -54.639 -49.165 0.322 0.00 0 F -ATOM 18285 O O . ASP F . 106 ? -54.229 -50.285 0.589 0.00 0 F -ATOM 18286 C CB . ASP F . 106 ? -55.206 -49.014 -2.141 0.00 0 F -ATOM 18287 C CG . ASP F . 106 ? -54.734 -47.648 -2.649 0.00 0 F -ATOM 18288 O OD1 . ASP F . 106 ? -55.072 -46.609 -2.049 0.00 0 F -ATOM 18289 O OD2 . ASP F . 106 ? -54.034 -47.624 -3.684 -2.55 0 F -ATOM 18290 N N . TYR F . 107 ? -54.183 -48.063 0.909 0.00 0 F -ATOM 18291 C CA . TYR F . 107 ? -53.153 -48.124 1.931 0.00 0 F -ATOM 18292 C C . TYR F . 107 ? -53.614 -47.468 3.227 0.00 0 F -ATOM 18293 O O . TYR F . 107 ? -54.308 -46.449 3.209 0.00 0 F -ATOM 18294 C CB . TYR F . 107 ? -51.875 -47.499 1.412 0.00 0 F -ATOM 18295 C CG . TYR F . 107 ? -51.203 -48.333 0.337 0.00 0 F -ATOM 18296 C CD1 . TYR F . 107 ? -50.134 -49.171 0.658 0.00 0 F -ATOM 18297 C CD2 . TYR F . 107 ? -51.628 -48.279 -1.010 0.00 0 F -ATOM 18298 C CE1 . TYR F . 107 ? -49.505 -49.933 -0.318 0.00 0 F -ATOM 18299 C CE2 . TYR F . 107 ? -51.013 -49.046 -1.990 0.00 0 F -ATOM 18300 C CZ . TYR F . 107 ? -49.945 -49.868 -1.640 0.00 0 F -ATOM 18301 O OH . TYR F . 107 ? -49.300 -50.643 -2.586 0.00 0 F -ATOM 18302 N N . TRP F . 108 ? -53.227 -48.064 4.351 -2.61 0 F -ATOM 18303 C CA . TRP F . 108 ? -53.781 -47.704 5.648 0.00 0 F -ATOM 18304 C C . TRP F . 108 ? -52.716 -47.524 6.669 0.00 0 F -ATOM 18305 O O . TRP F . 108 ? -51.813 -48.351 6.758 0.00 0 F -ATOM 18306 C CB . TRP F . 108 ? -54.702 -48.811 6.137 0.00 0 F -ATOM 18307 C CG . TRP F . 108 ? -56.045 -48.861 5.468 0.00 0 F -ATOM 18308 C CD1 . TRP F . 108 ? -56.333 -49.189 4.143 0.00 0 F -ATOM 18309 C CD2 . TRP F . 108 ? -57.345 -48.608 6.090 0.00 0 F -ATOM 18310 N NE1 . TRP F . 108 ? -57.685 -49.150 3.912 0.00 0 F -ATOM 18311 C CE2 . TRP F . 108 ? -58.349 -48.806 5.039 0.00 0 F -ATOM 18312 C CE3 . TRP F . 108 ? -57.762 -48.239 7.358 0.00 0 F -ATOM 18313 C CZ2 . TRP F . 108 ? -59.697 -48.634 5.277 0.00 0 F -ATOM 18314 C CZ3 . TRP F . 108 ? -59.130 -48.067 7.585 0.00 0 F -ATOM 18315 C CH2 . TRP F . 108 ? -60.071 -48.260 6.567 0.00 0 F -ATOM 18316 N N . GLY F . 109 ? -52.829 -46.469 7.479 0.00 0 F -ATOM 18317 C CA . GLY F . 109 ? -51.952 -46.293 8.629 0.00 0 F -ATOM 18318 C C . GLY F . 109 ? -52.165 -47.432 9.610 0.00 0 F -ATOM 18319 O O . GLY F . 109 ? -53.163 -48.156 9.511 0.00 0 F -ATOM 18320 N N . GLN F . 110 ? -51.237 -47.605 10.551 -1.09 0 F -ATOM 18321 C CA . GLN F . 110 ? -51.324 -48.709 11.507 0.00 0 F -ATOM 18322 C C . GLN F . 110 ? -52.391 -48.452 12.572 0.00 0 F -ATOM 18323 O O . GLN F . 110 ? -52.946 -49.387 13.152 -6.17 0 F -ATOM 18324 C CB . GLN F . 110 ? -49.961 -49.016 12.141 0.00 0 F -ATOM 18325 C CG . GLN F . 110 ? -49.544 -48.107 13.283 0.00 0 F -ATOM 18326 C CD . GLN F . 110 ? -48.792 -46.874 12.821 0.00 0 F -ATOM 18327 O OE1 . GLN F . 110 ? -49.074 -46.290 11.765 0.00 0 F -ATOM 18328 N NE2 . GLN F . 110 ? -47.824 -46.460 13.623 0.00 0 F -ATOM 18329 N N . GLY F . 111 ? -52.678 -47.177 12.805 0.00 0 F -ATOM 18330 C CA . GLY F . 111 ? -53.710 -46.770 13.743 0.00 0 F -ATOM 18331 C C . GLY F . 111 ? -53.148 -45.991 14.906 0.00 0 F -ATOM 18332 O O . GLY F . 111 ? -51.960 -46.077 15.209 0.00 0 F -ATOM 18333 N N . THR F . 112 ? -54.006 -45.214 15.553 0.00 0 F -ATOM 18334 C CA . THR F . 112 ? -53.650 -44.560 16.802 0.00 0 F -ATOM 18335 C C . THR F . 112 ? -54.822 -44.688 17.758 0.00 0 F -ATOM 18336 O O . THR F . 112 ? -55.922 -44.175 17.476 0.00 0 F -ATOM 18337 C CB . THR F . 112 ? -53.287 -43.084 16.582 0.00 0 F -ATOM 18338 O OG1 . THR F . 112 ? -51.965 -43.012 16.042 0.00 0 F -ATOM 18339 C CG2 . THR F . 112 ? -53.327 -42.302 17.887 0.00 0 F -ATOM 18340 N N . SER F . 113 ? -54.596 -45.393 18.872 -0.84 0 F -ATOM 18341 C CA . SER F . 113 ? -55.624 -45.508 19.909 0.00 0 F -ATOM 18342 C C . SER F . 113 ? -55.604 -44.274 20.761 0.00 0 F -ATOM 18343 O O . SER F . 113 ? -54.561 -43.844 21.235 0.00 0 F -ATOM 18344 C CB . SER F . 113 ? -55.467 -46.758 20.784 0.00 0 F -ATOM 18345 O OG . SER F . 113 ? -54.278 -46.705 21.551 0.00 0 F -ATOM 18346 N N . VAL F . 114 ? -56.780 -43.693 20.906 0.00 0 F -ATOM 18347 C CA . VAL F . 114 ? -57.008 -42.634 21.860 0.00 0 F -ATOM 18348 C C . VAL F . 114 ? -57.846 -43.207 22.995 0.00 0 F -ATOM 18349 O O . VAL F . 114 ? -58.972 -43.670 22.774 -3.21 0 F -ATOM 18350 C CB . VAL F . 114 ? -57.749 -41.461 21.222 0.00 0 F -ATOM 18351 C CG1 . VAL F . 114 ? -57.901 -40.343 22.238 0.00 0 F -ATOM 18352 C CG2 . VAL F . 114 ? -56.989 -40.980 19.998 0.00 0 F -ATOM 18353 N N . THR F . 115 ? -57.282 -43.191 24.200 0.00 0 F -ATOM 18354 C CA . THR F . 115 ? -58.014 -43.602 25.395 0.00 0 F -ATOM 18355 C C . THR F . 115 ? -58.302 -42.395 26.279 0.00 0 F -ATOM 18356 O O . THR F . 115 ? -57.380 -41.727 26.748 0.00 0 F -ATOM 18357 C CB . THR F . 115 ? -57.240 -44.641 26.221 0.00 0 F -ATOM 18358 O OG1 . THR F . 115 ? -56.453 -45.463 25.348 -3.35 0 F -ATOM 18359 C CG2 . THR F . 115 ? -58.212 -45.491 27.026 0.00 0 F -ATOM 18360 N N . VAL F . 116 ? -59.584 -42.136 26.498 0.00 0 F -ATOM 18361 C CA . VAL F . 116 ? -60.039 -41.003 27.290 0.00 0 F -ATOM 18362 C C . VAL F . 116 ? -60.404 -41.515 28.688 0.00 0 F -ATOM 18363 O O . VAL F . 116 ? -61.378 -42.247 28.863 -6.43 0 F -ATOM 18364 C CB . VAL F . 116 ? -61.230 -40.305 26.597 0.00 0 F -ATOM 18365 C CG1 . VAL F . 116 ? -61.674 -39.079 27.363 0.00 0 F -ATOM 18366 C CG2 . VAL F . 116 ? -60.849 -39.918 25.176 0.00 0 F -ATOM 18367 N N . SER F . 117 ? -59.611 -41.130 29.678 0.00 0 F -ATOM 18368 C CA . SER F . 117 ? -59.704 -41.724 31.001 0.00 0 F -ATOM 18369 C C . SER F . 117 ? -59.391 -40.752 32.145 0.00 0 F -ATOM 18370 O O . SER F . 117 ? -58.570 -39.832 32.003 -1.07 0 F -ATOM 18371 C CB . SER F . 117 ? -58.764 -42.925 31.063 0.00 0 F -ATOM 18372 O OG . SER F . 117 ? -58.879 -43.605 32.295 -4.69 0 F -ATOM 18373 N N . SER F . 118 ? -60.044 -40.975 33.285 -2.19 0 F -ATOM 18374 C CA . SER F . 118 ? -59.779 -40.195 34.497 0.00 0 F -ATOM 18375 C C . SER F . 118 ? -58.519 -40.666 35.209 0.00 0 F -ATOM 18376 O O . SER F . 118 ? -58.030 -39.997 36.105 -2.95 0 F -ATOM 18377 C CB . SER F . 118 ? -60.969 -40.268 35.456 0.00 0 F -ATOM 18378 O OG . SER F . 118 ? -61.999 -39.376 35.058 -2.28 0 F -ATOM 18379 N N . ALA F . 119 ? -57.991 -41.808 34.778 0.00 0 F -ATOM 18380 C CA . ALA F . 119 ? -56.971 -42.543 35.522 0.00 0 F -ATOM 18381 C C . ALA F . 119 ? -55.606 -41.884 35.523 0.00 0 F -ATOM 18382 O O . ALA F . 119 ? -55.380 -40.896 34.833 -4.29 0 F -ATOM 18383 C CB . ALA F . 119 ? -56.854 -43.962 34.984 0.00 0 F -ATOM 18384 N N . LYS F . 120 ? -54.710 -42.452 36.321 0.00 0 F -ATOM 18385 C CA . LYS F . 120 ? -53.294 -42.104 36.319 0.00 0 F -ATOM 18386 C C . LYS F . 120 ? -52.456 -43.379 36.359 0.00 0 F -ATOM 18387 O O . LYS F . 120 ? -52.952 -44.461 36.697 0.00 0 F -ATOM 18388 C CB . LYS F . 120 ? -52.941 -41.204 37.509 0.00 0 F -ATOM 18389 C CG . LYS F . 120 ? -53.702 -41.530 38.786 0.00 0 F -ATOM 18390 C CD . LYS F . 120 ? -52.879 -41.234 40.028 0.00 0 F -ATOM 18391 C CE . LYS F . 120 ? -53.684 -41.493 41.290 0.00 0 F -ATOM 18392 N NZ . LYS F . 120 ? -52.823 -41.379 42.497 0.00 0 F -ATOM 18393 N N . THR F . 121 ? -51.180 -43.239 36.019 -1.09 0 F -ATOM 18394 C CA . THR F . 121 ? -50.249 -44.361 35.970 0.00 0 F -ATOM 18395 C C . THR F . 121 ? -50.186 -45.096 37.306 0.00 0 F -ATOM 18396 O O . THR F . 121 ? -50.001 -44.475 38.356 -4.69 0 F -ATOM 18397 C CB . THR F . 121 ? -48.854 -43.879 35.546 0.00 0 F -ATOM 18398 O OG1 . THR F . 121 ? -49.006 -42.783 34.636 0.00 0 F -ATOM 18399 C CG2 . THR F . 121 ? -48.063 -44.999 34.870 0.00 0 F -ATOM 18400 N N . THR F . 122 ? -50.363 -46.417 37.244 0.00 0 F -ATOM 18401 C CA . THR F . 122 ? -50.441 -47.285 38.419 0.00 0 F -ATOM 18402 C C . THR F . 122 ? -49.843 -48.645 38.063 0.00 0 F -ATOM 18403 O O . THR F . 122 ? -50.207 -49.214 37.033 0.00 0 F -ATOM 18404 C CB . THR F . 122 ? -51.907 -47.540 38.825 0.00 0 F -ATOM 18405 O OG1 . THR F . 122 ? -52.697 -46.362 38.614 -7.50 0 F -ATOM 18406 C CG2 . THR F . 122 ? -51.995 -47.968 40.274 0.00 0 F -ATOM 18407 N N . PRO F . 123 ? -48.935 -49.183 38.907 0.00 0 F -ATOM 18408 C CA . PRO F . 123 ? -48.407 -50.498 38.553 0.00 0 F -ATOM 18409 C C . PRO F . 123 ? -49.457 -51.591 38.797 0.00 0 F -ATOM 18410 O O . PRO F . 123 ? -50.404 -51.382 39.563 -0.40 0 F -ATOM 18411 C CB . PRO F . 123 ? -47.202 -50.658 39.488 0.00 0 F -ATOM 18412 C CG . PRO F . 123 ? -47.553 -49.854 40.689 0.00 0 F -ATOM 18413 C CD . PRO F . 123 ? -48.414 -48.714 40.207 0.00 0 F -ATOM 18414 N N . PRO F . 124 ? -49.307 -52.744 38.129 0.00 0 F -ATOM 18415 C CA . PRO F . 124 ? -50.275 -53.804 38.318 0.00 0 F -ATOM 18416 C C . PRO F . 124 ? -50.009 -54.588 39.592 0.00 0 F -ATOM 18417 O O . PRO F . 124 ? -48.863 -54.958 39.869 -3.62 0 F -ATOM 18418 C CB . PRO F . 124 ? -50.044 -54.700 37.100 0.00 0 F -ATOM 18419 C CG . PRO F . 124 ? -48.600 -54.530 36.778 0.00 0 F -ATOM 18420 C CD . PRO F . 124 ? -48.267 -53.108 37.146 0.00 0 F -ATOM 18421 N N . SER F . 125 ? -51.067 -54.826 40.362 0.00 0 F -ATOM 18422 C CA . SER F . 125 ? -51.014 -55.792 41.452 0.00 0 F -ATOM 18423 C C . SER F . 125 ? -50.980 -57.183 40.845 0.00 0 F -ATOM 18424 O O . SER F . 125 ? -51.721 -57.469 39.901 0.00 0 F -ATOM 18425 C CB . SER F . 125 ? -52.211 -55.628 42.375 0.00 0 F -ATOM 18426 O OG . SER F . 125 ? -52.047 -54.462 43.150 -0.95 0 F -ATOM 18427 N N . VAL F . 126 ? -50.100 -58.031 41.372 -1.09 0 F -ATOM 18428 C CA . VAL F . 126 ? -49.874 -59.359 40.801 0.00 0 F -ATOM 18429 C C . VAL F . 126 ? -50.115 -60.477 41.815 0.00 0 F -ATOM 18430 O O . VAL F . 126 ? -49.341 -60.677 42.754 0.00 0 F -ATOM 18431 C CB . VAL F . 126 ? -48.466 -59.489 40.175 0.00 0 F -ATOM 18432 C CG1 . VAL F . 126 ? -48.293 -60.858 39.536 0.00 0 F -ATOM 18433 C CG2 . VAL F . 126 ? -48.235 -58.388 39.149 0.00 0 F -ATOM 18434 N N . TYR F . 127 ? -51.190 -61.218 41.590 0.00 0 F -ATOM 18435 C CA . TYR F . 127 ? -51.616 -62.243 42.517 0.00 0 F -ATOM 18436 C C . TYR F . 127 ? -51.567 -63.638 41.877 0.00 0 F -ATOM 18437 O O . TYR F . 127 ? -52.008 -63.808 40.737 0.00 0 F -ATOM 18438 C CB . TYR F . 127 ? -53.029 -61.930 43.000 0.00 0 F -ATOM 18439 C CG . TYR F . 127 ? -53.225 -60.543 43.586 0.00 0 F -ATOM 18440 C CD1 . TYR F . 127 ? -52.514 -60.126 44.706 0.00 0 F -ATOM 18441 C CD2 . TYR F . 127 ? -54.162 -59.665 43.040 0.00 0 F -ATOM 18442 C CE1 . TYR F . 127 ? -52.714 -58.864 45.249 0.00 0 F -ATOM 18443 C CE2 . TYR F . 127 ? -54.367 -58.403 43.572 0.00 0 F -ATOM 18444 C CZ . TYR F . 127 ? -53.651 -58.008 44.679 0.00 0 F -ATOM 18445 O OH . TYR F . 127 ? -53.861 -56.751 45.216 -1.07 0 F -ATOM 18446 N N . PRO F . 128 ? -51.027 -64.641 42.609 0.00 0 F -ATOM 18447 C CA . PRO F . 128 ? -50.953 -65.997 42.074 0.00 0 F -ATOM 18448 C C . PRO F . 128 ? -52.302 -66.681 42.133 0.00 0 F -ATOM 18449 O O . PRO F . 128 ? -53.069 -66.452 43.062 0.00 0 F -ATOM 18450 C CB . PRO F . 128 ? -49.992 -66.695 43.032 0.00 0 F -ATOM 18451 C CG . PRO F . 128 ? -50.187 -65.996 44.327 0.00 0 F -ATOM 18452 C CD . PRO F . 128 ? -50.450 -64.561 43.967 0.00 0 F -ATOM 18453 N N . LEU F . 129 ? -52.594 -67.513 41.145 0.00 0 F -ATOM 18454 C CA . LEU F . 129 ? -53.798 -68.320 41.196 0.00 0 F -ATOM 18455 C C . LEU F . 129 ? -53.408 -69.799 41.185 0.00 0 F -ATOM 18456 O O . LEU F . 129 ? -53.137 -70.370 40.131 0.00 0 F -ATOM 18457 C CB . LEU F . 129 ? -54.750 -67.958 40.050 0.00 0 F -ATOM 18458 C CG . LEU F . 129 ? -55.138 -66.479 39.877 0.00 0 F -ATOM 18459 C CD1 . LEU F . 129 ? -55.879 -66.255 38.564 0.00 0 F -ATOM 18460 C CD2 . LEU F . 129 ? -55.968 -65.971 41.048 0.00 0 F -ATOM 18461 N N . ALA F . 130 ? -53.348 -70.388 42.378 -2.19 0 F -ATOM 18462 C CA . ALA F . 130 ? -53.064 -71.809 42.571 0.00 0 F -ATOM 18463 C C . ALA F . 130 ? -54.299 -72.508 43.145 0.00 0 F -ATOM 18464 O O . ALA F . 130 ? -55.043 -71.900 43.911 -5.36 0 F -ATOM 18465 C CB . ALA F . 130 ? -51.885 -71.978 43.508 0.00 0 F -ATOM 18466 N N . PRO F . 131 ? -54.520 -73.791 42.794 0.00 0 F -ATOM 18467 C CA . PRO F . 131 ? -55.779 -74.413 43.226 0.00 0 F -ATOM 18468 C C . PRO F . 131 ? -55.834 -74.693 44.730 0.00 0 F -ATOM 18469 O O . PRO F . 131 ? -54.790 -74.904 45.368 0.00 0 F -ATOM 18470 C CB . PRO F . 131 ? -55.820 -75.718 42.433 0.00 0 F -ATOM 18471 C CG . PRO F . 131 ? -54.392 -76.030 42.132 0.00 0 F -ATOM 18472 C CD . PRO F . 131 ? -53.644 -74.733 42.068 0.00 0 F -ATOM 18473 N N . GLY F . 132 ? -57.049 -74.672 45.280 -3.28 0 F -ATOM 18474 C CA . GLY F . 132 ? -57.288 -75.038 46.678 0.00 0 F -ATOM 18475 C C . GLY F . 132 ? -57.441 -76.540 46.855 0.00 0 F -ATOM 18476 O O . GLY F . 132 ? -57.070 -77.096 47.891 -7.90 0 F -ATOM 18477 N N . SER F . 133 ? -57.992 -77.193 45.834 -1.09 0 F -ATOM 18478 C CA . SER F . 133 ? -58.141 -78.647 45.804 0.00 0 F -ATOM 18479 C C . SER F . 133 ? -57.004 -79.280 44.991 0.00 0 F -ATOM 18480 O O . SER F . 133 ? -55.999 -78.624 44.706 -1.48 0 F -ATOM 18481 C CB . SER F . 133 ? -59.495 -79.016 45.185 0.00 0 F -ATOM 18482 O OG . SER F . 133 ? -60.564 -78.388 45.866 -4.43 0 F -ATOM 18483 N N . ALA F . 134 ? -57.164 -80.553 44.631 0.00 0 F -ATOM 18484 C CA . ALA F . 134 ? -56.321 -81.192 43.619 0.00 0 F -ATOM 18485 C C . ALA F . 134 ? -57.186 -81.649 42.434 0.00 0 F -ATOM 18486 O O . ALA F . 134 ? -57.758 -82.742 42.460 0.00 0 F -ATOM 18487 C CB . ALA F . 134 ? -55.537 -82.352 44.218 0.00 0 F -ATOM 18488 N N . ALA F . 135 ? -57.295 -80.790 41.415 0.00 0 F -ATOM 18489 C CA . ALA F . 135 ? -58.116 -81.055 40.221 0.00 0 F -ATOM 18490 C C . ALA F . 135 ? -57.288 -81.087 38.933 0.00 0 F -ATOM 18491 O O . ALA F . 135 ? -56.427 -80.233 38.722 -4.69 0 F -ATOM 18492 C CB . ALA F . 135 ? -59.242 -80.038 40.108 0.00 0 F -ATOM 18493 N N . GLN F . 136 ? -57.568 -82.073 38.078 -1.09 0 F -ATOM 18494 C CA . GLN F . 136 ? -56.777 -82.340 36.870 0.00 0 F -ATOM 18495 C C . GLN F . 136 ? -57.629 -83.004 35.790 0.00 0 F -ATOM 18496 O O . GLN F . 136 ? -58.600 -83.688 36.108 -7.50 0 F -ATOM 18497 C CB . GLN F . 136 ? -55.577 -83.226 37.215 0.00 0 F -ATOM 18498 C CG . GLN F . 136 ? -55.955 -84.636 37.641 0.00 0 F -ATOM 18499 C CD . GLN F . 136 ? -55.101 -85.154 38.776 0.00 0 F -ATOM 18500 O OE1 . GLN F . 136 ? -54.943 -84.491 39.807 -2.14 0 F -ATOM 18501 N NE2 . GLN F . 136 ? -54.555 -86.354 38.602 0.00 0 F -ATOM 18502 N N . THR F . 137 ? -57.260 -82.815 34.523 0.00 0 F -ATOM 18503 C CA . THR F . 137 ? -58.086 -83.304 33.405 0.00 0 F -ATOM 18504 C C . THR F . 137 ? -57.456 -84.458 32.611 0.00 0 F -ATOM 18505 O O . THR F . 137 ? -58.079 -85.513 32.439 -4.02 0 F -ATOM 18506 C CB . THR F . 137 ? -58.551 -82.150 32.488 0.00 0 F -ATOM 18507 O OG1 . THR F . 137 ? -59.442 -81.306 33.225 -7.50 0 F -ATOM 18508 C CG2 . THR F . 137 ? -59.285 -82.675 31.252 0.00 0 F -ATOM 18509 N N . ASN F . 138 ? -56.241 -84.251 32.116 -1.09 0 F -ATOM 18510 C CA . ASN F . 138 ? -55.463 -85.340 31.535 0.00 0 F -ATOM 18511 C C . ASN F . 138 ? -54.115 -85.398 32.233 0.00 0 F -ATOM 18512 O O . ASN F . 138 ? -53.062 -85.401 31.591 -0.95 0 F -ATOM 18513 C CB . ASN F . 138 ? -55.316 -85.174 30.015 0.00 0 F -ATOM 18514 C CG . ASN F . 138 ? -56.453 -85.823 29.234 0.00 0 F -ATOM 18515 O OD1 . ASN F . 138 ? -57.549 -86.054 29.765 0.00 0 F -ATOM 18516 N ND2 . ASN F . 138 ? -56.192 -86.122 27.959 0.00 0 F -ATOM 18517 N N . SER F . 139 ? -54.174 -85.444 33.563 -3.28 0 F -ATOM 18518 C CA . SER F . 139 ? -53.010 -85.249 34.428 0.00 0 F -ATOM 18519 C C . SER F . 139 ? -52.343 -83.901 34.143 0.00 0 F -ATOM 18520 O O . SER F . 139 ? -51.134 -83.730 34.337 0.00 0 F -ATOM 18521 C CB . SER F . 139 ? -52.010 -86.403 34.298 0.00 0 F -ATOM 18522 O OG . SER F . 139 ? -50.880 -86.180 35.124 -2.55 0 F -ATOM 18523 N N . MET F . 140 ? -53.153 -82.952 33.673 0.00 0 F -ATOM 18524 C CA . MET F . 140 ? -52.718 -81.582 33.436 0.00 0 F -ATOM 18525 C C . MET F . 140 ? -53.242 -80.717 34.572 0.00 0 F -ATOM 18526 O O . MET F . 140 ? -54.411 -80.818 34.941 -2.14 0 F -ATOM 18527 C CB . MET F . 140 ? -53.267 -81.072 32.099 0.00 0 F -ATOM 18528 C CG . MET F . 140 ? -52.758 -81.813 30.867 0.00 0 F -ATOM 18529 S SD . MET F . 140 ? -51.053 -81.401 30.440 0.00 0 F -ATOM 18530 C CE . MET F . 140 ? -51.264 -79.854 29.556 0.00 0 F -ATOM 18531 N N . VAL F . 141 ? -52.382 -79.878 35.135 0.00 0 F -ATOM 18532 C CA . VAL F . 141 ? -52.801 -78.950 36.188 0.00 0 F -ATOM 18533 C C . VAL F . 141 ? -52.700 -77.496 35.720 0.00 0 F -ATOM 18534 O O . VAL F . 141 ? -51.660 -77.066 35.206 0.00 0 F -ATOM 18535 C CB . VAL F . 141 ? -52.037 -79.186 37.522 0.00 0 F -ATOM 18536 C CG1 . VAL F . 141 ? -50.548 -79.373 37.286 0.00 0 F -ATOM 18537 C CG2 . VAL F . 141 ? -52.281 -78.065 38.521 0.00 0 F -ATOM 18538 N N . THR F . 142 ? -53.793 -76.755 35.897 -1.09 0 F -ATOM 18539 C CA . THR F . 142 ? -53.835 -75.336 35.567 0.00 0 F -ATOM 18540 C C . THR F . 142 ? -53.473 -74.447 36.754 0.00 0 F -ATOM 18541 O O . THR F . 142 ? -54.135 -74.471 37.781 -2.14 0 F -ATOM 18542 C CB . THR F . 142 ? -55.221 -74.931 35.048 0.00 0 F -ATOM 18543 O OG1 . THR F . 142 ? -55.557 -75.740 33.919 0.00 0 F -ATOM 18544 C CG2 . THR F . 142 ? -55.232 -73.484 34.627 0.00 0 F -ATOM 18545 N N . LEU F . 143 ? -52.402 -73.680 36.603 0.00 0 F -ATOM 18546 C CA . LEU F . 143 ? -52.150 -72.539 37.466 0.00 0 F -ATOM 18547 C C . LEU F . 143 ? -52.567 -71.281 36.707 0.00 0 F -ATOM 18548 O O . LEU F . 143 ? -52.968 -71.345 35.544 0.00 0 F -ATOM 18549 C CB . LEU F . 143 ? -50.671 -72.435 37.845 0.00 0 F -ATOM 18550 C CG . LEU F . 143 ? -49.879 -73.655 38.306 0.00 0 F -ATOM 18551 C CD1 . LEU F . 143 ? -48.497 -73.218 38.755 0.00 0 F -ATOM 18552 C CD2 . LEU F . 143 ? -50.598 -74.395 39.423 0.00 0 F -ATOM 18553 N N . GLY F . 144 ? -52.456 -70.132 37.357 0.00 0 F -ATOM 18554 C CA . GLY F . 144 ? -52.820 -68.893 36.716 0.00 0 F -ATOM 18555 C C . GLY F . 144 ? -52.274 -67.695 37.447 0.00 0 F -ATOM 18556 O O . GLY F . 144 ? -51.721 -67.817 38.542 0.00 0 F -ATOM 18557 N N . CYS F . 145 ? -52.451 -66.531 36.830 0.00 0 F -ATOM 18558 C CA . CYS F . 145 ? -51.954 -65.277 37.369 0.00 0 F -ATOM 18559 C C . CYS F . 145 ? -52.988 -64.176 37.210 0.00 0 F -ATOM 18560 O O . CYS F . 145 ? -53.689 -64.121 36.197 0.00 0 F -ATOM 18561 C CB . CYS F . 145 ? -50.688 -64.880 36.637 0.00 0 F -ATOM 18562 S SG . CYS F . 145 ? -49.501 -64.109 37.730 0.00 0 F -ATOM 18563 N N . LEU F . 146 ? -53.073 -63.303 38.210 0.00 0 F -ATOM 18564 C CA . LEU F . 146 ? -54.012 -62.186 38.182 0.00 0 F -ATOM 18565 C C . LEU F . 146 ? -53.284 -60.850 38.248 0.00 0 F -ATOM 18566 O O . LEU F . 146 ? -52.520 -60.598 39.185 0.00 0 F -ATOM 18567 C CB . LEU F . 146 ? -55.028 -62.301 39.322 0.00 0 F -ATOM 18568 C CG . LEU F . 146 ? -56.103 -61.218 39.462 0.00 0 F -ATOM 18569 C CD1 . LEU F . 146 ? -57.034 -61.169 38.259 0.00 0 F -ATOM 18570 C CD2 . LEU F . 146 ? -56.891 -61.464 40.734 0.00 0 F -ATOM 18571 N N . VAL F . 147 ? -53.541 -60.008 37.244 0.00 0 F -ATOM 18572 C CA . VAL F . 147 ? -52.885 -58.716 37.069 0.00 0 F -ATOM 18573 C C . VAL F . 147 ? -53.969 -57.652 37.131 0.00 0 F -ATOM 18574 O O . VAL F . 147 ? -54.796 -57.552 36.221 0.00 0 F -ATOM 18575 C CB . VAL F . 147 ? -52.157 -58.670 35.704 0.00 0 F -ATOM 18576 C CG1 . VAL F . 147 ? -51.693 -57.264 35.352 0.00 0 F -ATOM 18577 C CG2 . VAL F . 147 ? -50.978 -59.620 35.703 0.00 0 F -ATOM 18578 N N . LYS F . 148 ? -54.006 -56.865 38.200 0.00 0 F -ATOM 18579 C CA . LYS F . 148 ? -55.121 -55.920 38.319 0.00 0 F -ATOM 18580 C C . LYS F . 148 ? -54.826 -54.551 38.925 0.00 0 F -ATOM 18581 O O . LYS F . 148 ? -53.923 -54.390 39.742 -1.07 0 F -ATOM 18582 C CB . LYS F . 148 ? -56.347 -56.573 38.981 0.00 0 F -ATOM 18583 C CG . LYS F . 148 ? -56.268 -56.782 40.485 0.00 0 F -ATOM 18584 C CD . LYS F . 148 ? -57.481 -57.549 41.016 0.00 0 F -ATOM 18585 C CE . LYS F . 148 ? -58.798 -56.809 40.819 0.00 0 F -ATOM 18586 N NZ . LYS F . 148 ? -58.903 -55.565 41.639 0.00 0 F -ATOM 18587 N N . GLY F . 149 ? -55.616 -53.575 38.481 0.00 0 F -ATOM 18588 C CA . GLY F . 149 ? -55.523 -52.203 38.938 0.00 0 F -ATOM 18589 C C . GLY F . 149 ? -54.455 -51.390 38.238 0.00 0 F -ATOM 18590 O O . GLY F . 149 ? -54.045 -50.341 38.750 0.00 0 F -ATOM 18591 N N . TYR F . 150 ? -54.007 -51.862 37.074 0.00 0 F -ATOM 18592 C CA . TYR F . 150 ? -52.987 -51.146 36.291 0.00 0 F -ATOM 18593 C C . TYR F . 150 ? -53.566 -50.147 35.274 0.00 0 F -ATOM 18594 O O . TYR F . 150 ? -54.759 -50.176 34.960 0.00 0 F -ATOM 18595 C CB . TYR F . 150 ? -51.992 -52.115 35.626 0.00 0 F -ATOM 18596 C CG . TYR F . 150 ? -52.519 -52.879 34.431 0.00 0 F -ATOM 18597 C CD1 . TYR F . 150 ? -52.302 -52.420 33.136 0.00 0 F -ATOM 18598 C CD2 . TYR F . 150 ? -53.223 -54.075 34.592 0.00 0 F -ATOM 18599 C CE1 . TYR F . 150 ? -52.778 -53.121 32.037 0.00 0 F -ATOM 18600 C CE2 . TYR F . 150 ? -53.706 -54.782 33.495 0.00 0 F -ATOM 18601 C CZ . TYR F . 150 ? -53.477 -54.299 32.223 0.00 0 F -ATOM 18602 O OH . TYR F . 150 ? -53.944 -54.988 31.134 0.00 0 F -ATOM 18603 N N . PHE F . 151 ? -52.700 -49.254 34.802 0.00 0 F -ATOM 18604 C CA . PHE F . 151 ? -53.015 -48.251 33.786 0.00 0 F -ATOM 18605 C C . PHE F . 151 ? -51.701 -47.619 33.354 0.00 0 F -ATOM 18606 O O . PHE F . 151 ? -50.873 -47.302 34.205 0.00 0 F -ATOM 18607 C CB . PHE F . 151 ? -53.920 -47.163 34.351 0.00 0 F -ATOM 18608 C CG . PHE F . 151 ? -54.544 -46.278 33.306 0.00 0 F -ATOM 18609 C CD1 . PHE F . 151 ? -53.877 -45.151 32.833 0.00 0 F -ATOM 18610 C CD2 . PHE F . 151 ? -55.816 -46.555 32.807 0.00 0 F -ATOM 18611 C CE1 . PHE F . 151 ? -54.466 -44.328 31.877 0.00 0 F -ATOM 18612 C CE2 . PHE F . 151 ? -56.408 -45.733 31.854 0.00 0 F -ATOM 18613 C CZ . PHE F . 151 ? -55.732 -44.619 31.390 0.00 0 F -ATOM 18614 N N . PRO F . 152 ? -51.499 -47.436 32.034 0.00 0 F -ATOM 18615 C CA . PRO F . 152 ? -52.411 -47.773 30.955 0.00 0 F -ATOM 18616 C C . PRO F . 152 ? -52.129 -49.156 30.382 0.00 0 F -ATOM 18617 O O . PRO F . 152 ? -51.345 -49.911 30.961 0.00 0 F -ATOM 18618 C CB . PRO F . 152 ? -52.110 -46.689 29.923 0.00 0 F -ATOM 18619 C CG . PRO F . 152 ? -50.644 -46.471 30.067 0.00 0 F -ATOM 18620 C CD . PRO F . 152 ? -50.289 -46.776 31.507 0.00 0 F -ATOM 18621 N N . GLU F . 153 ? -52.722 -49.422 29.218 -1.09 0 F -ATOM 18622 C CA . GLU F . 153 ? -52.946 -50.765 28.670 0.00 0 F -ATOM 18623 C C . GLU F . 153 ? -51.777 -51.755 28.446 0.00 0 F -ATOM 18624 O O . GLU F . 153 ? -51.929 -52.943 28.762 0.00 0 F -ATOM 18625 C CB . GLU F . 153 ? -53.840 -50.685 27.418 0.00 0 F -ATOM 18626 C CG . GLU F . 153 ? -54.038 -51.994 26.643 0.00 0 F -ATOM 18627 C CD . GLU F . 153 ? -54.673 -53.129 27.454 0.00 0 F -ATOM 18628 O OE1 . GLU F . 153 ? -54.819 -53.000 28.688 0.00 0 F -ATOM 18629 O OE2 . GLU F . 153 ? -55.017 -54.172 26.849 -1.21 0 F -ATOM 18630 N N . PRO F . 154 ? -50.633 -51.311 27.895 0.00 0 F -ATOM 18631 C CA . PRO F . 154 ? -49.691 -52.411 27.592 0.00 0 F -ATOM 18632 C C . PRO F . 154 ? -49.140 -53.103 28.856 0.00 0 F -ATOM 18633 O O . PRO F . 154 ? -48.795 -52.438 29.825 0.00 0 F -ATOM 18634 C CB . PRO F . 154 ? -48.589 -51.736 26.780 0.00 0 F -ATOM 18635 C CG . PRO F . 154 ? -48.669 -50.287 27.163 0.00 0 F -ATOM 18636 C CD . PRO F . 154 ? -50.055 -49.979 27.665 0.00 0 F -ATOM 18637 N N . VAL F . 155 ? -49.113 -54.436 28.829 -2.19 0 F -ATOM 18638 C CA . VAL F . 155 ? -48.649 -55.299 29.923 0.00 0 F -ATOM 18639 C C . VAL F . 155 ? -48.161 -56.633 29.339 0.00 0 F -ATOM 18640 O O . VAL F . 155 ? -48.852 -57.251 28.532 -3.35 0 F -ATOM 18641 C CB . VAL F . 155 ? -49.785 -55.544 30.944 0.00 0 F -ATOM 18642 C CG1 . VAL F . 155 ? -49.820 -56.982 31.436 0.00 0 F -ATOM 18643 C CG2 . VAL F . 155 ? -49.657 -54.590 32.115 0.00 0 F -ATOM 18644 N N . THR F . 156 ? -46.973 -57.075 29.726 0.00 0 F -ATOM 18645 C CA . THR F . 156 ? -46.463 -58.347 29.220 0.00 0 F -ATOM 18646 C C . THR F . 156 ? -46.459 -59.413 30.305 0.00 0 F -ATOM 18647 O O . THR F . 156 ? -45.819 -59.246 31.349 -1.07 0 F -ATOM 18648 C CB . THR F . 156 ? -45.046 -58.227 28.597 0.00 0 F -ATOM 18649 O OG1 . THR F . 156 ? -44.250 -57.295 29.349 -1.21 0 F -ATOM 18650 C CG2 . THR F . 156 ? -45.131 -57.767 27.151 0.00 0 F -ATOM 18651 N N . VAL F . 157 ? -47.171 -60.508 30.053 -0.42 0 F -ATOM 18652 C CA . VAL F . 157 ? -47.222 -61.621 30.995 0.00 0 F -ATOM 18653 C C . VAL F . 157 ? -46.524 -62.845 30.409 0.00 0 F -ATOM 18654 O O . VAL F . 157 ? -46.916 -63.352 29.360 -1.21 0 F -ATOM 18655 C CB . VAL F . 157 ? -48.668 -61.957 31.410 0.00 0 F -ATOM 18656 C CG1 . VAL F . 157 ? -48.694 -63.198 32.282 0.00 0 F -ATOM 18657 C CG2 . VAL F . 157 ? -49.291 -60.786 32.152 0.00 0 F -ATOM 18658 N N . THR F . 158 ? -45.499 -63.317 31.114 0.00 0 F -ATOM 18659 C CA . THR F . 158 ? -44.601 -64.361 30.625 0.00 0 F -ATOM 18660 C C . THR F . 158 ? -44.441 -65.466 31.675 0.00 0 F -ATOM 18661 O O . THR F . 158 ? -44.323 -65.182 32.870 0.00 0 F -ATOM 18662 C CB . THR F . 158 ? -43.232 -63.737 30.245 0.00 0 F -ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F -ATOM 18664 C CG2 . THR F . 158 ? -42.088 -64.668 30.526 0.00 0 F -ATOM 18665 N N . TRP F . 159 ? -44.435 -66.719 31.226 0.00 0 F -ATOM 18666 C CA . TRP F . 159 ? -44.328 -67.861 32.137 0.00 0 F -ATOM 18667 C C . TRP F . 159 ? -42.983 -68.529 32.099 0.00 0 F -ATOM 18668 O O . TRP F . 159 ? -42.617 -69.158 31.098 0.00 0 F -ATOM 18669 C CB . TRP F . 159 ? -45.428 -68.875 31.854 0.00 0 F -ATOM 18670 C CG . TRP F . 159 ? -46.798 -68.401 32.269 0.00 0 F -ATOM 18671 C CD1 . TRP F . 159 ? -47.791 -67.852 31.462 0.00 0 F -ATOM 18672 C CD2 . TRP F . 159 ? -47.373 -68.418 33.619 0.00 0 F -ATOM 18673 N NE1 . TRP F . 159 ? -48.904 -67.545 32.196 0.00 0 F -ATOM 18674 C CE2 . TRP F . 159 ? -48.721 -67.858 33.496 0.00 0 F -ATOM 18675 C CE3 . TRP F . 159 ? -46.928 -68.834 34.865 0.00 0 F -ATOM 18676 C CZ2 . TRP F . 159 ? -49.563 -67.728 34.587 0.00 0 F -ATOM 18677 C CZ3 . TRP F . 159 ? -47.788 -68.698 35.957 0.00 0 F -ATOM 18678 C CH2 . TRP F . 159 ? -49.072 -68.155 35.820 0.00 0 F -ATOM 18679 N N . ASN F . 160 ? -42.257 -68.415 33.214 0.00 0 F -ATOM 18680 C CA . ASN F . 160 ? -40.876 -68.911 33.348 0.00 0 F -ATOM 18681 C C . ASN F . 160 ? -39.920 -68.208 32.381 0.00 0 F -ATOM 18682 O O . ASN F . 160 ? -39.200 -68.851 31.615 -2.14 0 F -ATOM 18683 C CB . ASN F . 160 ? -40.800 -70.444 33.200 0.00 0 F -ATOM 18684 C CG . ASN F . 160 ? -41.259 -71.185 34.447 0.00 0 F -ATOM 18685 O OD1 . ASN F . 160 ? -40.903 -70.822 35.575 0.00 0 F -ATOM 18686 N ND2 . ASN F . 160 ? -42.043 -72.242 34.247 -1.26 0 F -ATOM 18687 N N . SER F . 161 ? -39.954 -66.878 32.418 0.00 0 F -ATOM 18688 C CA . SER F . 161 ? -39.085 -66.003 31.616 0.00 0 F -ATOM 18689 C C . SER F . 161 ? -39.113 -66.221 30.090 0.00 0 F -ATOM 18690 O O . SER F . 161 ? -38.416 -65.532 29.340 0.00 0 F -ATOM 18691 C CB . SER F . 161 ? -37.664 -66.001 32.184 0.00 0 F -ATOM 18692 O OG . SER F . 161 ? -37.698 -65.638 33.558 0.00 0 F -ATOM 18693 N N . GLY F . 162 ? -39.962 -67.150 29.650 0.00 0 F -ATOM 18694 C CA . GLY F . 162 ? -40.106 -67.515 28.240 0.00 0 F -ATOM 18695 C C . GLY F . 162 ? -40.032 -69.021 28.042 0.00 0 F -ATOM 18696 O O . GLY F . 162 ? -40.477 -69.547 27.016 -0.81 0 F -ATOM 18697 N N . SER F . 163 ? -39.497 -69.709 29.053 0.00 0 F -ATOM 18698 C CA . SER F . 163 ? -39.135 -71.130 28.974 0.00 0 F -ATOM 18699 C C . SER F . 163 ? -40.329 -72.088 28.953 0.00 0 F -ATOM 18700 O O . SER F . 163 ? -40.151 -73.304 29.004 0.00 0 F -ATOM 18701 C CB . SER F . 163 ? -38.190 -71.502 30.131 0.00 0 F -ATOM 18702 O OG . SER F . 163 ? -37.187 -70.519 30.343 0.00 0 F -ATOM 18703 N N . LEU F . 164 ? -41.536 -71.533 28.876 0.00 0 F -ATOM 18704 C CA . LEU F . 164 ? -42.780 -72.303 28.898 0.00 0 F -ATOM 18705 C C . LEU F . 164 ? -43.858 -71.442 28.257 0.00 0 F -ATOM 18706 O O . LEU F . 164 ? -44.196 -70.373 28.776 -1.07 0 F -ATOM 18707 C CB . LEU F . 164 ? -43.141 -72.662 30.344 0.00 0 F -ATOM 18708 C CG . LEU F . 164 ? -44.540 -73.110 30.772 0.00 0 F -ATOM 18709 C CD1 . LEU F . 164 ? -44.863 -74.542 30.366 0.00 0 F -ATOM 18710 C CD2 . LEU F . 164 ? -44.635 -72.950 32.279 0.00 0 F -ATOM 18711 N N . SER F . 165 ? -44.385 -71.888 27.122 -0.42 0 F -ATOM 18712 C CA . SER F . 165 ? -45.207 -71.003 26.292 0.00 0 F -ATOM 18713 C C . SER F . 165 ? -46.400 -71.661 25.605 0.00 0 F -ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F -ATOM 18715 C CB . SER F . 165 ? -44.337 -70.268 25.265 0.00 0 F -ATOM 18716 O OG . SER F . 165 ? -43.359 -71.131 24.714 0.00 0 F -ATOM 18717 N N . SER F . 166 ? -46.346 -72.980 25.434 0.00 0 F -ATOM 18718 C CA . SER F . 166 ? -47.517 -73.735 24.981 0.00 0 F -ATOM 18719 C C . SER F . 166 ? -48.451 -73.964 26.175 0.00 0 F -ATOM 18720 O O . SER F . 166 ? -47.993 -74.129 27.312 0.00 0 F -ATOM 18721 C CB . SER F . 166 ? -47.112 -75.061 24.324 0.00 0 F -ATOM 18722 O OG . SER F . 166 ? -46.472 -75.922 25.251 0.00 0 F -ATOM 18723 N N . GLY F . 167 ? -49.755 -73.956 25.910 -3.28 0 F -ATOM 18724 C CA . GLY F . 167 ? -50.763 -74.044 26.966 0.00 0 F -ATOM 18725 C C . GLY F . 167 ? -50.829 -72.786 27.822 0.00 0 F -ATOM 18726 O O . GLY F . 167 ? -50.900 -72.862 29.052 -2.14 0 F -ATOM 18727 N N . VAL F . 168 ? -50.792 -71.627 27.171 0.00 0 F -ATOM 18728 C CA . VAL F . 168 ? -50.907 -70.350 27.857 0.00 0 F -ATOM 18729 C C . VAL F . 168 ? -52.121 -69.619 27.284 0.00 0 F -ATOM 18730 O O . VAL F . 168 ? -52.340 -69.624 26.068 0.00 0 F -ATOM 18731 C CB . VAL F . 168 ? -49.615 -69.504 27.714 0.00 0 F -ATOM 18732 C CG1 . VAL F . 168 ? -49.763 -68.146 28.385 0.00 0 F -ATOM 18733 C CG2 . VAL F . 168 ? -48.420 -70.232 28.312 0.00 0 F -ATOM 18734 N N . HIS F . 169 ? -52.924 -69.029 28.165 0.00 0 F -ATOM 18735 C CA . HIS F . 169 ? -54.020 -68.161 27.754 0.00 0 F -ATOM 18736 C C . HIS F . 169 ? -53.971 -66.880 28.539 0.00 0 F -ATOM 18737 O O . HIS F . 169 ? -54.374 -66.839 29.701 0.00 0 F -ATOM 18738 C CB . HIS F . 169 ? -55.362 -68.842 27.970 0.00 0 F -ATOM 18739 C CG . HIS F . 169 ? -55.723 -69.856 26.913 0.00 0 F -ATOM 18740 N ND1 . HIS F . 169 ? -55.757 -71.177 27.163 -3.28 0 F -ATOM 18741 C CD2 . HIS F . 169 ? -56.105 -69.697 25.581 0.00 0 F -ATOM 18742 C CE1 . HIS F . 169 ? -56.136 -71.834 26.051 0.00 0 F -ATOM 18743 N NE2 . HIS F . 169 ? -56.352 -70.926 25.084 -5.47 0 F -ATOM 18744 N N . THR F . 170 ? -53.454 -65.827 27.912 -0.42 0 F -ATOM 18745 C CA . THR F . 170 ? -53.423 -64.493 28.498 0.00 0 F -ATOM 18746 C C . THR F . 170 ? -54.586 -63.686 27.935 0.00 0 F -ATOM 18747 O O . THR F . 170 ? -54.637 -63.403 26.737 0.00 0 F -ATOM 18748 C CB . THR F . 170 ? -52.099 -63.789 28.173 0.00 0 F -ATOM 18749 O OG1 . THR F . 170 ? -51.014 -64.548 28.718 0.00 0 F -ATOM 18750 C CG2 . THR F . 170 ? -52.076 -62.389 28.743 0.00 0 F -ATOM 18751 N N . PHE F . 171 ? -55.521 -63.318 28.799 0.00 0 F -ATOM 18752 C CA . PHE F . 171 ? -56.781 -62.744 28.347 0.00 0 F -ATOM 18753 C C . PHE F . 171 ? -56.667 -61.252 28.076 0.00 0 F -ATOM 18754 O O . PHE F . 171 ? -55.793 -60.595 28.630 -2.28 0 F -ATOM 18755 C CB . PHE F . 171 ? -57.901 -63.086 29.335 0.00 0 F -ATOM 18756 C CG . PHE F . 171 ? -58.228 -64.553 29.363 0.00 0 F -ATOM 18757 C CD1 . PHE F . 171 ? -57.546 -65.415 30.206 0.00 0 F -ATOM 18758 C CD2 . PHE F . 171 ? -59.181 -65.079 28.502 0.00 0 F -ATOM 18759 C CE1 . PHE F . 171 ? -57.818 -66.771 30.212 0.00 0 F -ATOM 18760 C CE2 . PHE F . 171 ? -59.462 -66.430 28.503 0.00 0 F -ATOM 18761 C CZ . PHE F . 171 ? -58.778 -67.278 29.363 0.00 0 F -ATOM 18762 N N . PRO F . 172 ? -57.510 -60.719 27.175 0.00 0 F -ATOM 18763 C CA . PRO F . 172 ? -57.509 -59.276 26.988 0.00 0 F -ATOM 18764 C C . PRO F . 172 ? -57.874 -58.583 28.291 0.00 0 F -ATOM 18765 O O . PRO F . 172 ? -58.633 -59.134 29.091 -1.07 0 F -ATOM 18766 C CB . PRO F . 172 ? -58.636 -59.057 25.976 0.00 0 F -ATOM 18767 C CG . PRO F . 172 ? -58.727 -60.333 25.221 0.00 0 F -ATOM 18768 C CD . PRO F . 172 ? -58.406 -61.402 26.221 0.00 0 F -ATOM 18769 N N . ALA F . 173 ? -57.335 -57.388 28.501 -1.09 0 F -ATOM 18770 C CA . ALA F . 173 ? -57.716 -56.568 29.637 0.00 0 F -ATOM 18771 C C . ALA F . 173 ? -59.174 -56.115 29.559 0.00 0 F -ATOM 18772 O O . ALA F . 173 ? -59.775 -56.055 28.477 -0.14 0 F -ATOM 18773 C CB . ALA F . 173 ? -56.808 -55.365 29.738 0.00 0 F -ATOM 18774 N N . VAL F . 174 ? -59.735 -55.820 30.729 0.00 0 F -ATOM 18775 C CA . VAL F . 174 ? -61.057 -55.220 30.856 0.00 0 F -ATOM 18776 C C . VAL F . 174 ? -60.987 -54.061 31.853 0.00 0 F -ATOM 18777 O O . VAL F . 174 ? -60.126 -54.050 32.745 0.00 0 F -ATOM 18778 C CB . VAL F . 174 ? -62.104 -56.267 31.288 0.00 0 F -ATOM 18779 C CG1 . VAL F . 174 ? -63.445 -55.619 31.628 0.00 0 F -ATOM 18780 C CG2 . VAL F . 174 ? -62.287 -57.305 30.188 0.00 0 F -ATOM 18781 N N . LEU F . 175 ? -61.892 -53.094 31.684 0.00 0 F -ATOM 18782 C CA . LEU F . 175 ? -61.974 -51.906 32.536 0.00 0 F -ATOM 18783 C C . LEU F . 175 ? -62.708 -52.169 33.856 0.00 0 F -ATOM 18784 O O . LEU F . 175 ? -63.936 -52.203 33.882 0.00 0 F -ATOM 18785 C CB . LEU F . 175 ? -62.664 -50.785 31.762 0.00 0 F -ATOM 18786 C CG . LEU F . 175 ? -62.001 -49.408 31.795 0.00 0 F -ATOM 18787 C CD1 . LEU F . 175 ? -60.484 -49.501 31.801 0.00 0 F -ATOM 18788 C CD2 . LEU F . 175 ? -62.469 -48.601 30.594 0.00 0 F -ATOM 18789 N N . GLN F . 176 ? -61.961 -52.347 34.947 0.00 0 F -ATOM 18790 C CA . GLN F . 176 ? -62.577 -52.801 36.206 0.00 0 F -ATOM 18791 C C . GLN F . 176 ? -63.177 -51.676 37.044 0.00 0 F -ATOM 18792 O O . GLN F . 176 ? -64.396 -51.488 37.035 0.00 0 F -ATOM 18793 C CB . GLN F . 176 ? -61.644 -53.703 37.041 0.00 0 F -ATOM 18794 C CG . GLN F . 176 ? -62.371 -54.451 38.162 0.00 0 F -ATOM 18795 C CD . GLN F . 176 ? -61.608 -55.650 38.713 0.00 0 F -ATOM 18796 O OE1 . GLN F . 176 ? -60.425 -55.835 38.443 0.00 0 F -ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F -ATOM 18798 N N . SER F . 177 ? -62.338 -50.947 37.778 0.00 0 F -ATOM 18799 C CA . SER F . 177 ? -62.782 -49.708 38.403 0.00 0 F -ATOM 18800 C C . SER F . 177 ? -62.696 -48.641 37.315 0.00 0 F -ATOM 18801 O O . SER F . 177 ? -63.599 -48.520 36.485 -2.55 0 F -ATOM 18802 C CB . SER F . 177 ? -61.917 -49.362 39.617 0.00 0 F -ATOM 18803 O OG . SER F . 177 ? -60.535 -49.441 39.307 -4.29 0 F -ATOM 18804 N N . ASP F . 178 ? -61.608 -47.880 37.317 -2.19 0 F -ATOM 18805 C CA . ASP F . 178 ? -61.209 -47.119 36.150 0.00 0 F -ATOM 18806 C C . ASP F . 178 ? -59.755 -47.473 35.871 0.00 0 F -ATOM 18807 O O . ASP F . 178 ? -58.958 -46.626 35.479 -1.07 0 F -ATOM 18808 C CB . ASP F . 178 ? -61.412 -45.623 36.378 0.00 0 F -ATOM 18809 C CG . ASP F . 178 ? -62.844 -45.287 36.768 0.00 0 F -ATOM 18810 O OD1 . ASP F . 178 ? -63.775 -45.737 36.064 0.00 0 F -ATOM 18811 O OD2 . ASP F . 178 ? -63.042 -44.578 37.781 -0.81 0 F -ATOM 18812 N N . LEU F . 179 ? -59.433 -48.750 36.096 0.00 0 F -ATOM 18813 C CA . LEU F . 179 ? -58.120 -49.325 35.816 0.00 0 F -ATOM 18814 C C . LEU F . 179 ? -58.304 -50.622 35.037 0.00 0 F -ATOM 18815 O O . LEU F . 179 ? -59.431 -51.031 34.766 0.00 0 F -ATOM 18816 C CB . LEU F . 179 ? -57.368 -49.615 37.114 0.00 0 F -ATOM 18817 C CG . LEU F . 179 ? -57.325 -48.551 38.214 0.00 0 F -ATOM 18818 C CD1 . LEU F . 179 ? -57.181 -49.206 39.577 0.00 0 F -ATOM 18819 C CD2 . LEU F . 179 ? -56.215 -47.547 37.968 0.00 0 F -ATOM 18820 N N . TYR F . 180 ? -57.194 -51.272 34.699 0.00 0 F -ATOM 18821 C CA . TYR F . 180 ? -57.210 -52.486 33.876 0.00 0 F -ATOM 18822 C C . TYR F . 180 ? -56.984 -53.785 34.658 0.00 0 F -ATOM 18823 O O . TYR F . 180 ? -56.265 -53.806 35.665 0.00 0 F -ATOM 18824 C CB . TYR F . 180 ? -56.173 -52.378 32.753 0.00 0 F -ATOM 18825 C CG . TYR F . 180 ? -56.505 -51.360 31.677 0.00 0 F -ATOM 18826 C CD1 . TYR F . 180 ? -57.699 -51.440 30.948 0.00 0 F -ATOM 18827 C CD2 . TYR F . 180 ? -55.617 -50.333 31.366 0.00 0 F -ATOM 18828 C CE1 . TYR F . 180 ? -58.000 -50.519 29.959 0.00 0 F -ATOM 18829 C CE2 . TYR F . 180 ? -55.914 -49.406 30.377 0.00 0 F -ATOM 18830 C CZ . TYR F . 180 ? -57.105 -49.505 29.681 0.00 0 F -ATOM 18831 O OH . TYR F . 180 ? -57.398 -48.591 28.700 -1.62 0 F -ATOM 18832 N N . THR F . 181 ? -57.594 -54.866 34.167 0.00 0 F -ATOM 18833 C CA . THR F . 181 ? -57.477 -56.202 34.773 0.00 0 F -ATOM 18834 C C . THR F . 181 ? -57.342 -57.286 33.707 0.00 0 F -ATOM 18835 O O . THR F . 181 ? -58.046 -57.274 32.705 -1.07 0 F -ATOM 18836 C CB . THR F . 181 ? -58.697 -56.500 35.672 0.00 0 F -ATOM 18837 O OG1 . THR F . 181 ? -58.748 -55.525 36.716 0.00 0 F -ATOM 18838 C CG2 . THR F . 181 ? -58.630 -57.898 36.291 0.00 0 F -ATOM 18839 N N . LEU F . 182 ? -56.424 -58.214 33.923 0.00 0 F -ATOM 18840 C CA . LEU F . 182 ? -56.326 -59.403 33.084 0.00 0 F -ATOM 18841 C C . LEU F . 182 ? -55.770 -60.572 33.883 0.00 0 F -ATOM 18842 O O . LEU F . 182 ? -55.048 -60.395 34.874 0.00 0 F -ATOM 18843 C CB . LEU F . 182 ? -55.467 -59.155 31.822 0.00 0 F -ATOM 18844 C CG . LEU F . 182 ? -53.924 -59.062 31.868 0.00 0 F -ATOM 18845 C CD1 . LEU F . 182 ? -53.262 -60.419 31.978 0.00 0 F -ATOM 18846 C CD2 . LEU F . 182 ? -53.381 -58.360 30.636 0.00 0 F -ATOM 18847 N N . SER F . 183 ? -56.097 -61.768 33.425 -1.09 0 F -ATOM 18848 C CA . SER F . 183 ? -55.530 -62.966 33.996 0.00 0 F -ATOM 18849 C C . SER F . 183 ? -54.885 -63.829 32.911 0.00 0 F -ATOM 18850 O O . SER F . 183 ? -55.290 -63.794 31.741 0.00 0 F -ATOM 18851 C CB . SER F . 183 ? -56.604 -63.742 34.762 0.00 0 F -ATOM 18852 O OG . SER F . 183 ? -57.829 -63.770 34.045 -4.29 0 F -ATOM 18853 N N . SER F . 184 ? -53.868 -64.590 33.307 0.00 0 F -ATOM 18854 C CA . SER F . 184 ? -53.184 -65.490 32.394 0.00 0 F -ATOM 18855 C C . SER F . 184 ? -53.095 -66.878 32.998 0.00 0 F -ATOM 18856 O O . SER F . 184 ? -52.547 -67.056 34.083 0.00 0 F -ATOM 18857 C CB . SER F . 184 ? -51.792 -64.967 32.056 0.00 0 F -ATOM 18858 O OG . SER F . 184 ? -51.185 -65.774 31.063 0.00 0 F -ATOM 18859 N N . SER F . 185 ? -53.653 -67.854 32.291 0.00 0 F -ATOM 18860 C CA . SER F . 185 ? -53.609 -69.237 32.723 0.00 0 F -ATOM 18861 C C . SER F . 185 ? -52.531 -69.998 31.974 0.00 0 F -ATOM 18862 O O . SER F . 185 ? -52.106 -69.597 30.883 0.00 0 F -ATOM 18863 C CB . SER F . 185 ? -54.953 -69.912 32.480 0.00 0 F -ATOM 18864 O OG . SER F . 185 ? -55.222 -70.014 31.093 0.00 0 F -ATOM 18865 N N . VAL F . 186 ? -52.111 -71.108 32.570 0.00 0 F -ATOM 18866 C CA . VAL F . 186 ? -51.123 -71.995 31.987 0.00 0 F -ATOM 18867 C C . VAL F . 186 ? -51.316 -73.391 32.565 0.00 0 F -ATOM 18868 O O . VAL F . 186 ? -51.391 -73.561 33.783 0.00 0 F -ATOM 18869 C CB . VAL F . 186 ? -49.680 -71.488 32.221 0.00 0 F -ATOM 18870 C CG1 . VAL F . 186 ? -49.343 -71.400 33.702 0.00 0 F -ATOM 18871 C CG2 . VAL F . 186 ? -48.683 -72.373 31.498 0.00 0 F -ATOM 18872 N N . THR F . 187 ? -51.411 -74.382 31.685 0.00 0 F -ATOM 18873 C CA . THR F . 187 ? -51.560 -75.766 32.110 0.00 0 F -ATOM 18874 C C . THR F . 187 ? -50.254 -76.548 31.892 0.00 0 F -ATOM 18875 O O . THR F . 187 ? -49.807 -76.725 30.760 -2.14 0 F -ATOM 18876 C CB . THR F . 187 ? -52.733 -76.465 31.383 0.00 0 F -ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F -ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F -ATOM 18879 N N . VAL F . 188 ? -49.638 -76.992 32.982 0.00 0 F -ATOM 18880 C CA . VAL F . 188 ? -48.479 -77.887 32.904 0.00 0 F -ATOM 18881 C C . VAL F . 188 ? -48.910 -79.287 33.341 0.00 0 F -ATOM 18882 O O . VAL F . 188 ? -49.870 -79.411 34.100 0.00 0 F -ATOM 18883 C CB . VAL F . 188 ? -47.284 -77.392 33.761 0.00 0 F -ATOM 18884 C CG1 . VAL F . 188 ? -46.773 -76.056 33.248 0.00 0 F -ATOM 18885 C CG2 . VAL F . 188 ? -47.651 -77.295 35.238 0.00 0 F -ATOM 18886 N N . PRO F . 189 ? -48.231 -80.348 32.848 0.00 0 F -ATOM 18887 C CA . PRO F . 189 ? -48.551 -81.690 33.350 0.00 0 F -ATOM 18888 C C . PRO F . 189 ? -48.291 -81.810 34.859 0.00 0 F -ATOM 18889 O O . PRO F . 189 ? -47.344 -81.202 35.375 0.00 0 F -ATOM 18890 C CB . PRO F . 189 ? -47.603 -82.598 32.558 0.00 0 F -ATOM 18891 C CG . PRO F . 189 ? -47.343 -81.849 31.300 0.00 0 F -ATOM 18892 C CD . PRO F . 189 ? -47.291 -80.405 31.713 0.00 0 F -ATOM 18893 N N . SER F . 190 ? -49.136 -82.590 35.539 0.00 0 F -ATOM 18894 C CA . SER F . 190 ? -49.149 -82.701 37.004 0.00 0 F -ATOM 18895 C C . SER F . 190 ? -47.801 -83.066 37.607 0.00 0 F -ATOM 18896 O O . SER F . 190 ? -47.486 -82.674 38.725 -2.55 0 F -ATOM 18897 C CB . SER F . 190 ? -50.200 -83.717 37.448 0.00 0 F -ATOM 18898 O OG . SER F . 190 ? -51.490 -83.333 37.012 -2.14 0 F -ATOM 18899 N N . SER F . 191 ? -47.014 -83.821 36.852 0.00 0 F -ATOM 18900 C CA . SER F . 191 ? -45.679 -84.236 37.265 0.00 0 F -ATOM 18901 C C . SER F . 191 ? -44.770 -83.039 37.560 0.00 0 F -ATOM 18902 O O . SER F . 191 ? -44.028 -83.041 38.547 0.00 0 F -ATOM 18903 C CB . SER F . 191 ? -45.053 -85.111 36.173 0.00 0 F -ATOM 18904 O OG . SER F . 191 ? -46.009 -86.002 35.615 0.00 0 F -ATOM 18905 N N . THR F . 192 ? -44.867 -82.015 36.709 0.00 0 F -ATOM 18906 C CA . THR F . 192 ? -43.937 -80.877 36.683 0.00 0 F -ATOM 18907 C C . THR F . 192 ? -44.031 -79.912 37.870 0.00 0 F -ATOM 18908 O O . THR F . 192 ? -43.070 -79.191 38.163 0.00 0 F -ATOM 18909 C CB . THR F . 192 ? -44.082 -80.073 35.368 0.00 0 F -ATOM 18910 O OG1 . THR F . 192 ? -45.466 -79.815 35.104 0.00 0 F -ATOM 18911 C CG2 . THR F . 192 ? -43.492 -80.850 34.196 0.00 0 F -ATOM 18912 N N . TRP F . 193 ? -45.180 -79.917 38.546 0.00 0 F -ATOM 18913 C CA . TRP F . 193 ? -45.483 -78.955 39.615 0.00 0 F -ATOM 18914 C C . TRP F . 193 ? -46.146 -79.639 40.788 0.00 0 F -ATOM 18915 O O . TRP F . 193 ? -46.971 -80.531 40.586 -2.14 0 F -ATOM 18916 C CB . TRP F . 193 ? -46.371 -77.831 39.060 0.00 0 F -ATOM 18917 C CG . TRP F . 193 ? -46.735 -76.756 40.061 0.00 0 F -ATOM 18918 C CD1 . TRP F . 193 ? -45.989 -75.634 40.419 0.00 0 F -ATOM 18919 C CD2 . TRP F . 193 ? -47.958 -76.676 40.871 0.00 0 F -ATOM 18920 N NE1 . TRP F . 193 ? -46.643 -74.896 41.371 0.00 0 F -ATOM 18921 C CE2 . TRP F . 193 ? -47.830 -75.461 41.685 0.00 0 F -ATOM 18922 C CE3 . TRP F . 193 ? -49.098 -77.464 41.005 0.00 0 F -ATOM 18923 C CZ2 . TRP F . 193 ? -48.814 -75.072 42.584 0.00 0 F -ATOM 18924 C CZ3 . TRP F . 193 ? -50.083 -77.062 41.915 0.00 0 F -ATOM 18925 C CH2 . TRP F . 193 ? -49.944 -75.896 42.684 0.00 0 F -ATOM 18926 N N . PRO F . 194 ? -45.824 -79.222 42.033 0.00 0 F -ATOM 18927 C CA . PRO F . 194 ? -44.938 -78.129 42.446 0.00 0 F -ATOM 18928 C C . PRO F . 194 ? -43.476 -78.517 42.585 0.00 0 F -ATOM 18929 O O . PRO F . 194 ? -42.717 -77.816 43.261 -0.14 0 F -ATOM 18930 C CB . PRO F . 194 ? -45.501 -77.722 43.805 0.00 0 F -ATOM 18931 C CG . PRO F . 194 ? -46.078 -78.977 44.353 0.00 0 F -ATOM 18932 C CD . PRO F . 194 ? -46.540 -79.802 43.185 0.00 0 F -ATOM 18933 N N . SER F . 195 ? -43.090 -79.621 41.950 -1.09 0 F -ATOM 18934 C CA . SER F . 195 ? -41.693 -80.053 41.910 0.00 0 F -ATOM 18935 C C . SER F . 195 ? -40.764 -78.980 41.312 0.00 0 F -ATOM 18936 O O . SER F . 195 ? -39.823 -78.531 41.971 -2.28 0 F -ATOM 18937 C CB . SER F . 195 ? -41.571 -81.384 41.158 0.00 0 F -ATOM 18938 O OG . SER F . 195 ? -42.597 -81.520 40.191 -1.07 0 F -ATOM 18939 N N . GLU F . 196 ? -41.048 -78.563 40.079 0.00 0 F -ATOM 18940 C CA . GLU F . 196 ? -40.281 -77.505 39.413 0.00 0 F -ATOM 18941 C C . GLU F . 196 ? -40.962 -76.141 39.573 0.00 0 F -ATOM 18942 O O . GLU F . 196 ? -42.182 -76.064 39.750 -2.14 0 F -ATOM 18943 C CB . GLU F . 196 ? -40.085 -77.831 37.927 0.00 0 F -ATOM 18944 C CG . GLU F . 196 ? -39.266 -79.086 37.649 0.00 0 F -ATOM 18945 C CD . GLU F . 196 ? -39.319 -79.517 36.192 0.00 0 F -ATOM 18946 O OE1 . GLU F . 196 ? -39.770 -78.723 35.338 0.00 0 F -ATOM 18947 O OE2 . GLU F . 196 ? -38.908 -80.658 35.895 0.00 0 F -ATOM 18948 N N . THR F . 197 ? -40.168 -75.075 39.493 -1.51 0 F -ATOM 18949 C CA . THR F . 197 ? -40.650 -73.716 39.733 0.00 0 F -ATOM 18950 C C . THR F . 197 ? -41.474 -73.165 38.571 0.00 0 F -ATOM 18951 O O . THR F . 197 ? -40.961 -73.010 37.460 -2.28 0 F -ATOM 18952 C CB . THR F . 197 ? -39.483 -72.743 39.989 0.00 0 F -ATOM 18953 O OG1 . THR F . 197 ? -38.459 -73.393 40.750 -0.81 0 F -ATOM 18954 C CG2 . THR F . 197 ? -39.969 -71.509 40.740 0.00 0 F -ATOM 18955 N N . VAL F . 198 ? -42.744 -72.859 38.840 0.00 0 F -ATOM 18956 C CA . VAL F . 198 ? -43.624 -72.199 37.864 0.00 0 F -ATOM 18957 C C . VAL F . 198 ? -43.876 -70.748 38.265 0.00 0 F -ATOM 18958 O O . VAL F . 198 ? -44.564 -70.477 39.251 0.00 0 F -ATOM 18959 C CB . VAL F . 198 ? -44.972 -72.923 37.704 0.00 0 F -ATOM 18960 C CG1 . VAL F . 198 ? -45.789 -72.268 36.600 0.00 0 F -ATOM 18961 C CG2 . VAL F . 198 ? -44.753 -74.394 37.400 0.00 0 F -ATOM 18962 N N . THR F . 199 ? -43.324 -69.823 37.484 0.00 0 F -ATOM 18963 C CA . THR F . 199 ? -43.342 -68.407 37.837 0.00 0 F -ATOM 18964 C C . THR F . 199 ? -44.047 -67.531 36.792 0.00 0 F -ATOM 18965 O O . THR F . 199 ? -43.945 -67.757 35.582 0.00 0 F -ATOM 18966 C CB . THR F . 199 ? -41.912 -67.886 38.121 0.00 0 F -ATOM 18967 O OG1 . THR F . 199 ? -41.221 -68.815 38.968 0.00 0 F -ATOM 18968 C CG2 . THR F . 199 ? -41.945 -66.513 38.804 0.00 0 F -ATOM 18969 N N . CYS F . 200 ? -44.759 -66.526 37.288 0.00 0 F -ATOM 18970 C CA . CYS F . 200 ? -45.507 -65.601 36.459 0.00 0 F -ATOM 18971 C C . CYS F . 200 ? -44.769 -64.260 36.374 0.00 0 F -ATOM 18972 O O . CYS F . 200 ? -44.569 -63.604 37.397 0.00 0 F -ATOM 18973 C CB . CYS F . 200 ? -46.896 -65.432 37.072 0.00 0 F -ATOM 18974 S SG . CYS F . 200 ? -47.841 -63.976 36.580 0.00 0 F -ATOM 18975 N N . ASN F . 201 ? -44.366 -63.866 35.160 0.00 0 F -ATOM 18976 C CA . ASN F . 201 ? -43.588 -62.637 34.931 0.00 0 F -ATOM 18977 C C . ASN F . 201 ? -44.413 -61.521 34.337 0.00 0 F -ATOM 18978 O O . ASN F . 201 ? -44.778 -61.563 33.166 -1.07 0 F -ATOM 18979 C CB . ASN F . 201 ? -42.411 -62.896 33.991 0.00 0 F -ATOM 18980 C CG . ASN F . 201 ? -41.460 -63.943 34.513 0.00 0 F -ATOM 18981 O OD1 . ASN F . 201 ? -41.037 -64.825 33.771 -1.07 0 F -ATOM 18982 N ND2 . ASN F . 201 ? -41.115 -63.855 35.792 -1.09 0 F -ATOM 18983 N N . VAL F . 202 ? -44.684 -60.510 35.144 0.00 0 F -ATOM 18984 C CA . VAL F . 202 ? -45.481 -59.375 34.707 0.00 0 F -ATOM 18985 C C . VAL F . 202 ? -44.586 -58.170 34.548 0.00 0 F -ATOM 18986 O O . VAL F . 202 ? -43.776 -57.868 35.435 -1.07 0 F -ATOM 18987 C CB . VAL F . 202 ? -46.568 -59.022 35.730 0.00 0 F -ATOM 18988 C CG1 . VAL F . 202 ? -47.521 -57.988 35.161 0.00 0 F -ATOM 18989 C CG2 . VAL F . 202 ? -47.326 -60.269 36.129 0.00 0 F -ATOM 18990 N N . ALA F . 203 ? -44.731 -57.485 33.420 0.00 0 F -ATOM 18991 C CA . ALA F . 203 ? -44.019 -56.239 33.201 0.00 0 F -ATOM 18992 C C . ALA F . 203 ? -45.007 -55.155 32.804 0.00 0 F -ATOM 18993 O O . ALA F . 203 ? -45.940 -55.414 32.038 0.00 0 F -ATOM 18994 C CB . ALA F . 203 ? -42.953 -56.422 32.137 0.00 0 F -ATOM 18995 N N . HIS F . 204 ? -44.817 -53.955 33.352 0.00 0 F -ATOM 18996 C CA . HIS F . 204 ? -45.615 -52.784 32.980 0.00 0 F -ATOM 18997 C C . HIS F . 204 ? -44.697 -51.661 32.575 0.00 0 F -ATOM 18998 O O . HIS F . 204 ? -44.219 -50.898 33.429 0.00 0 F -ATOM 18999 C CB . HIS F . 204 ? -46.531 -52.364 34.123 0.00 0 F -ATOM 19000 C CG . HIS F . 204 ? -47.589 -51.355 33.726 0.00 0 F -ATOM 19001 N ND1 . HIS F . 204 ? -47.857 -50.263 34.463 0.00 0 F -ATOM 19002 C CD2 . HIS F . 204 ? -48.452 -51.309 32.628 0.00 0 F -ATOM 19003 C CE1 . HIS F . 204 ? -48.844 -49.553 33.874 0.00 0 F -ATOM 19004 N NE2 . HIS F . 204 ? -49.205 -50.192 32.748 0.00 0 F -ATOM 19005 N N . PRO F . 205 ? -44.429 -51.544 31.256 0.00 0 F -ATOM 19006 C CA . PRO F . 205 ? -43.407 -50.624 30.749 0.00 0 F -ATOM 19007 C C . PRO F . 205 ? -43.682 -49.183 31.166 0.00 0 F -ATOM 19008 O O . PRO F . 205 ? -42.746 -48.444 31.483 -1.21 0 F -ATOM 19009 C CB . PRO F . 205 ? -43.522 -50.771 29.224 0.00 0 F -ATOM 19010 C CG . PRO F . 205 ? -44.234 -52.062 29.003 0.00 0 F -ATOM 19011 C CD . PRO F . 205 ? -45.175 -52.187 30.159 0.00 0 F -ATOM 19012 N N . ALA F . 206 ? -44.962 -48.812 31.184 0.00 0 F -ATOM 19013 C CA . ALA F . 206 ? -45.384 -47.452 31.504 0.00 0 F -ATOM 19014 C C . ALA F . 206 ? -45.034 -47.029 32.938 0.00 0 F -ATOM 19015 O O . ALA F . 206 ? -44.718 -45.864 33.181 0.00 0 F -ATOM 19016 C CB . ALA F . 206 ? -46.873 -47.283 31.231 0.00 0 F -ATOM 19017 N N . SER F . 207 ? -45.086 -47.971 33.877 0.00 0 F -ATOM 19018 C CA . SER F . 207 ? -44.717 -47.691 35.272 0.00 0 F -ATOM 19019 C C . SER F . 207 ? -43.330 -48.233 35.618 0.00 0 F -ATOM 19020 O O . SER F . 207 ? -42.945 -48.264 36.789 0.00 0 F -ATOM 19021 C CB . SER F . 207 ? -45.780 -48.212 36.258 0.00 0 F -ATOM 19022 O OG . SER F . 207 ? -45.886 -49.629 36.246 0.00 0 F -ATOM 19023 N N . SER F . 208 ? -42.587 -48.644 34.588 0.00 0 F -ATOM 19024 C CA . SER F . 208 ? -41.227 -49.171 34.744 0.00 0 F -ATOM 19025 C C . SER F . 208 ? -41.172 -50.181 35.884 0.00 0 F -ATOM 19026 O O . SER F . 208 ? -40.433 -49.995 36.856 0.00 0 F -ATOM 19027 C CB . SER F . 208 ? -40.216 -48.038 34.988 0.00 0 F -ATOM 19028 O OG . SER F . 208 ? -40.347 -46.997 34.035 -0.54 0 F -ATOM 19029 N N . THR F . 209 ? -41.979 -51.233 35.769 0.00 0 F -ATOM 19030 C CA . THR F . 209 ? -42.084 -52.250 36.811 0.00 0 F -ATOM 19031 C C . THR F . 209 ? -42.053 -53.660 36.242 0.00 0 F -ATOM 19032 O O . THR F . 209 ? -42.773 -53.983 35.294 0.00 0 F -ATOM 19033 C CB . THR F . 209 ? -43.368 -52.094 37.650 0.00 0 F -ATOM 19034 O OG1 . THR F . 209 ? -44.468 -51.791 36.785 0.00 0 F -ATOM 19035 C CG2 . THR F . 209 ? -43.218 -50.988 38.682 0.00 0 F -ATOM 19036 N N . LYS F . 210 ? -41.188 -54.481 36.824 -2.19 0 F -ATOM 19037 C CA . LYS F . 210 ? -41.187 -55.916 36.603 0.00 0 F -ATOM 19038 C C . LYS F . 210 ? -41.489 -56.564 37.949 0.00 0 F -ATOM 19039 O O . LYS F . 210 ? -40.818 -56.273 38.947 0.00 0 F -ATOM 19040 C CB . LYS F . 210 ? -39.824 -56.394 36.090 0.00 0 F -ATOM 19041 C CG . LYS F . 210 ? -39.488 -56.019 34.651 0.00 0 F -ATOM 19042 C CD . LYS F . 210 ? -37.986 -56.145 34.400 0.00 0 F -ATOM 19043 C CE . LYS F . 210 ? -37.636 -56.282 32.923 0.00 0 F -ATOM 19044 N NZ . LYS F . 210 ? -37.796 -55.014 32.160 0.00 0 F -ATOM 19045 N N . VAL F . 211 ? -42.513 -57.413 37.987 0.00 0 F -ATOM 19046 C CA . VAL F . 211 ? -42.838 -58.179 39.193 0.00 0 F -ATOM 19047 C C . VAL F . 211 ? -42.859 -59.670 38.847 0.00 0 F -ATOM 19048 O O . VAL F . 211 ? -43.095 -60.040 37.694 0.00 0 F -ATOM 19049 C CB . VAL F . 211 ? -44.179 -57.731 39.823 0.00 0 F -ATOM 19050 C CG1 . VAL F . 211 ? -44.437 -58.447 41.146 0.00 0 F -ATOM 19051 C CG2 . VAL F . 211 ? -44.191 -56.223 40.041 0.00 0 F -ATOM 19052 N N . ASP F . 212 ? -42.580 -60.510 39.843 0.00 0 F -ATOM 19053 C CA . ASP F . 212 ? -42.640 -61.959 39.690 0.00 0 F -ATOM 19054 C C . ASP F . 212 ? -43.374 -62.604 40.860 0.00 0 F -ATOM 19055 O O . ASP F . 212 ? -43.159 -62.229 42.019 -4.43 0 F -ATOM 19056 C CB . ASP F . 212 ? -41.233 -62.551 39.597 0.00 0 F -ATOM 19057 C CG . ASP F . 212 ? -40.449 -62.029 38.410 0.00 0 F -ATOM 19058 O OD1 . ASP F . 212 ? -41.039 -61.850 37.322 -3.21 0 F -ATOM 19059 O OD2 . ASP F . 212 ? -39.227 -61.812 38.564 0.00 0 F -ATOM 19060 N N . LYS F . 213 ? -44.243 -63.565 40.547 0.00 0 F -ATOM 19061 C CA . LYS F . 213 ? -44.874 -64.408 41.558 0.00 0 F -ATOM 19062 C C . LYS F . 213 ? -44.603 -65.866 41.257 0.00 0 F -ATOM 19063 O O . LYS F . 213 ? -44.994 -66.370 40.199 0.00 0 F -ATOM 19064 C CB . LYS F . 213 ? -46.391 -64.188 41.636 0.00 0 F -ATOM 19065 C CG . LYS F . 213 ? -46.834 -62.922 42.354 0.00 0 F -ATOM 19066 C CD . LYS F . 213 ? -46.412 -62.865 43.818 0.00 0 F -ATOM 19067 C CE . LYS F . 213 ? -46.215 -61.414 44.248 0.00 0 F -ATOM 19068 N NZ . LYS F . 213 ? -45.856 -61.269 45.685 -0.17 0 F -ATOM 19069 N N . LYS F . 214 ? -43.915 -66.524 42.187 -0.84 0 F -ATOM 19070 C CA . LYS F . 214 ? -43.826 -67.978 42.215 0.00 0 F -ATOM 19071 C C . LYS F . 214 ? -45.157 -68.506 42.750 0.00 0 F -ATOM 19072 O O . LYS F . 214 ? -45.685 -67.994 43.741 -6.17 0 F -ATOM 19073 C CB . LYS F . 214 ? -42.662 -68.429 43.110 0.00 0 F -ATOM 19074 C CG . LYS F . 214 ? -42.470 -69.944 43.219 0.00 0 F -ATOM 19075 C CD . LYS F . 214 ? -41.436 -70.328 44.271 0.00 0 F -ATOM 19076 C CE . LYS F . 214 ? -41.819 -69.830 45.661 0.00 0 F -ATOM 19077 N NZ . LYS F . 214 ? -40.819 -70.204 46.701 0.00 0 F -ATOM 19078 N N . ILE F . 215 ? -45.693 -69.525 42.089 0.00 0 F -ATOM 19079 C CA . ILE F . 215 ? -46.990 -70.081 42.459 0.00 0 F -ATOM 19080 C C . ILE F . 215 ? -46.859 -71.322 43.358 0.00 0 F -ATOM 19081 O O . ILE F . 215 ? -46.638 -72.447 42.892 -1.07 0 F -ATOM 19082 C CB . ILE F . 215 ? -47.864 -70.312 41.208 0.00 0 F -ATOM 19083 C CG1 . ILE F . 215 ? -48.181 -68.955 40.577 0.00 0 F -ATOM 19084 C CG2 . ILE F . 215 ? -49.146 -71.052 41.557 0.00 0 F -ATOM 19085 C CD1 . ILE F . 215 ? -48.997 -69.026 39.309 0.00 0 F -ATOM 19086 N N . VAL F . 216 ? -46.994 -71.083 44.659 -1.09 0 F -ATOM 19087 C CA . VAL F . 216 ? -46.846 -72.114 45.684 0.00 0 F -ATOM 19088 C C . VAL F . 216 ? -48.127 -72.957 45.745 0.00 0 F -ATOM 19089 O O . VAL F . 216 ? -49.214 -72.429 45.506 -1.07 0 F -ATOM 19090 C CB . VAL F . 216 ? -46.563 -71.464 47.063 0.00 0 F -ATOM 19091 C CG1 . VAL F . 216 ? -45.939 -72.461 48.031 0.00 0 F -ATOM 19092 C CG2 . VAL F . 216 ? -45.656 -70.249 46.913 0.00 0 F -ATOM 19093 N N . PRO F . 217 ? -48.009 -74.271 46.051 0.00 0 F -ATOM 19094 C CA . PRO F . 217 ? -49.210 -75.102 46.263 0.00 0 F -ATOM 19095 C C . PRO F . 217 ? -50.076 -74.617 47.429 0.00 0 F -ATOM 19096 O O . PRO F . 217 ? -49.576 -73.928 48.326 -4.69 0 F -ATOM 19097 C CB . PRO F . 217 ? -48.636 -76.496 46.563 0.00 0 F -ATOM 19098 C CG . PRO F . 217 ? -47.191 -76.282 46.885 0.00 0 F -ATOM 19099 C CD . PRO F . 217 ? -46.779 -75.085 46.082 0.00 0 F -ATOM 19100 N N . ARG F . 218 ? -51.357 -74.992 47.405 0.00 0 F -ATOM 19101 C CA . ARG F . 218 ? -52.383 -74.499 48.346 0.00 0 F -ATOM 19102 C C . ARG F . 218 ? -52.682 -73.016 48.160 0.00 0 F -ATOM 19103 O O . ARG F . 218 ? -51.945 -72.162 48.648 -5.76 0 F -ATOM 19104 C CB . ARG F . 218 ? -52.043 -74.804 49.815 0.00 0 F -ATOM 19105 C CG . ARG F . 218 ? -52.444 -76.197 50.256 0.00 0 F -ATOM 19106 C CD . ARG F . 218 ? -53.131 -76.165 51.611 0.00 0 F -ATOM 19107 N NE . ARG F . 218 ? -53.983 -77.342 51.790 0.00 0 F -ATOM 19108 C CZ . ARG F . 218 ? -55.082 -77.385 52.542 0.00 0 F -ATOM 19109 N NH1 . ARG F . 218 ? -55.492 -76.306 53.204 0.00 0 F -ATOM 19110 N NH2 . ARG F . 218 ? -55.780 -78.512 52.627 -4.79 0 F -ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G -ATOM 19112 C CA . ASP G . 1 ? 33.930 -25.546 -59.804 0.00 0 G -ATOM 19113 C C . ASP G . 1 ? 33.051 -26.725 -59.366 0.00 0 G -ATOM 19114 O O . ASP G . 1 ? 33.092 -27.780 -59.996 -1.48 0 G -ATOM 19115 C CB . ASP G . 1 ? 34.749 -25.009 -58.619 0.00 0 G -ATOM 19116 C CG . ASP G . 1 ? 35.652 -26.078 -57.972 0.00 0 G -ATOM 19117 O OD1 . ASP G . 1 ? 35.583 -27.278 -58.342 -2.55 0 G -ATOM 19118 O OD2 . ASP G . 1 ? 36.443 -25.703 -57.078 -2.69 0 G -ATOM 19119 N N . ILE G . 2 ? 32.279 -26.553 -58.289 0.00 0 G -ATOM 19120 C CA . ILE G . 2 ? 31.409 -27.614 -57.765 0.00 0 G -ATOM 19121 C C . ILE G . 2 ? 30.490 -28.125 -58.859 0.00 0 G -ATOM 19122 O O . ILE G . 2 ? 29.752 -27.348 -59.464 0.00 0 G -ATOM 19123 C CB . ILE G . 2 ? 30.545 -27.130 -56.574 0.00 0 G -ATOM 19124 C CG1 . ILE G . 2 ? 31.431 -26.697 -55.402 0.00 0 G -ATOM 19125 C CG2 . ILE G . 2 ? 29.564 -28.217 -56.139 0.00 0 G -ATOM 19126 C CD1 . ILE G . 2 ? 30.668 -26.121 -54.226 0.00 0 G -ATOM 19127 N N . VAL G . 3 ? 30.545 -29.428 -59.112 0.00 0 G -ATOM 19128 C CA . VAL G . 3 ? 29.714 -30.047 -60.139 0.00 0 G -ATOM 19129 C C . VAL G . 3 ? 28.537 -30.763 -59.490 0.00 0 G -ATOM 19130 O O . VAL G . 3 ? 28.692 -31.427 -58.461 0.00 0 G -ATOM 19131 C CB . VAL G . 3 ? 30.518 -31.038 -61.017 0.00 0 G -ATOM 19132 C CG1 . VAL G . 3 ? 29.650 -31.606 -62.134 0.00 0 G -ATOM 19133 C CG2 . VAL G . 3 ? 31.749 -30.359 -61.603 0.00 0 G -ATOM 19134 N N . MET G . 4 ? 27.362 -30.614 -60.099 -1.09 0 G -ATOM 19135 C CA . MET G . 4 ? 26.150 -31.261 -59.615 0.00 0 G -ATOM 19136 C C . MET G . 4 ? 25.679 -32.278 -60.637 0.00 0 G -ATOM 19137 O O . MET G . 4 ? 25.344 -31.928 -61.766 -1.07 0 G -ATOM 19138 C CB . MET G . 4 ? 25.049 -30.231 -59.342 0.00 0 G -ATOM 19139 C CG . MET G . 4 ? 25.464 -29.049 -58.468 0.00 0 G -ATOM 19140 S SD . MET G . 4 ? 26.062 -29.405 -56.792 0.00 0 G -ATOM 19141 C CE . MET G . 4 ? 24.605 -30.157 -56.065 0.00 0 G -ATOM 19142 N N . THR G . 5 ? 25.662 -33.543 -60.239 0.00 0 G -ATOM 19143 C CA . THR G . 5 ? 25.238 -34.610 -61.136 0.00 0 G -ATOM 19144 C C . THR G . 5 ? 23.877 -35.168 -60.738 0.00 0 G -ATOM 19145 O O . THR G . 5 ? 23.676 -35.631 -59.612 0.00 0 G -ATOM 19146 C CB . THR G . 5 ? 26.269 -35.756 -61.201 0.00 0 G -ATOM 19147 O OG1 . THR G . 5 ? 27.594 -35.211 -61.167 -2.14 0 G -ATOM 19148 C CG2 . THR G . 5 ? 26.092 -36.577 -62.481 0.00 0 G -ATOM 19149 N N . GLN G . 6 ? 22.943 -35.109 -61.675 0.00 0 G -ATOM 19150 C CA . GLN G . 6 ? 21.678 -35.782 -61.509 0.00 0 G -ATOM 19151 C C . GLN G . 6 ? 21.605 -36.925 -62.515 0.00 0 G -ATOM 19152 O O . GLN G . 6 ? 20.899 -36.845 -63.523 -3.62 0 G -ATOM 19153 C CB . GLN G . 6 ? 20.525 -34.801 -61.672 0.00 0 G -ATOM 19154 C CG . GLN G . 6 ? 20.432 -33.780 -60.552 0.00 0 G -ATOM 19155 C CD . GLN G . 6 ? 19.281 -32.812 -60.739 0.00 0 G -ATOM 19156 O OE1 . GLN G . 6 ? 19.496 -31.625 -60.992 0.00 0 G -ATOM 19157 N NE2 . GLN G . 6 ? 18.049 -33.313 -60.628 0.00 0 G -ATOM 19158 N N . ALA G . 7 ? 22.352 -37.987 -62.212 0.00 0 G -ATOM 19159 C CA . ALA G . 7 ? 22.495 -39.184 -63.057 0.00 0 G -ATOM 19160 C C . ALA G . 7 ? 21.264 -39.556 -63.893 0.00 0 G -ATOM 19161 O O . ALA G . 7 ? 21.377 -39.772 -65.102 -0.14 0 G -ATOM 19162 C CB . ALA G . 7 ? 22.961 -40.373 -62.219 0.00 0 G -ATOM 19163 N N . THR G . 8 ? 20.098 -39.630 -63.258 0.00 0 G -ATOM 19164 C CA . THR G . 8 ? 18.877 -39.950 -63.990 0.00 0 G -ATOM 19165 C C . THR G . 8 ? 18.317 -38.704 -64.669 0.00 0 G -ATOM 19166 O O . THR G . 8 ? 18.051 -37.708 -64.005 0.00 0 G -ATOM 19167 C CB . THR G . 8 ? 17.806 -40.580 -63.088 0.00 0 G -ATOM 19168 O OG1 . THR G . 8 ? 18.411 -41.575 -62.252 0.00 0 G -ATOM 19169 C CG2 . THR G . 8 ? 16.707 -41.215 -63.933 0.00 0 G -ATOM 19170 N N . PRO G . 9 ? 18.155 -38.754 -66.002 0.00 0 G -ATOM 19171 C CA . PRO G . 9 ? 17.590 -37.612 -66.708 0.00 0 G -ATOM 19172 C C . PRO G . 9 ? 16.055 -37.620 -66.749 0.00 0 G -ATOM 19173 O O . PRO G . 9 ? 15.453 -36.563 -66.935 -0.40 0 G -ATOM 19174 C CB . PRO G . 9 ? 18.181 -37.751 -68.115 0.00 0 G -ATOM 19175 C CG . PRO G . 9 ? 18.431 -39.216 -68.288 0.00 0 G -ATOM 19176 C CD . PRO G . 9 ? 18.540 -39.843 -66.925 0.00 0 G -ATOM 19177 N N . SER G . 10 ? 15.434 -38.792 -66.594 0.00 0 G -ATOM 19178 C CA . SER G . 10 ? 13.969 -38.888 -66.494 0.00 0 G -ATOM 19179 C C . SER G . 10 ? 13.471 -40.148 -65.763 0.00 0 G -ATOM 19180 O O . SER G . 10 ? 14.095 -41.209 -65.828 -7.90 0 G -ATOM 19181 C CB . SER G . 10 ? 13.295 -38.756 -67.868 0.00 0 G -ATOM 19182 O OG . SER G . 10 ? 13.000 -40.024 -68.424 -4.69 0 G -ATOM 19183 N N . ILE G . 11 ? 12.346 -40.009 -65.058 0.00 0 G -ATOM 19184 C CA . ILE G . 11 ? 11.732 -41.115 -64.317 0.00 0 G -ATOM 19185 C C . ILE G . 11 ? 10.232 -41.138 -64.590 0.00 0 G -ATOM 19186 O O . ILE G . 11 ? 9.542 -40.153 -64.320 0.00 0 G -ATOM 19187 C CB . ILE G . 11 ? 11.956 -41.022 -62.787 0.00 0 G -ATOM 19188 C CG1 . ILE G . 11 ? 13.394 -40.584 -62.458 0.00 0 G -ATOM 19189 C CG2 . ILE G . 11 ? 11.625 -42.360 -62.135 0.00 0 G -ATOM 19190 C CD1 . ILE G . 11 ? 13.684 -40.320 -60.992 0.00 0 G -ATOM 19191 N N . PRO G . 12 ? 9.728 -42.255 -65.154 0.00 0 G -ATOM 19192 C CA . PRO G . 12 ? 8.292 -42.450 -65.359 0.00 0 G -ATOM 19193 C C . PRO G . 12 ? 7.631 -43.027 -64.109 0.00 0 G -ATOM 19194 O O . PRO G . 12 ? 8.131 -43.996 -63.534 -1.88 0 G -ATOM 19195 C CB . PRO G . 12 ? 8.228 -43.456 -66.524 0.00 0 G -ATOM 19196 C CG . PRO G . 12 ? 9.637 -43.643 -66.998 0.00 0 G -ATOM 19197 C CD . PRO G . 12 ? 10.509 -43.310 -65.824 0.00 0 G -ATOM 19198 N N . VAL G . 13 ? 6.522 -42.422 -63.692 0.00 0 G -ATOM 19199 C CA . VAL G . 13 ? 5.873 -42.781 -62.428 0.00 0 G -ATOM 19200 C C . VAL G . 13 ? 4.353 -42.839 -62.558 0.00 0 G -ATOM 19201 O O . VAL G . 13 ? 3.724 -41.889 -63.033 0.00 0 G -ATOM 19202 C CB . VAL G . 13 ? 6.273 -41.810 -61.287 0.00 0 G -ATOM 19203 C CG1 . VAL G . 13 ? 5.529 -42.131 -59.996 0.00 0 G -ATOM 19204 C CG2 . VAL G . 13 ? 7.776 -41.860 -61.053 0.00 0 G -ATOM 19205 N N . THR G . 14 ? 3.781 -43.970 -62.136 0.00 0 G -ATOM 19206 C CA . THR G . 14 ? 2.326 -44.156 -62.067 0.00 0 G -ATOM 19207 C C . THR G . 14 ? 1.727 -43.173 -61.057 0.00 0 G -ATOM 19208 O O . THR G . 14 ? 2.207 -43.086 -59.917 0.00 0 G -ATOM 19209 C CB . THR G . 14 ? 1.945 -45.604 -61.672 0.00 0 G -ATOM 19210 O OG1 . THR G . 14 ? 2.668 -45.986 -60.494 0.00 0 G -ATOM 19211 C CG2 . THR G . 14 ? 2.265 -46.598 -62.801 0.00 0 G -ATOM 19212 N N . PRO G . 15 ? 0.698 -42.412 -61.478 0.00 0 G -ATOM 19213 C CA . PRO G . 15 ? 0.087 -41.401 -60.610 0.00 0 G -ATOM 19214 C C . PRO G . 15 ? -0.446 -42.006 -59.313 0.00 0 G -ATOM 19215 O O . PRO G . 15 ? -1.481 -42.680 -59.320 -0.14 0 G -ATOM 19216 C CB . PRO G . 15 ? -1.055 -40.824 -61.462 0.00 0 G -ATOM 19217 C CG . PRO G . 15 ? -1.216 -41.754 -62.611 0.00 0 G -ATOM 19218 C CD . PRO G . 15 ? 0.114 -42.403 -62.828 0.00 0 G -ATOM 19219 N N . GLY G . 16 ? 0.278 -41.770 -58.219 0.00 0 G -ATOM 19220 C CA . GLY G . 16 ? -0.045 -42.338 -56.914 0.00 0 G -ATOM 19221 C C . GLY G . 16 ? 1.190 -42.838 -56.186 0.00 0 G -ATOM 19222 O O . GLY G . 16 ? 1.293 -42.706 -54.970 -3.35 0 G -ATOM 19223 N N . GLU G . 17 ? 2.128 -43.408 -56.940 -2.19 0 G -ATOM 19224 C CA . GLU G . 17 ? 3.386 -43.958 -56.416 0.00 0 G -ATOM 19225 C C . GLU G . 17 ? 4.299 -42.866 -55.802 0.00 0 G -ATOM 19226 O O . GLU G . 17 ? 3.965 -41.673 -55.827 0.00 0 G -ATOM 19227 C CB . GLU G . 17 ? 4.088 -44.710 -57.556 0.00 0 G -ATOM 19228 C CG . GLU G . 17 ? 5.320 -45.531 -57.194 0.00 0 G -ATOM 19229 C CD . GLU G . 17 ? 6.262 -45.720 -58.382 0.00 0 G -ATOM 19230 O OE1 . GLU G . 17 ? 5.779 -46.030 -59.497 -0.54 0 G -ATOM 19231 O OE2 . GLU G . 17 ? 7.491 -45.554 -58.205 0.00 0 G -ATOM 19232 N N . SER G . 18 ? 5.433 -43.277 -55.234 -2.19 0 G -ATOM 19233 C CA . SER G . 18 ? 6.405 -42.334 -54.666 0.00 0 G -ATOM 19234 C C . SER G . 18 ? 7.778 -42.458 -55.325 0.00 0 G -ATOM 19235 O O . SER G . 18 ? 8.199 -43.561 -55.673 -0.54 0 G -ATOM 19236 C CB . SER G . 18 ? 6.520 -42.508 -53.149 0.00 0 G -ATOM 19237 O OG . SER G . 18 ? 6.922 -43.819 -52.805 0.00 0 G -ATOM 19238 N N . VAL G . 19 ? 8.467 -41.324 -55.489 0.00 0 G -ATOM 19239 C CA . VAL G . 19 ? 9.740 -41.271 -56.229 0.00 0 G -ATOM 19240 C C . VAL G . 19 ? 10.857 -40.578 -55.466 0.00 0 G -ATOM 19241 O O . VAL G . 19 ? 10.667 -39.484 -54.929 0.00 0 G -ATOM 19242 C CB . VAL G . 19 ? 9.610 -40.499 -57.556 0.00 0 G -ATOM 19243 C CG1 . VAL G . 19 ? 10.639 -40.991 -58.561 0.00 0 G -ATOM 19244 C CG2 . VAL G . 19 ? 8.217 -40.630 -58.128 0.00 0 G -ATOM 19245 N N . SER G . 20 ? 12.028 -41.205 -55.440 -1.93 0 G -ATOM 19246 C CA . SER G . 20 ? 13.226 -40.497 -55.027 0.00 0 G -ATOM 19247 C C . SER G . 20 ? 13.913 -39.922 -56.270 0.00 0 G -ATOM 19248 O O . SER G . 20 ? 13.910 -40.545 -57.333 0.00 0 G -ATOM 19249 C CB . SER G . 20 ? 14.167 -41.404 -54.232 0.00 0 G -ATOM 19250 O OG . SER G . 20 ? 14.818 -42.340 -55.073 -0.95 0 G -ATOM 19251 N N . ILE G . 21 ? 14.466 -38.719 -56.131 0.00 0 G -ATOM 19252 C CA . ILE G . 21 ? 15.214 -38.051 -57.198 0.00 0 G -ATOM 19253 C C . ILE G . 21 ? 16.546 -37.608 -56.609 0.00 0 G -ATOM 19254 O O . ILE G . 21 ? 16.575 -36.869 -55.623 0.00 0 G -ATOM 19255 C CB . ILE G . 21 ? 14.453 -36.825 -57.747 0.00 0 G -ATOM 19256 C CG1 . ILE G . 21 ? 13.272 -37.266 -58.617 0.00 0 G -ATOM 19257 C CG2 . ILE G . 21 ? 15.387 -35.939 -58.556 0.00 0 G -ATOM 19258 C CD1 . ILE G . 21 ? 12.268 -36.171 -58.896 0.00 0 G -ATOM 19259 N N . SER G . 22 ? 17.649 -38.057 -57.195 -2.19 0 G -ATOM 19260 C CA . SER G . 22 ? 18.946 -37.831 -56.556 0.00 0 G -ATOM 19261 C C . SER G . 22 ? 19.841 -36.810 -57.249 0.00 0 G -ATOM 19262 O O . SER G . 22 ? 19.712 -36.553 -58.451 0.00 0 G -ATOM 19263 C CB . SER G . 22 ? 19.689 -39.151 -56.316 0.00 0 G -ATOM 19264 O OG . SER G . 22 ? 19.739 -39.927 -57.494 -0.54 0 G -ATOM 19265 N N . CYS G . 23 ? 20.735 -36.228 -56.451 0.00 0 G -ATOM 19266 C CA . CYS G . 23 ? 21.669 -35.206 -56.886 0.00 0 G -ATOM 19267 C C . CYS G . 23 ? 22.970 -35.417 -56.121 0.00 0 G -ATOM 19268 O O . CYS G . 23 ? 22.964 -35.496 -54.890 -1.07 0 G -ATOM 19269 C CB . CYS G . 23 ? 21.083 -33.806 -56.618 0.00 0 G -ATOM 19270 S SG . CYS G . 23 ? 22.150 -32.399 -57.053 0.00 0 G -ATOM 19271 N N . ARG G . 24 ? 24.079 -35.543 -56.845 0.00 0 G -ATOM 19272 C CA . ARG G . 24 ? 25.394 -35.746 -56.221 0.00 0 G -ATOM 19273 C C . ARG G . 24 ? 26.208 -34.465 -56.273 0.00 0 G -ATOM 19274 O O . ARG G . 24 ? 25.879 -33.556 -57.032 0.00 0 G -ATOM 19275 C CB . ARG G . 24 ? 26.159 -36.878 -56.911 0.00 0 G -ATOM 19276 C CG . ARG G . 24 ? 25.763 -38.260 -56.435 0.00 0 G -ATOM 19277 C CD . ARG G . 24 ? 25.930 -39.294 -57.534 0.00 0 G -ATOM 19278 N NE . ARG G . 24 ? 24.954 -40.375 -57.381 -0.84 0 G -ATOM 19279 C CZ . ARG G . 24 ? 24.621 -41.241 -58.334 0.00 0 G -ATOM 19280 N NH1 . ARG G . 24 ? 25.181 -41.173 -59.538 -1.01 0 G -ATOM 19281 N NH2 . ARG G . 24 ? 23.717 -42.177 -58.082 0.00 0 G -ATOM 19282 N N . SER G . 25 ? 27.269 -34.385 -55.479 -1.09 0 G -ATOM 19283 C CA . SER G . 25 ? 28.107 -33.196 -55.516 0.00 0 G -ATOM 19284 C C . SER G . 25 ? 29.620 -33.451 -55.458 0.00 0 G -ATOM 19285 O O . SER G . 25 ? 30.114 -34.227 -54.642 0.00 0 G -ATOM 19286 C CB . SER G . 25 ? 27.671 -32.184 -54.449 0.00 0 G -ATOM 19287 O OG . SER G . 25 ? 27.795 -32.728 -53.152 0.00 0 G -ATOM 19288 N N . ASN G . 26 ? 30.322 -32.780 -56.369 0.00 0 G -ATOM 19289 C CA . ASN G . 26 ? 31.778 -32.649 -56.406 0.00 0 G -ATOM 19290 C C . ASN G . 26 ? 32.411 -32.424 -55.021 0.00 0 G -ATOM 19291 O O . ASN G . 26 ? 33.408 -33.061 -54.674 -2.28 0 G -ATOM 19292 C CB . ASN G . 26 ? 32.103 -31.458 -57.313 0.00 0 G -ATOM 19293 C CG . ASN G . 26 ? 33.437 -31.582 -57.992 0.00 0 G -ATOM 19294 O OD1 . ASN G . 26 ? 34.487 -31.454 -57.363 -2.95 0 G -ATOM 19295 N ND2 . ASN G . 26 ? 33.405 -31.811 -59.297 0.00 0 G -ATOM 19296 N N . LYS G . 27 ? 31.824 -31.502 -54.251 0.00 0 G -ATOM 19297 C CA . LYS G . 27 ? 32.287 -31.144 -52.907 0.00 0 G -ATOM 19298 C C . LYS G . 27 ? 31.114 -31.258 -51.920 0.00 0 G -ATOM 19299 O O . LYS G . 27 ? 29.948 -31.244 -52.336 0.00 0 G -ATOM 19300 C CB . LYS G . 27 ? 32.881 -29.721 -52.898 0.00 0 G -ATOM 19301 C CG . LYS G . 27 ? 33.595 -29.346 -51.606 0.00 0 G -ATOM 19302 C CD . LYS G . 27 ? 34.201 -27.951 -51.617 0.00 0 G -ATOM 19303 C CE . LYS G . 27 ? 34.599 -27.566 -50.193 0.00 0 G -ATOM 19304 N NZ . LYS G . 27 ? 35.592 -26.457 -50.066 0.00 0 G -ATOM 19305 N N . SER G . 28 ? 31.418 -31.391 -50.627 0.00 0 G -ATOM 19306 C CA . SER G . 28 ? 30.369 -31.456 -49.610 0.00 0 G -ATOM 19307 C C . SER G . 28 ? 29.798 -30.069 -49.309 0.00 0 G -ATOM 19308 O O . SER G . 28 ? 30.538 -29.107 -49.045 -3.21 0 G -ATOM 19309 C CB . SER G . 28 ? 30.833 -32.176 -48.333 0.00 0 G -ATOM 19310 O OG . SER G . 28 ? 31.338 -31.278 -47.362 -1.21 0 G -ATOM 19311 N N . LEU G . 29 ? 28.473 -29.984 -49.359 0.00 0 G -ATOM 19312 C CA . LEU G . 29 ? 27.772 -28.720 -49.216 0.00 0 G -ATOM 19313 C C . LEU G . 29 ? 27.468 -28.408 -47.746 0.00 0 G -ATOM 19314 O O . LEU G . 29 ? 26.759 -27.447 -47.439 0.00 0 G -ATOM 19315 C CB . LEU G . 29 ? 26.494 -28.731 -50.065 0.00 0 G -ATOM 19316 C CG . LEU G . 29 ? 26.588 -29.224 -51.519 0.00 0 G -ATOM 19317 C CD1 . LEU G . 29 ? 25.266 -29.063 -52.255 0.00 0 G -ATOM 19318 C CD2 . LEU G . 29 ? 27.710 -28.543 -52.292 0.00 0 G -ATOM 19319 N N . LEU G . 30 ? 28.013 -29.223 -46.842 0.00 0 G -ATOM 19320 C CA . LEU G . 30 ? 27.895 -28.974 -45.410 0.00 0 G -ATOM 19321 C C . LEU G . 30 ? 28.820 -27.824 -44.999 0.00 0 G -ATOM 19322 O O . LEU G . 30 ? 30.028 -27.878 -45.220 -2.95 0 G -ATOM 19323 C CB . LEU G . 30 ? 28.217 -30.239 -44.608 0.00 0 G -ATOM 19324 C CG . LEU G . 30 ? 28.061 -30.153 -43.083 0.00 0 G -ATOM 19325 C CD1 . LEU G . 30 ? 26.723 -30.710 -42.628 0.00 0 G -ATOM 19326 C CD2 . LEU G . 30 ? 29.199 -30.863 -42.364 0.00 0 G -ATOM 19327 N N . HIS G . 31 ? 28.233 -26.785 -44.412 0.00 0 G -ATOM 19328 C CA . HIS G . 31 ? 28.970 -25.643 -43.882 0.00 0 G -ATOM 19329 C C . HIS G . 31 ? 29.380 -25.929 -42.461 0.00 0 G -ATOM 19330 O O . HIS G . 31 ? 28.987 -26.946 -41.879 -3.62 0 G -ATOM 19331 C CB . HIS G . 31 ? 28.072 -24.401 -43.937 0.00 0 G -ATOM 19332 C CG . HIS G . 31 ? 28.825 -23.089 -43.887 0.00 0 G -ATOM 19333 N ND1 . HIS G . 31 ? 29.145 -22.479 -42.729 0.00 0 G -ATOM 19334 C CD2 . HIS G . 31 ? 29.312 -22.277 -44.904 0.00 0 G -ATOM 19335 C CE1 . HIS G . 31 ? 29.810 -21.336 -42.990 0.00 0 G -ATOM 19336 N NE2 . HIS G . 31 ? 29.912 -21.214 -44.320 0.00 0 G -ATOM 19337 N N . SER G . 32 ? 30.177 -25.040 -41.878 -2.19 0 G -ATOM 19338 C CA . SER G . 32 ? 30.386 -25.037 -40.431 0.00 0 G -ATOM 19339 C C . SER G . 32 ? 29.048 -24.846 -39.696 0.00 0 G -ATOM 19340 O O . SER G . 32 ? 28.826 -25.448 -38.648 0.00 0 G -ATOM 19341 C CB . SER G . 32 ? 31.377 -23.944 -40.037 0.00 0 G -ATOM 19342 O OG . SER G . 32 ? 32.471 -23.895 -40.944 0.00 0 G -ATOM 19343 N N . ASN G . 33 ? 28.170 -24.013 -40.264 0.00 0 G -ATOM 19344 C CA . ASN G . 33 ? 26.779 -23.825 -39.815 0.00 0 G -ATOM 19345 C C . ASN G . 33 ? 26.045 -25.032 -39.256 0.00 0 G -ATOM 19346 O O . ASN G . 33 ? 25.204 -24.894 -38.367 -0.95 0 G -ATOM 19347 C CB . ASN G . 33 ? 25.921 -23.392 -40.998 0.00 0 G -ATOM 19348 C CG . ASN G . 33 ? 26.190 -21.990 -41.434 0.00 0 G -ATOM 19349 O OD1 . ASN G . 33 ? 27.124 -21.345 -40.959 -7.50 0 G -ATOM 19350 N ND2 . ASN G . 33 ? 25.376 -21.505 -42.358 -3.28 0 G -ATOM 19351 N N . GLY G . 34 ? 26.314 -26.201 -39.832 0.00 0 G -ATOM 19352 C CA . GLY G . 34 ? 25.429 -27.347 -39.681 0.00 0 G -ATOM 19353 C C . GLY G . 34 ? 24.377 -27.294 -40.771 0.00 0 G -ATOM 19354 O O . GLY G . 34 ? 23.591 -28.226 -40.942 0.00 0 G -ATOM 19355 N N . ASN G . 35 ? 24.360 -26.188 -41.512 0.00 0 G -ATOM 19356 C CA . ASN G . 35 ? 23.514 -26.055 -42.685 0.00 0 G -ATOM 19357 C C . ASN G . 35 ? 24.196 -26.642 -43.911 0.00 0 G -ATOM 19358 O O . ASN G . 35 ? 25.378 -26.389 -44.157 0.00 0 G -ATOM 19359 C CB . ASN G . 35 ? 23.180 -24.595 -42.937 0.00 0 G -ATOM 19360 C CG . ASN G . 35 ? 22.356 -23.987 -41.827 0.00 0 G -ATOM 19361 O OD1 . ASN G . 35 ? 21.205 -24.363 -41.611 -3.35 0 G -ATOM 19362 N ND2 . ASN G . 35 ? 22.939 -23.025 -41.123 -1.09 0 G -ATOM 19363 N N . THR G . 36 ? 23.449 -27.453 -44.652 0.00 0 G -ATOM 19364 C CA . THR G . 36 ? 23.886 -27.956 -45.942 0.00 0 G -ATOM 19365 C C . THR G . 36 ? 23.226 -27.097 -47.001 0.00 0 G -ATOM 19366 O O . THR G . 36 ? 22.003 -27.114 -47.148 0.00 0 G -ATOM 19367 C CB . THR G . 36 ? 23.485 -29.426 -46.139 0.00 0 G -ATOM 19368 O OG1 . THR G . 36 ? 24.096 -30.227 -45.119 0.00 0 G -ATOM 19369 C CG2 . THR G . 36 ? 23.924 -29.936 -47.508 0.00 0 G -ATOM 19370 N N . TYR G . 37 ? 24.035 -26.331 -47.723 0.00 0 G -ATOM 19371 C CA . TYR G . 37 ? 23.506 -25.385 -48.693 0.00 0 G -ATOM 19372 C C . TYR G . 37 ? 23.264 -26.053 -50.040 0.00 0 G -ATOM 19373 O O . TYR G . 37 ? 24.064 -25.931 -50.968 0.00 0 G -ATOM 19374 C CB . TYR G . 37 ? 24.397 -24.143 -48.808 0.00 0 G -ATOM 19375 C CG . TYR G . 37 ? 24.253 -23.191 -47.639 0.00 0 G -ATOM 19376 C CD1 . TYR G . 37 ? 23.221 -22.246 -47.610 0.00 0 G -ATOM 19377 C CD2 . TYR G . 37 ? 25.140 -23.237 -46.556 0.00 0 G -ATOM 19378 C CE1 . TYR G . 37 ? 23.073 -21.376 -46.542 0.00 0 G -ATOM 19379 C CE2 . TYR G . 37 ? 25.004 -22.367 -45.484 0.00 0 G -ATOM 19380 C CZ . TYR G . 37 ? 23.967 -21.441 -45.478 0.00 0 G -ATOM 19381 O OH . TYR G . 37 ? 23.816 -20.557 -44.425 -2.14 0 G -ATOM 19382 N N . LEU G . 38 ? 22.151 -26.780 -50.111 0.00 0 G -ATOM 19383 C CA . LEU G . 38 ? 21.657 -27.364 -51.337 0.00 0 G -ATOM 19384 C C . LEU G . 38 ? 20.206 -26.965 -51.470 0.00 0 G -ATOM 19385 O O . LEU G . 38 ? 19.468 -27.027 -50.486 0.00 0 G -ATOM 19386 C CB . LEU G . 38 ? 21.725 -28.884 -51.272 0.00 0 G -ATOM 19387 C CG . LEU G . 38 ? 20.913 -29.526 -52.402 0.00 0 G -ATOM 19388 C CD1 . LEU G . 38 ? 21.811 -30.008 -53.525 0.00 0 G -ATOM 19389 C CD2 . LEU G . 38 ? 20.026 -30.643 -51.888 0.00 0 G -ATOM 19390 N N . TYR G . 39 ? 19.796 -26.585 -52.684 0.00 0 G -ATOM 19391 C CA . TYR G . 39 ? 18.411 -26.221 -52.968 0.00 0 G -ATOM 19392 C C . TYR G . 39 ? 17.759 -27.172 -53.971 0.00 0 G -ATOM 19393 O O . TYR G . 39 ? 18.448 -27.950 -54.627 0.00 0 G -ATOM 19394 C CB . TYR G . 39 ? 18.324 -24.764 -53.441 0.00 0 G -ATOM 19395 C CG . TYR G . 39 ? 18.516 -23.732 -52.335 0.00 0 G -ATOM 19396 C CD1 . TYR G . 39 ? 17.510 -22.819 -52.011 0.00 0 G -ATOM 19397 C CD2 . TYR G . 39 ? 19.704 -23.670 -51.617 0.00 0 G -ATOM 19398 C CE1 . TYR G . 39 ? 17.691 -21.875 -51.001 0.00 0 G -ATOM 19399 C CE2 . TYR G . 39 ? 19.894 -22.733 -50.612 0.00 0 G -ATOM 19400 C CZ . TYR G . 39 ? 18.891 -21.839 -50.301 0.00 0 G -ATOM 19401 O OH . TYR G . 39 ? 19.124 -20.927 -49.290 0.00 0 G -ATOM 19402 N N . TRP G . 40 ? 16.431 -27.108 -54.071 0.00 0 G -ATOM 19403 C CA . TRP G . 40 ? 15.650 -27.931 -55.003 0.00 0 G -ATOM 19404 C C . TRP G . 40 ? 14.580 -27.111 -55.648 0.00 0 G -ATOM 19405 O O . TRP G . 40 ? 13.796 -26.442 -54.960 0.00 0 G -ATOM 19406 C CB . TRP G . 40 ? 14.980 -29.098 -54.290 0.00 0 G -ATOM 19407 C CG . TRP G . 40 ? 15.858 -30.309 -54.091 0.00 0 G -ATOM 19408 C CD1 . TRP G . 40 ? 16.531 -30.700 -52.927 0.00 0 G -ATOM 19409 C CD2 . TRP G . 40 ? 16.175 -31.343 -55.075 0.00 0 G -ATOM 19410 N NE1 . TRP G . 40 ? 17.223 -31.864 -53.127 0.00 0 G -ATOM 19411 C CE2 . TRP G . 40 ? 17.056 -32.306 -54.389 0.00 0 G -ATOM 19412 C CE3 . TRP G . 40 ? 15.847 -31.555 -56.414 0.00 0 G -ATOM 19413 C CZ2 . TRP G . 40 ? 17.565 -33.425 -55.036 0.00 0 G -ATOM 19414 C CZ3 . TRP G . 40 ? 16.369 -32.684 -57.057 0.00 0 G -ATOM 19415 C CH2 . TRP G . 40 ? 17.204 -33.595 -56.385 0.00 0 G -ATOM 19416 N N . PHE G . 41 ? 14.526 -27.171 -56.976 0.00 0 G -ATOM 19417 C CA . PHE G . 41 ? 13.562 -26.396 -57.746 0.00 0 G -ATOM 19418 C C . PHE G . 41 ? 12.802 -27.314 -58.683 0.00 0 G -ATOM 19419 O O . PHE G . 41 ? 13.368 -28.260 -59.226 0.00 0 G -ATOM 19420 C CB . PHE G . 41 ? 14.279 -25.328 -58.592 0.00 0 G -ATOM 19421 C CG . PHE G . 41 ? 15.142 -24.378 -57.802 0.00 0 G -ATOM 19422 C CD1 . PHE G . 41 ? 14.623 -23.180 -57.329 0.00 0 G -ATOM 19423 C CD2 . PHE G . 41 ? 16.489 -24.676 -57.553 0.00 0 G -ATOM 19424 C CE1 . PHE G . 41 ? 15.426 -22.303 -56.617 0.00 0 G -ATOM 19425 C CE2 . PHE G . 41 ? 17.296 -23.810 -56.837 0.00 0 G -ATOM 19426 C CZ . PHE G . 41 ? 16.762 -22.621 -56.369 0.00 0 G -ATOM 19427 N N . LEU G . 42 ? 11.526 -27.021 -58.882 0.00 0 G -ATOM 19428 C CA . LEU G . 42 ? 10.730 -27.687 -59.910 0.00 0 G -ATOM 19429 C C . LEU G . 42 ? 10.343 -26.690 -60.998 0.00 0 G -ATOM 19430 O O . LEU G . 42 ? 9.885 -25.583 -60.698 0.00 0 G -ATOM 19431 C CB . LEU G . 42 ? 9.466 -28.319 -59.301 0.00 0 G -ATOM 19432 C CG . LEU G . 42 ? 8.182 -28.431 -60.145 0.00 0 G -ATOM 19433 C CD1 . LEU G . 42 ? 8.243 -29.594 -61.125 0.00 0 G -ATOM 19434 C CD2 . LEU G . 42 ? 6.954 -28.552 -59.256 0.00 0 G -ATOM 19435 N N . GLN G . 43 ? 10.512 -27.089 -62.257 0.00 0 G -ATOM 19436 C CA . GLN G . 43 ? 10.023 -26.279 -63.363 0.00 0 G -ATOM 19437 C C . GLN G . 43 ? 8.933 -26.953 -64.184 0.00 0 G -ATOM 19438 O O . GLN G . 43 ? 9.214 -27.869 -64.953 0.00 0 G -ATOM 19439 C CB . GLN G . 43 ? 11.169 -25.848 -64.274 0.00 0 G -ATOM 19440 C CG . GLN G . 43 ? 10.703 -24.946 -65.407 0.00 0 G -ATOM 19441 C CD . GLN G . 43 ? 11.840 -24.310 -66.163 0.00 0 G -ATOM 19442 O OE1 . GLN G . 43 ? 12.942 -24.866 -66.248 -3.21 0 G -ATOM 19443 N NE2 . GLN G . 43 ? 11.584 -23.132 -66.721 -1.51 0 G -ATOM 19444 N N . ARG G . 44 ? 7.697 -26.486 -64.020 0.00 0 G -ATOM 19445 C CA . ARG G . 44 ? 6.579 -26.898 -64.882 0.00 0 G -ATOM 19446 C C . ARG G . 44 ? 6.811 -26.312 -66.275 0.00 0 G -ATOM 19447 O O . ARG G . 44 ? 7.411 -25.241 -66.389 0.00 0 G -ATOM 19448 C CB . ARG G . 44 ? 5.243 -26.402 -64.310 0.00 0 G -ATOM 19449 C CG . ARG G . 44 ? 4.725 -27.214 -63.128 0.00 0 G -ATOM 19450 C CD . ARG G . 44 ? 4.013 -26.338 -62.105 0.00 0 G -ATOM 19451 N NE . ARG G . 44 ? 3.810 -27.028 -60.830 0.00 0 G -ATOM 19452 C CZ . ARG G . 44 ? 3.951 -26.463 -59.629 0.00 0 G -ATOM 19453 N NH1 . ARG G . 44 ? 4.316 -25.194 -59.513 0.00 0 G -ATOM 19454 N NH2 . ARG G . 44 ? 3.745 -27.176 -58.529 0.00 0 G -ATOM 19455 N N . PRO G . 45 ? 6.356 -27.009 -67.341 0.00 0 G -ATOM 19456 C CA . PRO G . 45 ? 6.614 -26.521 -68.708 0.00 0 G -ATOM 19457 C C . PRO G . 45 ? 5.956 -25.170 -69.003 0.00 0 G -ATOM 19458 O O . PRO G . 45 ? 4.834 -24.906 -68.543 -1.21 0 G -ATOM 19459 C CB . PRO G . 45 ? 6.014 -27.617 -69.600 0.00 0 G -ATOM 19460 C CG . PRO G . 45 ? 5.955 -28.829 -68.735 0.00 0 G -ATOM 19461 C CD . PRO G . 45 ? 5.664 -28.310 -67.355 0.00 0 G -ATOM 19462 N N . GLY G . 46 ? 6.671 -24.329 -69.757 -1.51 0 G -ATOM 19463 C CA . GLY G . 46 ? 6.206 -22.985 -70.119 0.00 0 G -ATOM 19464 C C . GLY G . 46 ? 6.019 -22.078 -68.914 0.00 0 G -ATOM 19465 O O . GLY G . 46 ? 5.172 -21.179 -68.924 -5.09 0 G -ATOM 19466 N N . GLN G . 47 ? 6.811 -22.332 -67.874 0.00 0 G -ATOM 19467 C CA . GLN G . 47 ? 6.731 -21.617 -66.607 0.00 0 G -ATOM 19468 C C . GLN G . 47 ? 8.122 -21.512 -66.015 0.00 0 G -ATOM 19469 O O . GLN G . 47 ? 9.007 -22.312 -66.337 -1.07 0 G -ATOM 19470 C CB . GLN G . 47 ? 5.805 -22.343 -65.622 0.00 0 G -ATOM 19471 C CG . GLN G . 47 ? 4.317 -22.188 -65.917 0.00 0 G -ATOM 19472 C CD . GLN G . 47 ? 3.433 -22.494 -64.721 0.00 0 G -ATOM 19473 O OE1 . GLN G . 47 ? 3.907 -22.945 -63.672 0.00 0 G -ATOM 19474 N NE2 . GLN G . 47 ? 2.133 -22.240 -64.871 -1.26 0 G -ATOM 19475 N N . SER G . 48 ? 8.315 -20.518 -65.154 0.00 0 G -ATOM 19476 C CA . SER G . 48 ? 9.606 -20.310 -64.505 0.00 0 G -ATOM 19477 C C . SER G . 48 ? 9.765 -21.314 -63.368 0.00 0 G -ATOM 19478 O O . SER G . 48 ? 8.763 -21.819 -62.857 0.00 0 G -ATOM 19479 C CB . SER G . 48 ? 9.697 -18.886 -63.974 0.00 0 G -ATOM 19480 O OG . SER G . 48 ? 8.542 -18.584 -63.227 -3.35 0 G -ATOM 19481 N N . PRO G . 49 ? 11.017 -21.616 -62.968 0.00 0 G -ATOM 19482 C CA . PRO G . 49 ? 11.215 -22.525 -61.846 0.00 0 G -ATOM 19483 C C . PRO G . 49 ? 10.568 -21.990 -60.576 0.00 0 G -ATOM 19484 O O . PRO G . 49 ? 10.525 -20.770 -60.363 0.00 0 G -ATOM 19485 C CB . PRO G . 49 ? 12.737 -22.543 -61.671 0.00 0 G -ATOM 19486 C CG . PRO G . 49 ? 13.298 -22.096 -62.976 0.00 0 G -ATOM 19487 C CD . PRO G . 49 ? 12.297 -21.128 -63.516 0.00 0 G -ATOM 19488 N N . ARG G . 50 ? 10.055 -22.902 -59.752 0.00 0 G -ATOM 19489 C CA . ARG G . 50 ? 9.583 -22.565 -58.408 0.00 0 G -ATOM 19490 C C . ARG G . 50 ? 10.419 -23.278 -57.348 0.00 0 G -ATOM 19491 O O . ARG G . 50 ? 10.796 -24.439 -57.524 0.00 0 G -ATOM 19492 C CB . ARG G . 50 ? 8.096 -22.894 -58.250 0.00 0 G -ATOM 19493 C CG . ARG G . 50 ? 7.181 -21.755 -58.675 0.00 0 G -ATOM 19494 C CD . ARG G . 50 ? 5.733 -22.194 -58.831 0.00 0 G -ATOM 19495 N NE . ARG G . 50 ? 4.908 -21.122 -59.392 0.00 0 G -ATOM 19496 C CZ . ARG G . 50 ? 3.777 -21.300 -60.077 0.00 0 G -ATOM 19497 N NH1 . ARG G . 50 ? 3.306 -22.520 -60.310 -1.93 0 G -ATOM 19498 N NH2 . ARG G . 50 ? 3.112 -20.248 -60.543 0.00 0 G -ATOM 19499 N N . LEU G . 51 ? 10.719 -22.570 -56.260 -2.19 0 G -ATOM 19500 C CA . LEU G . 51 ? 11.457 -23.148 -55.128 0.00 0 G -ATOM 19501 C C . LEU G . 51 ? 10.663 -24.272 -54.446 0.00 0 G -ATOM 19502 O O . LEU G . 51 ? 9.429 -24.262 -54.439 -1.48 0 G -ATOM 19503 C CB . LEU G . 51 ? 11.835 -22.060 -54.128 0.00 0 G -ATOM 19504 C CG . LEU G . 51 ? 12.633 -22.426 -52.874 0.00 0 G -ATOM 19505 C CD1 . LEU G . 51 ? 14.106 -22.689 -53.162 0.00 0 G -ATOM 19506 C CD2 . LEU G . 51 ? 12.497 -21.311 -51.847 0.00 0 G -ATOM 19507 N N . LEU G . 52 ? 11.385 -25.251 -53.906 0.00 0 G -ATOM 19508 C CA . LEU G . 52 ? 10.774 -26.404 -53.254 0.00 0 G -ATOM 19509 C C . LEU G . 52 ? 11.401 -26.623 -51.891 0.00 0 G -ATOM 19510 O O . LEU G . 52 ? 10.703 -26.717 -50.877 0.00 0 G -ATOM 19511 C CB . LEU G . 52 ? 10.961 -27.681 -54.085 0.00 0 G -ATOM 19512 C CG . LEU G . 52 ? 10.121 -27.967 -55.333 0.00 0 G -ATOM 19513 C CD1 . LEU G . 52 ? 10.687 -29.169 -56.077 0.00 0 G -ATOM 19514 C CD2 . LEU G . 52 ? 8.662 -28.214 -54.980 0.00 0 G -ATOM 19515 N N . ILE G . 53 ? 12.726 -26.716 -51.878 0.00 0 G -ATOM 19516 C CA . ILE G . 53 ? 13.452 -27.119 -50.695 0.00 0 G -ATOM 19517 C C . ILE G . 53 ? 14.632 -26.190 -50.501 0.00 0 G -ATOM 19518 O O . ILE G . 53 ? 15.428 -26.003 -51.417 0.00 0 G -ATOM 19519 C CB . ILE G . 53 ? 13.881 -28.591 -50.812 0.00 0 G -ATOM 19520 C CG1 . ILE G . 53 ? 12.652 -29.482 -50.587 0.00 0 G -ATOM 19521 C CG2 . ILE G . 53 ? 15.010 -28.923 -49.836 0.00 0 G -ATOM 19522 C CD1 . ILE G . 53 ? 12.749 -30.853 -51.215 0.00 0 G -ATOM 19523 N N . PHE G . 54 ? 14.752 -25.601 -49.314 0.00 0 G -ATOM 19524 C CA . PHE G . 54 ? 15.659 -24.478 -49.193 0.00 0 G -ATOM 19525 C C . PHE G . 54 ? 16.940 -24.614 -48.381 0.00 0 G -ATOM 19526 O O . PHE G . 54 ? 17.821 -23.771 -48.515 0.00 0 G -ATOM 19527 C CB . PHE G . 54 ? 14.914 -23.175 -48.901 0.00 0 G -ATOM 19528 C CG . PHE G . 54 ? 14.362 -23.071 -47.523 0.00 0 G -ATOM 19529 C CD1 . PHE G . 54 ? 13.072 -23.481 -47.254 0.00 0 G -ATOM 19530 C CD2 . PHE G . 54 ? 15.106 -22.496 -46.507 0.00 0 G -ATOM 19531 C CE1 . PHE G . 54 ? 12.543 -23.347 -45.984 0.00 0 G -ATOM 19532 C CE2 . PHE G . 54 ? 14.583 -22.362 -45.239 0.00 0 G -ATOM 19533 C CZ . PHE G . 54 ? 13.303 -22.788 -44.975 0.00 0 G -ATOM 19534 N N . ARG G . 55 ? 17.074 -25.643 -47.556 0.00 0 G -ATOM 19535 C CA . ARG G . 55 ? 18.425 -26.019 -47.087 0.00 0 G -ATOM 19536 C C . ARG G . 55 ? 18.489 -27.515 -46.824 0.00 0 G -ATOM 19537 O O . ARG G . 55 ? 18.172 -27.990 -45.725 -0.40 0 G -ATOM 19538 C CB . ARG G . 55 ? 18.890 -25.196 -45.880 0.00 0 G -ATOM 19539 C CG . ARG G . 55 ? 19.652 -23.928 -46.236 0.00 0 G -ATOM 19540 C CD . ARG G . 55 ? 19.654 -22.930 -45.082 0.00 0 G -ATOM 19541 N NE . ARG G . 55 ? 18.304 -22.475 -44.720 0.00 0 G -ATOM 19542 C CZ . ARG G . 55 ? 17.970 -21.981 -43.531 0.00 0 G -ATOM 19543 N NH1 . ARG G . 55 ? 18.871 -21.873 -42.569 0.00 0 G -ATOM 19544 N NH2 . ARG G . 55 ? 16.733 -21.607 -43.292 0.00 0 G -ATOM 19545 N N . MET G . 56 ? 18.877 -28.244 -47.870 0.00 0 G -ATOM 19546 C CA . MET G . 56 ? 18.783 -29.703 -47.927 0.00 0 G -ATOM 19547 C C . MET G . 56 ? 17.395 -30.308 -47.629 0.00 0 G -ATOM 19548 O O . MET G . 56 ? 16.948 -31.213 -48.349 0.00 0 G -ATOM 19549 C CB . MET G . 56 ? 19.847 -30.360 -47.049 0.00 0 G -ATOM 19550 C CG . MET G . 56 ? 20.418 -31.626 -47.658 0.00 0 G -ATOM 19551 S SD . MET G . 56 ? 20.723 -32.937 -46.465 0.00 0 G -ATOM 19552 C CE . MET G . 56 ? 21.986 -32.247 -45.406 0.00 0 G -ATOM 19553 N N . SER G . 57 ? 16.718 -29.809 -46.592 0.00 0 G -ATOM 19554 C CA . SER G . 57 ? 15.542 -30.486 -46.036 0.00 0 G -ATOM 19555 C C . SER G . 57 ? 14.281 -29.630 -45.890 0.00 0 G -ATOM 19556 O O . SER G . 57 ? 13.184 -30.163 -45.700 0.00 0 G -ATOM 19557 C CB . SER G . 57 ? 15.895 -31.070 -44.669 0.00 0 G -ATOM 19558 O OG . SER G . 57 ? 16.213 -30.032 -43.758 0.00 0 G -ATOM 19559 N N . ASN G . 58 ? 14.434 -28.315 -45.982 0.00 0 G -ATOM 19560 C CA . ASN G . 58 ? 13.376 -27.393 -45.579 0.00 0 G -ATOM 19561 C C . ASN G . 58 ? 12.419 -26.992 -46.715 0.00 0 G -ATOM 19562 O O . ASN G . 58 ? 12.861 -26.691 -47.817 0.00 0 G -ATOM 19563 C CB . ASN G . 58 ? 14.016 -26.171 -44.916 0.00 0 G -ATOM 19564 C CG . ASN G . 58 ? 14.740 -26.519 -43.625 0.00 0 G -ATOM 19565 O OD1 . ASN G . 58 ? 14.110 -26.833 -42.618 -3.62 0 G -ATOM 19566 N ND2 . ASN G . 58 ? 16.065 -26.459 -43.645 -1.51 0 G -ATOM 19567 N N . LEU G . 59 ? 11.115 -26.984 -46.445 0.00 0 G -ATOM 19568 C CA . LEU G . 59 ? 10.104 -26.738 -47.492 0.00 0 G -ATOM 19569 C C . LEU G . 59 ? 9.727 -25.267 -47.690 0.00 0 G -ATOM 19570 O O . LEU G . 59 ? 9.635 -24.507 -46.737 0.00 0 G -ATOM 19571 C CB . LEU G . 59 ? 8.827 -27.532 -47.200 0.00 0 G -ATOM 19572 C CG . LEU G . 59 ? 8.793 -29.057 -47.343 0.00 0 G -ATOM 19573 C CD1 . LEU G . 59 ? 9.564 -29.761 -46.227 0.00 0 G -ATOM 19574 C CD2 . LEU G . 59 ? 7.340 -29.520 -47.376 0.00 0 G -ATOM 19575 N N . ALA G . 60 ? 9.484 -24.875 -48.934 0.00 0 G -ATOM 19576 C CA . ALA G . 60 ? 9.089 -23.498 -49.238 0.00 0 G -ATOM 19577 C C . ALA G . 60 ? 7.615 -23.352 -48.962 0.00 0 G -ATOM 19578 O O . ALA G . 60 ? 6.898 -24.340 -48.962 -1.07 0 G -ATOM 19579 C CB . ALA G . 60 ? 9.394 -23.151 -50.688 0.00 0 G -ATOM 19580 N N . SER G . 61 ? 7.159 -22.128 -48.718 0.00 0 G -ATOM 19581 C CA . SER G . 61 ? 5.742 -21.906 -48.435 0.00 0 G -ATOM 19582 C C . SER G . 61 ? 4.914 -22.317 -49.638 0.00 0 G -ATOM 19583 O O . SER G . 61 ? 5.315 -22.092 -50.779 0.00 0 G -ATOM 19584 C CB . SER G . 61 ? 5.460 -20.453 -48.056 0.00 0 G -ATOM 19585 O OG . SER G . 61 ? 6.269 -19.573 -48.803 -6.83 0 G -ATOM 19586 N N . GLY G . 62 ? 3.781 -22.960 -49.376 0.00 0 G -ATOM 19587 C CA . GLY G . 62 ? 2.894 -23.413 -50.443 0.00 0 G -ATOM 19588 C C . GLY G . 62 ? 3.258 -24.768 -51.014 0.00 0 G -ATOM 19589 O O . GLY G . 62 ? 2.449 -25.379 -51.701 0.00 0 G -ATOM 19590 N N . VAL G . 63 ? 4.473 -25.235 -50.733 0.00 0 G -ATOM 19591 C CA . VAL G . 63 ? 4.926 -26.560 -51.165 0.00 0 G -ATOM 19592 C C . VAL G . 63 ? 4.367 -27.640 -50.224 0.00 0 G -ATOM 19593 O O . VAL G . 63 ? 4.771 -27.735 -49.057 -5.76 0 G -ATOM 19594 C CB . VAL G . 63 ? 6.471 -26.643 -51.243 0.00 0 G -ATOM 19595 C CG1 . VAL G . 63 ? 6.926 -28.054 -51.584 0.00 0 G -ATOM 19596 C CG2 . VAL G . 63 ? 7.020 -25.647 -52.257 0.00 0 G -ATOM 19597 N N . PRO G . 64 ? 3.436 -28.462 -50.736 0.00 0 G -ATOM 19598 C CA . PRO G . 64 ? 2.705 -29.427 -49.914 0.00 0 G -ATOM 19599 C C . PRO G . 64 ? 3.617 -30.482 -49.301 0.00 0 G -ATOM 19600 O O . PRO G . 64 ? 4.630 -30.834 -49.899 0.00 0 G -ATOM 19601 C CB . PRO G . 64 ? 1.732 -30.078 -50.913 0.00 0 G -ATOM 19602 C CG . PRO G . 64 ? 1.685 -29.155 -52.091 0.00 0 G -ATOM 19603 C CD . PRO G . 64 ? 3.055 -28.556 -52.157 0.00 0 G -ATOM 19604 N N . ASP G . 65 ? 3.226 -30.985 -48.128 0.00 0 G -ATOM 19605 C CA . ASP G . 65 ? 4.000 -31.952 -47.324 0.00 0 G -ATOM 19606 C C . ASP G . 65 ? 4.428 -33.239 -48.028 0.00 0 G -ATOM 19607 O O . ASP G . 65 ? 5.166 -34.044 -47.447 -4.43 0 G -ATOM 19608 C CB . ASP G . 65 ? 3.225 -32.320 -46.055 0.00 0 G -ATOM 19609 C CG . ASP G . 65 ? 3.532 -31.394 -44.895 0.00 0 G -ATOM 19610 O OD1 . ASP G . 65 ? 4.711 -31.002 -44.730 -2.28 0 G -ATOM 19611 O OD2 . ASP G . 65 ? 2.593 -31.063 -44.138 -0.95 0 G -ATOM 19612 N N . ARG G . 66 ? 3.964 -33.428 -49.263 0.00 0 G -ATOM 19613 C CA . ARG G . 66 ? 4.303 -34.598 -50.071 0.00 0 G -ATOM 19614 C C . ARG G . 66 ? 5.774 -34.596 -50.487 0.00 0 G -ATOM 19615 O O . ARG G . 66 ? 6.343 -35.650 -50.801 0.00 0 G -ATOM 19616 C CB . ARG G . 66 ? 3.414 -34.663 -51.312 0.00 0 G -ATOM 19617 C CG . ARG G . 66 ? 1.922 -34.740 -51.015 0.00 0 G -ATOM 19618 C CD . ARG G . 66 ? 1.096 -35.056 -52.255 0.00 0 G -ATOM 19619 N NE . ARG G . 66 ? 1.033 -33.923 -53.177 -4.37 0 G -ATOM 19620 C CZ . ARG G . 66 ? 1.743 -33.817 -54.299 0.00 0 G -ATOM 19621 N NH1 . ARG G . 66 ? 2.580 -34.783 -54.663 0.00 0 G -ATOM 19622 N NH2 . ARG G . 66 ? 1.609 -32.741 -55.063 -1.09 0 G -ATOM 19623 N N . PHE G . 67 ? 6.376 -33.406 -50.485 0.00 0 G -ATOM 19624 C CA . PHE G . 67 ? 7.776 -33.218 -50.860 0.00 0 G -ATOM 19625 C C . PHE G . 67 ? 8.650 -33.222 -49.618 0.00 0 G -ATOM 19626 O O . PHE G . 67 ? 8.457 -32.409 -48.712 -1.07 0 G -ATOM 19627 C CB . PHE G . 67 ? 7.955 -31.906 -51.635 0.00 0 G -ATOM 19628 C CG . PHE G . 67 ? 7.175 -31.848 -52.927 0.00 0 G -ATOM 19629 C CD1 . PHE G . 67 ? 7.790 -32.145 -54.141 0.00 0 G -ATOM 19630 C CD2 . PHE G . 67 ? 5.822 -31.499 -52.933 0.00 0 G -ATOM 19631 C CE1 . PHE G . 67 ? 7.074 -32.096 -55.331 0.00 0 G -ATOM 19632 C CE2 . PHE G . 67 ? 5.104 -31.451 -54.120 0.00 0 G -ATOM 19633 C CZ . PHE G . 67 ? 5.731 -31.749 -55.320 0.00 0 G -ATOM 19634 N N . SER G . 68 ? 9.600 -34.149 -49.568 0.00 0 G -ATOM 19635 C CA . SER G . 68 ? 10.572 -34.191 -48.477 0.00 0 G -ATOM 19636 C C . SER G . 68 ? 12.013 -34.141 -49.020 0.00 0 G -ATOM 19637 O O . SER G . 68 ? 12.262 -34.529 -50.160 0.00 0 G -ATOM 19638 C CB . SER G . 68 ? 10.338 -35.426 -47.594 0.00 0 G -ATOM 19639 O OG . SER G . 68 ? 10.703 -36.627 -48.255 -1.62 0 G -ATOM 19640 N N . GLY G . 69 ? 12.949 -33.659 -48.204 0.00 0 G -ATOM 19641 C CA . GLY G . 69 ? 14.341 -33.532 -48.620 0.00 0 G -ATOM 19642 C C . GLY G . 69 ? 15.344 -33.995 -47.585 0.00 0 G -ATOM 19643 O O . GLY G . 69 ? 15.184 -33.743 -46.398 -0.54 0 G -ATOM 19644 N N . SER G . 70 ? 16.394 -34.665 -48.045 0.00 0 G -ATOM 19645 C CA . SER G . 70 ? 17.395 -35.249 -47.164 0.00 0 G -ATOM 19646 C C . SER G . 70 ? 18.657 -35.567 -47.946 0.00 0 G -ATOM 19647 O O . SER G . 70 ? 18.656 -35.521 -49.180 0.00 0 G -ATOM 19648 C CB . SER G . 70 ? 16.858 -36.538 -46.550 0.00 0 G -ATOM 19649 O OG . SER G . 70 ? 16.478 -37.440 -47.575 -3.21 0 G -ATOM 19650 N N . GLY G . 71 ? 19.723 -35.906 -47.223 -1.09 0 G -ATOM 19651 C CA . GLY G . 71 ? 20.995 -36.283 -47.830 0.00 0 G -ATOM 19652 C C . GLY G . 71 ? 22.192 -36.151 -46.904 0.00 0 G -ATOM 19653 O O . GLY G . 71 ? 22.088 -35.616 -45.797 0.00 0 G -ATOM 19654 N N . SER G . 72 ? 23.341 -36.637 -47.367 -2.19 0 G -ATOM 19655 C CA . SER G . 72 ? 24.588 -36.548 -46.613 0.00 0 G -ATOM 19656 C C . SER G . 72 ? 25.219 -35.181 -46.835 0.00 0 G -ATOM 19657 O O . SER G . 72 ? 24.528 -34.171 -46.975 0.00 0 G -ATOM 19658 C CB . SER G . 72 ? 25.577 -37.626 -47.069 0.00 0 G -ATOM 19659 O OG . SER G . 72 ? 24.995 -38.529 -47.992 0.00 0 G -ATOM 19660 N N . GLY G . 73 ? 26.545 -35.165 -46.868 0.00 0 G -ATOM 19661 C CA . GLY G . 73 ? 27.295 -33.973 -47.217 0.00 0 G -ATOM 19662 C C . GLY G . 73 ? 27.393 -33.834 -48.719 0.00 0 G -ATOM 19663 O O . GLY G . 73 ? 27.626 -32.737 -49.225 0.00 0 G -ATOM 19664 N N . THR G . 74 ? 27.199 -34.948 -49.426 0.00 0 G -ATOM 19665 C CA . THR G . 74 ? 27.434 -35.013 -50.869 0.00 0 G -ATOM 19666 C C . THR G . 74 ? 26.388 -35.800 -51.654 0.00 0 G -ATOM 19667 O O . THR G . 74 ? 26.440 -35.830 -52.884 -1.07 0 G -ATOM 19668 C CB . THR G . 74 ? 28.842 -35.562 -51.216 0.00 0 G -ATOM 19669 O OG1 . THR G . 74 ? 29.217 -36.604 -50.303 0.00 0 G -ATOM 19670 C CG2 . THR G . 74 ? 29.885 -34.467 -51.158 0.00 0 G -ATOM 19671 N N . ALA G . 75 ? 25.448 -36.439 -50.965 0.00 0 G -ATOM 19672 C CA . ALA G . 75 ? 24.418 -37.210 -51.658 0.00 0 G -ATOM 19673 C C . ALA G . 75 ? 23.015 -36.841 -51.186 0.00 0 G -ATOM 19674 O O . ALA G . 75 ? 22.628 -37.129 -50.056 -4.29 0 G -ATOM 19675 C CB . ALA G . 75 ? 24.668 -38.700 -51.506 0.00 0 G -ATOM 19676 N N . PHE G . 76 ? 22.249 -36.215 -52.070 0.00 0 G -ATOM 19677 C CA . PHE G . 76 ? 20.963 -35.659 -51.690 0.00 0 G -ATOM 19678 C C . PHE G . 76 ? 19.873 -36.253 -52.527 0.00 0 G -ATOM 19679 O O . PHE G . 76 ? 19.987 -36.312 -53.749 0.00 0 G -ATOM 19680 C CB . PHE G . 76 ? 20.967 -34.150 -51.889 0.00 0 G -ATOM 19681 C CG . PHE G . 76 ? 22.303 -33.531 -51.676 0.00 0 G -ATOM 19682 C CD1 . PHE G . 76 ? 22.772 -33.300 -50.393 0.00 0 G -ATOM 19683 C CD2 . PHE G . 76 ? 23.111 -33.218 -52.754 0.00 0 G -ATOM 19684 C CE1 . PHE G . 76 ? 24.023 -32.745 -50.187 0.00 0 G -ATOM 19685 C CE2 . PHE G . 76 ? 24.362 -32.660 -52.558 0.00 0 G -ATOM 19686 C CZ . PHE G . 76 ? 24.822 -32.424 -51.270 0.00 0 G -ATOM 19687 N N . THR G . 77 ? 18.812 -36.695 -51.873 0.00 0 G -ATOM 19688 C CA . THR G . 77 ? 17.651 -37.161 -52.606 0.00 0 G -ATOM 19689 C C . THR G . 77 ? 16.417 -36.365 -52.182 0.00 0 G -ATOM 19690 O O . THR G . 77 ? 16.274 -35.997 -51.012 0.00 0 G -ATOM 19691 C CB . THR G . 77 ? 17.420 -38.693 -52.474 0.00 0 G -ATOM 19692 O OG1 . THR G . 77 ? 16.930 -39.003 -51.167 0.00 0 G -ATOM 19693 C CG2 . THR G . 77 ? 18.715 -39.507 -52.757 0.00 0 G -ATOM 19694 N N . LEU G . 78 ? 15.560 -36.073 -53.156 0.00 0 G -ATOM 19695 C CA . LEU G . 78 ? 14.244 -35.499 -52.916 0.00 0 G -ATOM 19696 C C . LEU G . 78 ? 13.202 -36.579 -53.183 0.00 0 G -ATOM 19697 O O . LEU G . 78 ? 13.193 -37.204 -54.248 0.00 0 G -ATOM 19698 C CB . LEU G . 78 ? 14.017 -34.274 -53.817 0.00 0 G -ATOM 19699 C CG . LEU G . 78 ? 12.646 -33.992 -54.455 0.00 0 G -ATOM 19700 C CD1 . LEU G . 78 ? 11.692 -33.307 -53.491 0.00 0 G -ATOM 19701 C CD2 . LEU G . 78 ? 12.794 -33.150 -55.710 0.00 0 G -ATOM 19702 N N . ARG G . 79 ? 12.337 -36.812 -52.201 0.00 0 G -ATOM 19703 C CA . ARG G . 79 ? 11.236 -37.758 -52.357 0.00 0 G -ATOM 19704 C C . ARG G . 79 ? 9.934 -36.997 -52.507 0.00 0 G -ATOM 19705 O O . ARG G . 79 ? 9.766 -35.918 -51.944 0.00 0 G -ATOM 19706 C CB . ARG G . 79 ? 11.162 -38.722 -51.170 0.00 0 G -ATOM 19707 C CG . ARG G . 79 ? 12.442 -39.508 -50.950 0.00 0 G -ATOM 19708 C CD . ARG G . 79 ? 12.845 -39.483 -49.482 0.00 0 G -ATOM 19709 N NE . ARG G . 79 ? 14.298 -39.570 -49.284 0.00 0 G -ATOM 19710 C CZ . ARG G . 79 ? 15.001 -40.705 -49.263 0.00 0 G -ATOM 19711 N NH1 . ARG G . 79 ? 14.404 -41.880 -49.447 0.00 0 G -ATOM 19712 N NH2 . ARG G . 79 ? 16.313 -40.668 -49.064 0.00 0 G -ATOM 19713 N N . ILE G . 80 ? 9.035 -37.564 -53.299 0.00 0 G -ATOM 19714 C CA . ILE G . 80 ? 7.679 -37.060 -53.468 0.00 0 G -ATOM 19715 C C . ILE G . 80 ? 6.776 -38.226 -53.093 0.00 0 G -ATOM 19716 O O . ILE G . 80 ? 7.041 -39.360 -53.496 0.00 0 G -ATOM 19717 C CB . ILE G . 80 ? 7.424 -36.612 -54.925 0.00 0 G -ATOM 19718 C CG1 . ILE G . 80 ? 8.521 -35.643 -55.380 0.00 0 G -ATOM 19719 C CG2 . ILE G . 80 ? 6.052 -35.960 -55.069 0.00 0 G -ATOM 19720 C CD1 . ILE G . 80 ? 8.623 -35.459 -56.876 0.00 0 G -ATOM 19721 N N . SER G . 81 ? 5.725 -37.960 -52.319 0.00 0 G -ATOM 19722 C CA . SER G . 81 ? 4.890 -39.039 -51.758 0.00 0 G -ATOM 19723 C C . SER G . 81 ? 3.826 -39.615 -52.699 0.00 0 G -ATOM 19724 O O . SER G . 81 ? 3.723 -40.836 -52.845 -1.21 0 G -ATOM 19725 C CB . SER G . 81 ? 4.248 -38.599 -50.438 0.00 0 G -ATOM 19726 O OG . SER G . 81 ? 5.151 -38.768 -49.361 -5.09 0 G -ATOM 19727 N N . ARG G . 82 ? 3.030 -38.746 -53.317 0.00 0 G -ATOM 19728 C CA . ARG G . 82 ? 1.902 -39.196 -54.138 0.00 0 G -ATOM 19729 C C . ARG G . 82 ? 1.830 -38.403 -55.436 0.00 0 G -ATOM 19730 O O . ARG G . 82 ? 1.028 -37.473 -55.572 -1.07 0 G -ATOM 19731 C CB . ARG G . 82 ? 0.579 -39.118 -53.354 0.00 0 G -ATOM 19732 C CG . ARG G . 82 ? 0.562 -39.967 -52.089 0.00 0 G -ATOM 19733 C CD . ARG G . 82 ? -0.612 -39.655 -51.175 0.00 0 G -ATOM 19734 N NE . ARG G . 82 ? -0.265 -39.887 -49.771 -4.37 0 G -ATOM 19735 C CZ . ARG G . 82 ? -1.077 -40.429 -48.865 0.00 0 G -ATOM 19736 N NH1 . ARG G . 82 ? -2.299 -40.825 -49.204 0.00 0 G -ATOM 19737 N NH2 . ARG G . 82 ? -0.661 -40.590 -47.614 0.00 0 G -ATOM 19738 N N . VAL G . 83 ? 2.677 -38.800 -56.385 0.00 0 G -ATOM 19739 C CA . VAL G . 83 ? 2.912 -38.056 -57.623 0.00 0 G -ATOM 19740 C C . VAL G . 83 ? 1.618 -37.742 -58.371 0.00 0 G -ATOM 19741 O O . VAL G . 83 ? 0.858 -38.645 -58.729 -1.07 0 G -ATOM 19742 C CB . VAL G . 83 ? 3.936 -38.787 -58.530 0.00 0 G -ATOM 19743 C CG1 . VAL G . 83 ? 3.962 -38.206 -59.940 0.00 0 G -ATOM 19744 C CG2 . VAL G . 83 ? 5.325 -38.727 -57.914 0.00 0 G -ATOM 19745 N N . GLU G . 84 ? 1.371 -36.454 -58.579 0.00 0 G -ATOM 19746 C CA . GLU G . 84 ? 0.196 -36.006 -59.317 0.00 0 G -ATOM 19747 C C . GLU G . 84 ? 0.607 -35.422 -60.655 0.00 0 G -ATOM 19748 O O . GLU G . 84 ? 1.797 -35.227 -60.918 0.00 0 G -ATOM 19749 C CB . GLU G . 84 ? -0.572 -34.948 -58.525 0.00 0 G -ATOM 19750 C CG . GLU G . 84 ? -1.212 -35.467 -57.256 0.00 0 G -ATOM 19751 C CD . GLU G . 84 ? -1.190 -34.439 -56.146 0.00 0 G -ATOM 19752 O OE1 . GLU G . 84 ? -1.172 -34.841 -54.963 -4.29 0 G -ATOM 19753 O OE2 . GLU G . 84 ? -1.177 -33.229 -56.456 0.00 0 G -ATOM 19754 N N . ALA G . 85 ? -0.391 -35.133 -61.489 -0.84 0 G -ATOM 19755 C CA . ALA G . 85 ? -0.180 -34.466 -62.766 0.00 0 G -ATOM 19756 C C . ALA G . 85 ? 0.454 -33.085 -62.569 0.00 0 G -ATOM 19757 O O . ALA G . 85 ? 1.156 -32.584 -63.451 -4.69 0 G -ATOM 19758 C CB . ALA G . 85 ? -1.498 -34.353 -63.522 0.00 0 G -ATOM 19759 N N . ALA G . 86 ? 0.206 -32.489 -61.402 -1.09 0 G -ATOM 19760 C CA . ALA G . 86 ? 0.717 -31.165 -61.068 0.00 0 G -ATOM 19761 C C . ALA G . 86 ? 2.216 -31.191 -60.796 0.00 0 G -ATOM 19762 O O . ALA G . 86 ? 2.899 -30.175 -60.955 -1.07 0 G -ATOM 19763 C CB . ALA G . 86 ? -0.030 -30.605 -59.870 0.00 0 G -ATOM 19764 N N . ASP G . 87 ? 2.723 -32.357 -60.405 0.00 0 G -ATOM 19765 C CA . ASP G . 87 ? 4.143 -32.528 -60.099 0.00 0 G -ATOM 19766 C C . ASP G . 87 ? 4.985 -32.948 -61.301 0.00 0 G -ATOM 19767 O O . ASP G . 87 ? 6.180 -33.210 -61.153 0.00 0 G -ATOM 19768 C CB . ASP G . 87 ? 4.318 -33.550 -58.981 0.00 0 G -ATOM 19769 C CG . ASP G . 87 ? 3.304 -33.378 -57.880 0.00 0 G -ATOM 19770 O OD1 . ASP G . 87 ? 3.163 -32.242 -57.370 -2.14 0 G -ATOM 19771 O OD2 . ASP G . 87 ? 2.648 -34.383 -57.530 0.00 0 G -ATOM 19772 N N . VAL G . 88 ? 4.364 -33.019 -62.479 0.00 0 G -ATOM 19773 C CA . VAL G . 88 ? 5.084 -33.288 -63.728 0.00 0 G -ATOM 19774 C C . VAL G . 88 ? 5.941 -32.073 -64.076 0.00 0 G -ATOM 19775 O O . VAL G . 88 ? 5.445 -30.943 -64.068 -2.14 0 G -ATOM 19776 C CB . VAL G . 88 ? 4.118 -33.599 -64.895 0.00 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 19778 C CG2 . VAL G . 88 ? 3.232 -34.785 -64.555 0.00 0 G -ATOM 19779 N N . GLY G . 89 ? 7.226 -32.313 -64.349 0.00 0 G -ATOM 19780 C CA . GLY G . 89 ? 8.150 -31.262 -64.779 0.00 0 G -ATOM 19781 C C . GLY G . 89 ? 9.621 -31.635 -64.674 0.00 0 G -ATOM 19782 O O . GLY G . 89 ? 9.969 -32.818 -64.612 0.00 0 G -ATOM 19783 N N . ILE G . 90 ? 10.488 -30.622 -64.666 0.00 0 G -ATOM 19784 C CA . ILE G . 90 ? 11.927 -30.835 -64.504 0.00 0 G -ATOM 19785 C C . ILE G . 90 ? 12.354 -30.421 -63.088 0.00 0 G -ATOM 19786 O O . ILE G . 90 ? 12.007 -29.336 -62.616 0.00 0 G -ATOM 19787 C CB . ILE G . 90 ? 12.768 -30.088 -65.573 0.00 0 G -ATOM 19788 C CG1 . ILE G . 90 ? 12.165 -30.250 -66.979 0.00 0 G -ATOM 19789 C CG2 . ILE G . 90 ? 14.213 -30.579 -65.558 0.00 0 G -ATOM 19790 C CD1 . ILE G . 90 ? 12.804 -29.380 -68.047 0.00 0 G -ATOM 19791 N N . TYR G . 91 ? 13.090 -31.300 -62.415 0.00 0 G -ATOM 19792 C CA . TYR G . 91 ? 13.536 -31.050 -61.047 0.00 0 G -ATOM 19793 C C . TYR G . 91 ? 15.028 -30.791 -61.023 0.00 0 G -ATOM 19794 O O . TYR G . 91 ? 15.839 -31.669 -61.356 0.00 0 G -ATOM 19795 C CB . TYR G . 91 ? 13.168 -32.214 -60.107 0.00 0 G -ATOM 19796 C CG . TYR G . 91 ? 11.687 -32.315 -59.835 0.00 0 G -ATOM 19797 C CD1 . TYR G . 91 ? 10.824 -32.908 -60.763 0.00 0 G -ATOM 19798 C CD2 . TYR G . 91 ? 11.141 -31.802 -58.670 0.00 0 G -ATOM 19799 C CE1 . TYR G . 91 ? 9.461 -32.991 -60.529 0.00 0 G -ATOM 19800 C CE2 . TYR G . 91 ? 9.778 -31.882 -58.429 0.00 0 G -ATOM 19801 C CZ . TYR G . 91 ? 8.943 -32.476 -59.359 0.00 0 G -ATOM 19802 O OH . TYR G . 91 ? 7.590 -32.551 -59.116 0.00 0 G -ATOM 19803 N N . PHE G . 92 ? 15.375 -29.570 -60.631 0.00 0 G -ATOM 19804 C CA . PHE G . 92 ? 16.755 -29.130 -60.583 0.00 0 G -ATOM 19805 C C . PHE G . 92 ? 17.211 -29.056 -59.150 0.00 0 G -ATOM 19806 O O . PHE G . 92 ? 16.453 -28.625 -58.275 0.00 0 G -ATOM 19807 C CB . PHE G . 92 ? 16.889 -27.730 -61.193 0.00 0 G -ATOM 19808 C CG . PHE G . 92 ? 16.733 -27.685 -62.688 0.00 0 G -ATOM 19809 C CD1 . PHE G . 92 ? 17.777 -28.063 -63.522 0.00 0 G -ATOM 19810 C CD2 . PHE G . 92 ? 15.551 -27.230 -63.259 0.00 0 G -ATOM 19811 C CE1 . PHE G . 92 ? 17.643 -27.998 -64.896 0.00 0 G -ATOM 19812 C CE2 . PHE G . 92 ? 15.407 -27.166 -64.640 0.00 0 G -ATOM 19813 C CZ . PHE G . 92 ? 16.457 -27.552 -65.458 0.00 0 G -ATOM 19814 N N . CYS G . 93 ? 18.446 -29.474 -58.908 0.00 0 G -ATOM 19815 C CA . CYS G . 93 ? 19.115 -29.118 -57.664 0.00 0 G -ATOM 19816 C C . CYS G . 93 ? 19.990 -27.904 -57.948 0.00 0 G -ATOM 19817 O O . CYS G . 93 ? 20.110 -27.490 -59.104 0.00 0 G -ATOM 19818 C CB . CYS G . 93 ? 19.917 -30.289 -57.075 0.00 0 G -ATOM 19819 S SG . CYS G . 93 ? 20.997 -31.176 -58.224 0.00 0 G -ATOM 19820 N N . LEU G . 94 ? 20.563 -27.324 -56.892 0.00 0 G -ATOM 19821 C CA . LEU G . 94 ? 21.462 -26.171 -56.988 0.00 0 G -ATOM 19822 C C . LEU G . 94 ? 22.321 -26.126 -55.739 0.00 0 G -ATOM 19823 O O . LEU G . 94 ? 21.852 -26.481 -54.665 0.00 0 G -ATOM 19824 C CB . LEU G . 94 ? 20.652 -24.875 -57.114 0.00 0 G -ATOM 19825 C CG . LEU G . 94 ? 21.274 -23.465 -57.179 0.00 0 G -ATOM 19826 C CD1 . LEU G . 94 ? 21.715 -22.961 -55.809 0.00 0 G -ATOM 19827 C CD2 . LEU G . 94 ? 22.401 -23.357 -58.193 0.00 0 G -ATOM 19828 N N . GLN G . 95 ? 23.574 -25.704 -55.867 0.00 0 G -ATOM 19829 C CA . GLN G . 95 ? 24.428 -25.549 -54.690 0.00 0 G -ATOM 19830 C C . GLN G . 95 ? 24.617 -24.078 -54.395 0.00 0 G -ATOM 19831 O O . GLN G . 95 ? 25.117 -23.330 -55.237 0.00 0 G -ATOM 19832 C CB . GLN G . 95 ? 25.771 -26.285 -54.837 0.00 0 G -ATOM 19833 C CG . GLN G . 95 ? 26.638 -25.855 -56.016 0.00 0 G -ATOM 19834 C CD . GLN G . 95 ? 27.509 -24.648 -55.713 0.00 0 G -ATOM 19835 O OE1 . GLN G . 95 ? 27.788 -24.337 -54.553 0.00 0 G -ATOM 19836 N NE2 . GLN G . 95 ? 27.933 -23.956 -56.758 0.00 0 G -ATOM 19837 N N . HIS G . 96 ? 24.186 -23.651 -53.214 0.00 0 G -ATOM 19838 C CA . HIS G . 96 ? 24.246 -22.233 -52.872 0.00 0 G -ATOM 19839 C C . HIS G . 96 ? 25.374 -21.947 -51.932 0.00 0 G -ATOM 19840 O O . HIS G . 96 ? 25.243 -21.112 -51.042 0.00 0 G -ATOM 19841 C CB . HIS G . 96 ? 22.902 -21.753 -52.317 0.00 0 G -ATOM 19842 C CG . HIS G . 96 ? 22.795 -20.251 -52.174 0.00 0 G -ATOM 19843 N ND1 . HIS G . 96 ? 22.696 -19.644 -50.978 0.00 0 G -ATOM 19844 C CD2 . HIS G . 96 ? 22.792 -19.236 -53.131 0.00 0 G -ATOM 19845 C CE1 . HIS G . 96 ? 22.628 -18.307 -51.159 0.00 0 G -ATOM 19846 N NE2 . HIS G . 96 ? 22.686 -18.062 -52.476 0.00 0 G -ATOM 19847 N N . LEU G . 97 ? 26.501 -22.631 -52.135 0.00 0 G -ATOM 19848 C CA . LEU G . 97 ? 27.643 -22.510 -51.234 0.00 0 G -ATOM 19849 C C . LEU G . 97 ? 28.832 -21.782 -51.841 0.00 0 G -ATOM 19850 O O . LEU G . 97 ? 29.443 -20.934 -51.178 0.00 0 G -ATOM 19851 C CB . LEU G . 97 ? 28.091 -23.881 -50.698 0.00 0 G -ATOM 19852 C CG . LEU G . 97 ? 28.919 -23.826 -49.400 0.00 0 G -ATOM 19853 C CD1 . LEU G . 97 ? 28.579 -24.986 -48.480 0.00 0 G -ATOM 19854 C CD2 . LEU G . 97 ? 30.422 -23.757 -49.640 0.00 0 G -ATOM 19855 N N . GLU G . 98 ? 29.177 -22.114 -53.084 0.00 0 G -ATOM 19856 C CA . GLU G . 98 ? 30.379 -21.544 -53.695 0.00 0 G -ATOM 19857 C C . GLU G . 98 ? 30.131 -20.897 -55.044 0.00 0 G -ATOM 19858 O O . GLU G . 98 ? 29.344 -21.411 -55.836 0.00 0 G -ATOM 19859 C CB . GLU G . 98 ? 31.451 -22.612 -53.836 0.00 0 G -ATOM 19860 C CG . GLU G . 98 ? 32.328 -22.786 -52.613 0.00 0 G -ATOM 19861 C CD . GLU G . 98 ? 33.372 -23.865 -52.817 0.00 0 G -ATOM 19862 O OE1 . GLU G . 98 ? 33.668 -24.201 -53.988 -1.21 0 G -ATOM 19863 O OE2 . GLU G . 98 ? 33.896 -24.379 -51.807 -1.48 0 G -ATOM 19864 N N . TYR G . 99 ? 30.809 -19.770 -55.290 -2.61 0 G -ATOM 19865 C CA . TYR G . 99 ? 30.774 -19.102 -56.596 0.00 0 G -ATOM 19866 C C . TYR G . 99 ? 31.650 -19.868 -57.580 0.00 0 G -ATOM 19867 O O . TYR G . 99 ? 32.822 -20.131 -57.288 0.00 0 G -ATOM 19868 C CB . TYR G . 99 ? 31.282 -17.657 -56.518 0.00 0 G -ATOM 19869 C CG . TYR G . 99 ? 30.460 -16.704 -55.689 0.00 0 G -ATOM 19870 C CD1 . TYR G . 99 ? 29.079 -16.593 -55.866 0.00 0 G -ATOM 19871 C CD2 . TYR G . 99 ? 31.075 -15.871 -54.747 0.00 0 G -ATOM 19872 C CE1 . TYR G . 99 ? 28.331 -15.702 -55.109 0.00 0 G -ATOM 19873 C CE2 . TYR G . 99 ? 30.337 -14.973 -53.986 0.00 0 G -ATOM 19874 C CZ . TYR G . 99 ? 28.968 -14.897 -54.170 0.00 0 G -ATOM 19875 O OH . TYR G . 99 ? 28.232 -14.019 -53.411 0.00 0 G -ATOM 19876 N N . PRO G . 100 ? 31.100 -20.212 -58.755 0.00 0 G -ATOM 19877 C CA . PRO G . 100 ? 29.752 -19.875 -59.179 0.00 0 G -ATOM 19878 C C . PRO G . 100 ? 28.737 -20.936 -58.753 0.00 0 G -ATOM 19879 O O . PRO G . 100 ? 29.090 -22.110 -58.600 0.00 0 G -ATOM 19880 C CB . PRO G . 100 ? 29.878 -19.845 -60.703 0.00 0 G -ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G -ATOM 19882 C CD . PRO G . 100 ? 31.813 -20.996 -59.780 0.00 0 G -ATOM 19883 N N . PHE G . 101 ? 27.489 -20.523 -58.565 0.00 0 G -ATOM 19884 C CA . PHE G . 101 ? 26.443 -21.459 -58.173 0.00 0 G -ATOM 19885 C C . PHE G . 101 ? 26.150 -22.401 -59.319 0.00 0 G -ATOM 19886 O O . PHE G . 101 ? 26.188 -22.003 -60.476 -6.43 0 G -ATOM 19887 C CB . PHE G . 101 ? 25.184 -20.720 -57.705 0.00 0 G -ATOM 19888 C CG . PHE G . 101 ? 25.451 -19.716 -56.617 0.00 0 G -ATOM 19889 C CD1 . PHE G . 101 ? 26.321 -20.019 -55.570 0.00 0 G -ATOM 19890 C CD2 . PHE G . 101 ? 24.845 -18.468 -56.642 0.00 0 G -ATOM 19891 C CE1 . PHE G . 101 ? 26.583 -19.098 -54.572 0.00 0 G -ATOM 19892 C CE2 . PHE G . 101 ? 25.096 -17.543 -55.640 0.00 0 G -ATOM 19893 C CZ . PHE G . 101 ? 25.962 -17.862 -54.601 0.00 0 G -ATOM 19894 N N . THR G . 102 ? 25.879 -23.657 -58.989 0.00 0 G -ATOM 19895 C CA . THR G . 102 ? 25.758 -24.694 -59.994 0.00 0 G -ATOM 19896 C C . THR G . 102 ? 24.494 -25.520 -59.814 0.00 0 G -ATOM 19897 O O . THR G . 102 ? 24.235 -26.056 -58.738 0.00 0 G -ATOM 19898 C CB . THR G . 102 ? 26.988 -25.615 -59.973 0.00 0 G -ATOM 19899 O OG1 . THR G . 102 ? 28.156 -24.834 -60.223 -5.36 0 G -ATOM 19900 C CG2 . THR G . 102 ? 26.890 -26.689 -61.045 0.00 0 G -ATOM 19901 N N . PHE G . 103 ? 23.706 -25.594 -60.880 -2.19 0 G -ATOM 19902 C CA . PHE G . 103 ? 22.634 -26.565 -60.993 0.00 0 G -ATOM 19903 C C . PHE G . 103 ? 23.193 -27.830 -61.635 0.00 0 G -ATOM 19904 O O . PHE G . 103 ? 24.161 -27.782 -62.399 -0.95 0 G -ATOM 19905 C CB . PHE G . 103 ? 21.520 -26.026 -61.891 0.00 0 G -ATOM 19906 C CG . PHE G . 103 ? 20.961 -24.700 -61.456 0.00 0 G -ATOM 19907 C CD1 . PHE G . 103 ? 19.700 -24.625 -60.871 0.00 0 G -ATOM 19908 C CD2 . PHE G . 103 ? 21.679 -23.523 -61.650 0.00 0 G -ATOM 19909 C CE1 . PHE G . 103 ? 19.173 -23.407 -60.477 0.00 0 G -ATOM 19910 C CE2 . PHE G . 103 ? 21.154 -22.304 -61.259 0.00 0 G -ATOM 19911 C CZ . PHE G . 103 ? 19.898 -22.248 -60.673 0.00 0 G -ATOM 19912 N N . GLY G . 104 ? 22.585 -28.965 -61.325 0.00 0 G -ATOM 19913 C CA . GLY G . 104 ? 22.780 -30.148 -62.141 0.00 0 G -ATOM 19914 C C . GLY G . 104 ? 21.912 -30.003 -63.375 0.00 0 G -ATOM 19915 O O . GLY G . 104 ? 21.072 -29.093 -63.457 0.00 0 G -ATOM 19916 N N . ALA G . 105 ? 22.120 -30.877 -64.353 0.00 0 G -ATOM 19917 C CA . ALA G . 105 ? 21.146 -31.001 -65.416 0.00 0 G -ATOM 19918 C C . ALA G . 105 ? 19.956 -31.602 -64.698 0.00 0 G -ATOM 19919 O O . ALA G . 105 ? 20.136 -32.405 -63.778 0.00 0 G -ATOM 19920 C CB . ALA G . 105 ? 21.653 -31.924 -66.504 0.00 0 G -ATOM 19921 N N . GLY G . 106 ? 18.748 -31.200 -65.075 -3.70 0 G -ATOM 19922 C CA . GLY G . 106 ? 17.565 -31.631 -64.332 0.00 0 G -ATOM 19923 C C . GLY G . 106 ? 17.269 -33.121 -64.400 0.00 0 G -ATOM 19924 O O . GLY G . 106 ? 18.004 -33.890 -65.025 -1.07 0 G -ATOM 19925 N N . THR G . 107 ? 16.204 -33.533 -63.717 0.00 0 G -ATOM 19926 C CA . THR G . 107 ? 15.578 -34.825 -63.979 0.00 0 G -ATOM 19927 C C . THR G . 107 ? 14.132 -34.549 -64.374 0.00 0 G -ATOM 19928 O O . THR G . 107 ? 13.403 -33.852 -63.660 0.00 0 G -ATOM 19929 C CB . THR G . 107 ? 15.623 -35.807 -62.778 0.00 0 G -ATOM 19930 O OG1 . THR G . 107 ? 14.632 -35.444 -61.808 0.00 0 G -ATOM 19931 C CG2 . THR G . 107 ? 17.014 -35.865 -62.121 0.00 0 G -ATOM 19932 N N . LYS G . 108 ? 13.731 -35.081 -65.523 0.00 0 G -ATOM 19933 C CA . LYS G . 108 ? 12.375 -34.903 -66.017 0.00 0 G -ATOM 19934 C C . LYS G . 108 ? 11.481 -35.948 -65.375 0.00 0 G -ATOM 19935 O O . LYS G . 108 ? 11.779 -37.140 -65.415 0.00 0 G -ATOM 19936 C CB . LYS G . 108 ? 12.342 -35.034 -67.544 0.00 0 G -ATOM 19937 C CG . LYS G . 108 ? 11.259 -34.219 -68.235 0.00 0 G -ATOM 19938 C CD . LYS G . 108 ? 11.555 -34.105 -69.720 0.00 0 G -ATOM 19939 C CE . LYS G . 108 ? 10.531 -33.223 -70.414 0.00 0 G -ATOM 19940 N NZ . LYS G . 108 ? 10.159 -33.737 -71.763 -2.19 0 G -ATOM 19941 N N . LEU G . 109 ? 10.390 -35.501 -64.773 0.00 0 G -ATOM 19942 C CA . LEU G . 109 ? 9.446 -36.425 -64.177 0.00 0 G -ATOM 19943 C C . LEU G . 109 ? 8.154 -36.429 -64.984 0.00 0 G -ATOM 19944 O O . LEU G . 109 ? 7.482 -35.407 -65.122 0.00 0 G -ATOM 19945 C CB . LEU G . 109 ? 9.203 -36.087 -62.696 0.00 0 G -ATOM 19946 C CG . LEU G . 109 ? 8.186 -36.878 -61.862 0.00 0 G -ATOM 19947 C CD1 . LEU G . 109 ? 8.585 -36.879 -60.393 0.00 0 G -ATOM 19948 C CD2 . LEU G . 109 ? 6.775 -36.329 -62.027 0.00 0 G -ATOM 19949 N N . GLU G . 110 ? 7.826 -37.601 -65.515 0.00 0 G -ATOM 19950 C CA . GLU G . 110 ? 6.582 -37.817 -66.248 0.00 0 G -ATOM 19951 C C . GLU G . 110 ? 5.804 -39.044 -65.730 0.00 0 G -ATOM 19952 O O . GLU G . 110 ? 6.347 -39.888 -64.995 0.00 0 G -ATOM 19953 C CB . GLU G . 110 ? 6.862 -37.908 -67.755 0.00 0 G -ATOM 19954 C CG . GLU G . 110 ? 8.174 -38.592 -68.119 0.00 0 G -ATOM 19955 C CD . GLU G . 110 ? 8.824 -38.009 -69.366 0.00 0 G -ATOM 19956 O OE1 . GLU G . 110 ? 8.297 -37.020 -69.935 -3.21 0 G -ATOM 19957 O OE2 . GLU G . 110 ? 9.873 -38.546 -69.776 -2.14 0 G -ATOM 19958 N N . LEU G . 111 ? 4.532 -39.135 -66.114 0.00 0 G -ATOM 19959 C CA . LEU G . 111 ? 3.659 -40.189 -65.612 0.00 0 G -ATOM 19960 C C . LEU G . 111 ? 3.772 -41.499 -66.393 0.00 0 G -ATOM 19961 O O . LEU G . 111 ? 3.984 -41.489 -67.604 0.00 0 G -ATOM 19962 C CB . LEU G . 111 ? 2.211 -39.703 -65.590 0.00 0 G -ATOM 19963 C CG . LEU G . 111 ? 1.962 -38.364 -64.889 0.00 0 G -ATOM 19964 C CD1 . LEU G . 111 ? 0.530 -37.895 -65.140 0.00 0 G -ATOM 19965 C CD2 . LEU G . 111 ? 2.294 -38.427 -63.400 0.00 0 G -ATOM 19966 N N . LYS G . 112 ? 3.638 -42.621 -65.691 0.00 0 G -ATOM 19967 C CA . LYS G . 112 ? 3.629 -43.936 -66.326 0.00 0 G -ATOM 19968 C C . LYS G . 112 ? 2.210 -44.315 -66.740 0.00 0 G -ATOM 19969 O O . LYS G . 112 ? 1.231 -43.758 -66.231 -3.21 0 G -ATOM 19970 C CB . LYS G . 112 ? 4.227 -44.993 -65.402 0.00 0 G -ATOM 19971 C CG . LYS G . 112 ? 4.854 -46.181 -66.113 0.00 0 G -ATOM 19972 C CD . LYS G . 112 ? 5.400 -47.157 -65.087 0.00 0 G -ATOM 19973 C CE . LYS G . 112 ? 6.627 -47.871 -65.613 0.00 0 G -ATOM 19974 N NZ . LYS G . 112 ? 7.682 -47.846 -64.563 -1.01 0 G -ATOM 19975 N N . ARG G . 113 ? 2.108 -45.278 -67.652 -1.09 0 G -ATOM 19976 C CA . ARG G . 113 ? 0.880 -45.518 -68.401 0.00 0 G -ATOM 19977 C C . ARG G . 113 ? 0.964 -46.851 -69.142 0.00 0 G -ATOM 19978 O O . ARG G . 113 ? 2.026 -47.483 -69.182 -1.88 0 G -ATOM 19979 C CB . ARG G . 113 ? 0.697 -44.379 -69.409 0.00 0 G -ATOM 19980 C CG . ARG G . 113 ? -0.618 -44.367 -70.152 0.00 0 G -ATOM 19981 C CD . ARG G . 113 ? -0.402 -43.844 -71.557 0.00 0 G -ATOM 19982 N NE . ARG G . 113 ? -1.660 -43.681 -72.279 0.00 0 G -ATOM 19983 C CZ . ARG G . 113 ? -2.323 -44.672 -72.860 0.00 0 G -ATOM 19984 N NH1 . ARG G . 113 ? -1.863 -45.916 -72.798 -1.09 0 G -ATOM 19985 N NH2 . ARG G . 113 ? -3.456 -44.415 -73.499 0.00 0 G -ATOM 19986 N N . ALA G . 114 ? -0.159 -47.273 -69.723 -1.09 0 G -ATOM 19987 C CA . ALA G . 114 ? -0.208 -48.445 -70.601 0.00 0 G -ATOM 19988 C C . ALA G . 114 ? 0.528 -48.144 -71.901 0.00 0 G -ATOM 19989 O O . ALA G . 114 ? 0.343 -47.074 -72.490 0.00 0 G -ATOM 19990 C CB . ALA G . 114 ? -1.651 -48.830 -70.892 0.00 0 G -ATOM 19991 N N . ASP G . 115 ? 1.371 -49.079 -72.334 0.00 0 G -ATOM 19992 C CA . ASP G . 115 ? 2.055 -48.961 -73.619 0.00 0 G -ATOM 19993 C C . ASP G . 115 ? 0.998 -48.775 -74.704 0.00 0 G -ATOM 19994 O O . ASP G . 115 ? -0.086 -49.352 -74.623 0.00 0 G -ATOM 19995 C CB . ASP G . 115 ? 2.924 -50.197 -73.906 0.00 0 G -ATOM 19996 C CG . ASP G . 115 ? 4.140 -50.308 -72.980 0.00 0 G -ATOM 19997 O OD1 . ASP G . 115 ? 4.362 -49.419 -72.125 -5.09 0 G -ATOM 19998 O OD2 . ASP G . 115 ? 4.890 -51.300 -73.107 -4.69 0 G -ATOM 19999 N N . ALA G . 116 ? 1.300 -47.932 -75.686 0.00 0 G -ATOM 20000 C CA . ALA G . 116 ? 0.380 -47.651 -76.778 0.00 0 G -ATOM 20001 C C . ALA G . 116 ? 1.169 -47.502 -78.061 0.00 0 G -ATOM 20002 O O . ALA G . 116 ? 2.292 -46.999 -78.054 0.00 0 G -ATOM 20003 C CB . ALA G . 116 ? -0.420 -46.392 -76.500 0.00 0 G -ATOM 20004 N N . ALA G . 117 ? 0.571 -47.948 -79.160 0.00 0 G -ATOM 20005 C CA . ALA G . 117 ? 1.201 -47.916 -80.464 0.00 0 G -ATOM 20006 C C . ALA G . 117 ? 0.839 -46.642 -81.233 0.00 0 G -ATOM 20007 O O . ALA G . 117 ? -0.316 -46.200 -81.222 -2.14 0 G -ATOM 20008 C CB . ALA G . 117 ? 0.811 -49.151 -81.260 0.00 0 G -ATOM 20009 N N . PRO G . 118 ? 1.833 -46.044 -81.905 0.00 0 G -ATOM 20010 C CA . PRO G . 118 ? 1.600 -44.859 -82.716 0.00 0 G -ATOM 20011 C C . PRO G . 118 ? 0.632 -45.103 -83.851 0.00 0 G -ATOM 20012 O O . PRO G . 118 ? 0.560 -46.209 -84.374 -1.48 0 G -ATOM 20013 C CB . PRO G . 118 ? 2.982 -44.543 -83.296 0.00 0 G -ATOM 20014 C CG . PRO G . 118 ? 3.811 -45.757 -83.045 0.00 0 G -ATOM 20015 C CD . PRO G . 118 ? 3.266 -46.358 -81.796 0.00 0 G -ATOM 20016 N N . THR G . 119 ? -0.105 -44.057 -84.205 0.00 0 G -ATOM 20017 C CA . THR G . 119 ? -0.931 -44.015 -85.401 0.00 0 G -ATOM 20018 C C . THR G . 119 ? -0.187 -43.200 -86.472 0.00 0 G -ATOM 20019 O O . THR G . 119 ? -0.213 -41.957 -86.475 0.00 0 G -ATOM 20020 C CB . THR G . 119 ? -2.267 -43.338 -85.091 0.00 0 G -ATOM 20021 O OG1 . THR G . 119 ? -2.756 -43.823 -83.835 -6.43 0 G -ATOM 20022 C CG2 . THR G . 119 ? -3.283 -43.586 -86.208 0.00 0 G -ATOM 20023 N N . VAL G . 120 ? 0.475 -43.916 -87.378 -2.19 0 G -ATOM 20024 C CA . VAL G . 120 ? 1.378 -43.317 -88.344 0.00 0 G -ATOM 20025 C C . VAL G . 120 ? 0.639 -42.950 -89.626 0.00 0 G -ATOM 20026 O O . VAL G . 120 ? -0.133 -43.749 -90.147 0.00 0 G -ATOM 20027 C CB . VAL G . 120 ? 2.544 -44.270 -88.628 0.00 0 G -ATOM 20028 C CG1 . VAL G . 120 ? 3.534 -43.659 -89.606 0.00 0 G -ATOM 20029 C CG2 . VAL G . 120 ? 3.235 -44.647 -87.324 0.00 0 G -ATOM 20030 N N . SER G . 121 ? 0.869 -41.732 -90.118 0.00 0 G -ATOM 20031 C CA . SER G . 121 ? 0.231 -41.231 -91.338 0.00 0 G -ATOM 20032 C C . SER G . 121 ? 1.254 -40.442 -92.128 0.00 0 G -ATOM 20033 O O . SER G . 121 ? 2.116 -39.783 -91.537 0.00 0 G -ATOM 20034 C CB . SER G . 121 ? -0.928 -40.312 -90.990 0.00 0 G -ATOM 20035 O OG . SER G . 121 ? -1.530 -40.714 -89.778 -1.07 0 G -ATOM 20036 N N . ILE G . 122 ? 1.164 -40.512 -93.456 -0.42 0 G -ATOM 20037 C CA . ILE G . 122 ? 2.164 -39.893 -94.323 0.00 0 G -ATOM 20038 C C . ILE G . 122 ? 1.477 -39.051 -95.377 0.00 0 G -ATOM 20039 O O . ILE G . 122 ? 0.489 -39.462 -95.960 -1.07 0 G -ATOM 20040 C CB . ILE G . 122 ? 3.112 -40.937 -94.968 0.00 0 G -ATOM 20041 C CG1 . ILE G . 122 ? 4.407 -40.266 -95.447 0.00 0 G -ATOM 20042 C CG2 . ILE G . 122 ? 2.418 -41.699 -96.091 0.00 0 G -ATOM 20043 C CD1 . ILE G . 122 ? 5.494 -41.226 -95.892 0.00 0 G -ATOM 20044 N N . PHE G . 123 ? 2.004 -37.865 -95.619 0.00 0 G -ATOM 20045 C CA . PHE G . 123 ? 1.356 -36.940 -96.524 0.00 0 G -ATOM 20046 C C . PHE G . 123 ? 2.343 -36.497 -97.588 0.00 0 G -ATOM 20047 O O . PHE G . 123 ? 3.511 -36.228 -97.283 0.00 0 G -ATOM 20048 C CB . PHE G . 123 ? 0.809 -35.732 -95.757 0.00 0 G -ATOM 20049 C CG . PHE G . 123 ? -0.145 -36.095 -94.652 0.00 0 G -ATOM 20050 C CD1 . PHE G . 123 ? 0.327 -36.564 -93.425 0.00 0 G -ATOM 20051 C CD2 . PHE G . 123 ? -1.519 -35.964 -94.837 0.00 0 G -ATOM 20052 C CE1 . PHE G . 123 ? -0.554 -36.908 -92.415 0.00 0 G -ATOM 20053 C CE2 . PHE G . 123 ? -2.409 -36.297 -93.824 0.00 0 G -ATOM 20054 C CZ . PHE G . 123 ? -1.924 -36.767 -92.611 0.00 0 G -ATOM 20055 N N . PRO G . 124 ? 1.883 -36.441 -98.847 0.00 0 G -ATOM 20056 C CA . PRO G . 124 ? 2.695 -35.974 -99.958 0.00 0 G -ATOM 20057 C C . PRO G . 124 ? 2.868 -34.464 -99.950 0.00 0 G -ATOM 20058 O O . PRO G . 124 ? 2.055 -33.761 -99.348 0.00 0 G -ATOM 20059 C CB . PRO G . 124 ? 1.862 -36.369-101.172 0.00 0 G -ATOM 20060 C CG . PRO G . 124 ? 0.461 -36.363-100.680 0.00 0 G -ATOM 20061 C CD . PRO G . 124 ? 0.581 -36.947 -99.308 0.00 0 G -ATOM 20062 N N . PRO G . 125 ? 3.920 -33.962-100.622 0.00 0 G -ATOM 20063 C CA . PRO G . 125 ? 3.997 -32.527-100.869 0.00 0 G -ATOM 20064 C C . PRO G . 125 ? 2.744 -32.072-101.588 0.00 0 G -ATOM 20065 O O . PRO G . 125 ? 2.167 -32.832-102.359 -1.88 0 G -ATOM 20066 C CB . PRO G . 125 ? 5.206 -32.394-101.802 0.00 0 G -ATOM 20067 C CG . PRO G . 125 ? 6.065 -33.568-101.474 0.00 0 G -ATOM 20068 C CD . PRO G . 125 ? 5.117 -34.676-101.112 0.00 0 G -ATOM 20069 N N . SER G . 126 ? 2.318 -30.848-101.315 0.00 0 G -ATOM 20070 C CA . SER G . 126 ? 1.171 -30.278-101.996 0.00 0 G -ATOM 20071 C C . SER G . 126 ? 1.602 -29.636-103.309 0.00 0 G -ATOM 20072 O O . SER G . 126 ? 2.790 -29.365-103.521 0.00 0 G -ATOM 20073 C CB . SER G . 126 ? 0.480 -29.252-101.101 0.00 0 G -ATOM 20074 O OG . SER G . 126 ? 1.429 -28.337-100.587 0.00 0 G -ATOM 20075 N N . SER G . 127 ? 0.622 -29.422-104.185 0.00 0 G -ATOM 20076 C CA . SER G . 127 ? 0.806 -28.712-105.452 0.00 0 G -ATOM 20077 C C . SER G . 127 ? 1.323 -27.309-105.174 0.00 0 G -ATOM 20078 O O . SER G . 127 ? 2.300 -26.865-105.776 0.00 0 G -ATOM 20079 C CB . SER G . 127 ? -0.529 -28.639-106.198 0.00 0 G -ATOM 20080 O OG . SER G . 127 ? -1.578 -28.278-105.309 0.00 0 G -ATOM 20081 N N . GLU G . 128 ? 0.636 -26.632-104.255 0.00 0 G -ATOM 20082 C CA . GLU G . 128 ? 1.068 -25.372-103.654 0.00 0 G -ATOM 20083 C C . GLU G . 128 ? 2.583 -25.309-103.433 0.00 0 G -ATOM 20084 O O . GLU G . 128 ? 3.250 -24.416-103.956 -2.28 0 G -ATOM 20085 C CB . GLU G . 128 ? 0.348 -25.185-102.312 0.00 0 G -ATOM 20086 C CG . GLU G . 128 ? -1.014 -24.526-102.401 0.00 0 G -ATOM 20087 C CD . GLU G . 128 ? -0.952 -23.043-102.090 0.00 0 G -ATOM 20088 O OE1 . GLU G . 128 ? -1.383 -22.239-102.947 -3.35 0 G -ATOM 20089 O OE2 . GLU G . 128 ? -0.468 -22.681-100.991 -2.28 0 G -ATOM 20090 N N . GLN G . 129 ? 3.111 -26.262-102.667 0.00 0 G -ATOM 20091 C CA . GLN G . 129 ? 4.530 -26.295-102.334 0.00 0 G -ATOM 20092 C C . GLN G . 129 ? 5.415 -26.607-103.530 0.00 0 G -ATOM 20093 O O . GLN G . 129 ? 6.530 -26.092-103.627 0.00 0 G -ATOM 20094 C CB . GLN G . 129 ? 4.804 -27.297-101.216 0.00 0 G -ATOM 20095 C CG . GLN G . 129 ? 6.240 -27.263-100.703 0.00 0 G -ATOM 20096 C CD . GLN G . 129 ? 6.492 -28.224 -99.559 0.00 0 G -ATOM 20097 O OE1 . GLN G . 129 ? 7.562 -28.192 -98.947 -2.14 0 G -ATOM 20098 N NE2 . GLN G . 129 ? 5.503 -29.082 -99.254 0.00 0 G -ATOM 20099 N N . LEU G . 130 ? 4.932 -27.451-104.435 0.00 0 G -ATOM 20100 C CA . LEU G . 130 ? 5.713 -27.800-105.627 0.00 0 G -ATOM 20101 C C . LEU G . 130 ? 5.929 -26.585-106.536 0.00 0 G -ATOM 20102 O O . LEU G . 130 ? 7.024 -26.389-107.063 0.00 0 G -ATOM 20103 C CB . LEU G . 130 ? 5.084 -28.975-106.387 0.00 0 G -ATOM 20104 C CG . LEU G . 130 ? 5.062 -30.314-105.641 0.00 0 G -ATOM 20105 C CD1 . LEU G . 130 ? 4.098 -31.266-106.321 0.00 0 G -ATOM 20106 C CD2 . LEU G . 130 ? 6.450 -30.935-105.506 0.00 0 G -ATOM 20107 N N . THR G . 131 ? 4.889 -25.765-106.683 -1.09 0 G -ATOM 20108 C CA . THR G . 131 ? 4.973 -24.503-107.413 0.00 0 G -ATOM 20109 C C . THR G . 131 ? 6.152 -23.650-106.940 0.00 0 G -ATOM 20110 O O . THR G . 131 ? 6.883 -23.095-107.760 0.00 0 G -ATOM 20111 C CB . THR G . 131 ? 3.652 -23.715-107.294 0.00 0 G -ATOM 20112 O OG1 . THR G . 131 ? 2.605 -24.472-107.908 -0.81 0 G -ATOM 20113 C CG2 . THR G . 131 ? 3.744 -22.344-107.968 0.00 0 G -ATOM 20114 N N . SER G . 132 ? 6.345 -23.572-105.624 0.00 0 G -ATOM 20115 C CA . SER G . 132 ? 7.387 -22.725-105.041 0.00 0 G -ATOM 20116 C C . SER G . 132 ? 8.795 -23.273-105.255 0.00 0 G -ATOM 20117 O O . SER G . 132 ? 9.772 -22.536-105.140 0.00 0 G -ATOM 20118 C CB . SER G . 132 ? 7.130 -22.487-103.550 0.00 0 G -ATOM 20119 O OG . SER G . 132 ? 7.495 -23.613-102.775 0.00 0 G -ATOM 20120 N N . GLY G . 133 ? 8.900 -24.563-105.556 0.00 0 G -ATOM 20121 C CA . GLY G . 133 ? 10.195 -25.155-105.865 0.00 0 G -ATOM 20122 C C . GLY G . 133 ? 10.701 -26.156-104.849 0.00 0 G -ATOM 20123 O O . GLY G . 133 ? 11.776 -26.729-105.039 -1.88 0 G -ATOM 20124 N N . GLY G . 134 ? 9.932 -26.380-103.781 0.00 0 G -ATOM 20125 C CA . GLY G . 134 ? 10.315 -27.344-102.744 0.00 0 G -ATOM 20126 C C . GLY G . 134 ? 9.388 -28.541-102.601 0.00 0 G -ATOM 20127 O O . GLY G . 134 ? 8.260 -28.534-103.114 0.00 0 G -ATOM 20128 N N . ALA G . 135 ? 9.860 -29.570-101.897 0.00 0 G -ATOM 20129 C CA . ALA G . 135 ? 9.043 -30.757-101.637 0.00 0 G -ATOM 20130 C C . ALA G . 135 ? 9.175 -31.327-100.218 0.00 0 G -ATOM 20131 O O . ALA G . 135 ? 10.244 -31.832 -99.825 0.00 0 G -ATOM 20132 C CB . ALA G . 135 ? 9.348 -31.830-102.667 0.00 0 G -ATOM 20133 N N . SER G . 136 ? 8.085 -31.268 -99.455 0.00 0 G -ATOM 20134 C CA . SER G . 136 ? 8.093 -31.837 -98.098 0.00 0 G -ATOM 20135 C C . SER G . 136 ? 7.116 -32.992 -97.900 0.00 0 G -ATOM 20136 O O . SER G . 136 ? 5.921 -32.884 -98.207 0.00 0 G -ATOM 20137 C CB . SER G . 136 ? 7.884 -30.761 -97.028 0.00 0 G -ATOM 20138 O OG . SER G . 136 ? 9.062 -29.993 -96.861 0.00 0 G -ATOM 20139 N N . VAL G . 137 ? 7.653 -34.099 -97.390 0.00 0 G -ATOM 20140 C CA . VAL G . 137 ? 6.864 -35.279 -97.065 0.00 0 G -ATOM 20141 C C . VAL G . 137 ? 6.726 -35.331 -95.548 0.00 0 G -ATOM 20142 O O . VAL G . 137 ? 7.730 -35.417 -94.831 0.00 0 G -ATOM 20143 C CB . VAL G . 137 ? 7.541 -36.565 -97.586 0.00 0 G -ATOM 20144 C CG1 . VAL G . 137 ? 6.595 -37.757 -97.491 0.00 0 G -ATOM 20145 C CG2 . VAL G . 137 ? 8.006 -36.372 -99.020 0.00 0 G -ATOM 20146 N N . VAL G . 138 ? 5.488 -35.264 -95.061 0.00 0 G -ATOM 20147 C CA . VAL G . 138 ? 5.235 -35.188 -93.621 0.00 0 G -ATOM 20148 C C . VAL G . 138 ? 4.727 -36.515 -93.082 0.00 0 G -ATOM 20149 O O . VAL G . 138 ? 3.849 -37.139 -93.682 0.00 0 G -ATOM 20150 C CB . VAL G . 138 ? 4.230 -34.066 -93.270 0.00 0 G -ATOM 20151 C CG1 . VAL G . 138 ? 4.063 -33.937 -91.762 0.00 0 G -ATOM 20152 C CG2 . VAL G . 138 ? 4.689 -32.743 -93.858 0.00 0 G -ATOM 20153 N N . CYS G . 139 ? 5.280 -36.927 -91.942 0.00 0 G -ATOM 20154 C CA . CYS G . 139 ? 4.902 -38.172 -91.271 0.00 0 G -ATOM 20155 C C . CYS G . 139 ? 4.565 -37.912 -89.795 0.00 0 G -ATOM 20156 O O . CYS G . 139 ? 5.465 -37.712 -88.991 0.00 0 G -ATOM 20157 C CB . CYS G . 139 ? 6.062 -39.159 -91.400 0.00 0 G -ATOM 20158 S SG . CYS G . 139 ? 5.802 -40.855 -90.835 0.00 0 G -ATOM 20159 N N . PHE G . 140 ? 3.278 -37.894 -89.440 0.00 0 G -ATOM 20160 C CA . PHE G . 140 ? 2.864 -37.814 -88.020 0.00 0 G -ATOM 20161 C C . PHE G . 140 ? 2.824 -39.194 -87.344 0.00 0 G -ATOM 20162 O O . PHE G . 140 ? 2.250 -40.128 -87.902 0.00 0 G -ATOM 20163 C CB . PHE G . 140 ? 1.470 -37.204 -87.879 0.00 0 G -ATOM 20164 C CG . PHE G . 140 ? 1.333 -35.827 -88.448 0.00 0 G -ATOM 20165 C CD1 . PHE G . 140 ? 2.005 -34.751 -87.885 0.00 0 G -ATOM 20166 C CD2 . PHE G . 140 ? 0.485 -35.597 -89.522 0.00 0 G -ATOM 20167 C CE1 . PHE G . 140 ? 1.864 -33.474 -88.409 0.00 0 G -ATOM 20168 C CE2 . PHE G . 140 ? 0.335 -34.322 -90.055 0.00 0 G -ATOM 20169 C CZ . PHE G . 140 ? 1.028 -33.259 -89.500 0.00 0 G -ATOM 20170 N N . LEU G . 141 ? 3.432 -39.314 -86.159 0.00 0 G -ATOM 20171 C CA . LEU G . 141 ? 3.248 -40.476 -85.261 0.00 0 G -ATOM 20172 C C . LEU G . 141 ? 2.568 -39.999 -83.951 0.00 0 G -ATOM 20173 O O . LEU G . 141 ? 3.153 -39.228 -83.186 0.00 0 G -ATOM 20174 C CB . LEU G . 141 ? 4.587 -41.155 -84.949 0.00 0 G -ATOM 20175 C CG . LEU G . 141 ? 5.748 -41.198 -85.955 0.00 0 G -ATOM 20176 C CD1 . LEU G . 141 ? 6.855 -42.113 -85.471 0.00 0 G -ATOM 20177 C CD2 . LEU G . 141 ? 5.325 -41.667 -87.328 0.00 0 G -ATOM 20178 N N . ASN G . 142 ? 1.354 -40.472 -83.669 0.00 0 G -ATOM 20179 C CA . ASN G . 142 ? 0.476 -39.702 -82.778 0.00 0 G -ATOM 20180 C C . ASN G . 142 ? 0.311 -39.934 -81.270 0.00 0 G -ATOM 20181 O O . ASN G . 142 ? 0.593 -39.033 -80.484 0.00 0 G -ATOM 20182 C CB . ASN G . 142 ? -0.863 -39.400 -83.451 0.00 0 G -ATOM 20183 C CG . ASN G . 142 ? -0.759 -38.222 -84.397 0.00 0 G -ATOM 20184 O OD1 . ASN G . 142 ? 0.307 -37.608 -84.510 0.00 0 G -ATOM 20185 N ND2 . ASN G . 142 ? -1.850 -37.904 -85.084 -2.19 0 G -ATOM 20186 N N . ASN G . 143 ? -0.181 -41.084 -80.841 0.00 0 G -ATOM 20187 C CA . ASN G . 143 ? -0.490 -41.192 -79.420 0.00 0 G -ATOM 20188 C C . ASN G . 143 ? 0.114 -42.443 -78.813 0.00 0 G -ATOM 20189 O O . ASN G . 143 ? -0.517 -43.494 -78.771 -2.14 0 G -ATOM 20190 C CB . ASN G . 143 ? -2.006 -41.126 -79.164 0.00 0 G -ATOM 20191 C CG . ASN G . 143 ? -2.744 -40.194 -80.128 0.00 0 G -ATOM 20192 O OD1 . ASN G . 143 ? -2.621 -38.970 -80.064 -2.55 0 G -ATOM 20193 N ND2 . ASN G . 143 ? -3.543 -40.781 -81.011 -3.45 0 G -ATOM 20194 N N . PHE G . 144 ? 1.338 -42.334 -78.326 0.00 0 G -ATOM 20195 C CA . PHE G . 144 ? 2.047 -43.524 -77.891 0.00 0 G -ATOM 20196 C C . PHE G . 144 ? 2.766 -43.376 -76.555 0.00 0 G -ATOM 20197 O O . PHE G . 144 ? 3.023 -42.266 -76.098 0.00 0 G -ATOM 20198 C CB . PHE G . 144 ? 3.032 -43.966 -78.979 0.00 0 G -ATOM 20199 C CG . PHE G . 144 ? 3.882 -42.851 -79.522 0.00 0 G -ATOM 20200 C CD1 . PHE G . 144 ? 5.164 -42.647 -79.041 0.00 0 G -ATOM 20201 C CD2 . PHE G . 144 ? 3.398 -42.009 -80.514 0.00 0 G -ATOM 20202 C CE1 . PHE G . 144 ? 5.953 -41.623 -79.534 0.00 0 G -ATOM 20203 C CE2 . PHE G . 144 ? 4.183 -40.981 -81.013 0.00 0 G -ATOM 20204 C CZ . PHE G . 144 ? 5.461 -40.789 -80.524 0.00 0 G -ATOM 20205 N N . TYR G . 145 ? 3.064 -44.513 -75.937 0.00 0 G -ATOM 20206 C CA . TYR G . 145 ? 3.870 -44.579 -74.730 0.00 0 G -ATOM 20207 C C . TYR G . 145 ? 4.636 -45.905 -74.828 0.00 0 G -ATOM 20208 O O . TYR G . 145 ? 4.072 -46.905 -75.288 0.00 0 G -ATOM 20209 C CB . TYR G . 145 ? 2.992 -44.505 -73.453 0.00 0 G -ATOM 20210 C CG . TYR G . 145 ? 3.811 -44.511 -72.173 0.00 0 G -ATOM 20211 C CD1 . TYR G . 145 ? 4.215 -43.319 -71.565 0.00 0 G -ATOM 20212 C CD2 . TYR G . 145 ? 4.223 -45.712 -71.597 0.00 0 G -ATOM 20213 C CE1 . TYR G . 145 ? 5.002 -43.327 -70.421 0.00 0 G -ATOM 20214 C CE2 . TYR G . 145 ? 5.010 -45.728 -70.459 0.00 0 G -ATOM 20215 C CZ . TYR G . 145 ? 5.393 -44.537 -69.875 0.00 0 G -ATOM 20216 O OH . TYR G . 145 ? 6.167 -44.581 -68.742 -2.14 0 G -ATOM 20217 N N . PRO G . 146 ? 5.928 -45.924 -74.438 0.00 0 G -ATOM 20218 C CA . PRO G . 146 ? 6.830 -44.883 -73.906 0.00 0 G -ATOM 20219 C C . PRO G . 146 ? 7.137 -43.711 -74.858 0.00 0 G -ATOM 20220 O O . PRO G . 146 ? 6.822 -43.778 -76.055 0.00 0 G -ATOM 20221 C CB . PRO G . 146 ? 8.132 -45.651 -73.611 0.00 0 G -ATOM 20222 C CG . PRO G . 146 ? 7.765 -47.089 -73.611 0.00 0 G -ATOM 20223 C CD . PRO G . 146 ? 6.613 -47.224 -74.555 0.00 0 G -ATOM 20224 N N . LYS G . 147 ? 7.746 -42.654 -74.301 -2.19 0 G -ATOM 20225 C CA . LYS G . 147 ? 8.225 -41.473 -75.042 0.00 0 G -ATOM 20226 C C . LYS G . 147 ? 9.479 -41.862 -75.794 0.00 0 G -ATOM 20227 O O . LYS G . 147 ? 10.548 -41.297 -75.578 -2.28 0 G -ATOM 20228 C CB . LYS G . 147 ? 8.579 -40.338 -74.067 0.00 0 G -ATOM 20229 C CG . LYS G . 147 ? 9.899 -40.509 -73.290 0.00 0 G -ATOM 20230 C CD . LYS G . 147 ? 10.311 -39.265 -72.506 0.00 0 G -ATOM 20231 C CE . LYS G . 147 ? 10.562 -38.044 -73.395 0.00 0 G -ATOM 20232 N NZ . LYS G . 147 ? 10.531 -36.745 -72.654 0.00 0 G -ATOM 20233 N N . ASP G . 148 ? 9.370 -42.836 -76.675 0.00 0 G -ATOM 20234 C CA . ASP G . 148 ? 10.550 -43.602 -76.966 0.00 0 G -ATOM 20235 C C . ASP G . 148 ? 10.451 -44.280 -78.302 0.00 0 G -ATOM 20236 O O . ASP G . 148 ? 10.518 -45.504 -78.399 -5.76 0 G -ATOM 20237 C CB . ASP G . 148 ? 10.699 -44.643 -75.869 0.00 0 G -ATOM 20238 C CG . ASP G . 148 ? 12.071 -44.687 -75.312 0.00 0 G -ATOM 20239 O OD1 . ASP G . 148 ? 12.995 -44.244 -76.018 -4.69 0 G -ATOM 20240 O OD2 . ASP G . 148 ? 12.221 -45.165 -74.170 -0.54 0 G -ATOM 20241 N N . ILE G . 149 ? 10.283 -43.465 -79.333 0.00 0 G -ATOM 20242 C CA . ILE G . 149 ? 10.109 -43.944 -80.691 0.00 0 G -ATOM 20243 C C . ILE G . 149 ? 11.378 -43.698 -81.519 0.00 0 G -ATOM 20244 O O . ILE G . 149 ? 12.335 -43.078 -81.041 -1.62 0 G -ATOM 20245 C CB . ILE G . 149 ? 8.888 -43.257 -81.315 0.00 0 G -ATOM 20246 C CG1 . ILE G . 149 ? 8.297 -44.108 -82.438 0.00 0 G -ATOM 20247 C CG2 . ILE G . 149 ? 9.236 -41.836 -81.741 0.00 0 G -ATOM 20248 C CD1 . ILE G . 149 ? 6.798 -43.952 -82.553 0.00 0 G -ATOM 20249 N N . ASN G . 150 ? 11.389 -44.197 -82.749 0.00 0 G -ATOM 20250 C CA . ASN G . 150 ? 12.544 -44.043 -83.627 0.00 0 G -ATOM 20251 C C . ASN G . 150 ? 12.226 -44.197 -85.128 0.00 0 G -ATOM 20252 O O . ASN G . 150 ? 11.855 -45.281 -85.584 0.00 0 G -ATOM 20253 C CB . ASN G . 150 ? 13.648 -45.010 -83.207 0.00 0 G -ATOM 20254 C CG . ASN G . 150 ? 14.776 -45.038 -84.189 0.00 0 G -ATOM 20255 O OD1 . ASN G . 150 ? 15.532 -44.077 -84.306 0.00 0 G -ATOM 20256 N ND2 . ASN G . 150 ? 14.880 -46.127 -84.934 -3.45 0 G -ATOM 20257 N N . VAL G . 151 ? 12.398 -43.120 -85.892 -1.09 0 G -ATOM 20258 C CA . VAL G . 151 ? 12.034 -43.120 -87.318 0.00 0 G -ATOM 20259 C C . VAL G . 151 ? 13.211 -43.233 -88.292 0.00 0 G -ATOM 20260 O O . VAL G . 151 ? 14.183 -42.471 -88.199 -0.54 0 G -ATOM 20261 C CB . VAL G . 151 ? 11.228 -41.876 -87.693 0.00 0 G -ATOM 20262 C CG1 . VAL G . 151 ? 10.556 -42.075 -89.036 0.00 0 G -ATOM 20263 C CG2 . VAL G . 151 ? 10.195 -41.581 -86.625 0.00 0 G -ATOM 20264 N N . LYS G . 152 ? 13.106 -44.192 -89.217 0.00 0 G -ATOM 20265 C CA . LYS G . 152 ? 13.952 -44.253 -90.405 0.00 0 G -ATOM 20266 C C . LYS G . 152 ? 13.134 -43.688 -91.537 0.00 0 G -ATOM 20267 O O . LYS G . 152 ? 11.919 -43.836 -91.545 0.00 0 G -ATOM 20268 C CB . LYS G . 152 ? 14.292 -45.693 -90.769 0.00 0 G -ATOM 20269 C CG . LYS G . 152 ? 15.429 -46.336 -89.997 0.00 0 G -ATOM 20270 C CD . LYS G . 152 ? 15.841 -47.641 -90.674 0.00 0 G -ATOM 20271 C CE . LYS G . 152 ? 16.404 -48.658 -89.686 0.00 0 G -ATOM 20272 N NZ . LYS G . 152 ? 17.715 -48.266 -89.090 -5.21 0 G -ATOM 20273 N N . TRP G . 153 ? 13.785 -43.020 -92.480 -1.09 0 G -ATOM 20274 C CA . TRP G . 153 ? 13.156 -42.683 -93.757 0.00 0 G -ATOM 20275 C C . TRP G . 153 ? 13.710 -43.557 -94.844 0.00 0 G -ATOM 20276 O O . TRP G . 153 ? 14.885 -43.936 -94.806 0.00 0 G -ATOM 20277 C CB . TRP G . 153 ? 13.384 -41.227 -94.100 0.00 0 G -ATOM 20278 C CG . TRP G . 153 ? 12.346 -40.307 -93.515 0.00 0 G -ATOM 20279 C CD1 . TRP G . 153 ? 12.422 -39.584 -92.328 0.00 0 G -ATOM 20280 C CD2 . TRP G . 153 ? 11.030 -39.975 -94.078 0.00 0 G -ATOM 20281 N NE1 . TRP G . 153 ? 11.289 -38.837 -92.132 0.00 0 G -ATOM 20282 C CE2 . TRP G . 153 ? 10.407 -39.032 -93.136 0.00 0 G -ATOM 20283 C CE3 . TRP G . 153 ? 10.328 -40.353 -95.219 0.00 0 G -ATOM 20284 C CZ2 . TRP G . 153 ? 9.140 -38.514 -93.346 0.00 0 G -ATOM 20285 C CZ3 . TRP G . 153 ? 9.051 -39.813 -95.422 0.00 0 G -ATOM 20286 C CH2 . TRP G . 153 ? 8.476 -38.915 -94.506 0.00 0 G -ATOM 20287 N N . LYS G . 154 ? 12.872 -43.908 -95.814 0.00 0 G -ATOM 20288 C CA . LYS G . 154 ? 13.308 -44.705 -96.961 0.00 0 G -ATOM 20289 C C . LYS G . 154 ? 12.772 -44.115 -98.245 0.00 0 G -ATOM 20290 O O . LYS G . 154 ? 11.601 -43.701 -98.312 0.00 0 G -ATOM 20291 C CB . LYS G . 154 ? 12.859 -46.159 -96.844 0.00 0 G -ATOM 20292 C CG . LYS G . 154 ? 13.780 -47.029 -96.013 0.00 0 G -ATOM 20293 C CD . LYS G . 154 ? 13.210 -48.429 -95.888 0.00 0 G -ATOM 20294 C CE . LYS G . 154 ? 14.179 -49.361 -95.179 0.00 0 G -ATOM 20295 N NZ . LYS G . 154 ? 13.654 -50.757 -95.142 0.00 0 G -ATOM 20296 N N . ILE G . 155 ? 13.644 -44.052 -99.250 0.00 0 G -ATOM 20297 C CA . ILE G . 155 ? 13.250 -43.666-100.595 0.00 0 G -ATOM 20298 C C . ILE G . 155 ? 13.622 -44.780-101.555 0.00 0 G -ATOM 20299 O O . ILE G . 155 ? 14.744 -45.280-101.512 -1.07 0 G -ATOM 20300 C CB . ILE G . 155 ? 13.918 -42.362-101.050 0.00 0 G -ATOM 20301 C CG1 . ILE G . 155 ? 13.556 -41.220-100.100 0.00 0 G -ATOM 20302 C CG2 . ILE G . 155 ? 13.503 -42.038-102.487 0.00 0 G -ATOM 20303 C CD1 . ILE G . 155 ? 14.313 -39.934-100.367 0.00 0 G -ATOM 20304 N N . ASP G . 156 ? 12.679 -45.155-102.417 0.00 0 G -ATOM 20305 C CA . ASP G . 156 ? 12.852 -46.263-103.363 0.00 0 G -ATOM 20306 C C . ASP G . 156 ? 13.591 -47.464-102.737 0.00 0 G -ATOM 20307 O O . ASP G . 156 ? 14.560 -47.983-103.300 -1.07 0 G -ATOM 20308 C CB . ASP G . 156 ? 13.542 -45.777-104.650 0.00 0 G -ATOM 20309 C CG . ASP G . 156 ? 12.682 -44.796-105.460 0.00 0 G -ATOM 20310 O OD1 . ASP G . 156 ? 11.427 -44.844-105.385 0.00 0 G -ATOM 20311 O OD2 . ASP G . 156 ? 13.277 -43.977-106.198 -4.02 0 G -ATOM 20312 N N . GLY G . 157 ? 13.140 -47.882-101.555 -1.51 0 G -ATOM 20313 C CA . GLY G . 157 ? 13.743 -49.014-100.848 0.00 0 G -ATOM 20314 C C . GLY G . 157 ? 14.931 -48.678 -99.961 0.00 0 G -ATOM 20315 O O . GLY G . 157 ? 15.248 -49.428 -99.035 -1.48 0 G -ATOM 20316 N N . SER G . 158 ? 15.583 -47.549-100.231 0.00 0 G -ATOM 20317 C CA . SER G . 158 ? 16.822 -47.185 -99.546 0.00 0 G -ATOM 20318 C C . SER G . 158 ? 16.640 -46.239 -98.359 0.00 0 G -ATOM 20319 O O . SER G . 158 ? 15.927 -45.246 -98.440 0.00 0 G -ATOM 20320 C CB . SER G . 158 ? 17.806 -46.576-100.538 0.00 0 G -ATOM 20321 O OG . SER G . 158 ? 18.160 -47.515-101.536 -1.07 0 G -ATOM 20322 N N . GLU G . 159 ? 17.304 -46.566 -97.256 -3.70 0 G -ATOM 20323 C CA . GLU G . 159 ? 17.357 -45.700 -96.091 0.00 0 G -ATOM 20324 C C . GLU G . 159 ? 18.124 -44.428 -96.412 0.00 0 G -ATOM 20325 O O . GLU G . 159 ? 19.263 -44.473 -96.880 -1.48 0 G -ATOM 20326 C CB . GLU G . 159 ? 18.002 -46.419 -94.900 0.00 0 G -ATOM 20327 C CG . GLU G . 159 ? 18.445 -45.469 -93.791 0.00 0 G -ATOM 20328 C CD . GLU G . 159 ? 18.648 -46.133 -92.438 0.00 0 G -ATOM 20329 O OE1 . GLU G . 159 ? 18.835 -47.371 -92.384 -2.28 0 G -ATOM 20330 O OE2 . GLU G . 159 ? 18.618 -45.399 -91.424 -2.14 0 G -ATOM 20331 N N . ARG G . 160 ? 17.473 -43.299 -96.165 0.00 0 G -ATOM 20332 C CA . ARG G . 160 ? 18.103 -41.988 -96.247 0.00 0 G -ATOM 20333 C C . ARG G . 160 ? 17.961 -41.297 -94.901 0.00 0 G -ATOM 20334 O O . ARG G . 160 ? 17.195 -41.747 -94.046 -1.07 0 G -ATOM 20335 C CB . ARG G . 160 ? 17.436 -41.141 -97.333 0.00 0 G -ATOM 20336 C CG . ARG G . 160 ? 17.500 -41.750 -98.722 0.00 0 G -ATOM 20337 C CD . ARG G . 160 ? 18.930 -42.084 -99.109 0.00 0 G -ATOM 20338 N NE . ARG G . 160 ? 18.980 -43.021-100.226 -4.37 0 G -ATOM 20339 C CZ . ARG G . 160 ? 20.097 -43.574-100.679 0.00 0 G -ATOM 20340 N NH1 . ARG G . 160 ? 21.258 -43.282-100.106 -3.03 0 G -ATOM 20341 N NH2 . ARG G . 160 ? 20.057 -44.411-101.704 -1.26 0 G -ATOM 20342 N N . GLN G . 161 ? 18.689 -40.206 -94.708 -2.19 0 G -ATOM 20343 C CA . GLN G . 161 ? 18.571 -39.444 -93.468 0.00 0 G -ATOM 20344 C C . GLN G . 161 ? 19.016 -37.989 -93.578 0.00 0 G -ATOM 20345 O O . GLN G . 161 ? 19.471 -37.408 -92.598 0.00 0 G -ATOM 20346 C CB . GLN G . 161 ? 19.315 -40.158 -92.330 0.00 0 G -ATOM 20347 C CG . GLN G . 161 ? 20.775 -40.462 -92.601 0.00 0 G -ATOM 20348 C CD . GLN G . 161 ? 21.223 -41.731 -91.920 0.00 0 G -ATOM 20349 O OE1 . GLN G . 161 ? 20.675 -42.134 -90.892 0.00 0 G -ATOM 20350 N NE2 . GLN G . 161 ? 22.223 -42.378 -92.496 0.00 0 G -ATOM 20351 N N . ASN G . 162 ? 18.869 -37.395 -94.756 0.00 0 G -ATOM 20352 C CA . ASN G . 162 ? 19.380 -36.052 -94.959 0.00 0 G -ATOM 20353 C C . ASN G . 162 ? 18.413 -34.945 -94.552 0.00 0 G -ATOM 20354 O O . ASN G . 162 ? 18.457 -34.498 -93.404 0.00 0 G -ATOM 20355 C CB . ASN G . 162 ? 19.950 -35.866 -96.368 0.00 0 G -ATOM 20356 C CG . ASN G . 162 ? 21.428 -36.244 -96.453 0.00 0 G -ATOM 20357 O OD1 . ASN G . 162 ? 22.133 -36.280 -95.438 0.00 0 G -ATOM 20358 N ND2 . ASN G . 162 ? 21.904 -36.522 -97.669 0.00 0 G -ATOM 20359 N N . GLY G . 163 ? 17.539 -34.513 -95.460 0.00 0 G -ATOM 20360 C CA . GLY G . 163 ? 16.641 -33.383 -95.184 0.00 0 G -ATOM 20361 C C . GLY G . 163 ? 15.531 -33.698 -94.193 0.00 0 G -ATOM 20362 O O . GLY G . 163 ? 14.411 -33.197 -94.340 -3.21 0 G -ATOM 20363 N N . VAL G . 164 ? 15.844 -34.528 -93.188 0.00 0 G -ATOM 20364 C CA . VAL G . 164 ? 14.889 -34.920 -92.132 0.00 0 G -ATOM 20365 C C . VAL G . 164 ? 14.894 -33.966 -90.936 0.00 0 G -ATOM 20366 O O . VAL G . 164 ? 15.950 -33.567 -90.439 -2.14 0 G -ATOM 20367 C CB . VAL G . 164 ? 15.072 -36.384 -91.640 0.00 0 G -ATOM 20368 C CG1 . VAL G . 164 ? 14.625 -37.357 -92.705 0.00 0 G -ATOM 20369 C CG2 . VAL G . 164 ? 16.509 -36.681 -91.245 0.00 0 G -ATOM 20370 N N . LEU G . 165 ? 13.699 -33.595 -90.490 0.00 0 G -ATOM 20371 C CA . LEU G . 165 ? 13.558 -32.692 -89.362 0.00 0 G -ATOM 20372 C C . LEU G . 165 ? 12.408 -33.171 -88.469 0.00 0 G -ATOM 20373 O O . LEU G . 165 ? 11.248 -33.268 -88.918 -0.40 0 G -ATOM 20374 C CB . LEU G . 165 ? 13.368 -31.244 -89.851 0.00 0 G -ATOM 20375 C CG . LEU G . 165 ? 14.317 -30.160 -89.296 0.00 0 G -ATOM 20376 C CD1 . LEU G . 165 ? 15.793 -30.552 -89.351 0.00 0 G -ATOM 20377 C CD2 . LEU G . 165 ? 14.108 -28.831 -90.005 0.00 0 G -ATOM 20378 N N . ASN G . 166 ? 12.757 -33.497 -87.219 0.00 0 G -ATOM 20379 C CA . ASN G . 166 ? 11.816 -34.049 -86.237 0.00 0 G -ATOM 20380 C C . ASN G . 166 ? 11.448 -33.110 -85.090 0.00 0 G -ATOM 20381 O O . ASN G . 166 ? 12.311 -32.457 -84.503 -0.40 0 G -ATOM 20382 C CB . ASN G . 166 ? 12.378 -35.323 -85.614 0.00 0 G -ATOM 20383 C CG . ASN G . 166 ? 12.751 -36.364 -86.634 0.00 0 G -ATOM 20384 O OD1 . ASN G . 166 ? 12.055 -36.572 -87.625 -1.07 0 G -ATOM 20385 N ND2 . ASN G . 166 ? 13.848 -37.048 -86.378 -3.45 0 G -ATOM 20386 N N . SER G . 167 ? 10.163 -33.091 -84.756 0.00 0 G -ATOM 20387 C CA . SER G . 167 ? 9.654 -32.359 -83.605 0.00 0 G -ATOM 20388 C C . SER G . 167 ? 8.802 -33.264 -82.703 0.00 0 G -ATOM 20389 O O . SER G . 167 ? 7.923 -33.983 -83.188 0.00 0 G -ATOM 20390 C CB . SER G . 167 ? 8.832 -31.155 -84.070 0.00 0 G -ATOM 20391 O OG . SER G . 167 ? 7.994 -30.681 -83.029 0.00 0 G -ATOM 20392 N N . TRP G . 168 ? 9.062 -33.212 -81.396 -1.09 0 G -ATOM 20393 C CA . TRP G . 168 ? 8.282 -33.959 -80.402 0.00 0 G -ATOM 20394 C C . TRP G . 168 ? 7.494 -33.042 -79.494 0.00 0 G -ATOM 20395 O O . TRP G . 168 ? 8.013 -32.037 -79.021 -0.81 0 G -ATOM 20396 C CB . TRP G . 168 ? 9.197 -34.802 -79.528 0.00 0 G -ATOM 20397 C CG . TRP G . 168 ? 10.137 -35.739 -80.243 0.00 0 G -ATOM 20398 C CD1 . TRP G . 168 ? 10.012 -37.117 -80.381 0.00 0 G -ATOM 20399 C CD2 . TRP G . 168 ? 11.418 -35.409 -80.892 0.00 0 G -ATOM 20400 N NE1 . TRP G . 168 ? 11.080 -37.644 -81.062 -2.19 0 G -ATOM 20401 C CE2 . TRP G . 168 ? 11.958 -36.677 -81.401 0.00 0 G -ATOM 20402 C CE3 . TRP G . 168 ? 12.136 -34.238 -81.107 0.00 0 G -ATOM 20403 C CZ2 . TRP G . 168 ? 13.163 -36.741 -82.093 0.00 0 G -ATOM 20404 C CZ3 . TRP G . 168 ? 13.349 -34.319 -81.802 0.00 0 G -ATOM 20405 C CH2 . TRP G . 168 ? 13.848 -35.542 -82.283 0.00 0 G -ATOM 20406 N N . THR G . 169 ? 6.241 -33.395 -79.218 0.00 0 G -ATOM 20407 C CA . THR G . 169 ? 5.473 -32.728 -78.162 0.00 0 G -ATOM 20408 C C . THR G . 169 ? 5.884 -33.267 -76.786 0.00 0 G -ATOM 20409 O O . THR G . 169 ? 6.540 -34.304 -76.693 -3.21 0 G -ATOM 20410 C CB . THR G . 169 ? 3.951 -32.922 -78.336 0.00 0 G -ATOM 20411 O OG1 . THR G . 169 ? 3.661 -34.317 -78.482 -1.07 0 G -ATOM 20412 C CG2 . THR G . 169 ? 3.438 -32.170 -79.553 0.00 0 G -ATOM 20413 N N . ASP G . 170 ? 5.512 -32.541 -75.731 -2.19 0 G -ATOM 20414 C CA . ASP G . 170 ? 5.641 -33.019 -74.354 0.00 0 G -ATOM 20415 C C . ASP G . 170 ? 4.531 -34.030 -74.069 0.00 0 G -ATOM 20416 O O . ASP G . 170 ? 3.534 -34.080 -74.802 0.00 0 G -ATOM 20417 C CB . ASP G . 170 ? 5.502 -31.855 -73.370 0.00 0 G -ATOM 20418 C CG . ASP G . 170 ? 6.663 -30.884 -73.430 0.00 0 G -ATOM 20419 O OD1 . ASP G . 170 ? 6.403 -29.665 -73.533 -5.36 0 G -ATOM 20420 O OD2 . ASP G . 170 ? 7.829 -31.334 -73.354 -1.88 0 G -ATOM 20421 N N . GLN G . 171 ? 4.698 -34.815 -73.000 -1.09 0 G -ATOM 20422 C CA . GLN G . 171 ? 3.661 -35.739 -72.520 0.00 0 G -ATOM 20423 C C . GLN G . 171 ? 2.318 -35.013 -72.419 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 20425 C CB . GLN G . 171 ? 4.072 -36.320 -71.167 0.00 0 G -ATOM 20426 C CG . GLN G . 171 ? 3.241 -37.495 -70.673 0.00 0 G -ATOM 20427 C CD . GLN G . 171 ? 3.680 -37.994 -69.294 0.00 0 G -ATOM 20428 O OE1 . GLN G . 171 ? 3.944 -39.185 -69.105 0.00 0 G -ATOM 20429 N NE2 . GLN G . 171 ? 3.756 -37.081 -68.324 -2.19 0 G -ATOM 20430 N N . ASP G . 172 ? 1.264 -35.616 -72.962 0.00 0 G -ATOM 20431 C CA . ASP G . 172 ? -0.051 -34.975 -73.008 0.00 0 G -ATOM 20432 C C . ASP G . 172 ? -0.725 -34.919 -71.634 0.00 0 G -ATOM 20433 O O . ASP G . 172 ? -0.712 -35.903 -70.883 0.00 0 G -ATOM 20434 C CB . ASP G . 172 ? -0.962 -35.670 -74.019 0.00 0 G -ATOM 20435 C CG . ASP G . 172 ? -2.283 -34.944 -74.205 0.00 0 G -ATOM 20436 O OD1 . ASP G . 172 ? -3.234 -35.206 -73.438 -4.29 0 G -ATOM 20437 O OD2 . ASP G . 172 ? -2.379 -34.106 -75.121 0.00 0 G -ATOM 20438 N N . SER G . 173 ? -1.311 -33.763 -71.321 0.00 0 G -ATOM 20439 C CA . SER G . 173 ? -1.988 -33.533 -70.038 0.00 0 G -ATOM 20440 C C . SER G . 173 ? -3.131 -34.507 -69.774 0.00 0 G -ATOM 20441 O O . SER G . 173 ? -3.153 -35.188 -68.752 -5.09 0 G -ATOM 20442 C CB . SER G . 173 ? -2.526 -32.103 -69.966 0.00 0 G -ATOM 20443 O OG . SER G . 173 ? -1.537 -31.215 -69.488 0.00 0 G -ATOM 20444 N N . LYS G . 174 ? -4.072 -34.564 -70.707 0.00 0 G -ATOM 20445 C CA . LYS G . 174 ? -5.279 -35.361 -70.554 0.00 0 G -ATOM 20446 C C . LYS G . 174 ? -5.058 -36.894 -70.585 0.00 0 G -ATOM 20447 O O . LYS G . 174 ? -5.793 -37.625 -69.916 0.00 0 G -ATOM 20448 C CB . LYS G . 174 ? -6.332 -34.895 -71.579 0.00 0 G -ATOM 20449 C CG . LYS G . 174 ? -7.532 -35.811 -71.782 0.00 0 G -ATOM 20450 C CD . LYS G . 174 ? -8.492 -35.823 -70.600 0.00 0 G -ATOM 20451 C CE . LYS G . 174 ? -9.584 -36.856 -70.834 0.00 0 G -ATOM 20452 N NZ . LYS G . 174 ? -10.720 -36.732 -69.880 0.00 0 G -ATOM 20453 N N . ASP G . 175 ? -4.053 -37.382 -71.324 0.00 0 G -ATOM 20454 C CA . ASP G . 175 ? -3.885 -38.842 -71.507 0.00 0 G -ATOM 20455 C C . ASP G . 175 ? -2.479 -39.466 -71.437 0.00 0 G -ATOM 20456 O O . ASP G . 175 ? -2.348 -40.673 -71.629 -1.48 0 G -ATOM 20457 C CB . ASP G . 175 ? -4.591 -39.313 -72.790 0.00 0 G -ATOM 20458 C CG . ASP G . 175 ? -3.973 -38.738 -74.061 0.00 0 G -ATOM 20459 O OD1 . ASP G . 175 ? -2.729 -38.592 -74.143 0.00 0 G -ATOM 20460 O OD2 . ASP G . 175 ? -4.751 -38.443 -74.994 0.00 0 G -ATOM 20461 N N . SER G . 176 ? -1.445 -38.663 -71.187 0.00 0 G -ATOM 20462 C CA . SER G . 176 ? -0.052 -39.160 -71.024 0.00 0 G -ATOM 20463 C C . SER G . 176 ? 0.623 -39.795 -72.261 0.00 0 G -ATOM 20464 O O . SER G . 176 ? 1.676 -40.435 -72.141 0.00 0 G -ATOM 20465 C CB . SER G . 176 ? 0.076 -40.106 -69.816 0.00 0 G -ATOM 20466 O OG . SER G . 176 ? 0.242 -39.390 -68.605 -6.43 0 G -ATOM 20467 N N . THR G . 177 ? 0.026 -39.618 -73.436 0.00 0 G -ATOM 20468 C CA . THR G . 177 ? 0.655 -40.065 -74.682 0.00 0 G -ATOM 20469 C C . THR G . 177 ? 1.686 -39.036 -75.151 0.00 0 G -ATOM 20470 O O . THR G . 177 ? 1.827 -37.976 -74.554 0.00 0 G -ATOM 20471 C CB . THR G . 177 ? -0.372 -40.344 -75.809 0.00 0 G -ATOM 20472 O OG1 . THR G . 177 ? -1.135 -39.163 -76.099 0.00 0 G -ATOM 20473 C CG2 . THR G . 177 ? -1.303 -41.471 -75.420 0.00 0 G -ATOM 20474 N N . TYR G . 178 ? 2.422 -39.373 -76.203 0.00 0 G -ATOM 20475 C CA . TYR G . 178 ? 3.382 -38.467 -76.810 0.00 0 G -ATOM 20476 C C . TYR G . 178 ? 3.110 -38.460 -78.289 0.00 0 G -ATOM 20477 O O . TYR G . 178 ? 2.558 -39.415 -78.815 0.00 0 G -ATOM 20478 C CB . TYR G . 178 ? 4.809 -38.953 -76.576 0.00 0 G -ATOM 20479 C CG . TYR G . 178 ? 5.270 -38.876 -75.139 0.00 0 G -ATOM 20480 C CD1 . TYR G . 178 ? 6.076 -37.826 -74.703 0.00 0 G -ATOM 20481 C CD2 . TYR G . 178 ? 4.905 -39.860 -74.211 0.00 0 G -ATOM 20482 C CE1 . TYR G . 178 ? 6.503 -37.753 -73.389 0.00 0 G -ATOM 20483 C CE2 . TYR G . 178 ? 5.326 -39.796 -72.893 0.00 0 G -ATOM 20484 C CZ . TYR G . 178 ? 6.124 -38.743 -72.489 0.00 0 G -ATOM 20485 O OH . TYR G . 178 ? 6.540 -38.678 -71.187 0.00 0 G -ATOM 20486 N N . SER G . 179 ? 3.493 -37.382 -78.957 0.00 0 G -ATOM 20487 C CA . SER G . 179 ? 3.420 -37.323 -80.404 0.00 0 G -ATOM 20488 C C . SER G . 179 ? 4.732 -36.870 -81.018 0.00 0 G -ATOM 20489 O O . SER G . 179 ? 5.563 -36.238 -80.357 -1.07 0 G -ATOM 20490 C CB . SER G . 179 ? 2.296 -36.405 -80.847 0.00 0 G -ATOM 20491 O OG . SER G . 179 ? 1.048 -36.983 -80.538 0.00 0 G -ATOM 20492 N N . MET G . 180 ? 4.897 -37.196 -82.295 0.00 0 G -ATOM 20493 C CA . MET G . 180 ? 6.106 -36.871 -83.034 0.00 0 G -ATOM 20494 C C . MET G . 180 ? 5.748 -36.479 -84.443 0.00 0 G -ATOM 20495 O O . MET G . 180 ? 4.801 -37.001 -85.027 0.00 0 G -ATOM 20496 C CB . MET G . 180 ? 7.057 -38.064 -83.072 0.00 0 G -ATOM 20497 C CG . MET G . 180 ? 8.472 -37.729 -83.507 0.00 0 G -ATOM 20498 S SD . MET G . 180 ? 9.338 -39.258 -83.877 0.00 0 G -ATOM 20499 C CE . MET G . 180 ? 10.993 -38.639 -84.144 0.00 0 G -ATOM 20500 N N . SER G . 181 ? 6.513 -35.538 -84.974 0.00 0 G -ATOM 20501 C CA . SER G . 181 ? 6.395 -35.137 -86.357 0.00 0 G -ATOM 20502 C C . SER G . 181 ? 7.731 -35.397 -87.035 0.00 0 G -ATOM 20503 O O . SER G . 181 ? 8.777 -35.060 -86.484 0.00 0 G -ATOM 20504 C CB . SER G . 181 ? 6.054 -33.658 -86.423 0.00 0 G -ATOM 20505 O OG . SER G . 181 ? 5.240 -33.398 -87.540 -1.07 0 G -ATOM 20506 N N . SER G . 182 ? 7.709 -36.019 -88.207 0.00 0 G -ATOM 20507 C CA . SER G . 182 ? 8.940 -36.205 -88.981 0.00 0 G -ATOM 20508 C C . SER G . 182 ? 8.779 -35.701 -90.409 0.00 0 G -ATOM 20509 O O . SER G . 182 ? 7.827 -36.080 -91.106 0.00 0 G -ATOM 20510 C CB . SER G . 182 ? 9.399 -37.662 -88.969 0.00 0 G -ATOM 20511 O OG . SER G . 182 ? 10.656 -37.772 -89.597 0.00 0 G -ATOM 20512 N N . THR G . 183 ? 9.705 -34.841 -90.835 0.00 0 G -ATOM 20513 C CA . THR G . 183 ? 9.611 -34.230 -92.164 0.00 0 G -ATOM 20514 C C . THR G . 183 ? 10.881 -34.365 -93.010 0.00 0 G -ATOM 20515 O O . THR G . 183 ? 11.952 -33.868 -92.636 0.00 0 G -ATOM 20516 C CB . THR G . 183 ? 9.170 -32.756 -92.089 0.00 0 G -ATOM 20517 O OG1 . THR G . 183 ? 7.843 -32.686 -91.553 -5.36 0 G -ATOM 20518 C CG2 . THR G . 183 ? 9.162 -32.136 -93.469 0.00 0 G -ATOM 20519 N N . LEU G . 184 ? 10.735 -35.042 -94.153 0.00 0 G -ATOM 20520 C CA . LEU G . 184 ? 11.766 -35.084 -95.180 0.00 0 G -ATOM 20521 C C . LEU G . 184 ? 11.526 -33.946 -96.164 0.00 0 G -ATOM 20522 O O . LEU G . 184 ? 10.429 -33.816 -96.737 0.00 0 G -ATOM 20523 C CB . LEU G . 184 ? 11.758 -36.427 -95.906 0.00 0 G -ATOM 20524 C CG . LEU G . 184 ? 12.822 -36.659 -96.983 0.00 0 G -ATOM 20525 C CD1 . LEU G . 184 ? 14.229 -36.610 -96.397 0.00 0 G -ATOM 20526 C CD2 . LEU G . 184 ? 12.574 -37.991 -97.666 0.00 0 G -ATOM 20527 N N . THR G . 185 ? 12.556 -33.119 -96.340 0.00 0 G -ATOM 20528 C CA . THR G . 185 ? 12.462 -31.923 -97.166 0.00 0 G -ATOM 20529 C C . THR G . 185 ? 13.542 -31.934 -98.229 0.00 0 G -ATOM 20530 O O . THR G . 185 ? 14.732 -31.824 -97.927 -1.21 0 G -ATOM 20531 C CB . THR G . 185 ? 12.596 -30.641 -96.322 0.00 0 G -ATOM 20532 O OG1 . THR G . 185 ? 11.722 -30.716 -95.185 0.00 0 G -ATOM 20533 C CG2 . THR G . 185 ? 12.268 -29.401 -97.160 0.00 0 G -ATOM 20534 N N . LEU G . 186 ? 13.115 -32.074 -99.476 0.00 0 G -ATOM 20535 C CA . LEU G . 186 ? 14.036 -32.084-100.604 0.00 0 G -ATOM 20536 C C . LEU G . 186 ? 13.681 -30.981-101.608 0.00 0 G -ATOM 20537 O O . LEU G . 186 ? 12.651 -30.300-101.474 -2.95 0 G -ATOM 20538 C CB . LEU G . 186 ? 14.000 -33.447-101.291 0.00 0 G -ATOM 20539 C CG . LEU G . 186 ? 14.083 -34.716-100.442 0.00 0 G -ATOM 20540 C CD1 . LEU G . 186 ? 13.668 -35.920-101.278 0.00 0 G -ATOM 20541 C CD2 . LEU G . 186 ? 15.476 -34.913 -99.861 0.00 0 G -ATOM 20542 N N . THR G . 187 ? 14.534 -30.796-102.610 -2.19 0 G -ATOM 20543 C CA . THR G . 187 ? 14.195 -29.901-103.707 0.00 0 G -ATOM 20544 C C . THR G . 187 ? 13.184 -30.627-104.582 0.00 0 G -ATOM 20545 O O . THR G . 187 ? 13.211 -31.858-104.663 0.00 0 G -ATOM 20546 C CB . THR G . 187 ? 15.428 -29.495-104.537 0.00 0 G -ATOM 20547 O OG1 . THR G . 187 ? 16.076 -30.665-105.050 -1.07 0 G -ATOM 20548 C CG2 . THR G . 187 ? 16.418 -28.701-103.690 0.00 0 G -ATOM 20549 N N . LYS G . 188 ? 12.283 -29.875-105.211 0.00 0 G -ATOM 20550 C CA . LYS G . 188 ? 11.302 -30.461-106.128 0.00 0 G -ATOM 20551 C C . LYS G . 188 ? 11.949 -31.368-107.183 0.00 0 G -ATOM 20552 O O . LYS G . 188 ? 11.443 -32.457-107.452 0.00 0 G -ATOM 20553 C CB . LYS G . 188 ? 10.460 -29.373-106.786 0.00 0 G -ATOM 20554 C CG . LYS G . 188 ? 9.532 -29.847-107.886 0.00 0 G -ATOM 20555 C CD . LYS G . 188 ? 8.883 -28.644-108.539 0.00 0 G -ATOM 20556 C CE . LYS G . 188 ? 8.451 -28.919-109.970 0.00 0 G -ATOM 20557 N NZ . LYS G . 188 ? 8.023 -27.649-110.625 0.00 0 G -ATOM 20558 N N . ASP G . 189 ? 13.072 -30.933-107.755 0.00 0 G -ATOM 20559 C CA . ASP G . 189 ? 13.739 -31.706-108.805 0.00 0 G -ATOM 20560 C C . ASP G . 189 ? 14.366 -33.012-108.320 0.00 0 G -ATOM 20561 O O . ASP G . 189 ? 14.437 -33.975-109.084 -3.62 0 G -ATOM 20562 C CB . ASP G . 189 ? 14.748 -30.850-109.576 0.00 0 G -ATOM 20563 C CG . ASP G . 189 ? 14.070 -29.742-110.379 0.00 0 G -ATOM 20564 O OD1 . ASP G . 189 ? 13.749 -28.694-109.773 0.00 0 G -ATOM 20565 O OD2 . ASP G . 189 ? 13.848 -29.918-111.605 -2.28 0 G -ATOM 20566 N N . GLU G . 190 ? 14.806 -33.046-107.061 -1.09 0 G -ATOM 20567 C CA . GLU G . 190 ? 15.272 -34.293-106.435 0.00 0 G -ATOM 20568 C C . GLU G . 190 ? 14.106 -35.203-106.053 0.00 0 G -ATOM 20569 O O . GLU G . 190 ? 14.225 -36.431-106.052 0.00 0 G -ATOM 20570 C CB . GLU G . 190 ? 16.147 -34.017-105.205 0.00 0 G -ATOM 20571 C CG . GLU G . 190 ? 17.631 -34.295-105.423 0.00 0 G -ATOM 20572 C CD . GLU G . 190 ? 17.919 -35.765-105.706 0.00 0 G -ATOM 20573 O OE1 . GLU G . 190 ? 17.478 -36.630-104.922 -0.14 0 G -ATOM 20574 O OE2 . GLU G . 190 ? 18.585 -36.061-106.722 -2.28 0 G -ATOM 20575 N N . TYR G . 191 ? 12.977 -34.584-105.736 0.00 0 G -ATOM 20576 C CA . TYR G . 191 ? 11.793 -35.310-105.329 0.00 0 G -ATOM 20577 C C . TYR G . 191 ? 11.165 -36.051-106.511 0.00 0 G -ATOM 20578 O O . TYR G . 191 ? 10.501 -37.072-106.318 0.00 0 G -ATOM 20579 C CB . TYR G . 191 ? 10.810 -34.355-104.642 0.00 0 G -ATOM 20580 C CG . TYR G . 191 ? 9.403 -34.881-104.472 0.00 0 G -ATOM 20581 C CD1 . TYR G . 191 ? 9.090 -35.807-103.473 0.00 0 G -ATOM 20582 C CD2 . TYR G . 191 ? 8.375 -34.438-105.300 0.00 0 G -ATOM 20583 C CE1 . TYR G . 191 ? 7.796 -36.285-103.316 0.00 0 G -ATOM 20584 C CE2 . TYR G . 191 ? 7.083 -34.908-105.151 0.00 0 G -ATOM 20585 C CZ . TYR G . 191 ? 6.801 -35.825-104.161 0.00 0 G -ATOM 20586 O OH . TYR G . 191 ? 5.515 -36.274-104.027 -1.48 0 G -ATOM 20587 N N . GLU G . 192 ? 11.392 -35.562-107.730 0.00 0 G -ATOM 20588 C CA . GLU G . 192 ? 10.799 -36.191-108.921 0.00 0 G -ATOM 20589 C C . GLU G . 192 ? 11.681 -37.276-109.537 0.00 0 G -ATOM 20590 O O . GLU G . 192 ? 11.270 -37.981-110.457 -4.69 0 G -ATOM 20591 C CB . GLU G . 192 ? 10.380 -35.147-109.952 0.00 0 G -ATOM 20592 C CG . GLU G . 192 ? 9.259 -34.266-109.426 0.00 0 G -ATOM 20593 C CD . GLU G . 192 ? 8.780 -33.241-110.427 0.00 0 G -ATOM 20594 O OE1 . GLU G . 192 ? 9.606 -32.756-111.237 -2.28 0 G -ATOM 20595 O OE2 . GLU G . 192 ? 7.570 -32.922-110.393 -1.21 0 G -ATOM 20596 N N . ARG G . 193 ? 12.886 -37.415-109.003 0.00 0 G -ATOM 20597 C CA . ARG G . 193 ? 13.774 -38.502-109.387 0.00 0 G -ATOM 20598 C C . ARG G . 193 ? 13.480 -39.772-108.615 0.00 0 G -ATOM 20599 O O . ARG G . 193 ? 14.209 -40.744-108.742 -2.95 0 G -ATOM 20600 C CB . ARG G . 193 ? 15.227 -38.102-109.165 0.00 0 G -ATOM 20601 C CG . ARG G . 193 ? 15.718 -37.110-110.186 0.00 0 G -ATOM 20602 C CD . ARG G . 193 ? 16.923 -36.341-109.693 0.00 0 G -ATOM 20603 N NE . ARG G . 193 ? 17.397 -35.475-110.762 -0.42 0 G -ATOM 20604 C CZ . ARG G . 193 ? 18.408 -35.757-111.571 0.00 0 G -ATOM 20605 N NH1 . ARG G . 193 ? 19.102 -36.880-111.445 0.00 0 G -ATOM 20606 N NH2 . ARG G . 193 ? 18.738 -34.891-112.506 0.00 0 G -ATOM 20607 N N . HIS G . 194 ? 12.425 -39.770-107.809 0.00 0 G -ATOM 20608 C CA . HIS G . 194 ? 12.117 -40.927-106.973 0.00 0 G -ATOM 20609 C C . HIS G . 194 ? 10.664 -41.231-106.938 0.00 0 G -ATOM 20610 O O . HIS G . 194 ? 9.836 -40.333-107.101 0.00 0 G -ATOM 20611 C CB . HIS G . 194 ? 12.640 -40.704-105.568 0.00 0 G -ATOM 20612 C CG . HIS G . 194 ? 14.100 -40.340-105.525 0.00 0 G -ATOM 20613 N ND1 . HIS G . 194 ? 15.071 -41.224-105.814 -1.51 0 G -ATOM 20614 C CD2 . HIS G . 194 ? 14.733 -39.131-105.241 0.00 0 G -ATOM 20615 C CE1 . HIS G . 194 ? 16.265 -40.617-105.705 0.00 0 G -ATOM 20616 N NE2 . HIS G . 194 ? 16.054 -39.335-105.354 -2.19 0 G -ATOM 20617 N N . ASN G . 195 ? 10.331 -42.501-106.725 -1.09 0 G -ATOM 20618 C CA . ASN G . 195 ? 8.929 -42.904-106.729 0.00 0 G -ATOM 20619 C C . ASN G . 195 ? 8.315 -43.091-105.347 0.00 0 G -ATOM 20620 O O . ASN G . 195 ? 7.220 -42.602-105.087 0.00 0 G -ATOM 20621 C CB . ASN G . 195 ? 8.715 -44.161-107.582 0.00 0 G -ATOM 20622 C CG . ASN G . 195 ? 7.259 -44.613-107.613 0.00 0 G -ATOM 20623 O OD1 . ASN G . 195 ? 6.338 -43.817-107.823 0.00 0 G -ATOM 20624 N ND2 . ASN G . 195 ? 7.048 -45.903-107.403 0.00 0 G -ATOM 20625 N N . SER G . 196 ? 9.005 -43.804-104.467 0.00 0 G -ATOM 20626 C CA . SER G . 196 ? 8.391 -44.199-103.206 0.00 0 G -ATOM 20627 C C . SER G . 196 ? 9.069 -43.602-101.993 0.00 0 G -ATOM 20628 O O . SER G . 196 ? 10.284 -43.688-101.849 0.00 0 G -ATOM 20629 C CB . SER G . 196 ? 8.339 -45.721-103.081 0.00 0 G -ATOM 20630 O OG . SER G . 196 ? 9.612 -46.255-102.789 -0.95 0 G -ATOM 20631 N N . TYR G . 197 ? 8.258 -43.002-101.127 0.00 0 G -ATOM 20632 C CA . TYR G . 197 ? 8.711 -42.437 -99.865 0.00 0 G -ATOM 20633 C C . TYR G . 197 ? 8.002 -43.167 -98.739 0.00 0 G -ATOM 20634 O O . TYR G . 197 ? 6.774 -43.295 -98.751 0.00 0 G -ATOM 20635 C CB . TYR G . 197 ? 8.417 -40.932 -99.822 0.00 0 G -ATOM 20636 C CG . TYR G . 197 ? 9.079 -40.193-100.957 0.00 0 G -ATOM 20637 C CD1 . TYR G . 197 ? 8.439 -40.051-102.184 0.00 0 G -ATOM 20638 C CD2 . TYR G . 197 ? 10.367 -39.668-100.813 0.00 0 G -ATOM 20639 C CE1 . TYR G . 197 ? 9.054 -39.395-103.235 0.00 0 G -ATOM 20640 C CE2 . TYR G . 197 ? 10.996 -39.012-101.860 0.00 0 G -ATOM 20641 C CZ . TYR G . 197 ? 10.333 -38.881-103.068 0.00 0 G -ATOM 20642 O OH . TYR G . 197 ? 10.945 -38.235-104.111 0.00 0 G -ATOM 20643 N N . THR G . 198 ? 8.771 -43.672 -97.781 0.00 0 G -ATOM 20644 C CA . THR G . 198 ? 8.188 -44.438 -96.679 0.00 0 G -ATOM 20645 C C . THR G . 198 ? 8.837 -44.030 -95.339 0.00 0 G -ATOM 20646 O O . THR G . 198 ? 10.061 -43.898 -95.267 0.00 0 G -ATOM 20647 C CB . THR G . 198 ? 8.311 -45.976 -96.918 0.00 0 G -ATOM 20648 O OG1 . THR G . 198 ? 9.557 -46.456 -96.406 -3.21 0 G -ATOM 20649 C CG2 . THR G . 198 ? 8.243 -46.347 -98.395 0.00 0 G -ATOM 20650 N N . CYS G . 199 ? 8.035 -43.802 -94.294 0.00 0 G -ATOM 20651 C CA . CYS G . 199 ? 8.604 -43.699 -92.933 0.00 0 G -ATOM 20652 C C . CYS G . 199 ? 8.347 -44.986 -92.177 0.00 0 G -ATOM 20653 O O . CYS G . 199 ? 7.244 -45.520 -92.241 0.00 0 G -ATOM 20654 C CB . CYS G . 199 ? 8.096 -42.479 -92.135 0.00 0 G -ATOM 20655 S SG . CYS G . 199 ? 6.374 -42.014 -92.421 0.00 0 G -ATOM 20656 N N . GLU G . 200 ? 9.383 -45.493 -91.506 0.00 0 G -ATOM 20657 C CA . GLU G . 200 ? 9.299 -46.683 -90.663 0.00 0 G -ATOM 20658 C C . GLU G . 200 ? 9.477 -46.278 -89.203 0.00 0 G -ATOM 20659 O O . GLU G . 200 ? 10.536 -45.778 -88.816 0.00 0 G -ATOM 20660 C CB . GLU G . 200 ? 10.402 -47.684 -91.012 0.00 0 G -ATOM 20661 C CG . GLU G . 200 ? 10.387 -48.252 -92.423 0.00 0 G -ATOM 20662 C CD . GLU G . 200 ? 11.278 -49.489 -92.569 0.00 0 G -ATOM 20663 O OE1 . GLU G . 200 ? 12.064 -49.784 -91.634 -1.88 0 G -ATOM 20664 O OE2 . GLU G . 200 ? 11.194 -50.171 -93.624 0.00 0 G -ATOM 20665 N N . ALA G . 201 ? 8.454 -46.512 -88.389 0.00 0 G -ATOM 20666 C CA . ALA G . 201 ? 8.542 -46.229 -86.956 0.00 0 G -ATOM 20667 C C . ALA G . 201 ? 8.898 -47.468 -86.143 0.00 0 G -ATOM 20668 O O . ALA G . 201 ? 8.173 -48.462 -86.157 0.00 0 G -ATOM 20669 C CB . ALA G . 201 ? 7.237 -45.632 -86.455 0.00 0 G -ATOM 20670 N N . THR G . 202 ? 10.020 -47.408 -85.442 0.00 0 G -ATOM 20671 C CA . THR G . 202 ? 10.417 -48.492 -84.569 0.00 0 G -ATOM 20672 C C . THR G . 202 ? 10.073 -48.112 -83.133 0.00 0 G -ATOM 20673 O O . THR G . 202 ? 10.881 -47.509 -82.412 -2.14 0 G -ATOM 20674 C CB . THR G . 202 ? 11.917 -48.852 -84.711 0.00 0 G -ATOM 20675 O OG1 . THR G . 202 ? 12.191 -49.269 -86.053 -2.95 0 G -ATOM 20676 C CG2 . THR G . 202 ? 12.302 -49.991 -83.760 0.00 0 G -ATOM 20677 N N . HIS G . 203 ? 8.846 -48.440 -82.745 0.00 0 G -ATOM 20678 C CA . HIS G . 203 ? 8.423 -48.389 -81.354 0.00 0 G -ATOM 20679 C C . HIS G . 203 ? 8.341 -49.812 -80.889 0.00 0 G -ATOM 20680 O O . HIS G . 203 ? 8.261 -50.725 -81.720 -2.14 0 G -ATOM 20681 C CB . HIS G . 203 ? 7.070 -47.703 -81.237 0.00 0 G -ATOM 20682 C CG . HIS G . 203 ? 6.726 -47.271 -79.837 0.00 0 G -ATOM 20683 N ND1 . HIS G . 203 ? 5.519 -47.488 -79.293 0.00 0 G -ATOM 20684 C CD2 . HIS G . 203 ? 7.490 -46.623 -78.864 0.00 0 G -ATOM 20685 C CE1 . HIS G . 203 ? 5.502 -46.997 -78.039 0.00 0 G -ATOM 20686 N NE2 . HIS G . 203 ? 6.711 -46.471 -77.780 -1.09 0 G -ATOM 20687 N N . LYS G . 204 ? 8.363 -50.042 -79.579 0.00 0 G -ATOM 20688 C CA . LYS G . 204 ? 8.389 -51.423 -79.102 0.00 0 G -ATOM 20689 C C . LYS G . 204 ? 7.049 -52.020 -78.646 0.00 0 G -ATOM 20690 O O . LYS G . 204 ? 7.002 -53.002 -77.909 -2.55 0 G -ATOM 20691 C CB . LYS G . 204 ? 9.553 -51.662 -78.142 0.00 0 G -ATOM 20692 C CG . LYS G . 204 ? 10.804 -52.062 -78.915 0.00 0 G -ATOM 20693 C CD . LYS G . 204 ? 12.077 -51.465 -78.342 0.00 0 G -ATOM 20694 C CE . LYS G . 204 ? 13.186 -51.489 -79.381 0.00 0 G -ATOM 20695 N NZ . LYS G . 204 ? 14.460 -50.940 -78.846 0.00 0 G -ATOM 20696 N N . THR G . 205 ? 5.964 -51.429 -79.138 0.00 0 G -ATOM 20697 C CA . THR G . 205 ? 4.640 -52.045 -79.082 0.00 0 G -ATOM 20698 C C . THR G . 205 ? 4.480 -53.012 -80.258 0.00 0 G -ATOM 20699 O O . THR G . 205 ? 3.370 -53.446 -80.576 -0.54 0 G -ATOM 20700 C CB . THR G . 205 ? 3.516 -50.986 -79.142 0.00 0 G -ATOM 20701 O OG1 . THR G . 205 ? 3.615 -50.232 -80.359 0.00 0 G -ATOM 20702 C CG2 . THR G . 205 ? 3.607 -50.052 -77.953 0.00 0 G -ATOM 20703 N N . SER G . 206 ? 5.606 -53.330 -80.898 0.00 0 G -ATOM 20704 C CA . SER G . 206 ? 5.664 -54.151 -82.103 0.00 0 G -ATOM 20705 C C . SER G . 206 ? 7.127 -54.419 -82.422 0.00 0 G -ATOM 20706 O O . SER G . 206 ? 7.987 -53.559 -82.200 -1.07 0 G -ATOM 20707 C CB . SER G . 206 ? 5.013 -53.421 -83.280 0.00 0 G -ATOM 20708 O OG . SER G . 206 ? 5.137 -54.166 -84.479 -0.40 0 G -ATOM 20709 N N . THR G . 207 ? 7.417 -55.608 -82.937 -2.19 0 G -ATOM 20710 C CA . THR G . 207 ? 8.787 -55.933 -83.341 0.00 0 G -ATOM 20711 C C . THR G . 207 ? 9.027 -55.678 -84.825 0.00 0 G -ATOM 20712 O O . THR G . 207 ? 10.156 -55.451 -85.234 -4.69 0 G -ATOM 20713 C CB . THR G . 207 ? 9.187 -57.369 -82.966 0.00 0 G -ATOM 20714 O OG1 . THR G . 207 ? 8.045 -58.230 -83.091 -3.62 0 G -ATOM 20715 C CG2 . THR G . 207 ? 9.708 -57.414 -81.528 0.00 0 G -ATOM 20716 N N . SER G . 208 ? 7.968 -55.716 -85.626 -1.09 0 G -ATOM 20717 C CA . SER G . 208 ? 8.056 -55.254 -87.005 0.00 0 G -ATOM 20718 C C . SER G . 208 ? 7.765 -53.756 -87.024 0.00 0 G -ATOM 20719 O O . SER G . 208 ? 6.933 -53.287 -86.254 0.00 0 G -ATOM 20720 C CB . SER G . 208 ? 7.080 -56.009 -87.916 0.00 0 G -ATOM 20721 O OG . SER G . 208 ? 5.742 -55.619 -87.672 -0.81 0 G -ATOM 20722 N N . PRO G . 209 ? 8.445 -53.002 -87.905 0.00 0 G -ATOM 20723 C CA . PRO G . 209 ? 8.278 -51.552 -87.957 0.00 0 G -ATOM 20724 C C . PRO G . 209 ? 6.854 -51.176 -88.345 0.00 0 G -ATOM 20725 O O . PRO G . 209 ? 6.162 -51.978 -88.970 0.00 0 G -ATOM 20726 C CB . PRO G . 209 ? 9.230 -51.129 -89.082 0.00 0 G -ATOM 20727 C CG . PRO G . 209 ? 10.152 -52.284 -89.283 0.00 0 G -ATOM 20728 C CD . PRO G . 209 ? 9.315 -53.483 -88.990 0.00 0 G -ATOM 20729 N N . ILE G . 210 ? 6.403 -49.985 -87.971 0.00 0 G -ATOM 20730 C CA . ILE G . 210 ? 5.147 -49.518 -88.524 0.00 0 G -ATOM 20731 C C . ILE G . 210 ? 5.450 -48.658 -89.750 0.00 0 G -ATOM 20732 O O . ILE G . 210 ? 6.063 -47.600 -89.627 0.00 0 G -ATOM 20733 C CB . ILE G . 210 ? 4.255 -48.802 -87.496 0.00 0 G -ATOM 20734 C CG1 . ILE G . 210 ? 4.025 -49.713 -86.274 0.00 0 G -ATOM 20735 C CG2 . ILE G . 210 ? 2.936 -48.415 -88.160 0.00 0 G -ATOM 20736 C CD1 . ILE G . 210 ? 3.209 -49.118 -85.134 0.00 0 G -ATOM 20737 N N . VAL G . 211 ? 5.038 -49.140 -90.923 -0.84 0 G -ATOM 20738 C CA . VAL G . 211 ? 5.428 -48.549 -92.204 0.00 0 G -ATOM 20739 C C . VAL G . 211 ? 4.245 -47.959 -92.975 0.00 0 G -ATOM 20740 O O . VAL G . 211 ? 3.376 -48.689 -93.454 -1.88 0 G -ATOM 20741 C CB . VAL G . 211 ? 6.120 -49.587 -93.124 0.00 0 G -ATOM 20742 C CG1 . VAL G . 211 ? 6.616 -48.918 -94.397 0.00 0 G -ATOM 20743 C CG2 . VAL G . 211 ? 7.264 -50.303 -92.408 0.00 0 G -ATOM 20744 N N . LYS G . 212 ? 4.210 -46.640 -93.098 0.00 0 G -ATOM 20745 C CA . LYS G . 212 ? 3.269 -46.003 -94.004 0.00 0 G -ATOM 20746 C C . LYS G . 212 ? 4.048 -45.400 -95.161 0.00 0 G -ATOM 20747 O O . LYS G . 212 ? 5.233 -45.073 -95.025 0.00 0 G -ATOM 20748 C CB . LYS G . 212 ? 2.405 -44.975 -93.281 0.00 0 G -ATOM 20749 C CG . LYS G . 212 ? 1.441 -45.591 -92.270 0.00 0 G -ATOM 20750 C CD . LYS G . 212 ? 0.267 -46.320 -92.922 0.00 0 G -ATOM 20751 C CE . LYS G . 212 ? -0.531 -47.117 -91.892 0.00 0 G -ATOM 20752 N NZ . LYS G . 212 ? -1.632 -47.913 -92.508 0.00 0 G -ATOM 20753 N N . SER G . 213 ? 3.393 -45.260 -96.306 -0.42 0 G -ATOM 20754 C CA . SER G . 213 ? 4.137 -45.173 -97.549 0.00 0 G -ATOM 20755 C C . SER G . 213 ? 3.429 -44.374 -98.650 0.00 0 G -ATOM 20756 O O . SER G . 213 ? 2.209 -44.453 -98.795 -4.02 0 G -ATOM 20757 C CB . SER G . 213 ? 4.449 -46.593 -98.018 0.00 0 G -ATOM 20758 O OG . SER G . 213 ? 5.327 -46.581 -99.113 -1.21 0 G -ATOM 20759 N N . PHE G . 214 ? 4.205 -43.595 -99.407 0.00 0 G -ATOM 20760 C CA . PHE G . 214 ? 3.678 -42.810-100.520 0.00 0 G -ATOM 20761 C C . PHE G . 214 ? 4.437 -43.121-101.805 0.00 0 G -ATOM 20762 O O . PHE G . 214 ? 5.663 -43.179-101.821 0.00 0 G -ATOM 20763 C CB . PHE G . 214 ? 3.702 -41.301-100.227 0.00 0 G -ATOM 20764 C CG . PHE G . 214 ? 3.187 -40.454-101.367 0.00 0 G -ATOM 20765 C CD1 . PHE G . 214 ? 1.825 -40.412-101.674 0.00 0 G -ATOM 20766 C CD2 . PHE G . 214 ? 4.061 -39.700-102.150 0.00 0 G -ATOM 20767 C CE1 . PHE G . 214 ? 1.344 -39.634-102.736 0.00 0 G -ATOM 20768 C CE2 . PHE G . 214 ? 3.585 -38.923-103.214 0.00 0 G -ATOM 20769 C CZ . PHE G . 214 ? 2.225 -38.894-103.510 0.00 0 G -ATOM 20770 N N . ASN G . 215 ? 3.683 -43.322-102.878 0.00 0 G -ATOM 20771 C CA . ASN G . 215 ? 4.244 -43.626-104.174 0.00 0 G -ATOM 20772 C C . ASN G . 215 ? 3.822 -42.575-105.171 0.00 0 G -ATOM 20773 O O . ASN G . 215 ? 2.627 -42.384-105.436 -1.07 0 G -ATOM 20774 C CB . ASN G . 215 ? 3.792 -45.004-104.621 0.00 0 G -ATOM 20775 C CG . ASN G . 215 ? 4.463 -46.108-103.836 0.00 0 G -ATOM 20776 O OD1 . ASN G . 215 ? 5.685 -46.114-103.670 -3.21 0 G -ATOM 20777 N ND2 . ASN G . 215 ? 3.669 -47.059-103.355 0.00 0 G -ATOM 20778 N N . ARG G . 216 ? 4.814 -41.895-105.727 0.00 0 G -ATOM 20779 C CA . ARG G . 216 ? 4.570 -40.703-106.503 0.00 0 G -ATOM 20780 C C . ARG G . 216 ? 3.742 -40.997-107.746 0.00 0 G -ATOM 20781 O O . ARG G . 216 ? 2.867 -40.213-108.115 -1.62 0 G -ATOM 20782 C CB . ARG G . 216 ? 5.896 -40.025-106.850 0.00 0 G -ATOM 20783 C CG . ARG G . 216 ? 5.823 -38.510-106.944 0.00 0 G -ATOM 20784 C CD . ARG G . 216 ? 7.207 -37.914-107.062 0.00 0 G -ATOM 20785 N NE . ARG G . 216 ? 8.003 -38.646-108.034 0.00 0 G -ATOM 20786 C CZ . ARG G . 216 ? 7.931 -38.467-109.351 0.00 0 G -ATOM 20787 N NH1 . ARG G . 216 ? 7.101 -37.556-109.860 0.00 0 G -ATOM 20788 N NH2 . ARG G . 216 ? 8.694 -39.202-110.158 -2.35 0 G -ATOM 20789 N N . ASN G . 217 ? 3.998 -42.148-108.358 0.00 0 G -ATOM 20790 C CA . ASN G . 217 ? 3.360 -42.535-109.614 0.00 0 G -ATOM 20791 C C . ASN G . 217 ? 2.111 -43.395-109.482 0.00 0 G -ATOM 20792 O O . ASN G . 217 ? 1.501 -43.767-110.478 -2.95 0 G -ATOM 20793 C CB . ASN G . 217 ? 4.377 -43.245-110.497 0.00 0 G -ATOM 20794 C CG . ASN G . 217 ? 5.564 -42.365-110.831 0.00 0 G -ATOM 20795 O OD1 . ASN G . 217 ? 6.699 -42.691-110.479 -2.95 0 G -ATOM 20796 N ND2 . ASN G . 217 ? 5.308 -41.237-111.499 0.00 0 G -ATOM 20797 N N . GLU G . 218 ? 1.726 -43.712-108.256 -1.09 0 G -ATOM 20798 C CA . GLU G . 218 ? 0.540 -44.513-108.020 0.00 0 G -ATOM 20799 C C . GLU G . 218 ? -0.693 -43.673-108.302 0.00 0 G -ATOM 20800 O O . GLU G . 218 ? -0.736 -42.507-107.934 -4.29 0 G -ATOM 20801 C CB . GLU G . 218 ? 0.534 -45.007-106.580 0.00 0 G -ATOM 20802 C CG . GLU G . 218 ? -0.745 -45.701-106.161 0.00 0 G -ATOM 20803 C CD . GLU G . 218 ? -0.638 -46.301-104.786 0.00 0 G -ATOM 20804 O OE1 . GLU G . 218 ? 0.483 -46.317-104.234 -4.02 0 G -ATOM 20805 O OE2 . GLU G . 218 ? -1.674 -46.752-104.257 -1.62 0 G -ATOM 20806 N N . CYS G . 219 ? -1.691 -44.250-108.959 0.00 0 G -ATOM 20807 C CA . CYS G . 219 ? -2.881 -43.473-109.266 0.00 0 G -ATOM 20808 C C . CYS G . 219 ? -4.198 -44.189-109.027 0.00 0 G -ATOM 20809 O O . CYS G . 219 ? -4.658 -44.927-109.879 -0.14 0 G -ATOM 20810 C CB . CYS G . 219 ? -2.819 -42.943-110.692 0.00 0 G -ATOM 20811 S SG . CYS G . 219 ? -3.836 -41.470-110.855 0.00 0 G -ATOM 20812 N N . GLN H . 1 ? 1.687 -10.254 -53.277 -0.59 0 H -ATOM 20813 C CA . GLN H . 1 ? 2.275 -8.949 -53.668 0.00 0 H -ATOM 20814 C C . GLN H . 1 ? 3.753 -8.987 -54.109 0.00 0 H -ATOM 20815 O O . GLN H . 1 ? 4.175 -8.116 -54.878 -3.21 0 H -ATOM 20816 C CB . GLN H . 1 ? 2.082 -7.930 -52.551 0.00 0 H -ATOM 20817 C CG . GLN H . 1 ? 0.768 -7.177 -52.640 0.00 0 H -ATOM 20818 C CD . GLN H . 1 ? 0.608 -6.133 -51.542 0.00 0 H -ATOM 20819 O OE1 . GLN H . 1 ? 1.471 -5.981 -50.669 -1.88 0 H -ATOM 20820 N NE2 . GLN H . 1 ? -0.508 -5.405 -51.580 0.00 0 H -ATOM 20821 N N . VAL H . 2 ? 4.538 -9.963 -53.639 -3.28 0 H -ATOM 20822 C CA . VAL H . 2 ? 5.968 -10.047 -54.028 0.00 0 H -ATOM 20823 C C . VAL H . 2 ? 6.154 -10.521 -55.484 0.00 0 H -ATOM 20824 O O . VAL H . 2 ? 5.944 -11.699 -55.788 -0.81 0 H -ATOM 20825 C CB . VAL H . 2 ? 6.807 -10.912 -53.051 0.00 0 H -ATOM 20826 C CG1 . VAL H . 2 ? 8.193 -11.180 -53.619 0.00 0 H -ATOM 20827 C CG2 . VAL H . 2 ? 6.944 -10.224 -51.704 0.00 0 H -ATOM 20828 N N . HIS H . 3 ? 6.560 -9.601 -56.367 0.00 0 H -ATOM 20829 C CA . HIS H . 3 ? 6.559 -9.847 -57.817 0.00 0 H -ATOM 20830 C C . HIS H . 3 ? 7.735 -9.282 -58.557 0.00 0 H -ATOM 20831 O O . HIS H . 3 ? 8.148 -8.147 -58.313 0.00 0 H -ATOM 20832 C CB . HIS H . 3 ? 5.268 -9.321 -58.447 0.00 0 H -ATOM 20833 C CG . HIS H . 3 ? 5.146 -9.624 -59.925 0.00 0 H -ATOM 20834 N ND1 . HIS H . 3 ? 4.949 -10.869 -60.395 -1.26 0 H -ATOM 20835 C CD2 . HIS H . 3 ? 5.221 -8.792 -61.038 0.00 0 H -ATOM 20836 C CE1 . HIS H . 3 ? 4.897 -10.839 -61.737 0.00 0 H -ATOM 20837 N NE2 . HIS H . 3 ? 5.063 -9.567 -62.129 0.00 0 H -ATOM 20838 N N . LEU H . 4 ? 8.258 -10.073 -59.493 0.00 0 H -ATOM 20839 C CA . LEU H . 4 ? 9.337 -9.646 -60.395 0.00 0 H -ATOM 20840 C C . LEU H . 4 ? 8.901 -9.613 -61.869 0.00 0 H -ATOM 20841 O O . LEU H . 4 ? 8.792 -10.670 -62.497 0.00 0 H -ATOM 20842 C CB . LEU H . 4 ? 10.543 -10.581 -60.260 0.00 0 H -ATOM 20843 C CG . LEU H . 4 ? 11.339 -10.527 -58.966 0.00 0 H -ATOM 20844 C CD1 . LEU H . 4 ? 12.358 -11.648 -58.962 0.00 0 H -ATOM 20845 C CD2 . LEU H . 4 ? 12.025 -9.177 -58.813 0.00 0 H -ATOM 20846 N N . GLN H . 5 ? 8.681 -8.414 -62.422 0.00 0 H -ATOM 20847 C CA . GLN H . 5 ? 8.172 -8.268 -63.801 0.00 0 H -ATOM 20848 C C . GLN H . 5 ? 9.256 -7.975 -64.842 0.00 0 H -ATOM 20849 O O . GLN H . 5 ? 9.763 -6.860 -64.907 -0.14 0 H -ATOM 20850 C CB . GLN H . 5 ? 7.051 -7.213 -63.859 0.00 0 H -ATOM 20851 C CG . GLN H . 5 ? 6.467 -6.928 -65.242 0.00 0 H -ATOM 20852 C CD . GLN H . 5 ? 5.953 -8.168 -65.965 0.00 0 H -ATOM 20853 O OE1 . GLN H . 5 ? 5.510 -9.135 -65.345 0.00 0 H -ATOM 20854 N NE2 . GLN H . 5 ? 6.007 -8.138 -67.291 0.00 0 H -ATOM 20855 N N . GLN H . 6 ? 9.584 -8.974 -65.662 0.00 0 H -ATOM 20856 C CA . GLN H . 6 ? 10.655 -8.859 -66.664 0.00 0 H -ATOM 20857 C C . GLN H . 6 ? 10.169 -8.285 -67.985 0.00 0 H -ATOM 20858 O O . GLN H . 6 ? 8.995 -8.415 -68.333 0.00 0 H -ATOM 20859 C CB . GLN H . 6 ? 11.305 -10.222 -66.941 0.00 0 H -ATOM 20860 C CG . GLN H . 6 ? 11.789 -10.952 -65.705 0.00 0 H -ATOM 20861 C CD . GLN H . 6 ? 12.814 -12.024 -66.006 0.00 0 H -ATOM 20862 O OE1 . GLN H . 6 ? 13.693 -11.844 -66.848 0.00 0 H -ATOM 20863 N NE2 . GLN H . 6 ? 12.722 -13.142 -65.300 0.00 0 H -ATOM 20864 N N . SER H . 7 ? 11.096 -7.680 -68.728 0.00 0 H -ATOM 20865 C CA . SER H . 7 ? 10.832 -7.115 -70.061 0.00 0 H -ATOM 20866 C C . SER H . 7 ? 10.513 -8.175 -71.123 0.00 0 H -ATOM 20867 O O . SER H . 7 ? 11.042 -9.293 -71.071 0.00 0 H -ATOM 20868 C CB . SER H . 7 ? 12.031 -6.283 -70.511 0.00 0 H -ATOM 20869 O OG . SER H . 7 ? 13.238 -6.997 -70.306 0.00 0 H -ATOM 20870 N N . GLY H . 8 ? 9.662 -7.799 -72.088 -0.84 0 H -ATOM 20871 C CA . GLY H . 8 ? 9.198 -8.678 -73.188 0.00 0 H -ATOM 20872 C C . GLY H . 8 ? 10.257 -9.308 -74.086 0.00 0 H -ATOM 20873 O O . GLY H . 8 ? 11.452 -9.021 -73.958 -1.07 0 H -ATOM 20874 N N . ALA H . 9 ? 9.819 -10.174 -75.000 0.00 0 H -ATOM 20875 C CA . ALA H . 9 ? 10.752 -10.941 -75.845 0.00 0 H -ATOM 20876 C C . ALA H . 9 ? 11.537 -10.081 -76.857 0.00 0 H -ATOM 20877 O O . ALA H . 9 ? 10.962 -9.238 -77.548 0.00 0 H -ATOM 20878 C CB . ALA H . 9 ? 10.020 -12.071 -76.546 0.00 0 H -ATOM 20879 N N . GLU H . 10 ? 12.847 -10.308 -76.940 0.00 0 H -ATOM 20880 C CA . GLU H . 10 ? 13.708 -9.534 -77.832 0.00 0 H -ATOM 20881 C C . GLU H . 10 ? 14.388 -10.336 -78.952 0.00 0 H -ATOM 20882 O O . GLU H . 10 ? 14.815 -11.474 -78.751 0.00 0 H -ATOM 20883 C CB . GLU H . 10 ? 14.747 -8.760 -77.030 0.00 0 H -ATOM 20884 C CG . GLU H . 10 ? 14.174 -7.549 -76.322 0.00 0 H -ATOM 20885 C CD . GLU H . 10 ? 15.252 -6.589 -75.875 0.00 0 H -ATOM 20886 O OE1 . GLU H . 10 ? 15.807 -5.871 -76.734 0.00 0 H -ATOM 20887 O OE2 . GLU H . 10 ? 15.548 -6.553 -74.663 -0.14 0 H -ATOM 20888 N N . LEU H . 11 ? 14.494 -9.700 -80.123 -2.19 0 H -ATOM 20889 C CA . LEU H . 11 ? 15.019 -10.308 -81.352 0.00 0 H -ATOM 20890 C C . LEU H . 11 ? 16.221 -9.504 -81.844 0.00 0 H -ATOM 20891 O O . LEU H . 11 ? 16.072 -8.341 -82.218 0.00 0 H -ATOM 20892 C CB . LEU H . 11 ? 13.920 -10.346 -82.428 0.00 0 H -ATOM 20893 C CG . LEU H . 11 ? 12.546 -10.906 -81.998 0.00 0 H -ATOM 20894 C CD1 . LEU H . 11 ? 11.394 -10.381 -82.846 0.00 0 H -ATOM 20895 C CD2 . LEU H . 11 ? 12.554 -12.427 -81.978 0.00 0 H -ATOM 20896 N N . MET H . 12 ? 17.400 -10.131 -81.843 0.00 0 H -ATOM 20897 C CA . MET H . 12 ? 18.677 -9.441 -82.064 0.00 0 H -ATOM 20898 C C . MET H . 12 ? 19.532 -10.053 -83.181 0.00 0 H -ATOM 20899 O O . MET H . 12 ? 19.323 -11.199 -83.560 -1.07 0 H -ATOM 20900 C CB . MET H . 12 ? 19.497 -9.426 -80.763 0.00 0 H -ATOM 20901 C CG . MET H . 12 ? 18.890 -8.686 -79.572 0.00 0 H -ATOM 20902 S SD . MET H . 12 ? 18.167 -7.063 -79.905 0.00 0 H -ATOM 20903 C CE . MET H . 12 ? 19.517 -6.200 -80.726 0.00 0 H -ATOM 20904 N N . LYS H . 13 ? 20.510 -9.302 -83.689 0.00 0 H -ATOM 20905 C CA . LYS H . 13 ? 21.408 -9.814 -84.734 0.00 0 H -ATOM 20906 C C . LYS H . 13 ? 22.795 -10.168 -84.199 0.00 0 H -ATOM 20907 O O . LYS H . 13 ? 23.310 -9.489 -83.316 -1.07 0 H -ATOM 20908 C CB . LYS H . 13 ? 21.522 -8.831 -85.908 0.00 0 H -ATOM 20909 C CG . LYS H . 13 ? 20.182 -8.264 -86.353 0.00 0 H -ATOM 20910 C CD . LYS H . 13 ? 20.001 -8.252 -87.865 0.00 0 H -ATOM 20911 C CE . LYS H . 13 ? 18.575 -7.834 -88.208 0.00 0 H -ATOM 20912 N NZ . LYS H . 13 ? 18.160 -8.246 -89.576 -1.01 0 H -ATOM 20913 N N . PRO H . 14 ? 23.405 -11.236 -84.744 0.00 0 H -ATOM 20914 C CA . PRO H . 14 ? 24.720 -11.747 -84.315 0.00 0 H -ATOM 20915 C C . PRO H . 14 ? 25.803 -10.678 -84.238 0.00 0 H -ATOM 20916 O O . PRO H . 14 ? 26.270 -10.198 -85.273 -1.88 0 H -ATOM 20917 C CB . PRO H . 14 ? 25.084 -12.776 -85.400 0.00 0 H -ATOM 20918 C CG . PRO H . 14 ? 24.032 -12.656 -86.462 0.00 0 H -ATOM 20919 C CD . PRO H . 14 ? 22.820 -12.075 -85.804 0.00 0 H -ATOM 20920 N N . GLY H . 15 ? 26.204 -10.321 -83.020 0.00 0 H -ATOM 20921 C CA . GLY H . 15 ? 27.213 -9.279 -82.806 0.00 0 H -ATOM 20922 C C . GLY H . 15 ? 26.679 -8.023 -82.126 0.00 0 H -ATOM 20923 O O . GLY H . 15 ? 27.455 -7.233 -81.582 0.00 0 H -ATOM 20924 N N . ALA H . 16 ? 25.359 -7.830 -82.161 -0.42 0 H -ATOM 20925 C CA . ALA H . 16 ? 24.718 -6.764 -81.388 0.00 0 H -ATOM 20926 C C . ALA H . 16 ? 24.817 -6.963 -79.860 0.00 0 H -ATOM 20927 O O . ALA H . 16 ? 25.580 -7.819 -79.353 0.00 0 H -ATOM 20928 C CB . ALA H . 16 ? 23.265 -6.597 -81.805 0.00 0 H -ATOM 20929 N N . SER H . 17 ? 24.055 -6.145 -79.135 -2.61 0 H -ATOM 20930 C CA . SER H . 17 ? 23.997 -6.224 -77.685 0.00 0 H -ATOM 20931 C C . SER H . 17 ? 22.595 -5.843 -77.224 0.00 0 H -ATOM 20932 O O . SER H . 17 ? 21.881 -5.132 -77.942 0.00 0 H -ATOM 20933 C CB . SER H . 17 ? 25.059 -5.327 -77.044 0.00 0 H -ATOM 20934 O OG . SER H . 17 ? 24.524 -4.062 -76.711 -3.35 0 H -ATOM 20935 N N . VAL H . 18 ? 22.213 -6.311 -76.031 0.00 0 H -ATOM 20936 C CA . VAL H . 18 ? 20.840 -6.149 -75.528 0.00 0 H -ATOM 20937 C C . VAL H . 18 ? 20.762 -5.835 -74.028 0.00 0 H -ATOM 20938 O O . VAL H . 18 ? 21.610 -6.293 -73.257 0.00 0 H -ATOM 20939 C CB . VAL H . 18 ? 19.997 -7.401 -75.859 0.00 0 H -ATOM 20940 C CG1 . VAL H . 18 ? 20.397 -8.587 -74.982 0.00 0 H -ATOM 20941 C CG2 . VAL H . 18 ? 18.513 -7.095 -75.755 0.00 0 H -ATOM 20942 N N . LYS H . 19 ? 19.746 -5.059 -73.632 -3.45 0 H -ATOM 20943 C CA . LYS H . 19 ? 19.499 -4.748 -72.220 0.00 0 H -ATOM 20944 C C . LYS H . 19 ? 18.163 -5.276 -71.692 0.00 0 H -ATOM 20945 O O . LYS H . 19 ? 17.100 -4.734 -72.021 -1.21 0 H -ATOM 20946 C CB . LYS H . 19 ? 19.578 -3.244 -71.973 0.00 0 H -ATOM 20947 C CG . LYS H . 19 ? 19.702 -2.887 -70.499 0.00 0 H -ATOM 20948 C CD . LYS H . 19 ? 20.156 -1.453 -70.279 0.00 0 H -ATOM 20949 C CE . LYS H . 19 ? 21.100 -1.386 -69.088 0.00 0 H -ATOM 20950 N NZ . LYS H . 19 ? 21.296 -0.007 -68.569 -3.45 0 H -ATOM 20951 N N . ILE H . 20 ? 18.235 -6.320 -70.856 0.00 0 H -ATOM 20952 C CA . ILE H . 20 ? 17.054 -6.943 -70.225 0.00 0 H -ATOM 20953 C C . ILE H . 20 ? 16.808 -6.304 -68.864 0.00 0 H -ATOM 20954 O O . ILE H . 20 ? 17.754 -6.087 -68.101 0.00 0 H -ATOM 20955 C CB . ILE H . 20 ? 17.242 -8.469 -69.997 0.00 0 H -ATOM 20956 C CG1 . ILE H . 20 ? 17.763 -9.187 -71.252 0.00 0 H -ATOM 20957 C CG2 . ILE H . 20 ? 15.950 -9.114 -69.498 0.00 0 H -ATOM 20958 C CD1 . ILE H . 20 ? 16.776 -9.261 -72.403 0.00 0 H -ATOM 20959 N N . SER H . 21 ? 15.544 -6.019 -68.556 0.00 0 H -ATOM 20960 C CA . SER H . 21 ? 15.173 -5.477 -67.245 0.00 0 H -ATOM 20961 C C . SER H . 21 ? 14.245 -6.403 -66.439 0.00 0 H -ATOM 20962 O O . SER H . 21 ? 13.578 -7.288 -66.999 0.00 0 H -ATOM 20963 C CB . SER H . 21 ? 14.529 -4.108 -67.395 0.00 0 H -ATOM 20964 O OG . SER H . 21 ? 13.189 -4.247 -67.816 -1.62 0 H -ATOM 20965 N N . CYS H . 22 ? 14.217 -6.163 -65.125 0.00 0 H -ATOM 20966 C CA . CYS H . 22 ? 13.481 -6.948 -64.140 0.00 0 H -ATOM 20967 C C . CYS H . 22 ? 13.029 -5.966 -63.076 0.00 0 H -ATOM 20968 O O . CYS H . 22 ? 13.864 -5.418 -62.375 0.00 0 H -ATOM 20969 C CB . CYS H . 22 ? 14.441 -7.964 -63.521 0.00 0 H -ATOM 20970 S SG . CYS H . 22 ? 13.870 -8.949 -62.105 0.00 0 H -ATOM 20971 N N . LYS H . 23 ? 11.727 -5.721 -62.950 0.00 0 H -ATOM 20972 C CA . LYS H . 23 ? 11.255 -4.791 -61.920 0.00 0 H -ATOM 20973 C C . LYS H . 23 ? 10.696 -5.503 -60.699 0.00 0 H -ATOM 20974 O O . LYS H . 23 ? 9.910 -6.444 -60.835 0.00 0 H -ATOM 20975 C CB . LYS H . 23 ? 10.228 -3.791 -62.464 0.00 0 H -ATOM 20976 C CG . LYS H . 23 ? 10.065 -2.557 -61.572 0.00 0 H -ATOM 20977 C CD . LYS H . 23 ? 9.110 -1.510 -62.135 0.00 0 H -ATOM 20978 C CE . LYS H . 23 ? 7.672 -1.726 -61.674 0.00 0 H -ATOM 20979 N NZ . LYS H . 23 ? 7.038 -2.943 -62.269 0.00 0 H -ATOM 20980 N N . ALA H . 24 ? 11.090 -5.027 -59.516 0.00 0 H -ATOM 20981 C CA . ALA H . 24 ? 10.696 -5.620 -58.232 0.00 0 H -ATOM 20982 C C . ALA H . 24 ? 9.680 -4.788 -57.460 0.00 0 H -ATOM 20983 O O . ALA H . 24 ? 9.919 -3.616 -57.166 -1.07 0 H -ATOM 20984 C CB . ALA H . 24 ? 11.919 -5.844 -57.367 0.00 0 H -ATOM 20985 N N . THR H . 25 ? 8.552 -5.411 -57.126 0.00 0 H -ATOM 20986 C CA . THR H . 25 ? 7.548 -4.802 -56.261 0.00 0 H -ATOM 20987 C C . THR H . 25 ? 7.250 -5.740 -55.089 0.00 0 H -ATOM 20988 O O . THR H . 25 ? 7.694 -6.897 -55.082 0.00 0 H -ATOM 20989 C CB . THR H . 25 ? 6.240 -4.499 -57.021 0.00 0 H -ATOM 20990 O OG1 . THR H . 25 ? 5.642 -5.721 -57.470 -2.55 0 H -ATOM 20991 C CG2 . THR H . 25 ? 6.506 -3.601 -58.208 0.00 0 H -ATOM 20992 N N . GLY H . 26 ? 6.505 -5.240 -54.104 0.00 0 H -ATOM 20993 C CA . GLY H . 26 ? 6.065 -6.058 -52.973 0.00 0 H -ATOM 20994 C C . GLY H . 26 ? 7.062 -6.261 -51.835 0.00 0 H -ATOM 20995 O O . GLY H . 26 ? 6.759 -6.935 -50.845 -0.14 0 H -ATOM 20996 N N . TYR H . 27 ? 8.254 -5.695 -51.966 -1.09 0 H -ATOM 20997 C CA . TYR H . 27 ? 9.270 -5.852 -50.945 0.00 0 H -ATOM 20998 C C . TYR H . 27 ? 10.272 -4.751 -51.118 0.00 0 H -ATOM 20999 O O . TYR H . 27 ? 10.232 -4.045 -52.122 -1.21 0 H -ATOM 21000 C CB . TYR H . 27 ? 9.954 -7.216 -51.049 0.00 0 H -ATOM 21001 C CG . TYR H . 27 ? 10.984 -7.376 -52.165 0.00 0 H -ATOM 21002 C CD1 . TYR H . 27 ? 12.350 -7.123 -51.931 0.00 0 H -ATOM 21003 C CD2 . TYR H . 27 ? 10.601 -7.821 -53.441 0.00 0 H -ATOM 21004 C CE1 . TYR H . 27 ? 13.288 -7.289 -52.940 0.00 0 H -ATOM 21005 C CE2 . TYR H . 27 ? 11.537 -7.989 -54.446 0.00 0 H -ATOM 21006 C CZ . TYR H . 27 ? 12.871 -7.725 -54.188 0.00 0 H -ATOM 21007 O OH . TYR H . 27 ? 13.793 -7.900 -55.178 0.00 0 H -ATOM 21008 N N . THR H . 28 ? 11.175 -4.594 -50.156 0.00 0 H -ATOM 21009 C CA . THR H . 28 ? 12.101 -3.485 -50.256 0.00 0 H -ATOM 21010 C C . THR H . 28 ? 13.333 -3.872 -51.080 0.00 0 H -ATOM 21011 O O . THR H . 28 ? 14.207 -4.635 -50.648 0.00 0 H -ATOM 21012 C CB . THR H . 28 ? 12.385 -2.757 -48.910 0.00 0 H -ATOM 21013 O OG1 . THR H . 28 ? 13.458 -3.388 -48.217 0.00 0 H -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H -ATOM 21015 N N . PHE H . 29 ? 13.347 -3.317 -52.292 -3.70 0 H -ATOM 21016 C CA . PHE H . 29 ? 14.319 -3.601 -53.336 0.00 0 H -ATOM 21017 C C . PHE H . 29 ? 15.758 -3.788 -52.867 0.00 0 H -ATOM 21018 O O . PHE H . 29 ? 16.420 -4.740 -53.286 0.00 0 H -ATOM 21019 C CB . PHE H . 29 ? 14.240 -2.515 -54.403 0.00 0 H -ATOM 21020 C CG . PHE H . 29 ? 14.982 -2.843 -55.663 0.00 0 H -ATOM 21021 C CD1 . PHE H . 29 ? 14.761 -4.048 -56.326 0.00 0 H -ATOM 21022 C CD2 . PHE H . 29 ? 15.886 -1.938 -56.208 0.00 0 H -ATOM 21023 C CE1 . PHE H . 29 ? 15.435 -4.344 -57.496 0.00 0 H -ATOM 21024 C CE2 . PHE H . 29 ? 16.566 -2.231 -57.382 0.00 0 H -ATOM 21025 C CZ . PHE H . 29 ? 16.343 -3.440 -58.022 0.00 0 H -ATOM 21026 N N . THR H . 30 ? 16.234 -2.908 -51.989 0.00 0 H -ATOM 21027 C CA . THR H . 30 ? 17.676 -2.872 -51.684 0.00 0 H -ATOM 21028 C C . THR H . 30 ? 18.146 -3.833 -50.591 0.00 0 H -ATOM 21029 O O . THR H . 30 ? 19.294 -3.742 -50.144 -0.40 0 H -ATOM 21030 C CB . THR H . 30 ? 18.177 -1.457 -51.334 0.00 0 H -ATOM 21031 O OG1 . THR H . 30 ? 17.558 -1.021 -50.120 -2.28 0 H -ATOM 21032 C CG2 . THR H . 30 ? 17.862 -0.492 -52.452 0.00 0 H -ATOM 21033 N N . SER H . 31 ? 17.276 -4.752 -50.173 0.00 0 H -ATOM 21034 C CA . SER H . 31 ? 17.651 -5.694 -49.126 0.00 0 H -ATOM 21035 C C . SER H . 31 ? 17.923 -7.107 -49.639 0.00 0 H -ATOM 21036 O O . SER H . 31 ? 18.598 -7.892 -48.969 0.00 0 H -ATOM 21037 C CB . SER H . 31 ? 16.627 -5.689 -47.993 0.00 0 H -ATOM 21038 O OG . SER H . 31 ? 15.325 -5.680 -48.513 -1.07 0 H -ATOM 21039 N N . TYR H . 32 ? 17.420 -7.418 -50.830 0.00 0 H -ATOM 21040 C CA . TYR H . 32 ? 17.698 -8.701 -51.477 0.00 0 H -ATOM 21041 C C . TYR H . 32 ? 18.563 -8.570 -52.726 0.00 0 H -ATOM 21042 O O . TYR H . 32 ? 18.307 -7.718 -53.585 0.00 0 H -ATOM 21043 C CB . TYR H . 32 ? 16.397 -9.371 -51.896 0.00 0 H -ATOM 21044 C CG . TYR H . 32 ? 15.519 -9.843 -50.774 0.00 0 H -ATOM 21045 C CD1 . TYR H . 32 ? 14.803 -8.942 -49.995 0.00 0 H -ATOM 21046 C CD2 . TYR H . 32 ? 15.379 -11.201 -50.512 0.00 0 H -ATOM 21047 C CE1 . TYR H . 32 ? 13.988 -9.386 -48.971 0.00 0 H -ATOM 21048 C CE2 . TYR H . 32 ? 14.559 -11.652 -49.498 0.00 0 H -ATOM 21049 C CZ . TYR H . 32 ? 13.876 -10.741 -48.729 0.00 0 H -ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H -ATOM 21051 N N . TRP H . 33 ? 19.564 -9.441 -52.839 0.00 0 H -ATOM 21052 C CA . TRP H . 33 ? 20.297 -9.621 -54.095 0.00 0 H -ATOM 21053 C C . TRP H . 33 ? 19.351 -10.024 -55.178 0.00 0 H -ATOM 21054 O O . TRP H . 33 ? 18.368 -10.737 -54.925 0.00 0 H -ATOM 21055 C CB . TRP H . 33 ? 21.367 -10.702 -53.977 0.00 0 H -ATOM 21056 C CG . TRP H . 33 ? 22.402 -10.397 -52.938 0.00 0 H -ATOM 21057 C CD1 . TRP H . 33 ? 22.318 -10.622 -51.569 0.00 0 H -ATOM 21058 C CD2 . TRP H . 33 ? 23.720 -9.785 -53.146 0.00 0 H -ATOM 21059 N NE1 . TRP H . 33 ? 23.456 -10.199 -50.935 0.00 0 H -ATOM 21060 C CE2 . TRP H . 33 ? 24.340 -9.690 -51.820 0.00 0 H -ATOM 21061 C CE3 . TRP H . 33 ? 24.429 -9.329 -54.258 0.00 0 H -ATOM 21062 C CZ2 . TRP H . 33 ? 25.610 -9.161 -51.638 0.00 0 H -ATOM 21063 C CZ3 . TRP H . 33 ? 25.710 -8.792 -54.056 0.00 0 H -ATOM 21064 C CH2 . TRP H . 33 ? 26.283 -8.715 -52.777 0.00 0 H -ATOM 21065 N N . ILE H . 34 ? 19.639 -9.546 -56.388 0.00 0 H -ATOM 21066 C CA . ILE H . 34 ? 19.000 -10.057 -57.581 0.00 0 H -ATOM 21067 C C . ILE H . 34 ? 19.902 -11.074 -58.255 0.00 0 H -ATOM 21068 O O . ILE H . 34 ? 21.100 -10.869 -58.352 0.00 0 H -ATOM 21069 C CB . ILE H . 34 ? 18.522 -8.923 -58.502 0.00 0 H -ATOM 21070 C CG1 . ILE H . 34 ? 17.039 -8.689 -58.208 0.00 0 H -ATOM 21071 C CG2 . ILE H . 34 ? 18.729 -9.257 -59.977 0.00 0 H -ATOM 21072 C CD1 . ILE H . 34 ? 16.542 -7.316 -58.561 0.00 0 H -ATOM 21073 N N . GLU H . 35 ? 19.318 -12.189 -58.675 0.00 0 H -ATOM 21074 C CA . GLU H . 35 ? 20.067 -13.284 -59.292 0.00 0 H -ATOM 21075 C C . GLU H . 35 ? 19.745 -13.383 -60.775 0.00 0 H -ATOM 21076 O O . GLU H . 35 ? 18.593 -13.199 -61.179 0.00 0 H -ATOM 21077 C CB . GLU H . 35 ? 19.708 -14.605 -58.624 0.00 0 H -ATOM 21078 C CG . GLU H . 35 ? 19.870 -14.597 -57.126 0.00 0 H -ATOM 21079 C CD . GLU H . 35 ? 21.319 -14.658 -56.707 0.00 0 H -ATOM 21080 O OE1 . GLU H . 35 ? 22.083 -15.484 -57.260 0.00 0 H -ATOM 21081 O OE2 . GLU H . 35 ? 21.691 -13.879 -55.811 0.00 0 H -ATOM 21082 N N . TRP H . 36 ? 20.755 -13.680 -61.585 0.00 0 H -ATOM 21083 C CA . TRP H . 36 ? 20.534 -13.832 -63.014 0.00 0 H -ATOM 21084 C C . TRP H . 36 ? 20.831 -15.232 -63.438 0.00 0 H -ATOM 21085 O O . TRP H . 36 ? 21.946 -15.725 -63.208 0.00 0 H -ATOM 21086 C CB . TRP H . 36 ? 21.373 -12.820 -63.781 0.00 0 H -ATOM 21087 C CG . TRP H . 36 ? 20.821 -11.419 -63.634 0.00 0 H -ATOM 21088 C CD1 . TRP H . 36 ? 21.307 -10.388 -62.831 0.00 0 H -ATOM 21089 C CD2 . TRP H . 36 ? 19.610 -10.864 -64.271 0.00 0 H -ATOM 21090 N NE1 . TRP H . 36 ? 20.522 -9.266 -62.949 0.00 0 H -ATOM 21091 C CE2 . TRP H . 36 ? 19.491 -9.487 -63.796 0.00 0 H -ATOM 21092 C CE3 . TRP H . 36 ? 18.668 -11.351 -65.158 0.00 0 H -ATOM 21093 C CZ2 . TRP H . 36 ? 18.462 -8.662 -64.201 0.00 0 H -ATOM 21094 C CZ3 . TRP H . 36 ? 17.637 -10.503 -65.562 0.00 0 H -ATOM 21095 C CH2 . TRP H . 36 ? 17.533 -9.195 -65.087 0.00 0 H -ATOM 21096 N N . VAL H . 37 ? 19.843 -15.898 -64.040 0.00 0 H -ATOM 21097 C CA . VAL H . 37 ? 20.038 -17.273 -64.546 0.00 0 H -ATOM 21098 C C . VAL H . 37 ? 19.702 -17.451 -66.044 0.00 0 H -ATOM 21099 O O . VAL H . 37 ? 18.697 -16.918 -66.551 0.00 0 H -ATOM 21100 C CB . VAL H . 37 ? 19.279 -18.326 -63.696 0.00 0 H -ATOM 21101 C CG1 . VAL H . 37 ? 19.587 -19.737 -64.172 0.00 0 H -ATOM 21102 C CG2 . VAL H . 37 ? 19.648 -18.198 -62.227 0.00 0 H -ATOM 21103 N N . LYS H . 38 ? 20.548 -18.222 -66.729 0.00 0 H -ATOM 21104 C CA . LYS H . 38 ? 20.394 -18.513 -68.155 0.00 0 H -ATOM 21105 C C . LYS H . 38 ? 19.896 -19.931 -68.387 0.00 0 H -ATOM 21106 O O . LYS H . 38 ? 20.460 -20.883 -67.843 -2.14 0 H -ATOM 21107 C CB . LYS H . 38 ? 21.739 -18.319 -68.873 0.00 0 H -ATOM 21108 C CG . LYS H . 38 ? 21.733 -18.621 -70.366 0.00 0 H -ATOM 21109 C CD . LYS H . 38 ? 23.085 -18.324 -70.982 0.00 0 H -ATOM 21110 C CE . LYS H . 38 ? 23.128 -18.734 -72.440 0.00 0 H -ATOM 21111 N NZ . LYS H . 38 ? 24.535 -18.820 -72.917 -2.61 0 H -ATOM 21112 N N . GLN H . 39 ? 18.855 -20.062 -69.211 0.00 0 H -ATOM 21113 C CA . GLN H . 39 ? 18.344 -21.378 -69.621 0.00 0 H -ATOM 21114 C C . GLN H . 39 ? 18.389 -21.623 -71.133 0.00 0 H -ATOM 21115 O O . GLN H . 39 ? 17.574 -21.060 -71.877 0.00 0 H -ATOM 21116 C CB . GLN H . 39 ? 16.908 -21.571 -69.138 0.00 0 H -ATOM 21117 C CG . GLN H . 39 ? 16.449 -23.019 -69.207 0.00 0 H -ATOM 21118 C CD . GLN H . 39 ? 14.958 -23.148 -69.410 0.00 0 H -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 21120 N NE2 . GLN H . 39 ? 14.253 -23.538 -68.357 -2.19 0 H -ATOM 21121 N N . ARG H . 40 ? 19.320 -22.469 -71.583 0.00 0 H -ATOM 21122 C CA . ARG H . 40 ? 19.332 -22.890 -72.995 0.00 0 H -ATOM 21123 C C . ARG H . 40 ? 18.453 -24.114 -73.209 0.00 0 H -ATOM 21124 O O . ARG H . 40 ? 18.415 -25.000 -72.357 0.00 0 H -ATOM 21125 C CB . ARG H . 40 ? 20.747 -23.147 -73.536 0.00 0 H -ATOM 21126 C CG . ARG H . 40 ? 21.514 -21.879 -73.896 0.00 0 H -ATOM 21127 C CD . ARG H . 40 ? 22.022 -21.837 -75.341 0.00 0 H -ATOM 21128 N NE . ARG H . 40 ? 23.001 -22.871 -75.714 0.00 0 H -ATOM 21129 C CZ . ARG H . 40 ? 24.242 -22.985 -75.230 0.00 0 H -ATOM 21130 N NH1 . ARG H . 40 ? 24.702 -22.157 -74.301 -4.54 0 H -ATOM 21131 N NH2 . ARG H . 40 ? 25.027 -23.956 -75.669 0.00 0 H -ATOM 21132 N N . PRO H . 41 ? 17.739 -24.163 -74.350 0.00 0 H -ATOM 21133 C CA . PRO H . 41 ? 16.846 -25.272 -74.673 0.00 0 H -ATOM 21134 C C . PRO H . 41 ? 17.404 -26.629 -74.271 0.00 0 H -ATOM 21135 O O . PRO H . 41 ? 16.663 -27.445 -73.731 0.00 0 H -ATOM 21136 C CB . PRO H . 41 ? 16.715 -25.176 -76.188 0.00 0 H -ATOM 21137 C CG . PRO H . 41 ? 16.830 -23.709 -76.469 0.00 0 H -ATOM 21138 C CD . PRO H . 41 ? 17.679 -23.103 -75.379 0.00 0 H -ATOM 21139 N N . GLY H . 42 ? 18.696 -26.857 -74.502 -0.42 0 H -ATOM 21140 C CA . GLY H . 42 ? 19.315 -28.140 -74.157 0.00 0 H -ATOM 21141 C C . GLY H . 42 ? 20.410 -28.154 -73.099 0.00 0 H -ATOM 21142 O O . GLY H . 42 ? 21.106 -29.153 -72.956 0.00 0 H -ATOM 21143 N N . HIS H . 43 ? 20.565 -27.064 -72.351 0.00 0 H -ATOM 21144 C CA . HIS H . 43 ? 21.672 -26.949 -71.386 0.00 0 H -ATOM 21145 C C . HIS H . 43 ? 21.261 -26.651 -69.958 0.00 0 H -ATOM 21146 O O . HIS H . 43 ? 22.091 -26.238 -69.141 -3.21 0 H -ATOM 21147 C CB . HIS H . 43 ? 22.705 -25.930 -71.876 0.00 0 H -ATOM 21148 C CG . HIS H . 43 ? 23.512 -26.400 -73.067 0.00 0 H -ATOM 21149 N ND1 . HIS H . 43 ? 24.753 -26.917 -72.946 -2.35 0 H -ATOM 21150 C CD2 . HIS H . 43 ? 23.210 -26.418 -74.429 0.00 0 H -ATOM 21151 C CE1 . HIS H . 43 ? 25.221 -27.249 -74.163 0.00 0 H -ATOM 21152 N NE2 . HIS H . 43 ? 24.276 -26.944 -75.070 0.00 0 H -ATOM 21153 N N . GLY H . 44 ? 19.984 -26.864 -69.643 -0.42 0 H -ATOM 21154 C CA . GLY H . 44 ? 19.485 -26.698 -68.278 0.00 0 H -ATOM 21155 C C . GLY H . 44 ? 19.514 -25.254 -67.825 0.00 0 H -ATOM 21156 O O . GLY H . 44 ? 19.227 -24.355 -68.615 0.00 0 H -ATOM 21157 N N . LEU H . 45 ? 19.870 -25.036 -66.559 0.00 0 H -ATOM 21158 C CA . LEU H . 45 ? 19.915 -23.693 -65.973 0.00 0 H -ATOM 21159 C C . LEU H . 45 ? 21.338 -23.320 -65.621 0.00 0 H -ATOM 21160 O O . LEU H . 45 ? 22.122 -24.178 -65.229 -4.69 0 H -ATOM 21161 C CB . LEU H . 45 ? 19.055 -23.625 -64.714 0.00 0 H -ATOM 21162 C CG . LEU H . 45 ? 17.558 -23.925 -64.840 0.00 0 H -ATOM 21163 C CD1 . LEU H . 45 ? 16.890 -23.924 -63.468 0.00 0 H -ATOM 21164 C CD2 . LEU H . 45 ? 16.872 -22.945 -65.776 0.00 0 H -ATOM 21165 N N . GLU H . 46 ? 21.674 -22.041 -65.752 0.00 0 H -ATOM 21166 C CA . GLU H . 46 ? 23.051 -21.596 -65.552 0.00 0 H -ATOM 21167 C C . GLU H . 46 ? 23.145 -20.267 -64.809 0.00 0 H -ATOM 21168 O O . GLU H . 46 ? 22.576 -19.252 -65.230 0.00 0 H -ATOM 21169 C CB . GLU H . 46 ? 23.767 -21.500 -66.889 0.00 0 H -ATOM 21170 C CG . GLU H . 46 ? 25.280 -21.513 -66.780 0.00 0 H -ATOM 21171 C CD . GLU H . 46 ? 25.976 -21.246 -68.106 0.00 0 H -ATOM 21172 O OE1 . GLU H . 46 ? 25.380 -21.501 -69.187 -3.21 0 H -ATOM 21173 O OE2 . GLU H . 46 ? 27.134 -20.777 -68.059 -4.29 0 H -ATOM 21174 N N . TRP H . 47 ? 23.873 -20.274 -63.702 0.00 0 H -ATOM 21175 C CA . TRP H . 47 ? 23.953 -19.090 -62.886 0.00 0 H -ATOM 21176 C C . TRP H . 47 ? 24.972 -18.129 -63.423 0.00 0 H -ATOM 21177 O O . TRP H . 47 ? 26.150 -18.479 -63.569 0.00 0 H -ATOM 21178 C CB . TRP H . 47 ? 24.250 -19.455 -61.447 0.00 0 H -ATOM 21179 C CG . TRP H . 47 ? 24.309 -18.249 -60.557 0.00 0 H -ATOM 21180 C CD1 . TRP H . 47 ? 23.247 -17.576 -59.968 0.00 0 H -ATOM 21181 C CD2 . TRP H . 47 ? 25.506 -17.511 -60.149 0.00 0 H -ATOM 21182 N NE1 . TRP H . 47 ? 23.691 -16.511 -59.229 0.00 0 H -ATOM 21183 C CE2 . TRP H . 47 ? 25.038 -16.412 -59.297 0.00 0 H -ATOM 21184 C CE3 . TRP H . 47 ? 26.867 -17.650 -60.386 0.00 0 H -ATOM 21185 C CZ2 . TRP H . 47 ? 25.914 -15.506 -58.720 0.00 0 H -ATOM 21186 C CZ3 . TRP H . 47 ? 27.738 -16.728 -59.799 0.00 0 H -ATOM 21187 C CH2 . TRP H . 47 ? 27.270 -15.683 -58.987 0.00 0 H -ATOM 21188 N N . LEU H . 48 ? 24.520 -16.903 -63.698 0.00 0 H -ATOM 21189 C CA . LEU H . 48 ? 25.340 -15.876 -64.347 0.00 0 H -ATOM 21190 C C . LEU H . 48 ? 26.040 -14.958 -63.368 0.00 0 H -ATOM 21191 O O . LEU H . 48 ? 27.260 -14.818 -63.393 0.00 0 H -ATOM 21192 C CB . LEU H . 48 ? 24.484 -15.019 -65.275 0.00 0 H -ATOM 21193 C CG . LEU H . 48 ? 23.697 -15.759 -66.337 0.00 0 H -ATOM 21194 C CD1 . LEU H . 48 ? 23.124 -14.746 -67.304 0.00 0 H -ATOM 21195 C CD2 . LEU H . 48 ? 24.583 -16.761 -67.052 0.00 0 H -ATOM 21196 N N . GLY H . 49 ? 25.249 -14.304 -62.528 0.00 0 H -ATOM 21197 C CA . GLY H . 49 ? 25.767 -13.367 -61.544 0.00 0 H -ATOM 21198 C C . GLY H . 49 ? 24.679 -12.872 -60.616 0.00 0 H -ATOM 21199 O O . GLY H . 49 ? 23.508 -13.283 -60.722 0.00 0 H -ATOM 21200 N N . GLU H . 50 ? 25.072 -11.987 -59.705 0.00 0 H -ATOM 21201 C CA . GLU H . 50 ? 24.149 -11.374 -58.755 0.00 0 H -ATOM 21202 C C . GLU H . 50 ? 24.614 -9.985 -58.341 0.00 0 H -ATOM 21203 O O . GLU H . 50 ? 25.809 -9.667 -58.411 0.00 0 H -ATOM 21204 C CB . GLU H . 50 ? 23.989 -12.258 -57.525 0.00 0 H -ATOM 21205 C CG . GLU H . 50 ? 25.286 -12.532 -56.789 0.00 0 H -ATOM 21206 C CD . GLU H . 50 ? 25.047 -13.072 -55.401 0.00 0 H -ATOM 21207 O OE1 . GLU H . 50 ? 23.931 -13.569 -55.157 0.00 0 H -ATOM 21208 O OE2 . GLU H . 50 ? 25.972 -12.996 -54.560 0.00 0 H -ATOM 21209 N N . ILE H . 51 ? 23.673 -9.171 -57.876 0.00 0 H -ATOM 21210 C CA . ILE H . 51 ? 23.952 -7.769 -57.610 0.00 0 H -ATOM 21211 C C . ILE H . 51 ? 23.053 -7.259 -56.490 0.00 0 H -ATOM 21212 O O . ILE H . 51 ? 21.867 -7.576 -56.452 0.00 0 H -ATOM 21213 C CB . ILE H . 51 ? 23.814 -6.930 -58.916 0.00 0 H -ATOM 21214 C CG1 . ILE H . 51 ? 24.228 -5.472 -58.705 0.00 0 H -ATOM 21215 C CG2 . ILE H . 51 ? 22.411 -7.021 -59.515 0.00 0 H -ATOM 21216 C CD1 . ILE H . 51 ? 24.281 -4.664 -59.986 0.00 0 H -ATOM 21217 N N . LEU H . 52 ? 23.627 -6.493 -55.567 0.00 0 H -ATOM 21218 C CA . LEU H . 52 ? 22.850 -5.911 -54.476 0.00 0 H -ATOM 21219 C C . LEU H . 52 ? 22.530 -4.462 -54.779 0.00 0 H -ATOM 21220 O O . LEU H . 52 ? 23.415 -3.612 -54.687 0.00 0 H -ATOM 21221 C CB . LEU H . 52 ? 23.602 -6.002 -53.146 0.00 0 H -ATOM 21222 C CG . LEU H . 52 ? 22.790 -5.613 -51.905 0.00 0 H -ATOM 21223 C CD1 . LEU H . 52 ? 21.648 -6.604 -51.693 0.00 0 H -ATOM 21224 C CD2 . LEU H . 52 ? 23.680 -5.536 -50.673 0.00 0 H -ATOM 21225 N N . PRO H . 53 ? 21.263 -4.173 -55.132 0.00 0 H -ATOM 21226 C CA . PRO H . 53 ? 20.796 -2.853 -55.538 0.00 0 H -ATOM 21227 C C . PRO H . 53 ? 21.413 -1.668 -54.785 0.00 0 H -ATOM 21228 O O . PRO H . 53 ? 21.586 -0.597 -55.374 -1.07 0 H -ATOM 21229 C CB . PRO H . 53 ? 19.304 -2.946 -55.286 0.00 0 H -ATOM 21230 C CG . PRO H . 53 ? 18.991 -4.347 -55.669 0.00 0 H -ATOM 21231 C CD . PRO H . 53 ? 20.167 -5.158 -55.189 0.00 0 H -ATOM 21232 N N . GLY H . 54 ? 21.749 -1.857 -53.511 0.00 0 H -ATOM 21233 C CA . GLY H . 54 ? 22.459 -0.829 -52.726 0.00 0 H -ATOM 21234 C C . GLY H . 54 ? 23.717 -0.292 -53.404 0.00 0 H -ATOM 21235 O O . GLY H . 54 ? 23.648 0.635 -54.213 0.00 0 H -ATOM 21236 N N . SER H . 55 ? 24.869 -0.870 -53.074 -1.51 0 H -ATOM 21237 C CA . SER H . 55 ? 26.113 -0.458 -53.711 0.00 0 H -ATOM 21238 C C . SER H . 55 ? 26.496 -1.478 -54.758 0.00 0 H -ATOM 21239 O O . SER H . 55 ? 26.016 -2.614 -54.727 0.00 0 H -ATOM 21240 C CB . SER H . 55 ? 27.245 -0.297 -52.692 0.00 0 H -ATOM 21241 O OG . SER H . 55 ? 28.120 -1.408 -52.717 0.00 0 H -ATOM 21242 N N . GLY H . 56 ? 27.372 -1.068 -55.671 0.00 0 H -ATOM 21243 C CA . GLY H . 56 ? 27.840 -1.932 -56.740 0.00 0 H -ATOM 21244 C C . GLY H . 56 ? 28.672 -3.079 -56.212 0.00 0 H -ATOM 21245 O O . GLY H . 56 ? 29.872 -3.173 -56.497 0.00 0 H -ATOM 21246 N N . TYR H . 57 ? 28.044 -3.932 -55.405 0.00 0 H -ATOM 21247 C CA . TYR H . 57 ? 28.605 -5.235 -55.100 0.00 0 H -ATOM 21248 C C . TYR H . 57 ? 28.061 -6.179 -56.161 0.00 0 H -ATOM 21249 O O . TYR H . 57 ? 26.841 -6.273 -56.353 0.00 0 H -ATOM 21250 C CB . TYR H . 57 ? 28.201 -5.713 -53.707 0.00 0 H -ATOM 21251 C CG . TYR H . 57 ? 28.626 -4.829 -52.554 0.00 0 H -ATOM 21252 C CD1 . TYR H . 57 ? 29.850 -4.151 -52.568 0.00 0 H -ATOM 21253 C CD2 . TYR H . 57 ? 27.811 -4.697 -51.428 0.00 0 H -ATOM 21254 C CE1 . TYR H . 57 ? 30.234 -3.344 -51.504 0.00 0 H -ATOM 21255 C CE2 . TYR H . 57 ? 28.187 -3.898 -50.359 0.00 0 H -ATOM 21256 C CZ . TYR H . 57 ? 29.393 -3.224 -50.402 0.00 0 H -ATOM 21257 O OH . TYR H . 57 ? 29.759 -2.436 -49.338 -0.95 0 H -ATOM 21258 N N . ILE H . 58 ? 28.967 -6.840 -56.874 -0.42 0 H -ATOM 21259 C CA . ILE H . 58 ? 28.595 -7.775 -57.933 0.00 0 H -ATOM 21260 C C . ILE H . 58 ? 29.407 -9.062 -57.796 0.00 0 H -ATOM 21261 O O . ILE H . 58 ? 30.557 -9.029 -57.337 -4.43 0 H -ATOM 21262 C CB . ILE H . 58 ? 28.796 -7.150 -59.336 0.00 0 H -ATOM 21263 C CG1 . ILE H . 58 ? 27.697 -6.111 -59.631 0.00 0 H -ATOM 21264 C CG2 . ILE H . 58 ? 28.775 -8.230 -60.408 0.00 0 H -ATOM 21265 C CD1 . ILE H . 58 ? 28.056 -5.042 -60.646 0.00 0 H -ATOM 21266 N N . HIS H . 59 ? 28.800 -10.194 -58.153 0.00 0 H -ATOM 21267 C CA . HIS H . 59 ? 29.532 -11.458 -58.223 0.00 0 H -ATOM 21268 C C . HIS H . 59 ? 29.174 -12.202 -59.464 0.00 0 H -ATOM 21269 O O . HIS H . 59 ? 28.011 -12.510 -59.706 0.00 0 H -ATOM 21270 C CB . HIS H . 59 ? 29.340 -12.306 -56.973 0.00 0 H -ATOM 21271 C CG . HIS H . 59 ? 29.896 -11.669 -55.723 0.00 0 H -ATOM 21272 N ND1 . HIS H . 59 ? 31.088 -12.005 -55.214 0.00 0 H -ATOM 21273 C CD2 . HIS H . 59 ? 29.380 -10.668 -54.893 0.00 0 H -ATOM 21274 C CE1 . HIS H . 59 ? 31.328 -11.267 -54.106 0.00 0 H -ATOM 21275 N NE2 . HIS H . 59 ? 30.281 -10.452 -53.913 0.00 0 H -ATOM 21276 N N . TYR H . 60 ? 30.203 -12.472 -60.263 -1.09 0 H -ATOM 21277 C CA . TYR H . 60 ? 30.083 -12.959 -61.626 0.00 0 H -ATOM 21278 C C . TYR H . 60 ? 30.470 -14.425 -61.697 0.00 0 H -ATOM 21279 O O . TYR H . 60 ? 31.386 -14.863 -61.004 0.00 0 H -ATOM 21280 C CB . TYR H . 60 ? 31.064 -12.188 -62.526 0.00 0 H -ATOM 21281 C CG . TYR H . 60 ? 30.642 -10.799 -62.947 0.00 0 H -ATOM 21282 C CD1 . TYR H . 60 ? 31.444 -9.684 -62.671 0.00 0 H -ATOM 21283 C CD2 . TYR H . 60 ? 29.455 -10.594 -63.652 0.00 0 H -ATOM 21284 C CE1 . TYR H . 60 ? 31.060 -8.401 -63.080 0.00 0 H -ATOM 21285 C CE2 . TYR H . 60 ? 29.064 -9.323 -64.061 0.00 0 H -ATOM 21286 C CZ . TYR H . 60 ? 29.858 -8.231 -63.773 0.00 0 H -ATOM 21287 O OH . TYR H . 60 ? 29.429 -6.987 -64.183 -3.62 0 H -ATOM 21288 N N . ASN H . 61 ? 29.783 -15.182 -62.544 0.00 0 H -ATOM 21289 C CA . ASN H . 61 ? 30.302 -16.456 -63.024 0.00 0 H -ATOM 21290 C C . ASN H . 61 ? 31.343 -16.127 -64.093 0.00 0 H -ATOM 21291 O O . ASN H . 61 ? 31.024 -15.444 -65.072 0.00 0 H -ATOM 21292 C CB . ASN H . 61 ? 29.169 -17.295 -63.617 0.00 0 H -ATOM 21293 C CG . ASN H . 61 ? 29.645 -18.616 -64.186 0.00 0 H -ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H -ATOM 21295 N ND2 . ASN H . 61 ? 28.799 -19.246 -64.990 -2.19 0 H -ATOM 21296 N N . GLU H . 62 ? 32.577 -16.600 -63.906 -1.09 0 H -ATOM 21297 C CA . GLU H . 62 ? 33.702 -16.224 -64.786 0.00 0 H -ATOM 21298 C C . GLU H . 62 ? 33.452 -16.483 -66.261 0.00 0 H -ATOM 21299 O O . GLU H . 62 ? 33.807 -15.664 -67.100 -4.43 0 H -ATOM 21300 C CB . GLU H . 62 ? 35.029 -16.849 -64.345 0.00 0 H -ATOM 21301 C CG . GLU H . 62 ? 35.800 -15.982 -63.363 0.00 0 H -ATOM 21302 C CD . GLU H . 62 ? 37.306 -16.022 -63.575 0.00 0 H -ATOM 21303 O OE1 . GLU H . 62 ? 37.911 -17.118 -63.462 0.00 0 H -ATOM 21304 O OE2 . GLU H . 62 ? 37.892 -14.945 -63.843 0.00 0 H -ATOM 21305 N N . LYS H . 63 ? 32.819 -17.607 -66.570 0.00 0 H -ATOM 21306 C CA . LYS H . 63 ? 32.441 -17.918 -67.941 0.00 0 H -ATOM 21307 C C . LYS H . 63 ? 31.844 -16.709 -68.657 0.00 0 H -ATOM 21308 O O . LYS H . 63 ? 32.034 -16.546 -69.862 -7.90 0 H -ATOM 21309 C CB . LYS H . 63 ? 31.454 -19.087 -67.985 0.00 0 H -ATOM 21310 C CG . LYS H . 63 ? 32.093 -20.458 -67.810 0.00 0 H -ATOM 21311 C CD . LYS H . 63 ? 31.038 -21.555 -67.748 0.00 0 H -ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H -ATOM 21313 N NZ . LYS H . 63 ? 30.558 -23.878 -66.980 0.00 0 H -ATOM 21314 N N . PHE H . 64 ? 31.141 -15.858 -67.913 0.00 0 H -ATOM 21315 C CA . PHE H . 64 ? 30.430 -14.723 -68.505 0.00 0 H -ATOM 21316 C C . PHE H . 64 ? 31.115 -13.380 -68.271 0.00 0 H -ATOM 21317 O O . PHE H . 64 ? 30.560 -12.331 -68.620 0.00 0 H -ATOM 21318 C CB . PHE H . 64 ? 28.965 -14.691 -68.032 0.00 0 H -ATOM 21319 C CG . PHE H . 64 ? 28.128 -15.822 -68.577 0.00 0 H -ATOM 21320 C CD1 . PHE H . 64 ? 28.269 -17.121 -68.082 0.00 0 H -ATOM 21321 C CD2 . PHE H . 64 ? 27.206 -15.595 -69.594 0.00 0 H -ATOM 21322 C CE1 . PHE H . 64 ? 27.510 -18.162 -68.594 0.00 0 H -ATOM 21323 C CE2 . PHE H . 64 ? 26.443 -16.639 -70.107 0.00 0 H -ATOM 21324 C CZ . PHE H . 64 ? 26.595 -17.924 -69.607 0.00 0 H -ATOM 21325 N N . LYS H . 65 ? 32.315 -13.401 -67.692 0.00 0 H -ATOM 21326 C CA . LYS H . 65 ? 33.059 -12.157 -67.488 0.00 0 H -ATOM 21327 C C . LYS H . 65 ? 33.279 -11.462 -68.821 0.00 0 H -ATOM 21328 O O . LYS H . 65 ? 33.969 -11.978 -69.697 -6.83 0 H -ATOM 21329 C CB . LYS H . 65 ? 34.388 -12.384 -66.756 0.00 0 H -ATOM 21330 C CG . LYS H . 65 ? 34.211 -12.692 -65.276 0.00 0 H -ATOM 21331 C CD . LYS H . 65 ? 35.390 -12.246 -64.426 0.00 0 H -ATOM 21332 C CE . LYS H . 65 ? 35.056 -12.403 -62.952 0.00 0 H -ATOM 21333 N NZ . LYS H . 65 ? 36.024 -11.698 -62.072 -0.59 0 H -ATOM 21334 N N . GLY H . 66 ? 32.657 -10.300 -68.971 -6.56 0 H -ATOM 21335 C CA . GLY H . 66 ? 32.764 -9.522 -70.194 0.00 0 H -ATOM 21336 C C . GLY H . 66 ? 31.796 -10.016 -71.249 0.00 0 H -ATOM 21337 O O . GLY H . 66 ? 32.036 -9.859 -72.446 -1.88 0 H -ATOM 21338 N N . LYS H . 67 ? 30.709 -10.626 -70.795 0.00 0 H -ATOM 21339 C CA . LYS H . 67 ? 29.623 -11.037 -71.663 0.00 0 H -ATOM 21340 C C . LYS H . 67 ? 28.375 -10.411 -71.085 0.00 0 H -ATOM 21341 O O . LYS H . 67 ? 27.580 -9.796 -71.799 0.00 0 H -ATOM 21342 C CB . LYS H . 67 ? 29.503 -12.565 -71.659 0.00 0 H -ATOM 21343 C CG . LYS H . 67 ? 28.589 -13.156 -72.719 0.00 0 H -ATOM 21344 C CD . LYS H . 67 ? 29.356 -13.432 -74.001 0.00 0 H -ATOM 21345 C CE . LYS H . 67 ? 28.427 -13.397 -75.202 0.00 0 H -ATOM 21346 N NZ . LYS H . 67 ? 29.066 -12.797 -76.407 -1.26 0 H -ATOM 21347 N N . ALA H . 68 ? 28.232 -10.573 -69.768 0.00 0 H -ATOM 21348 C CA . ALA H . 68 ? 27.118 -10.039 -68.988 0.00 0 H -ATOM 21349 C C . ALA H . 68 ? 27.577 -8.898 -68.074 0.00 0 H -ATOM 21350 O O . ALA H . 68 ? 28.629 -8.990 -67.429 -1.07 0 H -ATOM 21351 C CB . ALA H . 68 ? 26.502 -11.149 -68.163 0.00 0 H -ATOM 21352 N N . THR H . 69 ? 26.800 -7.817 -68.031 0.00 0 H -ATOM 21353 C CA . THR H . 69 ? 27.087 -6.697 -67.126 0.00 0 H -ATOM 21354 C C . THR H . 69 ? 25.824 -6.321 -66.358 0.00 0 H -ATOM 21355 O O . THR H . 69 ? 24.722 -6.271 -66.924 0.00 0 H -ATOM 21356 C CB . THR H . 69 ? 27.645 -5.458 -67.864 0.00 0 H -ATOM 21357 O OG1 . THR H . 69 ? 26.736 -5.058 -68.895 0.00 0 H -ATOM 21358 C CG2 . THR H . 69 ? 29.022 -5.754 -68.488 0.00 0 H -ATOM 21359 N N . PHE H . 70 ? 25.983 -6.066 -65.065 0.00 0 H -ATOM 21360 C CA . PHE H . 70 ? 24.826 -5.848 -64.212 0.00 0 H -ATOM 21361 C C . PHE H . 70 ? 24.777 -4.443 -63.650 0.00 0 H -ATOM 21362 O O . PHE H . 70 ? 25.796 -3.876 -63.249 0.00 0 H -ATOM 21363 C CB . PHE H . 70 ? 24.766 -6.891 -63.085 0.00 0 H -ATOM 21364 C CG . PHE H . 70 ? 24.844 -8.317 -63.569 0.00 0 H -ATOM 21365 C CD1 . PHE H . 70 ? 23.748 -8.925 -64.186 0.00 0 H -ATOM 21366 C CD2 . PHE H . 70 ? 26.016 -9.052 -63.423 0.00 0 H -ATOM 21367 C CE1 . PHE H . 70 ? 23.825 -10.237 -64.639 0.00 0 H -ATOM 21368 C CE2 . PHE H . 70 ? 26.092 -10.360 -63.881 0.00 0 H -ATOM 21369 C CZ . PHE H . 70 ? 25.001 -10.955 -64.484 0.00 0 H -ATOM 21370 N N . THR H . 71 ? 23.565 -3.898 -63.644 0.00 0 H -ATOM 21371 C CA . THR H . 71 ? 23.260 -2.601 -63.065 0.00 0 H -ATOM 21372 C C . THR H . 71 ? 21.893 -2.656 -62.409 0.00 0 H -ATOM 21373 O O . THR H . 71 ? 21.058 -3.508 -62.738 0.00 0 H -ATOM 21374 C CB . THR H . 71 ? 23.201 -1.485 -64.132 0.00 0 H -ATOM 21375 O OG1 . THR H . 71 ? 22.187 -1.795 -65.108 0.00 0 H -ATOM 21376 C CG2 . THR H . 71 ? 24.564 -1.269 -64.804 0.00 0 H -ATOM 21377 N N . THR H . 72 ? 21.662 -1.725 -61.493 -2.19 0 H -ATOM 21378 C CA . THR H . 72 ? 20.361 -1.558 -60.848 0.00 0 H -ATOM 21379 C C . THR H . 72 ? 20.015 -0.071 -60.849 0.00 0 H -ATOM 21380 O O . THR H . 72 ? 20.901 0.781 -60.925 0.00 0 H -ATOM 21381 C CB . THR H . 72 ? 20.395 -2.066 -59.390 0.00 0 H -ATOM 21382 O OG1 . THR H . 72 ? 21.521 -1.494 -58.711 0.00 0 H -ATOM 21383 C CG2 . THR H . 72 ? 20.535 -3.573 -59.347 0.00 0 H -ATOM 21384 N N . ASP H . 73 ? 18.733 0.240 -60.761 0.00 0 H -ATOM 21385 C CA . ASP H . 73 ? 18.298 1.614 -60.612 0.00 0 H -ATOM 21386 C C . ASP H . 73 ? 17.371 1.691 -59.405 0.00 0 H -ATOM 21387 O O . ASP H . 73 ? 16.212 1.258 -59.467 0.00 0 H -ATOM 21388 C CB . ASP H . 73 ? 17.593 2.075 -61.886 0.00 0 H -ATOM 21389 C CG . ASP H . 73 ? 17.079 3.502 -61.804 0.00 0 H -ATOM 21390 O OD1 . ASP H . 73 ? 16.786 3.992 -60.693 0.00 0 H -ATOM 21391 O OD2 . ASP H . 73 ? 16.951 4.132 -62.874 0.00 0 H -ATOM 21392 N N . THR H . 74 ? 17.886 2.242 -58.309 -1.09 0 H -ATOM 21393 C CA . THR H . 74 ? 17.152 2.276 -57.051 0.00 0 H -ATOM 21394 C C . THR H . 74 ? 15.851 3.041 -57.187 0.00 0 H -ATOM 21395 O O . THR H . 74 ? 14.821 2.584 -56.702 -2.55 0 H -ATOM 21396 C CB . THR H . 74 ? 17.967 2.918 -55.928 0.00 0 H -ATOM 21397 O OG1 . THR H . 74 ? 19.324 2.463 -55.990 0.00 0 H -ATOM 21398 C CG2 . THR H . 74 ? 17.370 2.558 -54.583 0.00 0 H -ATOM 21399 N N . SER H . 75 ? 15.898 4.190 -57.860 -2.19 0 H -ATOM 21400 C CA . SER H . 75 ? 14.723 5.056 -57.997 0.00 0 H -ATOM 21401 C C . SER H . 75 ? 13.537 4.415 -58.729 0.00 0 H -ATOM 21402 O O . SER H . 75 ? 12.403 4.859 -58.572 0.00 0 H -ATOM 21403 C CB . SER H . 75 ? 15.092 6.409 -58.620 0.00 0 H -ATOM 21404 O OG . SER H . 75 ? 15.448 6.289 -59.986 0.00 0 H -ATOM 21405 N N . SER H . 76 ? 13.786 3.363 -59.500 0.00 0 H -ATOM 21406 C CA . SER H . 76 ? 12.699 2.685 -60.215 0.00 0 H -ATOM 21407 C C . SER H . 76 ? 12.594 1.202 -59.864 0.00 0 H -ATOM 21408 O O . SER H . 76 ? 11.926 0.433 -60.573 -0.40 0 H -ATOM 21409 C CB . SER H . 76 ? 12.884 2.843 -61.727 0.00 0 H -ATOM 21410 O OG . SER H . 76 ? 14.152 2.356 -62.133 -2.14 0 H -ATOM 21411 N N . ASN H . 77 ? 13.259 0.804 -58.775 0.00 0 H -ATOM 21412 C CA . ASN H . 77 ? 13.340 -0.606 -58.365 0.00 0 H -ATOM 21413 C C . ASN H . 77 ? 13.494 -1.591 -59.521 0.00 0 H -ATOM 21414 O O . ASN H . 77 ? 12.803 -2.611 -59.572 0.00 0 H -ATOM 21415 C CB . ASN H . 77 ? 12.134 -0.993 -57.511 0.00 0 H -ATOM 21416 C CG . ASN H . 77 ? 12.057 -0.202 -56.235 0.00 0 H -ATOM 21417 O OD1 . ASN H . 77 ? 13.073 0.262 -55.720 -0.81 0 H -ATOM 21418 N ND2 . ASN H . 77 ? 10.852 -0.035 -55.719 0.00 0 H -ATOM 21419 N N . THR H . 78 ? 14.396 -1.276 -60.447 0.00 0 H -ATOM 21420 C CA . THR H . 78 ? 14.635 -2.129 -61.606 0.00 0 H -ATOM 21421 C C . THR H . 78 ? 16.081 -2.604 -61.659 0.00 0 H -ATOM 21422 O O . THR H . 78 ? 17.009 -1.807 -61.494 0.00 0 H -ATOM 21423 C CB . THR H . 78 ? 14.277 -1.408 -62.919 0.00 0 H -ATOM 21424 O OG1 . THR H . 78 ? 12.951 -0.879 -62.825 -0.14 0 H -ATOM 21425 C CG2 . THR H . 78 ? 14.345 -2.366 -64.093 0.00 0 H -ATOM 21426 N N . ALA H . 79 ? 16.261 -3.903 -61.873 0.00 0 H -ATOM 21427 C CA . ALA H . 79 ? 17.579 -4.462 -62.128 0.00 0 H -ATOM 21428 C C . ALA H . 79 ? 17.764 -4.659 -63.621 0.00 0 H -ATOM 21429 O O . ALA H . 79 ? 16.804 -4.916 -64.338 0.00 0 H -ATOM 21430 C CB . ALA H . 79 ? 17.746 -5.777 -61.400 0.00 0 H -ATOM 21431 N N . TYR H . 80 ? 19.001 -4.531 -64.085 0.00 0 H -ATOM 21432 C CA . TYR H . 80 ? 19.295 -4.646 -65.502 0.00 0 H -ATOM 21433 C C . TYR H . 80 ? 20.439 -5.596 -65.770 0.00 0 H -ATOM 21434 O O . TYR H . 80 ? 21.418 -5.663 -65.018 0.00 0 H -ATOM 21435 C CB . TYR H . 80 ? 19.659 -3.291 -66.095 0.00 0 H -ATOM 21436 C CG . TYR H . 80 ? 18.570 -2.240 -66.056 0.00 0 H -ATOM 21437 C CD1 . TYR H . 80 ? 17.550 -2.219 -67.007 0.00 0 H -ATOM 21438 C CD2 . TYR H . 80 ? 18.588 -1.239 -65.094 0.00 0 H -ATOM 21439 C CE1 . TYR H . 80 ? 16.568 -1.245 -66.979 0.00 0 H -ATOM 21440 C CE2 . TYR H . 80 ? 17.606 -0.267 -65.059 0.00 0 H -ATOM 21441 C CZ . TYR H . 80 ? 16.600 -0.271 -66.000 0.00 0 H -ATOM 21442 O OH . TYR H . 80 ? 15.624 0.709 -65.944 -6.17 0 H -ATOM 21443 N N . MET H . 81 ? 20.310 -6.320 -66.869 0.00 0 H -ATOM 21444 C CA . MET H . 81 ? 21.390 -7.153 -67.375 0.00 0 H -ATOM 21445 C C . MET H . 81 ? 21.616 -6.867 -68.855 0.00 0 H -ATOM 21446 O O . MET H . 81 ? 20.653 -6.759 -69.636 0.00 0 H -ATOM 21447 C CB . MET H . 81 ? 21.066 -8.627 -67.160 0.00 0 H -ATOM 21448 C CG . MET H . 81 ? 22.214 -9.566 -67.438 0.00 0 H -ATOM 21449 S SD . MET H . 81 ? 21.559 -11.202 -67.768 0.00 0 H -ATOM 21450 C CE . MET H . 81 ? 23.098 -12.110 -67.747 0.00 0 H -ATOM 21451 N N . GLN H . 82 ? 22.890 -6.729 -69.221 0.00 0 H -ATOM 21452 C CA . GLN H . 82 ? 23.275 -6.485 -70.601 0.00 0 H -ATOM 21453 C C . GLN H . 82 ? 24.075 -7.635 -71.172 0.00 0 H -ATOM 21454 O O . GLN H . 82 ? 25.061 -8.080 -70.578 0.00 0 H -ATOM 21455 C CB . GLN H . 82 ? 24.060 -5.184 -70.735 0.00 0 H -ATOM 21456 C CG . GLN H . 82 ? 23.196 -3.948 -70.948 0.00 0 H -ATOM 21457 C CD . GLN H . 82 ? 24.014 -2.722 -71.329 0.00 0 H -ATOM 21458 O OE1 . GLN H . 82 ? 25.052 -2.444 -70.718 -0.95 0 H -ATOM 21459 N NE2 . GLN H . 82 ? 23.549 -1.979 -72.341 -1.93 0 H -ATOM 21460 N N . LEU H . 83 ? 23.624 -8.115 -72.326 0.00 0 H -ATOM 21461 C CA . LEU H . 83 ? 24.341 -9.131 -73.093 0.00 0 H -ATOM 21462 C C . LEU H . 83 ? 24.942 -8.463 -74.326 0.00 0 H -ATOM 21463 O O . LEU H . 83 ? 24.325 -7.579 -74.923 0.00 0 H -ATOM 21464 C CB . LEU H . 83 ? 23.399 -10.272 -73.480 0.00 0 H -ATOM 21465 C CG . LEU H . 83 ? 22.727 -10.974 -72.294 0.00 0 H -ATOM 21466 C CD1 . LEU H . 83 ? 21.494 -11.751 -72.729 0.00 0 H -ATOM 21467 C CD2 . LEU H . 83 ? 23.707 -11.874 -71.548 0.00 0 H -ATOM 21468 N N . SER H . 84 ? 26.152 -8.874 -74.692 0.00 0 H -ATOM 21469 C CA . SER H . 84 ? 26.918 -8.186 -75.725 0.00 0 H -ATOM 21470 C C . SER H . 84 ? 27.756 -9.165 -76.535 0.00 0 H -ATOM 21471 O O . SER H . 84 ? 28.227 -10.173 -75.986 0.00 0 H -ATOM 21472 C CB . SER H . 84 ? 27.826 -7.132 -75.085 0.00 0 H -ATOM 21473 O OG . SER H . 84 ? 28.804 -7.739 -74.256 -2.69 0 H -ATOM 21474 N N . SER H . 85 ? 27.961 -8.841 -77.821 0.00 0 H -ATOM 21475 C CA . SER H . 85 ? 28.618 -9.729 -78.813 0.00 0 H -ATOM 21476 C C . SER H . 85 ? 27.763 -10.963 -79.050 0.00 0 H -ATOM 21477 O O . SER H . 85 ? 28.264 -12.087 -79.119 -3.21 0 H -ATOM 21478 C CB . SER H . 85 ? 30.037 -10.146 -78.390 0.00 0 H -ATOM 21479 O OG . SER H . 85 ? 30.894 -9.030 -78.261 -2.55 0 H -ATOM 21480 N N . LEU H . 86 ? 26.463 -10.735 -79.171 0.00 0 H -ATOM 21481 C CA . LEU H . 86 ? 25.502 -11.817 -79.211 0.00 0 H -ATOM 21482 C C . LEU H . 86 ? 25.811 -12.829 -80.310 0.00 0 H -ATOM 21483 O O . LEU H . 86 ? 26.132 -12.457 -81.440 -1.07 0 H -ATOM 21484 C CB . LEU H . 86 ? 24.087 -11.261 -79.352 0.00 0 H -ATOM 21485 C CG . LEU H . 86 ? 23.577 -10.419 -78.183 0.00 0 H -ATOM 21486 C CD1 . LEU H . 86 ? 22.386 -9.590 -78.621 0.00 0 H -ATOM 21487 C CD2 . LEU H . 86 ? 23.209 -11.284 -76.993 0.00 0 H -ATOM 21488 N N . THR H . 87 ? 25.760 -14.107 -79.939 0.00 0 H -ATOM 21489 C CA . THR H . 87 ? 25.847 -15.231 -80.874 0.00 0 H -ATOM 21490 C C . THR H . 87 ? 24.634 -16.137 -80.655 0.00 0 H -ATOM 21491 O O . THR H . 87 ? 23.619 -15.696 -80.122 0.00 0 H -ATOM 21492 C CB . THR H . 87 ? 27.156 -16.041 -80.707 0.00 0 H -ATOM 21493 O OG1 . THR H . 87 ? 27.198 -16.638 -79.404 -1.07 0 H -ATOM 21494 C CG2 . THR H . 87 ? 28.394 -15.154 -80.921 0.00 0 H -ATOM 21495 N N . SER H . 88 ? 24.742 -17.395 -81.067 0.00 0 H -ATOM 21496 C CA . SER H . 88 ? 23.663 -18.368 -80.890 0.00 0 H -ATOM 21497 C C . SER H . 88 ? 23.688 -18.935 -79.472 0.00 0 H -ATOM 21498 O O . SER H . 88 ? 22.667 -19.411 -78.967 -2.69 0 H -ATOM 21499 C CB . SER H . 88 ? 23.809 -19.502 -81.902 0.00 0 H -ATOM 21500 O OG . SER H . 88 ? 24.441 -19.040 -83.082 -0.14 0 H -ATOM 21501 N N . GLU H . 89 ? 24.871 -18.887 -78.852 0.00 0 H -ATOM 21502 C CA . GLU H . 89 ? 25.067 -19.306 -77.464 0.00 0 H -ATOM 21503 C C . GLU H . 89 ? 24.219 -18.454 -76.542 0.00 0 H -ATOM 21504 O O . GLU H . 89 ? 23.697 -18.941 -75.546 0.00 0 H -ATOM 21505 C CB . GLU H . 89 ? 26.534 -19.165 -77.036 0.00 0 H -ATOM 21506 C CG . GLU H . 89 ? 27.567 -19.652 -78.035 0.00 0 H -ATOM 21507 C CD . GLU H . 89 ? 27.457 -21.135 -78.309 0.00 0 H -ATOM 21508 O OE1 . GLU H . 89 ? 26.521 -21.541 -79.036 -2.55 0 H -ATOM 21509 O OE2 . GLU H . 89 ? 28.315 -21.893 -77.804 0.00 0 H -ATOM 21510 N N . ASP H . 90 ? 24.088 -17.178 -76.886 0.00 0 H -ATOM 21511 C CA . ASP H . 90 ? 23.396 -16.218 -76.045 0.00 0 H -ATOM 21512 C C . ASP H . 90 ? 21.894 -16.306 -76.220 0.00 0 H -ATOM 21513 O O . ASP H . 90 ? 21.130 -15.688 -75.482 0.00 0 H -ATOM 21514 C CB . ASP H . 90 ? 23.906 -14.826 -76.364 0.00 0 H -ATOM 21515 C CG . ASP H . 90 ? 25.413 -14.742 -76.276 0.00 0 H -ATOM 21516 O OD1 . ASP H . 90 ? 26.017 -15.491 -75.470 -2.14 0 H -ATOM 21517 O OD2 . ASP H . 90 ? 26.001 -13.933 -77.017 0.00 0 H -ATOM 21518 N N . SER H . 91 ? 21.481 -17.099 -77.198 0.00 0 H -ATOM 21519 C CA . SER H . 91 ? 20.081 -17.299 -77.487 0.00 0 H -ATOM 21520 C C . SER H . 91 ? 19.482 -18.221 -76.414 0.00 0 H -ATOM 21521 O O . SER H . 91 ? 19.839 -19.402 -76.320 -2.14 0 H -ATOM 21522 C CB . SER H . 91 ? 19.937 -17.878 -78.896 0.00 0 H -ATOM 21523 O OG . SER H . 91 ? 18.817 -17.337 -79.564 -0.54 0 H -ATOM 21524 N N . ALA H . 92 ? 18.599 -17.663 -75.584 0.00 0 H -ATOM 21525 C CA . ALA H . 92 ? 18.046 -18.381 -74.429 0.00 0 H -ATOM 21526 C C . ALA H . 92 ? 16.894 -17.638 -73.790 0.00 0 H -ATOM 21527 O O . ALA H . 92 ? 16.490 -16.583 -74.261 -1.07 0 H -ATOM 21528 C CB . ALA H . 92 ? 19.124 -18.626 -73.387 0.00 0 H -ATOM 21529 N N . VAL H . 93 ? 16.359 -18.211 -72.717 -1.09 0 H -ATOM 21530 C CA . VAL H . 93 ? 15.453 -17.492 -71.820 0.00 0 H -ATOM 21531 C C . VAL H . 93 ? 16.242 -17.078 -70.570 0.00 0 H -ATOM 21532 O O . VAL H . 93 ? 17.104 -17.833 -70.072 0.00 0 H -ATOM 21533 C CB . VAL H . 93 ? 14.216 -18.332 -71.455 0.00 0 H -ATOM 21534 C CG1 . VAL H . 93 ? 13.237 -17.529 -70.594 0.00 0 H -ATOM 21535 C CG2 . VAL H . 93 ? 13.539 -18.826 -72.724 0.00 0 H -ATOM 21536 N N . TYR H . 94 ? 15.974 -15.869 -70.086 0.00 0 H -ATOM 21537 C CA . TYR H . 94 ? 16.745 -15.318 -68.982 0.00 0 H -ATOM 21538 C C . TYR H . 94 ? 15.855 -15.015 -67.791 0.00 0 H -ATOM 21539 O O . TYR H . 94 ? 14.833 -14.339 -67.917 0.00 0 H -ATOM 21540 C CB . TYR H . 94 ? 17.560 -14.093 -69.442 0.00 0 H -ATOM 21541 C CG . TYR H . 94 ? 18.705 -14.479 -70.362 0.00 0 H -ATOM 21542 C CD1 . TYR H . 94 ? 18.496 -14.673 -71.732 0.00 0 H -ATOM 21543 C CD2 . TYR H . 94 ? 19.990 -14.687 -69.859 0.00 0 H -ATOM 21544 C CE1 . TYR H . 94 ? 19.531 -15.047 -72.574 0.00 0 H -ATOM 21545 C CE2 . TYR H . 94 ? 21.033 -15.063 -70.696 0.00 0 H -ATOM 21546 C CZ . TYR H . 94 ? 20.797 -15.241 -72.051 0.00 0 H -ATOM 21547 O OH . TYR H . 94 ? 21.827 -15.620 -72.882 0.00 0 H -ATOM 21548 N N . TYR H . 95 ? 16.237 -15.551 -66.638 0.00 0 H -ATOM 21549 C CA . TYR H . 95 ? 15.483 -15.318 -65.402 0.00 0 H -ATOM 21550 C C . TYR H . 95 ? 16.205 -14.389 -64.411 0.00 0 H -ATOM 21551 O O . TYR H . 95 ? 17.433 -14.468 -64.230 0.00 0 H -ATOM 21552 C CB . TYR H . 95 ? 15.115 -16.655 -64.723 0.00 0 H -ATOM 21553 C CG . TYR H . 95 ? 14.152 -17.501 -65.528 0.00 0 H -ATOM 21554 C CD1 . TYR H . 95 ? 14.594 -18.622 -66.231 0.00 0 H -ATOM 21555 C CD2 . TYR H . 95 ? 12.797 -17.171 -65.595 0.00 0 H -ATOM 21556 C CE1 . TYR H . 95 ? 13.716 -19.393 -66.978 0.00 0 H -ATOM 21557 C CE2 . TYR H . 95 ? 11.908 -17.932 -66.340 0.00 0 H -ATOM 21558 C CZ . TYR H . 95 ? 12.373 -19.037 -67.028 0.00 0 H -ATOM 21559 O OH . TYR H . 95 ? 11.484 -19.783 -67.759 -8.57 0 H -ATOM 21560 N N . CYS H . 96 ? 15.437 -13.490 -63.797 0.00 0 H -ATOM 21561 C CA . CYS H . 96 ? 15.891 -12.838 -62.576 0.00 0 H -ATOM 21562 C C . CYS H . 96 ? 15.124 -13.425 -61.400 0.00 0 H -ATOM 21563 O O . CYS H . 96 ? 13.919 -13.714 -61.501 0.00 0 H -ATOM 21564 C CB . CYS H . 96 ? 15.715 -11.320 -62.617 0.00 0 H -ATOM 21565 S SG . CYS H . 96 ? 13.996 -10.852 -62.828 0.00 0 H -ATOM 21566 N N . SER H . 97 ? 15.843 -13.628 -60.300 0.00 0 H -ATOM 21567 C CA . SER H . 97 ? 15.226 -14.004 -59.043 0.00 0 H -ATOM 21568 C C . SER H . 97 ? 15.865 -13.226 -57.901 0.00 0 H -ATOM 21569 O O . SER H . 97 ? 16.531 -12.211 -58.125 0.00 0 H -ATOM 21570 C CB . SER H . 97 ? 15.283 -15.524 -58.818 0.00 0 H -ATOM 21571 O OG . SER H . 97 ? 16.545 -15.938 -58.337 0.00 0 H -ATOM 21572 N N . ARG H . 98 ? 15.669 -13.724 -56.686 0.00 0 H -ATOM 21573 C CA . ARG H . 98 ? 15.904 -12.973 -55.465 0.00 0 H -ATOM 21574 C C . ARG H . 98 ? 16.739 -13.830 -54.542 0.00 0 H -ATOM 21575 O O . ARG H . 98 ? 16.536 -15.036 -54.488 0.00 0 H -ATOM 21576 C CB . ARG H . 98 ? 14.547 -12.731 -54.816 0.00 0 H -ATOM 21577 C CG . ARG H . 98 ? 14.528 -11.703 -53.720 0.00 0 H -ATOM 21578 C CD . ARG H . 98 ? 13.106 -11.248 -53.479 0.00 0 H -ATOM 21579 N NE . ARG H . 98 ? 12.353 -12.144 -52.610 0.00 0 H -ATOM 21580 C CZ . ARG H . 98 ? 11.682 -11.745 -51.533 0.00 0 H -ATOM 21581 N NH1 . ARG H . 98 ? 11.659 -10.462 -51.184 -1.09 0 H -ATOM 21582 N NH2 . ARG H . 98 ? 11.025 -12.632 -50.802 0.00 0 H -ATOM 21583 N N . ALA H . 99 ? 17.672 -13.238 -53.804 0.00 0 H -ATOM 21584 C CA . ALA H . 99 ? 18.393 -14.049 -52.818 0.00 0 H -ATOM 21585 C C . ALA H . 99 ? 18.969 -13.319 -51.615 0.00 0 H -ATOM 21586 O O . ALA H . 99 ? 19.296 -12.128 -51.675 0.00 0 H -ATOM 21587 C CB . ALA H . 99 ? 19.462 -14.929 -53.480 0.00 0 H -ATOM 21588 N N . LEU H . 100 ? 19.052 -14.066 -50.517 0.00 0 H -ATOM 21589 C CA . LEU H . 100 ? 19.828 -13.697 -49.342 0.00 0 H -ATOM 21590 C C . LEU H . 100 ? 20.707 -14.898 -49.095 0.00 0 H -ATOM 21591 O O . LEU H . 100 ? 20.420 -15.972 -49.618 0.00 0 H -ATOM 21592 C CB . LEU H . 100 ? 18.924 -13.473 -48.131 0.00 0 H -ATOM 21593 C CG . LEU H . 100 ? 17.706 -12.552 -48.242 0.00 0 H -ATOM 21594 C CD1 . LEU H . 100 ? 16.676 -12.945 -47.191 0.00 0 H -ATOM 21595 C CD2 . LEU H . 100 ? 18.105 -11.088 -48.110 0.00 0 H -ATOM 21596 N N . ALA H . 101 ? 21.768 -14.726 -48.307 0.00 0 H -ATOM 21597 C CA . ALA H . 101 ? 22.700 -15.818 -47.994 0.00 0 H -ATOM 21598 C C . ALA H . 101 ? 21.965 -17.032 -47.417 0.00 0 H -ATOM 21599 O O . ALA H . 101 ? 22.391 -18.184 -47.562 0.00 0 H -ATOM 21600 C CB . ALA H . 101 ? 23.782 -15.331 -47.037 0.00 0 H -ATOM 21601 N N . LEU H . 102 ? 20.827 -16.747 -46.805 0.00 0 H -ATOM 21602 C CA . LEU H . 102 ? 20.081 -17.699 -46.017 0.00 0 H -ATOM 21603 C C . LEU H . 102 ? 18.910 -18.341 -46.780 0.00 0 H -ATOM 21604 O O . LEU H . 102 ? 18.476 -19.447 -46.444 0.00 0 H -ATOM 21605 C CB . LEU H . 102 ? 19.583 -16.955 -44.772 0.00 0 H -ATOM 21606 C CG . LEU H . 102 ? 18.199 -17.281 -44.219 0.00 0 H -ATOM 21607 C CD1 . LEU H . 102 ? 18.338 -18.370 -43.167 0.00 0 H -ATOM 21608 C CD2 . LEU H . 102 ? 17.527 -16.045 -43.655 0.00 0 H -ATOM 21609 N N . TYR H . 103 ? 18.400 -17.643 -47.789 0.00 0 H -ATOM 21610 C CA . TYR H . 103 ? 17.193 -18.044 -48.515 0.00 0 H -ATOM 21611 C C . TYR H . 103 ? 17.338 -17.582 -49.967 0.00 0 H -ATOM 21612 O O . TYR H . 103 ? 17.182 -16.381 -50.283 0.00 0 H -ATOM 21613 C CB . TYR H . 103 ? 15.976 -17.375 -47.878 0.00 0 H -ATOM 21614 C CG . TYR H . 103 ? 14.605 -17.999 -48.115 0.00 0 H -ATOM 21615 C CD1 . TYR H . 103 ? 14.280 -19.264 -47.620 0.00 0 H -ATOM 21616 C CD2 . TYR H . 103 ? 13.603 -17.275 -48.755 0.00 0 H -ATOM 21617 C CE1 . TYR H . 103 ? 13.012 -19.808 -47.807 0.00 0 H -ATOM 21618 C CE2 . TYR H . 103 ? 12.331 -17.801 -48.936 0.00 0 H -ATOM 21619 C CZ . TYR H . 103 ? 12.036 -19.066 -48.467 0.00 0 H -ATOM 21620 O OH . TYR H . 103 ? 10.761 -19.566 -48.663 -2.14 0 H -ATOM 21621 N N . ALA H . 104 ? 17.637 -18.541 -50.842 0.00 0 H -ATOM 21622 C CA . ALA H . 104 ? 17.952 -18.246 -52.225 0.00 0 H -ATOM 21623 C C . ALA H . 104 ? 16.800 -18.576 -53.151 0.00 0 H -ATOM 21624 O O . ALA H . 104 ? 16.271 -19.680 -53.124 0.00 0 H -ATOM 21625 C CB . ALA H . 104 ? 19.213 -18.985 -52.655 0.00 0 H -ATOM 21626 N N . MET H . 105 ? 16.416 -17.592 -53.957 0.00 0 H -ATOM 21627 C CA . MET H . 105 ? 15.544 -17.777 -55.121 0.00 0 H -ATOM 21628 C C . MET H . 105 ? 14.121 -18.236 -54.811 0.00 0 H -ATOM 21629 O O . MET H . 105 ? 13.590 -19.152 -55.442 0.00 0 H -ATOM 21630 C CB . MET H . 105 ? 16.237 -18.634 -56.184 0.00 0 H -ATOM 21631 C CG . MET H . 105 ? 17.628 -18.119 -56.498 0.00 0 H -ATOM 21632 S SD . MET H . 105 ? 18.403 -18.913 -57.910 0.00 0 H -ATOM 21633 C CE . MET H . 105 ? 20.133 -18.566 -57.577 0.00 0 H -ATOM 21634 N N . ASP H . 106 ? 13.508 -17.571 -53.837 0.00 0 H -ATOM 21635 C CA . ASP H . 106 ? 12.116 -17.812 -53.472 0.00 0 H -ATOM 21636 C C . ASP H . 106 ? 11.208 -17.395 -54.606 0.00 0 H -ATOM 21637 O O . ASP H . 106 ? 10.336 -18.154 -55.017 -2.69 0 H -ATOM 21638 C CB . ASP H . 106 ? 11.724 -17.086 -52.171 0.00 0 H -ATOM 21639 C CG . ASP H . 106 ? 12.575 -15.834 -51.885 0.00 0 H -ATOM 21640 O OD1 . ASP H . 106 ? 13.375 -15.397 -52.740 0.00 0 H -ATOM 21641 O OD2 . ASP H . 106 ? 12.443 -15.272 -50.779 -1.07 0 H -ATOM 21642 N N . TYR H . 107 ? 11.443 -16.198 -55.126 0.00 0 H -ATOM 21643 C CA . TYR H . 107 ? 10.600 -15.628 -56.159 0.00 0 H -ATOM 21644 C C . TYR H . 107 ? 11.353 -15.460 -57.474 0.00 0 H -ATOM 21645 O O . TYR H . 107 ? 12.559 -15.215 -57.477 0.00 0 H -ATOM 21646 C CB . TYR H . 107 ? 10.024 -14.302 -55.661 0.00 0 H -ATOM 21647 C CG . TYR H . 107 ? 8.880 -14.502 -54.698 0.00 0 H -ATOM 21648 C CD1 . TYR H . 107 ? 7.563 -14.418 -55.142 0.00 0 H -ATOM 21649 C CD2 . TYR H . 107 ? 9.108 -14.810 -53.347 0.00 0 H -ATOM 21650 C CE1 . TYR H . 107 ? 6.498 -14.623 -54.276 0.00 0 H -ATOM 21651 C CE2 . TYR H . 107 ? 8.047 -15.021 -52.472 0.00 0 H -ATOM 21652 C CZ . TYR H . 107 ? 6.743 -14.923 -52.944 0.00 0 H -ATOM 21653 O OH . TYR H . 107 ? 5.665 -15.115 -52.112 -2.28 0 H -ATOM 21654 N N . TRP H . 108 ? 10.638 -15.608 -58.588 0.00 0 H -ATOM 21655 C CA . TRP H . 108 ? 11.232 -15.523 -59.923 0.00 0 H -ATOM 21656 C C . TRP H . 108 ? 10.397 -14.673 -60.822 0.00 0 H -ATOM 21657 O O . TRP H . 108 ? 9.169 -14.659 -60.711 -0.54 0 H -ATOM 21658 C CB . TRP H . 108 ? 11.335 -16.906 -60.559 0.00 0 H -ATOM 21659 C CG . TRP H . 108 ? 12.254 -17.896 -59.877 0.00 0 H -ATOM 21660 C CD1 . TRP H . 108 ? 12.150 -18.413 -58.590 0.00 0 H -ATOM 21661 C CD2 . TRP H . 108 ? 13.434 -18.561 -60.457 0.00 0 H -ATOM 21662 N NE1 . TRP H . 108 ? 13.160 -19.306 -58.334 0.00 0 H -ATOM 21663 C CE2 . TRP H . 108 ? 13.963 -19.443 -59.410 0.00 0 H -ATOM 21664 C CE3 . TRP H . 108 ? 14.086 -18.505 -61.687 0.00 0 H -ATOM 21665 C CZ2 . TRP H . 108 ? 15.092 -20.227 -59.610 0.00 0 H -ATOM 21666 C CZ3 . TRP H . 108 ? 15.221 -19.299 -61.875 0.00 0 H -ATOM 21667 C CH2 . TRP H . 108 ? 15.711 -20.140 -60.859 0.00 0 H -ATOM 21668 N N . GLY H . 109 ? 11.060 -13.967 -61.738 0.00 0 H -ATOM 21669 C CA . GLY H . 109 ? 10.377 -13.268 -62.827 0.00 0 H -ATOM 21670 C C . GLY H . 109 ? 9.858 -14.258 -63.857 0.00 0 H -ATOM 21671 O O . GLY H . 109 ? 10.172 -15.451 -63.799 0.00 0 H -ATOM 21672 N N . GLN H . 110 ? 9.067 -13.763 -64.807 0.00 0 H -ATOM 21673 C CA . GLN H . 110 ? 8.387 -14.630 -65.779 0.00 0 H -ATOM 21674 C C . GLN H . 110 ? 9.301 -15.159 -66.901 0.00 0 H -ATOM 21675 O O . GLN H . 110 ? 8.943 -16.109 -67.598 -2.28 0 H -ATOM 21676 C CB . GLN H . 110 ? 7.136 -13.947 -66.354 0.00 0 H -ATOM 21677 C CG . GLN H . 110 ? 7.356 -13.165 -67.637 0.00 0 H -ATOM 21678 C CD . GLN H . 110 ? 7.594 -11.682 -67.412 0.00 0 H -ATOM 21679 O OE1 . GLN H . 110 ? 8.183 -11.267 -66.411 0.00 0 H -ATOM 21680 N NE2 . GLN H . 110 ? 7.136 -10.870 -68.358 -1.68 0 H -ATOM 21681 N N . GLY H . 111 ? 10.472 -14.544 -67.061 0.00 0 H -ATOM 21682 C CA . GLY H . 111 ? 11.436 -14.934 -68.089 0.00 0 H -ATOM 21683 C C . GLY H . 111 ? 11.494 -13.976 -69.262 0.00 0 H -ATOM 21684 O O . GLY H . 111 ? 10.508 -13.325 -69.576 -1.21 0 H -ATOM 21685 N N . THR H . 112 ? 12.660 -13.880 -69.896 0.00 0 H -ATOM 21686 C CA . THR H . 112 ? 12.808 -13.136 -71.151 0.00 0 H -ATOM 21687 C C . THR H . 112 ? 13.663 -13.930 -72.137 0.00 0 H -ATOM 21688 O O . THR H . 112 ? 14.814 -14.292 -71.833 0.00 0 H -ATOM 21689 C CB . THR H . 112 ? 13.425 -11.733 -70.947 0.00 0 H -ATOM 21690 O OG1 . THR H . 112 ? 12.620 -10.980 -70.034 0.00 0 H -ATOM 21691 C CG2 . THR H . 112 ? 13.488 -10.979 -72.267 0.00 0 H -ATOM 21692 N N . SER H . 113 ? 13.095 -14.205 -73.312 -1.09 0 H -ATOM 21693 C CA . SER H . 113 ? 13.839 -14.907 -74.357 0.00 0 H -ATOM 21694 C C . SER H . 113 ? 14.574 -13.934 -75.262 0.00 0 H -ATOM 21695 O O . SER H . 113 ? 14.021 -12.944 -75.738 0.00 0 H -ATOM 21696 C CB . SER H . 113 ? 12.945 -15.837 -75.173 0.00 0 H -ATOM 21697 O OG . SER H . 113 ? 11.778 -15.163 -75.600 -0.81 0 H -ATOM 21698 N N . VAL H . 114 ? 15.847 -14.226 -75.448 0.00 0 H -ATOM 21699 C CA . VAL H . 114 ? 16.700 -13.522 -76.372 0.00 0 H -ATOM 21700 C C . VAL H . 114 ? 17.030 -14.506 -77.493 0.00 0 H -ATOM 21701 O O . VAL H . 114 ? 17.827 -15.439 -77.302 0.00 0 H -ATOM 21702 C CB . VAL H . 114 ? 18.011 -13.094 -75.691 0.00 0 H -ATOM 21703 C CG1 . VAL H . 114 ? 18.886 -12.315 -76.658 0.00 0 H -ATOM 21704 C CG2 . VAL H . 114 ? 17.721 -12.278 -74.444 0.00 0 H -ATOM 21705 N N . THR H . 115 ? 16.395 -14.313 -78.646 0.00 0 H -ATOM 21706 C CA . THR H . 115 ? 16.777 -15.032 -79.862 0.00 0 H -ATOM 21707 C C . THR H . 115 ? 17.741 -14.168 -80.688 0.00 0 H -ATOM 21708 O O . THR H . 115 ? 17.539 -12.958 -80.820 0.00 0 H -ATOM 21709 C CB . THR H . 115 ? 15.550 -15.448 -80.691 0.00 0 H -ATOM 21710 O OG1 . THR H . 115 ? 14.576 -14.399 -80.646 -1.07 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H -ATOM 21712 N N . VAL H . 116 ? 18.797 -14.790 -81.214 -1.09 0 H -ATOM 21713 C CA . VAL H . 116 ? 19.829 -14.078 -81.970 0.00 0 H -ATOM 21714 C C . VAL H . 116 ? 19.964 -14.616 -83.401 0.00 0 H -ATOM 21715 O O . VAL H . 116 ? 20.699 -15.581 -83.649 0.00 0 H -ATOM 21716 C CB . VAL H . 116 ? 21.196 -14.132 -81.253 0.00 0 H -ATOM 21717 C CG1 . VAL H . 116 ? 22.240 -13.329 -82.014 0.00 0 H -ATOM 21718 C CG2 . VAL H . 116 ? 21.076 -13.605 -79.835 0.00 0 H -ATOM 21719 N N . SER H . 117 ? 19.262 -13.983 -84.341 0.00 0 H -ATOM 21720 C CA . SER H . 117 ? 19.268 -14.426 -85.737 0.00 0 H -ATOM 21721 C C . SER H . 117 ? 19.354 -13.274 -86.740 0.00 0 H -ATOM 21722 O O . SER H . 117 ? 18.677 -12.253 -86.591 -3.21 0 H -ATOM 21723 C CB . SER H . 117 ? 18.031 -15.279 -86.025 0.00 0 H -ATOM 21724 O OG . SER H . 117 ? 18.108 -15.890 -87.303 -2.95 0 H -ATOM 21725 N N . SER H . 118 ? 20.184 -13.457 -87.766 0.00 0 H -ATOM 21726 C CA . SER H . 118 ? 20.314 -12.476 -88.844 0.00 0 H -ATOM 21727 C C . SER H . 118 ? 19.188 -12.645 -89.859 0.00 0 H -ATOM 21728 O O . SER H . 118 ? 19.328 -12.314 -91.037 -0.81 0 H -ATOM 21729 C CB . SER H . 118 ? 21.698 -12.554 -89.509 0.00 0 H -ATOM 21730 O OG . SER H . 118 ? 22.101 -13.894 -89.703 -0.95 0 H -ATOM 21731 N N . ALA H . 119 ? 18.061 -13.154 -89.376 0.00 0 H -ATOM 21732 C CA . ALA H . 119 ? 16.887 -13.366 -90.197 0.00 0 H -ATOM 21733 C C . ALA H . 119 ? 15.901 -12.243 -89.986 0.00 0 H -ATOM 21734 O O . ALA H . 119 ? 15.546 -11.927 -88.852 -3.62 0 H -ATOM 21735 C CB . ALA H . 119 ? 16.242 -14.691 -89.848 0.00 0 H -ATOM 21736 N N . LYS H . 120 ? 15.462 -11.641 -91.084 0.00 0 H -ATOM 21737 C CA . LYS H . 120 ? 14.417 -10.623 -91.055 0.00 0 H -ATOM 21738 C C . LYS H . 120 ? 13.057 -11.278 -90.816 0.00 0 H -ATOM 21739 O O . LYS H . 120 ? 12.932 -12.504 -90.906 0.00 0 H -ATOM 21740 C CB . LYS H . 120 ? 14.406 -9.833 -92.371 0.00 0 H -ATOM 21741 C CG . LYS H . 120 ? 14.875 -10.631 -93.580 0.00 0 H -ATOM 21742 C CD . LYS H . 120 ? 14.231 -10.170 -94.873 0.00 0 H -ATOM 21743 C CE . LYS H . 120 ? 14.653 -11.095 -96.004 0.00 0 H -ATOM 21744 N NZ . LYS H . 120 ? 14.100 -10.662 -97.314 0.00 0 H -ATOM 21745 N N . THR H . 121 ? 12.044 -10.466 -90.515 -1.09 0 H -ATOM 21746 C CA . THR H . 121 ? 10.683 -10.965 -90.378 0.00 0 H -ATOM 21747 C C . THR H . 121 ? 10.293 -11.668 -91.662 0.00 0 H -ATOM 21748 O O . THR H . 121 ? 10.711 -11.255 -92.745 0.00 0 H -ATOM 21749 C CB . THR H . 121 ? 9.693 -9.825 -90.084 0.00 0 H -ATOM 21750 O OG1 . THR H . 121 ? 10.027 -9.231 -88.828 -2.95 0 H -ATOM 21751 C CG2 . THR H . 121 ? 8.246 -10.327 -90.022 0.00 0 H -ATOM 21752 N N . THR H . 122 ? 9.525 -12.749 -91.535 0.00 0 H -ATOM 21753 C CA . THR H . 122 ? 8.969 -13.453 -92.693 0.00 0 H -ATOM 21754 C C . THR H . 122 ? 7.604 -14.076 -92.375 0.00 0 H -ATOM 21755 O O . THR H . 122 ? 7.442 -14.712 -91.328 0.00 0 H -ATOM 21756 C CB . THR H . 122 ? 9.918 -14.555 -93.197 0.00 0 H -ATOM 21757 O OG1 . THR H . 122 ? 11.279 -14.152 -92.989 -2.14 0 H -ATOM 21758 C CG2 . THR H . 122 ? 9.687 -14.816 -94.674 0.00 0 H -ATOM 21759 N N . PRO H . 123 ? 6.612 -13.887 -93.270 0.00 0 H -ATOM 21760 C CA . PRO H . 123 ? 5.353 -14.617 -93.113 0.00 0 H -ATOM 21761 C C . PRO H . 123 ? 5.549 -16.126 -93.329 0.00 0 H -ATOM 21762 O O . PRO H . 123 ? 6.473 -16.534 -94.045 -1.07 0 H -ATOM 21763 C CB . PRO H . 123 ? 4.457 -14.024 -94.211 0.00 0 H -ATOM 21764 C CG . PRO H . 123 ? 5.402 -13.462 -95.215 0.00 0 H -ATOM 21765 C CD . PRO H . 123 ? 6.562 -12.950 -94.408 0.00 0 H -ATOM 21766 N N . PRO H . 124 ? 4.698 -16.953 -92.698 0.00 0 H -ATOM 21767 C CA . PRO H . 124 ? 4.793 -18.392 -92.904 0.00 0 H -ATOM 21768 C C . PRO H . 124 ? 4.041 -18.844 -94.153 0.00 0 H -ATOM 21769 O O . PRO H . 124 ? 2.982 -18.296 -94.470 -1.07 0 H -ATOM 21770 C CB . PRO H . 124 ? 4.118 -18.957 -91.657 0.00 0 H -ATOM 21771 C CG . PRO H . 124 ? 3.100 -17.933 -91.285 0.00 0 H -ATOM 21772 C CD . PRO H . 124 ? 3.637 -16.598 -91.736 0.00 0 H -ATOM 21773 N N . SER H . 125 ? 4.588 -19.829 -94.857 0.00 0 H -ATOM 21774 C CA . SER H . 125 ? 3.852 -20.468 -95.941 0.00 0 H -ATOM 21775 C C . SER H . 125 ? 3.007 -21.610 -95.385 0.00 0 H -ATOM 21776 O O . SER H . 125 ? 3.475 -22.402 -94.559 0.00 0 H -ATOM 21777 C CB . SER H . 125 ? 4.795 -20.948 -97.039 0.00 0 H -ATOM 21778 O OG . SER H . 125 ? 5.161 -19.862 -97.867 0.00 0 H -ATOM 21779 N N . VAL H . 126 ? 1.754 -21.668 -95.822 -3.28 0 H -ATOM 21780 C CA . VAL H . 126 ? 0.803 -22.646 -95.302 0.00 0 H -ATOM 21781 C C . VAL H . 126 ? 0.411 -23.647 -96.383 0.00 0 H -ATOM 21782 O O . VAL H . 126 ? -0.330 -23.324 -97.313 -1.07 0 H -ATOM 21783 C CB . VAL H . 126 ? -0.453 -21.961 -94.718 0.00 0 H -ATOM 21784 C CG1 . VAL H . 126 ? -1.416 -22.985 -94.136 0.00 0 H -ATOM 21785 C CG2 . VAL H . 126 ? -0.055 -20.963 -93.648 0.00 0 H -ATOM 21786 N N . TYR H . 127 ? 0.916 -24.865 -96.256 0.00 0 H -ATOM 21787 C CA . TYR H . 127 ? 0.620 -25.901 -97.225 0.00 0 H -ATOM 21788 C C . TYR H . 127 ? -0.309 -26.959 -96.633 0.00 0 H -ATOM 21789 O O . TYR H . 127 ? -0.073 -27.428 -95.523 0.00 0 H -ATOM 21790 C CB . TYR H . 127 ? 1.909 -26.543 -97.712 0.00 0 H -ATOM 21791 C CG . TYR H . 127 ? 2.914 -25.572 -98.292 0.00 0 H -ATOM 21792 C CD1 . TYR H . 127 ? 2.594 -24.744 -99.369 0.00 0 H -ATOM 21793 C CD2 . TYR H . 127 ? 4.200 -25.507 -97.780 0.00 0 H -ATOM 21794 C CE1 . TYR H . 127 ? 3.529 -23.867 -99.905 0.00 0 H -ATOM 21795 C CE2 . TYR H . 127 ? 5.144 -24.637 -98.305 0.00 0 H -ATOM 21796 C CZ . TYR H . 127 ? 4.810 -23.823 -99.365 0.00 0 H -ATOM 21797 O OH . TYR H . 127 ? 5.778 -22.976 -99.863 -1.88 0 H -ATOM 21798 N N . PRO H . 128 ? -1.390 -27.311 -97.360 0.00 0 H -ATOM 21799 C CA . PRO H . 128 ? -2.283 -28.412 -96.982 0.00 0 H -ATOM 21800 C C . PRO H . 128 ? -1.594 -29.782 -96.911 0.00 0 H -ATOM 21801 O O . PRO H . 128 ? -0.670 -30.056 -97.673 -2.14 0 H -ATOM 21802 C CB . PRO H . 128 ? -3.334 -28.419 -98.107 0.00 0 H -ATOM 21803 C CG . PRO H . 128 ? -2.796 -27.540 -99.191 0.00 0 H -ATOM 21804 C CD . PRO H . 128 ? -1.942 -26.535 -98.487 0.00 0 H -ATOM 21805 N N . LEU H . 129 ? -2.047 -30.628 -95.993 0.00 0 H -ATOM 21806 C CA . LEU H . 129 ? -1.610 -32.021 -95.945 0.00 0 H -ATOM 21807 C C . LEU H . 129 ? -2.805 -32.982 -96.055 0.00 0 H -ATOM 21808 O O . LEU H . 129 ? -3.393 -33.380 -95.049 0.00 0 H -ATOM 21809 C CB . LEU H . 129 ? -0.794 -32.305 -94.676 0.00 0 H -ATOM 21810 C CG . LEU H . 129 ? 0.406 -31.426 -94.304 0.00 0 H -ATOM 21811 C CD1 . LEU H . 129 ? 1.023 -31.919 -93.006 0.00 0 H -ATOM 21812 C CD2 . LEU H . 129 ? 1.461 -31.386 -95.399 0.00 0 H -ATOM 21813 N N . ALA H . 130 ? -3.166 -33.324 -97.292 -2.19 0 H -ATOM 21814 C CA . ALA H . 130 ? -4.201 -34.320 -97.585 0.00 0 H -ATOM 21815 C C . ALA H . 130 ? -3.561 -35.705 -97.703 0.00 0 H -ATOM 21816 O O . ALA H . 130 ? -2.417 -35.810 -98.143 -1.07 0 H -ATOM 21817 C CB . ALA H . 130 ? -4.926 -33.958 -98.873 0.00 0 H -ATOM 21818 N N . PRO H . 131 ? -4.291 -36.776 -97.325 0.00 0 H -ATOM 21819 C CA . PRO H . 131 ? -3.632 -38.082 -97.329 0.00 0 H -ATOM 21820 C C . PRO H . 131 ? -3.391 -38.588 -98.750 0.00 0 H -ATOM 21821 O O . PRO H . 131 ? -4.138 -38.226 -99.670 -0.40 0 H -ATOM 21822 C CB . PRO H . 131 ? -4.637 -38.979 -96.607 0.00 0 H -ATOM 21823 C CG . PRO H . 131 ? -5.965 -38.366 -96.900 0.00 0 H -ATOM 21824 C CD . PRO H . 131 ? -5.739 -36.887 -97.052 0.00 0 H -ATOM 21825 N N . GLY H . 132 ? -2.348 -39.401 -98.922 -1.09 0 H -ATOM 21826 C CA . GLY H . 132 ? -2.066 -40.041-100.211 0.00 0 H -ATOM 21827 C C . GLY H . 132 ? -3.134 -41.057-100.597 0.00 0 H -ATOM 21828 O O . GLY H . 132 ? -3.465 -41.209-101.776 -0.95 0 H -ATOM 21829 N N . SER H . 133 ? -3.669 -41.742 -99.585 -2.19 0 H -ATOM 21830 C CA . SER H . 133 ? -4.715 -42.750 -99.750 0.00 0 H -ATOM 21831 C C . SER H . 133 ? -5.776 -42.587 -98.656 0.00 0 H -ATOM 21832 O O . SER H . 133 ? -5.491 -42.014 -97.596 -1.07 0 H -ATOM 21833 C CB . SER H . 133 ? -4.105 -44.149 -99.664 0.00 0 H -ATOM 21834 O OG . SER H . 133 ? -2.921 -44.246-100.436 -0.14 0 H -ATOM 21835 N N . ALA H . 134 ? -6.991 -43.088 -98.906 -0.84 0 H -ATOM 21836 C CA . ALA H . 134 ? -8.044 -43.118 -97.881 0.00 0 H -ATOM 21837 C C . ALA H . 134 ? -7.752 -44.235 -96.866 0.00 0 H -ATOM 21838 O O . ALA H . 134 ? -8.483 -45.226 -96.780 0.00 0 H -ATOM 21839 C CB . ALA H . 134 ? -9.416 -43.290 -98.520 0.00 0 H -ATOM 21840 N N . ALA H . 135 ? -6.673 -44.054 -96.101 0.00 0 H -ATOM 21841 C CA . ALA H . 135 ? -6.105 -45.109 -95.255 0.00 0 H -ATOM 21842 C C . ALA H . 135 ? -6.137 -44.767 -93.766 0.00 0 H -ATOM 21843 O O . ALA H . 135 ? -5.186 -44.202 -93.229 0.00 0 H -ATOM 21844 C CB . ALA H . 135 ? -4.680 -45.431 -95.700 0.00 0 H -ATOM 21845 N N . GLN H . 136 ? -7.232 -45.146 -93.110 -3.28 0 H -ATOM 21846 C CA . GLN H . 136 ? -7.482 -44.817 -91.702 0.00 0 H -ATOM 21847 C C . GLN H . 136 ? -7.325 -46.006 -90.752 0.00 0 H -ATOM 21848 O O . GLN H . 136 ? -7.987 -47.028 -90.924 -3.35 0 H -ATOM 21849 C CB . GLN H . 136 ? -8.883 -44.208 -91.537 0.00 0 H -ATOM 21850 C CG . GLN H . 136 ? -10.001 -44.885 -92.331 0.00 0 H -ATOM 21851 C CD . GLN H . 136 ? -10.270 -44.218 -93.672 0.00 0 H -ATOM 21852 O OE1 . GLN H . 136 ? -9.420 -43.507 -94.217 -2.14 0 H -ATOM 21853 N NE2 . GLN H . 136 ? -11.464 -44.444 -94.210 -1.26 0 H -ATOM 21854 N N . THR H . 137 ? -6.462 -45.856 -89.744 -1.09 0 H -ATOM 21855 C CA . THR H . 137 ? -6.221 -46.900 -88.727 0.00 0 H -ATOM 21856 C C . THR H . 137 ? -7.492 -47.213 -87.922 0.00 0 H -ATOM 21857 O O . THR H . 137 ? -7.614 -48.292 -87.327 -0.54 0 H -ATOM 21858 C CB . THR H . 137 ? -5.064 -46.523 -87.760 0.00 0 H -ATOM 21859 O OG1 . THR H . 137 ? -3.948 -46.021 -88.505 -1.07 0 H -ATOM 21860 C CG2 . THR H . 137 ? -4.604 -47.729 -86.932 0.00 0 H -ATOM 21861 N N . ASN H . 138 ? -8.430 -46.265 -87.907 0.00 0 H -ATOM 21862 C CA . ASN H . 138 ? -9.733 -46.480 -87.289 0.00 0 H -ATOM 21863 C C . ASN H . 138 ? -10.852 -45.803 -88.094 0.00 0 H -ATOM 21864 O O . ASN H . 138 ? -10.733 -45.615 -89.309 0.00 0 H -ATOM 21865 C CB . ASN H . 138 ? -9.716 -46.008 -85.829 0.00 0 H -ATOM 21866 C CG . ASN H . 138 ? -10.520 -46.913 -84.911 0.00 0 H -ATOM 21867 O OD1 . ASN H . 138 ? -11.622 -47.344 -85.253 -2.55 0 H -ATOM 21868 N ND2 . ASN H . 138 ? -9.972 -47.203 -83.734 -1.26 0 H -ATOM 21869 N N . SER H . 139 ? -11.941 -45.458 -87.417 0.00 0 H -ATOM 21870 C CA . SER H . 139 ? -13.011 -44.662 -88.006 0.00 0 H -ATOM 21871 C C . SER H . 139 ? -12.557 -43.204 -88.214 0.00 0 H -ATOM 21872 O O . SER H . 139 ? -13.337 -42.351 -88.653 0.00 0 H -ATOM 21873 C CB . SER H . 139 ? -14.244 -44.727 -87.098 0.00 0 H -ATOM 21874 O OG . SER H . 139 ? -15.214 -43.753 -87.442 0.00 0 H -ATOM 21875 N N . MET H . 140 ? -11.283 -42.943 -87.918 0.00 0 H -ATOM 21876 C CA . MET H . 140 ? -10.728 -41.591 -87.874 0.00 0 H -ATOM 21877 C C . MET H . 140 ? -9.676 -41.375 -88.966 0.00 0 H -ATOM 21878 O O . MET H . 140 ? -8.733 -42.161 -89.089 -3.21 0 H -ATOM 21879 C CB . MET H . 140 ? -10.085 -41.338 -86.501 0.00 0 H -ATOM 21880 C CG . MET H . 140 ? -10.838 -41.899 -85.298 0.00 0 H -ATOM 21881 S SD . MET H . 140 ? -12.029 -40.743 -84.596 0.00 0 H -ATOM 21882 C CE . MET H . 140 ? -10.970 -39.806 -83.493 0.00 0 H -ATOM 21883 N N . VAL H . 141 ? -9.843 -40.309 -89.748 0.00 0 H -ATOM 21884 C CA . VAL H . 141 ? -8.828 -39.867 -90.717 0.00 0 H -ATOM 21885 C C . VAL H . 141 ? -8.002 -38.689 -90.163 0.00 0 H -ATOM 21886 O O . VAL H . 141 ? -8.499 -37.881 -89.365 0.00 0 H -ATOM 21887 C CB . VAL H . 141 ? -9.460 -39.505 -92.088 0.00 0 H -ATOM 21888 C CG1 . VAL H . 141 ? -10.104 -38.125 -92.064 0.00 0 H -ATOM 21889 C CG2 . VAL H . 141 ? -8.424 -39.593 -93.200 0.00 0 H -ATOM 21890 N N . THR H . 142 ? -6.744 -38.598 -90.583 -2.19 0 H -ATOM 21891 C CA . THR H . 142 ? -5.864 -37.535 -90.129 0.00 0 H -ATOM 21892 C C . THR H . 142 ? -5.618 -36.524 -91.240 0.00 0 H -ATOM 21893 O O . THR H . 142 ? -5.354 -36.890 -92.381 0.00 0 H -ATOM 21894 C CB . THR H . 142 ? -4.544 -38.114 -89.587 0.00 0 H -ATOM 21895 O OG1 . THR H . 142 ? -4.828 -38.980 -88.480 -2.14 0 H -ATOM 21896 C CG2 . THR H . 142 ? -3.615 -37.020 -89.109 0.00 0 H -ATOM 21897 N N . LEU H . 143 ? -5.735 -35.247 -90.902 0.00 0 H -ATOM 21898 C CA . LEU H . 143 ? -5.428 -34.163 -91.834 0.00 0 H -ATOM 21899 C C . LEU H . 143 ? -4.403 -33.227 -91.217 0.00 0 H -ATOM 21900 O O . LEU H . 143 ? -4.272 -33.171 -89.998 0.00 0 H -ATOM 21901 C CB . LEU H . 143 ? -6.691 -33.386 -92.202 0.00 0 H -ATOM 21902 C CG . LEU H . 143 ? -7.782 -34.115 -92.982 0.00 0 H -ATOM 21903 C CD1 . LEU H . 143 ? -9.116 -33.402 -92.810 0.00 0 H -ATOM 21904 C CD2 . LEU H . 143 ? -7.406 -34.230 -94.452 0.00 0 H -ATOM 21905 N N . GLY H . 144 ? -3.685 -32.488 -92.058 0.00 0 H -ATOM 21906 C CA . GLY H . 144 ? -2.595 -31.652 -91.574 0.00 0 H -ATOM 21907 C C . GLY H . 144 ? -2.428 -30.303 -92.243 0.00 0 H -ATOM 21908 O O . GLY H . 144 ? -3.021 -30.032 -93.295 0.00 0 H -ATOM 21909 N N . CYS H . 145 ? -1.628 -29.454 -91.598 0.00 0 H -ATOM 21910 C CA . CYS H . 145 ? -1.152 -28.205 -92.177 0.00 0 H -ATOM 21911 C C . CYS H . 145 ? 0.327 -28.061 -91.905 0.00 0 H -ATOM 21912 O O . CYS H . 145 ? 0.790 -28.314 -90.794 0.00 0 H -ATOM 21913 C CB . CYS H . 145 ? -1.907 -27.001 -91.619 0.00 0 H -ATOM 21914 S SG . CYS H . 145 ? -3.193 -26.431 -92.749 0.00 0 H -ATOM 21915 N N . LEU H . 146 ? 1.066 -27.668 -92.933 0.00 0 H -ATOM 21916 C CA . LEU H . 146 ? 2.491 -27.431 -92.803 0.00 0 H -ATOM 21917 C C . LEU H . 146 ? 2.741 -25.944 -92.918 0.00 0 H -ATOM 21918 O O . LEU H . 146 ? 2.326 -25.303 -93.889 0.00 0 H -ATOM 21919 C CB . LEU H . 146 ? 3.286 -28.206 -93.857 0.00 0 H -ATOM 21920 C CG . LEU H . 146 ? 4.793 -27.935 -93.882 0.00 0 H -ATOM 21921 C CD1 . LEU H . 146 ? 5.497 -28.493 -92.652 0.00 0 H -ATOM 21922 C CD2 . LEU H . 146 ? 5.409 -28.489 -95.157 0.00 0 H -ATOM 21923 N N . VAL H . 147 ? 3.423 -25.411 -91.908 0.00 0 H -ATOM 21924 C CA . VAL H . 147 ? 3.656 -23.974 -91.761 0.00 0 H -ATOM 21925 C C . VAL H . 147 ? 5.164 -23.731 -91.750 0.00 0 H -ATOM 21926 O O . VAL H . 147 ? 5.843 -24.056 -90.774 0.00 0 H -ATOM 21927 C CB . VAL H . 147 ? 2.991 -23.453 -90.465 0.00 0 H -ATOM 21928 C CG1 . VAL H . 147 ? 3.415 -22.033 -90.159 0.00 0 H -ATOM 21929 C CG2 . VAL H . 147 ? 1.476 -23.535 -90.568 0.00 0 H -ATOM 21930 N N . LYS H . 148 ? 5.699 -23.185 -92.838 0.00 0 H -ATOM 21931 C CA . LYS H . 148 ? 7.158 -23.146 -92.968 0.00 0 H -ATOM 21932 C C . LYS H . 148 ? 7.759 -21.865 -93.543 0.00 0 H -ATOM 21933 O O . LYS H . 148 ? 7.132 -21.170 -94.352 -4.29 0 H -ATOM 21934 C CB . LYS H . 148 ? 7.675 -24.383 -93.724 0.00 0 H -ATOM 21935 C CG . LYS H . 148 ? 7.664 -24.308 -95.249 0.00 0 H -ATOM 21936 C CD . LYS H . 148 ? 8.065 -25.637 -95.889 0.00 0 H -ATOM 21937 C CE . LYS H . 148 ? 9.411 -26.162 -95.400 0.00 0 H -ATOM 21938 N NZ . LYS H . 148 ? 10.575 -25.442 -95.977 0.00 0 H -ATOM 21939 N N . GLY H . 149 ? 8.982 -21.580 -93.096 0.00 0 H -ATOM 21940 C CA . GLY H . 149 ? 9.770 -20.448 -93.572 0.00 0 H -ATOM 21941 C C . GLY H . 149 ? 9.605 -19.130 -92.829 0.00 0 H -ATOM 21942 O O . GLY H . 149 ? 10.062 -18.095 -93.322 -0.40 0 H -ATOM 21943 N N . TYR H . 150 ? 8.985 -19.165 -91.646 0.00 0 H -ATOM 21944 C CA . TYR H . 150 ? 8.598 -17.941 -90.918 0.00 0 H -ATOM 21945 C C . TYR H . 150 ? 9.566 -17.500 -89.821 0.00 0 H -ATOM 21946 O O . TYR H . 150 ? 10.371 -18.288 -89.335 0.00 0 H -ATOM 21947 C CB . TYR H . 150 ? 7.190 -18.084 -90.330 0.00 0 H -ATOM 21948 C CG . TYR H . 150 ? 7.076 -19.114 -89.227 0.00 0 H -ATOM 21949 C CD1 . TYR H . 150 ? 7.176 -18.744 -87.888 0.00 0 H -ATOM 21950 C CD2 . TYR H . 150 ? 6.867 -20.457 -89.522 0.00 0 H -ATOM 21951 C CE1 . TYR H . 150 ? 7.075 -19.681 -86.875 0.00 0 H -ATOM 21952 C CE2 . TYR H . 150 ? 6.769 -21.405 -88.514 0.00 0 H -ATOM 21953 C CZ . TYR H . 150 ? 6.871 -21.009 -87.195 0.00 0 H -ATOM 21954 O OH . TYR H . 150 ? 6.772 -21.946 -86.198 0.00 0 H -ATOM 21955 N N . PHE H . 151 ? 9.456 -16.229 -89.439 0.00 0 H -ATOM 21956 C CA . PHE H . 151 ? 10.278 -15.609 -88.398 0.00 0 H -ATOM 21957 C C . PHE H . 151 ? 9.550 -14.373 -87.879 0.00 0 H -ATOM 21958 O O . PHE H . 151 ? 9.125 -13.539 -88.677 0.00 0 H -ATOM 21959 C CB . PHE H . 151 ? 11.627 -15.179 -88.967 0.00 0 H -ATOM 21960 C CG . PHE H . 151 ? 12.655 -14.863 -87.923 0.00 0 H -ATOM 21961 C CD1 . PHE H . 151 ? 12.650 -13.639 -87.261 0.00 0 H -ATOM 21962 C CD2 . PHE H . 151 ? 13.647 -15.788 -87.607 0.00 0 H -ATOM 21963 C CE1 . PHE H . 151 ? 13.608 -13.352 -86.297 0.00 0 H -ATOM 21964 C CE2 . PHE H . 151 ? 14.608 -15.508 -86.646 0.00 0 H -ATOM 21965 C CZ . PHE H . 151 ? 14.590 -14.287 -85.992 0.00 0 H -ATOM 21966 N N . PRO H . 152 ? 9.430 -14.223 -86.546 0.00 0 H -ATOM 21967 C CA . PRO H . 152 ? 9.989 -15.024 -85.470 0.00 0 H -ATOM 21968 C C . PRO H . 152 ? 8.985 -16.001 -84.860 0.00 0 H -ATOM 21969 O O . PRO H . 152 ? 7.965 -16.298 -85.474 0.00 0 H -ATOM 21970 C CB . PRO H . 152 ? 10.368 -13.962 -84.442 0.00 0 H -ATOM 21971 C CG . PRO H . 152 ? 9.344 -12.885 -84.636 0.00 0 H -ATOM 21972 C CD . PRO H . 152 ? 8.721 -13.055 -86.000 0.00 0 H -ATOM 21973 N N . GLU H . 153 ? 9.268 -16.433 -83.633 0.00 0 H -ATOM 21974 C CA . GLU H . 153 ? 8.660 -17.622 -83.028 0.00 0 H -ATOM 21975 C C . GLU H . 153 ? 7.128 -17.747 -82.995 0.00 0 H -ATOM 21976 O O . GLU H . 153 ? 6.601 -18.776 -83.431 -0.40 0 H -ATOM 21977 C CB . GLU H . 153 ? 9.254 -17.888 -81.631 0.00 0 H -ATOM 21978 C CG . GLU H . 153 ? 8.855 -19.224 -81.006 0.00 0 H -ATOM 21979 C CD . GLU H . 153 ? 9.152 -20.431 -81.893 0.00 0 H -ATOM 21980 O OE1 . GLU H . 153 ? 10.028 -20.334 -82.781 0.00 0 H -ATOM 21981 O OE2 . GLU H . 153 ? 8.508 -21.487 -81.698 -2.95 0 H -ATOM 21982 N N . PRO H . 154 ? 6.409 -16.728 -82.480 0.00 0 H -ATOM 21983 C CA . PRO H . 154 ? 4.984 -16.988 -82.237 0.00 0 H -ATOM 21984 C C . PRO H . 154 ? 4.195 -17.223 -83.525 0.00 0 H -ATOM 21985 O O . PRO H . 154 ? 4.294 -16.433 -84.462 0.00 0 H -ATOM 21986 C CB . PRO H . 154 ? 4.494 -15.717 -81.532 0.00 0 H -ATOM 21987 C CG . PRO H . 154 ? 5.721 -14.919 -81.221 0.00 0 H -ATOM 21988 C CD . PRO H . 154 ? 6.764 -15.326 -82.208 0.00 0 H -ATOM 21989 N N . VAL H . 155 ? 3.456 -18.330 -83.555 -1.09 0 H -ATOM 21990 C CA . VAL H . 155 ? 2.499 -18.674 -84.605 0.00 0 H -ATOM 21991 C C . VAL H . 155 ? 1.417 -19.527 -83.939 0.00 0 H -ATOM 21992 O O . VAL H . 155 ? 1.727 -20.397 -83.121 -1.21 0 H -ATOM 21993 C CB . VAL H . 155 ? 3.180 -19.464 -85.754 0.00 0 H -ATOM 21994 C CG1 . VAL H . 155 ? 2.257 -20.514 -86.354 0.00 0 H -ATOM 21995 C CG2 . VAL H . 155 ? 3.659 -18.529 -86.849 0.00 0 H -ATOM 21996 N N . THR H . 156 ? 0.151 -19.270 -84.261 0.00 0 H -ATOM 21997 C CA . THR H . 156 ? -0.942 -20.089 -83.725 0.00 0 H -ATOM 21998 C C . THR H . 156 ? -1.700 -20.827 -84.831 0.00 0 H -ATOM 21999 O O . THR H . 156 ? -1.928 -20.282 -85.919 0.00 0 H -ATOM 22000 C CB . THR H . 156 ? -1.945 -19.269 -82.876 0.00 0 H -ATOM 22001 O OG1 . THR H . 156 ? -2.459 -18.179 -83.653 -0.14 0 H -ATOM 22002 C CG2 . THR H . 156 ? -1.288 -18.736 -81.601 0.00 0 H -ATOM 22003 N N . VAL H . 157 ? -2.091 -22.066 -84.530 -1.09 0 H -ATOM 22004 C CA . VAL H . 157 ? -2.825 -22.915 -85.466 0.00 0 H -ATOM 22005 C C . VAL H . 157 ? -4.184 -23.330 -84.891 0.00 0 H -ATOM 22006 O O . VAL H . 157 ? -4.268 -23.857 -83.779 0.00 0 H -ATOM 22007 C CB . VAL H . 157 ? -1.999 -24.158 -85.877 0.00 0 H -ATOM 22008 C CG1 . VAL H . 157 ? -2.847 -25.140 -86.679 0.00 0 H -ATOM 22009 C CG2 . VAL H . 157 ? -0.768 -23.742 -86.672 0.00 0 H -ATOM 22010 N N . THR H . 158 ? -5.241 -23.089 -85.665 0.00 0 H -ATOM 22011 C CA . THR H . 158 ? -6.601 -23.389 -85.242 0.00 0 H -ATOM 22012 C C . THR H . 158 ? -7.354 -24.126 -86.337 0.00 0 H -ATOM 22013 O O . THR H . 158 ? -7.160 -23.861 -87.525 0.00 0 H -ATOM 22014 C CB . THR H . 158 ? -7.387 -22.106 -84.937 0.00 0 H -ATOM 22015 O OG1 . THR H . 158 ? -6.476 -21.027 -84.687 -2.28 0 H -ATOM 22016 C CG2 . THR H . 158 ? -8.278 -22.311 -83.734 0.00 0 H -ATOM 22017 N N . TRP H . 159 ? -8.231 -25.038 -85.933 0.00 0 H -ATOM 22018 C CA . TRP H . 159 ? -9.029 -25.786 -86.893 0.00 0 H -ATOM 22019 C C . TRP H . 159 ? -10.474 -25.358 -86.865 0.00 0 H -ATOM 22020 O O . TRP H . 159 ? -11.206 -25.637 -85.906 0.00 0 H -ATOM 22021 C CB . TRP H . 159 ? -8.867 -27.289 -86.677 0.00 0 H -ATOM 22022 C CG . TRP H . 159 ? -7.453 -27.771 -86.923 0.00 0 H -ATOM 22023 C CD1 . TRP H . 159 ? -6.452 -27.993 -85.977 0.00 0 H -ATOM 22024 C CD2 . TRP H . 159 ? -6.830 -28.096 -88.216 0.00 0 H -ATOM 22025 N NE1 . TRP H . 159 ? -5.295 -28.423 -86.578 0.00 0 H -ATOM 22026 C CE2 . TRP H . 159 ? -5.453 -28.507 -87.917 0.00 0 H -ATOM 22027 C CE3 . TRP H . 159 ? -7.261 -28.096 -89.538 0.00 0 H -ATOM 22028 C CZ2 . TRP H . 159 ? -4.569 -28.892 -88.913 0.00 0 H -ATOM 22029 C CZ3 . TRP H . 159 ? -6.359 -28.483 -90.533 0.00 0 H -ATOM 22030 C CH2 . TRP H . 159 ? -5.048 -28.873 -90.226 0.00 0 H -ATOM 22031 N N . ASN H . 160 ? -10.876 -24.667 -87.933 0.00 0 H -ATOM 22032 C CA . ASN H . 160 ? -12.228 -24.123 -88.105 0.00 0 H -ATOM 22033 C C . ASN H . 160 ? -12.637 -23.161 -86.991 0.00 0 H -ATOM 22034 O O . ASN H . 160 ? -13.428 -23.511 -86.108 0.00 0 H -ATOM 22035 C CB . ASN H . 160 ? -13.261 -25.242 -88.299 0.00 0 H -ATOM 22036 C CG . ASN H . 160 ? -13.173 -25.885 -89.671 0.00 0 H -ATOM 22037 O OD1 . ASN H . 160 ? -13.237 -25.204 -90.700 0.00 0 H -ATOM 22038 N ND2 . ASN H . 160 ? -13.036 -27.207 -89.694 0.00 0 H -ATOM 22039 N N . SER H . 161 ? -12.075 -21.950 -87.049 -0.42 0 H -ATOM 22040 C CA . SER H . 161 ? -12.303 -20.889 -86.057 0.00 0 H -ATOM 22041 C C . SER H . 161 ? -11.738 -21.251 -84.679 0.00 0 H -ATOM 22042 O O . SER H . 161 ? -11.205 -20.394 -83.964 -2.69 0 H -ATOM 22043 C CB . SER H . 161 ? -13.798 -20.553 -85.939 0.00 0 H -ATOM 22044 O OG . SER H . 161 ? -14.459 -20.700 -87.184 -0.54 0 H -ATOM 22045 N N . GLY H . 162 ? -11.855 -22.531 -84.334 0.00 0 H -ATOM 22046 C CA . GLY H . 162 ? -11.566 -23.038 -82.999 0.00 0 H -ATOM 22047 C C . GLY H . 162 ? -12.618 -24.045 -82.571 0.00 0 H -ATOM 22048 O O . GLY H . 162 ? -12.554 -24.575 -81.457 0.00 0 H -ATOM 22049 N N . SER H . 163 ? -13.578 -24.308 -83.466 0.00 0 H -ATOM 22050 C CA . SER H . 163 ? -14.690 -25.244 -83.225 0.00 0 H -ATOM 22051 C C . SER H . 163 ? -14.202 -26.662 -82.943 0.00 0 H -ATOM 22052 O O . SER H . 163 ? -14.857 -27.430 -82.231 0.00 0 H -ATOM 22053 C CB . SER H . 163 ? -15.639 -25.285 -84.427 0.00 0 H -ATOM 22054 O OG . SER H . 163 ? -15.985 -23.986 -84.862 0.00 0 H -ATOM 22055 N N . LEU H . 164 ? -13.052 -26.993 -83.520 0.00 0 H -ATOM 22056 C CA . LEU H . 164 ? -12.461 -28.312 -83.413 0.00 0 H -ATOM 22057 C C . LEU H . 164 ? -11.114 -28.171 -82.718 0.00 0 H -ATOM 22058 O O . LEU H . 164 ? -10.206 -27.519 -83.238 -2.14 0 H -ATOM 22059 C CB . LEU H . 164 ? -12.305 -28.904 -84.817 0.00 0 H -ATOM 22060 C CG . LEU H . 164 ? -11.885 -30.356 -85.056 0.00 0 H -ATOM 22061 C CD1 . LEU H . 164 ? -12.865 -31.363 -84.465 0.00 0 H -ATOM 22062 C CD2 . LEU H . 164 ? -11.743 -30.560 -86.555 0.00 0 H -ATOM 22063 N N . SER H . 165 ? -11.003 -28.764 -81.531 -1.09 0 H -ATOM 22064 C CA . SER H . 165 ? -9.776 -28.684 -80.737 0.00 0 H -ATOM 22065 C C . SER H . 165 ? -9.319 -30.055 -80.254 0.00 0 H -ATOM 22066 O O . SER H . 165 ? -8.117 -30.306 -80.132 0.00 0 H -ATOM 22067 C CB . SER H . 165 ? -9.953 -27.737 -79.543 0.00 0 H -ATOM 22068 O OG . SER H . 165 ? -10.740 -28.328 -78.519 -2.95 0 H -ATOM 22069 N N . SER H . 166 ? -10.281 -30.930 -79.970 0.00 0 H -ATOM 22070 C CA . SER H . 166 ? -9.980 -32.288 -79.531 0.00 0 H -ATOM 22071 C C . SER H . 166 ? -9.388 -33.089 -80.688 0.00 0 H -ATOM 22072 O O . SER H . 166 ? -9.832 -32.963 -81.832 -1.07 0 H -ATOM 22073 C CB . SER H . 166 ? -11.236 -32.976 -78.985 0.00 0 H -ATOM 22074 O OG . SER H . 166 ? -10.900 -34.032 -78.096 -1.62 0 H -ATOM 22075 N N . GLY H . 167 ? -8.375 -33.896 -80.382 -3.03 0 H -ATOM 22076 C CA . GLY H . 167 ? -7.685 -34.693 -81.392 0.00 0 H -ATOM 22077 C C . GLY H . 167 ? -6.834 -33.838 -82.311 0.00 0 H -ATOM 22078 O O . GLY H . 167 ? -6.889 -33.981 -83.536 0.00 0 H -ATOM 22079 N N . VAL H . 168 ? -6.060 -32.931 -81.715 -1.09 0 H -ATOM 22080 C CA . VAL H . 168 ? -5.138 -32.075 -82.466 0.00 0 H -ATOM 22081 C C . VAL H . 168 ? -3.721 -32.157 -81.883 0.00 0 H -ATOM 22082 O O . VAL H . 168 ? -3.534 -32.309 -80.675 -1.62 0 H -ATOM 22083 C CB . VAL H . 168 ? -5.636 -30.613 -82.549 0.00 0 H -ATOM 22084 C CG1 . VAL H . 168 ? -4.658 -29.745 -83.326 0.00 0 H -ATOM 22085 C CG2 . VAL H . 168 ? -7.001 -30.552 -83.217 0.00 0 H -ATOM 22086 N N . HIS H . 169 ? -2.733 -32.108 -82.770 0.00 0 H -ATOM 22087 C CA . HIS H . 169 ? -1.337 -32.000 -82.378 0.00 0 H -ATOM 22088 C C . HIS H . 169 ? -0.650 -30.940 -83.201 0.00 0 H -ATOM 22089 O O . HIS H . 169 ? -0.657 -30.983 -84.440 0.00 0 H -ATOM 22090 C CB . HIS H . 169 ? -0.617 -33.327 -82.525 0.00 0 H -ATOM 22091 C CG . HIS H . 169 ? -1.050 -34.366 -81.536 0.00 0 H -ATOM 22092 N ND1 . HIS H . 169 ? -1.976 -35.294 -81.826 0.00 0 H -ATOM 22093 C CD2 . HIS H . 169 ? -0.644 -34.608 -80.227 0.00 0 H -ATOM 22094 C CE1 . HIS H . 169 ? -2.155 -36.098 -80.761 0.00 0 H -ATOM 22095 N NE2 . HIS H . 169 ? -1.336 -35.681 -79.783 -1.09 0 H -ATOM 22096 N N . THR H . 170 ? -0.062 -29.973 -82.503 -0.42 0 H -ATOM 22097 C CA . THR H . 170 ? 0.657 -28.878 -83.124 0.00 0 H -ATOM 22098 C C . THR H . 170 ? 2.047 -28.893 -82.486 0.00 0 H -ATOM 22099 O O . THR H . 170 ? 2.191 -28.812 -81.269 -0.95 0 H -ATOM 22100 C CB . THR H . 170 ? -0.106 -27.552 -82.929 0.00 0 H -ATOM 22101 O OG1 . THR H . 170 ? -1.508 -27.794 -83.092 -1.21 0 H -ATOM 22102 C CG2 . THR H . 170 ? 0.317 -26.503 -83.942 0.00 0 H -ATOM 22103 N N . PHE H . 171 ? 3.066 -29.033 -83.319 0.00 0 H -ATOM 22104 C CA . PHE H . 171 ? 4.355 -29.493 -82.848 0.00 0 H -ATOM 22105 C C . PHE H . 171 ? 5.295 -28.340 -82.590 0.00 0 H -ATOM 22106 O O . PHE H . 171 ? 5.197 -27.321 -83.254 -4.29 0 H -ATOM 22107 C CB . PHE H . 171 ? 4.955 -30.465 -83.877 0.00 0 H -ATOM 22108 C CG . PHE H . 171 ? 4.225 -31.781 -83.960 0.00 0 H -ATOM 22109 C CD1 . PHE H . 171 ? 3.070 -31.906 -84.733 0.00 0 H -ATOM 22110 C CD2 . PHE H . 171 ? 4.676 -32.883 -83.246 0.00 0 H -ATOM 22111 C CE1 . PHE H . 171 ? 2.382 -33.104 -84.792 0.00 0 H -ATOM 22112 C CE2 . PHE H . 171 ? 3.991 -34.079 -83.298 0.00 0 H -ATOM 22113 C CZ . PHE H . 171 ? 2.846 -34.193 -84.075 0.00 0 H -ATOM 22114 N N . PRO H . 172 ? 6.212 -28.490 -81.616 0.00 0 H -ATOM 22115 C CA . PRO H . 172 ? 7.242 -27.478 -81.441 0.00 0 H -ATOM 22116 C C . PRO H . 172 ? 7.892 -27.102 -82.763 0.00 0 H -ATOM 22117 O O . PRO H . 172 ? 8.371 -27.975 -83.482 0.00 0 H -ATOM 22118 C CB . PRO H . 172 ? 8.255 -28.187 -80.540 0.00 0 H -ATOM 22119 C CG . PRO H . 172 ? 7.395 -29.016 -79.663 0.00 0 H -ATOM 22120 C CD . PRO H . 172 ? 6.295 -29.523 -80.564 0.00 0 H -ATOM 22121 N N . ALA H . 173 ? 7.882 -25.810 -83.080 -1.09 0 H -ATOM 22122 C CA . ALA H . 173 ? 8.592 -25.290 -84.251 0.00 0 H -ATOM 22123 C C . ALA H . 173 ? 10.073 -25.631 -84.189 0.00 0 H -ATOM 22124 O O . ALA H . 173 ? 10.648 -25.776 -83.103 -0.14 0 H -ATOM 22125 C CB . ALA H . 173 ? 8.400 -23.790 -84.381 0.00 0 H -ATOM 22126 N N . VAL H . 174 ? 10.667 -25.784 -85.368 0.00 0 H -ATOM 22127 C CA . VAL H . 174 ? 12.071 -26.129 -85.496 0.00 0 H -ATOM 22128 C C . VAL H . 174 ? 12.729 -25.145 -86.466 0.00 0 H -ATOM 22129 O O . VAL H . 174 ? 12.042 -24.414 -87.193 0.00 0 H -ATOM 22130 C CB . VAL H . 174 ? 12.241 -27.609 -85.911 0.00 0 H -ATOM 22131 C CG1 . VAL H . 174 ? 13.690 -27.955 -86.195 0.00 0 H -ATOM 22132 C CG2 . VAL H . 174 ? 11.739 -28.518 -84.802 0.00 0 H -ATOM 22133 N N . LEU H . 175 ? 14.058 -25.114 -86.452 -2.19 0 H -ATOM 22134 C CA . LEU H . 175 ? 14.835 -24.202 -87.277 0.00 0 H -ATOM 22135 C C . LEU H . 175 ? 15.204 -24.817 -88.632 0.00 0 H -ATOM 22136 O O . LEU H . 175 ? 16.078 -25.682 -88.705 0.00 0 H -ATOM 22137 C CB . LEU H . 175 ? 16.093 -23.798 -86.516 0.00 0 H -ATOM 22138 C CG . LEU H . 175 ? 16.610 -22.387 -86.760 0.00 0 H -ATOM 22139 C CD1 . LEU H . 175 ? 15.681 -21.358 -86.119 0.00 0 H -ATOM 22140 C CD2 . LEU H . 175 ? 18.038 -22.265 -86.238 0.00 0 H -ATOM 22141 N N . GLN H . 176 ? 14.541 -24.360 -89.697 0.00 0 H -ATOM 22142 C CA . GLN H . 176 ? 14.755 -24.897 -91.053 0.00 0 H -ATOM 22143 C C . GLN H . 176 ? 16.159 -24.600 -91.598 0.00 0 H -ATOM 22144 O O . GLN H . 176 ? 16.872 -25.528 -91.990 0.00 0 H -ATOM 22145 C CB . GLN H . 176 ? 13.658 -24.429 -92.030 0.00 0 H -ATOM 22146 C CG . GLN H . 176 ? 13.612 -25.183 -93.362 0.00 0 H -ATOM 22147 C CD . GLN H . 176 ? 12.925 -26.549 -93.285 0.00 0 H -ATOM 22148 O OE1 . GLN H . 176 ? 11.721 -26.644 -93.048 0.00 0 H -ATOM 22149 N NE2 . GLN H . 176 ? 13.691 -27.609 -93.519 0.00 0 H -ATOM 22150 N N . SER H . 177 ? 16.546 -23.322 -91.626 0.00 0 H -ATOM 22151 C CA . SER H . 177 ? 17.937 -22.927 -91.921 0.00 0 H -ATOM 22152 C C . SER H . 177 ? 18.285 -21.574 -91.295 0.00 0 H -ATOM 22153 O O . SER H . 177 ? 19.445 -21.286 -90.997 0.00 0 H -ATOM 22154 C CB . SER H . 177 ? 18.207 -22.902 -93.426 0.00 0 H -ATOM 22155 O OG . SER H . 177 ? 17.512 -21.839 -94.046 -5.36 0 H -ATOM 22156 N N . ASP H . 178 ? 17.265 -20.741 -91.139 0.00 0 H -ATOM 22157 C CA . ASP H . 178 ? 17.326 -19.535 -90.323 0.00 0 H -ATOM 22158 C C . ASP H . 178 ? 15.892 -19.046 -90.134 0.00 0 H -ATOM 22159 O O . ASP H . 178 ? 15.653 -17.983 -89.567 0.00 0 H -ATOM 22160 C CB . ASP H . 178 ? 18.242 -18.454 -90.938 0.00 0 H -ATOM 22161 C CG . ASP H . 178 ? 17.657 -17.808 -92.194 0.00 0 H -ATOM 22162 O OD1 . ASP H . 178 ? 17.930 -16.606 -92.419 -6.17 0 H -ATOM 22163 O OD2 . ASP H . 178 ? 16.936 -18.491 -92.960 0.00 0 H -ATOM 22164 N N . LEU H . 179 ? 14.948 -19.849 -90.625 0.00 0 H -ATOM 22165 C CA . LEU H . 179 ? 13.518 -19.586 -90.506 0.00 0 H -ATOM 22166 C C . LEU H . 179 ? 12.855 -20.799 -89.869 0.00 0 H -ATOM 22167 O O . LEU H . 179 ? 13.423 -21.888 -89.865 0.00 0 H -ATOM 22168 C CB . LEU H . 179 ? 12.897 -19.325 -91.879 0.00 0 H -ATOM 22169 C CG . LEU H . 179 ? 13.526 -18.299 -92.824 0.00 0 H -ATOM 22170 C CD1 . LEU H . 179 ? 13.232 -18.665 -94.268 0.00 0 H -ATOM 22171 C CD2 . LEU H . 179 ? 13.054 -16.888 -92.515 0.00 0 H -ATOM 22172 N N . TYR H . 180 ? 11.650 -20.609 -89.343 0.00 0 H -ATOM 22173 C CA . TYR H . 180 ? 10.979 -21.648 -88.558 0.00 0 H -ATOM 22174 C C . TYR H . 180 ? 10.011 -22.497 -89.366 0.00 0 H -ATOM 22175 O O . TYR H . 180 ? 9.410 -22.028 -90.333 0.00 0 H -ATOM 22176 C CB . TYR H . 180 ? 10.258 -21.041 -87.341 0.00 0 H -ATOM 22177 C CG . TYR H . 180 ? 11.193 -20.538 -86.262 0.00 0 H -ATOM 22178 C CD1 . TYR H . 180 ? 11.977 -21.425 -85.518 0.00 0 H -ATOM 22179 C CD2 . TYR H . 180 ? 11.302 -19.175 -85.987 0.00 0 H -ATOM 22180 C CE1 . TYR H . 180 ? 12.842 -20.967 -84.536 0.00 0 H -ATOM 22181 C CE2 . TYR H . 180 ? 12.166 -18.707 -85.002 0.00 0 H -ATOM 22182 C CZ . TYR H . 180 ? 12.934 -19.607 -84.284 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 22184 N N . THR H . 181 ? 9.875 -23.753 -88.952 0.00 0 H -ATOM 22185 C CA . THR H . 181 ? 8.921 -24.686 -89.544 0.00 0 H -ATOM 22186 C C . THR H . 181 ? 8.213 -25.470 -88.447 0.00 0 H -ATOM 22187 O O . THR H . 181 ? 8.845 -25.914 -87.479 -2.14 0 H -ATOM 22188 C CB . THR H . 181 ? 9.621 -25.677 -90.491 0.00 0 H -ATOM 22189 O OG1 . THR H . 181 ? 10.251 -24.952 -91.552 0.00 0 H -ATOM 22190 C CG2 . THR H . 181 ? 8.630 -26.676 -91.081 0.00 0 H -ATOM 22191 N N . LEU H . 182 ? 6.903 -25.624 -88.602 0.00 0 H -ATOM 22192 C CA . LEU H . 182 ? 6.124 -26.523 -87.774 0.00 0 H -ATOM 22193 C C . LEU H . 182 ? 4.942 -27.022 -88.596 0.00 0 H -ATOM 22194 O O . LEU H . 182 ? 4.546 -26.386 -89.579 0.00 0 H -ATOM 22195 C CB . LEU H . 182 ? 5.635 -25.804 -86.513 0.00 0 H -ATOM 22196 C CG . LEU H . 182 ? 4.269 -25.102 -86.568 0.00 0 H -ATOM 22197 C CD1 . LEU H . 182 ? 3.184 -25.998 -85.984 0.00 0 H -ATOM 22198 C CD2 . LEU H . 182 ? 4.304 -23.777 -85.829 0.00 0 H -ATOM 22199 N N . SER H . 183 ? 4.372 -28.152 -88.193 -2.19 0 H -ATOM 22200 C CA . SER H . 183 ? 3.123 -28.615 -88.787 0.00 0 H -ATOM 22201 C C . SER H . 183 ? 2.123 -29.052 -87.718 0.00 0 H -ATOM 22202 O O . SER H . 183 ? 2.491 -29.249 -86.547 0.00 0 H -ATOM 22203 C CB . SER H . 183 ? 3.378 -29.738 -89.797 0.00 0 H -ATOM 22204 O OG . SER H . 183 ? 4.043 -30.826 -89.189 0.00 0 H -ATOM 22205 N N . SER H . 184 ? 0.863 -29.197 -88.126 0.00 0 H -ATOM 22206 C CA . SER H . 184 ? -0.201 -29.561 -87.205 0.00 0 H -ATOM 22207 C C . SER H . 184 ? -1.137 -30.616 -87.788 0.00 0 H -ATOM 22208 O O . SER H . 184 ? -1.666 -30.444 -88.889 0.00 0 H -ATOM 22209 C CB . SER H . 184 ? -0.996 -28.323 -86.808 0.00 0 H -ATOM 22210 O OG . SER H . 184 ? -1.867 -28.608 -85.727 0.00 0 H -ATOM 22211 N N . SER H . 185 ? -1.336 -31.701 -87.033 0.00 0 H -ATOM 22212 C CA . SER H . 185 ? -2.248 -32.775 -87.418 0.00 0 H -ATOM 22213 C C . SER H . 185 ? -3.582 -32.656 -86.702 0.00 0 H -ATOM 22214 O O . SER H . 185 ? -3.647 -32.198 -85.561 0.00 0 H -ATOM 22215 C CB . SER H . 185 ? -1.654 -34.136 -87.073 0.00 0 H -ATOM 22216 O OG . SER H . 185 ? -2.123 -34.588 -85.810 0.00 0 H -ATOM 22217 N N . VAL H . 186 ? -4.637 -33.111 -87.373 0.00 0 H -ATOM 22218 C CA . VAL H . 186 ? -5.972 -33.177 -86.786 0.00 0 H -ATOM 22219 C C . VAL H . 186 ? -6.693 -34.476 -87.159 0.00 0 H -ATOM 22220 O O . VAL H . 186 ? -6.947 -34.756 -88.334 0.00 0 H -ATOM 22221 C CB . VAL H . 186 ? -6.824 -31.935 -87.141 0.00 0 H -ATOM 22222 C CG1 . VAL H . 186 ? -6.986 -31.780 -88.646 0.00 0 H -ATOM 22223 C CG2 . VAL H . 186 ? -8.178 -32.008 -86.460 0.00 0 H -ATOM 22224 N N . THR H . 187 ? -7.006 -35.265 -86.137 0.00 0 H -ATOM 22225 C CA . THR H . 187 ? -7.776 -36.493 -86.295 0.00 0 H -ATOM 22226 C C . THR H . 187 ? -9.269 -36.165 -86.344 0.00 0 H -ATOM 22227 O O . THR H . 187 ? -9.791 -35.451 -85.486 -2.14 0 H -ATOM 22228 C CB . THR H . 187 ? -7.519 -37.471 -85.135 0.00 0 H -ATOM 22229 O OG1 . THR H . 187 ? -6.226 -37.226 -84.567 -1.07 0 H -ATOM 22230 C CG2 . THR H . 187 ? -7.586 -38.898 -85.627 0.00 0 H -ATOM 22231 N N . VAL H . 188 ? -9.948 -36.690 -87.355 0.00 0 H -ATOM 22232 C CA . VAL H . 188 ? -11.362 -36.408 -87.579 0.00 0 H -ATOM 22233 C C . VAL H . 188 ? -12.065 -37.688 -88.042 0.00 0 H -ATOM 22234 O O . VAL H . 188 ? -11.547 -38.388 -88.914 0.00 0 H -ATOM 22235 C CB . VAL H . 188 ? -11.530 -35.280 -88.624 0.00 0 H -ATOM 22236 C CG1 . VAL H . 188 ? -12.905 -35.314 -89.268 0.00 0 H -ATOM 22237 C CG2 . VAL H . 188 ? -11.265 -33.919 -87.994 0.00 0 H -ATOM 22238 N N . PRO H . 189 ? -13.234 -38.015 -87.449 0.00 0 H -ATOM 22239 C CA . PRO H . 189 ? -13.971 -39.195 -87.905 0.00 0 H -ATOM 22240 C C . PRO H . 189 ? -14.328 -39.137 -89.396 0.00 0 H -ATOM 22241 O O . PRO H . 189 ? -14.675 -38.065 -89.911 0.00 0 H -ATOM 22242 C CB . PRO H . 189 ? -15.226 -39.178 -87.028 0.00 0 H -ATOM 22243 C CG . PRO H . 189 ? -14.767 -38.525 -85.770 0.00 0 H -ATOM 22244 C CD . PRO H . 189 ? -13.841 -37.437 -86.236 0.00 0 H -ATOM 22245 N N . SER H . 190 ? -14.240 -40.298 -90.053 0.00 0 H -ATOM 22246 C CA . SER H . 190 ? -14.329 -40.462 -91.520 0.00 0 H -ATOM 22247 C C . SER H . 190 ? -15.517 -39.798 -92.226 0.00 0 H -ATOM 22248 O O . SER H . 190 ? -15.382 -39.321 -93.353 -1.21 0 H -ATOM 22249 C CB . SER H . 190 ? -14.312 -41.952 -91.880 0.00 0 H -ATOM 22250 O OG . SER H . 190 ? -13.238 -42.618 -91.245 0.00 0 H -ATOM 22251 N N . SER H . 191 ? -16.672 -39.794 -91.566 -1.09 0 H -ATOM 22252 C CA . SER H . 191 ? -17.915 -39.287 -92.146 0.00 0 H -ATOM 22253 C C . SER H . 191 ? -17.855 -37.804 -92.487 0.00 0 H -ATOM 22254 O O . SER H . 191 ? -18.439 -37.367 -93.476 -2.14 0 H -ATOM 22255 C CB . SER H . 191 ? -19.076 -39.525 -91.183 0.00 0 H -ATOM 22256 O OG . SER H . 191 ? -19.047 -40.846 -90.679 -0.95 0 H -ATOM 22257 N N . THR H . 192 ? -17.141 -37.042 -91.663 0.00 0 H -ATOM 22258 C CA . THR H . 192 ? -17.166 -35.581 -91.730 0.00 0 H -ATOM 22259 C C . THR H . 192 ? -16.105 -34.985 -92.660 0.00 0 H -ATOM 22260 O O . THR H . 192 ? -15.849 -33.779 -92.628 0.00 0 H -ATOM 22261 C CB . THR H . 192 ? -17.086 -34.953 -90.317 0.00 0 H -ATOM 22262 O OG1 . THR H . 192 ? -16.081 -35.625 -89.545 -2.14 0 H -ATOM 22263 C CG2 . THR H . 192 ? -18.431 -35.084 -89.599 0.00 0 H -ATOM 22264 N N . TRP H . 193 ? -15.498 -35.833 -93.490 0.00 0 H -ATOM 22265 C CA . TRP H . 193 ? -14.560 -35.385 -94.525 0.00 0 H -ATOM 22266 C C . TRP H . 193 ? -14.558 -36.329 -95.698 0.00 0 H -ATOM 22267 O O . TRP H . 193 ? -14.435 -37.540 -95.509 -1.48 0 H -ATOM 22268 C CB . TRP H . 193 ? -13.146 -35.229 -93.966 0.00 0 H -ATOM 22269 C CG . TRP H . 193 ? -12.225 -34.474 -94.897 0.00 0 H -ATOM 22270 C CD1 . TRP H . 193 ? -12.234 -33.108 -95.179 0.00 0 H -ATOM 22271 C CD2 . TRP H . 193 ? -11.132 -35.020 -95.711 0.00 0 H -ATOM 22272 N NE1 . TRP H . 193 ? -11.254 -32.785 -96.083 0.00 0 H -ATOM 22273 C CE2 . TRP H . 193 ? -10.557 -33.881 -96.443 0.00 0 H -ATOM 22274 C CE3 . TRP H . 193 ? -10.590 -36.286 -95.899 0.00 0 H -ATOM 22275 C CZ2 . TRP H . 193 ? -9.489 -34.031 -97.316 0.00 0 H -ATOM 22276 C CZ3 . TRP H . 193 ? -9.510 -36.424 -96.782 0.00 0 H -ATOM 22277 C CH2 . TRP H . 193 ? -8.976 -35.322 -97.474 0.00 0 H -ATOM 22278 N N . PRO H . 194 ? -14.693 -35.796 -96.930 0.00 0 H -ATOM 22279 C CA . PRO H . 194 ? -14.845 -34.382 -97.266 0.00 0 H -ATOM 22280 C C . PRO H . 194 ? -16.299 -33.905 -97.281 0.00 0 H -ATOM 22281 O O . PRO H . 194 ? -16.623 -32.934 -97.977 -0.14 0 H -ATOM 22282 C CB . PRO H . 194 ? -14.231 -34.293 -98.667 0.00 0 H -ATOM 22283 C CG . PRO H . 194 ? -14.418 -35.650 -99.256 0.00 0 H -ATOM 22284 C CD . PRO H . 194 ? -14.635 -36.636 -98.140 0.00 0 H -ATOM 22285 N N . SER H . 195 ? -17.157 -34.584 -96.518 -1.09 0 H -ATOM 22286 C CA . SER H . 195 ? -18.548 -34.170 -96.347 0.00 0 H -ATOM 22287 C C . SER H . 195 ? -18.572 -32.757 -95.795 0.00 0 H -ATOM 22288 O O . SER H . 195 ? -19.101 -31.843 -96.432 -0.81 0 H -ATOM 22289 C CB . SER H . 195 ? -19.289 -35.111 -95.394 0.00 0 H -ATOM 22290 O OG . SER H . 195 ? -19.244 -36.450 -95.848 0.00 0 H -ATOM 22291 N N . GLU H . 196 ? -17.978 -32.591 -94.615 0.00 0 H -ATOM 22292 C CA . GLU H . 196 ? -17.820 -31.283 -93.996 0.00 0 H -ATOM 22293 C C . GLU H . 196 ? -16.543 -30.606 -94.497 0.00 0 H -ATOM 22294 O O . GLU H . 196 ? -15.770 -31.199 -95.257 -1.07 0 H -ATOM 22295 C CB . GLU H . 196 ? -17.794 -31.404 -92.470 0.00 0 H -ATOM 22296 C CG . GLU H . 196 ? -19.070 -31.954 -91.852 0.00 0 H -ATOM 22297 C CD . GLU H . 196 ? -19.132 -31.730 -90.352 0.00 0 H -ATOM 22298 O OE1 . GLU H . 196 ? -18.069 -31.762 -89.690 -5.09 0 H -ATOM 22299 O OE2 . GLU H . 196 ? -20.250 -31.522 -89.831 0.00 0 H -ATOM 22300 N N . THR H . 197 ? -16.336 -29.364 -94.066 -1.51 0 H -ATOM 22301 C CA . THR H . 197 ? -15.188 -28.570 -94.478 0.00 0 H -ATOM 22302 C C . THR H . 197 ? -14.192 -28.437 -93.335 0.00 0 H -ATOM 22303 O O . THR H . 197 ? -14.514 -27.869 -92.289 -4.29 0 H -ATOM 22304 C CB . THR H . 197 ? -15.629 -27.171 -94.955 0.00 0 H -ATOM 22305 O OG1 . THR H . 197 ? -16.367 -27.298 -96.176 -0.14 0 H -ATOM 22306 C CG2 . THR H . 197 ? -14.430 -26.255 -95.185 0.00 0 H -ATOM 22307 N N . VAL H . 198 ? -12.987 -28.967 -93.540 -1.09 0 H -ATOM 22308 C CA . VAL H . 198 ? -11.897 -28.810 -92.576 0.00 0 H -ATOM 22309 C C . VAL H . 198 ? -10.889 -27.786 -93.095 0.00 0 H -ATOM 22310 O O . VAL H . 198 ? -10.410 -27.890 -94.223 0.00 0 H -ATOM 22311 C CB . VAL H . 198 ? -11.196 -30.149 -92.253 0.00 0 H -ATOM 22312 C CG1 . VAL H . 198 ? -10.290 -29.998 -91.039 0.00 0 H -ATOM 22313 C CG2 . VAL H . 198 ? -12.220 -31.245 -91.992 0.00 0 H -ATOM 22314 N N . THR H . 199 ? -10.588 -26.790 -92.268 0.00 0 H -ATOM 22315 C CA . THR H . 199 ? -9.666 -25.720 -92.635 0.00 0 H -ATOM 22316 C C . THR H . 199 ? -8.752 -25.406 -91.452 0.00 0 H -ATOM 22317 O O . THR H . 199 ? -9.196 -25.427 -90.303 0.00 0 H -ATOM 22318 C CB . THR H . 199 ? -10.439 -24.450 -93.049 0.00 0 H -ATOM 22319 O OG1 . THR H . 199 ? -11.454 -24.795 -93.998 0.00 0 H -ATOM 22320 C CG2 . THR H . 199 ? -9.513 -23.404 -93.666 0.00 0 H -ATOM 22321 N N . CYS H . 200 ? -7.477 -25.134 -91.728 0.00 0 H -ATOM 22322 C CA . CYS H . 200 ? -6.566 -24.683 -90.682 0.00 0 H -ATOM 22323 C C . CYS H . 200 ? -6.377 -23.162 -90.691 0.00 0 H -ATOM 22324 O O . CYS H . 200 ? -6.267 -22.537 -91.755 0.00 0 H -ATOM 22325 C CB . CYS H . 200 ? -5.225 -25.421 -90.745 0.00 0 H -ATOM 22326 S SG . CYS H . 200 ? -3.983 -24.769 -91.883 0.00 0 H -ATOM 22327 N N . ASN H . 201 ? -6.350 -22.580 -89.494 0.00 0 H -ATOM 22328 C CA . ASN H . 201 ? -6.189 -21.142 -89.317 0.00 0 H -ATOM 22329 C C . ASN H . 201 ? -4.802 -20.810 -88.776 0.00 0 H -ATOM 22330 O O . ASN H . 201 ? -4.474 -21.147 -87.636 0.00 0 H -ATOM 22331 C CB . ASN H . 201 ? -7.267 -20.602 -88.370 0.00 0 H -ATOM 22332 C CG . ASN H . 201 ? -8.638 -21.196 -88.639 0.00 0 H -ATOM 22333 O OD1 . ASN H . 201 ? -9.292 -21.712 -87.729 -2.14 0 H -ATOM 22334 N ND2 . ASN H . 201 ? -9.080 -21.130 -89.891 0.00 0 H -ATOM 22335 N N . VAL H . 202 ? -3.996 -20.146 -89.597 0.00 0 H -ATOM 22336 C CA . VAL H . 202 ? -2.616 -19.822 -89.238 0.00 0 H -ATOM 22337 C C . VAL H . 202 ? -2.421 -18.318 -89.068 0.00 0 H -ATOM 22338 O O . VAL H . 202 ? -2.585 -17.545 -90.015 0.00 0 H -ATOM 22339 C CB . VAL H . 202 ? -1.620 -20.373 -90.281 0.00 0 H -ATOM 22340 C CG1 . VAL H . 202 ? -0.190 -19.972 -89.946 0.00 0 H -ATOM 22341 C CG2 . VAL H . 202 ? -1.738 -21.887 -90.372 0.00 0 H -ATOM 22342 N N . ALA H . 203 ? -2.062 -17.915 -87.853 0.00 0 H -ATOM 22343 C CA . ALA H . 203 ? -1.860 -16.506 -87.535 0.00 0 H -ATOM 22344 C C . ALA H . 203 ? -0.397 -16.192 -87.188 0.00 0 H -ATOM 22345 O O . ALA H . 203 ? 0.171 -16.781 -86.260 0.00 0 H -ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H -ATOM 22347 N N . HIS H . 204 ? 0.212 -15.282 -87.948 0.00 0 H -ATOM 22348 C CA . HIS H . 204 ? 1.519 -14.729 -87.590 0.00 0 H -ATOM 22349 C C . HIS H . 204 ? 1.383 -13.272 -87.247 0.00 0 H -ATOM 22350 O O . HIS H . 204 ? 1.148 -12.439 -88.132 0.00 0 H -ATOM 22351 C CB . HIS H . 204 ? 2.538 -14.925 -88.701 0.00 0 H -ATOM 22352 C CG . HIS H . 204 ? 3.976 -14.774 -88.249 0.00 0 H -ATOM 22353 N ND1 . HIS H . 204 ? 4.885 -14.071 -88.951 0.00 0 H -ATOM 22354 C CD2 . HIS H . 204 ? 4.645 -15.273 -87.129 0.00 0 H -ATOM 22355 C CE1 . HIS H . 204 ? 6.079 -14.119 -88.318 0.00 0 H -ATOM 22356 N NE2 . HIS H . 204 ? 5.930 -14.856 -87.203 0.00 0 H -ATOM 22357 N N . PRO H . 205 ? 1.524 -12.939 -85.949 0.00 0 H -ATOM 22358 C CA . PRO H . 205 ? 1.310 -11.573 -85.487 0.00 0 H -ATOM 22359 C C . PRO H . 205 ? 2.369 -10.606 -86.020 0.00 0 H -ATOM 22360 O O . PRO H . 205 ? 2.022 -9.602 -86.637 -0.14 0 H -ATOM 22361 C CB . PRO H . 205 ? 1.399 -11.702 -83.963 0.00 0 H -ATOM 22362 C CG . PRO H . 205 ? 2.265 -12.894 -83.728 0.00 0 H -ATOM 22363 C CD . PRO H . 205 ? 1.962 -13.833 -84.858 0.00 0 H -ATOM 22364 N N . ALA H . 206 ? 3.642 -10.934 -85.817 0.00 0 H -ATOM 22365 C CA . ALA H . 206 ? 4.748 -10.034 -86.148 0.00 0 H -ATOM 22366 C C . ALA H . 206 ? 4.922 -9.763 -87.655 0.00 0 H -ATOM 22367 O O . ALA H . 206 ? 5.893 -9.130 -88.073 0.00 0 H -ATOM 22368 C CB . ALA H . 206 ? 6.045 -10.544 -85.525 0.00 0 H -ATOM 22369 N N . SER H . 207 ? 3.979 -10.241 -88.459 0.00 0 H -ATOM 22370 C CA . SER H . 207 ? 3.980 -9.981 -89.895 0.00 0 H -ATOM 22371 C C . SER H . 207 ? 2.582 -9.620 -90.358 0.00 0 H -ATOM 22372 O O . SER H . 207 ? 2.375 -9.316 -91.532 -1.88 0 H -ATOM 22373 C CB . SER H . 207 ? 4.490 -11.196 -90.673 0.00 0 H -ATOM 22374 O OG . SER H . 207 ? 3.554 -12.261 -90.634 0.00 0 H -ATOM 22375 N N . SER H . 208 ? 1.635 -9.647 -89.420 0.00 0 H -ATOM 22376 C CA . SER H . 208 ? 0.225 -9.372 -89.696 0.00 0 H -ATOM 22377 C C . SER H . 208 ? -0.254 -10.267 -90.831 0.00 0 H -ATOM 22378 O O . SER H . 208 ? -0.453 -9.823 -91.966 0.00 0 H -ATOM 22379 C CB . SER H . 208 ? -0.011 -7.884 -89.987 0.00 0 H -ATOM 22380 O OG . SER H . 208 ? 0.136 -7.106 -88.808 -0.95 0 H -ATOM 22381 N N . THR H . 209 ? -0.415 -11.543 -90.491 -1.09 0 H -ATOM 22382 C CA . THR H . 209 ? -0.722 -12.598 -91.442 0.00 0 H -ATOM 22383 C C . THR H . 209 ? -1.924 -13.406 -90.968 0.00 0 H -ATOM 22384 O O . THR H . 209 ? -1.906 -13.993 -89.884 -2.14 0 H -ATOM 22385 C CB . THR H . 209 ? 0.494 -13.531 -91.624 0.00 0 H -ATOM 22386 O OG1 . THR H . 209 ? 1.575 -12.798 -92.213 -0.40 0 H -ATOM 22387 C CG2 . THR H . 209 ? 0.154 -14.726 -92.507 0.00 0 H -ATOM 22388 N N . LYS H . 210 ? -2.974 -13.392 -91.783 -3.28 0 H -ATOM 22389 C CA . LYS H . 210 ? -4.121 -14.277 -91.633 0.00 0 H -ATOM 22390 C C . LYS H . 210 ? -4.186 -15.120 -92.898 0.00 0 H -ATOM 22391 O O . LYS H . 210 ? -4.460 -14.593 -93.981 -0.81 0 H -ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H -ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H -ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H -ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H -ATOM 22396 N NZ . LYS H . 210 ? -7.433 -10.828 -88.444 0.00 0 H -ATOM 22397 N N . VAL H . 211 ? -3.904 -16.415 -92.770 0.00 0 H -ATOM 22398 C CA . VAL H . 211 ? -3.987 -17.342 -93.905 0.00 0 H -ATOM 22399 C C . VAL H . 211 ? -4.797 -18.586 -93.534 0.00 0 H -ATOM 22400 O O . VAL H . 211 ? -4.619 -19.160 -92.455 -1.07 0 H -ATOM 22401 C CB . VAL H . 211 ? -2.589 -17.736 -94.457 0.00 0 H -ATOM 22402 C CG1 . VAL H . 211 ? -2.717 -18.708 -95.623 0.00 0 H -ATOM 22403 C CG2 . VAL H . 211 ? -1.814 -16.505 -94.908 0.00 0 H -ATOM 22404 N N . ASP H . 212 ? -5.702 -18.974 -94.432 -0.17 0 H -ATOM 22405 C CA . ASP H . 212 ? -6.480 -20.202 -94.288 0.00 0 H -ATOM 22406 C C . ASP H . 212 ? -6.271 -21.104 -95.494 0.00 0 H -ATOM 22407 O O . ASP H . 212 ? -6.383 -20.658 -96.639 -0.14 0 H -ATOM 22408 C CB . ASP H . 212 ? -7.977 -19.899 -94.153 0.00 0 H -ATOM 22409 C CG . ASP H . 212 ? -8.279 -18.905 -93.055 0.00 0 H -ATOM 22410 O OD1 . ASP H . 212 ? -7.770 -17.765 -93.120 -3.62 0 H -ATOM 22411 O OD2 . ASP H . 212 ? -9.041 -19.262 -92.135 -4.02 0 H -ATOM 22412 N N . LYS H . 213 ? -5.955 -22.368 -95.234 0.00 0 H -ATOM 22413 C CA . LYS H . 213 ? -5.985 -23.383 -96.276 0.00 0 H -ATOM 22414 C C . LYS H . 213 ? -7.040 -24.422 -95.953 0.00 0 H -ATOM 22415 O O . LYS H . 213 ? -6.981 -25.080 -94.905 0.00 0 H -ATOM 22416 C CB . LYS H . 213 ? -4.622 -24.050 -96.475 0.00 0 H -ATOM 22417 C CG . LYS H . 213 ? -3.601 -23.201 -97.216 0.00 0 H -ATOM 22418 C CD . LYS H . 213 ? -4.105 -22.697 -98.560 0.00 0 H -ATOM 22419 C CE . LYS H . 213 ? -3.193 -21.598 -99.086 0.00 0 H -ATOM 22420 N NZ . LYS H . 213 ? -3.925 -20.623 -99.943 0.00 0 H -ATOM 22421 N N . LYS H . 214 ? -8.024 -24.525 -96.848 -2.19 0 H -ATOM 22422 C CA . LYS H . 214 ? -8.990 -25.618 -96.841 0.00 0 H -ATOM 22423 C C . LYS H . 214 ? -8.297 -26.832 -97.441 0.00 0 H -ATOM 22424 O O . LYS H . 214 ? -7.630 -26.739 -98.477 -2.95 0 H -ATOM 22425 C CB . LYS H . 214 ? -10.246 -25.258 -97.646 0.00 0 H -ATOM 22426 C CG . LYS H . 214 ? -11.306 -26.359 -97.705 0.00 0 H -ATOM 22427 C CD . LYS H . 214 ? -12.595 -25.898 -98.371 0.00 0 H -ATOM 22428 C CE . LYS H . 214 ? -12.476 -25.865 -99.885 0.00 0 H -ATOM 22429 N NZ . LYS H . 214 ? -13.396 -24.857-100.481 -1.26 0 H -ATOM 22430 N N . ILE H . 215 ? -8.451 -27.967 -96.777 0.00 0 H -ATOM 22431 C CA . ILE H . 215 ? -7.766 -29.176 -97.190 0.00 0 H -ATOM 22432 C C . ILE H . 215 ? -8.685 -30.093 -98.009 0.00 0 H -ATOM 22433 O O . ILE H . 215 ? -9.522 -30.825 -97.470 -1.07 0 H -ATOM 22434 C CB . ILE H . 215 ? -7.071 -29.864 -95.992 0.00 0 H -ATOM 22435 C CG1 . ILE H . 215 ? -8.040 -30.010 -94.819 0.00 0 H -ATOM 22436 C CG2 . ILE H . 215 ? -5.857 -29.047 -95.558 0.00 0 H -ATOM 22437 C CD1 . ILE H . 215 ? -7.365 -30.166 -93.477 0.00 0 H -ATOM 22438 N N . VAL H . 216 ? -8.516 -30.005 -99.328 0.00 0 H -ATOM 22439 C CA . VAL H . 216 ? -9.272 -30.774-100.320 0.00 0 H -ATOM 22440 C C . VAL H . 216 ? -8.575 -32.115-100.592 0.00 0 H -ATOM 22441 O O . VAL H . 216 ? -7.343 -32.183-100.555 -4.29 0 H -ATOM 22442 C CB . VAL H . 216 ? -9.362 -29.988-101.644 0.00 0 H -ATOM 22443 C CG1 . VAL H . 216 ? -10.521 -30.483-102.496 0.00 0 H -ATOM 22444 C CG2 . VAL H . 216 ? -9.508 -28.496-101.375 0.00 0 H -ATOM 22445 N N . PRO H . 217 ? -9.354 -33.190-100.853 0.00 0 H -ATOM 22446 C CA . PRO H . 217 ? -8.771 -34.504-101.180 0.00 0 H -ATOM 22447 C C . PRO H . 217 ? -7.739 -34.505-102.322 0.00 0 H -ATOM 22448 O O . PRO H . 217 ? -7.868 -33.730-103.276 -0.81 0 H -ATOM 22449 C CB . PRO H . 217 ? -9.996 -35.336-101.553 0.00 0 H -ATOM 22450 C CG . PRO H . 217 ? -11.080 -34.769-100.701 0.00 0 H -ATOM 22451 C CD . PRO H . 217 ? -10.809 -33.292-100.610 0.00 0 H -ATOM 22452 N N . ARG H . 218 ? -6.741 -35.391-102.187 -2.61 0 H -ATOM 22453 C CA . ARG H . 218 ? -5.561 -35.547-103.073 0.00 0 H -ATOM 22454 C C . ARG H . 218 ? -4.321 -34.814-102.566 0.00 0 H -ATOM 22455 O O . ARG H . 218 ? -3.228 -35.381-102.518 -7.90 0 H -ATOM 22456 C CB . ARG H . 218 ? -5.847 -35.172-104.529 0.00 0 H -ATOM 22457 C CG . ARG H . 218 ? -6.654 -36.214-105.270 0.00 0 H -ATOM 22458 C CD . ARG H . 218 ? -6.791 -35.823-106.722 0.00 0 H -ATOM 22459 N NE . ARG H . 218 ? -8.092 -36.231-107.239 -4.79 0 H -ATOM 22460 C CZ . ARG H . 218 ? -8.506 -36.031-108.486 0.00 0 H -ATOM 22461 N NH1 . ARG H . 218 ? -7.714 -35.427-109.367 0.00 0 H -ATOM 22462 N NH2 . ARG H . 218 ? -9.713 -36.443-108.855 0.00 0 H -ATOM 22463 N N . ARG I . 1 ? -30.786 -67.319 -36.521 -0.84 0 I -ATOM 22464 C CA . ARG I . 1 ? -30.988 -66.617 -37.825 0.00 0 I -ATOM 22465 C C . ARG I . 1 ? -32.458 -66.666 -38.254 0.00 0 I -ATOM 22466 O O . ARG I . 1 ? -33.208 -67.539 -37.821 -1.07 0 I -ATOM 22467 C CB . ARG I . 1 ? -30.108 -67.232 -38.917 0.00 0 I -ATOM 22468 C CG . ARG I . 1 ? -28.707 -67.624 -38.478 0.00 0 I -ATOM 22469 C CD . ARG I . 1 ? -27.819 -67.956 -39.669 0.00 0 I -ATOM 22470 N NE . ARG I . 1 ? -27.074 -66.785 -40.138 -1.09 0 I -ATOM 22471 C CZ . ARG I . 1 ? -26.544 -66.652 -41.354 0.00 0 I -ATOM 22472 N NH1 . ARG I . 1 ? -26.676 -67.609 -42.269 -3.03 0 I -ATOM 22473 N NH2 . ARG I . 1 ? -25.886 -65.543 -41.663 0.00 0 I -ATOM 22474 N N . GLY I . 2 ? -32.863 -65.723 -39.102 -1.09 0 I -ATOM 22475 C CA . GLY I . 2 ? -34.232 -65.666 -39.619 0.00 0 I -ATOM 22476 C C . GLY I . 2 ? -35.280 -65.467 -38.542 0.00 0 I -ATOM 22477 O O . GLY I . 2 ? -35.051 -64.742 -37.575 -2.95 0 I -ATOM 22478 N N . ASP I . 3 ? -36.429 -66.118 -38.719 0.00 0 I -ATOM 22479 C CA . ASP I . 3 ? -37.537 -66.075 -37.760 0.00 0 I -ATOM 22480 C C . ASP I . 3 ? -37.815 -67.464 -37.157 0.00 0 I -ATOM 22481 O O . ASP I . 3 ? -38.807 -68.120 -37.503 0.00 0 I -ATOM 22482 C CB . ASP I . 3 ? -38.802 -65.498 -38.422 0.00 0 I -ATOM 22483 C CG . ASP I . 3 ? -39.997 -65.439 -37.470 0.00 0 I -ATOM 22484 O OD1 . ASP I . 3 ? -40.040 -64.523 -36.614 0.00 0 I -ATOM 22485 O OD2 . ASP I . 3 ? -40.893 -66.307 -37.584 0.00 0 I -ATOM 22486 N N . ASN I . 4 ? -36.931 -67.916 -36.268 0.00 0 I -ATOM 22487 C CA . ASN I . 4 ? -37.136 -69.189 -35.562 0.00 0 I -ATOM 22488 C C . ASN I . 4 ? -36.574 -69.203 -34.130 0.00 0 I -ATOM 22489 O O . ASN I . 4 ? -35.737 -68.374 -33.760 0.00 0 I -ATOM 22490 C CB . ASN I . 4 ? -36.595 -70.375 -36.383 0.00 0 I -ATOM 22491 C CG . ASN I . 4 ? -35.084 -70.509 -36.302 0.00 0 I -ATOM 22492 O OD1 . ASN I . 4 ? -34.368 -69.526 -36.102 0.00 0 I -ATOM 22493 N ND2 . ASN I . 4 ? -34.590 -71.735 -36.455 0.00 0 I -ATOM 22494 N N . ARG J . 1 ? -17.992 -16.368 -18.027 0.00 0 J -ATOM 22495 C CA . ARG J . 1 ? -17.505 -15.896 -16.698 0.00 0 J -ATOM 22496 C C . ARG J . 1 ? -16.455 -16.849 -16.128 0.00 0 J -ATOM 22497 O O . ARG J . 1 ? -16.516 -18.058 -16.365 -1.62 0 J -ATOM 22498 C CB . ARG J . 1 ? -18.665 -15.768 -15.707 0.00 0 J -ATOM 22499 C CG . ARG J . 1 ? -19.761 -14.800 -16.120 0.00 0 J -ATOM 22500 C CD . ARG J . 1 ? -20.806 -14.638 -15.022 0.00 0 J -ATOM 22501 N NE . ARG J . 1 ? -20.679 -13.369 -14.299 -1.09 0 J -ATOM 22502 C CZ . ARG J . 1 ? -21.329 -13.063 -13.176 0.00 0 J -ATOM 22503 N NH1 . ARG J . 1 ? -22.157 -13.934 -12.606 -0.17 0 J -ATOM 22504 N NH2 . ARG J . 1 ? -21.142 -11.879 -12.611 -1.09 0 J -ATOM 22505 N N . GLY J . 2 ? -15.506 -16.303 -15.368 -1.09 0 J -ATOM 22506 C CA . GLY J . 2 ? -14.453 -17.104 -14.735 0.00 0 J -ATOM 22507 C C . GLY J . 2 ? -13.550 -17.791 -15.742 0.00 0 J -ATOM 22508 O O . GLY J . 2 ? -13.264 -17.235 -16.804 -2.28 0 J -ATOM 22509 N N . ASP J . 3 ? -13.103 -19.001 -15.413 0.00 0 J -ATOM 22510 C CA . ASP J . 3 ? -12.254 -19.786 -16.314 0.00 0 J -ATOM 22511 C C . ASP J . 3 ? -13.004 -20.975 -16.914 0.00 0 J -ATOM 22512 O O . ASP J . 3 ? -13.330 -20.979 -18.102 0.00 0 J -ATOM 22513 C CB . ASP J . 3 ? -10.990 -20.259 -15.587 0.00 0 J -ATOM 22514 C CG . ASP J . 3 ? -9.998 -20.959 -16.513 0.00 0 J -ATOM 22515 O OD1 . ASP J . 3 ? -9.440 -20.301 -17.437 0.00 0 J -ATOM 22516 O OD2 . ASP J . 3 ? -9.767 -22.169 -16.291 0.00 0 J +ATOM 15759 N N . ASP L . 1 ? -76.378 -40.535 5.900 -2.77 0 L +ATOM 15760 C CA . ASP L . 1 ? -77.564 -41.122 5.205 0.00 0 L +ATOM 15761 C C . ASP L . 1 ? -77.401 -42.622 4.855 0.00 0 L +ATOM 15762 O O . ASP L . 1 ? -77.545 -43.466 5.735 -0.95 0 L +ATOM 15763 C CB . ASP L . 1 ? -77.943 -40.276 3.981 0.00 0 L +ATOM 15764 C CG . ASP L . 1 ? -79.391 -40.484 3.536 0.00 0 L +ATOM 15765 O OD1 . ASP L . 1 ? -80.269 -40.708 4.405 -1.62 0 L +ATOM 15766 O OD2 . ASP L . 1 ? -79.657 -40.402 2.313 0.00 0 L +ATOM 15767 N N . ILE L . 2 ? -77.083 -42.935 3.595 0.00 0 L +ATOM 15768 C CA . ILE L . 2 ? -77.057 -44.313 3.051 0.00 0 L +ATOM 15769 C C . ILE L . 2 ? -76.645 -45.431 4.030 0.00 0 L +ATOM 15770 O O . ILE L . 2 ? -75.549 -45.411 4.599 -2.14 0 L +ATOM 15771 C CB . ILE L . 2 ? -76.172 -44.395 1.783 0.00 0 L +ATOM 15772 C CG1 . ILE L . 2 ? -76.657 -43.410 0.719 0.00 0 L +ATOM 15773 C CG2 . ILE L . 2 ? -76.129 -45.814 1.220 0.00 0 L +ATOM 15774 C CD1 . ILE L . 2 ? -76.013 -43.607 -0.641 0.00 0 L +ATOM 15775 N N . VAL L . 3 ? -77.516 -46.422 4.188 0.00 0 L +ATOM 15776 C CA . VAL L . 3 ? -77.288 -47.498 5.146 0.00 0 L +ATOM 15777 C C . VAL L . 3 ? -76.706 -48.732 4.472 0.00 0 L +ATOM 15778 O O . VAL L . 3 ? -77.238 -49.194 3.465 -1.07 0 L +ATOM 15779 C CB . VAL L . 3 ? -78.606 -47.936 5.819 0.00 0 L +ATOM 15780 C CG1 . VAL L . 3 ? -78.321 -48.499 7.204 0.00 0 L +ATOM 15781 C CG2 . VAL L . 3 ? -79.596 -46.782 5.891 0.00 0 L +ATOM 15782 N N . MET L . 4 ? -75.633 -49.279 5.037 0.00 0 L +ATOM 15783 C CA . MET L . 4 ? -75.116 -50.572 4.587 0.00 0 L +ATOM 15784 C C . MET L . 4 ? -75.452 -51.657 5.602 0.00 0 L +ATOM 15785 O O . MET L . 4 ? -75.003 -51.611 6.746 -1.21 0 L +ATOM 15786 C CB . MET L . 4 ? -73.606 -50.534 4.367 0.00 0 L +ATOM 15787 C CG . MET L . 4 ? -73.102 -49.432 3.449 0.00 0 L +ATOM 15788 S SD . MET L . 4 ? -73.842 -49.366 1.804 0.00 0 L +ATOM 15789 C CE . MET L . 4 ? -73.440 -50.981 1.137 0.00 0 L +ATOM 15790 N N . THR L . 5 ? -76.241 -52.634 5.167 0.00 0 L +ATOM 15791 C CA . THR L . 5 ? -76.655 -53.756 6.012 0.00 0 L +ATOM 15792 C C . THR L . 5 ? -75.850 -55.044 5.766 0.00 0 L +ATOM 15793 O O . THR L . 5 ? -75.931 -55.652 4.690 0.00 0 L +ATOM 15794 C CB . THR L . 5 ? -78.161 -54.052 5.839 0.00 0 L +ATOM 15795 O OG1 . THR L . 5 ? -78.918 -52.887 6.197 -0.54 0 L +ATOM 15796 C CG2 . THR L . 5 ? -78.600 -55.261 6.701 0.00 0 L +ATOM 15797 N N . GLN L . 6 ? -75.079 -55.448 6.771 -1.09 0 L +ATOM 15798 C CA . GLN L . 6 ? -74.469 -56.758 6.776 0.00 0 L +ATOM 15799 C C . GLN L . 6 ? -75.178 -57.636 7.808 0.00 0 L +ATOM 15800 O O . GLN L . 6 ? -74.770 -57.713 8.977 -4.69 0 L +ATOM 15801 C CB . GLN L . 6 ? -72.986 -56.644 7.070 0.00 0 L +ATOM 15802 C CG . GLN L . 6 ? -72.216 -55.923 5.982 0.00 0 L +ATOM 15803 C CD . GLN L . 6 ? -70.718 -56.095 6.131 0.00 0 L +ATOM 15804 O OE1 . GLN L . 6 ? -70.001 -55.139 6.422 0.00 0 L +ATOM 15805 N NE2 . GLN L . 6 ? -70.242 -57.324 5.949 0.00 0 L +ATOM 15806 N N . ALA L . 7 ? -76.244 -58.295 7.354 0.00 0 L +ATOM 15807 C CA . ALA L . 7 ? -77.158 -59.058 8.219 0.00 0 L +ATOM 15808 C C . ALA L . 7 ? -76.505 -60.142 9.091 0.00 0 L +ATOM 15809 O O . ALA L . 7 ? -76.973 -60.401 10.198 0.00 0 L +ATOM 15810 C CB . ALA L . 7 ? -78.302 -59.643 7.405 0.00 0 L +ATOM 15811 N N . THR L . 8 ? -75.429 -60.755 8.604 0.00 0 L +ATOM 15812 C CA . THR L . 8 ? -74.767 -61.842 9.334 0.00 0 L +ATOM 15813 C C . THR L . 8 ? -73.588 -61.357 10.184 0.00 0 L +ATOM 15814 O O . THR L . 8 ? -72.589 -60.882 9.649 0.00 0 L +ATOM 15815 C CB . THR L . 8 ? -74.304 -62.963 8.383 0.00 0 L +ATOM 15816 O OG1 . THR L . 8 ? -75.435 -63.459 7.656 -4.02 0 L +ATOM 15817 C CG2 . THR L . 8 ? -73.651 -64.106 9.161 0.00 0 L +ATOM 15818 N N . PRO L . 9 ? -73.696 -61.488 11.516 0.00 0 L +ATOM 15819 C CA . PRO L . 9 ? -72.631 -60.960 12.363 0.00 0 L +ATOM 15820 C C . PRO L . 9 ? -71.347 -61.788 12.280 0.00 0 L +ATOM 15821 O O . PRO L . 9 ? -70.262 -61.220 12.402 -0.14 0 L +ATOM 15822 C CB . PRO L . 9 ? -73.236 -61.025 13.774 0.00 0 L +ATOM 15823 C CG . PRO L . 9 ? -74.705 -61.216 13.564 0.00 0 L +ATOM 15824 C CD . PRO L . 9 ? -74.796 -62.042 12.320 0.00 0 L +ATOM 15825 N N . SER L . 10 ? -71.476 -63.104 12.073 -1.09 0 L +ATOM 15826 C CA . SER L . 10 ? -70.320 -64.006 11.894 0.00 0 L +ATOM 15827 C C . SER L . 10 ? -70.693 -65.320 11.184 0.00 0 L +ATOM 15828 O O . SER L . 10 ? -71.859 -65.717 11.193 -0.81 0 L +ATOM 15829 C CB . SER L . 10 ? -69.649 -64.311 13.233 0.00 0 L +ATOM 15830 O OG . SER L . 10 ? -70.295 -65.391 13.873 -0.40 0 L +ATOM 15831 N N . ILE L . 11 ? -69.705 -65.976 10.562 0.00 0 L +ATOM 15832 C CA . ILE L . 11 ? -69.913 -67.258 9.862 0.00 0 L +ATOM 15833 C C . ILE L . 11 ? -68.800 -68.266 10.141 0.00 0 L +ATOM 15834 O O . ILE L . 11 ? -67.634 -67.999 9.858 0.00 0 L +ATOM 15835 C CB . ILE L . 11 ? -70.037 -67.118 8.322 0.00 0 L +ATOM 15836 C CG1 . ILE L . 11 ? -70.898 -65.912 7.933 0.00 0 L +ATOM 15837 C CG2 . ILE L . 11 ? -70.621 -68.402 7.731 0.00 0 L +ATOM 15838 C CD1 . ILE L . 11 ? -71.021 -65.647 6.445 0.00 0 L +ATOM 15839 N N . PRO L . 12 ? -69.158 -69.436 10.694 0.00 0 L +ATOM 15840 C CA . PRO L . 12 ? -68.161 -70.503 10.844 0.00 0 L +ATOM 15841 C C . PRO L . 12 ? -67.970 -71.313 9.541 0.00 0 L +ATOM 15842 O O . PRO L . 12 ? -68.953 -71.667 8.870 -2.95 0 L +ATOM 15843 C CB . PRO L . 12 ? -68.741 -71.367 11.967 0.00 0 L +ATOM 15844 C CG . PRO L . 12 ? -70.216 -71.149 11.889 0.00 0 L +ATOM 15845 C CD . PRO L . 12 ? -70.458 -69.791 11.297 0.00 0 L +ATOM 15846 N N . VAL L . 13 ? -66.712 -71.583 9.187 0.00 0 L +ATOM 15847 C CA . VAL L . 13 ? -66.386 -72.258 7.925 0.00 0 L +ATOM 15848 C C . VAL L . 13 ? -65.222 -73.252 8.075 0.00 0 L +ATOM 15849 O O . VAL L . 13 ? -64.170 -72.917 8.629 0.00 0 L +ATOM 15850 C CB . VAL L . 13 ? -66.056 -71.244 6.802 0.00 0 L +ATOM 15851 C CG1 . VAL L . 13 ? -65.911 -71.946 5.460 0.00 0 L +ATOM 15852 C CG2 . VAL L . 13 ? -67.129 -70.172 6.709 0.00 0 L +ATOM 15853 N N . THR L . 14 ? -65.419 -74.473 7.573 -1.09 0 L +ATOM 15854 C CA . THR L . 14 ? -64.368 -75.497 7.589 0.00 0 L +ATOM 15855 C C . THR L . 14 ? -63.300 -75.150 6.558 0.00 0 L +ATOM 15856 O O . THR L . 14 ? -63.631 -74.734 5.439 0.00 0 L +ATOM 15857 C CB . THR L . 14 ? -64.921 -76.905 7.287 0.00 0 L +ATOM 15858 O OG1 . THR L . 14 ? -65.639 -76.877 6.047 -1.07 0 L +ATOM 15859 C CG2 . THR L . 14 ? -65.855 -77.379 8.397 0.00 0 L +ATOM 15860 N N . PRO L . 15 ? -62.016 -75.291 6.938 0.00 0 L +ATOM 15861 C CA . PRO L . 15 ? -60.885 -75.008 6.028 0.00 0 L +ATOM 15862 C C . PRO L . 15 ? -60.884 -75.881 4.760 0.00 0 L +ATOM 15863 O O . PRO L . 15 ? -60.774 -77.109 4.841 0.00 0 L +ATOM 15864 C CB . PRO L . 15 ? -59.635 -75.268 6.891 0.00 0 L +ATOM 15865 C CG . PRO L . 15 ? -60.126 -75.855 8.172 0.00 0 L +ATOM 15866 C CD . PRO L . 15 ? -61.577 -75.510 8.325 0.00 0 L +ATOM 15867 N N . GLY L . 16 ? -61.017 -75.238 3.603 0.00 0 L +ATOM 15868 C CA . GLY L . 16 ? -61.170 -75.944 2.347 0.00 0 L +ATOM 15869 C C . GLY L . 16 ? -62.479 -75.616 1.652 0.00 0 L +ATOM 15870 O O . GLY L . 16 ? -62.540 -75.595 0.419 -3.35 0 L +ATOM 15871 N N . GLU L . 17 ? -63.532 -75.358 2.430 -1.09 0 L +ATOM 15872 C CA . GLU L . 17 ? -64.845 -75.015 1.853 0.00 0 L +ATOM 15873 C C . GLU L . 17 ? -64.869 -73.554 1.354 0.00 0 L +ATOM 15874 O O . GLU L . 17 ? -63.822 -72.901 1.287 0.00 0 L +ATOM 15875 C CB . GLU L . 17 ? -65.969 -75.300 2.860 0.00 0 L +ATOM 15876 C CG . GLU L . 17 ? -67.157 -76.063 2.273 0.00 0 L +ATOM 15877 C CD . GLU L . 17 ? -68.353 -76.170 3.223 0.00 0 L +ATOM 15878 O OE1 . GLU L . 17 ? -68.841 -75.119 3.707 -5.09 0 L +ATOM 15879 O OE2 . GLU L . 17 ? -68.826 -77.306 3.473 0.00 0 L +ATOM 15880 N N . SER L . 18 ? -66.042 -73.043 0.989 0.00 0 L +ATOM 15881 C CA . SER L . 18 ? -66.148 -71.649 0.524 0.00 0 L +ATOM 15882 C C . SER L . 18 ? -67.368 -70.907 1.079 0.00 0 L +ATOM 15883 O O . SER L . 18 ? -68.294 -71.536 1.581 -0.14 0 L +ATOM 15884 C CB . SER L . 18 ? -66.076 -71.557 -1.012 0.00 0 L +ATOM 15885 O OG . SER L . 18 ? -66.801 -72.588 -1.655 -3.62 0 L +ATOM 15886 N N . VAL L . 19 ? -67.350 -69.573 1.000 0.00 0 L +ATOM 15887 C CA . VAL L . 19 ? -68.400 -68.737 1.606 0.00 0 L +ATOM 15888 C C . VAL L . 19 ? -68.897 -67.619 0.709 0.00 0 L +ATOM 15889 O O . VAL L . 19 ? -68.126 -67.015 -0.047 0.00 0 L +ATOM 15890 C CB . VAL L . 19 ? -67.932 -67.991 2.883 0.00 0 L +ATOM 15891 C CG1 . VAL L . 19 ? -69.100 -67.851 3.858 0.00 0 L +ATOM 15892 C CG2 . VAL L . 19 ? -66.707 -68.632 3.536 0.00 0 L +ATOM 15893 N N . SER L . 20 ? -70.183 -67.316 0.838 -3.03 0 L +ATOM 15894 C CA . SER L . 20 ? -70.715 -66.059 0.337 0.00 0 L +ATOM 15895 C C . SER L . 20 ? -71.040 -65.148 1.525 0.00 0 L +ATOM 15896 O O . SER L . 20 ? -71.718 -65.571 2.455 -1.88 0 L +ATOM 15897 C CB . SER L . 20 ? -71.967 -66.299 -0.516 0.00 0 L +ATOM 15898 O OG . SER L . 20 ? -71.724 -67.250 -1.543 0.00 0 L +ATOM 15899 N N . ILE L . 21 ? -70.539 -63.916 1.492 0.00 0 L +ATOM 15900 C CA . ILE L . 21 ? -70.862 -62.882 2.482 0.00 0 L +ATOM 15901 C C . ILE L . 21 ? -71.656 -61.785 1.803 0.00 0 L +ATOM 15902 O O . ILE L . 21 ? -71.234 -61.276 0.773 0.00 0 L +ATOM 15903 C CB . ILE L . 21 ? -69.595 -62.241 3.070 0.00 0 L +ATOM 15904 C CG1 . ILE L . 21 ? -68.774 -63.281 3.836 0.00 0 L +ATOM 15905 C CG2 . ILE L . 21 ? -69.962 -61.071 3.966 0.00 0 L +ATOM 15906 C CD1 . ILE L . 21 ? -67.423 -62.784 4.291 0.00 0 L +ATOM 15907 N N . SER L . 22 ? -72.796 -61.408 2.368 -1.09 0 L +ATOM 15908 C CA . SER L . 22 ? -73.659 -60.428 1.705 0.00 0 L +ATOM 15909 C C . SER L . 22 ? -73.573 -59.051 2.347 0.00 0 L +ATOM 15910 O O . SER L . 22 ? -73.025 -58.897 3.440 0.00 0 L +ATOM 15911 C CB . SER L . 22 ? -75.106 -60.919 1.666 0.00 0 L +ATOM 15912 O OG . SER L . 22 ? -75.531 -61.277 2.965 -4.29 0 L +ATOM 15913 N N . CYS L . 23 ? -74.116 -58.063 1.637 0.00 0 L +ATOM 15914 C CA . CYS L . 23 ? -74.148 -56.663 2.049 0.00 0 L +ATOM 15915 C C . CYS L . 23 ? -75.257 -55.996 1.232 0.00 0 L +ATOM 15916 O O . CYS L . 23 ? -75.450 -56.316 0.054 0.00 0 L +ATOM 15917 C CB . CYS L . 23 ? -72.778 -55.977 1.833 0.00 0 L +ATOM 15918 S SG . CYS L . 23 ? -72.743 -54.172 2.064 0.00 0 L +ATOM 15919 N N . ARG L . 24 ? -76.006 -55.095 1.862 0.00 0 L +ATOM 15920 C CA . ARG L . 24 ? -77.136 -54.447 1.203 0.00 0 L +ATOM 15921 C C . ARG L . 24 ? -77.087 -52.943 1.402 0.00 0 L +ATOM 15922 O O . ARG L . 24 ? -76.577 -52.467 2.410 0.00 0 L +ATOM 15923 C CB . ARG L . 24 ? -78.464 -54.982 1.750 0.00 0 L +ATOM 15924 C CG . ARG L . 24 ? -78.840 -56.383 1.299 0.00 0 L +ATOM 15925 C CD . ARG L . 24 ? -80.169 -56.812 1.902 0.00 0 L +ATOM 15926 N NE . ARG L . 24 ? -80.355 -58.264 1.844 -3.28 0 L +ATOM 15927 C CZ . ARG L . 24 ? -81.340 -58.936 2.446 0.00 0 L +ATOM 15928 N NH1 . ARG L . 24 ? -82.258 -58.301 3.170 0.00 0 L +ATOM 15929 N NH2 . ARG L . 24 ? -81.409 -60.258 2.322 0.00 0 L +ATOM 15930 N N . SER L . 25 ? -77.623 -52.200 0.439 0.00 0 L +ATOM 15931 C CA . SER L . 25 ? -77.788 -50.761 0.586 0.00 0 L +ATOM 15932 C C . SER L . 25 ? -79.227 -50.363 0.289 0.00 0 L +ATOM 15933 O O . SER L . 25 ? -79.956 -51.123 -0.340 0.00 0 L +ATOM 15934 C CB . SER L . 25 ? -76.830 -50.014 -0.336 0.00 0 L +ATOM 15935 O OG . SER L . 25 ? -77.161 -50.236 -1.688 0.00 0 L +ATOM 15936 N N . ASN L . 26 ? -79.635 -49.181 0.748 0.00 0 L +ATOM 15937 C CA . ASN L . 26 ? -80.980 -48.657 0.461 0.00 0 L +ATOM 15938 C C . ASN L . 26 ? -81.053 -47.780 -0.795 0.00 0 L +ATOM 15939 O O . ASN L . 26 ? -82.088 -47.727 -1.447 0.00 0 L +ATOM 15940 C CB . ASN L . 26 ? -81.589 -47.939 1.674 0.00 0 L +ATOM 15941 C CG . ASN L . 26 ? -80.614 -46.997 2.358 0.00 0 L +ATOM 15942 O OD1 . ASN L . 26 ? -79.442 -47.327 2.554 0.00 0 L +ATOM 15943 N ND2 . ASN L . 26 ? -81.102 -45.824 2.748 -1.51 0 L +ATOM 15944 N N . LYS L . 27 ? -79.964 -47.082 -1.113 0.00 0 L +ATOM 15945 C CA . LYS L . 27 ? -79.808 -46.450 -2.421 0.00 0 L +ATOM 15946 C C . LYS L . 27 ? -79.094 -47.421 -3.349 0.00 0 L +ATOM 15947 O O . LYS L . 27 ? -78.510 -48.410 -2.891 0.00 0 L +ATOM 15948 C CB . LYS L . 27 ? -78.991 -45.164 -2.315 0.00 0 L +ATOM 15949 C CG . LYS L . 27 ? -79.827 -43.907 -2.176 0.00 0 L +ATOM 15950 C CD . LYS L . 27 ? -79.187 -42.742 -2.914 0.00 0 L +ATOM 15951 C CE . LYS L . 27 ? -80.266 -41.827 -3.470 0.00 0 L +ATOM 15952 N NZ . LYS L . 27 ? -79.808 -41.070 -4.669 0.00 0 L +ATOM 15953 N N . SER L . 28 ? -79.141 -47.143 -4.649 -4.37 0 L +ATOM 15954 C CA . SER L . 28 ? -78.341 -47.891 -5.616 0.00 0 L +ATOM 15955 C C . SER L . 28 ? -76.928 -47.310 -5.676 0.00 0 L +ATOM 15956 O O . SER L . 28 ? -76.739 -46.088 -5.633 -2.14 0 L +ATOM 15957 C CB . SER L . 28 ? -78.984 -47.869 -7.006 0.00 0 L +ATOM 15958 O OG . SER L . 28 ? -78.357 -48.809 -7.867 0.00 0 L +ATOM 15959 N N . LEU L . 29 ? -75.934 -48.183 -5.777 0.00 0 L +ATOM 15960 C CA . LEU L . 29 ? -74.566 -47.710 -5.822 0.00 0 L +ATOM 15961 C C . LEU L . 29 ? -74.054 -47.558 -7.259 0.00 0 L +ATOM 15962 O O . LEU L . 29 ? -72.919 -47.120 -7.480 0.00 0 L +ATOM 15963 C CB . LEU L . 29 ? -73.660 -48.588 -4.944 0.00 0 L +ATOM 15964 C CG . LEU L . 29 ? -74.029 -48.678 -3.447 0.00 0 L +ATOM 15965 C CD1 . LEU L . 29 ? -72.964 -49.417 -2.663 0.00 0 L +ATOM 15966 C CD2 . LEU L . 29 ? -74.268 -47.315 -2.815 0.00 0 L +ATOM 15967 N N . LEU L . 30 ? -74.914 -47.885 -8.225 0.00 0 L +ATOM 15968 C CA . LEU L . 30 ? -74.604 -47.743 -9.651 0.00 0 L +ATOM 15969 C C . LEU L . 30 ? -74.627 -46.286 -10.087 0.00 0 L +ATOM 15970 O O . LEU L . 30 ? -75.682 -45.670 -10.122 0.00 0 L +ATOM 15971 C CB . LEU L . 30 ? -75.600 -48.554 -10.485 0.00 0 L +ATOM 15972 C CG . LEU L . 30 ? -75.456 -48.703 -12.006 0.00 0 L +ATOM 15973 C CD1 . LEU L . 30 ? -75.709 -50.148 -12.401 0.00 0 L +ATOM 15974 C CD2 . LEU L . 30 ? -76.420 -47.782 -12.742 0.00 0 L +ATOM 15975 N N . HIS L . 31 ? -73.461 -45.744 -10.414 0.00 0 L +ATOM 15976 C CA . HIS L . 31 ? -73.343 -44.395 -10.959 0.00 0 L +ATOM 15977 C C . HIS L . 31 ? -73.669 -44.444 -12.415 0.00 0 L +ATOM 15978 O O . HIS L . 31 ? -73.358 -45.429 -13.098 0.00 0 L +ATOM 15979 C CB . HIS L . 31 ? -71.913 -43.895 -10.795 0.00 0 L +ATOM 15980 C CG . HIS L . 31 ? -71.740 -42.416 -11.033 0.00 0 L +ATOM 15981 N ND1 . HIS L . 31 ? -71.255 -41.588 -10.090 0.00 0 L +ATOM 15982 C CD2 . HIS L . 31 ? -71.986 -41.629 -12.160 0.00 0 L +ATOM 15983 C CE1 . HIS L . 31 ? -71.201 -40.332 -10.579 0.00 0 L +ATOM 15984 N NE2 . HIS L . 31 ? -71.652 -40.361 -11.846 -3.70 0 L +ATOM 15985 N N . SER L . 32 ? -74.284 -43.373 -12.911 -0.84 0 L +ATOM 15986 C CA . SER L . 32 ? -74.570 -43.225 -14.339 0.00 0 L +ATOM 15987 C C . SER L . 32 ? -73.374 -43.618 -15.212 0.00 0 L +ATOM 15988 O O . SER L . 32 ? -73.543 -44.006 -16.372 0.00 0 L +ATOM 15989 C CB . SER L . 32 ? -75.011 -41.786 -14.660 0.00 0 L +ATOM 15990 O OG . SER L . 32 ? -73.931 -40.862 -14.576 -2.55 0 L +ATOM 15991 N N . ASN L . 33 ? -72.169 -43.518 -14.652 0.00 0 L +ATOM 15992 C CA . ASN L . 33 ? -70.959 -43.807 -15.411 0.00 0 L +ATOM 15993 C C . ASN L . 33 ? -70.713 -45.307 -15.584 0.00 0 L +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L +ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L +ATOM 15996 C CG . ASN L . 33 ? -69.207 -43.661 -13.545 0.00 0 L +ATOM 15997 O OD1 . ASN L . 33 ? -69.378 -44.851 -13.270 0.00 0 L +ATOM 15998 N ND2 . ASN L . 33 ? -68.546 -42.836 -12.747 -3.28 0 L +ATOM 15999 N N . GLY L . 34 ? -71.653 -46.115 -15.112 0.00 0 L +ATOM 16000 C CA . GLY L . 34 ? -71.576 -47.556 -15.289 0.00 0 L +ATOM 16001 C C . GLY L . 34 ? -70.803 -48.307 -14.222 0.00 0 L +ATOM 16002 O O . GLY L . 34 ? -70.862 -49.535 -14.183 0.00 0 L +ATOM 16003 N N . ASN L . 35 ? -70.068 -47.585 -13.368 0.00 0 L +ATOM 16004 C CA . ASN L . 35 ? -69.427 -48.194 -12.198 0.00 0 L +ATOM 16005 C C . ASN L . 35 ? -70.349 -48.248 -10.983 0.00 0 L +ATOM 16006 O O . ASN L . 35 ? -71.218 -47.388 -10.812 0.00 0 L +ATOM 16007 C CB . ASN L . 35 ? -68.171 -47.437 -11.795 0.00 0 L +ATOM 16008 C CG . ASN L . 35 ? -67.119 -47.438 -12.866 0.00 0 L +ATOM 16009 O OD1 . ASN L . 35 ? -66.231 -48.287 -12.874 0.00 0 L +ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L +ATOM 16011 N N . THR L . 36 ? -70.129 -49.250 -10.133 -2.19 0 L +ATOM 16012 C CA . THR L . 36 ? -70.889 -49.418 -8.896 0.00 0 L +ATOM 16013 C C . THR L . 36 ? -69.948 -49.312 -7.696 0.00 0 L +ATOM 16014 O O . THR L . 36 ? -69.172 -50.235 -7.442 0.00 0 L +ATOM 16015 C CB . THR L . 36 ? -71.593 -50.786 -8.878 0.00 0 L +ATOM 16016 O OG1 . THR L . 36 ? -72.299 -50.975 -10.112 -3.21 0 L +ATOM 16017 C CG2 . THR L . 36 ? -72.560 -50.890 -7.701 0.00 0 L +ATOM 16018 N N . TYR L . 37 ? -70.036 -48.205 -6.953 0.00 0 L +ATOM 16019 C CA . TYR L . 37 ? -69.024 -47.859 -5.936 0.00 0 L +ATOM 16020 C C . TYR L . 37 ? -69.202 -48.544 -4.558 0.00 0 L +ATOM 16021 O O . TYR L . 37 ? -69.406 -47.902 -3.513 0.00 0 L +ATOM 16022 C CB . TYR L . 37 ? -68.851 -46.334 -5.812 0.00 0 L +ATOM 16023 C CG . TYR L . 37 ? -68.392 -45.677 -7.096 0.00 0 L +ATOM 16024 C CD1 . TYR L . 37 ? -67.034 -45.502 -7.356 0.00 0 L +ATOM 16025 C CD2 . TYR L . 37 ? -69.313 -45.244 -8.064 0.00 0 L +ATOM 16026 C CE1 . TYR L . 37 ? -66.598 -44.920 -8.532 0.00 0 L +ATOM 16027 C CE2 . TYR L . 37 ? -68.882 -44.660 -9.244 0.00 0 L +ATOM 16028 C CZ . TYR L . 37 ? -67.520 -44.503 -9.472 0.00 0 L +ATOM 16029 O OH . TYR L . 37 ? -67.057 -43.917 -10.638 0.00 0 L +ATOM 16030 N N . LEU L . 38 ? -69.087 -49.864 -4.578 0.00 0 L +ATOM 16031 C CA . LEU L . 38 ? -69.041 -50.638 -3.371 0.00 0 L +ATOM 16032 C C . LEU L . 38 ? -67.629 -51.168 -3.201 0.00 0 L +ATOM 16033 O O . LEU L . 38 ? -67.041 -51.646 -4.165 0.00 0 L +ATOM 16034 C CB . LEU L . 38 ? -70.019 -51.806 -3.473 0.00 0 L +ATOM 16035 C CG . LEU L . 38 ? -69.952 -52.729 -2.267 0.00 0 L +ATOM 16036 C CD1 . LEU L . 38 ? -70.977 -52.326 -1.228 0.00 0 L +ATOM 16037 C CD2 . LEU L . 38 ? -70.176 -54.147 -2.731 0.00 0 L +ATOM 16038 N N . TYR L . 39 ? -67.090 -51.095 -1.985 0.00 0 L +ATOM 16039 C CA . TYR L . 39 ? -65.758 -51.629 -1.703 0.00 0 L +ATOM 16040 C C . TYR L . 39 ? -65.852 -52.735 -0.660 0.00 0 L +ATOM 16041 O O . TYR L . 39 ? -66.819 -52.785 0.101 0.00 0 L +ATOM 16042 C CB . TYR L . 39 ? -64.796 -50.524 -1.238 0.00 0 L +ATOM 16043 C CG . TYR L . 39 ? -64.310 -49.579 -2.327 0.00 0 L +ATOM 16044 C CD1 . TYR L . 39 ? -62.960 -49.503 -2.678 0.00 0 L +ATOM 16045 C CD2 . TYR L . 39 ? -65.193 -48.740 -2.984 0.00 0 L +ATOM 16046 C CE1 . TYR L . 39 ? -62.518 -48.626 -3.669 0.00 0 L +ATOM 16047 C CE2 . TYR L . 39 ? -64.766 -47.862 -3.970 0.00 0 L +ATOM 16048 C CZ . TYR L . 39 ? -63.433 -47.804 -4.320 0.00 0 L +ATOM 16049 O OH . TYR L . 39 ? -63.060 -46.899 -5.305 0.00 0 L +ATOM 16050 N N . TRP L . 40 ? -64.861 -53.620 -0.629 0.00 0 L +ATOM 16051 C CA . TRP L . 40 ? -64.779 -54.621 0.417 0.00 0 L +ATOM 16052 C C . TRP L . 40 ? -63.459 -54.518 1.088 0.00 0 L +ATOM 16053 O O . TRP L . 40 ? -62.439 -54.317 0.416 0.00 0 L +ATOM 16054 C CB . TRP L . 40 ? -64.931 -56.022 -0.141 0.00 0 L +ATOM 16055 C CG . TRP L . 40 ? -66.347 -56.395 -0.459 0.00 0 L +ATOM 16056 C CD1 . TRP L . 40 ? -67.013 -56.261 -1.680 0.00 0 L +ATOM 16057 C CD2 . TRP L . 40 ? -67.327 -56.974 0.448 0.00 0 L +ATOM 16058 N NE1 . TRP L . 40 ? -68.306 -56.706 -1.589 0.00 0 L +ATOM 16059 C CE2 . TRP L . 40 ? -68.564 -57.146 -0.337 0.00 0 L +ATOM 16060 C CE3 . TRP L . 40 ? -67.316 -57.345 1.784 0.00 0 L +ATOM 16061 C CZ2 . TRP L . 40 ? -69.718 -57.677 0.217 0.00 0 L +ATOM 16062 C CZ3 . TRP L . 40 ? -68.485 -57.880 2.333 0.00 0 L +ATOM 16063 C CH2 . TRP L . 40 ? -69.657 -58.042 1.565 0.00 0 L +ATOM 16064 N N . PHE L . 41 ? -63.470 -54.655 2.419 0.00 0 L +ATOM 16065 C CA . PHE L . 41 ? -62.248 -54.649 3.218 0.00 0 L +ATOM 16066 C C . PHE L . 41 ? -62.268 -55.816 4.189 0.00 0 L +ATOM 16067 O O . PHE L . 41 ? -63.342 -56.254 4.590 0.00 0 L +ATOM 16068 C CB . PHE L . 41 ? -62.122 -53.349 4.013 0.00 0 L +ATOM 16069 C CG . PHE L . 41 ? -62.102 -52.118 3.171 0.00 0 L +ATOM 16070 C CD1 . PHE L . 41 ? -60.900 -51.571 2.759 0.00 0 L +ATOM 16071 C CD2 . PHE L . 41 ? -63.280 -51.495 2.803 0.00 0 L +ATOM 16072 C CE1 . PHE L . 41 ? -60.871 -50.425 1.974 0.00 0 L +ATOM 16073 C CE2 . PHE L . 41 ? -63.261 -50.352 2.016 0.00 0 L +ATOM 16074 C CZ . PHE L . 41 ? -62.052 -49.814 1.601 0.00 0 L +ATOM 16075 N N . LEU L . 42 ? -61.086 -56.302 4.566 0.00 0 L +ATOM 16076 C CA . LEU L . 42 ? -60.941 -57.321 5.606 0.00 0 L +ATOM 16077 C C . LEU L . 42 ? -59.978 -56.872 6.700 0.00 0 L +ATOM 16078 O O . LEU L . 42 ? -58.883 -56.386 6.414 0.00 0 L +ATOM 16079 C CB . LEU L . 42 ? -60.423 -58.630 5.008 0.00 0 L +ATOM 16080 C CG . LEU L . 42 ? -59.571 -59.548 5.907 0.00 0 L +ATOM 16081 C CD1 . LEU L . 42 ? -60.432 -60.472 6.750 0.00 0 L +ATOM 16082 C CD2 . LEU L . 42 ? -58.578 -60.345 5.081 0.00 0 L +ATOM 16083 N N . GLN L . 43 ? -60.366 -57.073 7.955 0.00 0 L +ATOM 16084 C CA . GLN L . 43 ? -59.501 -56.700 9.071 0.00 0 L +ATOM 16085 C C . GLN L . 43 ? -59.111 -57.915 9.870 0.00 0 L +ATOM 16086 O O . GLN L . 43 ? -59.950 -58.560 10.480 -1.07 0 L +ATOM 16087 C CB . GLN L . 43 ? -60.191 -55.686 9.975 0.00 0 L +ATOM 16088 C CG . GLN L . 43 ? -59.275 -55.089 11.028 0.00 0 L +ATOM 16089 C CD . GLN L . 43 ? -59.940 -53.975 11.810 0.00 0 L +ATOM 16090 O OE1 . GLN L . 43 ? -61.165 -53.972 11.991 0.00 0 L +ATOM 16091 N NE2 . GLN L . 43 ? -59.138 -53.011 12.269 0.00 0 L +ATOM 16092 N N . ARG L . 44 ? -57.835 -58.245 9.860 0.00 0 L +ATOM 16093 C CA . ARG L . 44 ? -57.393 -59.380 10.637 0.00 0 L +ATOM 16094 C C . ARG L . 44 ? -57.236 -58.937 12.099 0.00 0 L +ATOM 16095 O O . ARG L . 44 ? -56.983 -57.757 12.357 0.00 0 L +ATOM 16096 C CB . ARG L . 44 ? -56.101 -59.955 10.049 0.00 0 L +ATOM 16097 C CG . ARG L . 44 ? -56.258 -60.465 8.620 0.00 0 L +ATOM 16098 C CD . ARG L . 44 ? -55.019 -61.210 8.142 0.00 0 L +ATOM 16099 N NE . ARG L . 44 ? -55.229 -61.813 6.830 -3.28 0 L +ATOM 16100 C CZ . ARG L . 44 ? -54.942 -61.227 5.667 0.00 0 L +ATOM 16101 N NH1 . ARG L . 44 ? -54.409 -60.007 5.641 -0.84 0 L +ATOM 16102 N NH2 . ARG L . 44 ? -55.184 -61.861 4.523 0.00 0 L +ATOM 16103 N N . PRO L . 45 ? -57.417 -59.867 13.063 0.00 0 L +ATOM 16104 C CA . PRO L . 45 ? -57.215 -59.503 14.466 0.00 0 L +ATOM 16105 C C . PRO L . 45 ? -55.887 -58.772 14.675 0.00 0 L +ATOM 16106 O O . PRO L . 45 ? -54.838 -59.291 14.282 -1.62 0 L +ATOM 16107 C CB . PRO L . 45 ? -57.199 -60.859 15.171 0.00 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16109 C CD . PRO L . 45 ? -57.864 -61.270 12.930 0.00 0 L +ATOM 16110 N N . GLY L . 46 ? -55.959 -57.564 15.245 -3.03 0 L +ATOM 16111 C CA . GLY L . 46 ? -54.778 -56.762 15.587 0.00 0 L +ATOM 16112 C C . GLY L . 46 ? -54.171 -55.907 14.482 0.00 0 L +ATOM 16113 O O . GLY L . 46 ? -53.167 -55.227 14.702 0.00 0 L +ATOM 16114 N N . GLN L . 47 ? -54.779 -55.935 13.297 0.00 0 L +ATOM 16115 C CA . GLN L . 47 ? -54.249 -55.243 12.124 0.00 0 L +ATOM 16116 C C . GLN L . 47 ? -55.224 -54.193 11.632 0.00 0 L +ATOM 16117 O O . GLN L . 47 ? -56.397 -54.236 11.969 0.00 0 L +ATOM 16118 C CB . GLN L . 47 ? -53.985 -56.244 11.002 0.00 0 L +ATOM 16119 C CG . GLN L . 47 ? -52.788 -57.142 11.244 0.00 0 L +ATOM 16120 C CD . GLN L . 47 ? -52.504 -58.068 10.079 0.00 0 L +ATOM 16121 O OE1 . GLN L . 47 ? -53.203 -58.050 9.065 0.00 0 L +ATOM 16122 N NE2 . GLN L . 47 ? -51.467 -58.882 10.216 0.00 0 L +ATOM 16123 N N . SER L . 48 ? -54.741 -53.249 10.830 -1.09 0 L +ATOM 16124 C CA . SER L . 48 ? -55.626 -52.266 10.213 0.00 0 L +ATOM 16125 C C . SER L . 48 ? -56.316 -52.914 9.013 0.00 0 L +ATOM 16126 O O . SER L . 48 ? -55.800 -53.884 8.467 -1.07 0 L +ATOM 16127 C CB . SER L . 48 ? -54.829 -51.062 9.750 0.00 0 L +ATOM 16128 O OG . SER L . 48 ? -54.323 -51.304 8.455 -6.43 0 L +ATOM 16129 N N . PRO L . 49 ? -57.483 -52.389 8.598 0.00 0 L +ATOM 16130 C CA . PRO L . 49 ? -58.179 -52.899 7.415 0.00 0 L +ATOM 16131 C C . PRO L . 49 ? -57.295 -53.051 6.176 0.00 0 L +ATOM 16132 O O . PRO L . 49 ? -56.267 -52.382 6.075 -2.14 0 L +ATOM 16133 C CB . PRO L . 49 ? -59.242 -51.825 7.169 0.00 0 L +ATOM 16134 C CG . PRO L . 49 ? -59.604 -51.384 8.543 0.00 0 L +ATOM 16135 C CD . PRO L . 49 ? -58.296 -51.377 9.300 0.00 0 L +ATOM 16136 N N . ARG L . 50 ? -57.699 -53.938 5.264 0.00 0 L +ATOM 16137 C CA . ARG L . 50 ? -57.080 -54.079 3.937 0.00 0 L +ATOM 16138 C C . ARG L . 50 ? -58.110 -54.000 2.821 0.00 0 L +ATOM 16139 O O . ARG L . 50 ? -59.238 -54.478 2.969 0.00 0 L +ATOM 16140 C CB . ARG L . 50 ? -56.325 -55.392 3.822 0.00 0 L +ATOM 16141 C CG . ARG L . 50 ? -55.018 -55.386 4.590 0.00 0 L +ATOM 16142 C CD . ARG L . 50 ? -54.063 -56.482 4.132 0.00 0 L +ATOM 16143 N NE . ARG L . 50 ? -53.290 -56.986 5.268 -1.09 0 L +ATOM 16144 C CZ . ARG L . 50 ? -52.128 -56.487 5.683 0.00 0 L +ATOM 16145 N NH1 . ARG L . 50 ? -51.557 -55.469 5.049 0.00 0 L +ATOM 16146 N NH2 . ARG L . 50 ? -51.528 -57.025 6.735 0.00 0 L +ATOM 16147 N N . LEU L . 51 ? -57.730 -53.402 1.695 -1.09 0 L +ATOM 16148 C CA . LEU L . 51 ? -58.622 -53.378 0.530 0.00 0 L +ATOM 16149 C C . LEU L . 51 ? -58.688 -54.760 -0.105 0.00 0 L +ATOM 16150 O O . LEU L . 51 ? -57.658 -55.393 -0.359 -2.14 0 L +ATOM 16151 C CB . LEU L . 51 ? -58.165 -52.339 -0.494 0.00 0 L +ATOM 16152 C CG . LEU L . 51 ? -59.012 -52.157 -1.750 0.00 0 L +ATOM 16153 C CD1 . LEU L . 51 ? -60.437 -51.770 -1.399 0.00 0 L +ATOM 16154 C CD2 . LEU L . 51 ? -58.387 -51.126 -2.681 0.00 0 L +ATOM 16155 N N . LEU L . 52 ? -59.901 -55.243 -0.328 0.00 0 L +ATOM 16156 C CA . LEU L . 52 ? -60.079 -56.497 -1.044 0.00 0 L +ATOM 16157 C C . LEU L . 52 ? -60.620 -56.250 -2.435 0.00 0 L +ATOM 16158 O O . LEU L . 52 ? -59.973 -56.584 -3.422 0.00 0 L +ATOM 16159 C CB . LEU L . 52 ? -61.007 -57.453 -0.289 0.00 0 L +ATOM 16160 C CG . LEU L . 52 ? -60.378 -58.241 0.863 0.00 0 L +ATOM 16161 C CD1 . LEU L . 52 ? -61.360 -59.287 1.355 0.00 0 L +ATOM 16162 C CD2 . LEU L . 52 ? -59.070 -58.892 0.453 0.00 0 L +ATOM 16163 N N . ILE L . 53 ? -61.815 -55.676 -2.499 0.00 0 L +ATOM 16164 C CA . ILE L . 53 ? -62.544 -55.525 -3.748 0.00 0 L +ATOM 16165 C C . ILE L . 53 ? -62.836 -54.057 -3.973 0.00 0 L +ATOM 16166 O O . ILE L . 53 ? -63.281 -53.374 -3.060 0.00 0 L +ATOM 16167 C CB . ILE L . 53 ? -63.857 -56.352 -3.740 0.00 0 L +ATOM 16168 C CG1 . ILE L . 53 ? -63.615 -57.787 -4.209 0.00 0 L +ATOM 16169 C CG2 . ILE L . 53 ? -64.871 -55.768 -4.699 0.00 0 L +ATOM 16170 C CD1 . ILE L . 53 ? -62.630 -58.571 -3.378 0.00 0 L +ATOM 16171 N N . PHE L . 54 ? -62.566 -53.568 -5.181 0.00 0 L +ATOM 16172 C CA . PHE L . 54 ? -62.878 -52.179 -5.506 0.00 0 L +ATOM 16173 C C . PHE L . 54 ? -63.891 -52.036 -6.629 0.00 0 L +ATOM 16174 O O . PHE L . 54 ? -63.898 -52.820 -7.585 0.00 0 L +ATOM 16175 C CB . PHE L . 54 ? -61.615 -51.359 -5.759 0.00 0 L +ATOM 16176 C CG . PHE L . 54 ? -60.921 -51.662 -7.046 0.00 0 L +ATOM 16177 C CD1 . PHE L . 54 ? -61.140 -50.868 -8.167 0.00 0 L +ATOM 16178 C CD2 . PHE L . 54 ? -59.996 -52.701 -7.128 0.00 0 L +ATOM 16179 C CE1 . PHE L . 54 ? -60.469 -51.116 -9.351 0.00 0 L +ATOM 16180 C CE2 . PHE L . 54 ? -59.326 -52.960 -8.317 0.00 0 L +ATOM 16181 C CZ . PHE L . 54 ? -59.567 -52.163 -9.427 0.00 0 L +ATOM 16182 N N . ARG L . 55 ? -64.752 -51.029 -6.488 0.00 0 L +ATOM 16183 C CA . ARG L . 55 ? -65.895 -50.813 -7.385 0.00 0 L +ATOM 16184 C C . ARG L . 55 ? -66.647 -52.121 -7.701 0.00 0 L +ATOM 16185 O O . ARG L . 55 ? -66.753 -52.524 -8.855 -1.48 0 L +ATOM 16186 C CB . ARG L . 55 ? -65.467 -50.069 -8.659 0.00 0 L +ATOM 16187 C CG . ARG L . 55 ? -64.779 -48.730 -8.411 0.00 0 L +ATOM 16188 C CD . ARG L . 55 ? -64.661 -47.866 -9.666 0.00 0 L +ATOM 16189 N NE . ARG L . 55 ? -63.924 -48.531 -10.744 0.00 0 L +ATOM 16190 C CZ . ARG L . 55 ? -62.600 -48.520 -10.889 0.00 0 L +ATOM 16191 N NH1 . ARG L . 55 ? -61.820 -47.871 -10.038 0.00 0 L +ATOM 16192 N NH2 . ARG L . 55 ? -62.053 -49.165 -11.900 0.00 0 L +ATOM 16193 N N . MET L . 56 ? -67.139 -52.777 -6.650 0.00 0 L +ATOM 16194 C CA . MET L . 56 ? -67.989 -53.985 -6.725 0.00 0 L +ATOM 16195 C C . MET L . 56 ? -67.317 -55.309 -7.097 0.00 0 L +ATOM 16196 O O . MET L . 56 ? -67.423 -56.276 -6.333 0.00 0 L +ATOM 16197 C CB . MET L . 56 ? -69.237 -53.769 -7.588 0.00 0 L +ATOM 16198 C CG . MET L . 56 ? -70.167 -54.975 -7.619 0.00 0 L +ATOM 16199 S SD . MET L . 56 ? -71.800 -54.648 -8.327 0.00 0 L +ATOM 16200 C CE . MET L . 56 ? -71.447 -54.423 -10.070 0.00 0 L +ATOM 16201 N N . SER L . 57 ? -66.649 -55.363 -8.252 0.00 0 L +ATOM 16202 C CA . SER L . 57 ? -66.179 -56.645 -8.803 0.00 0 L +ATOM 16203 C C . SER L . 57 ? -64.656 -56.796 -8.969 0.00 0 L +ATOM 16204 O O . SER L . 57 ? -64.152 -57.912 -9.143 -1.88 0 L +ATOM 16205 C CB . SER L . 57 ? -66.880 -56.935 -10.130 0.00 0 L +ATOM 16206 O OG . SER L . 57 ? -66.118 -56.443 -11.218 -1.21 0 L +ATOM 16207 N N . ASN L . 58 ? -63.935 -55.681 -8.897 0.00 0 L +ATOM 16208 C CA . ASN L . 58 ? -62.497 -55.661 -9.158 0.00 0 L +ATOM 16209 C C . ASN L . 58 ? -61.623 -55.955 -7.923 0.00 0 L +ATOM 16210 O O . ASN L . 58 ? -62.006 -55.651 -6.782 0.00 0 L +ATOM 16211 C CB . ASN L . 58 ? -62.142 -54.340 -9.827 0.00 0 L +ATOM 16212 C CG . ASN L . 58 ? -63.059 -54.036 -11.002 0.00 0 L +ATOM 16213 O OD1 . ASN L . 58 ? -63.074 -54.772 -11.992 -2.14 0 L +ATOM 16214 N ND2 . ASN L . 58 ? -63.848 -52.973 -10.892 -6.56 0 L +ATOM 16215 N N . LEU L . 59 ? -60.456 -56.558 -8.161 0.00 0 L +ATOM 16216 C CA . LEU L . 59 ? -59.570 -57.019 -7.089 0.00 0 L +ATOM 16217 C C . LEU L . 59 ? -58.356 -56.128 -6.790 0.00 0 L +ATOM 16218 O O . LEU L . 59 ? -57.669 -55.643 -7.697 0.00 0 L +ATOM 16219 C CB . LEU L . 59 ? -59.076 -58.423 -7.398 0.00 0 L +ATOM 16220 C CG . LEU L . 59 ? -59.857 -59.578 -6.803 0.00 0 L +ATOM 16221 C CD1 . LEU L . 59 ? -60.945 -60.010 -7.766 0.00 0 L +ATOM 16222 C CD2 . LEU L . 59 ? -58.900 -60.725 -6.509 0.00 0 L +ATOM 16223 N N . ALA L . 60 ? -58.083 -55.941 -5.505 0.00 0 L +ATOM 16224 C CA . ALA L . 60 ? -56.947 -55.145 -5.068 0.00 0 L +ATOM 16225 C C . ALA L . 60 ? -55.669 -55.965 -5.182 0.00 0 L +ATOM 16226 O O . ALA L . 60 ? -55.730 -57.188 -5.292 -1.07 0 L +ATOM 16227 C CB . ALA L . 60 ? -57.157 -54.666 -3.644 0.00 0 L +ATOM 16228 N N . SER L . 61 ? -54.522 -55.290 -5.150 -1.09 0 L +ATOM 16229 C CA . SER L . 61 ? -53.232 -55.944 -5.325 0.00 0 L +ATOM 16230 C C . SER L . 61 ? -52.935 -56.919 -4.212 0.00 0 L +ATOM 16231 O O . SER L . 61 ? -53.300 -56.689 -3.056 0.00 0 L +ATOM 16232 C CB . SER L . 61 ? -52.115 -54.916 -5.390 0.00 0 L +ATOM 16233 O OG . SER L . 61 ? -52.462 -53.886 -6.288 -0.81 0 L +ATOM 16234 N N . GLY L . 62 ? -52.269 -58.010 -4.576 -0.42 0 L +ATOM 16235 C CA . GLY L . 62 ? -51.835 -59.015 -3.622 0.00 0 L +ATOM 16236 C C . GLY L . 62 ? -52.943 -59.947 -3.198 0.00 0 L +ATOM 16237 O O . GLY L . 62 ? -52.693 -60.921 -2.501 0.00 0 L +ATOM 16238 N N . VAL L . 63 ? -54.168 -59.666 -3.626 0.00 0 L +ATOM 16239 C CA . VAL L . 63 ? -55.320 -60.432 -3.172 0.00 0 L +ATOM 16240 C C . VAL L . 63 ? -55.556 -61.666 -4.052 0.00 0 L +ATOM 16241 O O . VAL L . 63 ? -55.805 -61.539 -5.255 -2.95 0 L +ATOM 16242 C CB . VAL L . 63 ? -56.578 -59.545 -3.100 0.00 0 L +ATOM 16243 C CG1 . VAL L . 63 ? -57.800 -60.349 -2.686 0.00 0 L +ATOM 16244 C CG2 . VAL L . 63 ? -56.342 -58.388 -2.146 0.00 0 L +ATOM 16245 N N . PRO L . 64 ? -55.486 -62.866 -3.446 0.00 0 L +ATOM 16246 C CA . PRO L . 64 ? -55.640 -64.139 -4.148 0.00 0 L +ATOM 16247 C C . PRO L . 64 ? -56.910 -64.181 -4.975 0.00 0 L +ATOM 16248 O O . PRO L . 64 ? -57.894 -63.542 -4.619 0.00 0 L +ATOM 16249 C CB . PRO L . 64 ? -55.762 -65.154 -3.012 0.00 0 L +ATOM 16250 C CG . PRO L . 64 ? -55.122 -64.511 -1.832 0.00 0 L +ATOM 16251 C CD . PRO L . 64 ? -55.355 -63.047 -1.988 0.00 0 L +ATOM 16252 N N . ASP L . 65 ? -56.884 -64.956 -6.054 -3.03 0 L +ATOM 16253 C CA . ASP L . 65 ? -58.006 -65.069 -6.994 0.00 0 L +ATOM 16254 C C . ASP L . 65 ? -59.276 -65.729 -6.409 0.00 0 L +ATOM 16255 O O . ASP L . 65 ? -60.340 -65.701 -7.032 -1.21 0 L +ATOM 16256 C CB . ASP L . 65 ? -57.543 -65.817 -8.251 0.00 0 L +ATOM 16257 C CG . ASP L . 65 ? -58.451 -65.570 -9.449 0.00 0 L +ATOM 16258 O OD1 . ASP L . 65 ? -58.995 -64.444 -9.569 -4.43 0 L +ATOM 16259 O OD2 . ASP L . 65 ? -58.620 -66.502 -10.271 0.00 0 L +ATOM 16260 N N . ARG L . 66 ? -59.153 -66.313 -5.215 -1.09 0 L +ATOM 16261 C CA . ARG L . 66 ? -60.271 -66.932 -4.483 0.00 0 L +ATOM 16262 C C . ARG L . 66 ? -61.414 -65.959 -4.137 0.00 0 L +ATOM 16263 O O . ARG L . 66 ? -62.589 -66.361 -4.024 -1.07 0 L +ATOM 16264 C CB . ARG L . 66 ? -59.746 -67.561 -3.196 0.00 0 L +ATOM 16265 C CG . ARG L . 66 ? -58.604 -68.527 -3.430 0.00 0 L +ATOM 16266 C CD . ARG L . 66 ? -58.174 -69.218 -2.154 0.00 0 L +ATOM 16267 N NE . ARG L . 66 ? -57.173 -68.451 -1.423 0.00 0 L +ATOM 16268 C CZ . ARG L . 66 ? -57.411 -67.790 -0.293 0.00 0 L +ATOM 16269 N NH1 . ARG L . 66 ? -58.624 -67.796 0.245 0.00 0 L +ATOM 16270 N NH2 . ARG L . 66 ? -56.431 -67.132 0.308 -1.09 0 L +ATOM 16271 N N . PHE L . 67 ? -61.056 -64.687 -3.966 0.00 0 L +ATOM 16272 C CA . PHE L . 67 ? -62.011 -63.637 -3.652 0.00 0 L +ATOM 16273 C C . PHE L . 67 ? -62.659 -63.100 -4.918 0.00 0 L +ATOM 16274 O O . PHE L . 67 ? -61.978 -62.879 -5.920 0.00 0 L +ATOM 16275 C CB . PHE L . 67 ? -61.315 -62.502 -2.901 0.00 0 L +ATOM 16276 C CG . PHE L . 67 ? -60.756 -62.911 -1.571 0.00 0 L +ATOM 16277 C CD1 . PHE L . 67 ? -61.421 -62.582 -0.398 0.00 0 L +ATOM 16278 C CD2 . PHE L . 67 ? -59.567 -63.632 -1.488 0.00 0 L +ATOM 16279 C CE1 . PHE L . 67 ? -60.913 -62.955 0.835 0.00 0 L +ATOM 16280 C CE2 . PHE L . 67 ? -59.052 -64.009 -0.259 0.00 0 L +ATOM 16281 C CZ . PHE L . 67 ? -59.725 -63.670 0.907 0.00 0 L +ATOM 16282 N N . SER L . 68 ? -63.970 -62.884 -4.875 0.00 0 L +ATOM 16283 C CA . SER L . 68 ? -64.675 -62.257 -5.990 0.00 0 L +ATOM 16284 C C . SER L . 68 ? -65.905 -61.515 -5.493 0.00 0 L +ATOM 16285 O O . SER L . 68 ? -66.414 -61.817 -4.422 0.00 0 L +ATOM 16286 C CB . SER L . 68 ? -65.076 -63.306 -7.033 0.00 0 L +ATOM 16287 O OG . SER L . 68 ? -66.053 -64.207 -6.533 -4.02 0 L +ATOM 16288 N N . GLY L . 69 ? -66.402 -60.568 -6.277 -1.09 0 L +ATOM 16289 C CA . GLY L . 69 ? -67.532 -59.768 -5.844 0.00 0 L +ATOM 16290 C C . GLY L . 69 ? -68.580 -59.532 -6.899 0.00 0 L +ATOM 16291 O O . GLY L . 69 ? -68.310 -58.911 -7.914 -2.14 0 L +ATOM 16292 N N . SER L . 70 ? -69.782 -60.032 -6.655 0.00 0 L +ATOM 16293 C CA . SER L . 70 ? -70.908 -59.786 -7.539 0.00 0 L +ATOM 16294 C C . SER L . 70 ? -71.703 -58.651 -6.928 0.00 0 L +ATOM 16295 O O . SER L . 70 ? -71.258 -58.026 -5.956 0.00 0 L +ATOM 16296 C CB . SER L . 70 ? -71.788 -61.030 -7.649 0.00 0 L +ATOM 16297 O OG . SER L . 70 ? -71.048 -62.200 -7.341 0.00 0 L +ATOM 16298 N N . GLY L . 71 ? -72.880 -58.388 -7.486 -0.42 0 L +ATOM 16299 C CA . GLY L . 71 ? -73.756 -57.377 -6.927 0.00 0 L +ATOM 16300 C C . GLY L . 71 ? -74.726 -56.790 -7.923 0.00 0 L +ATOM 16301 O O . GLY L . 71 ? -74.368 -56.526 -9.075 0.00 0 L +ATOM 16302 N N . SER L . 72 ? -75.960 -56.589 -7.464 0.00 0 L +ATOM 16303 C CA . SER L . 72 ? -76.983 -55.863 -8.206 0.00 0 L +ATOM 16304 C C . SER L . 72 ? -76.694 -54.359 -8.146 0.00 0 L +ATOM 16305 O O . SER L . 72 ? -75.540 -53.924 -8.229 -1.07 0 L +ATOM 16306 C CB . SER L . 72 ? -78.358 -56.144 -7.593 0.00 0 L +ATOM 16307 O OG . SER L . 72 ? -78.495 -57.505 -7.227 0.00 0 L +ATOM 16308 N N . GLY L . 73 ? -77.750 -53.565 -8.009 0.00 0 L +ATOM 16309 C CA . GLY L . 73 ? -77.600 -52.145 -7.725 0.00 0 L +ATOM 16310 C C . GLY L . 73 ? -77.497 -51.941 -6.227 0.00 0 L +ATOM 16311 O O . GLY L . 73 ? -76.956 -50.930 -5.765 0.00 0 L +ATOM 16312 N N . THR L . 74 ? -78.008 -52.919 -5.473 0.00 0 L +ATOM 16313 C CA . THR L . 74 ? -78.200 -52.781 -4.028 0.00 0 L +ATOM 16314 C C . THR L . 74 ? -77.885 -54.039 -3.222 0.00 0 L +ATOM 16315 O O . THR L . 74 ? -77.570 -53.952 -2.030 -1.07 0 L +ATOM 16316 C CB . THR L . 74 ? -79.630 -52.344 -3.691 0.00 0 L +ATOM 16317 O OG1 . THR L . 74 ? -80.548 -53.313 -4.197 0.00 0 L +ATOM 16318 C CG2 . THR L . 74 ? -79.944 -50.982 -4.302 0.00 0 L +ATOM 16319 N N . ALA L . 75 ? -77.984 -55.207 -3.853 0.00 0 L +ATOM 16320 C CA . ALA L . 75 ? -77.579 -56.446 -3.193 0.00 0 L +ATOM 16321 C C . ALA L . 75 ? -76.200 -56.863 -3.679 0.00 0 L +ATOM 16322 O O . ALA L . 75 ? -76.001 -57.113 -4.867 -1.07 0 L +ATOM 16323 C CB . ALA L . 75 ? -78.590 -57.555 -3.428 0.00 0 L +ATOM 16324 N N . PHE L . 76 ? -75.252 -56.929 -2.750 0.00 0 L +ATOM 16325 C CA . PHE L . 76 ? -73.876 -57.254 -3.078 0.00 0 L +ATOM 16326 C C . PHE L . 76 ? -73.449 -58.461 -2.292 0.00 0 L +ATOM 16327 O O . PHE L . 76 ? -74.073 -58.811 -1.291 -2.14 0 L +ATOM 16328 C CB . PHE L . 76 ? -72.969 -56.075 -2.757 0.00 0 L +ATOM 16329 C CG . PHE L . 76 ? -73.536 -54.755 -3.181 0.00 0 L +ATOM 16330 C CD1 . PHE L . 76 ? -73.525 -54.376 -4.515 0.00 0 L +ATOM 16331 C CD2 . PHE L . 76 ? -74.101 -53.899 -2.252 0.00 0 L +ATOM 16332 C CE1 . PHE L . 76 ? -74.057 -53.158 -4.915 0.00 0 L +ATOM 16333 C CE2 . PHE L . 76 ? -74.634 -52.682 -2.645 0.00 0 L +ATOM 16334 C CZ . PHE L . 76 ? -74.609 -52.308 -3.978 0.00 0 L +ATOM 16335 N N . THR L . 77 ? -72.384 -59.103 -2.759 0.00 0 L +ATOM 16336 C CA . THR L . 77 ? -71.883 -60.324 -2.133 0.00 0 L +ATOM 16337 C C . THR L . 77 ? -70.406 -60.607 -2.455 0.00 0 L +ATOM 16338 O O . THR L . 77 ? -69.974 -60.505 -3.599 0.00 0 L +ATOM 16339 C CB . THR L . 77 ? -72.797 -61.552 -2.440 0.00 0 L +ATOM 16340 O OG1 . THR L . 77 ? -72.074 -62.770 -2.215 -2.14 0 L +ATOM 16341 C CG2 . THR L . 77 ? -73.348 -61.527 -3.876 0.00 0 L +ATOM 16342 N N . LEU L . 78 ? -69.640 -60.941 -1.425 0.00 0 L +ATOM 16343 C CA . LEU L . 78 ? -68.251 -61.334 -1.579 0.00 0 L +ATOM 16344 C C . LEU L . 78 ? -68.168 -62.845 -1.512 0.00 0 L +ATOM 16345 O O . LEU L . 78 ? -68.576 -63.446 -0.519 0.00 0 L +ATOM 16346 C CB . LEU L . 78 ? -67.392 -60.732 -0.464 0.00 0 L +ATOM 16347 C CG . LEU L . 78 ? -65.902 -61.098 -0.436 0.00 0 L +ATOM 16348 C CD1 . LEU L . 78 ? -65.179 -60.396 -1.570 0.00 0 L +ATOM 16349 C CD2 . LEU L . 78 ? -65.250 -60.733 0.888 0.00 0 L +ATOM 16350 N N . ARG L . 79 ? -67.657 -63.472 -2.568 0.00 0 L +ATOM 16351 C CA . ARG L . 79 ? -67.408 -64.899 -2.499 0.00 0 L +ATOM 16352 C C . ARG L . 79 ? -65.921 -65.159 -2.326 0.00 0 L +ATOM 16353 O O . ARG L . 79 ? -65.095 -64.638 -3.080 0.00 0 L +ATOM 16354 C CB . ARG L . 79 ? -67.990 -65.651 -3.700 0.00 0 L +ATOM 16355 C CG . ARG L . 79 ? -67.949 -67.162 -3.505 0.00 0 L +ATOM 16356 C CD . ARG L . 79 ? -68.945 -67.907 -4.379 0.00 0 L +ATOM 16357 N NE . ARG L . 79 ? -68.444 -68.163 -5.732 -1.68 0 L +ATOM 16358 C CZ . ARG L . 79 ? -67.708 -69.217 -6.087 0.00 0 L +ATOM 16359 N NH1 . ARG L . 79 ? -67.354 -70.137 -5.194 0.00 0 L +ATOM 16360 N NH2 . ARG L . 79 ? -67.317 -69.349 -7.349 0.00 0 L +ATOM 16361 N N . ILE L . 80 ? -65.602 -65.943 -1.299 0.00 0 L +ATOM 16362 C CA . ILE L . 80 ? -64.248 -66.415 -1.031 0.00 0 L +ATOM 16363 C C . ILE L . 80 ? -64.235 -67.903 -1.330 0.00 0 L +ATOM 16364 O O . ILE L . 80 ? -65.169 -68.611 -0.945 0.00 0 L +ATOM 16365 C CB . ILE L . 80 ? -63.862 -66.223 0.455 0.00 0 L +ATOM 16366 C CG1 . ILE L . 80 ? -63.897 -64.744 0.848 0.00 0 L +ATOM 16367 C CG2 . ILE L . 80 ? -62.505 -66.852 0.768 0.00 0 L +ATOM 16368 C CD1 . ILE L . 80 ? -63.788 -64.506 2.339 0.00 0 L +ATOM 16369 N N . SER L . 81 ? -63.187 -68.378 -2.005 0.00 0 L +ATOM 16370 C CA . SER L . 81 ? -63.065 -69.809 -2.320 0.00 0 L +ATOM 16371 C C . SER L . 81 ? -62.303 -70.601 -1.253 0.00 0 L +ATOM 16372 O O . SER L . 81 ? -62.739 -70.643 -0.111 0.00 0 L +ATOM 16373 C CB . SER L . 81 ? -62.519 -70.035 -3.733 0.00 0 L +ATOM 16374 O OG . SER L . 81 ? -63.479 -69.621 -4.694 0.00 0 L +ATOM 16375 N N . ARG L . 82 ? -61.188 -71.230 -1.604 0.00 0 L +ATOM 16376 C CA . ARG L . 82 ? -60.568 -72.203 -0.691 0.00 0 L +ATOM 16377 C C . ARG L . 82 ? -60.094 -71.559 0.622 0.00 0 L +ATOM 16378 O O . ARG L . 82 ? -58.954 -71.096 0.721 0.00 0 L +ATOM 16379 C CB . ARG L . 82 ? -59.441 -72.983 -1.392 0.00 0 L +ATOM 16380 C CG . ARG L . 82 ? -59.916 -74.101 -2.311 0.00 0 L +ATOM 16381 C CD . ARG L . 82 ? -58.774 -74.654 -3.154 0.00 0 L +ATOM 16382 N NE . ARG L . 82 ? -58.897 -76.102 -3.359 -1.93 0 L +ATOM 16383 C CZ . ARG L . 82 ? -58.067 -76.855 -4.088 0.00 0 L +ATOM 16384 N NH1 . ARG L . 82 ? -57.024 -76.313 -4.715 0.00 0 L +ATOM 16385 N NH2 . ARG L . 82 ? -58.284 -78.163 -4.195 0.00 0 L +ATOM 16386 N N . VAL L . 83 ? -60.976 -71.546 1.623 0.00 0 L +ATOM 16387 C CA . VAL L . 83 ? -60.771 -70.745 2.837 0.00 0 L +ATOM 16388 C C . VAL L . 83 ? -59.601 -71.204 3.697 0.00 0 L +ATOM 16389 O O . VAL L . 83 ? -59.510 -72.372 4.061 -0.40 0 L +ATOM 16390 C CB . VAL L . 83 ? -62.059 -70.609 3.682 0.00 0 L +ATOM 16391 C CG1 . VAL L . 83 ? -61.742 -70.153 5.093 0.00 0 L +ATOM 16392 C CG2 . VAL L . 83 ? -63.010 -69.613 3.040 0.00 0 L +ATOM 16393 N N . GLU L . 84 ? -58.712 -70.265 4.008 0.00 0 L +ATOM 16394 C CA . GLU L . 84 ? -57.501 -70.529 4.781 0.00 0 L +ATOM 16395 C C . GLU L . 84 ? -57.545 -69.860 6.146 0.00 0 L +ATOM 16396 O O . GLU L . 84 ? -58.448 -69.068 6.438 0.00 0 L +ATOM 16397 C CB . GLU L . 84 ? -56.283 -70.012 4.018 0.00 0 L +ATOM 16398 C CG . GLU L . 84 ? -55.996 -70.784 2.749 0.00 0 L +ATOM 16399 C CD . GLU L . 84 ? -55.198 -69.987 1.743 0.00 0 L +ATOM 16400 O OE1 . GLU L . 84 ? -54.070 -69.552 2.070 0.00 0 L +ATOM 16401 O OE2 . GLU L . 84 ? -55.700 -69.814 0.615 -1.48 0 L +ATOM 16402 N N . ALA L . 85 ? -56.549 -70.168 6.972 -1.93 0 L +ATOM 16403 C CA . ALA L . 85 ? -56.370 -69.511 8.262 0.00 0 L +ATOM 16404 C C . ALA L . 85 ? -56.117 -67.999 8.110 0.00 0 L +ATOM 16405 O O . ALA L . 85 ? -56.342 -67.233 9.047 0.00 0 L +ATOM 16406 C CB . ALA L . 85 ? -55.239 -70.179 9.031 0.00 0 L +ATOM 16407 N N . ALA L . 86 ? -55.659 -67.591 6.923 -1.09 0 L +ATOM 16408 C CA . ALA L . 86 ? -55.374 -66.188 6.593 0.00 0 L +ATOM 16409 C C . ALA L . 86 ? -56.634 -65.362 6.336 0.00 0 L +ATOM 16410 O O . ALA L . 86 ? -56.614 -64.139 6.480 0.00 0 L +ATOM 16411 C CB . ALA L . 86 ? -54.451 -66.100 5.389 0.00 0 L +ATOM 16412 N N . ASP L . 87 ? -57.728 -66.021 5.958 0.00 0 L +ATOM 16413 C CA . ASP L . 87 ? -58.959 -65.305 5.598 0.00 0 L +ATOM 16414 C C . ASP L . 87 ? -59.811 -64.941 6.823 0.00 0 L +ATOM 16415 O O . ASP L . 87 ? -60.802 -64.207 6.711 0.00 0 L +ATOM 16416 C CB . ASP L . 87 ? -59.781 -66.112 4.579 0.00 0 L +ATOM 16417 C CG . ASP L . 87 ? -58.931 -66.701 3.453 0.00 0 L +ATOM 16418 O OD1 . ASP L . 87 ? -57.916 -66.086 3.043 -1.07 0 L +ATOM 16419 O OD2 . ASP L . 87 ? -59.291 -67.794 2.969 0.00 0 L +ATOM 16420 N N . VAL L . 88 ? -59.415 -65.466 7.983 0.00 0 L +ATOM 16421 C CA . VAL L . 88 ? -60.052 -65.161 9.265 0.00 0 L +ATOM 16422 C C . VAL L . 88 ? -59.997 -63.653 9.529 0.00 0 L +ATOM 16423 O O . VAL L . 88 ? -58.990 -63.007 9.249 -1.07 0 L +ATOM 16424 C CB . VAL L . 88 ? -59.372 -65.934 10.424 0.00 0 L +ATOM 16425 C CG1 . VAL L . 88 ? -60.055 -65.642 11.750 0.00 0 L +ATOM 16426 C CG2 . VAL L . 88 ? -59.398 -67.430 10.149 0.00 0 L +ATOM 16427 N N . GLY L . 89 ? -61.082 -63.097 10.050 0.00 0 L +ATOM 16428 C CA . GLY L . 89 ? -61.135 -61.675 10.372 0.00 0 L +ATOM 16429 C C . GLY L . 89 ? -62.546 -61.152 10.280 0.00 0 L +ATOM 16430 O O . GLY L . 89 ? -63.496 -61.934 10.222 0.00 0 L +ATOM 16431 N N . ILE L . 90 ? -62.690 -59.830 10.283 0.00 0 L +ATOM 16432 C CA . ILE L . 90 ? -63.986 -59.199 10.010 0.00 0 L +ATOM 16433 C C . ILE L . 90 ? -63.942 -58.695 8.573 0.00 0 L +ATOM 16434 O O . ILE L . 90 ? -62.921 -58.134 8.147 0.00 0 L +ATOM 16435 C CB . ILE L . 90 ? -64.286 -58.025 10.971 0.00 0 L +ATOM 16436 C CG1 . ILE L . 90 ? -64.145 -58.463 12.434 0.00 0 L +ATOM 16437 C CG2 . ILE L . 90 ? -65.688 -57.491 10.734 0.00 0 L +ATOM 16438 C CD1 . ILE L . 90 ? -63.553 -57.404 13.343 0.00 0 L +ATOM 16439 N N . TYR L . 91 ? -65.021 -58.923 7.825 0.00 0 L +ATOM 16440 C CA . TYR L . 91 ? -65.166 -58.363 6.478 0.00 0 L +ATOM 16441 C C . TYR L . 91 ? -66.182 -57.246 6.527 0.00 0 L +ATOM 16442 O O . TYR L . 91 ? -67.319 -57.458 6.961 0.00 0 L +ATOM 16443 C CB . TYR L . 91 ? -65.578 -59.437 5.450 0.00 0 L +ATOM 16444 C CG . TYR L . 91 ? -64.503 -60.467 5.211 0.00 0 L +ATOM 16445 C CD1 . TYR L . 91 ? -64.420 -61.618 5.995 0.00 0 L +ATOM 16446 C CD2 . TYR L . 91 ? -63.544 -60.271 4.231 0.00 0 L +ATOM 16447 C CE1 . TYR L . 91 ? -63.416 -62.553 5.795 0.00 0 L +ATOM 16448 C CE2 . TYR L . 91 ? -62.539 -61.204 4.017 0.00 0 L +ATOM 16449 C CZ . TYR L . 91 ? -62.477 -62.335 4.800 0.00 0 L +ATOM 16450 O OH . TYR L . 91 ? -61.466 -63.233 4.580 0.00 0 L +ATOM 16451 N N . PHE L . 92 ? -65.757 -56.053 6.111 0.00 0 L +ATOM 16452 C CA . PHE L . 92 ? -66.610 -54.865 6.130 0.00 0 L +ATOM 16453 C C . PHE L . 92 ? -66.870 -54.465 4.718 0.00 0 L +ATOM 16454 O O . PHE L . 92 ? -65.945 -54.474 3.898 0.00 0 L +ATOM 16455 C CB . PHE L . 92 ? -65.910 -53.684 6.793 0.00 0 L +ATOM 16456 C CG . PHE L . 92 ? -65.715 -53.824 8.274 0.00 0 L +ATOM 16457 C CD1 . PHE L . 92 ? -66.759 -53.578 9.152 0.00 0 L +ATOM 16458 C CD2 . PHE L . 92 ? -64.467 -54.157 8.791 0.00 0 L +ATOM 16459 C CE1 . PHE L . 92 ? -66.571 -53.685 10.518 0.00 0 L +ATOM 16460 C CE2 . PHE L . 92 ? -64.267 -54.260 10.159 0.00 0 L +ATOM 16461 C CZ . PHE L . 92 ? -65.320 -54.025 11.024 0.00 0 L +ATOM 16462 N N . CYS L . 93 ? -68.114 -54.114 4.420 0.00 0 L +ATOM 16463 C CA . CYS L . 93 ? -68.412 -53.476 3.142 0.00 0 L +ATOM 16464 C C . CYS L . 93 ? -68.446 -51.970 3.369 0.00 0 L +ATOM 16465 O O . CYS L . 93 ? -68.696 -51.529 4.485 0.00 0 L +ATOM 16466 C CB . CYS L . 93 ? -69.711 -54.009 2.519 0.00 0 L +ATOM 16467 S SG . CYS L . 93 ? -71.250 -53.725 3.428 0.00 0 L +ATOM 16468 N N . LEU L . 94 ? -68.147 -51.194 2.329 0.00 0 L +ATOM 16469 C CA . LEU L . 94 ? -68.161 -49.722 2.390 0.00 0 L +ATOM 16470 C C . LEU L . 94 ? -68.722 -49.203 1.083 0.00 0 L +ATOM 16471 O O . LEU L . 94 ? -68.460 -49.792 0.030 0.00 0 L +ATOM 16472 C CB . LEU L . 94 ? -66.735 -49.180 2.606 0.00 0 L +ATOM 16473 C CG . LEU L . 94 ? -66.240 -47.713 2.526 0.00 0 L +ATOM 16474 C CD1 . LEU L . 94 ? -65.993 -47.239 1.099 0.00 0 L +ATOM 16475 C CD2 . LEU L . 94 ? -67.099 -46.717 3.288 0.00 0 L +ATOM 16476 N N . GLN L . 95 ? -69.504 -48.129 1.138 0.00 0 L +ATOM 16477 C CA . GLN L . 95 ? -69.967 -47.488 -0.092 0.00 0 L +ATOM 16478 C C . GLN L . 95 ? -69.166 -46.221 -0.329 0.00 0 L +ATOM 16479 O O . GLN L . 95 ? -68.829 -45.514 0.622 0.00 0 L +ATOM 16480 C CB . GLN L . 95 ? -71.464 -47.187 -0.055 0.00 0 L +ATOM 16481 C CG . GLN L . 95 ? -71.903 -46.202 1.022 0.00 0 L +ATOM 16482 C CD . GLN L . 95 ? -71.691 -44.739 0.662 0.00 0 L +ATOM 16483 O OE1 . GLN L . 95 ? -71.549 -44.367 -0.506 0.00 0 L +ATOM 16484 N NE2 . GLN L . 95 ? -71.675 -43.897 1.678 0.00 0 L +ATOM 16485 N N . HIS L . 96 ? -68.869 -45.928 -1.591 0.00 0 L +ATOM 16486 C CA . HIS L . 96 ? -68.049 -44.770 -1.913 0.00 0 L +ATOM 16487 C C . HIS L . 96 ? -68.718 -43.902 -2.948 0.00 0 L +ATOM 16488 O O . HIS L . 96 ? -68.087 -43.438 -3.902 0.00 0 L +ATOM 16489 C CB . HIS L . 96 ? -66.662 -45.237 -2.347 0.00 0 L +ATOM 16490 C CG . HIS L . 96 ? -65.642 -44.138 -2.445 0.00 0 L +ATOM 16491 N ND1 . HIS L . 96 ? -64.780 -44.049 -3.469 0.00 0 L +ATOM 16492 C CD2 . HIS L . 96 ? -65.365 -43.069 -1.603 0.00 0 L +ATOM 16493 C CE1 . HIS L . 96 ? -63.995 -42.973 -3.294 0.00 0 L +ATOM 16494 N NE2 . HIS L . 96 ? -64.358 -42.374 -2.153 0.00 0 L +ATOM 16495 N N . LEU L . 97 ? -70.012 -43.658 -2.754 0.00 0 L +ATOM 16496 C CA . LEU L . 97 ? -70.787 -42.878 -3.705 0.00 0 L +ATOM 16497 C C . LEU L . 97 ? -71.137 -41.464 -3.211 0.00 0 L +ATOM 16498 O O . LEU L . 97 ? -70.892 -40.482 -3.922 0.00 0 L +ATOM 16499 C CB . LEU L . 97 ? -72.049 -43.637 -4.125 0.00 0 L +ATOM 16500 C CG . LEU L . 97 ? -72.882 -42.936 -5.202 0.00 0 L +ATOM 16501 C CD1 . LEU L . 97 ? -72.112 -42.806 -6.506 0.00 0 L +ATOM 16502 C CD2 . LEU L . 97 ? -74.188 -43.663 -5.432 0.00 0 L +ATOM 16503 N N . GLU L . 98 ? -71.715 -41.353 -2.011 0.00 0 L +ATOM 16504 C CA . GLU L . 98 ? -72.086 -40.035 -1.479 0.00 0 L +ATOM 16505 C C . GLU L . 98 ? -71.794 -39.850 0.010 0.00 0 L +ATOM 16506 O O . GLU L . 98 ? -71.712 -40.810 0.751 0.00 0 L +ATOM 16507 C CB . GLU L . 98 ? -73.549 -39.694 -1.812 0.00 0 L +ATOM 16508 C CG . GLU L . 98 ? -74.595 -40.569 -1.135 0.00 0 L +ATOM 16509 C CD . GLU L . 98 ? -76.026 -40.173 -1.489 0.00 0 L +ATOM 16510 O OE1 . GLU L . 98 ? -76.805 -39.857 -0.556 0.00 0 L +ATOM 16511 O OE2 . GLU L . 98 ? -76.375 -40.180 -2.695 0.00 0 L +ATOM 16512 N N . TYR L . 99 ? -71.641 -38.600 0.430 -1.51 0 L +ATOM 16513 C CA . TYR L . 99 ? -71.333 -38.272 1.818 0.00 0 L +ATOM 16514 C C . TYR L . 99 ? -72.551 -38.419 2.731 0.00 0 L +ATOM 16515 O O . TYR L . 99 ? -73.673 -38.103 2.337 0.00 0 L +ATOM 16516 C CB . TYR L . 99 ? -70.762 -36.853 1.928 0.00 0 L +ATOM 16517 C CG . TYR L . 99 ? -69.537 -36.622 1.079 0.00 0 L +ATOM 16518 C CD1 . TYR L . 99 ? -68.339 -37.297 1.341 0.00 0 L +ATOM 16519 C CD2 . TYR L . 99 ? -69.570 -35.732 0.009 0.00 0 L +ATOM 16520 C CE1 . TYR L . 99 ? -67.220 -37.091 0.557 0.00 0 L +ATOM 16521 C CE2 . TYR L . 99 ? -68.448 -35.511 -0.776 0.00 0 L +ATOM 16522 C CZ . TYR L . 99 ? -67.282 -36.195 -0.503 0.00 0 L +ATOM 16523 O OH . TYR L . 99 ? -66.175 -35.986 -1.294 0.00 0 L +ATOM 16524 N N . PRO L . 100 ? -72.335 -38.938 3.949 0.00 0 L +ATOM 16525 C CA . PRO L . 100 ? -71.057 -39.494 4.412 0.00 0 L +ATOM 16526 C C . PRO L . 100 ? -70.821 -40.906 3.847 0.00 0 L +ATOM 16527 O O . PRO L . 100 ? -71.782 -41.600 3.488 0.00 0 L +ATOM 16528 C CB . PRO L . 100 ? -71.255 -39.563 5.922 0.00 0 L +ATOM 16529 C CG . PRO L . 100 ? -72.721 -39.823 6.077 0.00 0 L +ATOM 16530 C CD . PRO L . 100 ? -73.388 -39.040 4.977 0.00 0 L +ATOM 16531 N N . PHE L . 101 ? -69.561 -41.321 3.758 0.00 0 L +ATOM 16532 C CA . PHE L . 101 ? -69.255 -42.679 3.327 0.00 0 L +ATOM 16533 C C . PHE L . 101 ? -69.564 -43.609 4.478 0.00 0 L +ATOM 16534 O O . PHE L . 101 ? -69.382 -43.233 5.634 -3.21 0 L +ATOM 16535 C CB . PHE L . 101 ? -67.800 -42.819 2.886 0.00 0 L +ATOM 16536 C CG . PHE L . 101 ? -67.417 -41.906 1.761 0.00 0 L +ATOM 16537 C CD1 . PHE L . 101 ? -68.310 -41.615 0.742 0.00 0 L +ATOM 16538 C CD2 . PHE L . 101 ? -66.148 -41.353 1.705 0.00 0 L +ATOM 16539 C CE1 . PHE L . 101 ? -67.956 -40.770 -0.301 0.00 0 L +ATOM 16540 C CE2 . PHE L . 101 ? -65.779 -40.519 0.659 0.00 0 L +ATOM 16541 C CZ . PHE L . 101 ? -66.686 -40.224 -0.346 0.00 0 L +ATOM 16542 N N . THR L . 102 ? -70.049 -44.810 4.174 0.00 0 L +ATOM 16543 C CA . THR L . 102 ? -70.551 -45.668 5.226 0.00 0 L +ATOM 16544 C C . THR L . 102 ? -70.208 -47.147 5.110 0.00 0 L +ATOM 16545 O O . THR L . 102 ? -70.533 -47.809 4.118 0.00 0 L +ATOM 16546 C CB . THR L . 102 ? -72.056 -45.466 5.389 0.00 0 L +ATOM 16547 O OG1 . THR L . 102 ? -72.288 -44.078 5.640 -3.62 0 L +ATOM 16548 C CG2 . THR L . 102 ? -72.594 -46.292 6.576 0.00 0 L +ATOM 16549 N N . PHE L . 103 ? -69.551 -47.655 6.149 -1.09 0 L +ATOM 16550 C CA . PHE L . 103 ? -69.283 -49.066 6.277 0.00 0 L +ATOM 16551 C C . PHE L . 103 ? -70.501 -49.773 6.833 0.00 0 L +ATOM 16552 O O . PHE L . 103 ? -71.236 -49.206 7.633 -0.81 0 L +ATOM 16553 C CB . PHE L . 103 ? -68.114 -49.280 7.227 0.00 0 L +ATOM 16554 C CG . PHE L . 103 ? -66.859 -48.583 6.805 0.00 0 L +ATOM 16555 C CD1 . PHE L . 103 ? -65.956 -49.207 5.958 0.00 0 L +ATOM 16556 C CD2 . PHE L . 103 ? -66.580 -47.303 7.249 0.00 0 L +ATOM 16557 C CE1 . PHE L . 103 ? -64.795 -48.566 5.564 0.00 0 L +ATOM 16558 C CE2 . PHE L . 103 ? -65.418 -46.656 6.862 0.00 0 L +ATOM 16559 C CZ . PHE L . 103 ? -64.525 -47.287 6.015 0.00 0 L +ATOM 16560 N N . GLY L . 104 ? -70.715 -51.011 6.403 0.00 0 L +ATOM 16561 C CA . GLY L . 104 ? -71.644 -51.913 7.070 0.00 0 L +ATOM 16562 C C . GLY L . 104 ? -71.008 -52.394 8.360 0.00 0 L +ATOM 16563 O O . GLY L . 104 ? -69.813 -52.178 8.581 0.00 0 L +ATOM 16564 N N . ALA L . 105 ? -71.801 -53.047 9.209 -0.42 0 L +ATOM 16565 C CA . ALA L . 105 ? -71.341 -53.465 10.538 0.00 0 L +ATOM 16566 C C . ALA L . 105 ? -70.253 -54.560 10.528 0.00 0 L +ATOM 16567 O O . ALA L . 105 ? -69.568 -54.789 11.531 0.00 0 L +ATOM 16568 C CB . ALA L . 105 ? -72.522 -53.886 11.383 0.00 0 L +ATOM 16569 N N . GLY L . 106 ? -70.087 -55.228 9.395 0.00 0 L +ATOM 16570 C CA . GLY L . 106 ? -69.062 -56.253 9.292 0.00 0 L +ATOM 16571 C C . GLY L . 106 ? -69.553 -57.660 9.572 0.00 0 L +ATOM 16572 O O . GLY L . 106 ? -70.553 -57.855 10.260 0.00 0 L +ATOM 16573 N N . THR L . 107 ? -68.843 -58.636 9.015 0.00 0 L +ATOM 16574 C CA . THR L . 107 ? -69.108 -60.036 9.264 0.00 0 L +ATOM 16575 C C . THR L . 107 ? -67.805 -60.724 9.646 0.00 0 L +ATOM 16576 O O . THR L . 107 ? -66.848 -60.735 8.872 0.00 0 L +ATOM 16577 C CB . THR L . 107 ? -69.686 -60.722 8.020 0.00 0 L +ATOM 16578 O OG1 . THR L . 107 ? -70.969 -60.160 7.699 0.00 0 L +ATOM 16579 C CG2 . THR L . 107 ? -69.835 -62.206 8.277 0.00 0 L +ATOM 16580 N N . LYS L . 108 ? -67.767 -61.284 10.850 -1.09 0 L +ATOM 16581 C CA . LYS L . 108 ? -66.611 -62.035 11.320 0.00 0 L +ATOM 16582 C C . LYS L . 108 ? -66.562 -63.346 10.560 0.00 0 L +ATOM 16583 O O . LYS L . 108 ? -67.605 -63.903 10.216 0.00 0 L +ATOM 16584 C CB . LYS L . 108 ? -66.734 -62.296 12.822 0.00 0 L +ATOM 16585 C CG . LYS L . 108 ? -65.429 -62.605 13.543 0.00 0 L +ATOM 16586 C CD . LYS L . 108 ? -65.465 -62.077 14.972 0.00 0 L +ATOM 16587 C CE . LYS L . 108 ? -64.069 -61.703 15.448 0.00 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 16589 N N . LEU L . 109 ? -65.355 -63.822 10.273 0.00 0 L +ATOM 16590 C CA . LEU L . 109 ? -65.179 -65.106 9.613 0.00 0 L +ATOM 16591 C C . LEU L . 109 ? -64.338 -65.990 10.500 0.00 0 L +ATOM 16592 O O . LEU L . 109 ? -63.218 -65.635 10.889 -1.07 0 L +ATOM 16593 C CB . LEU L . 109 ? -64.503 -64.947 8.262 0.00 0 L +ATOM 16594 C CG . LEU L . 109 ? -64.509 -66.193 7.378 0.00 0 L +ATOM 16595 C CD1 . LEU L . 109 ? -65.540 -66.041 6.267 0.00 0 L +ATOM 16596 C CD2 . LEU L . 109 ? -63.134 -66.424 6.776 0.00 0 L +ATOM 16597 N N . GLU L . 110 ? -64.889 -67.148 10.821 0.00 0 L +ATOM 16598 C CA . GLU L . 110 ? -64.235 -68.067 11.724 0.00 0 L +ATOM 16599 C C . GLU L . 110 ? -64.067 -69.431 11.080 0.00 0 L +ATOM 16600 O O . GLU L . 110 ? -64.861 -69.826 10.222 0.00 0 L +ATOM 16601 C CB . GLU L . 110 ? -65.063 -68.205 12.997 0.00 0 L +ATOM 16602 C CG . GLU L . 110 ? -65.166 -66.931 13.819 0.00 0 L +ATOM 16603 C CD . GLU L . 110 ? -66.488 -66.822 14.555 0.00 0 L +ATOM 16604 O OE1 . GLU L . 110 ? -66.667 -65.826 15.287 -1.07 0 L +ATOM 16605 O OE2 . GLU L . 110 ? -67.348 -67.725 14.390 -2.14 0 L +ATOM 16606 N N . LEU L . 111 ? -63.034 -70.143 11.516 0.00 0 L +ATOM 16607 C CA . LEU L . 111 ? -62.850 -71.534 11.173 0.00 0 L +ATOM 16608 C C . LEU L . 111 ? -63.805 -72.406 11.985 0.00 0 L +ATOM 16609 O O . LEU L . 111 ? -63.924 -72.227 13.202 0.00 0 L +ATOM 16610 C CB . LEU L . 111 ? -61.404 -71.955 11.438 0.00 0 L +ATOM 16611 C CG . LEU L . 111 ? -60.299 -71.185 10.709 0.00 0 L +ATOM 16612 C CD1 . LEU L . 111 ? -58.938 -71.813 10.998 0.00 0 L +ATOM 16613 C CD2 . LEU L . 111 ? -60.563 -71.102 9.205 0.00 0 L +ATOM 16614 N N . LYS L . 112 ? -64.500 -73.325 11.309 0.00 0 L +ATOM 16615 C CA . LYS L . 112 ? -65.249 -74.392 11.986 0.00 0 L +ATOM 16616 C C . LYS L . 112 ? -64.337 -75.549 12.404 0.00 0 L +ATOM 16617 O O . LYS L . 112 ? -63.253 -75.739 11.863 -1.48 0 L +ATOM 16618 C CB . LYS L . 112 ? -66.404 -74.907 11.119 0.00 0 L +ATOM 16619 C CG . LYS L . 112 ? -67.377 -75.834 11.850 0.00 0 L +ATOM 16620 C CD . LYS L . 112 ? -68.583 -76.190 10.994 0.00 0 L +ATOM 16621 C CE . LYS L . 112 ? -69.412 -74.961 10.636 0.00 0 L +ATOM 16622 N NZ . LYS L . 112 ? -70.675 -75.335 9.940 0.00 0 L +ATOM 16623 N N . ARG L . 113 ? -64.803 -76.338 13.361 0.00 0 L +ATOM 16624 C CA . ARG L . 113 ? -63.985 -77.369 13.975 0.00 0 L +ATOM 16625 C C . ARG L . 113 ? -64.882 -78.404 14.639 0.00 0 L +ATOM 16626 O O . ARG L . 113 ? -66.078 -78.166 14.838 -2.55 0 L +ATOM 16627 C CB . ARG L . 113 ? -63.089 -76.704 15.010 0.00 0 L +ATOM 16628 C CG . ARG L . 113 ? -62.395 -77.642 15.956 0.00 0 L +ATOM 16629 C CD . ARG L . 113 ? -61.943 -76.881 17.185 0.00 0 L +ATOM 16630 N NE . ARG L . 113 ? -60.762 -77.511 17.753 0.00 0 L +ATOM 16631 C CZ . ARG L . 113 ? -60.763 -78.681 18.381 0.00 0 L +ATOM 16632 N NH1 . ARG L . 113 ? -61.896 -79.354 18.541 0.00 0 L +ATOM 16633 N NH2 . ARG L . 113 ? -59.624 -79.173 18.856 -3.45 0 L +ATOM 16634 N N . ALA L . 114 ? -64.310 -79.558 14.971 0.00 0 L +ATOM 16635 C CA . ALA L . 114 ? -65.020 -80.537 15.790 0.00 0 L +ATOM 16636 C C . ALA L . 114 ? -65.242 -79.900 17.152 0.00 0 L +ATOM 16637 O O . ALA L . 114 ? -64.363 -79.193 17.656 0.00 0 L +ATOM 16638 C CB . ALA L . 114 ? -64.212 -81.819 15.923 0.00 0 L +ATOM 16639 N N . ASP L . 115 ? -66.417 -80.131 17.736 0.00 0 L +ATOM 16640 C CA . ASP L . 115 ? -66.721 -79.616 19.073 0.00 0 L +ATOM 16641 C C . ASP L . 115 ? -65.653 -79.942 20.107 0.00 0 L +ATOM 16642 O O . ASP L . 115 ? -64.924 -80.942 19.985 0.00 0 L +ATOM 16643 C CB . ASP L . 115 ? -68.076 -80.110 19.561 0.00 0 L +ATOM 16644 C CG . ASP L . 115 ? -69.220 -79.319 18.977 0.00 0 L +ATOM 16645 O OD1 . ASP L . 115 ? -68.979 -78.431 18.129 0.00 0 L +ATOM 16646 O OD2 . ASP L . 115 ? -70.371 -79.592 19.365 -0.14 0 L +ATOM 16647 N N . ALA L . 116 ? -65.556 -79.065 21.105 0.00 0 L +ATOM 16648 C CA . ALA L . 116 ? -64.665 -79.251 22.240 0.00 0 L +ATOM 16649 C C . ALA L . 116 ? -65.356 -78.732 23.491 0.00 0 L +ATOM 16650 O O . ALA L . 116 ? -66.072 -77.727 23.449 0.00 0 L +ATOM 16651 C CB . ALA L . 116 ? -63.341 -78.536 22.016 0.00 0 L +ATOM 16652 N N . ALA L . 117 ? -65.155 -79.433 24.599 0.00 0 L +ATOM 16653 C CA . ALA L . 117 ? -65.758 -79.041 25.852 0.00 0 L +ATOM 16654 C C . ALA L . 117 ? -64.811 -78.113 26.608 0.00 0 L +ATOM 16655 O O . ALA L . 117 ? -63.600 -78.330 26.596 0.00 0 L +ATOM 16656 C CB . ALA L . 117 ? -66.099 -80.271 26.678 0.00 0 L +ATOM 16657 N N . PRO L . 118 ? -65.355 -77.063 27.255 0.00 0 L +ATOM 16658 C CA . PRO L . 118 ? -64.516 -76.199 28.074 0.00 0 L +ATOM 16659 C C . PRO L . 118 ? -63.911 -76.979 29.212 0.00 0 L +ATOM 16660 O O . PRO L . 118 ? -64.605 -77.744 29.868 0.00 0 L +ATOM 16661 C CB . PRO L . 118 ? -65.494 -75.155 28.626 0.00 0 L +ATOM 16662 C CG . PRO L . 118 ? -66.848 -75.720 28.422 0.00 0 L +ATOM 16663 C CD . PRO L . 118 ? -66.753 -76.606 27.223 0.00 0 L +ATOM 16664 N N . THR L . 119 ? -62.618 -76.812 29.426 0.00 0 L +ATOM 16665 C CA . THR L . 119 ? -62.002 -77.367 30.608 0.00 0 L +ATOM 16666 C C . THR L . 119 ? -62.017 -76.274 31.664 0.00 0 L +ATOM 16667 O O . THR L . 119 ? -61.217 -75.329 31.637 0.00 0 L +ATOM 16668 C CB . THR L . 119 ? -60.597 -77.926 30.326 0.00 0 L +ATOM 16669 O OG1 . THR L . 119 ? -59.931 -77.087 29.378 -3.21 0 L +ATOM 16670 C CG2 . THR L . 119 ? -60.703 -79.320 29.716 0.00 0 L +ATOM 16671 N N . VAL L . 120 ? -62.977 -76.402 32.576 -2.19 0 L +ATOM 16672 C CA . VAL L . 120 ? -63.247 -75.407 33.611 0.00 0 L +ATOM 16673 C C . VAL L . 120 ? -62.397 -75.594 34.862 0.00 0 L +ATOM 16674 O O . VAL L . 120 ? -62.165 -76.724 35.313 -6.43 0 L +ATOM 16675 C CB . VAL L . 120 ? -64.709 -75.446 34.034 0.00 0 L +ATOM 16676 C CG1 . VAL L . 120 ? -64.999 -74.294 34.975 0.00 0 L +ATOM 16677 C CG2 . VAL L . 120 ? -65.618 -75.413 32.807 0.00 0 L +ATOM 16678 N N . SER L . 121 ? -61.992 -74.461 35.436 0.00 0 L +ATOM 16679 C CA . SER L . 121 ? -60.976 -74.389 36.474 0.00 0 L +ATOM 16680 C C . SER L . 121 ? -61.179 -73.105 37.312 0.00 0 L +ATOM 16681 O O . SER L . 121 ? -61.310 -72.016 36.754 0.00 0 L +ATOM 16682 C CB . SER L . 121 ? -59.615 -74.402 35.787 0.00 0 L +ATOM 16683 O OG . SER L . 121 ? -58.590 -74.644 36.717 -6.43 0 L +ATOM 16684 N N . ILE L . 122 ? -61.221 -73.231 38.640 -1.09 0 L +ATOM 16685 C CA . ILE L . 122 ? -61.645 -72.124 39.535 0.00 0 L +ATOM 16686 C C . ILE L . 122 ? -60.630 -71.847 40.633 0.00 0 L +ATOM 16687 O O . ILE L . 122 ? -60.046 -72.764 41.178 -4.29 0 L +ATOM 16688 C CB . ILE L . 122 ? -63.030 -72.392 40.173 0.00 0 L +ATOM 16689 C CG1 . ILE L . 122 ? -63.606 -71.116 40.795 0.00 0 L +ATOM 16690 C CG2 . ILE L . 122 ? -62.947 -73.514 41.196 0.00 0 L +ATOM 16691 C CD1 . ILE L . 122 ? -65.048 -71.233 41.254 0.00 0 L +ATOM 16692 N N . PHE L . 123 ? -60.427 -70.578 40.959 0.00 0 L +ATOM 16693 C CA . PHE L . 123 ? -59.300 -70.187 41.802 0.00 0 L +ATOM 16694 C C . PHE L . 123 ? -59.687 -69.250 42.933 0.00 0 L +ATOM 16695 O O . PHE L . 123 ? -60.320 -68.213 42.714 0.00 0 L +ATOM 16696 C CB . PHE L . 123 ? -58.192 -69.561 40.953 0.00 0 L +ATOM 16697 C CG . PHE L . 123 ? -57.599 -70.504 39.945 0.00 0 L +ATOM 16698 C CD1 . PHE L . 123 ? -58.212 -70.701 38.712 0.00 0 L +ATOM 16699 C CD2 . PHE L . 123 ? -56.428 -71.198 40.232 0.00 0 L +ATOM 16700 C CE1 . PHE L . 123 ? -57.673 -71.581 37.794 0.00 0 L +ATOM 16701 C CE2 . PHE L . 123 ? -55.876 -72.070 39.312 0.00 0 L +ATOM 16702 C CZ . PHE L . 123 ? -56.501 -72.264 38.091 0.00 0 L +ATOM 16703 N N . PRO L . 124 ? -59.301 -69.618 44.159 0.00 0 L +ATOM 16704 C CA . PRO L . 124 ? -59.611 -68.798 45.320 0.00 0 L +ATOM 16705 C C . PRO L . 124 ? -58.715 -67.563 45.371 0.00 0 L +ATOM 16706 O O . PRO L . 124 ? -57.617 -67.583 44.810 0.00 0 L +ATOM 16707 C CB . PRO L . 124 ? -59.279 -69.722 46.490 0.00 0 L +ATOM 16708 C CG . PRO L . 124 ? -58.197 -70.602 45.968 0.00 0 L +ATOM 16709 C CD . PRO L . 124 ? -58.520 -70.816 44.516 0.00 0 L +ATOM 16710 N N . PRO L . 125 ? -59.165 -66.503 46.062 0.00 0 L +ATOM 16711 C CA . PRO L . 125 ? -58.312 -65.340 46.280 0.00 0 L +ATOM 16712 C C . PRO L . 125 ? -56.956 -65.742 46.861 0.00 0 L +ATOM 16713 O O . PRO L . 125 ? -56.861 -66.740 47.566 0.00 0 L +ATOM 16714 C CB . PRO L . 125 ? -59.092 -64.527 47.312 0.00 0 L +ATOM 16715 C CG . PRO L . 125 ? -60.509 -64.943 47.150 0.00 0 L +ATOM 16716 C CD . PRO L . 125 ? -60.476 -66.373 46.727 0.00 0 L +ATOM 16717 N N . SER L . 126 ? -55.917 -64.979 46.555 0.00 0 L +ATOM 16718 C CA . SER L . 126 ? -54.621 -65.185 47.181 0.00 0 L +ATOM 16719 C C . SER L . 126 ? -54.603 -64.474 48.528 0.00 0 L +ATOM 16720 O O . SER L . 126 ? -55.400 -63.554 48.766 0.00 0 L +ATOM 16721 C CB . SER L . 126 ? -53.507 -64.640 46.290 0.00 0 L +ATOM 16722 O OG . SER L . 126 ? -53.735 -63.275 45.964 0.00 0 L +ATOM 16723 N N . SER L . 127 ? -53.694 -64.894 49.403 -1.93 0 L +ATOM 16724 C CA . SER L . 127 ? -53.553 -64.258 50.701 0.00 0 L +ATOM 16725 C C . SER L . 127 ? -53.022 -62.850 50.519 0.00 0 L +ATOM 16726 O O . SER L . 127 ? -53.437 -61.940 51.234 -1.07 0 L +ATOM 16727 C CB . SER L . 127 ? -52.625 -65.056 51.612 0.00 0 L +ATOM 16728 O OG . SER L . 127 ? -51.272 -64.834 51.262 0.00 0 L +ATOM 16729 N N . GLU L . 128 ? -52.105 -62.674 49.567 -1.09 0 L +ATOM 16730 C CA . GLU L . 128 ? -51.584 -61.345 49.246 0.00 0 L +ATOM 16731 C C . GLU L . 128 ? -52.716 -60.365 48.905 0.00 0 L +ATOM 16732 O O . GLU L . 128 ? -52.803 -59.292 49.503 0.00 0 L +ATOM 16733 C CB . GLU L . 128 ? -50.560 -61.409 48.112 0.00 0 L +ATOM 16734 C CG . GLU L . 128 ? -49.962 -60.054 47.740 0.00 0 L +ATOM 16735 C CD . GLU L . 128 ? -49.022 -60.122 46.542 0.00 0 L +ATOM 16736 O OE1 . GLU L . 128 ? -48.533 -59.052 46.105 0.00 0 L +ATOM 16737 O OE2 . GLU L . 128 ? -48.769 -61.241 46.037 -2.14 0 L +ATOM 16738 N N . GLN L . 129 ? -53.585 -60.740 47.967 0.00 0 L +ATOM 16739 C CA . GLN L . 129 ? -54.758 -59.926 47.661 0.00 0 L +ATOM 16740 C C . GLN L . 129 ? -55.633 -59.685 48.888 0.00 0 L +ATOM 16741 O O . GLN L . 129 ? -56.054 -58.553 49.129 0.00 0 L +ATOM 16742 C CB . GLN L . 129 ? -55.601 -60.545 46.546 0.00 0 L +ATOM 16743 C CG . GLN L . 129 ? -56.599 -59.568 45.931 0.00 0 L +ATOM 16744 C CD . GLN L . 129 ? -57.675 -60.258 45.121 0.00 0 L +ATOM 16745 O OE1 . GLN L . 129 ? -58.775 -59.732 44.963 -3.21 0 L +ATOM 16746 N NE2 . GLN L . 129 ? -57.369 -61.448 44.611 0.00 0 L +ATOM 16747 N N . LEU L . 130 ? -55.918 -60.742 49.648 0.00 0 L +ATOM 16748 C CA . LEU L . 130 ? -56.674 -60.600 50.890 0.00 0 L +ATOM 16749 C C . LEU L . 130 ? -56.024 -59.566 51.828 0.00 0 L +ATOM 16750 O O . LEU L . 130 ? -56.712 -58.746 52.432 0.00 0 L +ATOM 16751 C CB . LEU L . 130 ? -56.853 -61.956 51.588 0.00 0 L +ATOM 16752 C CG . LEU L . 130 ? -57.760 -63.005 50.926 0.00 0 L +ATOM 16753 C CD1 . LEU L . 130 ? -57.547 -64.362 51.569 0.00 0 L +ATOM 16754 C CD2 . LEU L . 130 ? -59.241 -62.631 50.945 0.00 0 L +ATOM 16755 N N . THR L . 131 ? -54.699 -59.584 51.918 -1.09 0 L +ATOM 16756 C CA . THR L . 131 ? -53.978 -58.607 52.731 0.00 0 L +ATOM 16757 C C . THR L . 131 ? -54.350 -57.187 52.320 0.00 0 L +ATOM 16758 O O . THR L . 131 ? -54.500 -56.309 53.168 -4.02 0 L +ATOM 16759 C CB . THR L . 131 ? -52.451 -58.828 52.657 0.00 0 L +ATOM 16760 O OG1 . THR L . 131 ? -52.118 -60.059 53.319 -1.88 0 L +ATOM 16761 C CG2 . THR L . 131 ? -51.684 -57.679 53.313 0.00 0 L +ATOM 16762 N N . SER L . 132 ? -54.527 -56.981 51.019 0.00 0 L +ATOM 16763 C CA . SER L . 132 ? -54.882 -55.673 50.483 0.00 0 L +ATOM 16764 C C . SER L . 132 ? -56.366 -55.361 50.656 0.00 0 L +ATOM 16765 O O . SER L . 132 ? -56.792 -54.227 50.443 0.00 0 L +ATOM 16766 C CB . SER L . 132 ? -54.478 -55.561 49.010 0.00 0 L +ATOM 16767 O OG . SER L . 132 ? -55.501 -56.039 48.159 -0.14 0 L +ATOM 16768 N N . GLY L . 133 ? -57.155 -56.360 51.033 0.00 0 L +ATOM 16769 C CA . GLY L . 133 ? -58.562 -56.124 51.358 0.00 0 L +ATOM 16770 C C . GLY L . 133 ? -59.552 -56.501 50.275 0.00 0 L +ATOM 16771 O O . GLY L . 133 ? -60.751 -56.259 50.416 -2.69 0 L +ATOM 16772 N N . GLY L . 134 ? -59.053 -57.109 49.199 0.00 0 L +ATOM 16773 C CA . GLY L . 134 ? -59.904 -57.556 48.100 0.00 0 L +ATOM 16774 C C . GLY L . 134 ? -60.024 -59.065 48.019 0.00 0 L +ATOM 16775 O O . GLY L . 134 ? -59.197 -59.802 48.581 0.00 0 L +ATOM 16776 N N . ALA L . 135 ? -61.060 -59.524 47.318 0.00 0 L +ATOM 16777 C CA . ALA L . 135 ? -61.244 -60.944 47.064 0.00 0 L +ATOM 16778 C C . ALA L . 135 ? -61.636 -61.203 45.619 0.00 0 L +ATOM 16779 O O . ALA L . 135 ? -62.722 -60.816 45.163 0.00 0 L +ATOM 16780 C CB . ALA L . 135 ? -62.282 -61.523 48.004 0.00 0 L +ATOM 16781 N N . SER L . 136 ? -60.745 -61.863 44.891 0.00 0 L +ATOM 16782 C CA . SER L . 136 ? -61.068 -62.248 43.533 0.00 0 L +ATOM 16783 C C . SER L . 136 ? -61.078 -63.740 43.409 0.00 0 L +ATOM 16784 O O . SER L . 136 ? -60.093 -64.403 43.720 0.00 0 L +ATOM 16785 C CB . SER L . 136 ? -60.102 -61.629 42.523 0.00 0 L +ATOM 16786 O OG . SER L . 136 ? -60.590 -60.378 42.065 0.00 0 L +ATOM 16787 N N . VAL L . 137 ? -62.215 -64.260 42.972 0.00 0 L +ATOM 16788 C CA . VAL L . 137 ? -62.323 -65.648 42.547 0.00 0 L +ATOM 16789 C C . VAL L . 137 ? -62.299 -65.681 41.012 0.00 0 L +ATOM 16790 O O . VAL L . 137 ? -63.059 -64.966 40.349 0.00 0 L +ATOM 16791 C CB . VAL L . 137 ? -63.592 -66.328 43.112 0.00 0 L +ATOM 16792 C CG1 . VAL L . 137 ? -63.652 -67.794 42.695 0.00 0 L +ATOM 16793 C CG2 . VAL L . 137 ? -63.614 -66.217 44.628 0.00 0 L +ATOM 16794 N N . VAL L . 138 ? -61.409 -66.498 40.460 0.00 0 L +ATOM 16795 C CA . VAL L . 138 ? -61.190 -66.547 39.018 0.00 0 L +ATOM 16796 C C . VAL L . 138 ? -61.628 -67.894 38.474 0.00 0 L +ATOM 16797 O O . VAL L . 138 ? -61.460 -68.912 39.131 0.00 0 L +ATOM 16798 C CB . VAL L . 138 ? -59.707 -66.278 38.664 0.00 0 L +ATOM 16799 C CG1 . VAL L . 138 ? -59.443 -66.491 37.180 0.00 0 L +ATOM 16800 C CG2 . VAL L . 138 ? -59.318 -64.862 39.072 0.00 0 L +ATOM 16801 N N . CYS L . 139 ? -62.184 -67.887 37.270 0.00 0 L +ATOM 16802 C CA . CYS L . 139 ? -62.745 -69.087 36.662 0.00 0 L +ATOM 16803 C C . CYS L . 139 ? -62.365 -69.119 35.184 0.00 0 L +ATOM 16804 O O . CYS L . 139 ? -62.958 -68.414 34.366 0.00 0 L +ATOM 16805 C CB . CYS L . 139 ? -64.263 -69.072 36.843 0.00 0 L +ATOM 16806 S SG . CYS L . 139 ? -65.201 -70.478 36.214 0.00 0 L +ATOM 16807 N N . PHE L . 140 ? -61.352 -69.914 34.851 0.00 0 L +ATOM 16808 C CA . PHE L . 140 ? -60.976 -70.135 33.451 0.00 0 L +ATOM 16809 C C . PHE L . 140 ? -61.837 -71.226 32.812 0.00 0 L +ATOM 16810 O O . PHE L . 140 ? -62.009 -72.304 33.380 0.00 0 L +ATOM 16811 C CB . PHE L . 140 ? -59.504 -70.533 33.337 0.00 0 L +ATOM 16812 C CG . PHE L . 140 ? -58.543 -69.507 33.868 0.00 0 L +ATOM 16813 C CD1 . PHE L . 140 ? -58.558 -68.198 33.396 0.00 0 L +ATOM 16814 C CD2 . PHE L . 140 ? -57.595 -69.859 34.827 0.00 0 L +ATOM 16815 C CE1 . PHE L . 140 ? -57.660 -67.257 33.890 0.00 0 L +ATOM 16816 C CE2 . PHE L . 140 ? -56.691 -68.925 35.319 0.00 0 L +ATOM 16817 C CZ . PHE L . 140 ? -56.725 -67.623 34.851 0.00 0 L +ATOM 16818 N N . LEU L . 141 ? -62.396 -70.937 31.645 0.00 0 L +ATOM 16819 C CA . LEU L . 141 ? -62.965 -71.979 30.791 0.00 0 L +ATOM 16820 C C . LEU L . 141 ? -62.170 -71.967 29.482 0.00 0 L +ATOM 16821 O O . LEU L . 141 ? -62.347 -71.074 28.653 0.00 0 L +ATOM 16822 C CB . LEU L . 141 ? -64.452 -71.736 30.533 0.00 0 L +ATOM 16823 C CG . LEU L . 141 ? -65.272 -70.978 31.581 0.00 0 L +ATOM 16824 C CD1 . LEU L . 141 ? -66.504 -70.388 30.931 0.00 0 L +ATOM 16825 C CD2 . LEU L . 141 ? -65.720 -71.859 32.722 0.00 0 L +ATOM 16826 N N . ASN L . 142 ? -61.279 -72.946 29.318 0.00 0 L +ATOM 16827 C CA . ASN L . 142 ? -60.323 -72.961 28.195 0.00 0 L +ATOM 16828 C C . ASN L . 142 ? -60.659 -73.957 27.094 0.00 0 L +ATOM 16829 O O . ASN L . 142 ? -61.281 -74.986 27.352 0.00 0 L +ATOM 16830 C CB . ASN L . 142 ? -58.894 -73.212 28.699 0.00 0 L +ATOM 16831 C CG . ASN L . 142 ? -58.449 -72.180 29.716 0.00 0 L +ATOM 16832 O OD1 . ASN L . 142 ? -59.272 -71.468 30.277 0.00 0 L +ATOM 16833 N ND2 . ASN L . 142 ? -57.154 -72.090 29.956 -1.09 0 L +ATOM 16834 N N . ASN L . 143 ? -60.255 -73.619 25.870 0.00 0 L +ATOM 16835 C CA . ASN L . 143 ? -60.211 -74.550 24.729 0.00 0 L +ATOM 16836 C C . ASN L . 143 ? -61.526 -75.235 24.367 0.00 0 L +ATOM 16837 O O . ASN L . 143 ? -61.615 -76.458 24.320 0.00 0 L +ATOM 16838 C CB . ASN L . 143 ? -59.079 -75.563 24.917 0.00 0 L +ATOM 16839 C CG . ASN L . 143 ? -57.738 -74.890 25.153 0.00 0 L +ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L +ATOM 16841 N ND2 . ASN L . 143 ? -57.095 -74.460 24.075 -2.61 0 L +ATOM 16842 N N . PHE L . 144 ? -62.543 -74.434 24.092 0.00 0 L +ATOM 16843 C CA . PHE L . 144 ? -63.847 -74.956 23.709 0.00 0 L +ATOM 16844 C C . PHE L . 144 ? -64.292 -74.433 22.345 0.00 0 L +ATOM 16845 O O . PHE L . 144 ? -63.851 -73.382 21.888 0.00 0 L +ATOM 16846 C CB . PHE L . 144 ? -64.898 -74.626 24.786 0.00 0 L +ATOM 16847 C CG . PHE L . 144 ? -65.055 -73.154 25.065 0.00 0 L +ATOM 16848 C CD1 . PHE L . 144 ? -66.001 -72.398 24.375 0.00 0 L +ATOM 16849 C CD2 . PHE L . 144 ? -64.265 -72.525 26.015 0.00 0 L +ATOM 16850 C CE1 . PHE L . 144 ? -66.141 -71.035 24.616 0.00 0 L +ATOM 16851 C CE2 . PHE L . 144 ? -64.405 -71.165 26.269 0.00 0 L +ATOM 16852 C CZ . PHE L . 144 ? -65.345 -70.420 25.569 0.00 0 L +ATOM 16853 N N . TYR L . 145 ? -65.156 -75.195 21.697 0.00 0 L +ATOM 16854 C CA . TYR L . 145 ? -65.799 -74.803 20.459 0.00 0 L +ATOM 16855 C C . TYR L . 145 ? -67.170 -75.469 20.575 0.00 0 L +ATOM 16856 O O . TYR L . 145 ? -67.273 -76.535 21.189 0.00 0 L +ATOM 16857 C CB . TYR L . 145 ? -65.016 -75.301 19.216 0.00 0 L +ATOM 16858 C CG . TYR L . 145 ? -65.647 -74.809 17.926 0.00 0 L +ATOM 16859 C CD1 . TYR L . 145 ? -65.205 -73.630 17.311 0.00 0 L +ATOM 16860 C CD2 . TYR L . 145 ? -66.735 -75.489 17.350 0.00 0 L +ATOM 16861 C CE1 . TYR L . 145 ? -65.813 -73.150 16.158 0.00 0 L +ATOM 16862 C CE2 . TYR L . 145 ? -67.353 -75.012 16.205 0.00 0 L +ATOM 16863 C CZ . TYR L . 145 ? -66.890 -73.844 15.611 0.00 0 L +ATOM 16864 O OH . TYR L . 145 ? -67.510 -73.375 14.472 -4.29 0 L +ATOM 16865 N N . PRO L . 146 ? -68.239 -74.834 20.057 0.00 0 L +ATOM 16866 C CA . PRO L . 146 ? -68.321 -73.517 19.434 0.00 0 L +ATOM 16867 C C . PRO L . 146 ? -68.052 -72.341 20.376 0.00 0 L +ATOM 16868 O O . PRO L . 146 ? -67.768 -72.521 21.569 0.00 0 L +ATOM 16869 C CB . PRO L . 146 ? -69.768 -73.462 18.914 0.00 0 L +ATOM 16870 C CG . PRO L . 146 ? -70.515 -74.407 19.786 0.00 0 L +ATOM 16871 C CD . PRO L . 146 ? -69.547 -75.518 20.048 0.00 0 L +ATOM 16872 N N . LYS L . 147 ? -68.136 -71.150 19.785 -1.09 0 L +ATOM 16873 C CA . LYS L . 147 ? -67.975 -69.849 20.423 0.00 0 L +ATOM 16874 C C . LYS L . 147 ? -68.817 -69.707 21.704 0.00 0 L +ATOM 16875 O O . LYS L . 147 ? -68.286 -69.566 22.807 -6.43 0 L +ATOM 16876 C CB . LYS L . 147 ? -68.429 -68.805 19.397 0.00 0 L +ATOM 16877 C CG . LYS L . 147 ? -67.712 -67.473 19.412 0.00 0 L +ATOM 16878 C CD . LYS L . 147 ? -68.262 -66.585 18.306 0.00 0 L +ATOM 16879 C CE . LYS L . 147 ? -67.534 -65.257 18.287 0.00 0 L +ATOM 16880 N NZ . LYS L . 147 ? -68.067 -64.395 17.199 -2.77 0 L +ATOM 16881 N N . ASP L . 148 ? -70.135 -69.772 21.535 0.00 0 L +ATOM 16882 C CA . ASP L . 148 ? -71.086 -69.425 22.575 0.00 0 L +ATOM 16883 C C . ASP L . 148 ? -70.923 -70.210 23.850 0.00 0 L +ATOM 16884 O O . ASP L . 148 ? -70.748 -71.428 23.835 -3.21 0 L +ATOM 16885 C CB . ASP L . 148 ? -72.505 -69.560 22.045 0.00 0 L +ATOM 16886 C CG . ASP L . 148 ? -72.748 -68.661 20.856 0.00 0 L +ATOM 16887 O OD1 . ASP L . 148 ? -72.665 -67.423 21.024 -0.95 0 L +ATOM 16888 O OD2 . ASP L . 148 ? -72.989 -69.189 19.748 0.00 0 L +ATOM 16889 N N . ILE L . 149 ? -70.978 -69.488 24.960 -2.19 0 L +ATOM 16890 C CA . ILE L . 149 ? -70.866 -70.081 26.276 0.00 0 L +ATOM 16891 C C . ILE L . 149 ? -71.639 -69.197 27.241 0.00 0 L +ATOM 16892 O O . ILE L . 149 ? -71.977 -68.072 26.900 -2.69 0 L +ATOM 16893 C CB . ILE L . 149 ? -69.382 -70.263 26.678 0.00 0 L +ATOM 16894 C CG1 . ILE L . 149 ? -69.252 -71.245 27.854 0.00 0 L +ATOM 16895 C CG2 . ILE L . 149 ? -68.691 -68.909 26.890 0.00 0 L +ATOM 16896 C CD1 . ILE L . 149 ? -67.916 -71.952 27.918 0.00 0 L +ATOM 16897 N N . ASN L . 150 ? -71.937 -69.717 28.427 0.00 0 L +ATOM 16898 C CA . ASN L . 150 ? -72.700 -68.981 29.429 0.00 0 L +ATOM 16899 C C . ASN L . 150 ? -72.219 -69.298 30.834 0.00 0 L +ATOM 16900 O O . ASN L . 150 ? -72.148 -70.467 31.220 0.00 0 L +ATOM 16901 C CB . ASN L . 150 ? -74.184 -69.314 29.303 0.00 0 L +ATOM 16902 C CG . ASN L . 150 ? -75.073 -68.122 29.581 0.00 0 L +ATOM 16903 O OD1 . ASN L . 150 ? -75.211 -67.230 28.738 0.00 0 L +ATOM 16904 N ND2 . ASN L . 150 ? -75.692 -68.102 30.759 -3.45 0 L +ATOM 16905 N N . VAL L . 151 ? -71.884 -68.260 31.596 -0.84 0 L +ATOM 16906 C CA . VAL L . 151 ? -71.424 -68.449 32.977 0.00 0 L +ATOM 16907 C C . VAL L . 151 ? -72.416 -67.931 34.022 0.00 0 L +ATOM 16908 O O . VAL L . 151 ? -72.951 -66.820 33.911 0.00 0 L +ATOM 16909 C CB . VAL L . 151 ? -70.030 -67.847 33.214 0.00 0 L +ATOM 16910 C CG1 . VAL L . 151 ? -69.469 -68.313 34.544 0.00 0 L +ATOM 16911 C CG2 . VAL L . 151 ? -69.088 -68.265 32.104 0.00 0 L +ATOM 16912 N N . LYS L . 152 ? -72.684 -68.775 35.012 0.00 0 L +ATOM 16913 C CA . LYS L . 152 ? -73.462 -68.401 36.175 0.00 0 L +ATOM 16914 C C . LYS L . 152 ? -72.500 -68.406 37.329 0.00 0 L +ATOM 16915 O O . LYS L . 152 ? -71.686 -69.326 37.465 0.00 0 L +ATOM 16916 C CB . LYS L . 152 ? -74.540 -69.441 36.470 0.00 0 L +ATOM 16917 C CG . LYS L . 152 ? -75.951 -69.092 36.027 0.00 0 L +ATOM 16918 C CD . LYS L . 152 ? -76.958 -69.791 36.934 0.00 0 L +ATOM 16919 C CE . LYS L . 152 ? -78.131 -70.375 36.162 0.00 0 L +ATOM 16920 N NZ . LYS L . 152 ? -78.872 -69.373 35.347 -9.84 0 L +ATOM 16921 N N . TRP L . 153 ? -72.585 -67.388 38.171 -4.37 0 L +ATOM 16922 C CA . TRP L . 153 ? -71.889 -67.436 39.445 0.00 0 L +ATOM 16923 C C . TRP L . 153 ? -72.849 -67.746 40.556 0.00 0 L +ATOM 16924 O O . TRP L . 153 ? -73.989 -67.272 40.568 0.00 0 L +ATOM 16925 C CB . TRP L . 153 ? -71.152 -66.145 39.689 0.00 0 L +ATOM 16926 C CG . TRP L . 153 ? -69.776 -66.145 39.085 0.00 0 L +ATOM 16927 C CD1 . TRP L . 153 ? -69.381 -65.606 37.866 0.00 0 L +ATOM 16928 C CD2 . TRP L . 153 ? -68.551 -66.714 39.662 0.00 0 L +ATOM 16929 N NE1 . TRP L . 153 ? -68.036 -65.798 37.658 0.00 0 L +ATOM 16930 C CE2 . TRP L . 153 ? -67.481 -66.452 38.693 0.00 0 L +ATOM 16931 C CE3 . TRP L . 153 ? -68.245 -67.388 40.838 0.00 0 L +ATOM 16932 C CZ2 . TRP L . 153 ? -66.176 -66.848 38.917 0.00 0 L +ATOM 16933 C CZ3 . TRP L . 153 ? -66.921 -67.786 41.049 0.00 0 L +ATOM 16934 C CH2 . TRP L . 153 ? -65.912 -67.517 40.112 0.00 0 L +ATOM 16935 N N . LYS L . 154 ? -72.410 -68.582 41.486 0.00 0 L +ATOM 16936 C CA . LYS L . 154 ? -73.234 -68.924 42.631 0.00 0 L +ATOM 16937 C C . LYS L . 154 ? -72.446 -68.821 43.927 0.00 0 L +ATOM 16938 O O . LYS L . 154 ? -71.352 -69.399 44.058 0.00 0 L +ATOM 16939 C CB . LYS L . 154 ? -73.854 -70.309 42.474 0.00 0 L +ATOM 16940 C CG . LYS L . 154 ? -74.967 -70.366 41.443 0.00 0 L +ATOM 16941 C CD . LYS L . 154 ? -75.777 -71.647 41.534 0.00 0 L +ATOM 16942 C CE . LYS L . 154 ? -76.978 -71.577 40.605 0.00 0 L +ATOM 16943 N NZ . LYS L . 154 ? -78.107 -72.433 41.071 0.00 0 L +ATOM 16944 N N . ILE L . 155 ? -73.001 -68.057 44.870 0.00 0 L +ATOM 16945 C CA . ILE L . 155 ? -72.433 -67.941 46.207 0.00 0 L +ATOM 16946 C C . ILE L . 155 ? -73.384 -68.557 47.216 0.00 0 L +ATOM 16947 O O . ILE L . 155 ? -74.499 -68.073 47.389 -4.29 0 L +ATOM 16948 C CB . ILE L . 155 ? -72.166 -66.480 46.596 0.00 0 L +ATOM 16949 C CG1 . ILE L . 155 ? -71.334 -65.785 45.515 0.00 0 L +ATOM 16950 C CG2 . ILE L . 155 ? -71.471 -66.432 47.953 0.00 0 L +ATOM 16951 C CD1 . ILE L . 155 ? -71.201 -64.291 45.697 0.00 0 L +ATOM 16952 N N . ASP L . 156 ? -72.931 -69.617 47.881 0.00 0 L +ATOM 16953 C CA . ASP L . 156 ? -73.755 -70.360 48.850 0.00 0 L +ATOM 16954 C C . ASP L . 156 ? -75.105 -70.806 48.266 0.00 0 L +ATOM 16955 O O . ASP L . 156 ? -76.149 -70.677 48.902 -1.48 0 L +ATOM 16956 C CB . ASP L . 156 ? -73.945 -69.560 50.151 0.00 0 L +ATOM 16957 C CG . ASP L . 156 ? -72.677 -69.508 51.002 0.00 0 L +ATOM 16958 O OD1 . ASP L . 156 ? -71.775 -70.360 50.792 0.00 0 L +ATOM 16959 O OD2 . ASP L . 156 ? -72.584 -68.618 51.885 0.00 0 L +ATOM 16960 N N . GLY L . 157 ? -75.075 -71.318 47.042 -1.09 0 L +ATOM 16961 C CA . GLY L . 157 ? -76.262 -71.885 46.427 0.00 0 L +ATOM 16962 C C . GLY L . 157 ? -77.048 -70.959 45.517 0.00 0 L +ATOM 16963 O O . GLY L . 157 ? -77.753 -71.431 44.617 0.00 0 L +ATOM 16964 N N . SER L . 158 ? -76.951 -69.646 45.730 0.00 0 L +ATOM 16965 C CA . SER L . 158 ? -77.784 -68.729 44.948 0.00 0 L +ATOM 16966 C C . SER L . 158 ? -77.025 -67.897 43.917 0.00 0 L +ATOM 16967 O O . SER L . 158 ? -75.865 -67.536 44.118 0.00 0 L +ATOM 16968 C CB . SER L . 158 ? -78.672 -67.868 45.848 0.00 0 L +ATOM 16969 O OG . SER L . 158 ? -77.907 -67.179 46.806 0.00 0 L +ATOM 16970 N N . GLU L . 159 ? -77.705 -67.614 42.806 0.00 0 L +ATOM 16971 C CA . GLU L . 159 ? -77.117 -66.929 41.664 0.00 0 L +ATOM 16972 C C . GLU L . 159 ? -76.806 -65.496 42.007 0.00 0 L +ATOM 16973 O O . GLU L . 159 ? -77.607 -64.823 42.648 -1.21 0 L +ATOM 16974 C CB . GLU L . 159 ? -78.061 -66.972 40.462 0.00 0 L +ATOM 16975 C CG . GLU L . 159 ? -77.468 -66.362 39.199 0.00 0 L +ATOM 16976 C CD . GLU L . 159 ? -78.265 -66.689 37.954 0.00 0 L +ATOM 16977 O OE1 . GLU L . 159 ? -79.171 -67.549 38.039 0.00 0 L +ATOM 16978 O OE2 . GLU L . 159 ? -77.979 -66.092 36.889 -2.28 0 L +ATOM 16979 N N . ARG L . 160 ? -75.640 -65.035 41.574 0.00 0 L +ATOM 16980 C CA . ARG L . 160 ? -75.221 -63.674 41.836 0.00 0 L +ATOM 16981 C C . ARG L . 160 ? -74.500 -63.076 40.622 0.00 0 L +ATOM 16982 O O . ARG L . 160 ? -73.372 -63.463 40.317 -1.07 0 L +ATOM 16983 C CB . ARG L . 160 ? -74.321 -63.630 43.090 0.00 0 L +ATOM 16984 C CG . ARG L . 160 ? -74.992 -64.082 44.386 0.00 0 L +ATOM 16985 C CD . ARG L . 160 ? -75.776 -62.957 45.044 0.00 0 L +ATOM 16986 N NE . ARG L . 160 ? -77.181 -63.297 45.322 0.00 0 L +ATOM 16987 C CZ . ARG L . 160 ? -77.628 -63.916 46.418 0.00 0 L +ATOM 16988 N NH1 . ARG L . 160 ? -76.793 -64.311 47.371 -3.45 0 L +ATOM 16989 N NH2 . ARG L . 160 ? -78.923 -64.148 46.562 0.00 0 L +ATOM 16990 N N . GLN L . 161 ? -75.154 -62.148 39.924 -3.28 0 L +ATOM 16991 C CA . GLN L . 161 ? -74.490 -61.387 38.869 0.00 0 L +ATOM 16992 C C . GLN L . 161 ? -74.141 -60.022 39.413 0.00 0 L +ATOM 16993 O O . GLN L . 161 ? -75.035 -59.196 39.572 -0.54 0 L +ATOM 16994 C CB . GLN L . 161 ? -75.385 -61.188 37.636 0.00 0 L +ATOM 16995 C CG . GLN L . 161 ? -76.128 -62.417 37.131 0.00 0 L +ATOM 16996 C CD . GLN L . 161 ? -77.630 -62.317 37.335 0.00 0 L +ATOM 16997 O OE1 . GLN L . 161 ? -78.148 -61.269 37.726 0.00 0 L +ATOM 16998 N NE2 . GLN L . 161 ? -78.339 -63.407 37.060 -0.84 0 L +ATOM 16999 N N . ASN L . 162 ? -72.868 -59.768 39.711 -1.09 0 L +ATOM 17000 C CA . ASN L . 162 ? -72.478 -58.425 40.160 0.00 0 L +ATOM 17001 C C . ASN L . 162 ? -71.035 -57.986 39.951 0.00 0 L +ATOM 17002 O O . ASN L . 162 ? -70.749 -57.245 39.009 -0.14 0 L +ATOM 17003 C CB . ASN L . 162 ? -72.914 -58.154 41.601 0.00 0 L +ATOM 17004 C CG . ASN L . 162 ? -73.918 -57.016 41.707 0.00 0 L +ATOM 17005 O OD1 . ASN L . 162 ? -74.177 -56.295 40.731 -4.69 0 L +ATOM 17006 N ND2 . ASN L . 162 ? -74.477 -56.835 42.905 0.00 0 L +ATOM 17007 N N . GLY L . 163 ? -70.132 -58.411 40.830 -2.19 0 L +ATOM 17008 C CA . GLY L . 163 ? -68.735 -58.000 40.718 0.00 0 L +ATOM 17009 C C . GLY L . 163 ? -68.001 -58.906 39.760 0.00 0 L +ATOM 17010 O O . GLY L . 163 ? -66.841 -59.260 39.999 -1.07 0 L +ATOM 17011 N N . VAL L . 164 ? -68.696 -59.284 38.683 0.00 0 L +ATOM 17012 C CA . VAL L . 164 ? -68.216 -60.245 37.691 0.00 0 L +ATOM 17013 C C . VAL L . 164 ? -67.606 -59.493 36.507 0.00 0 L +ATOM 17014 O O . VAL L . 164 ? -68.166 -58.504 36.036 -0.95 0 L +ATOM 17015 C CB . VAL L . 164 ? -69.363 -61.142 37.149 0.00 0 L +ATOM 17016 C CG1 . VAL L . 164 ? -68.813 -62.277 36.305 0.00 0 L +ATOM 17017 C CG2 . VAL L . 164 ? -70.207 -61.720 38.265 0.00 0 L +ATOM 17018 N N . LEU L . 165 ? -66.455 -59.957 36.037 0.00 0 L +ATOM 17019 C CA . LEU L . 165 ? -65.870 -59.446 34.799 0.00 0 L +ATOM 17020 C C . LEU L . 165 ? -65.343 -60.576 33.907 0.00 0 L +ATOM 17021 O O . LEU L . 165 ? -64.531 -61.417 34.333 -1.07 0 L +ATOM 17022 C CB . LEU L . 165 ? -64.813 -58.355 35.061 0.00 0 L +ATOM 17023 C CG . LEU L . 165 ? -65.372 -56.932 35.276 0.00 0 L +ATOM 17024 C CD1 . LEU L . 165 ? -64.254 -55.932 35.504 0.00 0 L +ATOM 17025 C CD2 . LEU L . 165 ? -66.251 -56.454 34.125 0.00 0 L +ATOM 17026 N N . ASN L . 166 ? -65.841 -60.585 32.675 0.00 0 L +ATOM 17027 C CA . ASN L . 166 ? -65.553 -61.627 31.707 0.00 0 L +ATOM 17028 C C . ASN L . 166 ? -64.647 -61.139 30.579 0.00 0 L +ATOM 17029 O O . ASN L . 166 ? -64.730 -59.985 30.156 -3.62 0 L +ATOM 17030 C CB . ASN L . 166 ? -66.868 -62.144 31.128 0.00 0 L +ATOM 17031 C CG . ASN L . 166 ? -67.719 -62.849 32.158 0.00 0 L +ATOM 17032 O OD1 . ASN L . 166 ? -67.238 -63.220 33.221 0.00 0 L +ATOM 17033 N ND2 . ASN L . 166 ? -68.984 -63.056 31.840 0.00 0 L +ATOM 17034 N N . SER L . 167 ? -63.780 -62.019 30.096 0.00 0 L +ATOM 17035 C CA . SER L . 167 ? -62.934 -61.699 28.953 0.00 0 L +ATOM 17036 C C . SER L . 167 ? -62.822 -62.908 28.039 0.00 0 L +ATOM 17037 O O . SER L . 167 ? -62.640 -64.033 28.511 0.00 0 L +ATOM 17038 C CB . SER L . 167 ? -61.548 -61.241 29.413 0.00 0 L +ATOM 17039 O OG . SER L . 167 ? -60.741 -60.865 28.309 -0.40 0 L +ATOM 17040 N N . TRP L . 168 ? -62.945 -62.673 26.736 0.00 0 L +ATOM 17041 C CA . TRP L . 168 ? -62.829 -63.736 25.739 0.00 0 L +ATOM 17042 C C . TRP L . 168 ? -61.638 -63.504 24.865 0.00 0 L +ATOM 17043 O O . TRP L . 168 ? -61.349 -62.370 24.482 -2.28 0 L +ATOM 17044 C CB . TRP L . 168 ? -64.063 -63.788 24.862 0.00 0 L +ATOM 17045 C CG . TRP L . 168 ? -65.362 -63.965 25.599 0.00 0 L +ATOM 17046 C CD1 . TRP L . 168 ? -66.089 -65.141 25.768 0.00 0 L +ATOM 17047 C CD2 . TRP L . 168 ? -66.156 -62.928 26.275 0.00 0 L +ATOM 17048 N NE1 . TRP L . 168 ? -67.235 -64.913 26.488 -2.61 0 L +ATOM 17049 C CE2 . TRP L . 168 ? -67.339 -63.612 26.825 0.00 0 L +ATOM 17050 C CE3 . TRP L . 168 ? -66.011 -61.555 26.479 0.00 0 L +ATOM 17051 C CZ2 . TRP L . 168 ? -68.315 -62.934 27.537 0.00 0 L +ATOM 17052 C CZ3 . TRP L . 168 ? -67.004 -60.884 27.200 0.00 0 L +ATOM 17053 C CH2 . TRP L . 168 ? -68.128 -61.559 27.714 0.00 0 L +ATOM 17054 N N . THR L . 169 ? -60.932 -64.576 24.532 0.00 0 L +ATOM 17055 C CA . THR L . 169 ? -59.876 -64.503 23.535 0.00 0 L +ATOM 17056 C C . THR L . 169 ? -60.534 -64.652 22.176 0.00 0 L +ATOM 17057 O O . THR L . 169 ? -61.705 -65.030 22.083 -7.50 0 L +ATOM 17058 C CB . THR L . 169 ? -58.883 -65.659 23.681 0.00 0 L +ATOM 17059 O OG1 . THR L . 169 ? -59.602 -66.893 23.567 -3.21 0 L +ATOM 17060 C CG2 . THR L . 169 ? -58.160 -65.606 25.017 0.00 0 L +ATOM 17061 N N . ASP L . 170 ? -59.781 -64.341 21.125 -1.09 0 L +ATOM 17062 C CA . ASP L . 170 ? -60.198 -64.655 19.757 0.00 0 L +ATOM 17063 C C . ASP L . 170 ? -60.000 -66.141 19.496 0.00 0 L +ATOM 17064 O O . ASP L . 170 ? -59.364 -66.839 20.296 0.00 0 L +ATOM 17065 C CB . ASP L . 170 ? -59.365 -63.866 18.744 0.00 0 L +ATOM 17066 C CG . ASP L . 170 ? -59.393 -62.381 18.996 0.00 0 L +ATOM 17067 O OD1 . ASP L . 170 ? -60.504 -61.845 19.209 -0.54 0 L +ATOM 17068 O OD2 . ASP L . 170 ? -58.305 -61.756 18.974 -1.88 0 L +ATOM 17069 N N . GLN L . 171 ? -60.530 -66.622 18.373 -3.28 0 L +ATOM 17070 C CA . GLN L . 171 ? -60.264 -67.987 17.943 0.00 0 L +ATOM 17071 C C . GLN L . 171 ? -58.755 -68.217 17.901 0.00 0 L +ATOM 17072 O O . GLN L . 171 ? -58.017 -67.401 17.354 -1.21 0 L +ATOM 17073 C CB . GLN L . 171 ? -60.912 -68.264 16.584 0.00 0 L +ATOM 17074 C CG . GLN L . 171 ? -60.801 -69.711 16.116 0.00 0 L +ATOM 17075 C CD . GLN L . 171 ? -61.936 -70.132 15.189 0.00 0 L +ATOM 17076 O OE1 . GLN L . 171 ? -62.468 -71.237 15.304 0.00 0 L +ATOM 17077 N NE2 . GLN L . 171 ? -62.311 -69.252 14.269 0.00 0 L +ATOM 17078 N N . ASP L . 172 ? -58.307 -69.300 18.531 0.00 0 L +ATOM 17079 C CA . ASP L . 172 ? -56.907 -69.710 18.488 0.00 0 L +ATOM 17080 C C . ASP L . 172 ? -56.598 -70.229 17.080 0.00 0 L +ATOM 17081 O O . ASP L . 172 ? -57.288 -71.119 16.574 -1.07 0 L +ATOM 17082 C CB . ASP L . 172 ? -56.645 -70.803 19.531 0.00 0 L +ATOM 17083 C CG . ASP L . 172 ? -55.160 -71.057 19.764 0.00 0 L +ATOM 17084 O OD1 . ASP L . 172 ? -54.634 -72.083 19.283 -1.48 0 L +ATOM 17085 O OD2 . ASP L . 172 ? -54.514 -70.230 20.436 0.00 0 L +ATOM 17086 N N . SER L . 173 ? -55.579 -69.661 16.440 -2.19 0 L +ATOM 17087 C CA . SER L . 173 ? -55.240 -70.030 15.059 0.00 0 L +ATOM 17088 C C . SER L . 173 ? -54.585 -71.406 15.001 0.00 0 L +ATOM 17089 O O . SER L . 173 ? -54.738 -72.129 14.019 0.00 0 L +ATOM 17090 C CB . SER L . 173 ? -54.331 -68.982 14.419 0.00 0 L +ATOM 17091 O OG . SER L . 173 ? -53.254 -68.667 15.283 -0.14 0 L +ATOM 17092 N N . LYS L . 174 ? -53.875 -71.762 16.069 0.00 0 L +ATOM 17093 C CA . LYS L . 174 ? -53.197 -73.052 16.178 0.00 0 L +ATOM 17094 C C . LYS L . 174 ? -54.162 -74.248 16.296 0.00 0 L +ATOM 17095 O O . LYS L . 174 ? -53.846 -75.333 15.819 0.00 0 L +ATOM 17096 C CB . LYS L . 174 ? -52.234 -73.030 17.371 0.00 0 L +ATOM 17097 C CG . LYS L . 174 ? -51.088 -74.026 17.307 0.00 0 L +ATOM 17098 C CD . LYS L . 174 ? -49.779 -73.357 16.913 0.00 0 L +ATOM 17099 C CE . LYS L . 174 ? -48.630 -74.357 16.901 0.00 0 L +ATOM 17100 N NZ . LYS L . 174 ? -47.317 -73.683 16.709 0.00 0 L +ATOM 17101 N N . ASP L . 175 ? -55.325 -74.055 16.927 0.00 0 L +ATOM 17102 C CA . ASP L . 175 ? -56.284 -75.159 17.151 0.00 0 L +ATOM 17103 C C . ASP L . 175 ? -57.785 -74.828 16.999 0.00 0 L +ATOM 17104 O O . ASP L . 175 ? -58.629 -75.704 17.191 -1.48 0 L +ATOM 17105 C CB . ASP L . 175 ? -56.028 -75.835 18.509 0.00 0 L +ATOM 17106 C CG . ASP L . 175 ? -56.571 -75.031 19.692 0.00 0 L +ATOM 17107 O OD1 . ASP L . 175 ? -57.347 -74.062 19.489 0.00 0 L +ATOM 17108 O OD2 . ASP L . 175 ? -56.215 -75.381 20.840 0.00 0 L +ATOM 17109 N N . SER L . 176 ? -58.113 -73.575 16.684 0.00 0 L +ATOM 17110 C CA . SER L . 176 ? -59.505 -73.159 16.382 0.00 0 L +ATOM 17111 C C . SER L . 176 ? -60.463 -73.136 17.585 0.00 0 L +ATOM 17112 O O . SER L . 176 ? -61.669 -72.966 17.418 0.00 0 L +ATOM 17113 C CB . SER L . 176 ? -60.100 -73.996 15.238 0.00 0 L +ATOM 17114 O OG . SER L . 176 ? -59.467 -73.695 14.008 -6.17 0 L +ATOM 17115 N N . THR L . 177 ? -59.922 -73.303 18.788 0.00 0 L +ATOM 17116 C CA . THR L . 177 ? -60.733 -73.260 20.005 0.00 0 L +ATOM 17117 C C . THR L . 177 ? -60.797 -71.847 20.577 0.00 0 L +ATOM 17118 O O . THR L . 177 ? -59.996 -70.983 20.223 0.00 0 L +ATOM 17119 C CB . THR L . 177 ? -60.209 -74.223 21.104 0.00 0 L +ATOM 17120 O OG1 . THR L . 177 ? -58.943 -73.766 21.607 0.00 0 L +ATOM 17121 C CG2 . THR L . 177 ? -60.079 -75.641 20.581 0.00 0 L +ATOM 17122 N N . TYR L . 178 ? -61.749 -71.633 21.476 0.00 0 L +ATOM 17123 C CA . TYR L . 178 ? -61.912 -70.350 22.157 0.00 0 L +ATOM 17124 C C . TYR L . 178 ? -61.645 -70.478 23.645 0.00 0 L +ATOM 17125 O O . TYR L . 178 ? -61.734 -71.562 24.208 0.00 0 L +ATOM 17126 C CB . TYR L . 178 ? -63.327 -69.820 21.950 0.00 0 L +ATOM 17127 C CG . TYR L . 178 ? -63.631 -69.408 20.532 0.00 0 L +ATOM 17128 C CD1 . TYR L . 178 ? -63.657 -68.069 20.175 0.00 0 L +ATOM 17129 C CD2 . TYR L . 178 ? -63.902 -70.356 19.550 0.00 0 L +ATOM 17130 C CE1 . TYR L . 178 ? -63.946 -67.679 18.878 0.00 0 L +ATOM 17131 C CE2 . TYR L . 178 ? -64.191 -69.975 18.247 0.00 0 L +ATOM 17132 C CZ . TYR L . 178 ? -64.214 -68.635 17.916 0.00 0 L +ATOM 17133 O OH . TYR L . 178 ? -64.501 -68.242 16.630 0.00 0 L +ATOM 17134 N N . SER L . 179 ? -61.316 -69.368 24.285 0.00 0 L +ATOM 17135 C CA . SER L . 179 ? -61.211 -69.366 25.731 0.00 0 L +ATOM 17136 C C . SER L . 179 ? -61.885 -68.154 26.388 0.00 0 L +ATOM 17137 O O . SER L . 179 ? -62.122 -67.125 25.740 0.00 0 L +ATOM 17138 C CB . SER L . 179 ? -59.758 -69.551 26.161 0.00 0 L +ATOM 17139 O OG . SER L . 179 ? -59.323 -70.851 25.802 0.00 0 L +ATOM 17140 N N . MET L . 180 ? -62.217 -68.299 27.665 0.00 0 L +ATOM 17141 C CA . MET L . 180 ? -62.963 -67.281 28.392 0.00 0 L +ATOM 17142 C C . MET L . 180 ? -62.411 -67.210 29.783 0.00 0 L +ATOM 17143 O O . MET L . 180 ? -61.802 -68.168 30.246 0.00 0 L +ATOM 17144 C CB . MET L . 180 ? -64.438 -67.646 28.478 0.00 0 L +ATOM 17145 C CG . MET L . 180 ? -65.314 -66.526 28.989 0.00 0 L +ATOM 17146 S SD . MET L . 180 ? -66.873 -67.163 29.606 0.00 0 L +ATOM 17147 C CE . MET L . 180 ? -67.794 -65.636 29.800 0.00 0 L +ATOM 17148 N N . SER L . 181 ? -62.621 -66.078 30.448 0.00 0 L +ATOM 17149 C CA . SER L . 181 ? -62.137 -65.903 31.807 0.00 0 L +ATOM 17150 C C . SER L . 181 ? -63.082 -65.051 32.638 0.00 0 L +ATOM 17151 O O . SER L . 181 ? -63.169 -63.839 32.426 -1.07 0 L +ATOM 17152 C CB . SER L . 181 ? -60.747 -65.293 31.785 0.00 0 L +ATOM 17153 O OG . SER L . 181 ? -60.212 -65.233 33.087 -1.07 0 L +ATOM 17154 N N . SER L . 182 ? -63.766 -65.693 33.588 0.00 0 L +ATOM 17155 C CA . SER L . 182 ? -64.764 -65.044 34.447 0.00 0 L +ATOM 17156 C C . SER L . 182 ? -64.248 -64.796 35.870 0.00 0 L +ATOM 17157 O O . SER L . 182 ? -63.740 -65.712 36.526 0.00 0 L +ATOM 17158 C CB . SER L . 182 ? -66.020 -65.897 34.504 0.00 0 L +ATOM 17159 O OG . SER L . 182 ? -67.155 -65.095 34.711 0.00 0 L +ATOM 17160 N N . THR L . 183 ? -64.393 -63.558 36.347 0.00 0 L +ATOM 17161 C CA . THR L . 183 ? -63.789 -63.139 37.626 0.00 0 L +ATOM 17162 C C . THR L . 183 ? -64.746 -62.409 38.550 0.00 0 L +ATOM 17163 O O . THR L . 183 ? -65.144 -61.282 38.265 0.00 0 L +ATOM 17164 C CB . THR L . 183 ? -62.592 -62.204 37.403 0.00 0 L +ATOM 17165 O OG1 . THR L . 183 ? -61.744 -62.754 36.391 -1.48 0 L +ATOM 17166 C CG2 . THR L . 183 ? -61.813 -62.030 38.693 0.00 0 L +ATOM 17167 N N . LEU L . 184 ? -65.088 -63.046 39.667 0.00 0 L +ATOM 17168 C CA . LEU L . 184 ? -65.945 -62.422 40.674 0.00 0 L +ATOM 17169 C C . LEU L . 184 ? -65.088 -61.714 41.716 0.00 0 L +ATOM 17170 O O . LEU L . 184 ? -64.185 -62.312 42.304 0.00 0 L +ATOM 17171 C CB . LEU L . 184 ? -66.868 -63.448 41.334 0.00 0 L +ATOM 17172 C CG . LEU L . 184 ? -67.875 -62.925 42.359 0.00 0 L +ATOM 17173 C CD1 . LEU L . 184 ? -68.999 -62.114 41.715 0.00 0 L +ATOM 17174 C CD2 . LEU L . 184 ? -68.442 -64.094 43.139 0.00 0 L +ATOM 17175 N N . THR L . 185 ? -65.364 -60.430 41.920 0.00 0 L +ATOM 17176 C CA . THR L . 185 ? -64.575 -59.634 42.844 0.00 0 L +ATOM 17177 C C . THR L . 185 ? -65.468 -59.010 43.891 0.00 0 L +ATOM 17178 O O . THR L . 185 ? -66.416 -58.298 43.574 0.00 0 L +ATOM 17179 C CB . THR L . 185 ? -63.771 -58.536 42.126 0.00 0 L +ATOM 17180 O OG1 . THR L . 185 ? -63.109 -59.104 40.989 0.00 0 L +ATOM 17181 C CG2 . THR L . 185 ? -62.726 -57.936 43.060 0.00 0 L +ATOM 17182 N N . LEU L . 186 ? -65.162 -59.310 45.143 0.00 0 L +ATOM 17183 C CA . LEU L . 186 ? -65.836 -58.712 46.270 0.00 0 L +ATOM 17184 C C . LEU L . 186 ? -64.789 -57.993 47.111 0.00 0 L +ATOM 17185 O O . LEU L . 186 ? -63.593 -57.981 46.778 0.00 0 L +ATOM 17186 C CB . LEU L . 186 ? -66.510 -59.793 47.105 0.00 0 L +ATOM 17187 C CG . LEU L . 186 ? -67.285 -60.881 46.359 0.00 0 L +ATOM 17188 C CD1 . LEU L . 186 ? -67.728 -62.001 47.295 0.00 0 L +ATOM 17189 C CD2 . LEU L . 186 ? -68.466 -60.288 45.620 0.00 0 L +ATOM 17190 N N . THR L . 187 ? -65.247 -57.372 48.191 0.00 0 L +ATOM 17191 C CA . THR L . 187 ? -64.349 -56.924 49.239 0.00 0 L +ATOM 17192 C C . THR L . 187 ? -63.990 -58.178 50.041 0.00 0 L +ATOM 17193 O O . THR L . 187 ? -64.701 -59.182 49.957 0.00 0 L +ATOM 17194 C CB . THR L . 187 ? -65.053 -55.930 50.163 0.00 0 L +ATOM 17195 O OG1 . THR L . 187 ? -66.170 -56.582 50.780 -2.55 0 L +ATOM 17196 C CG2 . THR L . 187 ? -65.535 -54.716 49.376 0.00 0 L +ATOM 17197 N N . LYS L . 188 ? -62.901 -58.129 50.807 0.00 0 L +ATOM 17198 C CA . LYS L . 188 ? -62.565 -59.233 51.707 0.00 0 L +ATOM 17199 C C . LYS L . 188 ? -63.727 -59.532 52.670 0.00 0 L +ATOM 17200 O O . LYS L . 188 ? -64.148 -60.682 52.820 0.00 0 L +ATOM 17201 C CB . LYS L . 188 ? -61.261 -58.945 52.470 0.00 0 L +ATOM 17202 C CG . LYS L . 188 ? -60.925 -59.960 53.551 0.00 0 L +ATOM 17203 C CD . LYS L . 188 ? -59.422 -60.125 53.728 0.00 0 L +ATOM 17204 C CE . LYS L . 188 ? -58.806 -59.060 54.632 0.00 0 L +ATOM 17205 N NZ . LYS L . 188 ? -59.272 -59.144 56.043 0.00 0 L +ATOM 17206 N N . ASP L . 189 ? -64.260 -58.482 53.288 0.00 0 L +ATOM 17207 C CA . ASP L . 189 ? -65.295 -58.631 54.300 0.00 0 L +ATOM 17208 C C . ASP L . 189 ? -66.536 -59.291 53.739 0.00 0 L +ATOM 17209 O O . ASP L . 189 ? -67.073 -60.199 54.363 0.00 0 L +ATOM 17210 C CB . ASP L . 189 ? -65.602 -57.289 54.962 0.00 0 L +ATOM 17211 C CG . ASP L . 189 ? -64.412 -56.757 55.769 0.00 0 L +ATOM 17212 O OD1 . ASP L . 189 ? -63.763 -55.786 55.311 -2.69 0 L +ATOM 17213 O OD2 . ASP L . 189 ? -64.102 -57.328 56.847 0.00 0 L +ATOM 17214 N N . GLU L . 190 ? -66.968 -58.871 52.549 -1.09 0 L +ATOM 17215 C CA . GLU L . 190 ? -68.071 -59.554 51.865 0.00 0 L +ATOM 17216 C C . GLU L . 190 ? -67.736 -61.014 51.576 0.00 0 L +ATOM 17217 O O . GLU L . 190 ? -68.534 -61.921 51.846 0.00 0 L +ATOM 17218 C CB . GLU L . 190 ? -68.472 -58.838 50.581 0.00 0 L +ATOM 17219 C CG . GLU L . 190 ? -69.783 -58.082 50.707 0.00 0 L +ATOM 17220 C CD . GLU L . 190 ? -70.992 -58.997 50.862 0.00 0 L +ATOM 17221 O OE1 . GLU L . 190 ? -70.895 -60.221 50.609 -2.55 0 L +ATOM 17222 O OE2 . GLU L . 190 ? -72.060 -58.484 51.242 0.00 0 L +ATOM 17223 N N . TYR L . 191 ? -66.536 -61.228 51.050 0.00 0 L +ATOM 17224 C CA . TYR L . 191 ? -66.051 -62.561 50.761 0.00 0 L +ATOM 17225 C C . TYR L . 191 ? -66.114 -63.434 52.005 0.00 0 L +ATOM 17226 O O . TYR L . 191 ? -66.488 -64.610 51.928 0.00 0 L +ATOM 17227 C CB . TYR L . 191 ? -64.621 -62.491 50.207 0.00 0 L +ATOM 17228 C CG . TYR L . 191 ? -63.926 -63.821 50.037 0.00 0 L +ATOM 17229 C CD1 . TYR L . 191 ? -64.292 -64.694 49.019 0.00 0 L +ATOM 17230 C CD2 . TYR L . 191 ? -62.893 -64.203 50.893 0.00 0 L +ATOM 17231 C CE1 . TYR L . 191 ? -63.654 -65.915 48.867 0.00 0 L +ATOM 17232 C CE2 . TYR L . 191 ? -62.248 -65.421 50.741 0.00 0 L +ATOM 17233 C CZ . TYR L . 191 ? -62.629 -66.266 49.727 0.00 0 L +ATOM 17234 O OH . TYR L . 191 ? -62.005 -67.472 49.573 -2.14 0 L +ATOM 17235 N N . GLU L . 192 ? -65.767 -62.861 53.155 0.00 0 L +ATOM 17236 C CA . GLU L . 192 ? -65.647 -63.665 54.376 0.00 0 L +ATOM 17237 C C . GLU L . 192 ? -66.987 -63.899 55.094 0.00 0 L +ATOM 17238 O O . GLU L . 192 ? -67.019 -64.362 56.228 0.00 0 L +ATOM 17239 C CB . GLU L . 192 ? -64.556 -63.107 55.294 0.00 0 L +ATOM 17240 C CG . GLU L . 192 ? -63.162 -63.324 54.718 0.00 0 L +ATOM 17241 C CD . GLU L . 192 ? -62.035 -62.742 55.563 0.00 0 L +ATOM 17242 O OE1 . GLU L . 192 ? -62.283 -61.838 56.392 -1.62 0 L +ATOM 17243 O OE2 . GLU L . 192 ? -60.880 -63.192 55.388 0.00 0 L +ATOM 17244 N N . ARG L . 193 ? -68.079 -63.613 54.389 0.00 0 L +ATOM 17245 C CA . ARG L . 193 ? -69.427 -63.805 54.890 0.00 0 L +ATOM 17246 C C . ARG L . 193 ? -70.145 -64.885 54.127 0.00 0 L +ATOM 17247 O O . ARG L . 193 ? -71.359 -64.978 54.197 0.00 0 L +ATOM 17248 C CB . ARG L . 193 ? -70.232 -62.518 54.722 0.00 0 L +ATOM 17249 C CG . ARG L . 193 ? -69.905 -61.426 55.717 0.00 0 L +ATOM 17250 C CD . ARG L . 193 ? -70.330 -60.083 55.172 0.00 0 L +ATOM 17251 N NE . ARG L . 193 ? -70.682 -59.177 56.251 -1.51 0 L +ATOM 17252 C CZ . ARG L . 193 ? -71.908 -59.062 56.755 0.00 0 L +ATOM 17253 N NH1 . ARG L . 193 ? -72.915 -59.793 56.287 -1.01 0 L +ATOM 17254 N NH2 . ARG L . 193 ? -72.129 -58.202 57.731 0.00 0 L +ATOM 17255 N N . HIS L . 194 ? -69.415 -65.671 53.353 0.00 0 L +ATOM 17256 C CA . HIS L . 194 ? -70.015 -66.760 52.576 0.00 0 L +ATOM 17257 C C . HIS L . 194 ? -69.046 -67.913 52.516 0.00 0 L +ATOM 17258 O O . HIS L . 194 ? -67.844 -67.746 52.796 0.00 0 L +ATOM 17259 C CB . HIS L . 194 ? -70.412 -66.285 51.183 0.00 0 L +ATOM 17260 C CG . HIS L . 194 ? -71.154 -64.961 51.175 0.00 0 L +ATOM 17261 N ND1 . HIS L . 194 ? -72.476 -64.864 51.436 -3.70 0 L +ATOM 17262 C CD2 . HIS L . 194 ? -70.701 -63.657 50.940 0.00 0 L +ATOM 17263 C CE1 . HIS L . 194 ? -72.851 -63.571 51.371 0.00 0 L +ATOM 17264 N NE2 . HIS L . 194 ? -71.761 -62.833 51.070 -3.28 0 L +ATOM 17265 N N . ASN L . 195 ? -69.551 -69.101 52.185 0.00 0 L +ATOM 17266 C CA . ASN L . 195 ? -68.716 -70.297 52.228 0.00 0 L +ATOM 17267 C C . ASN L . 195 ? -68.325 -70.828 50.859 0.00 0 L +ATOM 17268 O O . ASN L . 195 ? -67.146 -70.913 50.551 0.00 0 L +ATOM 17269 C CB . ASN L . 195 ? -69.354 -71.397 53.086 0.00 0 L +ATOM 17270 C CG . ASN L . 195 ? -68.496 -72.658 53.163 0.00 0 L +ATOM 17271 O OD1 . ASN L . 195 ? -67.262 -72.611 53.346 0.00 0 L +ATOM 17272 N ND2 . ASN L . 195 ? -69.151 -73.803 53.021 -5.21 0 L +ATOM 17273 N N . SER L . 196 ? -69.311 -71.179 50.046 0.00 0 L +ATOM 17274 C CA . SER L . 196 ? -69.046 -71.798 48.752 0.00 0 L +ATOM 17275 C C . SER L . 196 ? -69.232 -70.836 47.576 0.00 0 L +ATOM 17276 O O . SER L . 196 ? -70.192 -70.058 47.520 0.00 0 L +ATOM 17277 C CB . SER L . 196 ? -69.917 -73.041 48.564 0.00 0 L +ATOM 17278 O OG . SER L . 196 ? -71.231 -72.701 48.137 -1.62 0 L +ATOM 17279 N N . TYR L . 197 ? -68.296 -70.909 46.638 0.00 0 L +ATOM 17280 C CA . TYR L . 197 ? -68.346 -70.131 45.414 0.00 0 L +ATOM 17281 C C . TYR L . 197 ? -68.302 -71.097 44.257 0.00 0 L +ATOM 17282 O O . TYR L . 197 ? -67.511 -72.038 44.268 0.00 0 L +ATOM 17283 C CB . TYR L . 197 ? -67.176 -69.154 45.362 0.00 0 L +ATOM 17284 C CG . TYR L . 197 ? -67.220 -68.147 46.486 0.00 0 L +ATOM 17285 C CD1 . TYR L . 197 ? -66.720 -68.469 47.752 0.00 0 L +ATOM 17286 C CD2 . TYR L . 197 ? -67.787 -66.884 46.295 0.00 0 L +ATOM 17287 C CE1 . TYR L . 197 ? -66.763 -67.556 48.794 0.00 0 L +ATOM 17288 C CE2 . TYR L . 197 ? -67.844 -65.966 47.333 0.00 0 L +ATOM 17289 C CZ . TYR L . 197 ? -67.326 -66.305 48.581 0.00 0 L +ATOM 17290 O OH . TYR L . 197 ? -67.372 -65.406 49.618 0.00 0 L +ATOM 17291 N N . THR L . 198 ? -69.158 -70.857 43.267 0.00 0 L +ATOM 17292 C CA . THR L . 198 ? -69.411 -71.805 42.190 0.00 0 L +ATOM 17293 C C . THR L . 198 ? -69.498 -71.103 40.845 0.00 0 L +ATOM 17294 O O . THR L . 198 ? -70.252 -70.139 40.708 0.00 0 L +ATOM 17295 C CB . THR L . 198 ? -70.753 -72.519 42.450 0.00 0 L +ATOM 17296 O OG1 . THR L . 198 ? -70.639 -73.325 43.627 0.00 0 L +ATOM 17297 C CG2 . THR L . 198 ? -71.184 -73.388 41.267 0.00 0 L +ATOM 17298 N N . CYS L . 199 ? -68.743 -71.566 39.847 0.00 0 L +ATOM 17299 C CA . CYS L . 199 ? -69.044 -71.156 38.462 0.00 0 L +ATOM 17300 C C . CYS L . 199 ? -69.639 -72.277 37.639 0.00 0 L +ATOM 17301 O O . CYS L . 199 ? -69.155 -73.409 37.669 0.00 0 L +ATOM 17302 C CB . CYS L . 199 ? -67.882 -70.448 37.728 0.00 0 L +ATOM 17303 S SG . CYS L . 199 ? -66.233 -71.163 37.861 0.00 0 L +ATOM 17304 N N . GLU L . 200 ? -70.709 -71.938 36.924 0.00 0 L +ATOM 17305 C CA . GLU L . 200 ? -71.452 -72.885 36.101 0.00 0 L +ATOM 17306 C C . GLU L . 200 ? -71.407 -72.515 34.626 0.00 0 L +ATOM 17307 O O . GLU L . 200 ? -72.094 -71.592 34.183 0.00 0 L +ATOM 17308 C CB . GLU L . 200 ? -72.905 -72.995 36.571 0.00 0 L +ATOM 17309 C CG . GLU L . 200 ? -73.057 -73.703 37.907 0.00 0 L +ATOM 17310 C CD . GLU L . 200 ? -74.504 -73.845 38.353 0.00 0 L +ATOM 17311 O OE1 . GLU L . 200 ? -75.427 -73.684 37.513 -4.29 0 L +ATOM 17312 O OE2 . GLU L . 200 ? -74.715 -74.124 39.554 0.00 0 L +ATOM 17313 N N . ALA L . 201 ? -70.591 -73.248 33.876 0.00 0 L +ATOM 17314 C CA . ALA L . 201 ? -70.506 -73.089 32.432 0.00 0 L +ATOM 17315 C C . ALA L . 201 ? -71.562 -73.956 31.783 0.00 0 L +ATOM 17316 O O . ALA L . 201 ? -71.509 -75.188 31.879 0.00 0 L +ATOM 17317 C CB . ALA L . 201 ? -69.124 -73.486 31.932 0.00 0 L +ATOM 17318 N N . THR L . 202 ? -72.537 -73.309 31.153 0.00 0 L +ATOM 17319 C CA . THR L . 202 ? -73.514 -74.013 30.332 0.00 0 L +ATOM 17320 C C . THR L . 202 ? -73.115 -73.839 28.873 0.00 0 L +ATOM 17321 O O . THR L . 202 ? -73.139 -72.728 28.330 0.00 0 L +ATOM 17322 C CB . THR L . 202 ? -74.963 -73.534 30.567 0.00 0 L +ATOM 17323 O OG1 . THR L . 202 ? -75.000 -72.105 30.596 -2.55 0 L +ATOM 17324 C CG2 . THR L . 202 ? -75.503 -74.069 31.887 0.00 0 L +ATOM 17325 N N . HIS L . 203 ? -72.735 -74.955 28.260 -1.09 0 L +ATOM 17326 C CA . HIS L . 203 ? -72.200 -74.989 26.910 0.00 0 L +ATOM 17327 C C . HIS L . 203 ? -72.708 -76.230 26.241 0.00 0 L +ATOM 17328 O O . HIS L . 203 ? -72.872 -77.258 26.897 0.00 0 L +ATOM 17329 C CB . HIS L . 203 ? -70.671 -74.993 26.975 0.00 0 L +ATOM 17330 C CG . HIS L . 203 ? -69.994 -75.065 25.625 0.00 0 L +ATOM 17331 N ND1 . HIS L . 203 ? -68.902 -75.813 25.410 0.00 0 L +ATOM 17332 C CD2 . HIS L . 203 ? -70.300 -74.454 24.408 0.00 0 L +ATOM 17333 C CE1 . HIS L . 203 ? -68.518 -75.685 24.127 0.00 0 L +ATOM 17334 N NE2 . HIS L . 203 ? -69.377 -74.854 23.516 0.00 0 L +ATOM 17335 N N . LYS L . 204 ? -72.951 -76.153 24.934 -1.09 0 L +ATOM 17336 C CA . LYS L . 204 ? -73.553 -77.261 24.177 0.00 0 L +ATOM 17337 C C . LYS L . 204 ? -72.926 -78.643 24.366 0.00 0 L +ATOM 17338 O O . LYS L . 204 ? -73.645 -79.653 24.398 -1.21 0 L +ATOM 17339 C CB . LYS L . 204 ? -73.647 -76.925 22.692 0.00 0 L +ATOM 17340 C CG . LYS L . 204 ? -75.080 -76.931 22.210 0.00 0 L +ATOM 17341 C CD . LYS L . 204 ? -75.516 -75.589 21.644 0.00 0 L +ATOM 17342 C CE . LYS L . 204 ? -77.027 -75.566 21.457 0.00 0 L +ATOM 17343 N NZ . LYS L . 204 ? -77.526 -74.220 21.068 0.00 0 L +ATOM 17344 N N . THR L . 205 ? -71.601 -78.684 24.508 0.00 0 L +ATOM 17345 C CA . THR L . 205 ? -70.871 -79.952 24.609 0.00 0 L +ATOM 17346 C C . THR L . 205 ? -71.407 -80.877 25.706 0.00 0 L +ATOM 17347 O O . THR L . 205 ? -71.227 -82.095 25.638 0.00 0 L +ATOM 17348 C CB . THR L . 205 ? -69.354 -79.732 24.791 0.00 0 L +ATOM 17349 O OG1 . THR L . 205 ? -69.113 -78.768 25.826 0.00 0 L +ATOM 17350 C CG2 . THR L . 205 ? -68.744 -79.243 23.502 0.00 0 L +ATOM 17351 N N . SER L . 206 ? -72.068 -80.288 26.704 0.00 0 L +ATOM 17352 C CA . SER L . 206 ? -72.686 -81.042 27.802 0.00 0 L +ATOM 17353 C C . SER L . 206 ? -74.162 -80.681 27.950 0.00 0 L +ATOM 17354 O O . SER L . 206 ? -74.557 -79.534 27.739 0.00 0 L +ATOM 17355 C CB . SER L . 206 ? -71.945 -80.793 29.120 0.00 0 L +ATOM 17356 O OG . SER L . 206 ? -72.489 -81.574 30.171 -0.54 0 L +ATOM 17357 N N . THR L . 207 ? -74.974 -81.668 28.310 -0.42 0 L +ATOM 17358 C CA . THR L . 207 ? -76.422 -81.465 28.452 0.00 0 L +ATOM 17359 C C . THR L . 207 ? -76.776 -80.722 29.759 0.00 0 L +ATOM 17360 O O . THR L . 207 ? -77.696 -79.899 29.785 -4.02 0 L +ATOM 17361 C CB . THR L . 207 ? -77.206 -82.793 28.304 0.00 0 L +ATOM 17362 O OG1 . THR L . 207 ? -76.651 -83.790 29.172 -0.95 0 L +ATOM 17363 C CG2 . THR L . 207 ? -77.132 -83.303 26.866 0.00 0 L +ATOM 17364 N N . SER L . 208 ? -76.018 -81.008 30.819 0.00 0 L +ATOM 17365 C CA . SER L . 208 ? -76.149 -80.319 32.094 0.00 0 L +ATOM 17366 C C . SER L . 208 ? -74.873 -79.487 32.399 0.00 0 L +ATOM 17367 O O . SER L . 208 ? -73.823 -79.722 31.785 0.00 0 L +ATOM 17368 C CB . SER L . 208 ? -76.459 -81.328 33.206 0.00 0 L +ATOM 17369 O OG . SER L . 208 ? -75.273 -81.804 33.819 0.00 0 L +ATOM 17370 N N . PRO L . 209 ? -74.955 -78.523 33.353 0.00 0 L +ATOM 17371 C CA . PRO L . 209 ? -73.882 -77.543 33.484 0.00 0 L +ATOM 17372 C C . PRO L . 209 ? -72.600 -78.142 34.036 0.00 0 L +ATOM 17373 O O . PRO L . 209 ? -72.637 -79.160 34.737 0.00 0 L +ATOM 17374 C CB . PRO L . 209 ? -74.444 -76.527 34.496 0.00 0 L +ATOM 17375 C CG . PRO L . 209 ? -75.878 -76.886 34.688 0.00 0 L +ATOM 17376 C CD . PRO L . 209 ? -75.941 -78.354 34.434 0.00 0 L +ATOM 17377 N N . ILE L . 210 ? -71.477 -77.514 33.701 0.00 0 L +ATOM 17378 C CA . ILE L . 210 ? -70.216 -77.857 34.322 0.00 0 L +ATOM 17379 C C . ILE L . 210 ? -70.055 -76.947 35.528 0.00 0 L +ATOM 17380 O O . ILE L . 210 ? -70.259 -75.729 35.442 0.00 0 L +ATOM 17381 C CB . ILE L . 210 ? -69.022 -77.725 33.365 0.00 0 L +ATOM 17382 C CG1 . ILE L . 210 ? -69.047 -78.852 32.334 0.00 0 L +ATOM 17383 C CG2 . ILE L . 210 ? -67.725 -77.787 34.149 0.00 0 L +ATOM 17384 C CD1 . ILE L . 210 ? -68.296 -78.543 31.058 0.00 0 L +ATOM 17385 N N . VAL L . 211 ? -69.706 -77.556 36.654 0.00 0 L +ATOM 17386 C CA . VAL L . 211 ? -69.698 -76.869 37.921 0.00 0 L +ATOM 17387 C C . VAL L . 211 ? -68.337 -77.052 38.544 0.00 0 L +ATOM 17388 O O . VAL L . 211 ? -67.925 -78.173 38.862 0.00 0 L +ATOM 17389 C CB . VAL L . 211 ? -70.788 -77.421 38.862 0.00 0 L +ATOM 17390 C CG1 . VAL L . 211 ? -70.595 -76.905 40.278 0.00 0 L +ATOM 17391 C CG2 . VAL L . 211 ? -72.170 -77.067 38.342 0.00 0 L +ATOM 17392 N N . LYS L . 212 ? -67.624 -75.947 38.676 0.00 0 L +ATOM 17393 C CA . LYS L . 212 ? -66.460 -75.917 39.532 0.00 0 L +ATOM 17394 C C . LYS L . 212 ? -66.803 -75.050 40.731 0.00 0 L +ATOM 17395 O O . LYS L . 212 ? -67.536 -74.060 40.620 0.00 0 L +ATOM 17396 C CB . LYS L . 212 ? -65.206 -75.419 38.801 0.00 0 L +ATOM 17397 C CG . LYS L . 212 ? -64.583 -76.425 37.838 0.00 0 L +ATOM 17398 C CD . LYS L . 212 ? -64.296 -77.771 38.488 0.00 0 L +ATOM 17399 C CE . LYS L . 212 ? -63.563 -78.689 37.521 0.00 0 L +ATOM 17400 N NZ . LYS L . 212 ? -64.065 -80.085 37.607 -1.01 0 L +ATOM 17401 N N . SER L . 213 ? -66.269 -75.443 41.879 0.00 0 L +ATOM 17402 C CA . SER L . 213 ? -66.743 -74.936 43.135 0.00 0 L +ATOM 17403 C C . SER L . 213 ? -65.585 -74.868 44.093 0.00 0 L +ATOM 17404 O O . SER L . 213 ? -64.659 -75.656 43.996 0.00 0 L +ATOM 17405 C CB . SER L . 213 ? -67.818 -75.869 43.677 0.00 0 L +ATOM 17406 O OG . SER L . 213 ? -68.445 -75.282 44.792 0.00 0 L +ATOM 17407 N N . PHE L . 214 ? -65.639 -73.909 45.008 0.00 0 L +ATOM 17408 C CA . PHE L . 214 ? -64.614 -73.733 46.025 0.00 0 L +ATOM 17409 C C . PHE L . 214 ? -65.248 -73.336 47.363 0.00 0 L +ATOM 17410 O O . PHE L . 214 ? -66.102 -72.454 47.420 0.00 0 L +ATOM 17411 C CB . PHE L . 214 ? -63.599 -72.680 45.583 0.00 0 L +ATOM 17412 C CG . PHE L . 214 ? -62.769 -72.138 46.709 0.00 0 L +ATOM 17413 C CD1 . PHE L . 214 ? -61.617 -72.806 47.125 0.00 0 L +ATOM 17414 C CD2 . PHE L . 214 ? -63.142 -70.964 47.366 0.00 0 L +ATOM 17415 C CE1 . PHE L . 214 ? -60.844 -72.311 48.169 0.00 0 L +ATOM 17416 C CE2 . PHE L . 214 ? -62.375 -70.464 48.413 0.00 0 L +ATOM 17417 C CZ . PHE L . 214 ? -61.226 -71.142 48.818 0.00 0 L +ATOM 17418 N N . ASN L . 215 ? -64.814 -73.985 48.437 0.00 0 L +ATOM 17419 C CA . ASN L . 215 ? -65.362 -73.734 49.756 0.00 0 L +ATOM 17420 C C . ASN L . 215 ? -64.329 -73.083 50.655 0.00 0 L +ATOM 17421 O O . ASN L . 215 ? -63.222 -73.600 50.847 -2.14 0 L +ATOM 17422 C CB . ASN L . 215 ? -65.853 -75.035 50.370 0.00 0 L +ATOM 17423 C CG . ASN L . 215 ? -66.883 -75.736 49.503 0.00 0 L +ATOM 17424 O OD1 . ASN L . 215 ? -67.761 -75.097 48.918 -4.29 0 L +ATOM 17425 N ND2 . ASN L . 215 ? -66.786 -77.059 49.424 -6.31 0 L +ATOM 17426 N N . ARG L . 216 ? -64.696 -71.939 51.213 0.00 0 L +ATOM 17427 C CA . ARG L . 216 ? -63.761 -71.162 52.006 0.00 0 L +ATOM 17428 C C . ARG L . 216 ? -63.358 -71.931 53.262 0.00 0 L +ATOM 17429 O O . ARG L . 216 ? -62.250 -71.772 53.752 0.00 0 L +ATOM 17430 C CB . ARG L . 216 ? -64.346 -69.778 52.327 0.00 0 L +ATOM 17431 C CG . ARG L . 216 ? -63.350 -68.761 52.876 0.00 0 L +ATOM 17432 C CD . ARG L . 216 ? -63.992 -67.393 53.071 0.00 0 L +ATOM 17433 N NE . ARG L . 216 ? -65.303 -67.485 53.711 0.00 0 L +ATOM 17434 C CZ . ARG L . 216 ? -65.501 -67.500 55.029 0.00 0 L +ATOM 17435 N NH1 . ARG L . 216 ? -64.470 -67.407 55.862 -1.26 0 L +ATOM 17436 N NH2 . ARG L . 216 ? -66.736 -67.599 55.513 0.00 0 L +ATOM 17437 N N . ASN L . 217 ? -64.246 -72.794 53.749 0.00 0 L +ATOM 17438 C CA . ASN L . 217 ? -63.999 -73.532 54.987 0.00 0 L +ATOM 17439 C C . ASN L . 217 ? -63.694 -75.014 54.821 0.00 0 L +ATOM 17440 O O . ASN L . 217 ? -64.370 -75.838 55.413 -1.88 0 L +ATOM 17441 C CB . ASN L . 217 ? -65.205 -73.389 55.908 0.00 0 L +ATOM 17442 C CG . ASN L . 217 ? -65.460 -71.957 56.307 0.00 0 L +ATOM 17443 O OD1 . ASN L . 217 ? -66.589 -71.471 56.206 0.00 0 L +ATOM 17444 N ND2 . ASN L . 217 ? -64.412 -71.269 56.760 0.00 0 L +ATOM 17445 N N . GLU L . 218 ? -62.684 -75.365 54.036 -1.09 0 L +ATOM 17446 C CA . GLU L . 218 ? -62.392 -76.776 53.825 0.00 0 L +ATOM 17447 C C . GLU L . 218 ? -61.123 -77.275 54.499 0.00 0 L +ATOM 17448 O O . GLU L . 218 ? -61.177 -77.761 55.629 -3.62 0 L +ATOM 17449 C CB . GLU L . 218 ? -62.396 -77.136 52.352 0.00 0 L +ATOM 17450 C CG . GLU L . 218 ? -63.713 -77.710 51.875 0.00 0 L +ATOM 17451 C CD . GLU L . 218 ? -63.576 -78.392 50.529 0.00 0 L +ATOM 17452 O OE1 . GLU L . 218 ? -64.044 -77.814 49.528 0.00 0 L +ATOM 17453 O OE2 . GLU L . 218 ? -62.986 -79.491 50.468 0.00 0 L +ATOM 17454 N N . CYS L . 219 ? -59.995 -77.185 53.801 -8.08 0 L +ATOM 17455 C CA . CYS L . 219 ? -58.689 -77.663 54.315 0.00 0 L +ATOM 17456 C C . CYS L . 219 ? -58.699 -79.051 54.985 0.00 0 L +ATOM 17457 O O . CYS L . 219 ? -59.655 -79.806 54.863 -4.02 0 L +ATOM 17458 C CB . CYS L . 219 ? -58.041 -76.619 55.244 0.00 0 L +ATOM 17459 S SG . CYS L . 219 ? -58.490 -76.781 56.985 0.00 0 L +ATOM 17460 N N . GLN H . 1 ? -43.016 -47.784 -2.644 0.00 0 H +ATOM 17461 C CA . GLN H . 1 ? -43.069 -48.238 -1.230 0.00 0 H +ATOM 17462 C C . GLN H . 1 ? -44.002 -47.309 -0.423 0.00 0 H +ATOM 17463 O O . GLN H . 1 ? -43.550 -46.541 0.428 -3.21 0 H +ATOM 17464 C CB . GLN H . 1 ? -41.649 -48.246 -0.663 0.00 0 H +ATOM 17465 C CG . GLN H . 1 ? -41.325 -49.434 0.223 0.00 0 H +ATOM 17466 C CD . GLN H . 1 ? -39.829 -49.599 0.469 0.00 0 H +ATOM 17467 O OE1 . GLN H . 1 ? -38.998 -49.080 -0.285 -0.14 0 H +ATOM 17468 N NE2 . GLN H . 1 ? -39.478 -50.338 1.523 0.00 0 H +ATOM 17469 N N . VAL H . 2 ? -45.302 -47.377 -0.712 -1.09 0 H +ATOM 17470 C CA . VAL H . 2 ? -46.309 -46.510 -0.077 0.00 0 H +ATOM 17471 C C . VAL H . 2 ? -46.406 -46.790 1.421 0.00 0 H +ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H +ATOM 17473 C CB . VAL H . 2 ? -47.709 -46.720 -0.692 0.00 0 H +ATOM 17474 C CG1 . VAL H . 2 ? -48.720 -45.773 -0.070 0.00 0 H +ATOM 17475 C CG2 . VAL H . 2 ? -47.673 -46.534 -2.196 0.00 0 H +ATOM 17476 N N . HIS H . 3 ? -46.276 -45.756 2.245 0.00 0 H +ATOM 17477 C CA . HIS H . 3 ? -46.322 -45.940 3.693 0.00 0 H +ATOM 17478 C C . HIS H . 3 ? -46.932 -44.789 4.433 0.00 0 H +ATOM 17479 O O . HIS H . 3 ? -46.525 -43.636 4.259 0.00 0 H +ATOM 17480 C CB . HIS H . 3 ? -44.931 -46.246 4.241 0.00 0 H +ATOM 17481 C CG . HIS H . 3 ? -44.931 -46.716 5.681 0.00 0 H +ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H +ATOM 17483 C CD2 . HIS H . 3 ? -44.249 -46.239 6.799 0.00 0 H +ATOM 17484 C CE1 . HIS H . 3 ? -45.464 -47.952 7.419 0.00 0 H +ATOM 17485 N NE2 . HIS H . 3 ? -44.598 -47.015 7.844 0.00 0 H +ATOM 17486 N N . LEU H . 4 ? -47.918 -45.100 5.269 -4.37 0 H +ATOM 17487 C CA . LEU H . 4 ? -48.530 -44.110 6.152 0.00 0 H +ATOM 17488 C C . LEU H . 4 ? -48.177 -44.407 7.611 0.00 0 H +ATOM 17489 O O . LEU H . 4 ? -48.685 -45.370 8.179 -1.07 0 H +ATOM 17490 C CB . LEU H . 4 ? -50.054 -44.082 5.968 0.00 0 H +ATOM 17491 C CG . LEU H . 4 ? -50.679 -43.703 4.619 0.00 0 H +ATOM 17492 C CD1 . LEU H . 4 ? -52.187 -43.845 4.688 0.00 0 H +ATOM 17493 C CD2 . LEU H . 4 ? -50.341 -42.285 4.189 0.00 0 H +ATOM 17494 N N . GLN H . 5 ? -47.301 -43.592 8.205 0.00 0 H +ATOM 17495 C CA . GLN H . 5 ? -46.952 -43.708 9.634 0.00 0 H +ATOM 17496 C C . GLN H . 5 ? -47.819 -42.857 10.563 0.00 0 H +ATOM 17497 O O . GLN H . 5 ? -47.844 -41.632 10.453 0.00 0 H +ATOM 17498 C CB . GLN H . 5 ? -45.475 -43.369 9.878 0.00 0 H +ATOM 17499 C CG . GLN H . 5 ? -44.572 -44.583 10.056 0.00 0 H +ATOM 17500 C CD . GLN H . 5 ? -44.997 -45.480 11.209 0.00 0 H +ATOM 17501 O OE1 . GLN H . 5 ? -45.730 -46.453 11.013 0.00 0 H +ATOM 17502 N NE2 . GLN H . 5 ? -44.546 -45.156 12.415 0.00 0 H +ATOM 17503 N N . GLN H . 6 ? -48.516 -43.507 11.487 0.00 0 H +ATOM 17504 C CA . GLN H . 6 ? -49.328 -42.784 12.466 0.00 0 H +ATOM 17505 C C . GLN H . 6 ? -48.594 -42.666 13.799 0.00 0 H +ATOM 17506 O O . GLN H . 6 ? -47.773 -43.525 14.152 -3.62 0 H +ATOM 17507 C CB . GLN H . 6 ? -50.698 -43.450 12.665 0.00 0 H +ATOM 17508 C CG . GLN H . 6 ? -51.494 -43.687 11.381 0.00 0 H +ATOM 17509 C CD . GLN H . 6 ? -52.991 -43.786 11.621 0.00 0 H +ATOM 17510 O OE1 . GLN H . 6 ? -53.575 -42.941 12.295 0.00 0 H +ATOM 17511 N NE2 . GLN H . 6 ? -53.620 -44.813 11.064 0.00 0 H +ATOM 17512 N N . SER H . 7 ? -48.891 -41.595 14.533 0.00 0 H +ATOM 17513 C CA . SER H . 7 ? -48.290 -41.333 15.843 0.00 0 H +ATOM 17514 C C . SER H . 7 ? -48.766 -42.295 16.944 0.00 0 H +ATOM 17515 O O . SER H . 7 ? -49.722 -43.057 16.757 -1.07 0 H +ATOM 17516 C CB . SER H . 7 ? -48.579 -39.901 16.242 0.00 0 H +ATOM 17517 O OG . SER H . 7 ? -49.896 -39.545 15.849 -1.07 0 H +ATOM 17518 N N . GLY H . 8 ? -48.092 -42.247 18.095 0.00 0 H +ATOM 17519 C CA . GLY H . 8 ? -48.304 -43.207 19.190 0.00 0 H +ATOM 17520 C C . GLY H . 8 ? -49.653 -43.130 19.884 0.00 0 H +ATOM 17521 O O . GLY H . 8 ? -50.500 -42.306 19.544 0.00 0 H +ATOM 17522 N N . ALA H . 9 ? -49.849 -44.006 20.862 -5.89 0 H +ATOM 17523 C CA . ALA H . 9 ? -51.087 -44.032 21.642 0.00 0 H +ATOM 17524 C C . ALA H . 9 ? -51.239 -42.787 22.526 0.00 0 H +ATOM 17525 O O . ALA H . 9 ? -50.254 -42.193 22.972 0.00 0 H +ATOM 17526 C CB . ALA H . 9 ? -51.169 -45.308 22.471 0.00 0 H +ATOM 17527 N N . GLU H . 10 ? -52.489 -42.406 22.760 0.00 0 H +ATOM 17528 C CA . GLU H . 10 ? -52.818 -41.187 23.477 0.00 0 H +ATOM 17529 C C . GLU H . 10 ? -53.656 -41.516 24.712 0.00 0 H +ATOM 17530 O O . GLU H . 10 ? -54.587 -42.329 24.646 0.00 0 H +ATOM 17531 C CB . GLU H . 10 ? -53.569 -40.225 22.554 0.00 0 H +ATOM 17532 C CG . GLU H . 10 ? -52.773 -39.742 21.346 0.00 0 H +ATOM 17533 C CD . GLU H . 10 ? -51.681 -38.744 21.705 0.00 0 H +ATOM 17534 O OE1 . GLU H . 10 ? -51.882 -37.953 22.654 -1.62 0 H +ATOM 17535 O OE2 . GLU H . 10 ? -50.619 -38.742 21.035 0.00 0 H +ATOM 17536 N N . LEU H . 11 ? -53.306 -40.884 25.832 -1.09 0 H +ATOM 17537 C CA . LEU H . 11 ? -53.965 -41.101 27.124 0.00 0 H +ATOM 17538 C C . LEU H . 11 ? -54.424 -39.757 27.644 0.00 0 H +ATOM 17539 O O . LEU H . 11 ? -53.656 -39.045 28.286 -2.28 0 H +ATOM 17540 C CB . LEU H . 11 ? -52.999 -41.737 28.138 0.00 0 H +ATOM 17541 C CG . LEU H . 11 ? -52.391 -43.145 27.929 0.00 0 H +ATOM 17542 C CD1 . LEU H . 11 ? -53.438 -44.173 27.495 0.00 0 H +ATOM 17543 C CD2 . LEU H . 11 ? -51.187 -43.160 26.981 0.00 0 H +ATOM 17544 N N . MET H . 12 ? -55.670 -39.404 27.359 0.00 0 H +ATOM 17545 C CA . MET H . 12 ? -56.182 -38.077 27.678 0.00 0 H +ATOM 17546 C C . MET H . 12 ? -57.162 -38.114 28.835 0.00 0 H +ATOM 17547 O O . MET H . 12 ? -57.831 -39.120 29.053 -1.07 0 H +ATOM 17548 C CB . MET H . 12 ? -56.873 -37.461 26.458 0.00 0 H +ATOM 17549 C CG . MET H . 12 ? -56.109 -37.589 25.150 0.00 0 H +ATOM 17550 S SD . MET H . 12 ? -54.408 -37.006 25.242 0.00 0 H +ATOM 17551 C CE . MET H . 12 ? -54.622 -35.265 25.634 0.00 0 H +ATOM 17552 N N . LYS H . 13 ? -57.237 -37.013 29.577 -1.09 0 H +ATOM 17553 C CA . LYS H . 13 ? -58.272 -36.823 30.587 0.00 0 H +ATOM 17554 C C . LYS H . 13 ? -59.499 -36.316 29.833 0.00 0 H +ATOM 17555 O O . LYS H . 13 ? -59.351 -35.688 28.792 0.00 0 H +ATOM 17556 C CB . LYS H . 13 ? -57.820 -35.801 31.641 0.00 0 H +ATOM 17557 C CG . LYS H . 13 ? -56.340 -35.846 32.032 0.00 0 H +ATOM 17558 C CD . LYS H . 13 ? -55.992 -36.902 33.081 0.00 0 H +ATOM 17559 C CE . LYS H . 13 ? -54.476 -37.033 33.213 0.00 0 H +ATOM 17560 N NZ . LYS H . 13 ? -54.003 -38.082 34.169 0.00 0 H +ATOM 17561 N N . PRO H . 14 ? -60.718 -36.595 30.332 0.00 0 H +ATOM 17562 C CA . PRO H . 14 ? -61.905 -36.123 29.596 0.00 0 H +ATOM 17563 C C . PRO H . 14 ? -61.945 -34.599 29.459 0.00 0 H +ATOM 17564 O O . PRO H . 14 ? -61.382 -33.890 30.303 -1.21 0 H +ATOM 17565 C CB . PRO H . 14 ? -63.076 -36.605 30.452 0.00 0 H +ATOM 17566 C CG . PRO H . 14 ? -62.526 -37.718 31.270 0.00 0 H +ATOM 17567 C CD . PRO H . 14 ? -61.081 -37.403 31.510 0.00 0 H +ATOM 17568 N N . GLY H . 15 ? -62.593 -34.107 28.403 -1.09 0 H +ATOM 17569 C CA . GLY H . 15 ? -62.675 -32.669 28.147 0.00 0 H +ATOM 17570 C C . GLY H . 15 ? -61.454 -32.082 27.450 0.00 0 H +ATOM 17571 O O . GLY H . 15 ? -61.545 -31.003 26.860 0.00 0 H +ATOM 17572 N N . ALA H . 16 ? -60.315 -32.783 27.512 0.00 0 H +ATOM 17573 C CA . ALA H . 16 ? -59.089 -32.388 26.807 0.00 0 H +ATOM 17574 C C . ALA H . 16 ? -59.200 -32.461 25.277 0.00 0 H +ATOM 17575 O O . ALA H . 16 ? -60.277 -32.715 24.720 0.00 0 H +ATOM 17576 C CB . ALA H . 16 ? -57.922 -33.231 27.280 0.00 0 H +ATOM 17577 N N . SER H . 17 ? -58.078 -32.229 24.596 0.00 0 H +ATOM 17578 C CA . SER H . 17 ? -58.046 -32.293 23.132 0.00 0 H +ATOM 17579 C C . SER H . 17 ? -56.679 -32.749 22.616 0.00 0 H +ATOM 17580 O O . SER H . 17 ? -55.637 -32.384 23.175 -3.35 0 H +ATOM 17581 C CB . SER H . 17 ? -58.445 -30.951 22.511 0.00 0 H +ATOM 17582 O OG . SER H . 17 ? -57.347 -30.056 22.491 -4.29 0 H +ATOM 17583 N N . VAL H . 18 ? -56.688 -33.545 21.548 0.00 0 H +ATOM 17584 C CA . VAL H . 18 ? -55.440 -34.118 21.031 0.00 0 H +ATOM 17585 C C . VAL H . 18 ? -55.338 -34.066 19.498 0.00 0 H +ATOM 17586 O O . VAL H . 18 ? -56.346 -34.184 18.793 0.00 0 H +ATOM 17587 C CB . VAL H . 18 ? -55.194 -35.544 21.583 0.00 0 H +ATOM 17588 C CG1 . VAL H . 18 ? -56.334 -36.481 21.213 0.00 0 H +ATOM 17589 C CG2 . VAL H . 18 ? -53.857 -36.085 21.106 0.00 0 H +ATOM 17590 N N . LYS H . 19 ? -54.109 -33.867 19.016 -2.61 0 H +ATOM 17591 C CA . LYS H . 19 ? -53.789 -33.876 17.595 0.00 0 H +ATOM 17592 C C . LYS H . 19 ? -53.054 -35.164 17.236 0.00 0 H +ATOM 17593 O O . LYS H . 19 ? -51.970 -35.413 17.741 -0.54 0 H +ATOM 17594 C CB . LYS H . 19 ? -52.908 -32.679 17.257 0.00 0 H +ATOM 17595 C CG . LYS H . 19 ? -53.129 -32.055 15.888 0.00 0 H +ATOM 17596 C CD . LYS H . 19 ? -51.938 -31.180 15.532 0.00 0 H +ATOM 17597 C CE . LYS H . 19 ? -52.379 -29.824 15.006 0.00 0 H +ATOM 17598 N NZ . LYS H . 19 ? -51.319 -28.778 15.149 -1.68 0 H +ATOM 17599 N N . ILE H . 20 ? -53.667 -35.987 16.387 0.00 0 H +ATOM 17600 C CA . ILE H . 20 ? -53.054 -37.210 15.859 0.00 0 H +ATOM 17601 C C . ILE H . 20 ? -52.419 -36.898 14.510 0.00 0 H +ATOM 17602 O O . ILE H . 20 ? -53.006 -36.180 13.690 0.00 0 H +ATOM 17603 C CB . ILE H . 20 ? -54.106 -38.311 15.602 0.00 0 H +ATOM 17604 C CG1 . ILE H . 20 ? -54.922 -38.609 16.849 0.00 0 H +ATOM 17605 C CG2 . ILE H . 20 ? -53.455 -39.598 15.090 0.00 0 H +ATOM 17606 C CD1 . ILE H . 20 ? -56.094 -39.519 16.553 0.00 0 H +ATOM 17607 N N . SER H . 21 ? -51.239 -37.454 14.263 0.00 0 H +ATOM 17608 C CA . SER H . 21 ? -50.609 -37.291 12.960 0.00 0 H +ATOM 17609 C C . SER H . 21 ? -50.593 -38.577 12.106 0.00 0 H +ATOM 17610 O O . SER H . 21 ? -50.649 -39.705 12.624 0.00 0 H +ATOM 17611 C CB . SER H . 21 ? -49.205 -36.714 13.110 0.00 0 H +ATOM 17612 O OG . SER H . 21 ? -48.290 -37.711 13.526 -2.69 0 H +ATOM 17613 N N . CYS H . 22 ? -50.523 -38.366 10.794 0.00 0 H +ATOM 17614 C CA . CYS H . 22 ? -50.455 -39.407 9.787 0.00 0 H +ATOM 17615 C C . CYS H . 22 ? -49.453 -38.905 8.764 0.00 0 H +ATOM 17616 O O . CYS H . 22 ? -49.688 -37.884 8.120 0.00 0 H +ATOM 17617 C CB . CYS H . 22 ? -51.835 -39.571 9.147 0.00 0 H +ATOM 17618 S SG . CYS H . 22 ? -51.972 -40.699 7.740 0.00 0 H +ATOM 17619 N N . LYS H . 23 ? -48.329 -39.602 8.627 0.00 0 H +ATOM 17620 C CA . LYS H . 23 ? -47.279 -39.190 7.702 0.00 0 H +ATOM 17621 C C . LYS H . 23 ? -47.139 -40.103 6.482 0.00 0 H +ATOM 17622 O O . LYS H . 23 ? -46.839 -41.286 6.613 0.00 0 H +ATOM 17623 C CB . LYS H . 23 ? -45.952 -39.113 8.442 0.00 0 H +ATOM 17624 C CG . LYS H . 23 ? -44.791 -38.575 7.623 0.00 0 H +ATOM 17625 C CD . LYS H . 23 ? -43.505 -38.602 8.435 0.00 0 H +ATOM 17626 C CE . LYS H . 23 ? -42.384 -37.875 7.710 0.00 0 H +ATOM 17627 N NZ . LYS H . 23 ? -42.036 -38.622 6.469 -2.61 0 H +ATOM 17628 N N . ALA H . 24 ? -47.333 -39.536 5.295 0.00 0 H +ATOM 17629 C CA . ALA H . 24 ? -47.135 -40.258 4.027 0.00 0 H +ATOM 17630 C C . ALA H . 24 ? -45.678 -40.320 3.551 0.00 0 H +ATOM 17631 O O . ALA H . 24 ? -44.931 -39.358 3.698 0.00 0 H +ATOM 17632 C CB . ALA H . 24 ? -47.988 -39.635 2.942 0.00 0 H +ATOM 17633 N N . THR H . 25 ? -45.281 -41.461 2.995 0.00 0 H +ATOM 17634 C CA . THR H . 25 ? -44.027 -41.573 2.235 0.00 0 H +ATOM 17635 C C . THR H . 25 ? -44.268 -42.429 0.992 0.00 0 H +ATOM 17636 O O . THR H . 25 ? -45.255 -43.180 0.928 0.00 0 H +ATOM 17637 C CB . THR H . 25 ? -42.836 -42.180 3.046 0.00 0 H +ATOM 17638 O OG1 . THR H . 25 ? -43.236 -43.388 3.715 -2.55 0 H +ATOM 17639 C CG2 . THR H . 25 ? -42.282 -41.185 4.053 0.00 0 H +ATOM 17640 N N . GLY H . 26 ? -43.378 -42.288 0.007 0.00 0 H +ATOM 17641 C CA . GLY H . 26 ? -43.317 -43.208 -1.120 0.00 0 H +ATOM 17642 C C . GLY H . 26 ? -44.391 -43.037 -2.176 0.00 0 H +ATOM 17643 O O . GLY H . 26 ? -44.671 -43.969 -2.943 0.00 0 H +ATOM 17644 N N . TYR H . 27 ? -45.005 -41.858 -2.187 -1.09 0 H +ATOM 17645 C CA . TYR H . 27 ? -45.842 -41.381 -3.279 0.00 0 H +ATOM 17646 C C . TYR H . 27 ? -46.020 -39.889 -3.034 0.00 0 H +ATOM 17647 O O . TYR H . 27 ? -45.575 -39.368 -2.017 -5.09 0 H +ATOM 17648 C CB . TYR H . 27 ? -47.194 -42.094 -3.312 0.00 0 H +ATOM 17649 C CG . TYR H . 27 ? -48.134 -41.652 -2.219 0.00 0 H +ATOM 17650 C CD1 . TYR H . 27 ? -49.173 -40.769 -2.486 0.00 0 H +ATOM 17651 C CD2 . TYR H . 27 ? -47.969 -42.099 -0.903 0.00 0 H +ATOM 17652 C CE1 . TYR H . 27 ? -50.025 -40.364 -1.482 0.00 0 H +ATOM 17653 C CE2 . TYR H . 27 ? -48.822 -41.690 0.103 0.00 0 H +ATOM 17654 C CZ . TYR H . 27 ? -49.845 -40.829 -0.191 0.00 0 H +ATOM 17655 O OH . TYR H . 27 ? -50.699 -40.420 0.806 0.00 0 H +ATOM 17656 N N . THR H . 28 ? -46.674 -39.188 -3.942 -1.09 0 H +ATOM 17657 C CA . THR H . 28 ? -46.745 -37.753 -3.776 0.00 0 H +ATOM 17658 C C . THR H . 28 ? -47.968 -37.322 -2.948 0.00 0 H +ATOM 17659 O O . THR H . 28 ? -49.130 -37.570 -3.304 0.00 0 H +ATOM 17660 C CB . THR H . 28 ? -46.585 -37.000 -5.106 0.00 0 H +ATOM 17661 O OG1 . THR H . 28 ? -47.686 -37.305 -5.951 -1.07 0 H +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H +ATOM 17663 N N . PHE H . 29 ? -47.664 -36.669 -1.825 -2.19 0 H +ATOM 17664 C CA . PHE H . 29 ? -48.637 -36.429 -0.784 0.00 0 H +ATOM 17665 C C . PHE H . 29 ? -49.845 -35.692 -1.329 0.00 0 H +ATOM 17666 O O . PHE H . 29 ? -50.970 -36.056 -1.014 0.00 0 H +ATOM 17667 C CB . PHE H . 29 ? -47.976 -35.714 0.401 0.00 0 H +ATOM 17668 C CG . PHE H . 29 ? -48.866 -35.560 1.605 0.00 0 H +ATOM 17669 C CD1 . PHE H . 29 ? -49.599 -36.643 2.103 0.00 0 H +ATOM 17670 C CD2 . PHE H . 29 ? -48.967 -34.327 2.255 0.00 0 H +ATOM 17671 C CE1 . PHE H . 29 ? -50.428 -36.487 3.209 0.00 0 H +ATOM 17672 C CE2 . PHE H . 29 ? -49.781 -34.170 3.370 0.00 0 H +ATOM 17673 C CZ . PHE H . 29 ? -50.519 -35.247 3.844 0.00 0 H +ATOM 17674 N N . THR H . 30 ? -49.619 -34.716 -2.206 0.00 0 H +ATOM 17675 C CA . THR H . 30 ? -50.716 -33.843 -2.682 0.00 0 H +ATOM 17676 C C . THR H . 30 ? -51.644 -34.446 -3.741 0.00 0 H +ATOM 17677 O O . THR H . 30 ? -52.637 -33.822 -4.105 -0.40 0 H +ATOM 17678 C CB . THR H . 30 ? -50.220 -32.477 -3.191 0.00 0 H +ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H +ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H +ATOM 17681 N N . SER H . 31 ? -51.350 -35.648 -4.224 0.00 0 H +ATOM 17682 C CA . SER H . 31 ? -52.213 -36.248 -5.239 0.00 0 H +ATOM 17683 C C . SER H . 31 ? -53.465 -36.873 -4.642 0.00 0 H +ATOM 17684 O O . SER H . 31 ? -54.557 -36.729 -5.180 0.00 0 H +ATOM 17685 C CB . SER H . 31 ? -51.451 -37.291 -6.058 0.00 0 H +ATOM 17686 O OG . SER H . 31 ? -50.743 -36.687 -7.113 -1.07 0 H +ATOM 17687 N N . TYR H . 32 ? -53.291 -37.570 -3.525 0.00 0 H +ATOM 17688 C CA . TYR H . 32 ? -54.351 -38.357 -2.906 0.00 0 H +ATOM 17689 C C . TYR H . 32 ? -54.972 -37.672 -1.704 0.00 0 H +ATOM 17690 O O . TYR H . 32 ? -54.306 -36.938 -0.975 0.00 0 H +ATOM 17691 C CB . TYR H . 32 ? -53.776 -39.678 -2.433 0.00 0 H +ATOM 17692 C CG . TYR H . 32 ? -53.340 -40.613 -3.521 0.00 0 H +ATOM 17693 C CD1 . TYR H . 32 ? -52.200 -40.354 -4.281 0.00 0 H +ATOM 17694 C CD2 . TYR H . 32 ? -54.060 -41.771 -3.779 0.00 0 H +ATOM 17695 C CE1 . TYR H . 32 ? -51.792 -41.229 -5.279 0.00 0 H +ATOM 17696 C CE2 . TYR H . 32 ? -53.670 -42.649 -4.772 0.00 0 H +ATOM 17697 C CZ . TYR H . 32 ? -52.537 -42.380 -5.515 0.00 0 H +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H +ATOM 17699 N N . TRP H . 33 ? -56.254 -37.934 -1.499 0.00 0 H +ATOM 17700 C CA . TRP H . 33 ? -56.957 -37.466 -0.322 0.00 0 H +ATOM 17701 C C . TRP H . 33 ? -56.547 -38.314 0.828 0.00 0 H +ATOM 17702 O O . TRP H . 33 ? -56.251 -39.496 0.648 0.00 0 H +ATOM 17703 C CB . TRP H . 33 ? -58.448 -37.624 -0.513 0.00 0 H +ATOM 17704 C CG . TRP H . 33 ? -59.022 -36.697 -1.538 0.00 0 H +ATOM 17705 C CD1 . TRP H . 33 ? -59.053 -36.870 -2.911 0.00 0 H +ATOM 17706 C CD2 . TRP H . 33 ? -59.698 -35.415 -1.298 0.00 0 H +ATOM 17707 N NE1 . TRP H . 33 ? -59.673 -35.807 -3.523 0.00 0 H +ATOM 17708 C CE2 . TRP H . 33 ? -60.083 -34.904 -2.611 0.00 0 H +ATOM 17709 C CE3 . TRP H . 33 ? -60.001 -34.667 -0.169 0.00 0 H +ATOM 17710 C CZ2 . TRP H . 33 ? -60.741 -33.702 -2.762 0.00 0 H +ATOM 17711 C CZ3 . TRP H . 33 ? -60.654 -33.446 -0.336 0.00 0 H +ATOM 17712 C CH2 . TRP H . 33 ? -61.022 -32.981 -1.602 0.00 0 H +ATOM 17713 N N . ILE H . 34 ? -56.513 -37.721 2.018 0.00 0 H +ATOM 17714 C CA . ILE H . 34 ? -56.405 -38.491 3.250 0.00 0 H +ATOM 17715 C C . ILE H . 34 ? -57.803 -38.839 3.775 0.00 0 H +ATOM 17716 O O . ILE H . 34 ? -58.667 -37.973 3.885 0.00 0 H +ATOM 17717 C CB . ILE H . 34 ? -55.610 -37.740 4.333 0.00 0 H +ATOM 17718 C CG1 . ILE H . 34 ? -54.122 -37.697 3.980 0.00 0 H +ATOM 17719 C CG2 . ILE H . 34 ? -55.826 -38.372 5.703 0.00 0 H +ATOM 17720 C CD1 . ILE H . 34 ? -53.442 -39.046 3.864 0.00 0 H +ATOM 17721 N N . GLU H . 35 ? -58.029 -40.108 4.085 0.00 0 H +ATOM 17722 C CA . GLU H . 35 ? -59.282 -40.515 4.694 0.00 0 H +ATOM 17723 C C . GLU H . 35 ? -59.065 -40.708 6.188 0.00 0 H +ATOM 17724 O O . GLU H . 35 ? -58.003 -41.161 6.607 0.00 0 H +ATOM 17725 C CB . GLU H . 35 ? -59.790 -41.799 4.043 0.00 0 H +ATOM 17726 C CG . GLU H . 35 ? -59.931 -41.705 2.534 0.00 0 H +ATOM 17727 C CD . GLU H . 35 ? -60.930 -40.633 2.093 0.00 0 H +ATOM 17728 O OE1 . GLU H . 35 ? -62.059 -40.568 2.653 0.00 0 H +ATOM 17729 O OE2 . GLU H . 35 ? -60.580 -39.853 1.171 0.00 0 H +ATOM 17730 N N . TRP H . 36 ? -60.050 -40.329 6.994 0.00 0 H +ATOM 17731 C CA . TRP H . 36 ? -59.956 -40.539 8.436 0.00 0 H +ATOM 17732 C C . TRP H . 36 ? -61.052 -41.445 8.901 0.00 0 H +ATOM 17733 O O . TRP H . 36 ? -62.238 -41.134 8.734 0.00 0 H +ATOM 17734 C CB . TRP H . 36 ? -59.971 -39.210 9.191 0.00 0 H +ATOM 17735 C CG . TRP H . 36 ? -58.667 -38.447 9.089 0.00 0 H +ATOM 17736 C CD1 . TRP H . 36 ? -58.385 -37.347 8.287 0.00 0 H +ATOM 17737 C CD2 . TRP H . 36 ? -57.418 -38.714 9.815 0.00 0 H +ATOM 17738 N NE1 . TRP H . 36 ? -57.094 -36.929 8.465 0.00 0 H +ATOM 17739 C CE2 . TRP H . 36 ? -56.460 -37.699 9.367 0.00 0 H +ATOM 17740 C CE3 . TRP H . 36 ? -57.018 -39.648 10.759 0.00 0 H +ATOM 17741 C CZ2 . TRP H . 36 ? -55.165 -37.651 9.846 0.00 0 H +ATOM 17742 C CZ3 . TRP H . 36 ? -55.705 -39.591 11.234 0.00 0 H +ATOM 17743 C CH2 . TRP H . 36 ? -54.801 -38.619 10.782 0.00 0 H +ATOM 17744 N N . VAL H . 37 ? -60.648 -42.580 9.477 0.00 0 H +ATOM 17745 C CA . VAL H . 37 ? -61.576 -43.630 9.930 0.00 0 H +ATOM 17746 C C . VAL H . 37 ? -61.455 -43.962 11.426 0.00 0 H +ATOM 17747 O O . VAL H . 37 ? -60.369 -44.263 11.930 0.00 0 H +ATOM 17748 C CB . VAL H . 37 ? -61.387 -44.931 9.126 0.00 0 H +ATOM 17749 C CG1 . VAL H . 37 ? -62.367 -45.998 9.593 0.00 0 H +ATOM 17750 C CG2 . VAL H . 37 ? -61.538 -44.660 7.637 0.00 0 H +ATOM 17751 N N . LYS H . 38 ? -62.590 -43.922 12.113 0.00 0 H +ATOM 17752 C CA . LYS H . 38 ? -62.661 -44.240 13.537 0.00 0 H +ATOM 17753 C C . LYS H . 38 ? -63.104 -45.667 13.718 0.00 0 H +ATOM 17754 O O . LYS H . 38 ? -63.963 -46.142 12.982 0.00 0 H +ATOM 17755 C CB . LYS H . 38 ? -63.684 -43.333 14.223 0.00 0 H +ATOM 17756 C CG . LYS H . 38 ? -63.849 -43.566 15.713 0.00 0 H +ATOM 17757 C CD . LYS H . 38 ? -64.939 -42.672 16.254 0.00 0 H +ATOM 17758 C CE . LYS H . 38 ? -64.901 -42.604 17.766 0.00 0 H +ATOM 17759 N NZ . LYS H . 38 ? -66.030 -41.736 18.185 -3.28 0 H +ATOM 17760 N N . GLN H . 39 ? -62.545 -46.338 14.715 0.00 0 H +ATOM 17761 C CA . GLN H . 39 ? -62.986 -47.685 15.049 0.00 0 H +ATOM 17762 C C . GLN H . 39 ? -63.144 -47.927 16.548 0.00 0 H +ATOM 17763 O O . GLN H . 39 ? -62.151 -48.034 17.265 -1.07 0 H +ATOM 17764 C CB . GLN H . 39 ? -62.022 -48.707 14.474 0.00 0 H +ATOM 17765 C CG . GLN H . 39 ? -62.538 -50.122 14.625 0.00 0 H +ATOM 17766 C CD . GLN H . 39 ? -61.471 -51.162 14.384 0.00 0 H +ATOM 17767 O OE1 . GLN H . 39 ? -60.290 -50.960 14.697 -0.54 0 H +ATOM 17768 N NE2 . GLN H . 39 ? -61.883 -52.294 13.829 -3.45 0 H +ATOM 17769 N N . ARG H . 40 ? -64.388 -48.016 17.011 -2.19 0 H +ATOM 17770 C CA . ARG H . 40 ? -64.685 -48.391 18.403 0.00 0 H +ATOM 17771 C C . ARG H . 40 ? -64.868 -49.910 18.512 0.00 0 H +ATOM 17772 O O . ARG H . 40 ? -65.508 -50.523 17.650 -1.07 0 H +ATOM 17773 C CB . ARG H . 40 ? -65.944 -47.668 18.944 0.00 0 H +ATOM 17774 C CG . ARG H . 40 ? -65.710 -46.242 19.417 0.00 0 H +ATOM 17775 C CD . ARG H . 40 ? -66.782 -45.723 20.375 0.00 0 H +ATOM 17776 N NE . ARG H . 40 ? -68.150 -45.721 19.841 0.00 0 H +ATOM 17777 C CZ . ARG H . 40 ? -68.612 -44.934 18.861 0.00 0 H +ATOM 17778 N NH1 . ARG H . 40 ? -67.829 -44.059 18.241 -4.37 0 H +ATOM 17779 N NH2 . ARG H . 40 ? -69.877 -45.036 18.475 -0.59 0 H +ATOM 17780 N N . PRO H . 41 ? -64.318 -50.523 19.580 0.00 0 H +ATOM 17781 C CA . PRO H . 41 ? -64.451 -51.967 19.816 0.00 0 H +ATOM 17782 C C . PRO H . 41 ? -65.809 -52.593 19.433 0.00 0 H +ATOM 17783 O O . PRO H . 41 ? -65.833 -53.679 18.849 0.00 0 H +ATOM 17784 C CB . PRO H . 41 ? -64.196 -52.083 21.313 0.00 0 H +ATOM 17785 C CG . PRO H . 41 ? -63.202 -50.995 21.588 0.00 0 H +ATOM 17786 C CD . PRO H . 41 ? -63.422 -49.900 20.577 0.00 0 H +ATOM 17787 N N . GLY H . 42 ? -66.918 -51.919 19.725 0.00 0 H +ATOM 17788 C CA . GLY H . 42 ? -68.225 -52.507 19.443 0.00 0 H +ATOM 17789 C C . GLY H . 42 ? -69.115 -51.770 18.463 0.00 0 H +ATOM 17790 O O . GLY H . 42 ? -70.340 -51.921 18.503 0.00 0 H +ATOM 17791 N N . HIS H . 43 ? -68.515 -50.982 17.573 0.00 0 H +ATOM 17792 C CA . HIS H . 43 ? -69.302 -50.142 16.658 0.00 0 H +ATOM 17793 C C . HIS H . 43 ? -68.855 -50.174 15.219 0.00 0 H +ATOM 17794 O O . HIS H . 43 ? -68.999 -49.178 14.502 -4.29 0 H +ATOM 17795 C CB . HIS H . 43 ? -69.350 -48.706 17.171 0.00 0 H +ATOM 17796 C CG . HIS H . 43 ? -70.196 -48.529 18.409 0.00 0 H +ATOM 17797 N ND1 . HIS H . 43 ? -71.525 -48.314 18.352 -2.35 0 H +ATOM 17798 C CD2 . HIS H . 43 ? -69.855 -48.543 19.762 0.00 0 H +ATOM 17799 C CE1 . HIS H . 43 ? -72.012 -48.193 19.603 0.00 0 H +ATOM 17800 N NE2 . HIS H . 43 ? -70.989 -48.332 20.464 0.00 0 H +ATOM 17801 N N . GLY H . 44 ? -68.325 -51.313 14.776 -1.51 0 H +ATOM 17802 C CA . GLY H . 44 ? -67.898 -51.476 13.391 0.00 0 H +ATOM 17803 C C . GLY H . 44 ? -66.836 -50.473 12.990 0.00 0 H +ATOM 17804 O O . GLY H . 44 ? -65.753 -50.439 13.587 -1.07 0 H +ATOM 17805 N N . LEU H . 45 ? -67.153 -49.659 11.979 -1.09 0 H +ATOM 17806 C CA . LEU H . 45 ? -66.219 -48.657 11.451 0.00 0 H +ATOM 17807 C C . LEU H . 45 ? -66.919 -47.365 11.073 0.00 0 H +ATOM 17808 O O . LEU H . 45 ? -68.033 -47.386 10.548 0.00 0 H +ATOM 17809 C CB . LEU H . 45 ? -65.495 -49.184 10.214 0.00 0 H +ATOM 17810 C CG . LEU H . 45 ? -64.260 -50.072 10.348 0.00 0 H +ATOM 17811 C CD1 . LEU H . 45 ? -63.784 -50.465 8.963 0.00 0 H +ATOM 17812 C CD2 . LEU H . 45 ? -63.141 -49.370 11.085 0.00 0 H +ATOM 17813 N N . GLU H . 46 ? -66.252 -46.238 11.311 0.00 0 H +ATOM 17814 C CA . GLU H . 46 ? -66.862 -44.937 11.056 0.00 0 H +ATOM 17815 C C . GLU H . 46 ? -65.984 -44.043 10.212 0.00 0 H +ATOM 17816 O O . GLU H . 46 ? -64.785 -43.899 10.468 0.00 0 H +ATOM 17817 C CB . GLU H . 46 ? -67.201 -44.233 12.364 0.00 0 H +ATOM 17818 C CG . GLU H . 46 ? -68.430 -43.341 12.291 0.00 0 H +ATOM 17819 C CD . GLU H . 46 ? -69.082 -43.127 13.653 0.00 0 H +ATOM 17820 O OE1 . GLU H . 46 ? -70.207 -42.586 13.681 0.00 0 H +ATOM 17821 O OE2 . GLU H . 46 ? -68.482 -43.499 14.695 -3.21 0 H +ATOM 17822 N N . TRP H . 47 ? -66.598 -43.448 9.198 -1.09 0 H +ATOM 17823 C CA . TRP H . 47 ? -65.915 -42.496 8.343 0.00 0 H +ATOM 17824 C C . TRP H . 47 ? -66.033 -41.129 8.948 0.00 0 H +ATOM 17825 O O . TRP H . 47 ? -67.120 -40.708 9.330 0.00 0 H +ATOM 17826 C CB . TRP H . 47 ? -66.500 -42.529 6.934 0.00 0 H +ATOM 17827 C CG . TRP H . 47 ? -65.710 -41.671 5.989 0.00 0 H +ATOM 17828 C CD1 . TRP H . 47 ? -64.443 -41.927 5.450 0.00 0 H +ATOM 17829 C CD2 . TRP H . 47 ? -66.087 -40.356 5.478 0.00 0 H +ATOM 17830 N NE1 . TRP H . 47 ? -64.032 -40.889 4.658 0.00 0 H +ATOM 17831 C CE2 . TRP H . 47 ? -64.971 -39.910 4.632 0.00 0 H +ATOM 17832 C CE3 . TRP H . 47 ? -67.192 -39.534 5.629 0.00 0 H +ATOM 17833 C CZ2 . TRP H . 47 ? -64.996 -38.697 3.974 0.00 0 H +ATOM 17834 C CZ3 . TRP H . 47 ? -67.200 -38.310 4.969 0.00 0 H +ATOM 17835 C CH2 . TRP H . 47 ? -66.132 -37.904 4.161 0.00 0 H +ATOM 17836 N N . LEU H . 48 ? -64.917 -40.425 9.066 0.00 0 H +ATOM 17837 C CA . LEU H . 48 ? -64.912 -39.145 9.764 0.00 0 H +ATOM 17838 C C . LEU H . 48 ? -64.924 -37.993 8.783 0.00 0 H +ATOM 17839 O O . LEU H . 48 ? -65.803 -37.132 8.846 0.00 0 H +ATOM 17840 C CB . LEU H . 48 ? -63.712 -39.036 10.712 0.00 0 H +ATOM 17841 C CG . LEU H . 48 ? -63.659 -40.092 11.817 0.00 0 H +ATOM 17842 C CD1 . LEU H . 48 ? -62.411 -39.951 12.654 0.00 0 H +ATOM 17843 C CD2 . LEU H . 48 ? -64.872 -40.021 12.715 0.00 0 H +ATOM 17844 N N . GLY H . 49 ? -63.944 -38.003 7.877 0.00 0 H +ATOM 17845 C CA . GLY H . 49 ? -63.763 -36.977 6.859 0.00 0 H +ATOM 17846 C C . GLY H . 49 ? -62.584 -37.250 5.933 0.00 0 H +ATOM 17847 O O . GLY H . 49 ? -61.857 -38.249 6.092 0.00 0 H +ATOM 17848 N N . GLU H . 50 ? -62.406 -36.365 4.951 0.00 0 H +ATOM 17849 C CA . GLU H . 50 ? -61.267 -36.432 4.033 0.00 0 H +ATOM 17850 C C . GLU H . 50 ? -60.715 -35.045 3.731 0.00 0 H +ATOM 17851 O O . GLU H . 50 ? -61.445 -34.049 3.785 0.00 0 H +ATOM 17852 C CB . GLU H . 50 ? -61.635 -37.167 2.739 0.00 0 H +ATOM 17853 C CG . GLU H . 50 ? -62.795 -36.581 1.949 0.00 0 H +ATOM 17854 C CD . GLU H . 50 ? -63.003 -37.266 0.604 0.00 0 H +ATOM 17855 O OE1 . GLU H . 50 ? -62.399 -38.332 0.369 0.00 0 H +ATOM 17856 O OE2 . GLU H . 50 ? -63.775 -36.743 -0.229 0.00 0 H +ATOM 17857 N N . ILE H . 51 ? -59.428 -34.978 3.411 0.00 0 H +ATOM 17858 C CA . ILE H . 51 ? -58.771 -33.697 3.162 0.00 0 H +ATOM 17859 C C . ILE H . 51 ? -57.673 -33.859 2.102 0.00 0 H +ATOM 17860 O O . ILE H . 51 ? -56.966 -34.875 2.091 0.00 0 H +ATOM 17861 C CB . ILE H . 51 ? -58.245 -33.080 4.490 0.00 0 H +ATOM 17862 C CG1 . ILE H . 51 ? -57.501 -31.761 4.263 0.00 0 H +ATOM 17863 C CG2 . ILE H . 51 ? -57.400 -34.082 5.277 0.00 0 H +ATOM 17864 C CD1 . ILE H . 51 ? -57.381 -30.915 5.511 0.00 0 H +ATOM 17865 N N . LEU H . 52 ? -57.562 -32.876 1.199 0.00 0 H +ATOM 17866 C CA . LEU H . 52 ? -56.570 -32.899 0.115 0.00 0 H +ATOM 17867 C C . LEU H . 52 ? -55.398 -31.976 0.406 0.00 0 H +ATOM 17868 O O . LEU H . 52 ? -55.505 -30.767 0.223 0.00 0 H +ATOM 17869 C CB . LEU H . 52 ? -57.220 -32.527 -1.222 0.00 0 H +ATOM 17870 C CG . LEU H . 52 ? -56.402 -32.713 -2.512 0.00 0 H +ATOM 17871 C CD1 . LEU H . 52 ? -56.072 -34.177 -2.776 0.00 0 H +ATOM 17872 C CD2 . LEU H . 52 ? -57.139 -32.118 -3.703 0.00 0 H +ATOM 17873 N N . PRO H . 53 ? -54.270 -32.551 0.853 0.00 0 H +ATOM 17874 C CA . PRO H . 53 ? -53.062 -31.855 1.320 0.00 0 H +ATOM 17875 C C . PRO H . 53 ? -52.730 -30.490 0.670 0.00 0 H +ATOM 17876 O O . PRO H . 53 ? -52.490 -29.509 1.380 -0.81 0 H +ATOM 17877 C CB . PRO H . 53 ? -51.961 -32.884 1.055 0.00 0 H +ATOM 17878 C CG . PRO H . 53 ? -52.641 -34.187 1.288 0.00 0 H +ATOM 17879 C CD . PRO H . 53 ? -54.105 -34.014 0.957 0.00 0 H +ATOM 17880 N N . GLY H . 54 ? -52.713 -30.414 -0.653 0.00 0 H +ATOM 17881 C CA . GLY H . 54 ? -52.321 -29.162 -1.309 0.00 0 H +ATOM 17882 C C . GLY H . 54 ? -53.320 -28.034 -1.091 0.00 0 H +ATOM 17883 O O . GLY H . 54 ? -52.956 -26.928 -0.708 0.00 0 H +ATOM 17884 N N . SER H . 55 ? -54.587 -28.344 -1.337 0.00 0 H +ATOM 17885 C CA . SER H . 55 ? -55.671 -27.386 -1.310 0.00 0 H +ATOM 17886 C C . SER H . 55 ? -56.088 -27.099 0.113 0.00 0 H +ATOM 17887 O O . SER H . 55 ? -55.356 -27.399 1.055 -2.69 0 H +ATOM 17888 C CB . SER H . 55 ? -56.852 -27.995 -2.041 0.00 0 H +ATOM 17889 O OG . SER H . 55 ? -57.175 -29.258 -1.477 0.00 0 H +ATOM 17890 N N . GLY H . 56 ? -57.273 -26.519 0.267 -1.51 0 H +ATOM 17891 C CA . GLY H . 56 ? -57.904 -26.403 1.575 0.00 0 H +ATOM 17892 C C . GLY H . 56 ? -59.273 -27.061 1.565 0.00 0 H +ATOM 17893 O O . GLY H . 56 ? -60.171 -26.644 2.305 -0.40 0 H +ATOM 17894 N N . TYR H . 57 ? -59.435 -28.082 0.716 0.00 0 H +ATOM 17895 C CA . TYR H . 57 ? -60.712 -28.781 0.548 0.00 0 H +ATOM 17896 C C . TYR H . 57 ? -60.887 -29.826 1.635 0.00 0 H +ATOM 17897 O O . TYR H . 57 ? -59.977 -30.611 1.913 0.00 0 H +ATOM 17898 C CB . TYR H . 57 ? -60.808 -29.441 -0.837 0.00 0 H +ATOM 17899 C CG . TYR H . 57 ? -60.599 -28.498 -2.018 0.00 0 H +ATOM 17900 C CD1 . TYR H . 57 ? -61.095 -27.192 -1.988 0.00 0 H +ATOM 17901 C CD2 . TYR H . 57 ? -59.928 -28.920 -3.174 0.00 0 H +ATOM 17902 C CE1 . TYR H . 57 ? -60.911 -26.325 -3.053 0.00 0 H +ATOM 17903 C CE2 . TYR H . 57 ? -59.740 -28.055 -4.247 0.00 0 H +ATOM 17904 C CZ . TYR H . 57 ? -60.236 -26.758 -4.179 0.00 0 H +ATOM 17905 O OH . TYR H . 57 ? -60.080 -25.871 -5.220 0.00 0 H +ATOM 17906 N N . ILE H . 58 ? -62.053 -29.815 2.268 0.00 0 H +ATOM 17907 C CA . ILE H . 58 ? -62.376 -30.794 3.303 0.00 0 H +ATOM 17908 C C . ILE H . 58 ? -63.803 -31.298 3.107 0.00 0 H +ATOM 17909 O O . ILE H . 58 ? -64.669 -30.571 2.600 -0.54 0 H +ATOM 17910 C CB . ILE H . 58 ? -62.236 -30.231 4.738 0.00 0 H +ATOM 17911 C CG1 . ILE H . 58 ? -60.998 -29.361 4.889 0.00 0 H +ATOM 17912 C CG2 . ILE H . 58 ? -62.161 -31.358 5.755 0.00 0 H +ATOM 17913 C CD1 . ILE H . 58 ? -60.726 -28.967 6.322 0.00 0 H +ATOM 17914 N N . HIS H . 59 ? -64.030 -32.553 3.493 0.00 0 H +ATOM 17915 C CA . HIS H . 59 ? -65.360 -33.123 3.532 0.00 0 H +ATOM 17916 C C . HIS H . 59 ? -65.516 -33.884 4.808 0.00 0 H +ATOM 17917 O O . HIS H . 59 ? -64.826 -34.878 5.032 0.00 0 H +ATOM 17918 C CB . HIS H . 59 ? -65.634 -33.972 2.294 0.00 0 H +ATOM 17919 C CG . HIS H . 59 ? -65.678 -33.167 1.018 0.00 0 H +ATOM 17920 N ND1 . HIS H . 59 ? -66.775 -32.496 0.624 -0.59 0 H +ATOM 17921 C CD2 . HIS H . 59 ? -64.695 -32.899 0.070 0.00 0 H +ATOM 17922 C CE1 . HIS H . 59 ? -66.520 -31.851 -0.531 0.00 0 H +ATOM 17923 N NE2 . HIS H . 59 ? -65.247 -32.099 -0.871 0.00 0 H +ATOM 17924 N N . TYR H . 60 ? -66.410 -33.370 5.660 -2.61 0 H +ATOM 17925 C CA . TYR H . 60 ? -66.679 -33.870 7.012 0.00 0 H +ATOM 17926 C C . TYR H . 60 ? -67.898 -34.766 6.996 0.00 0 H +ATOM 17927 O O . TYR H . 60 ? -68.801 -34.586 6.181 0.00 0 H +ATOM 17928 C CB . TYR H . 60 ? -66.985 -32.699 7.968 0.00 0 H +ATOM 17929 C CG . TYR H . 60 ? -65.787 -31.897 8.432 0.00 0 H +ATOM 17930 C CD1 . TYR H . 60 ? -65.515 -30.629 7.905 0.00 0 H +ATOM 17931 C CD2 . TYR H . 60 ? -64.924 -32.402 9.406 0.00 0 H +ATOM 17932 C CE1 . TYR H . 60 ? -64.408 -29.895 8.333 0.00 0 H +ATOM 17933 C CE2 . TYR H . 60 ? -63.822 -31.678 9.845 0.00 0 H +ATOM 17934 C CZ . TYR H . 60 ? -63.556 -30.428 9.310 0.00 0 H +ATOM 17935 O OH . TYR H . 60 ? -62.442 -29.730 9.759 -1.48 0 H +ATOM 17936 N N . ASN H . 61 ? -67.936 -35.729 7.907 0.00 0 H +ATOM 17937 C CA . ASN H . 61 ? -69.188 -36.365 8.255 0.00 0 H +ATOM 17938 C C . ASN H . 61 ? -69.816 -35.450 9.299 0.00 0 H +ATOM 17939 O O . ASN H . 61 ? -69.174 -35.115 10.292 0.00 0 H +ATOM 17940 C CB . ASN H . 61 ? -68.929 -37.766 8.798 0.00 0 H +ATOM 17941 C CG . ASN H . 61 ? -70.096 -38.328 9.587 0.00 0 H +ATOM 17942 O OD1 . ASN H . 61 ? -71.144 -37.699 9.722 0.00 0 H +ATOM 17943 N ND2 . ASN H . 61 ? -69.908 -39.523 10.125 -6.98 0 H +ATOM 17944 N N . GLU H . 62 ? -71.060 -35.041 9.056 -1.09 0 H +ATOM 17945 C CA . GLU H . 62 ? -71.752 -34.024 9.858 0.00 0 H +ATOM 17946 C C . GLU H . 62 ? -71.796 -34.344 11.339 0.00 0 H +ATOM 17947 O O . GLU H . 62 ? -71.759 -33.441 12.178 -1.88 0 H +ATOM 17948 C CB . GLU H . 62 ? -73.166 -33.801 9.333 0.00 0 H +ATOM 17949 C CG . GLU H . 62 ? -73.226 -32.950 8.075 0.00 0 H +ATOM 17950 C CD . GLU H . 62 ? -73.451 -31.482 8.377 0.00 0 H +ATOM 17951 O OE1 . GLU H . 62 ? -72.499 -30.679 8.231 -3.21 0 H +ATOM 17952 O OE2 . GLU H . 62 ? -74.588 -31.131 8.767 0.00 0 H +ATOM 17953 N N . LYS H . 63 ? -71.854 -35.632 11.657 0.00 0 H +ATOM 17954 C CA . LYS H . 63 ? -71.813 -36.094 13.040 0.00 0 H +ATOM 17955 C C . LYS H . 63 ? -70.603 -35.531 13.813 0.00 0 H +ATOM 17956 O O . LYS H . 63 ? -70.683 -35.313 15.021 -4.43 0 H +ATOM 17957 C CB . LYS H . 63 ? -71.833 -37.629 13.066 0.00 0 H +ATOM 17958 C CG . LYS H . 63 ? -72.052 -38.264 14.436 0.00 0 H +ATOM 17959 C CD . LYS H . 63 ? -72.262 -39.775 14.326 0.00 0 H +ATOM 17960 C CE . LYS H . 63 ? -71.805 -40.526 15.578 0.00 0 H +ATOM 17961 N NZ . LYS H . 63 ? -72.846 -40.630 16.637 0.00 0 H +ATOM 17962 N N . PHE H . 64 ? -69.508 -35.259 13.104 0.00 0 H +ATOM 17963 C CA . PHE H . 64 ? -68.222 -34.952 13.725 0.00 0 H +ATOM 17964 C C . PHE H . 64 ? -67.732 -33.518 13.534 0.00 0 H +ATOM 17965 O O . PHE H . 64 ? -66.589 -33.201 13.895 0.00 0 H +ATOM 17966 C CB . PHE H . 64 ? -67.166 -35.932 13.223 0.00 0 H +ATOM 17967 C CG . PHE H . 64 ? -67.319 -37.306 13.780 0.00 0 H +ATOM 17968 C CD1 . PHE H . 64 ? -68.183 -38.214 13.191 0.00 0 H +ATOM 17969 C CD2 . PHE H . 64 ? -66.602 -37.692 14.908 0.00 0 H +ATOM 17970 C CE1 . PHE H . 64 ? -68.339 -39.487 13.724 0.00 0 H +ATOM 17971 C CE2 . PHE H . 64 ? -66.747 -38.964 15.445 0.00 0 H +ATOM 17972 C CZ . PHE H . 64 ? -67.621 -39.866 14.853 0.00 0 H +ATOM 17973 N N . LYS H . 65 ? -68.585 -32.655 12.976 0.00 0 H +ATOM 17974 C CA . LYS H . 65 ? -68.283 -31.222 12.907 0.00 0 H +ATOM 17975 C C . LYS H . 65 ? -68.185 -30.622 14.301 0.00 0 H +ATOM 17976 O O . LYS H . 65 ? -69.000 -30.921 15.177 0.00 0 H +ATOM 17977 C CB . LYS H . 65 ? -69.314 -30.459 12.073 0.00 0 H +ATOM 17978 C CG . LYS H . 65 ? -68.891 -30.266 10.622 0.00 0 H +ATOM 17979 C CD . LYS H . 65 ? -69.733 -29.212 9.920 0.00 0 H +ATOM 17980 C CE . LYS H . 65 ? -69.578 -29.301 8.408 0.00 0 H +ATOM 17981 N NZ . LYS H . 65 ? -68.237 -28.853 7.943 0.00 0 H +ATOM 17982 N N . GLY H . 66 ? -67.170 -29.786 14.501 -2.19 0 H +ATOM 17983 C CA . GLY H . 66 ? -66.893 -29.209 15.811 0.00 0 H +ATOM 17984 C C . GLY H . 66 ? -66.063 -30.152 16.659 0.00 0 H +ATOM 17985 O O . GLY H . 66 ? -65.344 -29.715 17.556 -2.55 0 H +ATOM 17986 N N . LYS H . 67 ? -66.157 -31.448 16.365 0.00 0 H +ATOM 17987 C CA . LYS H . 67 ? -65.412 -32.470 17.087 0.00 0 H +ATOM 17988 C C . LYS H . 67 ? -64.038 -32.714 16.481 0.00 0 H +ATOM 17989 O O . LYS H . 67 ? -63.014 -32.594 17.165 0.00 0 H +ATOM 17990 C CB . LYS H . 67 ? -66.202 -33.777 17.122 0.00 0 H +ATOM 17991 C CG . LYS H . 67 ? -65.384 -34.984 17.572 0.00 0 H +ATOM 17992 C CD . LYS H . 67 ? -65.077 -34.962 19.062 0.00 0 H +ATOM 17993 C CE . LYS H . 67 ? -66.294 -35.362 19.884 0.00 0 H +ATOM 17994 N NZ . LYS H . 67 ? -66.116 -34.983 21.311 -1.26 0 H +ATOM 17995 N N . ALA H . 68 ? -64.035 -33.085 15.202 0.00 0 H +ATOM 17996 C CA . ALA H . 68 ? -62.808 -33.354 14.460 0.00 0 H +ATOM 17997 C C . ALA H . 68 ? -62.431 -32.148 13.599 0.00 0 H +ATOM 17998 O O . ALA H . 68 ? -63.293 -31.536 12.950 0.00 0 H +ATOM 17999 C CB . ALA H . 68 ? -62.973 -34.596 13.603 0.00 0 H +ATOM 18000 N N . THR H . 69 ? -61.146 -31.806 13.612 0.00 0 H +ATOM 18001 C CA . THR H . 69 ? -60.616 -30.709 12.807 0.00 0 H +ATOM 18002 C C . THR H . 69 ? -59.504 -31.241 11.922 0.00 0 H +ATOM 18003 O O . THR H . 69 ? -58.545 -31.855 12.427 0.00 0 H +ATOM 18004 C CB . THR H . 69 ? -59.990 -29.609 13.679 0.00 0 H +ATOM 18005 O OG1 . THR H . 69 ? -60.698 -29.502 14.924 -3.62 0 H +ATOM 18006 C CG2 . THR H . 69 ? -59.991 -28.281 12.937 0.00 0 H +ATOM 18007 N N . PHE H . 70 ? -59.607 -30.996 10.615 0.00 0 H +ATOM 18008 C CA . PHE H . 70 ? -58.600 -31.522 9.689 0.00 0 H +ATOM 18009 C C . PHE H . 70 ? -57.622 -30.470 9.158 0.00 0 H +ATOM 18010 O O . PHE H . 70 ? -58.027 -29.434 8.614 0.00 0 H +ATOM 18011 C CB . PHE H . 70 ? -59.258 -32.301 8.540 0.00 0 H +ATOM 18012 C CG . PHE H . 70 ? -60.143 -33.433 8.993 0.00 0 H +ATOM 18013 C CD1 . PHE H . 70 ? -59.638 -34.468 9.765 0.00 0 H +ATOM 18014 C CD2 . PHE H . 70 ? -61.469 -33.470 8.631 0.00 0 H +ATOM 18015 C CE1 . PHE H . 70 ? -60.450 -35.510 10.189 0.00 0 H +ATOM 18016 C CE2 . PHE H . 70 ? -62.285 -34.511 9.038 0.00 0 H +ATOM 18017 C CZ . PHE H . 70 ? -61.777 -35.534 9.821 0.00 0 H +ATOM 18018 N N . THR H . 71 ? -56.332 -30.738 9.347 0.00 0 H +ATOM 18019 C CA . THR H . 71 ? -55.268 -29.977 8.690 0.00 0 H +ATOM 18020 C C . THR H . 71 ? -54.241 -30.923 8.072 0.00 0 H +ATOM 18021 O O . THR H . 71 ? -54.167 -32.107 8.436 0.00 0 H +ATOM 18022 C CB . THR H . 71 ? -54.511 -29.035 9.652 0.00 0 H +ATOM 18023 O OG1 . THR H . 71 ? -53.871 -29.801 10.681 -1.07 0 H +ATOM 18024 C CG2 . THR H . 71 ? -55.433 -28.001 10.263 0.00 0 H +ATOM 18025 N N . THR H . 72 ? -53.454 -30.394 7.136 0.00 0 H +ATOM 18026 C CA . THR H . 72 ? -52.321 -31.116 6.562 0.00 0 H +ATOM 18027 C C . THR H . 72 ? -51.141 -30.166 6.494 0.00 0 H +ATOM 18028 O O . THR H . 72 ? -51.291 -28.969 6.736 0.00 0 H +ATOM 18029 C CB . THR H . 72 ? -52.624 -31.619 5.145 0.00 0 H +ATOM 18030 O OG1 . THR H . 72 ? -52.894 -30.500 4.297 -0.40 0 H +ATOM 18031 C CG2 . THR H . 72 ? -53.837 -32.534 5.142 0.00 0 H +ATOM 18032 N N . ASP H . 73 ? -49.976 -30.702 6.152 0.00 0 H +ATOM 18033 C CA . ASP H . 73 ? -48.749 -29.924 6.068 0.00 0 H +ATOM 18034 C C . ASP H . 73 ? -47.843 -30.486 4.954 0.00 0 H +ATOM 18035 O O . ASP H . 73 ? -47.209 -31.548 5.104 0.00 0 H +ATOM 18036 C CB . ASP H . 73 ? -48.044 -29.934 7.428 0.00 0 H +ATOM 18037 C CG . ASP H . 73 ? -46.736 -29.147 7.436 0.00 0 H +ATOM 18038 O OD1 . ASP H . 73 ? -46.181 -28.812 6.361 0.00 0 H +ATOM 18039 O OD2 . ASP H . 73 ? -46.249 -28.871 8.553 0.00 0 H +ATOM 18040 N N . THR H . 74 ? -47.786 -29.749 3.845 -3.28 0 H +ATOM 18041 C CA . THR H . 74 ? -47.107 -30.186 2.630 0.00 0 H +ATOM 18042 C C . THR H . 74 ? -45.594 -30.370 2.800 0.00 0 H +ATOM 18043 O O . THR H . 74 ? -45.020 -31.293 2.222 -1.48 0 H +ATOM 18044 C CB . THR H . 74 ? -47.384 -29.210 1.476 0.00 0 H +ATOM 18045 O OG1 . THR H . 74 ? -48.765 -28.860 1.486 -0.81 0 H +ATOM 18046 C CG2 . THR H . 74 ? -47.047 -29.840 0.127 0.00 0 H +ATOM 18047 N N . SER H . 75 ? -44.955 -29.508 3.591 0.00 0 H +ATOM 18048 C CA . SER H . 75 ? -43.499 -29.513 3.705 0.00 0 H +ATOM 18049 C C . SER H . 75 ? -42.951 -30.650 4.572 0.00 0 H +ATOM 18050 O O . SER H . 75 ? -41.733 -30.818 4.693 0.00 0 H +ATOM 18051 C CB . SER H . 75 ? -42.985 -28.158 4.193 0.00 0 H +ATOM 18052 O OG . SER H . 75 ? -43.385 -27.891 5.523 0.00 0 H +ATOM 18053 N N . SER H . 76 ? -43.850 -31.434 5.167 0.00 0 H +ATOM 18054 C CA . SER H . 76 ? -43.462 -32.588 5.979 0.00 0 H +ATOM 18055 C C . SER H . 76 ? -44.299 -33.803 5.598 0.00 0 H +ATOM 18056 O O . SER H . 76 ? -44.214 -34.865 6.241 -1.07 0 H +ATOM 18057 C CB . SER H . 76 ? -43.655 -32.275 7.458 0.00 0 H +ATOM 18058 O OG . SER H . 76 ? -45.008 -31.950 7.699 -1.07 0 H +ATOM 18059 N N . ASN H . 77 ? -45.122 -33.637 4.564 0.00 0 H +ATOM 18060 C CA . ASN H . 77 ? -45.976 -34.713 4.064 0.00 0 H +ATOM 18061 C C . ASN H . 77 ? -46.933 -35.314 5.099 0.00 0 H +ATOM 18062 O O . ASN H . 77 ? -47.351 -36.470 4.974 0.00 0 H +ATOM 18063 C CB . ASN H . 77 ? -45.114 -35.808 3.436 0.00 0 H +ATOM 18064 C CG . ASN H . 77 ? -44.399 -35.333 2.197 0.00 0 H +ATOM 18065 O OD1 . ASN H . 77 ? -44.977 -34.624 1.375 0.00 0 H +ATOM 18066 N ND2 . ASN H . 77 ? -43.135 -35.713 2.057 0.00 0 H +ATOM 18067 N N . THR H . 78 ? -47.306 -34.508 6.089 0.00 0 H +ATOM 18068 C CA . THR H . 78 ? -47.982 -34.996 7.289 0.00 0 H +ATOM 18069 C C . THR H . 78 ? -49.422 -34.497 7.388 0.00 0 H +ATOM 18070 O O . THR H . 78 ? -49.673 -33.296 7.284 0.00 0 H +ATOM 18071 C CB . THR H . 78 ? -47.171 -34.598 8.544 0.00 0 H +ATOM 18072 O OG1 . THR H . 78 ? -45.894 -35.249 8.500 -2.28 0 H +ATOM 18073 C CG2 . THR H . 78 ? -47.887 -34.989 9.820 0.00 0 H +ATOM 18074 N N . ALA H . 79 ? -50.360 -35.423 7.566 0.00 0 H +ATOM 18075 C CA . ALA H . 79 ? -51.758 -35.072 7.821 0.00 0 H +ATOM 18076 C C . ALA H . 79 ? -52.030 -35.038 9.322 0.00 0 H +ATOM 18077 O O . ALA H . 79 ? -51.370 -35.723 10.094 0.00 0 H +ATOM 18078 C CB . ALA H . 79 ? -52.692 -36.057 7.135 0.00 0 H +ATOM 18079 N N . TYR H . 80 ? -53.006 -34.241 9.736 0.00 0 H +ATOM 18080 C CA . TYR H . 80 ? -53.351 -34.151 11.147 0.00 0 H +ATOM 18081 C C . TYR H . 80 ? -54.837 -34.210 11.360 0.00 0 H +ATOM 18082 O O . TYR H . 80 ? -55.617 -33.628 10.598 0.00 0 H +ATOM 18083 C CB . TYR H . 80 ? -52.849 -32.847 11.752 0.00 0 H +ATOM 18084 C CG . TYR H . 80 ? -51.355 -32.701 11.789 0.00 0 H +ATOM 18085 C CD1 . TYR H . 80 ? -50.585 -33.394 12.722 0.00 0 H +ATOM 18086 C CD2 . TYR H . 80 ? -50.705 -31.857 10.904 0.00 0 H +ATOM 18087 C CE1 . TYR H . 80 ? -49.203 -33.252 12.757 0.00 0 H +ATOM 18088 C CE2 . TYR H . 80 ? -49.335 -31.713 10.936 0.00 0 H +ATOM 18089 C CZ . TYR H . 80 ? -48.594 -32.406 11.859 0.00 0 H +ATOM 18090 O OH . TYR H . 80 ? -47.236 -32.249 11.873 -2.28 0 H +ATOM 18091 N N . MET H . 81 ? -55.224 -34.907 12.418 0.00 0 H +ATOM 18092 C CA . MET H . 81 ? -56.584 -34.798 12.936 0.00 0 H +ATOM 18093 C C . MET H . 81 ? -56.552 -34.258 14.353 0.00 0 H +ATOM 18094 O O . MET H . 81 ? -55.650 -34.557 15.123 0.00 0 H +ATOM 18095 C CB . MET H . 81 ? -57.323 -36.134 12.890 0.00 0 H +ATOM 18096 C CG . MET H . 81 ? -58.797 -36.010 13.224 0.00 0 H +ATOM 18097 S SD . MET H . 81 ? -59.701 -37.549 12.995 0.00 0 H +ATOM 18098 C CE . MET H . 81 ? -58.936 -38.577 14.249 0.00 0 H +ATOM 18099 N N . GLN H . 82 ? -57.546 -33.442 14.668 0.00 0 H +ATOM 18100 C CA . GLN H . 82 ? -57.707 -32.895 15.993 0.00 0 H +ATOM 18101 C C . GLN H . 82 ? -59.074 -33.267 16.531 0.00 0 H +ATOM 18102 O O . GLN H . 82 ? -60.107 -33.056 15.892 0.00 0 H +ATOM 18103 C CB . GLN H . 82 ? -57.550 -31.390 15.957 0.00 0 H +ATOM 18104 C CG . GLN H . 82 ? -57.165 -30.796 17.292 0.00 0 H +ATOM 18105 C CD . GLN H . 82 ? -56.324 -29.545 17.135 0.00 0 H +ATOM 18106 O OE1 . GLN H . 82 ? -55.444 -29.475 16.270 -2.14 0 H +ATOM 18107 N NE2 . GLN H . 82 ? -56.586 -28.551 17.976 0.00 0 H +ATOM 18108 N N . LEU H . 83 ? -59.054 -33.833 17.726 0.00 0 H +ATOM 18109 C CA . LEU H . 83 ? -60.246 -34.292 18.418 0.00 0 H +ATOM 18110 C C . LEU H . 83 ? -60.339 -33.432 19.675 0.00 0 H +ATOM 18111 O O . LEU H . 83 ? -59.371 -33.347 20.458 0.00 0 H +ATOM 18112 C CB . LEU H . 83 ? -60.050 -35.762 18.798 0.00 0 H +ATOM 18113 C CG . LEU H . 83 ? -60.751 -36.970 18.143 0.00 0 H +ATOM 18114 C CD1 . LEU H . 83 ? -61.481 -36.706 16.836 0.00 0 H +ATOM 18115 C CD2 . LEU H . 83 ? -59.704 -38.051 17.955 0.00 0 H +ATOM 18116 N N . SER H . 84 ? -61.484 -32.779 19.857 0.00 0 H +ATOM 18117 C CA . SER H . 84 ? -61.665 -31.847 20.968 0.00 0 H +ATOM 18118 C C . SER H . 84 ? -62.846 -32.248 21.840 0.00 0 H +ATOM 18119 O O . SER H . 84 ? -63.664 -33.075 21.428 0.00 0 H +ATOM 18120 C CB . SER H . 84 ? -61.852 -30.426 20.437 0.00 0 H +ATOM 18121 O OG . SER H . 84 ? -63.059 -30.326 19.698 0.00 0 H +ATOM 18122 N N . SER H . 85 ? -62.932 -31.655 23.037 -3.28 0 H +ATOM 18123 C CA . SER H . 85 ? -63.957 -31.997 24.042 0.00 0 H +ATOM 18124 C C . SER H . 85 ? -64.010 -33.503 24.256 0.00 0 H +ATOM 18125 O O . SER H . 85 ? -65.089 -34.098 24.261 -1.07 0 H +ATOM 18126 C CB . SER H . 85 ? -65.344 -31.491 23.624 0.00 0 H +ATOM 18127 O OG . SER H . 85 ? -65.289 -30.149 23.182 0.00 0 H +ATOM 18128 N N . LEU H . 86 ? -62.840 -34.114 24.414 0.00 0 H +ATOM 18129 C CA . LEU H . 86 ? -62.733 -35.560 24.445 0.00 0 H +ATOM 18130 C C . LEU H . 86 ? -63.606 -36.153 25.534 0.00 0 H +ATOM 18131 O O . LEU H . 86 ? -63.482 -35.793 26.707 0.00 0 H +ATOM 18132 C CB . LEU H . 86 ? -61.279 -35.982 24.642 0.00 0 H +ATOM 18133 C CG . LEU H . 86 ? -60.347 -35.914 23.435 0.00 0 H +ATOM 18134 C CD1 . LEU H . 86 ? -58.919 -35.862 23.922 0.00 0 H +ATOM 18135 C CD2 . LEU H . 86 ? -60.530 -37.107 22.510 0.00 0 H +ATOM 18136 N N . THR H . 87 ? -64.510 -37.041 25.130 0.00 0 H +ATOM 18137 C CA . THR H . 87 ? -65.338 -37.807 26.072 0.00 0 H +ATOM 18138 C C . THR H . 87 ? -65.011 -39.301 25.999 0.00 0 H +ATOM 18139 O O . THR H . 87 ? -64.089 -39.710 25.291 0.00 0 H +ATOM 18140 C CB . THR H . 87 ? -66.850 -37.583 25.839 0.00 0 H +ATOM 18141 O OG1 . THR H . 87 ? -67.232 -38.081 24.551 -0.40 0 H +ATOM 18142 C CG2 . THR H . 87 ? -67.196 -36.110 25.928 0.00 0 H +ATOM 18143 N N . SER H . 88 ? -65.765 -40.113 26.732 0.00 0 H +ATOM 18144 C CA . SER H . 88 ? -65.570 -41.566 26.719 0.00 0 H +ATOM 18145 C C . SER H . 88 ? -65.963 -42.167 25.376 0.00 0 H +ATOM 18146 O O . SER H . 88 ? -65.398 -43.177 24.944 0.00 0 H +ATOM 18147 C CB . SER H . 88 ? -66.352 -42.231 27.850 0.00 0 H +ATOM 18148 O OG . SER H . 88 ? -65.585 -42.226 29.041 0.00 0 H +ATOM 18149 N N . GLU H . 89 ? -66.925 -41.530 24.717 -1.09 0 H +ATOM 18150 C CA . GLU H . 89 ? -67.368 -41.965 23.407 0.00 0 H +ATOM 18151 C C . GLU H . 89 ? -66.301 -41.738 22.324 0.00 0 H +ATOM 18152 O O . GLU H . 89 ? -66.482 -42.158 21.186 0.00 0 H +ATOM 18153 C CB . GLU H . 89 ? -68.697 -41.290 23.037 0.00 0 H +ATOM 18154 C CG . GLU H . 89 ? -69.924 -41.878 23.730 0.00 0 H +ATOM 18155 C CD . GLU H . 89 ? -70.566 -43.041 22.974 0.00 0 H +ATOM 18156 O OE1 . GLU H . 89 ? -69.861 -43.792 22.254 -2.55 0 H +ATOM 18157 O OE2 . GLU H . 89 ? -71.797 -43.218 23.106 0.00 0 H +ATOM 18158 N N . ASP H . 90 ? -65.190 -41.093 22.679 0.00 0 H +ATOM 18159 C CA . ASP H . 90 ? -64.129 -40.819 21.708 0.00 0 H +ATOM 18160 C C . ASP H . 90 ? -62.945 -41.780 21.776 0.00 0 H +ATOM 18161 O O . ASP H . 90 ? -62.074 -41.767 20.911 0.00 0 H +ATOM 18162 C CB . ASP H . 90 ? -63.675 -39.366 21.800 0.00 0 H +ATOM 18163 C CG . ASP H . 90 ? -64.715 -38.402 21.255 0.00 0 H +ATOM 18164 O OD1 . ASP H . 90 ? -65.220 -38.611 20.123 -1.07 0 H +ATOM 18165 O OD2 . ASP H . 90 ? -65.032 -37.432 21.970 0.00 0 H +ATOM 18166 N N . SER H . 91 ? -62.926 -42.620 22.803 0.00 0 H +ATOM 18167 C CA . SER H . 91 ? -61.918 -43.666 22.928 0.00 0 H +ATOM 18168 C C . SER H . 91 ? -62.150 -44.698 21.834 0.00 0 H +ATOM 18169 O O . SER H . 91 ? -63.257 -45.245 21.700 -4.69 0 H +ATOM 18170 C CB . SER H . 91 ? -61.984 -44.313 24.306 0.00 0 H +ATOM 18171 O OG . SER H . 91 ? -62.248 -43.336 25.300 -0.40 0 H +ATOM 18172 N N . ALA H . 92 ? -61.100 -44.943 21.049 -0.42 0 H +ATOM 18173 C CA . ALA H . 92 ? -61.181 -45.720 19.816 0.00 0 H +ATOM 18174 C C . ALA H . 92 ? -59.804 -45.800 19.218 0.00 0 H +ATOM 18175 O O . ALA H . 92 ? -58.898 -45.120 19.669 0.00 0 H +ATOM 18176 C CB . ALA H . 92 ? -62.112 -45.040 18.826 0.00 0 H +ATOM 18177 N N . VAL H . 93 ? -59.637 -46.647 18.211 0.00 0 H +ATOM 18178 C CA . VAL H . 93 ? -58.477 -46.528 17.354 0.00 0 H +ATOM 18179 C C . VAL H . 93 ? -58.925 -45.762 16.122 0.00 0 H +ATOM 18180 O O . VAL H . 93 ? -59.968 -46.063 15.554 0.00 0 H +ATOM 18181 C CB . VAL H . 93 ? -57.886 -47.885 16.968 0.00 0 H +ATOM 18182 C CG1 . VAL H . 93 ? -56.778 -47.690 15.944 0.00 0 H +ATOM 18183 C CG2 . VAL H . 93 ? -57.345 -48.594 18.205 0.00 0 H +ATOM 18184 N N . TYR H . 94 ? -58.160 -44.735 15.758 0.00 0 H +ATOM 18185 C CA . TYR H . 94 ? -58.439 -43.928 14.572 0.00 0 H +ATOM 18186 C C . TYR H . 94 ? -57.425 -44.278 13.496 0.00 0 H +ATOM 18187 O O . TYR H . 94 ? -56.215 -44.287 13.751 0.00 0 H +ATOM 18188 C CB . TYR H . 94 ? -58.378 -42.432 14.899 0.00 0 H +ATOM 18189 C CG . TYR H . 94 ? -59.458 -41.961 15.858 0.00 0 H +ATOM 18190 C CD1 . TYR H . 94 ? -59.288 -42.045 17.245 0.00 0 H +ATOM 18191 C CD2 . TYR H . 94 ? -60.652 -41.440 15.382 0.00 0 H +ATOM 18192 C CE1 . TYR H . 94 ? -60.278 -41.622 18.121 0.00 0 H +ATOM 18193 C CE2 . TYR H . 94 ? -61.641 -41.014 16.250 0.00 0 H +ATOM 18194 C CZ . TYR H . 94 ? -61.453 -41.107 17.616 0.00 0 H +ATOM 18195 O OH . TYR H . 94 ? -62.456 -40.674 18.464 0.00 0 H +ATOM 18196 N N . TYR H . 95 ? -57.928 -44.597 12.306 0.00 0 H +ATOM 18197 C CA . TYR H . 95 ? -57.088 -44.908 11.151 0.00 0 H +ATOM 18198 C C . TYR H . 95 ? -57.058 -43.780 10.108 0.00 0 H +ATOM 18199 O O . TYR H . 95 ? -58.059 -43.082 9.893 0.00 0 H +ATOM 18200 C CB . TYR H . 95 ? -57.609 -46.161 10.465 0.00 0 H +ATOM 18201 C CG . TYR H . 95 ? -57.508 -47.429 11.261 0.00 0 H +ATOM 18202 C CD1 . TYR H . 95 ? -58.644 -48.032 11.789 0.00 0 H +ATOM 18203 C CD2 . TYR H . 95 ? -56.277 -48.059 11.443 0.00 0 H +ATOM 18204 C CE1 . TYR H . 95 ? -58.557 -49.214 12.509 0.00 0 H +ATOM 18205 C CE2 . TYR H . 95 ? -56.173 -49.244 12.156 0.00 0 H +ATOM 18206 C CZ . TYR H . 95 ? -57.312 -49.817 12.681 0.00 0 H +ATOM 18207 O OH . TYR H . 95 ? -57.195 -50.991 13.377 -6.17 0 H +ATOM 18208 N N . CYS H . 96 ? -55.909 -43.610 9.461 0.00 0 H +ATOM 18209 C CA . CYS H . 96 ? -55.836 -42.792 8.258 0.00 0 H +ATOM 18210 C C . CYS H . 96 ? -55.610 -43.648 7.017 0.00 0 H +ATOM 18211 O O . CYS H . 96 ? -54.958 -44.700 7.067 0.00 0 H +ATOM 18212 C CB . CYS H . 96 ? -54.784 -41.686 8.368 0.00 0 H +ATOM 18213 S SG . CYS H . 96 ? -53.088 -42.269 8.443 0.00 0 H +ATOM 18214 N N . SER H . 97 ? -56.174 -43.182 5.904 0.00 0 H +ATOM 18215 C CA . SER H . 97 ? -56.089 -43.878 4.627 0.00 0 H +ATOM 18216 C C . SER H . 97 ? -55.900 -42.899 3.474 0.00 0 H +ATOM 18217 O O . SER H . 97 ? -55.548 -41.743 3.685 0.00 0 H +ATOM 18218 C CB . SER H . 97 ? -57.335 -44.735 4.408 0.00 0 H +ATOM 18219 O OG . SER H . 97 ? -57.169 -45.551 3.266 0.00 0 H +ATOM 18220 N N . ARG H . 98 ? -56.169 -43.370 2.263 0.00 0 H +ATOM 18221 C CA . ARG H . 98 ? -55.818 -42.674 1.024 0.00 0 H +ATOM 18222 C C . ARG H . 98 ? -56.923 -42.935 -0.002 0.00 0 H +ATOM 18223 O O . ARG H . 98 ? -57.514 -44.008 0.008 0.00 0 H +ATOM 18224 C CB . ARG H . 98 ? -54.515 -43.287 0.529 0.00 0 H +ATOM 18225 C CG . ARG H . 98 ? -53.691 -42.451 -0.409 0.00 0 H +ATOM 18226 C CD . ARG H . 98 ? -52.415 -43.196 -0.739 0.00 0 H +ATOM 18227 N NE . ARG H . 98 ? -52.628 -44.325 -1.635 0.00 0 H +ATOM 18228 C CZ . ARG H . 98 ? -51.915 -44.543 -2.736 0.00 0 H +ATOM 18229 N NH1 . ARG H . 98 ? -50.929 -43.716 -3.075 -1.09 0 H +ATOM 18230 N NH2 . ARG H . 98 ? -52.179 -45.595 -3.497 -4.37 0 H +ATOM 18231 N N . ALA H . 99 ? -57.217 -41.974 -0.878 0.00 0 H +ATOM 18232 C CA . ALA H . 99 ? -58.286 -42.175 -1.872 0.00 0 H +ATOM 18233 C C . ALA H . 99 ? -58.264 -41.221 -3.059 0.00 0 H +ATOM 18234 O O . ALA H . 99 ? -57.921 -40.039 -2.936 0.00 0 H +ATOM 18235 C CB . ALA H . 99 ? -59.671 -42.157 -1.216 0.00 0 H +ATOM 18236 N N . LEU H . 100 ? -58.642 -41.768 -4.212 0.00 0 H +ATOM 18237 C CA . LEU H . 100 ? -59.036 -40.999 -5.389 0.00 0 H +ATOM 18238 C C . LEU H . 100 ? -60.499 -41.370 -5.589 0.00 0 H +ATOM 18239 O O . LEU H . 100 ? -60.941 -42.360 -5.017 0.00 0 H +ATOM 18240 C CB . LEU H . 100 ? -58.192 -41.435 -6.586 0.00 0 H +ATOM 18241 C CG . LEU H . 100 ? -56.662 -41.404 -6.446 0.00 0 H +ATOM 18242 C CD1 . LEU H . 100 ? -55.990 -42.016 -7.665 0.00 0 H +ATOM 18243 C CD2 . LEU H . 100 ? -56.148 -39.992 -6.228 0.00 0 H +ATOM 18244 N N . ALA H . 101 ? -61.263 -40.598 -6.360 0.00 0 H +ATOM 18245 C CA . ALA H . 101 ? -62.684 -40.949 -6.602 0.00 0 H +ATOM 18246 C C . ALA H . 101 ? -62.810 -42.371 -7.168 0.00 0 H +ATOM 18247 O O . ALA H . 101 ? -63.624 -43.195 -6.726 0.00 0 H +ATOM 18248 C CB . ALA H . 101 ? -63.343 -39.942 -7.538 0.00 0 H +ATOM 18249 N N . LEU H . 102 ? -61.950 -42.631 -8.140 0.00 0 H +ATOM 18250 C CA . LEU H . 102 ? -61.814 -43.913 -8.804 0.00 0 H +ATOM 18251 C C . LEU H . 102 ? -61.347 -45.082 -7.912 0.00 0 H +ATOM 18252 O O . LEU H . 102 ? -61.649 -46.227 -8.223 0.00 0 H +ATOM 18253 C CB . LEU H . 102 ? -60.856 -43.714 -9.994 0.00 0 H +ATOM 18254 C CG . LEU H . 102 ? -59.574 -44.539 -10.089 0.00 0 H +ATOM 18255 C CD1 . LEU H . 102 ? -59.621 -45.384 -11.339 0.00 0 H +ATOM 18256 C CD2 . LEU H . 102 ? -58.364 -43.628 -10.096 0.00 0 H +ATOM 18257 N N . TYR H . 103 ? -60.619 -44.807 -6.828 0.00 0 H +ATOM 18258 C CA . TYR H . 103 ? -59.911 -45.875 -6.079 0.00 0 H +ATOM 18259 C C . TYR H . 103 ? -59.714 -45.563 -4.582 0.00 0 H +ATOM 18260 O O . TYR H . 103 ? -58.861 -44.751 -4.209 0.00 0 H +ATOM 18261 C CB . TYR H . 103 ? -58.553 -46.119 -6.745 0.00 0 H +ATOM 18262 C CG . TYR H . 103 ? -57.977 -47.491 -6.542 0.00 0 H +ATOM 18263 C CD1 . TYR H . 103 ? -58.421 -48.575 -7.305 0.00 0 H +ATOM 18264 C CD2 . TYR H . 103 ? -56.966 -47.709 -5.618 0.00 0 H +ATOM 18265 C CE1 . TYR H . 103 ? -57.884 -49.845 -7.133 0.00 0 H +ATOM 18266 C CE2 . TYR H . 103 ? -56.429 -48.974 -5.434 0.00 0 H +ATOM 18267 C CZ . TYR H . 103 ? -56.894 -50.034 -6.196 0.00 0 H +ATOM 18268 O OH . TYR H . 103 ? -56.351 -51.281 -6.023 -2.14 0 H +ATOM 18269 N N . ALA H . 104 ? -60.486 -46.212 -3.720 0.00 0 H +ATOM 18270 C CA . ALA H . 104 ? -60.557 -45.780 -2.313 0.00 0 H +ATOM 18271 C C . ALA H . 104 ? -59.878 -46.688 -1.301 0.00 0 H +ATOM 18272 O O . ALA H . 104 ? -60.168 -47.887 -1.220 0.00 0 H +ATOM 18273 C CB . ALA H . 104 ? -61.999 -45.496 -1.891 0.00 0 H +ATOM 18274 N N . MET H . 105 ? -58.967 -46.083 -0.540 0.00 0 H +ATOM 18275 C CA . MET H . 105 ? -58.364 -46.664 0.668 0.00 0 H +ATOM 18276 C C . MET H . 105 ? -57.573 -47.920 0.410 0.00 0 H +ATOM 18277 O O . MET H . 105 ? -57.902 -48.982 0.927 0.00 0 H +ATOM 18278 C CB . MET H . 105 ? -59.437 -46.904 1.737 0.00 0 H +ATOM 18279 C CG . MET H . 105 ? -60.414 -45.750 1.820 0.00 0 H +ATOM 18280 S SD . MET H . 105 ? -61.518 -45.774 3.225 0.00 0 H +ATOM 18281 C CE . MET H . 105 ? -62.490 -44.341 2.778 0.00 0 H +ATOM 18282 N N . ASP H . 106 ? -56.530 -47.807 -0.397 0.00 0 H +ATOM 18283 C CA . ASP H . 106 ? -55.739 -48.987 -0.695 0.00 0 H +ATOM 18284 C C . ASP H . 106 ? -54.639 -49.165 0.322 0.00 0 H +ATOM 18285 O O . ASP H . 106 ? -54.229 -50.285 0.589 0.00 0 H +ATOM 18286 C CB . ASP H . 106 ? -55.206 -49.014 -2.141 0.00 0 H +ATOM 18287 C CG . ASP H . 106 ? -54.734 -47.648 -2.649 0.00 0 H +ATOM 18288 O OD1 . ASP H . 106 ? -55.072 -46.609 -2.049 0.00 0 H +ATOM 18289 O OD2 . ASP H . 106 ? -54.034 -47.624 -3.684 -2.55 0 H +ATOM 18290 N N . TYR H . 107 ? -54.183 -48.063 0.909 0.00 0 H +ATOM 18291 C CA . TYR H . 107 ? -53.153 -48.124 1.931 0.00 0 H +ATOM 18292 C C . TYR H . 107 ? -53.614 -47.468 3.227 0.00 0 H +ATOM 18293 O O . TYR H . 107 ? -54.308 -46.449 3.209 0.00 0 H +ATOM 18294 C CB . TYR H . 107 ? -51.875 -47.499 1.412 0.00 0 H +ATOM 18295 C CG . TYR H . 107 ? -51.203 -48.333 0.337 0.00 0 H +ATOM 18296 C CD1 . TYR H . 107 ? -50.134 -49.171 0.658 0.00 0 H +ATOM 18297 C CD2 . TYR H . 107 ? -51.628 -48.279 -1.010 0.00 0 H +ATOM 18298 C CE1 . TYR H . 107 ? -49.505 -49.933 -0.318 0.00 0 H +ATOM 18299 C CE2 . TYR H . 107 ? -51.013 -49.046 -1.990 0.00 0 H +ATOM 18300 C CZ . TYR H . 107 ? -49.945 -49.868 -1.640 0.00 0 H +ATOM 18301 O OH . TYR H . 107 ? -49.300 -50.643 -2.586 0.00 0 H +ATOM 18302 N N . TRP H . 108 ? -53.227 -48.064 4.351 -2.61 0 H +ATOM 18303 C CA . TRP H . 108 ? -53.781 -47.704 5.648 0.00 0 H +ATOM 18304 C C . TRP H . 108 ? -52.716 -47.524 6.669 0.00 0 H +ATOM 18305 O O . TRP H . 108 ? -51.813 -48.351 6.758 0.00 0 H +ATOM 18306 C CB . TRP H . 108 ? -54.702 -48.811 6.137 0.00 0 H +ATOM 18307 C CG . TRP H . 108 ? -56.045 -48.861 5.468 0.00 0 H +ATOM 18308 C CD1 . TRP H . 108 ? -56.333 -49.189 4.143 0.00 0 H +ATOM 18309 C CD2 . TRP H . 108 ? -57.345 -48.608 6.090 0.00 0 H +ATOM 18310 N NE1 . TRP H . 108 ? -57.685 -49.150 3.912 0.00 0 H +ATOM 18311 C CE2 . TRP H . 108 ? -58.349 -48.806 5.039 0.00 0 H +ATOM 18312 C CE3 . TRP H . 108 ? -57.762 -48.239 7.358 0.00 0 H +ATOM 18313 C CZ2 . TRP H . 108 ? -59.697 -48.634 5.277 0.00 0 H +ATOM 18314 C CZ3 . TRP H . 108 ? -59.130 -48.067 7.585 0.00 0 H +ATOM 18315 C CH2 . TRP H . 108 ? -60.071 -48.260 6.567 0.00 0 H +ATOM 18316 N N . GLY H . 109 ? -52.829 -46.469 7.479 0.00 0 H +ATOM 18317 C CA . GLY H . 109 ? -51.952 -46.293 8.629 0.00 0 H +ATOM 18318 C C . GLY H . 109 ? -52.165 -47.432 9.610 0.00 0 H +ATOM 18319 O O . GLY H . 109 ? -53.163 -48.156 9.511 0.00 0 H +ATOM 18320 N N . GLN H . 110 ? -51.237 -47.605 10.551 -1.09 0 H +ATOM 18321 C CA . GLN H . 110 ? -51.324 -48.709 11.507 0.00 0 H +ATOM 18322 C C . GLN H . 110 ? -52.391 -48.452 12.572 0.00 0 H +ATOM 18323 O O . GLN H . 110 ? -52.946 -49.387 13.152 -6.17 0 H +ATOM 18324 C CB . GLN H . 110 ? -49.961 -49.016 12.141 0.00 0 H +ATOM 18325 C CG . GLN H . 110 ? -49.544 -48.107 13.283 0.00 0 H +ATOM 18326 C CD . GLN H . 110 ? -48.792 -46.874 12.821 0.00 0 H +ATOM 18327 O OE1 . GLN H . 110 ? -49.074 -46.290 11.765 0.00 0 H +ATOM 18328 N NE2 . GLN H . 110 ? -47.824 -46.460 13.623 0.00 0 H +ATOM 18329 N N . GLY H . 111 ? -52.678 -47.177 12.805 0.00 0 H +ATOM 18330 C CA . GLY H . 111 ? -53.710 -46.770 13.743 0.00 0 H +ATOM 18331 C C . GLY H . 111 ? -53.148 -45.991 14.906 0.00 0 H +ATOM 18332 O O . GLY H . 111 ? -51.960 -46.077 15.209 0.00 0 H +ATOM 18333 N N . THR H . 112 ? -54.006 -45.214 15.553 0.00 0 H +ATOM 18334 C CA . THR H . 112 ? -53.650 -44.560 16.802 0.00 0 H +ATOM 18335 C C . THR H . 112 ? -54.822 -44.688 17.758 0.00 0 H +ATOM 18336 O O . THR H . 112 ? -55.922 -44.175 17.476 0.00 0 H +ATOM 18337 C CB . THR H . 112 ? -53.287 -43.084 16.582 0.00 0 H +ATOM 18338 O OG1 . THR H . 112 ? -51.965 -43.012 16.042 0.00 0 H +ATOM 18339 C CG2 . THR H . 112 ? -53.327 -42.302 17.887 0.00 0 H +ATOM 18340 N N . SER H . 113 ? -54.596 -45.393 18.872 -0.84 0 H +ATOM 18341 C CA . SER H . 113 ? -55.624 -45.508 19.909 0.00 0 H +ATOM 18342 C C . SER H . 113 ? -55.604 -44.274 20.761 0.00 0 H +ATOM 18343 O O . SER H . 113 ? -54.561 -43.844 21.235 0.00 0 H +ATOM 18344 C CB . SER H . 113 ? -55.467 -46.758 20.784 0.00 0 H +ATOM 18345 O OG . SER H . 113 ? -54.278 -46.705 21.551 0.00 0 H +ATOM 18346 N N . VAL H . 114 ? -56.780 -43.693 20.906 0.00 0 H +ATOM 18347 C CA . VAL H . 114 ? -57.008 -42.634 21.860 0.00 0 H +ATOM 18348 C C . VAL H . 114 ? -57.846 -43.207 22.995 0.00 0 H +ATOM 18349 O O . VAL H . 114 ? -58.972 -43.670 22.774 -3.21 0 H +ATOM 18350 C CB . VAL H . 114 ? -57.749 -41.461 21.222 0.00 0 H +ATOM 18351 C CG1 . VAL H . 114 ? -57.901 -40.343 22.238 0.00 0 H +ATOM 18352 C CG2 . VAL H . 114 ? -56.989 -40.980 19.998 0.00 0 H +ATOM 18353 N N . THR H . 115 ? -57.282 -43.191 24.200 0.00 0 H +ATOM 18354 C CA . THR H . 115 ? -58.014 -43.602 25.395 0.00 0 H +ATOM 18355 C C . THR H . 115 ? -58.302 -42.395 26.279 0.00 0 H +ATOM 18356 O O . THR H . 115 ? -57.380 -41.727 26.748 0.00 0 H +ATOM 18357 C CB . THR H . 115 ? -57.240 -44.641 26.221 0.00 0 H +ATOM 18358 O OG1 . THR H . 115 ? -56.453 -45.463 25.348 -3.35 0 H +ATOM 18359 C CG2 . THR H . 115 ? -58.212 -45.491 27.026 0.00 0 H +ATOM 18360 N N . VAL H . 116 ? -59.584 -42.136 26.498 0.00 0 H +ATOM 18361 C CA . VAL H . 116 ? -60.039 -41.003 27.290 0.00 0 H +ATOM 18362 C C . VAL H . 116 ? -60.404 -41.515 28.688 0.00 0 H +ATOM 18363 O O . VAL H . 116 ? -61.378 -42.247 28.863 -6.43 0 H +ATOM 18364 C CB . VAL H . 116 ? -61.230 -40.305 26.597 0.00 0 H +ATOM 18365 C CG1 . VAL H . 116 ? -61.674 -39.079 27.363 0.00 0 H +ATOM 18366 C CG2 . VAL H . 116 ? -60.849 -39.918 25.176 0.00 0 H +ATOM 18367 N N . SER H . 117 ? -59.611 -41.130 29.678 0.00 0 H +ATOM 18368 C CA . SER H . 117 ? -59.704 -41.724 31.001 0.00 0 H +ATOM 18369 C C . SER H . 117 ? -59.391 -40.752 32.145 0.00 0 H +ATOM 18370 O O . SER H . 117 ? -58.570 -39.832 32.003 -1.07 0 H +ATOM 18371 C CB . SER H . 117 ? -58.764 -42.925 31.063 0.00 0 H +ATOM 18372 O OG . SER H . 117 ? -58.879 -43.605 32.295 -4.69 0 H +ATOM 18373 N N . SER H . 118 ? -60.044 -40.975 33.285 -2.19 0 H +ATOM 18374 C CA . SER H . 118 ? -59.779 -40.195 34.497 0.00 0 H +ATOM 18375 C C . SER H . 118 ? -58.519 -40.666 35.209 0.00 0 H +ATOM 18376 O O . SER H . 118 ? -58.030 -39.997 36.105 -2.95 0 H +ATOM 18377 C CB . SER H . 118 ? -60.969 -40.268 35.456 0.00 0 H +ATOM 18378 O OG . SER H . 118 ? -61.999 -39.376 35.058 -2.28 0 H +ATOM 18379 N N . ALA H . 119 ? -57.991 -41.808 34.778 0.00 0 H +ATOM 18380 C CA . ALA H . 119 ? -56.971 -42.543 35.522 0.00 0 H +ATOM 18381 C C . ALA H . 119 ? -55.606 -41.884 35.523 0.00 0 H +ATOM 18382 O O . ALA H . 119 ? -55.380 -40.896 34.833 -4.29 0 H +ATOM 18383 C CB . ALA H . 119 ? -56.854 -43.962 34.984 0.00 0 H +ATOM 18384 N N . LYS H . 120 ? -54.710 -42.452 36.321 0.00 0 H +ATOM 18385 C CA . LYS H . 120 ? -53.294 -42.104 36.319 0.00 0 H +ATOM 18386 C C . LYS H . 120 ? -52.456 -43.379 36.359 0.00 0 H +ATOM 18387 O O . LYS H . 120 ? -52.952 -44.461 36.697 0.00 0 H +ATOM 18388 C CB . LYS H . 120 ? -52.941 -41.204 37.509 0.00 0 H +ATOM 18389 C CG . LYS H . 120 ? -53.702 -41.530 38.786 0.00 0 H +ATOM 18390 C CD . LYS H . 120 ? -52.879 -41.234 40.028 0.00 0 H +ATOM 18391 C CE . LYS H . 120 ? -53.684 -41.493 41.290 0.00 0 H +ATOM 18392 N NZ . LYS H . 120 ? -52.823 -41.379 42.497 0.00 0 H +ATOM 18393 N N . THR H . 121 ? -51.180 -43.239 36.019 -1.09 0 H +ATOM 18394 C CA . THR H . 121 ? -50.249 -44.361 35.970 0.00 0 H +ATOM 18395 C C . THR H . 121 ? -50.186 -45.096 37.306 0.00 0 H +ATOM 18396 O O . THR H . 121 ? -50.001 -44.475 38.356 -4.69 0 H +ATOM 18397 C CB . THR H . 121 ? -48.854 -43.879 35.546 0.00 0 H +ATOM 18398 O OG1 . THR H . 121 ? -49.006 -42.783 34.636 0.00 0 H +ATOM 18399 C CG2 . THR H . 121 ? -48.063 -44.999 34.870 0.00 0 H +ATOM 18400 N N . THR H . 122 ? -50.363 -46.417 37.244 0.00 0 H +ATOM 18401 C CA . THR H . 122 ? -50.441 -47.285 38.419 0.00 0 H +ATOM 18402 C C . THR H . 122 ? -49.843 -48.645 38.063 0.00 0 H +ATOM 18403 O O . THR H . 122 ? -50.207 -49.214 37.033 0.00 0 H +ATOM 18404 C CB . THR H . 122 ? -51.907 -47.540 38.825 0.00 0 H +ATOM 18405 O OG1 . THR H . 122 ? -52.697 -46.362 38.614 -7.50 0 H +ATOM 18406 C CG2 . THR H . 122 ? -51.995 -47.968 40.274 0.00 0 H +ATOM 18407 N N . PRO H . 123 ? -48.935 -49.183 38.907 0.00 0 H +ATOM 18408 C CA . PRO H . 123 ? -48.407 -50.498 38.553 0.00 0 H +ATOM 18409 C C . PRO H . 123 ? -49.457 -51.591 38.797 0.00 0 H +ATOM 18410 O O . PRO H . 123 ? -50.404 -51.382 39.563 -0.40 0 H +ATOM 18411 C CB . PRO H . 123 ? -47.202 -50.658 39.488 0.00 0 H +ATOM 18412 C CG . PRO H . 123 ? -47.553 -49.854 40.689 0.00 0 H +ATOM 18413 C CD . PRO H . 123 ? -48.414 -48.714 40.207 0.00 0 H +ATOM 18414 N N . PRO H . 124 ? -49.307 -52.744 38.129 0.00 0 H +ATOM 18415 C CA . PRO H . 124 ? -50.275 -53.804 38.318 0.00 0 H +ATOM 18416 C C . PRO H . 124 ? -50.009 -54.588 39.592 0.00 0 H +ATOM 18417 O O . PRO H . 124 ? -48.863 -54.958 39.869 -3.62 0 H +ATOM 18418 C CB . PRO H . 124 ? -50.044 -54.700 37.100 0.00 0 H +ATOM 18419 C CG . PRO H . 124 ? -48.600 -54.530 36.778 0.00 0 H +ATOM 18420 C CD . PRO H . 124 ? -48.267 -53.108 37.146 0.00 0 H +ATOM 18421 N N . SER H . 125 ? -51.067 -54.826 40.362 0.00 0 H +ATOM 18422 C CA . SER H . 125 ? -51.014 -55.792 41.452 0.00 0 H +ATOM 18423 C C . SER H . 125 ? -50.980 -57.183 40.845 0.00 0 H +ATOM 18424 O O . SER H . 125 ? -51.721 -57.469 39.901 0.00 0 H +ATOM 18425 C CB . SER H . 125 ? -52.211 -55.628 42.375 0.00 0 H +ATOM 18426 O OG . SER H . 125 ? -52.047 -54.462 43.150 -0.95 0 H +ATOM 18427 N N . VAL H . 126 ? -50.100 -58.031 41.372 -1.09 0 H +ATOM 18428 C CA . VAL H . 126 ? -49.874 -59.359 40.801 0.00 0 H +ATOM 18429 C C . VAL H . 126 ? -50.115 -60.477 41.815 0.00 0 H +ATOM 18430 O O . VAL H . 126 ? -49.341 -60.677 42.754 0.00 0 H +ATOM 18431 C CB . VAL H . 126 ? -48.466 -59.489 40.175 0.00 0 H +ATOM 18432 C CG1 . VAL H . 126 ? -48.293 -60.858 39.536 0.00 0 H +ATOM 18433 C CG2 . VAL H . 126 ? -48.235 -58.388 39.149 0.00 0 H +ATOM 18434 N N . TYR H . 127 ? -51.190 -61.218 41.590 0.00 0 H +ATOM 18435 C CA . TYR H . 127 ? -51.616 -62.243 42.517 0.00 0 H +ATOM 18436 C C . TYR H . 127 ? -51.567 -63.638 41.877 0.00 0 H +ATOM 18437 O O . TYR H . 127 ? -52.008 -63.808 40.737 0.00 0 H +ATOM 18438 C CB . TYR H . 127 ? -53.029 -61.930 43.000 0.00 0 H +ATOM 18439 C CG . TYR H . 127 ? -53.225 -60.543 43.586 0.00 0 H +ATOM 18440 C CD1 . TYR H . 127 ? -52.514 -60.126 44.706 0.00 0 H +ATOM 18441 C CD2 . TYR H . 127 ? -54.162 -59.665 43.040 0.00 0 H +ATOM 18442 C CE1 . TYR H . 127 ? -52.714 -58.864 45.249 0.00 0 H +ATOM 18443 C CE2 . TYR H . 127 ? -54.367 -58.403 43.572 0.00 0 H +ATOM 18444 C CZ . TYR H . 127 ? -53.651 -58.008 44.679 0.00 0 H +ATOM 18445 O OH . TYR H . 127 ? -53.861 -56.751 45.216 -1.07 0 H +ATOM 18446 N N . PRO H . 128 ? -51.027 -64.641 42.609 0.00 0 H +ATOM 18447 C CA . PRO H . 128 ? -50.953 -65.997 42.074 0.00 0 H +ATOM 18448 C C . PRO H . 128 ? -52.302 -66.681 42.133 0.00 0 H +ATOM 18449 O O . PRO H . 128 ? -53.069 -66.452 43.062 0.00 0 H +ATOM 18450 C CB . PRO H . 128 ? -49.992 -66.695 43.032 0.00 0 H +ATOM 18451 C CG . PRO H . 128 ? -50.187 -65.996 44.327 0.00 0 H +ATOM 18452 C CD . PRO H . 128 ? -50.450 -64.561 43.967 0.00 0 H +ATOM 18453 N N . LEU H . 129 ? -52.594 -67.513 41.145 0.00 0 H +ATOM 18454 C CA . LEU H . 129 ? -53.798 -68.320 41.196 0.00 0 H +ATOM 18455 C C . LEU H . 129 ? -53.408 -69.799 41.185 0.00 0 H +ATOM 18456 O O . LEU H . 129 ? -53.137 -70.370 40.131 0.00 0 H +ATOM 18457 C CB . LEU H . 129 ? -54.750 -67.958 40.050 0.00 0 H +ATOM 18458 C CG . LEU H . 129 ? -55.138 -66.479 39.877 0.00 0 H +ATOM 18459 C CD1 . LEU H . 129 ? -55.879 -66.255 38.564 0.00 0 H +ATOM 18460 C CD2 . LEU H . 129 ? -55.968 -65.971 41.048 0.00 0 H +ATOM 18461 N N . ALA H . 130 ? -53.348 -70.388 42.378 -2.19 0 H +ATOM 18462 C CA . ALA H . 130 ? -53.064 -71.809 42.571 0.00 0 H +ATOM 18463 C C . ALA H . 130 ? -54.299 -72.508 43.145 0.00 0 H +ATOM 18464 O O . ALA H . 130 ? -55.043 -71.900 43.911 -5.36 0 H +ATOM 18465 C CB . ALA H . 130 ? -51.885 -71.978 43.508 0.00 0 H +ATOM 18466 N N . PRO H . 131 ? -54.520 -73.791 42.794 0.00 0 H +ATOM 18467 C CA . PRO H . 131 ? -55.779 -74.413 43.226 0.00 0 H +ATOM 18468 C C . PRO H . 131 ? -55.834 -74.693 44.730 0.00 0 H +ATOM 18469 O O . PRO H . 131 ? -54.790 -74.904 45.368 0.00 0 H +ATOM 18470 C CB . PRO H . 131 ? -55.820 -75.718 42.433 0.00 0 H +ATOM 18471 C CG . PRO H . 131 ? -54.392 -76.030 42.132 0.00 0 H +ATOM 18472 C CD . PRO H . 131 ? -53.644 -74.733 42.068 0.00 0 H +ATOM 18473 N N . GLY H . 132 ? -57.049 -74.672 45.280 -3.28 0 H +ATOM 18474 C CA . GLY H . 132 ? -57.288 -75.038 46.678 0.00 0 H +ATOM 18475 C C . GLY H . 132 ? -57.441 -76.540 46.855 0.00 0 H +ATOM 18476 O O . GLY H . 132 ? -57.070 -77.096 47.891 -7.90 0 H +ATOM 18477 N N . SER H . 133 ? -57.992 -77.193 45.834 -1.09 0 H +ATOM 18478 C CA . SER H . 133 ? -58.141 -78.647 45.804 0.00 0 H +ATOM 18479 C C . SER H . 133 ? -57.004 -79.280 44.991 0.00 0 H +ATOM 18480 O O . SER H . 133 ? -55.999 -78.624 44.706 -1.48 0 H +ATOM 18481 C CB . SER H . 133 ? -59.495 -79.016 45.185 0.00 0 H +ATOM 18482 O OG . SER H . 133 ? -60.564 -78.388 45.866 -4.43 0 H +ATOM 18483 N N . ALA H . 134 ? -57.164 -80.553 44.631 0.00 0 H +ATOM 18484 C CA . ALA H . 134 ? -56.321 -81.192 43.619 0.00 0 H +ATOM 18485 C C . ALA H . 134 ? -57.186 -81.649 42.434 0.00 0 H +ATOM 18486 O O . ALA H . 134 ? -57.758 -82.742 42.460 0.00 0 H +ATOM 18487 C CB . ALA H . 134 ? -55.537 -82.352 44.218 0.00 0 H +ATOM 18488 N N . ALA H . 135 ? -57.295 -80.790 41.415 0.00 0 H +ATOM 18489 C CA . ALA H . 135 ? -58.116 -81.055 40.221 0.00 0 H +ATOM 18490 C C . ALA H . 135 ? -57.288 -81.087 38.933 0.00 0 H +ATOM 18491 O O . ALA H . 135 ? -56.427 -80.233 38.722 -4.69 0 H +ATOM 18492 C CB . ALA H . 135 ? -59.242 -80.038 40.108 0.00 0 H +ATOM 18493 N N . GLN H . 136 ? -57.568 -82.073 38.078 -1.09 0 H +ATOM 18494 C CA . GLN H . 136 ? -56.777 -82.340 36.870 0.00 0 H +ATOM 18495 C C . GLN H . 136 ? -57.629 -83.004 35.790 0.00 0 H +ATOM 18496 O O . GLN H . 136 ? -58.600 -83.688 36.108 -7.50 0 H +ATOM 18497 C CB . GLN H . 136 ? -55.577 -83.226 37.215 0.00 0 H +ATOM 18498 C CG . GLN H . 136 ? -55.955 -84.636 37.641 0.00 0 H +ATOM 18499 C CD . GLN H . 136 ? -55.101 -85.154 38.776 0.00 0 H +ATOM 18500 O OE1 . GLN H . 136 ? -54.943 -84.491 39.807 -2.14 0 H +ATOM 18501 N NE2 . GLN H . 136 ? -54.555 -86.354 38.602 0.00 0 H +ATOM 18502 N N . THR H . 137 ? -57.260 -82.815 34.523 0.00 0 H +ATOM 18503 C CA . THR H . 137 ? -58.086 -83.304 33.405 0.00 0 H +ATOM 18504 C C . THR H . 137 ? -57.456 -84.458 32.611 0.00 0 H +ATOM 18505 O O . THR H . 137 ? -58.079 -85.513 32.439 -4.02 0 H +ATOM 18506 C CB . THR H . 137 ? -58.551 -82.150 32.488 0.00 0 H +ATOM 18507 O OG1 . THR H . 137 ? -59.442 -81.306 33.225 -7.50 0 H +ATOM 18508 C CG2 . THR H . 137 ? -59.285 -82.675 31.252 0.00 0 H +ATOM 18509 N N . ASN H . 138 ? -56.241 -84.251 32.116 -1.09 0 H +ATOM 18510 C CA . ASN H . 138 ? -55.463 -85.340 31.535 0.00 0 H +ATOM 18511 C C . ASN H . 138 ? -54.115 -85.398 32.233 0.00 0 H +ATOM 18512 O O . ASN H . 138 ? -53.062 -85.401 31.591 -0.95 0 H +ATOM 18513 C CB . ASN H . 138 ? -55.316 -85.174 30.015 0.00 0 H +ATOM 18514 C CG . ASN H . 138 ? -56.453 -85.823 29.234 0.00 0 H +ATOM 18515 O OD1 . ASN H . 138 ? -57.549 -86.054 29.765 0.00 0 H +ATOM 18516 N ND2 . ASN H . 138 ? -56.192 -86.122 27.959 0.00 0 H +ATOM 18517 N N . SER H . 139 ? -54.174 -85.444 33.563 -3.28 0 H +ATOM 18518 C CA . SER H . 139 ? -53.010 -85.249 34.428 0.00 0 H +ATOM 18519 C C . SER H . 139 ? -52.343 -83.901 34.143 0.00 0 H +ATOM 18520 O O . SER H . 139 ? -51.134 -83.730 34.337 0.00 0 H +ATOM 18521 C CB . SER H . 139 ? -52.010 -86.403 34.298 0.00 0 H +ATOM 18522 O OG . SER H . 139 ? -50.880 -86.180 35.124 -2.55 0 H +ATOM 18523 N N . MET H . 140 ? -53.153 -82.952 33.673 0.00 0 H +ATOM 18524 C CA . MET H . 140 ? -52.718 -81.582 33.436 0.00 0 H +ATOM 18525 C C . MET H . 140 ? -53.242 -80.717 34.572 0.00 0 H +ATOM 18526 O O . MET H . 140 ? -54.411 -80.818 34.941 -2.14 0 H +ATOM 18527 C CB . MET H . 140 ? -53.267 -81.072 32.099 0.00 0 H +ATOM 18528 C CG . MET H . 140 ? -52.758 -81.813 30.867 0.00 0 H +ATOM 18529 S SD . MET H . 140 ? -51.053 -81.401 30.440 0.00 0 H +ATOM 18530 C CE . MET H . 140 ? -51.264 -79.854 29.556 0.00 0 H +ATOM 18531 N N . VAL H . 141 ? -52.382 -79.878 35.135 0.00 0 H +ATOM 18532 C CA . VAL H . 141 ? -52.801 -78.950 36.188 0.00 0 H +ATOM 18533 C C . VAL H . 141 ? -52.700 -77.496 35.720 0.00 0 H +ATOM 18534 O O . VAL H . 141 ? -51.660 -77.066 35.206 0.00 0 H +ATOM 18535 C CB . VAL H . 141 ? -52.037 -79.186 37.522 0.00 0 H +ATOM 18536 C CG1 . VAL H . 141 ? -50.548 -79.373 37.286 0.00 0 H +ATOM 18537 C CG2 . VAL H . 141 ? -52.281 -78.065 38.521 0.00 0 H +ATOM 18538 N N . THR H . 142 ? -53.793 -76.755 35.897 -1.09 0 H +ATOM 18539 C CA . THR H . 142 ? -53.835 -75.336 35.567 0.00 0 H +ATOM 18540 C C . THR H . 142 ? -53.473 -74.447 36.754 0.00 0 H +ATOM 18541 O O . THR H . 142 ? -54.135 -74.471 37.781 -2.14 0 H +ATOM 18542 C CB . THR H . 142 ? -55.221 -74.931 35.048 0.00 0 H +ATOM 18543 O OG1 . THR H . 142 ? -55.557 -75.740 33.919 0.00 0 H +ATOM 18544 C CG2 . THR H . 142 ? -55.232 -73.484 34.627 0.00 0 H +ATOM 18545 N N . LEU H . 143 ? -52.402 -73.680 36.603 0.00 0 H +ATOM 18546 C CA . LEU H . 143 ? -52.150 -72.539 37.466 0.00 0 H +ATOM 18547 C C . LEU H . 143 ? -52.567 -71.281 36.707 0.00 0 H +ATOM 18548 O O . LEU H . 143 ? -52.968 -71.345 35.544 0.00 0 H +ATOM 18549 C CB . LEU H . 143 ? -50.671 -72.435 37.845 0.00 0 H +ATOM 18550 C CG . LEU H . 143 ? -49.879 -73.655 38.306 0.00 0 H +ATOM 18551 C CD1 . LEU H . 143 ? -48.497 -73.218 38.755 0.00 0 H +ATOM 18552 C CD2 . LEU H . 143 ? -50.598 -74.395 39.423 0.00 0 H +ATOM 18553 N N . GLY H . 144 ? -52.456 -70.132 37.357 0.00 0 H +ATOM 18554 C CA . GLY H . 144 ? -52.820 -68.893 36.716 0.00 0 H +ATOM 18555 C C . GLY H . 144 ? -52.274 -67.695 37.447 0.00 0 H +ATOM 18556 O O . GLY H . 144 ? -51.721 -67.817 38.542 0.00 0 H +ATOM 18557 N N . CYS H . 145 ? -52.451 -66.531 36.830 0.00 0 H +ATOM 18558 C CA . CYS H . 145 ? -51.954 -65.277 37.369 0.00 0 H +ATOM 18559 C C . CYS H . 145 ? -52.988 -64.176 37.210 0.00 0 H +ATOM 18560 O O . CYS H . 145 ? -53.689 -64.121 36.197 0.00 0 H +ATOM 18561 C CB . CYS H . 145 ? -50.688 -64.880 36.637 0.00 0 H +ATOM 18562 S SG . CYS H . 145 ? -49.501 -64.109 37.730 0.00 0 H +ATOM 18563 N N . LEU H . 146 ? -53.073 -63.303 38.210 0.00 0 H +ATOM 18564 C CA . LEU H . 146 ? -54.012 -62.186 38.182 0.00 0 H +ATOM 18565 C C . LEU H . 146 ? -53.284 -60.850 38.248 0.00 0 H +ATOM 18566 O O . LEU H . 146 ? -52.520 -60.598 39.185 0.00 0 H +ATOM 18567 C CB . LEU H . 146 ? -55.028 -62.301 39.322 0.00 0 H +ATOM 18568 C CG . LEU H . 146 ? -56.103 -61.218 39.462 0.00 0 H +ATOM 18569 C CD1 . LEU H . 146 ? -57.034 -61.169 38.259 0.00 0 H +ATOM 18570 C CD2 . LEU H . 146 ? -56.891 -61.464 40.734 0.00 0 H +ATOM 18571 N N . VAL H . 147 ? -53.541 -60.008 37.244 0.00 0 H +ATOM 18572 C CA . VAL H . 147 ? -52.885 -58.716 37.069 0.00 0 H +ATOM 18573 C C . VAL H . 147 ? -53.969 -57.652 37.131 0.00 0 H +ATOM 18574 O O . VAL H . 147 ? -54.796 -57.552 36.221 0.00 0 H +ATOM 18575 C CB . VAL H . 147 ? -52.157 -58.670 35.704 0.00 0 H +ATOM 18576 C CG1 . VAL H . 147 ? -51.693 -57.264 35.352 0.00 0 H +ATOM 18577 C CG2 . VAL H . 147 ? -50.978 -59.620 35.703 0.00 0 H +ATOM 18578 N N . LYS H . 148 ? -54.006 -56.865 38.200 0.00 0 H +ATOM 18579 C CA . LYS H . 148 ? -55.121 -55.920 38.319 0.00 0 H +ATOM 18580 C C . LYS H . 148 ? -54.826 -54.551 38.925 0.00 0 H +ATOM 18581 O O . LYS H . 148 ? -53.923 -54.390 39.742 -1.07 0 H +ATOM 18582 C CB . LYS H . 148 ? -56.347 -56.573 38.981 0.00 0 H +ATOM 18583 C CG . LYS H . 148 ? -56.268 -56.782 40.485 0.00 0 H +ATOM 18584 C CD . LYS H . 148 ? -57.481 -57.549 41.016 0.00 0 H +ATOM 18585 C CE . LYS H . 148 ? -58.798 -56.809 40.819 0.00 0 H +ATOM 18586 N NZ . LYS H . 148 ? -58.903 -55.565 41.639 0.00 0 H +ATOM 18587 N N . GLY H . 149 ? -55.616 -53.575 38.481 0.00 0 H +ATOM 18588 C CA . GLY H . 149 ? -55.523 -52.203 38.938 0.00 0 H +ATOM 18589 C C . GLY H . 149 ? -54.455 -51.390 38.238 0.00 0 H +ATOM 18590 O O . GLY H . 149 ? -54.045 -50.341 38.750 0.00 0 H +ATOM 18591 N N . TYR H . 150 ? -54.007 -51.862 37.074 0.00 0 H +ATOM 18592 C CA . TYR H . 150 ? -52.987 -51.146 36.291 0.00 0 H +ATOM 18593 C C . TYR H . 150 ? -53.566 -50.147 35.274 0.00 0 H +ATOM 18594 O O . TYR H . 150 ? -54.759 -50.176 34.960 0.00 0 H +ATOM 18595 C CB . TYR H . 150 ? -51.992 -52.115 35.626 0.00 0 H +ATOM 18596 C CG . TYR H . 150 ? -52.519 -52.879 34.431 0.00 0 H +ATOM 18597 C CD1 . TYR H . 150 ? -52.302 -52.420 33.136 0.00 0 H +ATOM 18598 C CD2 . TYR H . 150 ? -53.223 -54.075 34.592 0.00 0 H +ATOM 18599 C CE1 . TYR H . 150 ? -52.778 -53.121 32.037 0.00 0 H +ATOM 18600 C CE2 . TYR H . 150 ? -53.706 -54.782 33.495 0.00 0 H +ATOM 18601 C CZ . TYR H . 150 ? -53.477 -54.299 32.223 0.00 0 H +ATOM 18602 O OH . TYR H . 150 ? -53.944 -54.988 31.134 0.00 0 H +ATOM 18603 N N . PHE H . 151 ? -52.700 -49.254 34.802 0.00 0 H +ATOM 18604 C CA . PHE H . 151 ? -53.015 -48.251 33.786 0.00 0 H +ATOM 18605 C C . PHE H . 151 ? -51.701 -47.619 33.354 0.00 0 H +ATOM 18606 O O . PHE H . 151 ? -50.873 -47.302 34.205 0.00 0 H +ATOM 18607 C CB . PHE H . 151 ? -53.920 -47.163 34.351 0.00 0 H +ATOM 18608 C CG . PHE H . 151 ? -54.544 -46.278 33.306 0.00 0 H +ATOM 18609 C CD1 . PHE H . 151 ? -53.877 -45.151 32.833 0.00 0 H +ATOM 18610 C CD2 . PHE H . 151 ? -55.816 -46.555 32.807 0.00 0 H +ATOM 18611 C CE1 . PHE H . 151 ? -54.466 -44.328 31.877 0.00 0 H +ATOM 18612 C CE2 . PHE H . 151 ? -56.408 -45.733 31.854 0.00 0 H +ATOM 18613 C CZ . PHE H . 151 ? -55.732 -44.619 31.390 0.00 0 H +ATOM 18614 N N . PRO H . 152 ? -51.499 -47.436 32.034 0.00 0 H +ATOM 18615 C CA . PRO H . 152 ? -52.411 -47.773 30.955 0.00 0 H +ATOM 18616 C C . PRO H . 152 ? -52.129 -49.156 30.382 0.00 0 H +ATOM 18617 O O . PRO H . 152 ? -51.345 -49.911 30.961 0.00 0 H +ATOM 18618 C CB . PRO H . 152 ? -52.110 -46.689 29.923 0.00 0 H +ATOM 18619 C CG . PRO H . 152 ? -50.644 -46.471 30.067 0.00 0 H +ATOM 18620 C CD . PRO H . 152 ? -50.289 -46.776 31.507 0.00 0 H +ATOM 18621 N N . GLU H . 153 ? -52.722 -49.422 29.218 -1.09 0 H +ATOM 18622 C CA . GLU H . 153 ? -52.946 -50.765 28.670 0.00 0 H +ATOM 18623 C C . GLU H . 153 ? -51.777 -51.755 28.446 0.00 0 H +ATOM 18624 O O . GLU H . 153 ? -51.929 -52.943 28.762 0.00 0 H +ATOM 18625 C CB . GLU H . 153 ? -53.840 -50.685 27.418 0.00 0 H +ATOM 18626 C CG . GLU H . 153 ? -54.038 -51.994 26.643 0.00 0 H +ATOM 18627 C CD . GLU H . 153 ? -54.673 -53.129 27.454 0.00 0 H +ATOM 18628 O OE1 . GLU H . 153 ? -54.819 -53.000 28.688 0.00 0 H +ATOM 18629 O OE2 . GLU H . 153 ? -55.017 -54.172 26.849 -1.21 0 H +ATOM 18630 N N . PRO H . 154 ? -50.633 -51.311 27.895 0.00 0 H +ATOM 18631 C CA . PRO H . 154 ? -49.691 -52.411 27.592 0.00 0 H +ATOM 18632 C C . PRO H . 154 ? -49.140 -53.103 28.856 0.00 0 H +ATOM 18633 O O . PRO H . 154 ? -48.795 -52.438 29.825 0.00 0 H +ATOM 18634 C CB . PRO H . 154 ? -48.589 -51.736 26.780 0.00 0 H +ATOM 18635 C CG . PRO H . 154 ? -48.669 -50.287 27.163 0.00 0 H +ATOM 18636 C CD . PRO H . 154 ? -50.055 -49.979 27.665 0.00 0 H +ATOM 18637 N N . VAL H . 155 ? -49.113 -54.436 28.829 -2.19 0 H +ATOM 18638 C CA . VAL H . 155 ? -48.649 -55.299 29.923 0.00 0 H +ATOM 18639 C C . VAL H . 155 ? -48.161 -56.633 29.339 0.00 0 H +ATOM 18640 O O . VAL H . 155 ? -48.852 -57.251 28.532 -3.35 0 H +ATOM 18641 C CB . VAL H . 155 ? -49.785 -55.544 30.944 0.00 0 H +ATOM 18642 C CG1 . VAL H . 155 ? -49.820 -56.982 31.436 0.00 0 H +ATOM 18643 C CG2 . VAL H . 155 ? -49.657 -54.590 32.115 0.00 0 H +ATOM 18644 N N . THR H . 156 ? -46.973 -57.075 29.726 0.00 0 H +ATOM 18645 C CA . THR H . 156 ? -46.463 -58.347 29.220 0.00 0 H +ATOM 18646 C C . THR H . 156 ? -46.459 -59.413 30.305 0.00 0 H +ATOM 18647 O O . THR H . 156 ? -45.819 -59.246 31.349 -1.07 0 H +ATOM 18648 C CB . THR H . 156 ? -45.046 -58.227 28.597 0.00 0 H +ATOM 18649 O OG1 . THR H . 156 ? -44.250 -57.295 29.349 -1.21 0 H +ATOM 18650 C CG2 . THR H . 156 ? -45.131 -57.767 27.151 0.00 0 H +ATOM 18651 N N . VAL H . 157 ? -47.171 -60.508 30.053 -0.42 0 H +ATOM 18652 C CA . VAL H . 157 ? -47.222 -61.621 30.995 0.00 0 H +ATOM 18653 C C . VAL H . 157 ? -46.524 -62.845 30.409 0.00 0 H +ATOM 18654 O O . VAL H . 157 ? -46.916 -63.352 29.360 -1.21 0 H +ATOM 18655 C CB . VAL H . 157 ? -48.668 -61.957 31.410 0.00 0 H +ATOM 18656 C CG1 . VAL H . 157 ? -48.694 -63.198 32.282 0.00 0 H +ATOM 18657 C CG2 . VAL H . 157 ? -49.291 -60.786 32.152 0.00 0 H +ATOM 18658 N N . THR H . 158 ? -45.499 -63.317 31.114 0.00 0 H +ATOM 18659 C CA . THR H . 158 ? -44.601 -64.361 30.625 0.00 0 H +ATOM 18660 C C . THR H . 158 ? -44.441 -65.466 31.675 0.00 0 H +ATOM 18661 O O . THR H . 158 ? -44.323 -65.182 32.870 0.00 0 H +ATOM 18662 C CB . THR H . 158 ? -43.232 -63.737 30.245 0.00 0 H +ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H +ATOM 18664 C CG2 . THR H . 158 ? -42.088 -64.668 30.526 0.00 0 H +ATOM 18665 N N . TRP H . 159 ? -44.435 -66.719 31.226 0.00 0 H +ATOM 18666 C CA . TRP H . 159 ? -44.328 -67.861 32.137 0.00 0 H +ATOM 18667 C C . TRP H . 159 ? -42.983 -68.529 32.099 0.00 0 H +ATOM 18668 O O . TRP H . 159 ? -42.617 -69.158 31.098 0.00 0 H +ATOM 18669 C CB . TRP H . 159 ? -45.428 -68.875 31.854 0.00 0 H +ATOM 18670 C CG . TRP H . 159 ? -46.798 -68.401 32.269 0.00 0 H +ATOM 18671 C CD1 . TRP H . 159 ? -47.791 -67.852 31.462 0.00 0 H +ATOM 18672 C CD2 . TRP H . 159 ? -47.373 -68.418 33.619 0.00 0 H +ATOM 18673 N NE1 . TRP H . 159 ? -48.904 -67.545 32.196 0.00 0 H +ATOM 18674 C CE2 . TRP H . 159 ? -48.721 -67.858 33.496 0.00 0 H +ATOM 18675 C CE3 . TRP H . 159 ? -46.928 -68.834 34.865 0.00 0 H +ATOM 18676 C CZ2 . TRP H . 159 ? -49.563 -67.728 34.587 0.00 0 H +ATOM 18677 C CZ3 . TRP H . 159 ? -47.788 -68.698 35.957 0.00 0 H +ATOM 18678 C CH2 . TRP H . 159 ? -49.072 -68.155 35.820 0.00 0 H +ATOM 18679 N N . ASN H . 160 ? -42.257 -68.415 33.214 0.00 0 H +ATOM 18680 C CA . ASN H . 160 ? -40.876 -68.911 33.348 0.00 0 H +ATOM 18681 C C . ASN H . 160 ? -39.920 -68.208 32.381 0.00 0 H +ATOM 18682 O O . ASN H . 160 ? -39.200 -68.851 31.615 -2.14 0 H +ATOM 18683 C CB . ASN H . 160 ? -40.800 -70.444 33.200 0.00 0 H +ATOM 18684 C CG . ASN H . 160 ? -41.259 -71.185 34.447 0.00 0 H +ATOM 18685 O OD1 . ASN H . 160 ? -40.903 -70.822 35.575 0.00 0 H +ATOM 18686 N ND2 . ASN H . 160 ? -42.043 -72.242 34.247 -1.26 0 H +ATOM 18687 N N . SER H . 161 ? -39.954 -66.878 32.418 0.00 0 H +ATOM 18688 C CA . SER H . 161 ? -39.085 -66.003 31.616 0.00 0 H +ATOM 18689 C C . SER H . 161 ? -39.113 -66.221 30.090 0.00 0 H +ATOM 18690 O O . SER H . 161 ? -38.416 -65.532 29.340 0.00 0 H +ATOM 18691 C CB . SER H . 161 ? -37.664 -66.001 32.184 0.00 0 H +ATOM 18692 O OG . SER H . 161 ? -37.698 -65.638 33.558 0.00 0 H +ATOM 18693 N N . GLY H . 162 ? -39.962 -67.150 29.650 0.00 0 H +ATOM 18694 C CA . GLY H . 162 ? -40.106 -67.515 28.240 0.00 0 H +ATOM 18695 C C . GLY H . 162 ? -40.032 -69.021 28.042 0.00 0 H +ATOM 18696 O O . GLY H . 162 ? -40.477 -69.547 27.016 -0.81 0 H +ATOM 18697 N N . SER H . 163 ? -39.497 -69.709 29.053 0.00 0 H +ATOM 18698 C CA . SER H . 163 ? -39.135 -71.130 28.974 0.00 0 H +ATOM 18699 C C . SER H . 163 ? -40.329 -72.088 28.953 0.00 0 H +ATOM 18700 O O . SER H . 163 ? -40.151 -73.304 29.004 0.00 0 H +ATOM 18701 C CB . SER H . 163 ? -38.190 -71.502 30.131 0.00 0 H +ATOM 18702 O OG . SER H . 163 ? -37.187 -70.519 30.343 0.00 0 H +ATOM 18703 N N . LEU H . 164 ? -41.536 -71.533 28.876 0.00 0 H +ATOM 18704 C CA . LEU H . 164 ? -42.780 -72.303 28.898 0.00 0 H +ATOM 18705 C C . LEU H . 164 ? -43.858 -71.442 28.257 0.00 0 H +ATOM 18706 O O . LEU H . 164 ? -44.196 -70.373 28.776 -1.07 0 H +ATOM 18707 C CB . LEU H . 164 ? -43.141 -72.662 30.344 0.00 0 H +ATOM 18708 C CG . LEU H . 164 ? -44.540 -73.110 30.772 0.00 0 H +ATOM 18709 C CD1 . LEU H . 164 ? -44.863 -74.542 30.366 0.00 0 H +ATOM 18710 C CD2 . LEU H . 164 ? -44.635 -72.950 32.279 0.00 0 H +ATOM 18711 N N . SER H . 165 ? -44.385 -71.888 27.122 -0.42 0 H +ATOM 18712 C CA . SER H . 165 ? -45.207 -71.003 26.292 0.00 0 H +ATOM 18713 C C . SER H . 165 ? -46.400 -71.661 25.605 0.00 0 H +ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H +ATOM 18715 C CB . SER H . 165 ? -44.337 -70.268 25.265 0.00 0 H +ATOM 18716 O OG . SER H . 165 ? -43.359 -71.131 24.714 0.00 0 H +ATOM 18717 N N . SER H . 166 ? -46.346 -72.980 25.434 0.00 0 H +ATOM 18718 C CA . SER H . 166 ? -47.517 -73.735 24.981 0.00 0 H +ATOM 18719 C C . SER H . 166 ? -48.451 -73.964 26.175 0.00 0 H +ATOM 18720 O O . SER H . 166 ? -47.993 -74.129 27.312 0.00 0 H +ATOM 18721 C CB . SER H . 166 ? -47.112 -75.061 24.324 0.00 0 H +ATOM 18722 O OG . SER H . 166 ? -46.472 -75.922 25.251 0.00 0 H +ATOM 18723 N N . GLY H . 167 ? -49.755 -73.956 25.910 -3.28 0 H +ATOM 18724 C CA . GLY H . 167 ? -50.763 -74.044 26.966 0.00 0 H +ATOM 18725 C C . GLY H . 167 ? -50.829 -72.786 27.822 0.00 0 H +ATOM 18726 O O . GLY H . 167 ? -50.900 -72.862 29.052 -2.14 0 H +ATOM 18727 N N . VAL H . 168 ? -50.792 -71.627 27.171 0.00 0 H +ATOM 18728 C CA . VAL H . 168 ? -50.907 -70.350 27.857 0.00 0 H +ATOM 18729 C C . VAL H . 168 ? -52.121 -69.619 27.284 0.00 0 H +ATOM 18730 O O . VAL H . 168 ? -52.340 -69.624 26.068 0.00 0 H +ATOM 18731 C CB . VAL H . 168 ? -49.615 -69.504 27.714 0.00 0 H +ATOM 18732 C CG1 . VAL H . 168 ? -49.763 -68.146 28.385 0.00 0 H +ATOM 18733 C CG2 . VAL H . 168 ? -48.420 -70.232 28.312 0.00 0 H +ATOM 18734 N N . HIS H . 169 ? -52.924 -69.029 28.165 0.00 0 H +ATOM 18735 C CA . HIS H . 169 ? -54.020 -68.161 27.754 0.00 0 H +ATOM 18736 C C . HIS H . 169 ? -53.971 -66.880 28.539 0.00 0 H +ATOM 18737 O O . HIS H . 169 ? -54.374 -66.839 29.701 0.00 0 H +ATOM 18738 C CB . HIS H . 169 ? -55.362 -68.842 27.970 0.00 0 H +ATOM 18739 C CG . HIS H . 169 ? -55.723 -69.856 26.913 0.00 0 H +ATOM 18740 N ND1 . HIS H . 169 ? -55.757 -71.177 27.163 -3.28 0 H +ATOM 18741 C CD2 . HIS H . 169 ? -56.105 -69.697 25.581 0.00 0 H +ATOM 18742 C CE1 . HIS H . 169 ? -56.136 -71.834 26.051 0.00 0 H +ATOM 18743 N NE2 . HIS H . 169 ? -56.352 -70.926 25.084 -5.47 0 H +ATOM 18744 N N . THR H . 170 ? -53.454 -65.827 27.912 -0.42 0 H +ATOM 18745 C CA . THR H . 170 ? -53.423 -64.493 28.498 0.00 0 H +ATOM 18746 C C . THR H . 170 ? -54.586 -63.686 27.935 0.00 0 H +ATOM 18747 O O . THR H . 170 ? -54.637 -63.403 26.737 0.00 0 H +ATOM 18748 C CB . THR H . 170 ? -52.099 -63.789 28.173 0.00 0 H +ATOM 18749 O OG1 . THR H . 170 ? -51.014 -64.548 28.718 0.00 0 H +ATOM 18750 C CG2 . THR H . 170 ? -52.076 -62.389 28.743 0.00 0 H +ATOM 18751 N N . PHE H . 171 ? -55.521 -63.318 28.799 0.00 0 H +ATOM 18752 C CA . PHE H . 171 ? -56.781 -62.744 28.347 0.00 0 H +ATOM 18753 C C . PHE H . 171 ? -56.667 -61.252 28.076 0.00 0 H +ATOM 18754 O O . PHE H . 171 ? -55.793 -60.595 28.630 -2.28 0 H +ATOM 18755 C CB . PHE H . 171 ? -57.901 -63.086 29.335 0.00 0 H +ATOM 18756 C CG . PHE H . 171 ? -58.228 -64.553 29.363 0.00 0 H +ATOM 18757 C CD1 . PHE H . 171 ? -57.546 -65.415 30.206 0.00 0 H +ATOM 18758 C CD2 . PHE H . 171 ? -59.181 -65.079 28.502 0.00 0 H +ATOM 18759 C CE1 . PHE H . 171 ? -57.818 -66.771 30.212 0.00 0 H +ATOM 18760 C CE2 . PHE H . 171 ? -59.462 -66.430 28.503 0.00 0 H +ATOM 18761 C CZ . PHE H . 171 ? -58.778 -67.278 29.363 0.00 0 H +ATOM 18762 N N . PRO H . 172 ? -57.510 -60.719 27.175 0.00 0 H +ATOM 18763 C CA . PRO H . 172 ? -57.509 -59.276 26.988 0.00 0 H +ATOM 18764 C C . PRO H . 172 ? -57.874 -58.583 28.291 0.00 0 H +ATOM 18765 O O . PRO H . 172 ? -58.633 -59.134 29.091 -1.07 0 H +ATOM 18766 C CB . PRO H . 172 ? -58.636 -59.057 25.976 0.00 0 H +ATOM 18767 C CG . PRO H . 172 ? -58.727 -60.333 25.221 0.00 0 H +ATOM 18768 C CD . PRO H . 172 ? -58.406 -61.402 26.221 0.00 0 H +ATOM 18769 N N . ALA H . 173 ? -57.335 -57.388 28.501 -1.09 0 H +ATOM 18770 C CA . ALA H . 173 ? -57.716 -56.568 29.637 0.00 0 H +ATOM 18771 C C . ALA H . 173 ? -59.174 -56.115 29.559 0.00 0 H +ATOM 18772 O O . ALA H . 173 ? -59.775 -56.055 28.477 -0.14 0 H +ATOM 18773 C CB . ALA H . 173 ? -56.808 -55.365 29.738 0.00 0 H +ATOM 18774 N N . VAL H . 174 ? -59.735 -55.820 30.729 0.00 0 H +ATOM 18775 C CA . VAL H . 174 ? -61.057 -55.220 30.856 0.00 0 H +ATOM 18776 C C . VAL H . 174 ? -60.987 -54.061 31.853 0.00 0 H +ATOM 18777 O O . VAL H . 174 ? -60.126 -54.050 32.745 0.00 0 H +ATOM 18778 C CB . VAL H . 174 ? -62.104 -56.267 31.288 0.00 0 H +ATOM 18779 C CG1 . VAL H . 174 ? -63.445 -55.619 31.628 0.00 0 H +ATOM 18780 C CG2 . VAL H . 174 ? -62.287 -57.305 30.188 0.00 0 H +ATOM 18781 N N . LEU H . 175 ? -61.892 -53.094 31.684 0.00 0 H +ATOM 18782 C CA . LEU H . 175 ? -61.974 -51.906 32.536 0.00 0 H +ATOM 18783 C C . LEU H . 175 ? -62.708 -52.169 33.856 0.00 0 H +ATOM 18784 O O . LEU H . 175 ? -63.936 -52.203 33.882 0.00 0 H +ATOM 18785 C CB . LEU H . 175 ? -62.664 -50.785 31.762 0.00 0 H +ATOM 18786 C CG . LEU H . 175 ? -62.001 -49.408 31.795 0.00 0 H +ATOM 18787 C CD1 . LEU H . 175 ? -60.484 -49.501 31.801 0.00 0 H +ATOM 18788 C CD2 . LEU H . 175 ? -62.469 -48.601 30.594 0.00 0 H +ATOM 18789 N N . GLN H . 176 ? -61.961 -52.347 34.947 0.00 0 H +ATOM 18790 C CA . GLN H . 176 ? -62.577 -52.801 36.206 0.00 0 H +ATOM 18791 C C . GLN H . 176 ? -63.177 -51.676 37.044 0.00 0 H +ATOM 18792 O O . GLN H . 176 ? -64.396 -51.488 37.035 0.00 0 H +ATOM 18793 C CB . GLN H . 176 ? -61.644 -53.703 37.041 0.00 0 H +ATOM 18794 C CG . GLN H . 176 ? -62.371 -54.451 38.162 0.00 0 H +ATOM 18795 C CD . GLN H . 176 ? -61.608 -55.650 38.713 0.00 0 H +ATOM 18796 O OE1 . GLN H . 176 ? -60.425 -55.835 38.443 0.00 0 H +ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H +ATOM 18798 N N . SER H . 177 ? -62.338 -50.947 37.778 0.00 0 H +ATOM 18799 C CA . SER H . 177 ? -62.782 -49.708 38.403 0.00 0 H +ATOM 18800 C C . SER H . 177 ? -62.696 -48.641 37.315 0.00 0 H +ATOM 18801 O O . SER H . 177 ? -63.599 -48.520 36.485 -2.55 0 H +ATOM 18802 C CB . SER H . 177 ? -61.917 -49.362 39.617 0.00 0 H +ATOM 18803 O OG . SER H . 177 ? -60.535 -49.441 39.307 -4.29 0 H +ATOM 18804 N N . ASP H . 178 ? -61.608 -47.880 37.317 -2.19 0 H +ATOM 18805 C CA . ASP H . 178 ? -61.209 -47.119 36.150 0.00 0 H +ATOM 18806 C C . ASP H . 178 ? -59.755 -47.473 35.871 0.00 0 H +ATOM 18807 O O . ASP H . 178 ? -58.958 -46.626 35.479 -1.07 0 H +ATOM 18808 C CB . ASP H . 178 ? -61.412 -45.623 36.378 0.00 0 H +ATOM 18809 C CG . ASP H . 178 ? -62.844 -45.287 36.768 0.00 0 H +ATOM 18810 O OD1 . ASP H . 178 ? -63.775 -45.737 36.064 0.00 0 H +ATOM 18811 O OD2 . ASP H . 178 ? -63.042 -44.578 37.781 -0.81 0 H +ATOM 18812 N N . LEU H . 179 ? -59.433 -48.750 36.096 0.00 0 H +ATOM 18813 C CA . LEU H . 179 ? -58.120 -49.325 35.816 0.00 0 H +ATOM 18814 C C . LEU H . 179 ? -58.304 -50.622 35.037 0.00 0 H +ATOM 18815 O O . LEU H . 179 ? -59.431 -51.031 34.766 0.00 0 H +ATOM 18816 C CB . LEU H . 179 ? -57.368 -49.615 37.114 0.00 0 H +ATOM 18817 C CG . LEU H . 179 ? -57.325 -48.551 38.214 0.00 0 H +ATOM 18818 C CD1 . LEU H . 179 ? -57.181 -49.206 39.577 0.00 0 H +ATOM 18819 C CD2 . LEU H . 179 ? -56.215 -47.547 37.968 0.00 0 H +ATOM 18820 N N . TYR H . 180 ? -57.194 -51.272 34.699 0.00 0 H +ATOM 18821 C CA . TYR H . 180 ? -57.210 -52.486 33.876 0.00 0 H +ATOM 18822 C C . TYR H . 180 ? -56.984 -53.785 34.658 0.00 0 H +ATOM 18823 O O . TYR H . 180 ? -56.265 -53.806 35.665 0.00 0 H +ATOM 18824 C CB . TYR H . 180 ? -56.173 -52.378 32.753 0.00 0 H +ATOM 18825 C CG . TYR H . 180 ? -56.505 -51.360 31.677 0.00 0 H +ATOM 18826 C CD1 . TYR H . 180 ? -57.699 -51.440 30.948 0.00 0 H +ATOM 18827 C CD2 . TYR H . 180 ? -55.617 -50.333 31.366 0.00 0 H +ATOM 18828 C CE1 . TYR H . 180 ? -58.000 -50.519 29.959 0.00 0 H +ATOM 18829 C CE2 . TYR H . 180 ? -55.914 -49.406 30.377 0.00 0 H +ATOM 18830 C CZ . TYR H . 180 ? -57.105 -49.505 29.681 0.00 0 H +ATOM 18831 O OH . TYR H . 180 ? -57.398 -48.591 28.700 -1.62 0 H +ATOM 18832 N N . THR H . 181 ? -57.594 -54.866 34.167 0.00 0 H +ATOM 18833 C CA . THR H . 181 ? -57.477 -56.202 34.773 0.00 0 H +ATOM 18834 C C . THR H . 181 ? -57.342 -57.286 33.707 0.00 0 H +ATOM 18835 O O . THR H . 181 ? -58.046 -57.274 32.705 -1.07 0 H +ATOM 18836 C CB . THR H . 181 ? -58.697 -56.500 35.672 0.00 0 H +ATOM 18837 O OG1 . THR H . 181 ? -58.748 -55.525 36.716 0.00 0 H +ATOM 18838 C CG2 . THR H . 181 ? -58.630 -57.898 36.291 0.00 0 H +ATOM 18839 N N . LEU H . 182 ? -56.424 -58.214 33.923 0.00 0 H +ATOM 18840 C CA . LEU H . 182 ? -56.326 -59.403 33.084 0.00 0 H +ATOM 18841 C C . LEU H . 182 ? -55.770 -60.572 33.883 0.00 0 H +ATOM 18842 O O . LEU H . 182 ? -55.048 -60.395 34.874 0.00 0 H +ATOM 18843 C CB . LEU H . 182 ? -55.467 -59.155 31.822 0.00 0 H +ATOM 18844 C CG . LEU H . 182 ? -53.924 -59.062 31.868 0.00 0 H +ATOM 18845 C CD1 . LEU H . 182 ? -53.262 -60.419 31.978 0.00 0 H +ATOM 18846 C CD2 . LEU H . 182 ? -53.381 -58.360 30.636 0.00 0 H +ATOM 18847 N N . SER H . 183 ? -56.097 -61.768 33.425 -1.09 0 H +ATOM 18848 C CA . SER H . 183 ? -55.530 -62.966 33.996 0.00 0 H +ATOM 18849 C C . SER H . 183 ? -54.885 -63.829 32.911 0.00 0 H +ATOM 18850 O O . SER H . 183 ? -55.290 -63.794 31.741 0.00 0 H +ATOM 18851 C CB . SER H . 183 ? -56.604 -63.742 34.762 0.00 0 H +ATOM 18852 O OG . SER H . 183 ? -57.829 -63.770 34.045 -4.29 0 H +ATOM 18853 N N . SER H . 184 ? -53.868 -64.590 33.307 0.00 0 H +ATOM 18854 C CA . SER H . 184 ? -53.184 -65.490 32.394 0.00 0 H +ATOM 18855 C C . SER H . 184 ? -53.095 -66.878 32.998 0.00 0 H +ATOM 18856 O O . SER H . 184 ? -52.547 -67.056 34.083 0.00 0 H +ATOM 18857 C CB . SER H . 184 ? -51.792 -64.967 32.056 0.00 0 H +ATOM 18858 O OG . SER H . 184 ? -51.185 -65.774 31.063 0.00 0 H +ATOM 18859 N N . SER H . 185 ? -53.653 -67.854 32.291 0.00 0 H +ATOM 18860 C CA . SER H . 185 ? -53.609 -69.237 32.723 0.00 0 H +ATOM 18861 C C . SER H . 185 ? -52.531 -69.998 31.974 0.00 0 H +ATOM 18862 O O . SER H . 185 ? -52.106 -69.597 30.883 0.00 0 H +ATOM 18863 C CB . SER H . 185 ? -54.953 -69.912 32.480 0.00 0 H +ATOM 18864 O OG . SER H . 185 ? -55.222 -70.014 31.093 0.00 0 H +ATOM 18865 N N . VAL H . 186 ? -52.111 -71.108 32.570 0.00 0 H +ATOM 18866 C CA . VAL H . 186 ? -51.123 -71.995 31.987 0.00 0 H +ATOM 18867 C C . VAL H . 186 ? -51.316 -73.391 32.565 0.00 0 H +ATOM 18868 O O . VAL H . 186 ? -51.391 -73.561 33.783 0.00 0 H +ATOM 18869 C CB . VAL H . 186 ? -49.680 -71.488 32.221 0.00 0 H +ATOM 18870 C CG1 . VAL H . 186 ? -49.343 -71.400 33.702 0.00 0 H +ATOM 18871 C CG2 . VAL H . 186 ? -48.683 -72.373 31.498 0.00 0 H +ATOM 18872 N N . THR H . 187 ? -51.411 -74.382 31.685 0.00 0 H +ATOM 18873 C CA . THR H . 187 ? -51.560 -75.766 32.110 0.00 0 H +ATOM 18874 C C . THR H . 187 ? -50.254 -76.548 31.892 0.00 0 H +ATOM 18875 O O . THR H . 187 ? -49.807 -76.725 30.760 -2.14 0 H +ATOM 18876 C CB . THR H . 187 ? -52.733 -76.465 31.383 0.00 0 H +ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H +ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H +ATOM 18879 N N . VAL H . 188 ? -49.638 -76.992 32.982 0.00 0 H +ATOM 18880 C CA . VAL H . 188 ? -48.479 -77.887 32.904 0.00 0 H +ATOM 18881 C C . VAL H . 188 ? -48.910 -79.287 33.341 0.00 0 H +ATOM 18882 O O . VAL H . 188 ? -49.870 -79.411 34.100 0.00 0 H +ATOM 18883 C CB . VAL H . 188 ? -47.284 -77.392 33.761 0.00 0 H +ATOM 18884 C CG1 . VAL H . 188 ? -46.773 -76.056 33.248 0.00 0 H +ATOM 18885 C CG2 . VAL H . 188 ? -47.651 -77.295 35.238 0.00 0 H +ATOM 18886 N N . PRO H . 189 ? -48.231 -80.348 32.848 0.00 0 H +ATOM 18887 C CA . PRO H . 189 ? -48.551 -81.690 33.350 0.00 0 H +ATOM 18888 C C . PRO H . 189 ? -48.291 -81.810 34.859 0.00 0 H +ATOM 18889 O O . PRO H . 189 ? -47.344 -81.202 35.375 0.00 0 H +ATOM 18890 C CB . PRO H . 189 ? -47.603 -82.598 32.558 0.00 0 H +ATOM 18891 C CG . PRO H . 189 ? -47.343 -81.849 31.300 0.00 0 H +ATOM 18892 C CD . PRO H . 189 ? -47.291 -80.405 31.713 0.00 0 H +ATOM 18893 N N . SER H . 190 ? -49.136 -82.590 35.539 0.00 0 H +ATOM 18894 C CA . SER H . 190 ? -49.149 -82.701 37.004 0.00 0 H +ATOM 18895 C C . SER H . 190 ? -47.801 -83.066 37.607 0.00 0 H +ATOM 18896 O O . SER H . 190 ? -47.486 -82.674 38.725 -2.55 0 H +ATOM 18897 C CB . SER H . 190 ? -50.200 -83.717 37.448 0.00 0 H +ATOM 18898 O OG . SER H . 190 ? -51.490 -83.333 37.012 -2.14 0 H +ATOM 18899 N N . SER H . 191 ? -47.014 -83.821 36.852 0.00 0 H +ATOM 18900 C CA . SER H . 191 ? -45.679 -84.236 37.265 0.00 0 H +ATOM 18901 C C . SER H . 191 ? -44.770 -83.039 37.560 0.00 0 H +ATOM 18902 O O . SER H . 191 ? -44.028 -83.041 38.547 0.00 0 H +ATOM 18903 C CB . SER H . 191 ? -45.053 -85.111 36.173 0.00 0 H +ATOM 18904 O OG . SER H . 191 ? -46.009 -86.002 35.615 0.00 0 H +ATOM 18905 N N . THR H . 192 ? -44.867 -82.015 36.709 0.00 0 H +ATOM 18906 C CA . THR H . 192 ? -43.937 -80.877 36.683 0.00 0 H +ATOM 18907 C C . THR H . 192 ? -44.031 -79.912 37.870 0.00 0 H +ATOM 18908 O O . THR H . 192 ? -43.070 -79.191 38.163 0.00 0 H +ATOM 18909 C CB . THR H . 192 ? -44.082 -80.073 35.368 0.00 0 H +ATOM 18910 O OG1 . THR H . 192 ? -45.466 -79.815 35.104 0.00 0 H +ATOM 18911 C CG2 . THR H . 192 ? -43.492 -80.850 34.196 0.00 0 H +ATOM 18912 N N . TRP H . 193 ? -45.180 -79.917 38.546 0.00 0 H +ATOM 18913 C CA . TRP H . 193 ? -45.483 -78.955 39.615 0.00 0 H +ATOM 18914 C C . TRP H . 193 ? -46.146 -79.639 40.788 0.00 0 H +ATOM 18915 O O . TRP H . 193 ? -46.971 -80.531 40.586 -2.14 0 H +ATOM 18916 C CB . TRP H . 193 ? -46.371 -77.831 39.060 0.00 0 H +ATOM 18917 C CG . TRP H . 193 ? -46.735 -76.756 40.061 0.00 0 H +ATOM 18918 C CD1 . TRP H . 193 ? -45.989 -75.634 40.419 0.00 0 H +ATOM 18919 C CD2 . TRP H . 193 ? -47.958 -76.676 40.871 0.00 0 H +ATOM 18920 N NE1 . TRP H . 193 ? -46.643 -74.896 41.371 0.00 0 H +ATOM 18921 C CE2 . TRP H . 193 ? -47.830 -75.461 41.685 0.00 0 H +ATOM 18922 C CE3 . TRP H . 193 ? -49.098 -77.464 41.005 0.00 0 H +ATOM 18923 C CZ2 . TRP H . 193 ? -48.814 -75.072 42.584 0.00 0 H +ATOM 18924 C CZ3 . TRP H . 193 ? -50.083 -77.062 41.915 0.00 0 H +ATOM 18925 C CH2 . TRP H . 193 ? -49.944 -75.896 42.684 0.00 0 H +ATOM 18926 N N . PRO H . 194 ? -45.824 -79.222 42.033 0.00 0 H +ATOM 18927 C CA . PRO H . 194 ? -44.938 -78.129 42.446 0.00 0 H +ATOM 18928 C C . PRO H . 194 ? -43.476 -78.517 42.585 0.00 0 H +ATOM 18929 O O . PRO H . 194 ? -42.717 -77.816 43.261 -0.14 0 H +ATOM 18930 C CB . PRO H . 194 ? -45.501 -77.722 43.805 0.00 0 H +ATOM 18931 C CG . PRO H . 194 ? -46.078 -78.977 44.353 0.00 0 H +ATOM 18932 C CD . PRO H . 194 ? -46.540 -79.802 43.185 0.00 0 H +ATOM 18933 N N . SER H . 195 ? -43.090 -79.621 41.950 -1.09 0 H +ATOM 18934 C CA . SER H . 195 ? -41.693 -80.053 41.910 0.00 0 H +ATOM 18935 C C . SER H . 195 ? -40.764 -78.980 41.312 0.00 0 H +ATOM 18936 O O . SER H . 195 ? -39.823 -78.531 41.971 -2.28 0 H +ATOM 18937 C CB . SER H . 195 ? -41.571 -81.384 41.158 0.00 0 H +ATOM 18938 O OG . SER H . 195 ? -42.597 -81.520 40.191 -1.07 0 H +ATOM 18939 N N . GLU H . 196 ? -41.048 -78.563 40.079 0.00 0 H +ATOM 18940 C CA . GLU H . 196 ? -40.281 -77.505 39.413 0.00 0 H +ATOM 18941 C C . GLU H . 196 ? -40.962 -76.141 39.573 0.00 0 H +ATOM 18942 O O . GLU H . 196 ? -42.182 -76.064 39.750 -2.14 0 H +ATOM 18943 C CB . GLU H . 196 ? -40.085 -77.831 37.927 0.00 0 H +ATOM 18944 C CG . GLU H . 196 ? -39.266 -79.086 37.649 0.00 0 H +ATOM 18945 C CD . GLU H . 196 ? -39.319 -79.517 36.192 0.00 0 H +ATOM 18946 O OE1 . GLU H . 196 ? -39.770 -78.723 35.338 0.00 0 H +ATOM 18947 O OE2 . GLU H . 196 ? -38.908 -80.658 35.895 0.00 0 H +ATOM 18948 N N . THR H . 197 ? -40.168 -75.075 39.493 -1.51 0 H +ATOM 18949 C CA . THR H . 197 ? -40.650 -73.716 39.733 0.00 0 H +ATOM 18950 C C . THR H . 197 ? -41.474 -73.165 38.571 0.00 0 H +ATOM 18951 O O . THR H . 197 ? -40.961 -73.010 37.460 -2.28 0 H +ATOM 18952 C CB . THR H . 197 ? -39.483 -72.743 39.989 0.00 0 H +ATOM 18953 O OG1 . THR H . 197 ? -38.459 -73.393 40.750 -0.81 0 H +ATOM 18954 C CG2 . THR H . 197 ? -39.969 -71.509 40.740 0.00 0 H +ATOM 18955 N N . VAL H . 198 ? -42.744 -72.859 38.840 0.00 0 H +ATOM 18956 C CA . VAL H . 198 ? -43.624 -72.199 37.864 0.00 0 H +ATOM 18957 C C . VAL H . 198 ? -43.876 -70.748 38.265 0.00 0 H +ATOM 18958 O O . VAL H . 198 ? -44.564 -70.477 39.251 0.00 0 H +ATOM 18959 C CB . VAL H . 198 ? -44.972 -72.923 37.704 0.00 0 H +ATOM 18960 C CG1 . VAL H . 198 ? -45.789 -72.268 36.600 0.00 0 H +ATOM 18961 C CG2 . VAL H . 198 ? -44.753 -74.394 37.400 0.00 0 H +ATOM 18962 N N . THR H . 199 ? -43.324 -69.823 37.484 0.00 0 H +ATOM 18963 C CA . THR H . 199 ? -43.342 -68.407 37.837 0.00 0 H +ATOM 18964 C C . THR H . 199 ? -44.047 -67.531 36.792 0.00 0 H +ATOM 18965 O O . THR H . 199 ? -43.945 -67.757 35.582 0.00 0 H +ATOM 18966 C CB . THR H . 199 ? -41.912 -67.886 38.121 0.00 0 H +ATOM 18967 O OG1 . THR H . 199 ? -41.221 -68.815 38.968 0.00 0 H +ATOM 18968 C CG2 . THR H . 199 ? -41.945 -66.513 38.804 0.00 0 H +ATOM 18969 N N . CYS H . 200 ? -44.759 -66.526 37.288 0.00 0 H +ATOM 18970 C CA . CYS H . 200 ? -45.507 -65.601 36.459 0.00 0 H +ATOM 18971 C C . CYS H . 200 ? -44.769 -64.260 36.374 0.00 0 H +ATOM 18972 O O . CYS H . 200 ? -44.569 -63.604 37.397 0.00 0 H +ATOM 18973 C CB . CYS H . 200 ? -46.896 -65.432 37.072 0.00 0 H +ATOM 18974 S SG . CYS H . 200 ? -47.841 -63.976 36.580 0.00 0 H +ATOM 18975 N N . ASN H . 201 ? -44.366 -63.866 35.160 0.00 0 H +ATOM 18976 C CA . ASN H . 201 ? -43.588 -62.637 34.931 0.00 0 H +ATOM 18977 C C . ASN H . 201 ? -44.413 -61.521 34.337 0.00 0 H +ATOM 18978 O O . ASN H . 201 ? -44.778 -61.563 33.166 -1.07 0 H +ATOM 18979 C CB . ASN H . 201 ? -42.411 -62.896 33.991 0.00 0 H +ATOM 18980 C CG . ASN H . 201 ? -41.460 -63.943 34.513 0.00 0 H +ATOM 18981 O OD1 . ASN H . 201 ? -41.037 -64.825 33.771 -1.07 0 H +ATOM 18982 N ND2 . ASN H . 201 ? -41.115 -63.855 35.792 -1.09 0 H +ATOM 18983 N N . VAL H . 202 ? -44.684 -60.510 35.144 0.00 0 H +ATOM 18984 C CA . VAL H . 202 ? -45.481 -59.375 34.707 0.00 0 H +ATOM 18985 C C . VAL H . 202 ? -44.586 -58.170 34.548 0.00 0 H +ATOM 18986 O O . VAL H . 202 ? -43.776 -57.868 35.435 -1.07 0 H +ATOM 18987 C CB . VAL H . 202 ? -46.568 -59.022 35.730 0.00 0 H +ATOM 18988 C CG1 . VAL H . 202 ? -47.521 -57.988 35.161 0.00 0 H +ATOM 18989 C CG2 . VAL H . 202 ? -47.326 -60.269 36.129 0.00 0 H +ATOM 18990 N N . ALA H . 203 ? -44.731 -57.485 33.420 0.00 0 H +ATOM 18991 C CA . ALA H . 203 ? -44.019 -56.239 33.201 0.00 0 H +ATOM 18992 C C . ALA H . 203 ? -45.007 -55.155 32.804 0.00 0 H +ATOM 18993 O O . ALA H . 203 ? -45.940 -55.414 32.038 0.00 0 H +ATOM 18994 C CB . ALA H . 203 ? -42.953 -56.422 32.137 0.00 0 H +ATOM 18995 N N . HIS H . 204 ? -44.817 -53.955 33.352 0.00 0 H +ATOM 18996 C CA . HIS H . 204 ? -45.615 -52.784 32.980 0.00 0 H +ATOM 18997 C C . HIS H . 204 ? -44.697 -51.661 32.575 0.00 0 H +ATOM 18998 O O . HIS H . 204 ? -44.219 -50.898 33.429 0.00 0 H +ATOM 18999 C CB . HIS H . 204 ? -46.531 -52.364 34.123 0.00 0 H +ATOM 19000 C CG . HIS H . 204 ? -47.589 -51.355 33.726 0.00 0 H +ATOM 19001 N ND1 . HIS H . 204 ? -47.857 -50.263 34.463 0.00 0 H +ATOM 19002 C CD2 . HIS H . 204 ? -48.452 -51.309 32.628 0.00 0 H +ATOM 19003 C CE1 . HIS H . 204 ? -48.844 -49.553 33.874 0.00 0 H +ATOM 19004 N NE2 . HIS H . 204 ? -49.205 -50.192 32.748 0.00 0 H +ATOM 19005 N N . PRO H . 205 ? -44.429 -51.544 31.256 0.00 0 H +ATOM 19006 C CA . PRO H . 205 ? -43.407 -50.624 30.749 0.00 0 H +ATOM 19007 C C . PRO H . 205 ? -43.682 -49.183 31.166 0.00 0 H +ATOM 19008 O O . PRO H . 205 ? -42.746 -48.444 31.483 -1.21 0 H +ATOM 19009 C CB . PRO H . 205 ? -43.522 -50.771 29.224 0.00 0 H +ATOM 19010 C CG . PRO H . 205 ? -44.234 -52.062 29.003 0.00 0 H +ATOM 19011 C CD . PRO H . 205 ? -45.175 -52.187 30.159 0.00 0 H +ATOM 19012 N N . ALA H . 206 ? -44.962 -48.812 31.184 0.00 0 H +ATOM 19013 C CA . ALA H . 206 ? -45.384 -47.452 31.504 0.00 0 H +ATOM 19014 C C . ALA H . 206 ? -45.034 -47.029 32.938 0.00 0 H +ATOM 19015 O O . ALA H . 206 ? -44.718 -45.864 33.181 0.00 0 H +ATOM 19016 C CB . ALA H . 206 ? -46.873 -47.283 31.231 0.00 0 H +ATOM 19017 N N . SER H . 207 ? -45.086 -47.971 33.877 0.00 0 H +ATOM 19018 C CA . SER H . 207 ? -44.717 -47.691 35.272 0.00 0 H +ATOM 19019 C C . SER H . 207 ? -43.330 -48.233 35.618 0.00 0 H +ATOM 19020 O O . SER H . 207 ? -42.945 -48.264 36.789 0.00 0 H +ATOM 19021 C CB . SER H . 207 ? -45.780 -48.212 36.258 0.00 0 H +ATOM 19022 O OG . SER H . 207 ? -45.886 -49.629 36.246 0.00 0 H +ATOM 19023 N N . SER H . 208 ? -42.587 -48.644 34.588 0.00 0 H +ATOM 19024 C CA . SER H . 208 ? -41.227 -49.171 34.744 0.00 0 H +ATOM 19025 C C . SER H . 208 ? -41.172 -50.181 35.884 0.00 0 H +ATOM 19026 O O . SER H . 208 ? -40.433 -49.995 36.856 0.00 0 H +ATOM 19027 C CB . SER H . 208 ? -40.216 -48.038 34.988 0.00 0 H +ATOM 19028 O OG . SER H . 208 ? -40.347 -46.997 34.035 -0.54 0 H +ATOM 19029 N N . THR H . 209 ? -41.979 -51.233 35.769 0.00 0 H +ATOM 19030 C CA . THR H . 209 ? -42.084 -52.250 36.811 0.00 0 H +ATOM 19031 C C . THR H . 209 ? -42.053 -53.660 36.242 0.00 0 H +ATOM 19032 O O . THR H . 209 ? -42.773 -53.983 35.294 0.00 0 H +ATOM 19033 C CB . THR H . 209 ? -43.368 -52.094 37.650 0.00 0 H +ATOM 19034 O OG1 . THR H . 209 ? -44.468 -51.791 36.785 0.00 0 H +ATOM 19035 C CG2 . THR H . 209 ? -43.218 -50.988 38.682 0.00 0 H +ATOM 19036 N N . LYS H . 210 ? -41.188 -54.481 36.824 -2.19 0 H +ATOM 19037 C CA . LYS H . 210 ? -41.187 -55.916 36.603 0.00 0 H +ATOM 19038 C C . LYS H . 210 ? -41.489 -56.564 37.949 0.00 0 H +ATOM 19039 O O . LYS H . 210 ? -40.818 -56.273 38.947 0.00 0 H +ATOM 19040 C CB . LYS H . 210 ? -39.824 -56.394 36.090 0.00 0 H +ATOM 19041 C CG . LYS H . 210 ? -39.488 -56.019 34.651 0.00 0 H +ATOM 19042 C CD . LYS H . 210 ? -37.986 -56.145 34.400 0.00 0 H +ATOM 19043 C CE . LYS H . 210 ? -37.636 -56.282 32.923 0.00 0 H +ATOM 19044 N NZ . LYS H . 210 ? -37.796 -55.014 32.160 0.00 0 H +ATOM 19045 N N . VAL H . 211 ? -42.513 -57.413 37.987 0.00 0 H +ATOM 19046 C CA . VAL H . 211 ? -42.838 -58.179 39.193 0.00 0 H +ATOM 19047 C C . VAL H . 211 ? -42.859 -59.670 38.847 0.00 0 H +ATOM 19048 O O . VAL H . 211 ? -43.095 -60.040 37.694 0.00 0 H +ATOM 19049 C CB . VAL H . 211 ? -44.179 -57.731 39.823 0.00 0 H +ATOM 19050 C CG1 . VAL H . 211 ? -44.437 -58.447 41.146 0.00 0 H +ATOM 19051 C CG2 . VAL H . 211 ? -44.191 -56.223 40.041 0.00 0 H +ATOM 19052 N N . ASP H . 212 ? -42.580 -60.510 39.843 0.00 0 H +ATOM 19053 C CA . ASP H . 212 ? -42.640 -61.959 39.690 0.00 0 H +ATOM 19054 C C . ASP H . 212 ? -43.374 -62.604 40.860 0.00 0 H +ATOM 19055 O O . ASP H . 212 ? -43.159 -62.229 42.019 -4.43 0 H +ATOM 19056 C CB . ASP H . 212 ? -41.233 -62.551 39.597 0.00 0 H +ATOM 19057 C CG . ASP H . 212 ? -40.449 -62.029 38.410 0.00 0 H +ATOM 19058 O OD1 . ASP H . 212 ? -41.039 -61.850 37.322 -3.21 0 H +ATOM 19059 O OD2 . ASP H . 212 ? -39.227 -61.812 38.564 0.00 0 H +ATOM 19060 N N . LYS H . 213 ? -44.243 -63.565 40.547 0.00 0 H +ATOM 19061 C CA . LYS H . 213 ? -44.874 -64.408 41.558 0.00 0 H +ATOM 19062 C C . LYS H . 213 ? -44.603 -65.866 41.257 0.00 0 H +ATOM 19063 O O . LYS H . 213 ? -44.994 -66.370 40.199 0.00 0 H +ATOM 19064 C CB . LYS H . 213 ? -46.391 -64.188 41.636 0.00 0 H +ATOM 19065 C CG . LYS H . 213 ? -46.834 -62.922 42.354 0.00 0 H +ATOM 19066 C CD . LYS H . 213 ? -46.412 -62.865 43.818 0.00 0 H +ATOM 19067 C CE . LYS H . 213 ? -46.215 -61.414 44.248 0.00 0 H +ATOM 19068 N NZ . LYS H . 213 ? -45.856 -61.269 45.685 -0.17 0 H +ATOM 19069 N N . LYS H . 214 ? -43.915 -66.524 42.187 -0.84 0 H +ATOM 19070 C CA . LYS H . 214 ? -43.826 -67.978 42.215 0.00 0 H +ATOM 19071 C C . LYS H . 214 ? -45.157 -68.506 42.750 0.00 0 H +ATOM 19072 O O . LYS H . 214 ? -45.685 -67.994 43.741 -6.17 0 H +ATOM 19073 C CB . LYS H . 214 ? -42.662 -68.429 43.110 0.00 0 H +ATOM 19074 C CG . LYS H . 214 ? -42.470 -69.944 43.219 0.00 0 H +ATOM 19075 C CD . LYS H . 214 ? -41.436 -70.328 44.271 0.00 0 H +ATOM 19076 C CE . LYS H . 214 ? -41.819 -69.830 45.661 0.00 0 H +ATOM 19077 N NZ . LYS H . 214 ? -40.819 -70.204 46.701 0.00 0 H +ATOM 19078 N N . ILE H . 215 ? -45.693 -69.525 42.089 0.00 0 H +ATOM 19079 C CA . ILE H . 215 ? -46.990 -70.081 42.459 0.00 0 H +ATOM 19080 C C . ILE H . 215 ? -46.859 -71.322 43.358 0.00 0 H +ATOM 19081 O O . ILE H . 215 ? -46.638 -72.447 42.892 -1.07 0 H +ATOM 19082 C CB . ILE H . 215 ? -47.864 -70.312 41.208 0.00 0 H +ATOM 19083 C CG1 . ILE H . 215 ? -48.181 -68.955 40.577 0.00 0 H +ATOM 19084 C CG2 . ILE H . 215 ? -49.146 -71.052 41.557 0.00 0 H +ATOM 19085 C CD1 . ILE H . 215 ? -48.997 -69.026 39.309 0.00 0 H +ATOM 19086 N N . VAL H . 216 ? -46.994 -71.083 44.659 -1.09 0 H +ATOM 19087 C CA . VAL H . 216 ? -46.846 -72.114 45.684 0.00 0 H +ATOM 19088 C C . VAL H . 216 ? -48.127 -72.957 45.745 0.00 0 H +ATOM 19089 O O . VAL H . 216 ? -49.214 -72.429 45.506 -1.07 0 H +ATOM 19090 C CB . VAL H . 216 ? -46.563 -71.464 47.063 0.00 0 H +ATOM 19091 C CG1 . VAL H . 216 ? -45.939 -72.461 48.031 0.00 0 H +ATOM 19092 C CG2 . VAL H . 216 ? -45.656 -70.249 46.913 0.00 0 H +ATOM 19093 N N . PRO H . 217 ? -48.009 -74.271 46.051 0.00 0 H +ATOM 19094 C CA . PRO H . 217 ? -49.210 -75.102 46.263 0.00 0 H +ATOM 19095 C C . PRO H . 217 ? -50.076 -74.617 47.429 0.00 0 H +ATOM 19096 O O . PRO H . 217 ? -49.576 -73.928 48.326 -4.69 0 H +ATOM 19097 C CB . PRO H . 217 ? -48.636 -76.496 46.563 0.00 0 H +ATOM 19098 C CG . PRO H . 217 ? -47.191 -76.282 46.885 0.00 0 H +ATOM 19099 C CD . PRO H . 217 ? -46.779 -75.085 46.082 0.00 0 H +ATOM 19100 N N . ARG H . 218 ? -51.357 -74.992 47.405 0.00 0 H +ATOM 19101 C CA . ARG H . 218 ? -52.383 -74.499 48.346 0.00 0 H +ATOM 19102 C C . ARG H . 218 ? -52.682 -73.016 48.160 0.00 0 H +ATOM 19103 O O . ARG H . 218 ? -51.945 -72.162 48.648 -5.76 0 H +ATOM 19104 C CB . ARG H . 218 ? -52.043 -74.804 49.815 0.00 0 H +ATOM 19105 C CG . ARG H . 218 ? -52.444 -76.197 50.256 0.00 0 H +ATOM 19106 C CD . ARG H . 218 ? -53.131 -76.165 51.611 0.00 0 H +ATOM 19107 N NE . ARG H . 218 ? -53.983 -77.342 51.790 0.00 0 H +ATOM 19108 C CZ . ARG H . 218 ? -55.082 -77.385 52.542 0.00 0 H +ATOM 19109 N NH1 . ARG H . 218 ? -55.492 -76.306 53.204 0.00 0 H +ATOM 19110 N NH2 . ARG H . 218 ? -55.780 -78.512 52.627 -4.79 0 H +ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E +ATOM 19112 C CA . ASP E . 1 ? 33.930 -25.546 -59.804 0.00 0 E +ATOM 19113 C C . ASP E . 1 ? 33.051 -26.725 -59.366 0.00 0 E +ATOM 19114 O O . ASP E . 1 ? 33.092 -27.780 -59.996 -1.48 0 E +ATOM 19115 C CB . ASP E . 1 ? 34.749 -25.009 -58.619 0.00 0 E +ATOM 19116 C CG . ASP E . 1 ? 35.652 -26.078 -57.972 0.00 0 E +ATOM 19117 O OD1 . ASP E . 1 ? 35.583 -27.278 -58.342 -2.55 0 E +ATOM 19118 O OD2 . ASP E . 1 ? 36.443 -25.703 -57.078 -2.69 0 E +ATOM 19119 N N . ILE E . 2 ? 32.279 -26.553 -58.289 0.00 0 E +ATOM 19120 C CA . ILE E . 2 ? 31.409 -27.614 -57.765 0.00 0 E +ATOM 19121 C C . ILE E . 2 ? 30.490 -28.125 -58.859 0.00 0 E +ATOM 19122 O O . ILE E . 2 ? 29.752 -27.348 -59.464 0.00 0 E +ATOM 19123 C CB . ILE E . 2 ? 30.545 -27.130 -56.574 0.00 0 E +ATOM 19124 C CG1 . ILE E . 2 ? 31.431 -26.697 -55.402 0.00 0 E +ATOM 19125 C CG2 . ILE E . 2 ? 29.564 -28.217 -56.139 0.00 0 E +ATOM 19126 C CD1 . ILE E . 2 ? 30.668 -26.121 -54.226 0.00 0 E +ATOM 19127 N N . VAL E . 3 ? 30.545 -29.428 -59.112 0.00 0 E +ATOM 19128 C CA . VAL E . 3 ? 29.714 -30.047 -60.139 0.00 0 E +ATOM 19129 C C . VAL E . 3 ? 28.537 -30.763 -59.490 0.00 0 E +ATOM 19130 O O . VAL E . 3 ? 28.692 -31.427 -58.461 0.00 0 E +ATOM 19131 C CB . VAL E . 3 ? 30.518 -31.038 -61.017 0.00 0 E +ATOM 19132 C CG1 . VAL E . 3 ? 29.650 -31.606 -62.134 0.00 0 E +ATOM 19133 C CG2 . VAL E . 3 ? 31.749 -30.359 -61.603 0.00 0 E +ATOM 19134 N N . MET E . 4 ? 27.362 -30.614 -60.099 -1.09 0 E +ATOM 19135 C CA . MET E . 4 ? 26.150 -31.261 -59.615 0.00 0 E +ATOM 19136 C C . MET E . 4 ? 25.679 -32.278 -60.637 0.00 0 E +ATOM 19137 O O . MET E . 4 ? 25.344 -31.928 -61.766 -1.07 0 E +ATOM 19138 C CB . MET E . 4 ? 25.049 -30.231 -59.342 0.00 0 E +ATOM 19139 C CG . MET E . 4 ? 25.464 -29.049 -58.468 0.00 0 E +ATOM 19140 S SD . MET E . 4 ? 26.062 -29.405 -56.792 0.00 0 E +ATOM 19141 C CE . MET E . 4 ? 24.605 -30.157 -56.065 0.00 0 E +ATOM 19142 N N . THR E . 5 ? 25.662 -33.543 -60.239 0.00 0 E +ATOM 19143 C CA . THR E . 5 ? 25.238 -34.610 -61.136 0.00 0 E +ATOM 19144 C C . THR E . 5 ? 23.877 -35.168 -60.738 0.00 0 E +ATOM 19145 O O . THR E . 5 ? 23.676 -35.631 -59.612 0.00 0 E +ATOM 19146 C CB . THR E . 5 ? 26.269 -35.756 -61.201 0.00 0 E +ATOM 19147 O OG1 . THR E . 5 ? 27.594 -35.211 -61.167 -2.14 0 E +ATOM 19148 C CG2 . THR E . 5 ? 26.092 -36.577 -62.481 0.00 0 E +ATOM 19149 N N . GLN E . 6 ? 22.943 -35.109 -61.675 0.00 0 E +ATOM 19150 C CA . GLN E . 6 ? 21.678 -35.782 -61.509 0.00 0 E +ATOM 19151 C C . GLN E . 6 ? 21.605 -36.925 -62.515 0.00 0 E +ATOM 19152 O O . GLN E . 6 ? 20.899 -36.845 -63.523 -3.62 0 E +ATOM 19153 C CB . GLN E . 6 ? 20.525 -34.801 -61.672 0.00 0 E +ATOM 19154 C CG . GLN E . 6 ? 20.432 -33.780 -60.552 0.00 0 E +ATOM 19155 C CD . GLN E . 6 ? 19.281 -32.812 -60.739 0.00 0 E +ATOM 19156 O OE1 . GLN E . 6 ? 19.496 -31.625 -60.992 0.00 0 E +ATOM 19157 N NE2 . GLN E . 6 ? 18.049 -33.313 -60.628 0.00 0 E +ATOM 19158 N N . ALA E . 7 ? 22.352 -37.987 -62.212 0.00 0 E +ATOM 19159 C CA . ALA E . 7 ? 22.495 -39.184 -63.057 0.00 0 E +ATOM 19160 C C . ALA E . 7 ? 21.264 -39.556 -63.893 0.00 0 E +ATOM 19161 O O . ALA E . 7 ? 21.377 -39.772 -65.102 -0.14 0 E +ATOM 19162 C CB . ALA E . 7 ? 22.961 -40.373 -62.219 0.00 0 E +ATOM 19163 N N . THR E . 8 ? 20.098 -39.630 -63.258 0.00 0 E +ATOM 19164 C CA . THR E . 8 ? 18.877 -39.950 -63.990 0.00 0 E +ATOM 19165 C C . THR E . 8 ? 18.317 -38.704 -64.669 0.00 0 E +ATOM 19166 O O . THR E . 8 ? 18.051 -37.708 -64.005 0.00 0 E +ATOM 19167 C CB . THR E . 8 ? 17.806 -40.580 -63.088 0.00 0 E +ATOM 19168 O OG1 . THR E . 8 ? 18.411 -41.575 -62.252 0.00 0 E +ATOM 19169 C CG2 . THR E . 8 ? 16.707 -41.215 -63.933 0.00 0 E +ATOM 19170 N N . PRO E . 9 ? 18.155 -38.754 -66.002 0.00 0 E +ATOM 19171 C CA . PRO E . 9 ? 17.590 -37.612 -66.708 0.00 0 E +ATOM 19172 C C . PRO E . 9 ? 16.055 -37.620 -66.749 0.00 0 E +ATOM 19173 O O . PRO E . 9 ? 15.453 -36.563 -66.935 -0.40 0 E +ATOM 19174 C CB . PRO E . 9 ? 18.181 -37.751 -68.115 0.00 0 E +ATOM 19175 C CG . PRO E . 9 ? 18.431 -39.216 -68.288 0.00 0 E +ATOM 19176 C CD . PRO E . 9 ? 18.540 -39.843 -66.925 0.00 0 E +ATOM 19177 N N . SER E . 10 ? 15.434 -38.792 -66.594 0.00 0 E +ATOM 19178 C CA . SER E . 10 ? 13.969 -38.888 -66.494 0.00 0 E +ATOM 19179 C C . SER E . 10 ? 13.471 -40.148 -65.763 0.00 0 E +ATOM 19180 O O . SER E . 10 ? 14.095 -41.209 -65.828 -7.90 0 E +ATOM 19181 C CB . SER E . 10 ? 13.295 -38.756 -67.868 0.00 0 E +ATOM 19182 O OG . SER E . 10 ? 13.000 -40.024 -68.424 -4.69 0 E +ATOM 19183 N N . ILE E . 11 ? 12.346 -40.009 -65.058 0.00 0 E +ATOM 19184 C CA . ILE E . 11 ? 11.732 -41.115 -64.317 0.00 0 E +ATOM 19185 C C . ILE E . 11 ? 10.232 -41.138 -64.590 0.00 0 E +ATOM 19186 O O . ILE E . 11 ? 9.542 -40.153 -64.320 0.00 0 E +ATOM 19187 C CB . ILE E . 11 ? 11.956 -41.022 -62.787 0.00 0 E +ATOM 19188 C CG1 . ILE E . 11 ? 13.394 -40.584 -62.458 0.00 0 E +ATOM 19189 C CG2 . ILE E . 11 ? 11.625 -42.360 -62.135 0.00 0 E +ATOM 19190 C CD1 . ILE E . 11 ? 13.684 -40.320 -60.992 0.00 0 E +ATOM 19191 N N . PRO E . 12 ? 9.728 -42.255 -65.154 0.00 0 E +ATOM 19192 C CA . PRO E . 12 ? 8.292 -42.450 -65.359 0.00 0 E +ATOM 19193 C C . PRO E . 12 ? 7.631 -43.027 -64.109 0.00 0 E +ATOM 19194 O O . PRO E . 12 ? 8.131 -43.996 -63.534 -1.88 0 E +ATOM 19195 C CB . PRO E . 12 ? 8.228 -43.456 -66.524 0.00 0 E +ATOM 19196 C CG . PRO E . 12 ? 9.637 -43.643 -66.998 0.00 0 E +ATOM 19197 C CD . PRO E . 12 ? 10.509 -43.310 -65.824 0.00 0 E +ATOM 19198 N N . VAL E . 13 ? 6.522 -42.422 -63.692 0.00 0 E +ATOM 19199 C CA . VAL E . 13 ? 5.873 -42.781 -62.428 0.00 0 E +ATOM 19200 C C . VAL E . 13 ? 4.353 -42.839 -62.558 0.00 0 E +ATOM 19201 O O . VAL E . 13 ? 3.724 -41.889 -63.033 0.00 0 E +ATOM 19202 C CB . VAL E . 13 ? 6.273 -41.810 -61.287 0.00 0 E +ATOM 19203 C CG1 . VAL E . 13 ? 5.529 -42.131 -59.996 0.00 0 E +ATOM 19204 C CG2 . VAL E . 13 ? 7.776 -41.860 -61.053 0.00 0 E +ATOM 19205 N N . THR E . 14 ? 3.781 -43.970 -62.136 0.00 0 E +ATOM 19206 C CA . THR E . 14 ? 2.326 -44.156 -62.067 0.00 0 E +ATOM 19207 C C . THR E . 14 ? 1.727 -43.173 -61.057 0.00 0 E +ATOM 19208 O O . THR E . 14 ? 2.207 -43.086 -59.917 0.00 0 E +ATOM 19209 C CB . THR E . 14 ? 1.945 -45.604 -61.672 0.00 0 E +ATOM 19210 O OG1 . THR E . 14 ? 2.668 -45.986 -60.494 0.00 0 E +ATOM 19211 C CG2 . THR E . 14 ? 2.265 -46.598 -62.801 0.00 0 E +ATOM 19212 N N . PRO E . 15 ? 0.698 -42.412 -61.478 0.00 0 E +ATOM 19213 C CA . PRO E . 15 ? 0.087 -41.401 -60.610 0.00 0 E +ATOM 19214 C C . PRO E . 15 ? -0.446 -42.006 -59.313 0.00 0 E +ATOM 19215 O O . PRO E . 15 ? -1.481 -42.680 -59.320 -0.14 0 E +ATOM 19216 C CB . PRO E . 15 ? -1.055 -40.824 -61.462 0.00 0 E +ATOM 19217 C CG . PRO E . 15 ? -1.216 -41.754 -62.611 0.00 0 E +ATOM 19218 C CD . PRO E . 15 ? 0.114 -42.403 -62.828 0.00 0 E +ATOM 19219 N N . GLY E . 16 ? 0.278 -41.770 -58.219 0.00 0 E +ATOM 19220 C CA . GLY E . 16 ? -0.045 -42.338 -56.914 0.00 0 E +ATOM 19221 C C . GLY E . 16 ? 1.190 -42.838 -56.186 0.00 0 E +ATOM 19222 O O . GLY E . 16 ? 1.293 -42.706 -54.970 -3.35 0 E +ATOM 19223 N N . GLU E . 17 ? 2.128 -43.408 -56.940 -2.19 0 E +ATOM 19224 C CA . GLU E . 17 ? 3.386 -43.958 -56.416 0.00 0 E +ATOM 19225 C C . GLU E . 17 ? 4.299 -42.866 -55.802 0.00 0 E +ATOM 19226 O O . GLU E . 17 ? 3.965 -41.673 -55.827 0.00 0 E +ATOM 19227 C CB . GLU E . 17 ? 4.088 -44.710 -57.556 0.00 0 E +ATOM 19228 C CG . GLU E . 17 ? 5.320 -45.531 -57.194 0.00 0 E +ATOM 19229 C CD . GLU E . 17 ? 6.262 -45.720 -58.382 0.00 0 E +ATOM 19230 O OE1 . GLU E . 17 ? 5.779 -46.030 -59.497 -0.54 0 E +ATOM 19231 O OE2 . GLU E . 17 ? 7.491 -45.554 -58.205 0.00 0 E +ATOM 19232 N N . SER E . 18 ? 5.433 -43.277 -55.234 -2.19 0 E +ATOM 19233 C CA . SER E . 18 ? 6.405 -42.334 -54.666 0.00 0 E +ATOM 19234 C C . SER E . 18 ? 7.778 -42.458 -55.325 0.00 0 E +ATOM 19235 O O . SER E . 18 ? 8.199 -43.561 -55.673 -0.54 0 E +ATOM 19236 C CB . SER E . 18 ? 6.520 -42.508 -53.149 0.00 0 E +ATOM 19237 O OG . SER E . 18 ? 6.922 -43.819 -52.805 0.00 0 E +ATOM 19238 N N . VAL E . 19 ? 8.467 -41.324 -55.489 0.00 0 E +ATOM 19239 C CA . VAL E . 19 ? 9.740 -41.271 -56.229 0.00 0 E +ATOM 19240 C C . VAL E . 19 ? 10.857 -40.578 -55.466 0.00 0 E +ATOM 19241 O O . VAL E . 19 ? 10.667 -39.484 -54.929 0.00 0 E +ATOM 19242 C CB . VAL E . 19 ? 9.610 -40.499 -57.556 0.00 0 E +ATOM 19243 C CG1 . VAL E . 19 ? 10.639 -40.991 -58.561 0.00 0 E +ATOM 19244 C CG2 . VAL E . 19 ? 8.217 -40.630 -58.128 0.00 0 E +ATOM 19245 N N . SER E . 20 ? 12.028 -41.205 -55.440 -1.93 0 E +ATOM 19246 C CA . SER E . 20 ? 13.226 -40.497 -55.027 0.00 0 E +ATOM 19247 C C . SER E . 20 ? 13.913 -39.922 -56.270 0.00 0 E +ATOM 19248 O O . SER E . 20 ? 13.910 -40.545 -57.333 0.00 0 E +ATOM 19249 C CB . SER E . 20 ? 14.167 -41.404 -54.232 0.00 0 E +ATOM 19250 O OG . SER E . 20 ? 14.818 -42.340 -55.073 -0.95 0 E +ATOM 19251 N N . ILE E . 21 ? 14.466 -38.719 -56.131 0.00 0 E +ATOM 19252 C CA . ILE E . 21 ? 15.214 -38.051 -57.198 0.00 0 E +ATOM 19253 C C . ILE E . 21 ? 16.546 -37.608 -56.609 0.00 0 E +ATOM 19254 O O . ILE E . 21 ? 16.575 -36.869 -55.623 0.00 0 E +ATOM 19255 C CB . ILE E . 21 ? 14.453 -36.825 -57.747 0.00 0 E +ATOM 19256 C CG1 . ILE E . 21 ? 13.272 -37.266 -58.617 0.00 0 E +ATOM 19257 C CG2 . ILE E . 21 ? 15.387 -35.939 -58.556 0.00 0 E +ATOM 19258 C CD1 . ILE E . 21 ? 12.268 -36.171 -58.896 0.00 0 E +ATOM 19259 N N . SER E . 22 ? 17.649 -38.057 -57.195 -2.19 0 E +ATOM 19260 C CA . SER E . 22 ? 18.946 -37.831 -56.556 0.00 0 E +ATOM 19261 C C . SER E . 22 ? 19.841 -36.810 -57.249 0.00 0 E +ATOM 19262 O O . SER E . 22 ? 19.712 -36.553 -58.451 0.00 0 E +ATOM 19263 C CB . SER E . 22 ? 19.689 -39.151 -56.316 0.00 0 E +ATOM 19264 O OG . SER E . 22 ? 19.739 -39.927 -57.494 -0.54 0 E +ATOM 19265 N N . CYS E . 23 ? 20.735 -36.228 -56.451 0.00 0 E +ATOM 19266 C CA . CYS E . 23 ? 21.669 -35.206 -56.886 0.00 0 E +ATOM 19267 C C . CYS E . 23 ? 22.970 -35.417 -56.121 0.00 0 E +ATOM 19268 O O . CYS E . 23 ? 22.964 -35.496 -54.890 -1.07 0 E +ATOM 19269 C CB . CYS E . 23 ? 21.083 -33.806 -56.618 0.00 0 E +ATOM 19270 S SG . CYS E . 23 ? 22.150 -32.399 -57.053 0.00 0 E +ATOM 19271 N N . ARG E . 24 ? 24.079 -35.543 -56.845 0.00 0 E +ATOM 19272 C CA . ARG E . 24 ? 25.394 -35.746 -56.221 0.00 0 E +ATOM 19273 C C . ARG E . 24 ? 26.208 -34.465 -56.273 0.00 0 E +ATOM 19274 O O . ARG E . 24 ? 25.879 -33.556 -57.032 0.00 0 E +ATOM 19275 C CB . ARG E . 24 ? 26.159 -36.878 -56.911 0.00 0 E +ATOM 19276 C CG . ARG E . 24 ? 25.763 -38.260 -56.435 0.00 0 E +ATOM 19277 C CD . ARG E . 24 ? 25.930 -39.294 -57.534 0.00 0 E +ATOM 19278 N NE . ARG E . 24 ? 24.954 -40.375 -57.381 -0.84 0 E +ATOM 19279 C CZ . ARG E . 24 ? 24.621 -41.241 -58.334 0.00 0 E +ATOM 19280 N NH1 . ARG E . 24 ? 25.181 -41.173 -59.538 -1.01 0 E +ATOM 19281 N NH2 . ARG E . 24 ? 23.717 -42.177 -58.082 0.00 0 E +ATOM 19282 N N . SER E . 25 ? 27.269 -34.385 -55.479 -1.09 0 E +ATOM 19283 C CA . SER E . 25 ? 28.107 -33.196 -55.516 0.00 0 E +ATOM 19284 C C . SER E . 25 ? 29.620 -33.451 -55.458 0.00 0 E +ATOM 19285 O O . SER E . 25 ? 30.114 -34.227 -54.642 0.00 0 E +ATOM 19286 C CB . SER E . 25 ? 27.671 -32.184 -54.449 0.00 0 E +ATOM 19287 O OG . SER E . 25 ? 27.795 -32.728 -53.152 0.00 0 E +ATOM 19288 N N . ASN E . 26 ? 30.322 -32.780 -56.369 0.00 0 E +ATOM 19289 C CA . ASN E . 26 ? 31.778 -32.649 -56.406 0.00 0 E +ATOM 19290 C C . ASN E . 26 ? 32.411 -32.424 -55.021 0.00 0 E +ATOM 19291 O O . ASN E . 26 ? 33.408 -33.061 -54.674 -2.28 0 E +ATOM 19292 C CB . ASN E . 26 ? 32.103 -31.458 -57.313 0.00 0 E +ATOM 19293 C CG . ASN E . 26 ? 33.437 -31.582 -57.992 0.00 0 E +ATOM 19294 O OD1 . ASN E . 26 ? 34.487 -31.454 -57.363 -2.95 0 E +ATOM 19295 N ND2 . ASN E . 26 ? 33.405 -31.811 -59.297 0.00 0 E +ATOM 19296 N N . LYS E . 27 ? 31.824 -31.502 -54.251 0.00 0 E +ATOM 19297 C CA . LYS E . 27 ? 32.287 -31.144 -52.907 0.00 0 E +ATOM 19298 C C . LYS E . 27 ? 31.114 -31.258 -51.920 0.00 0 E +ATOM 19299 O O . LYS E . 27 ? 29.948 -31.244 -52.336 0.00 0 E +ATOM 19300 C CB . LYS E . 27 ? 32.881 -29.721 -52.898 0.00 0 E +ATOM 19301 C CG . LYS E . 27 ? 33.595 -29.346 -51.606 0.00 0 E +ATOM 19302 C CD . LYS E . 27 ? 34.201 -27.951 -51.617 0.00 0 E +ATOM 19303 C CE . LYS E . 27 ? 34.599 -27.566 -50.193 0.00 0 E +ATOM 19304 N NZ . LYS E . 27 ? 35.592 -26.457 -50.066 0.00 0 E +ATOM 19305 N N . SER E . 28 ? 31.418 -31.391 -50.627 0.00 0 E +ATOM 19306 C CA . SER E . 28 ? 30.369 -31.456 -49.610 0.00 0 E +ATOM 19307 C C . SER E . 28 ? 29.798 -30.069 -49.309 0.00 0 E +ATOM 19308 O O . SER E . 28 ? 30.538 -29.107 -49.045 -3.21 0 E +ATOM 19309 C CB . SER E . 28 ? 30.833 -32.176 -48.333 0.00 0 E +ATOM 19310 O OG . SER E . 28 ? 31.338 -31.278 -47.362 -1.21 0 E +ATOM 19311 N N . LEU E . 29 ? 28.473 -29.984 -49.359 0.00 0 E +ATOM 19312 C CA . LEU E . 29 ? 27.772 -28.720 -49.216 0.00 0 E +ATOM 19313 C C . LEU E . 29 ? 27.468 -28.408 -47.746 0.00 0 E +ATOM 19314 O O . LEU E . 29 ? 26.759 -27.447 -47.439 0.00 0 E +ATOM 19315 C CB . LEU E . 29 ? 26.494 -28.731 -50.065 0.00 0 E +ATOM 19316 C CG . LEU E . 29 ? 26.588 -29.224 -51.519 0.00 0 E +ATOM 19317 C CD1 . LEU E . 29 ? 25.266 -29.063 -52.255 0.00 0 E +ATOM 19318 C CD2 . LEU E . 29 ? 27.710 -28.543 -52.292 0.00 0 E +ATOM 19319 N N . LEU E . 30 ? 28.013 -29.223 -46.842 0.00 0 E +ATOM 19320 C CA . LEU E . 30 ? 27.895 -28.974 -45.410 0.00 0 E +ATOM 19321 C C . LEU E . 30 ? 28.820 -27.824 -44.999 0.00 0 E +ATOM 19322 O O . LEU E . 30 ? 30.028 -27.878 -45.220 -2.95 0 E +ATOM 19323 C CB . LEU E . 30 ? 28.217 -30.239 -44.608 0.00 0 E +ATOM 19324 C CG . LEU E . 30 ? 28.061 -30.153 -43.083 0.00 0 E +ATOM 19325 C CD1 . LEU E . 30 ? 26.723 -30.710 -42.628 0.00 0 E +ATOM 19326 C CD2 . LEU E . 30 ? 29.199 -30.863 -42.364 0.00 0 E +ATOM 19327 N N . HIS E . 31 ? 28.233 -26.785 -44.412 0.00 0 E +ATOM 19328 C CA . HIS E . 31 ? 28.970 -25.643 -43.882 0.00 0 E +ATOM 19329 C C . HIS E . 31 ? 29.380 -25.929 -42.461 0.00 0 E +ATOM 19330 O O . HIS E . 31 ? 28.987 -26.946 -41.879 -3.62 0 E +ATOM 19331 C CB . HIS E . 31 ? 28.072 -24.401 -43.937 0.00 0 E +ATOM 19332 C CG . HIS E . 31 ? 28.825 -23.089 -43.887 0.00 0 E +ATOM 19333 N ND1 . HIS E . 31 ? 29.145 -22.479 -42.729 0.00 0 E +ATOM 19334 C CD2 . HIS E . 31 ? 29.312 -22.277 -44.904 0.00 0 E +ATOM 19335 C CE1 . HIS E . 31 ? 29.810 -21.336 -42.990 0.00 0 E +ATOM 19336 N NE2 . HIS E . 31 ? 29.912 -21.214 -44.320 0.00 0 E +ATOM 19337 N N . SER E . 32 ? 30.177 -25.040 -41.878 -2.19 0 E +ATOM 19338 C CA . SER E . 32 ? 30.386 -25.037 -40.431 0.00 0 E +ATOM 19339 C C . SER E . 32 ? 29.048 -24.846 -39.696 0.00 0 E +ATOM 19340 O O . SER E . 32 ? 28.826 -25.448 -38.648 0.00 0 E +ATOM 19341 C CB . SER E . 32 ? 31.377 -23.944 -40.037 0.00 0 E +ATOM 19342 O OG . SER E . 32 ? 32.471 -23.895 -40.944 0.00 0 E +ATOM 19343 N N . ASN E . 33 ? 28.170 -24.013 -40.264 0.00 0 E +ATOM 19344 C CA . ASN E . 33 ? 26.779 -23.825 -39.815 0.00 0 E +ATOM 19345 C C . ASN E . 33 ? 26.045 -25.032 -39.256 0.00 0 E +ATOM 19346 O O . ASN E . 33 ? 25.204 -24.894 -38.367 -0.95 0 E +ATOM 19347 C CB . ASN E . 33 ? 25.921 -23.392 -40.998 0.00 0 E +ATOM 19348 C CG . ASN E . 33 ? 26.190 -21.990 -41.434 0.00 0 E +ATOM 19349 O OD1 . ASN E . 33 ? 27.124 -21.345 -40.959 -7.50 0 E +ATOM 19350 N ND2 . ASN E . 33 ? 25.376 -21.505 -42.358 -3.28 0 E +ATOM 19351 N N . GLY E . 34 ? 26.314 -26.201 -39.832 0.00 0 E +ATOM 19352 C CA . GLY E . 34 ? 25.429 -27.347 -39.681 0.00 0 E +ATOM 19353 C C . GLY E . 34 ? 24.377 -27.294 -40.771 0.00 0 E +ATOM 19354 O O . GLY E . 34 ? 23.591 -28.226 -40.942 0.00 0 E +ATOM 19355 N N . ASN E . 35 ? 24.360 -26.188 -41.512 0.00 0 E +ATOM 19356 C CA . ASN E . 35 ? 23.514 -26.055 -42.685 0.00 0 E +ATOM 19357 C C . ASN E . 35 ? 24.196 -26.642 -43.911 0.00 0 E +ATOM 19358 O O . ASN E . 35 ? 25.378 -26.389 -44.157 0.00 0 E +ATOM 19359 C CB . ASN E . 35 ? 23.180 -24.595 -42.937 0.00 0 E +ATOM 19360 C CG . ASN E . 35 ? 22.356 -23.987 -41.827 0.00 0 E +ATOM 19361 O OD1 . ASN E . 35 ? 21.205 -24.363 -41.611 -3.35 0 E +ATOM 19362 N ND2 . ASN E . 35 ? 22.939 -23.025 -41.123 -1.09 0 E +ATOM 19363 N N . THR E . 36 ? 23.449 -27.453 -44.652 0.00 0 E +ATOM 19364 C CA . THR E . 36 ? 23.886 -27.956 -45.942 0.00 0 E +ATOM 19365 C C . THR E . 36 ? 23.226 -27.097 -47.001 0.00 0 E +ATOM 19366 O O . THR E . 36 ? 22.003 -27.114 -47.148 0.00 0 E +ATOM 19367 C CB . THR E . 36 ? 23.485 -29.426 -46.139 0.00 0 E +ATOM 19368 O OG1 . THR E . 36 ? 24.096 -30.227 -45.119 0.00 0 E +ATOM 19369 C CG2 . THR E . 36 ? 23.924 -29.936 -47.508 0.00 0 E +ATOM 19370 N N . TYR E . 37 ? 24.035 -26.331 -47.723 0.00 0 E +ATOM 19371 C CA . TYR E . 37 ? 23.506 -25.385 -48.693 0.00 0 E +ATOM 19372 C C . TYR E . 37 ? 23.264 -26.053 -50.040 0.00 0 E +ATOM 19373 O O . TYR E . 37 ? 24.064 -25.931 -50.968 0.00 0 E +ATOM 19374 C CB . TYR E . 37 ? 24.397 -24.143 -48.808 0.00 0 E +ATOM 19375 C CG . TYR E . 37 ? 24.253 -23.191 -47.639 0.00 0 E +ATOM 19376 C CD1 . TYR E . 37 ? 23.221 -22.246 -47.610 0.00 0 E +ATOM 19377 C CD2 . TYR E . 37 ? 25.140 -23.237 -46.556 0.00 0 E +ATOM 19378 C CE1 . TYR E . 37 ? 23.073 -21.376 -46.542 0.00 0 E +ATOM 19379 C CE2 . TYR E . 37 ? 25.004 -22.367 -45.484 0.00 0 E +ATOM 19380 C CZ . TYR E . 37 ? 23.967 -21.441 -45.478 0.00 0 E +ATOM 19381 O OH . TYR E . 37 ? 23.816 -20.557 -44.425 -2.14 0 E +ATOM 19382 N N . LEU E . 38 ? 22.151 -26.780 -50.111 0.00 0 E +ATOM 19383 C CA . LEU E . 38 ? 21.657 -27.364 -51.337 0.00 0 E +ATOM 19384 C C . LEU E . 38 ? 20.206 -26.965 -51.470 0.00 0 E +ATOM 19385 O O . LEU E . 38 ? 19.468 -27.027 -50.486 0.00 0 E +ATOM 19386 C CB . LEU E . 38 ? 21.725 -28.884 -51.272 0.00 0 E +ATOM 19387 C CG . LEU E . 38 ? 20.913 -29.526 -52.402 0.00 0 E +ATOM 19388 C CD1 . LEU E . 38 ? 21.811 -30.008 -53.525 0.00 0 E +ATOM 19389 C CD2 . LEU E . 38 ? 20.026 -30.643 -51.888 0.00 0 E +ATOM 19390 N N . TYR E . 39 ? 19.796 -26.585 -52.684 0.00 0 E +ATOM 19391 C CA . TYR E . 39 ? 18.411 -26.221 -52.968 0.00 0 E +ATOM 19392 C C . TYR E . 39 ? 17.759 -27.172 -53.971 0.00 0 E +ATOM 19393 O O . TYR E . 39 ? 18.448 -27.950 -54.627 0.00 0 E +ATOM 19394 C CB . TYR E . 39 ? 18.324 -24.764 -53.441 0.00 0 E +ATOM 19395 C CG . TYR E . 39 ? 18.516 -23.732 -52.335 0.00 0 E +ATOM 19396 C CD1 . TYR E . 39 ? 17.510 -22.819 -52.011 0.00 0 E +ATOM 19397 C CD2 . TYR E . 39 ? 19.704 -23.670 -51.617 0.00 0 E +ATOM 19398 C CE1 . TYR E . 39 ? 17.691 -21.875 -51.001 0.00 0 E +ATOM 19399 C CE2 . TYR E . 39 ? 19.894 -22.733 -50.612 0.00 0 E +ATOM 19400 C CZ . TYR E . 39 ? 18.891 -21.839 -50.301 0.00 0 E +ATOM 19401 O OH . TYR E . 39 ? 19.124 -20.927 -49.290 0.00 0 E +ATOM 19402 N N . TRP E . 40 ? 16.431 -27.108 -54.071 0.00 0 E +ATOM 19403 C CA . TRP E . 40 ? 15.650 -27.931 -55.003 0.00 0 E +ATOM 19404 C C . TRP E . 40 ? 14.580 -27.111 -55.648 0.00 0 E +ATOM 19405 O O . TRP E . 40 ? 13.796 -26.442 -54.960 0.00 0 E +ATOM 19406 C CB . TRP E . 40 ? 14.980 -29.098 -54.290 0.00 0 E +ATOM 19407 C CG . TRP E . 40 ? 15.858 -30.309 -54.091 0.00 0 E +ATOM 19408 C CD1 . TRP E . 40 ? 16.531 -30.700 -52.927 0.00 0 E +ATOM 19409 C CD2 . TRP E . 40 ? 16.175 -31.343 -55.075 0.00 0 E +ATOM 19410 N NE1 . TRP E . 40 ? 17.223 -31.864 -53.127 0.00 0 E +ATOM 19411 C CE2 . TRP E . 40 ? 17.056 -32.306 -54.389 0.00 0 E +ATOM 19412 C CE3 . TRP E . 40 ? 15.847 -31.555 -56.414 0.00 0 E +ATOM 19413 C CZ2 . TRP E . 40 ? 17.565 -33.425 -55.036 0.00 0 E +ATOM 19414 C CZ3 . TRP E . 40 ? 16.369 -32.684 -57.057 0.00 0 E +ATOM 19415 C CH2 . TRP E . 40 ? 17.204 -33.595 -56.385 0.00 0 E +ATOM 19416 N N . PHE E . 41 ? 14.526 -27.171 -56.976 0.00 0 E +ATOM 19417 C CA . PHE E . 41 ? 13.562 -26.396 -57.746 0.00 0 E +ATOM 19418 C C . PHE E . 41 ? 12.802 -27.314 -58.683 0.00 0 E +ATOM 19419 O O . PHE E . 41 ? 13.368 -28.260 -59.226 0.00 0 E +ATOM 19420 C CB . PHE E . 41 ? 14.279 -25.328 -58.592 0.00 0 E +ATOM 19421 C CG . PHE E . 41 ? 15.142 -24.378 -57.802 0.00 0 E +ATOM 19422 C CD1 . PHE E . 41 ? 14.623 -23.180 -57.329 0.00 0 E +ATOM 19423 C CD2 . PHE E . 41 ? 16.489 -24.676 -57.553 0.00 0 E +ATOM 19424 C CE1 . PHE E . 41 ? 15.426 -22.303 -56.617 0.00 0 E +ATOM 19425 C CE2 . PHE E . 41 ? 17.296 -23.810 -56.837 0.00 0 E +ATOM 19426 C CZ . PHE E . 41 ? 16.762 -22.621 -56.369 0.00 0 E +ATOM 19427 N N . LEU E . 42 ? 11.526 -27.021 -58.882 0.00 0 E +ATOM 19428 C CA . LEU E . 42 ? 10.730 -27.687 -59.910 0.00 0 E +ATOM 19429 C C . LEU E . 42 ? 10.343 -26.690 -60.998 0.00 0 E +ATOM 19430 O O . LEU E . 42 ? 9.885 -25.583 -60.698 0.00 0 E +ATOM 19431 C CB . LEU E . 42 ? 9.466 -28.319 -59.301 0.00 0 E +ATOM 19432 C CG . LEU E . 42 ? 8.182 -28.431 -60.145 0.00 0 E +ATOM 19433 C CD1 . LEU E . 42 ? 8.243 -29.594 -61.125 0.00 0 E +ATOM 19434 C CD2 . LEU E . 42 ? 6.954 -28.552 -59.256 0.00 0 E +ATOM 19435 N N . GLN E . 43 ? 10.512 -27.089 -62.257 0.00 0 E +ATOM 19436 C CA . GLN E . 43 ? 10.023 -26.279 -63.363 0.00 0 E +ATOM 19437 C C . GLN E . 43 ? 8.933 -26.953 -64.184 0.00 0 E +ATOM 19438 O O . GLN E . 43 ? 9.214 -27.869 -64.953 0.00 0 E +ATOM 19439 C CB . GLN E . 43 ? 11.169 -25.848 -64.274 0.00 0 E +ATOM 19440 C CG . GLN E . 43 ? 10.703 -24.946 -65.407 0.00 0 E +ATOM 19441 C CD . GLN E . 43 ? 11.840 -24.310 -66.163 0.00 0 E +ATOM 19442 O OE1 . GLN E . 43 ? 12.942 -24.866 -66.248 -3.21 0 E +ATOM 19443 N NE2 . GLN E . 43 ? 11.584 -23.132 -66.721 -1.51 0 E +ATOM 19444 N N . ARG E . 44 ? 7.697 -26.486 -64.020 0.00 0 E +ATOM 19445 C CA . ARG E . 44 ? 6.579 -26.898 -64.882 0.00 0 E +ATOM 19446 C C . ARG E . 44 ? 6.811 -26.312 -66.275 0.00 0 E +ATOM 19447 O O . ARG E . 44 ? 7.411 -25.241 -66.389 0.00 0 E +ATOM 19448 C CB . ARG E . 44 ? 5.243 -26.402 -64.310 0.00 0 E +ATOM 19449 C CG . ARG E . 44 ? 4.725 -27.214 -63.128 0.00 0 E +ATOM 19450 C CD . ARG E . 44 ? 4.013 -26.338 -62.105 0.00 0 E +ATOM 19451 N NE . ARG E . 44 ? 3.810 -27.028 -60.830 0.00 0 E +ATOM 19452 C CZ . ARG E . 44 ? 3.951 -26.463 -59.629 0.00 0 E +ATOM 19453 N NH1 . ARG E . 44 ? 4.316 -25.194 -59.513 0.00 0 E +ATOM 19454 N NH2 . ARG E . 44 ? 3.745 -27.176 -58.529 0.00 0 E +ATOM 19455 N N . PRO E . 45 ? 6.356 -27.009 -67.341 0.00 0 E +ATOM 19456 C CA . PRO E . 45 ? 6.614 -26.521 -68.708 0.00 0 E +ATOM 19457 C C . PRO E . 45 ? 5.956 -25.170 -69.003 0.00 0 E +ATOM 19458 O O . PRO E . 45 ? 4.834 -24.906 -68.543 -1.21 0 E +ATOM 19459 C CB . PRO E . 45 ? 6.014 -27.617 -69.600 0.00 0 E +ATOM 19460 C CG . PRO E . 45 ? 5.955 -28.829 -68.735 0.00 0 E +ATOM 19461 C CD . PRO E . 45 ? 5.664 -28.310 -67.355 0.00 0 E +ATOM 19462 N N . GLY E . 46 ? 6.671 -24.329 -69.757 -1.51 0 E +ATOM 19463 C CA . GLY E . 46 ? 6.206 -22.985 -70.119 0.00 0 E +ATOM 19464 C C . GLY E . 46 ? 6.019 -22.078 -68.914 0.00 0 E +ATOM 19465 O O . GLY E . 46 ? 5.172 -21.179 -68.924 -5.09 0 E +ATOM 19466 N N . GLN E . 47 ? 6.811 -22.332 -67.874 0.00 0 E +ATOM 19467 C CA . GLN E . 47 ? 6.731 -21.617 -66.607 0.00 0 E +ATOM 19468 C C . GLN E . 47 ? 8.122 -21.512 -66.015 0.00 0 E +ATOM 19469 O O . GLN E . 47 ? 9.007 -22.312 -66.337 -1.07 0 E +ATOM 19470 C CB . GLN E . 47 ? 5.805 -22.343 -65.622 0.00 0 E +ATOM 19471 C CG . GLN E . 47 ? 4.317 -22.188 -65.917 0.00 0 E +ATOM 19472 C CD . GLN E . 47 ? 3.433 -22.494 -64.721 0.00 0 E +ATOM 19473 O OE1 . GLN E . 47 ? 3.907 -22.945 -63.672 0.00 0 E +ATOM 19474 N NE2 . GLN E . 47 ? 2.133 -22.240 -64.871 -1.26 0 E +ATOM 19475 N N . SER E . 48 ? 8.315 -20.518 -65.154 0.00 0 E +ATOM 19476 C CA . SER E . 48 ? 9.606 -20.310 -64.505 0.00 0 E +ATOM 19477 C C . SER E . 48 ? 9.765 -21.314 -63.368 0.00 0 E +ATOM 19478 O O . SER E . 48 ? 8.763 -21.819 -62.857 0.00 0 E +ATOM 19479 C CB . SER E . 48 ? 9.697 -18.886 -63.974 0.00 0 E +ATOM 19480 O OG . SER E . 48 ? 8.542 -18.584 -63.227 -3.35 0 E +ATOM 19481 N N . PRO E . 49 ? 11.017 -21.616 -62.968 0.00 0 E +ATOM 19482 C CA . PRO E . 49 ? 11.215 -22.525 -61.846 0.00 0 E +ATOM 19483 C C . PRO E . 49 ? 10.568 -21.990 -60.576 0.00 0 E +ATOM 19484 O O . PRO E . 49 ? 10.525 -20.770 -60.363 0.00 0 E +ATOM 19485 C CB . PRO E . 49 ? 12.737 -22.543 -61.671 0.00 0 E +ATOM 19486 C CG . PRO E . 49 ? 13.298 -22.096 -62.976 0.00 0 E +ATOM 19487 C CD . PRO E . 49 ? 12.297 -21.128 -63.516 0.00 0 E +ATOM 19488 N N . ARG E . 50 ? 10.055 -22.902 -59.752 0.00 0 E +ATOM 19489 C CA . ARG E . 50 ? 9.583 -22.565 -58.408 0.00 0 E +ATOM 19490 C C . ARG E . 50 ? 10.419 -23.278 -57.348 0.00 0 E +ATOM 19491 O O . ARG E . 50 ? 10.796 -24.439 -57.524 0.00 0 E +ATOM 19492 C CB . ARG E . 50 ? 8.096 -22.894 -58.250 0.00 0 E +ATOM 19493 C CG . ARG E . 50 ? 7.181 -21.755 -58.675 0.00 0 E +ATOM 19494 C CD . ARG E . 50 ? 5.733 -22.194 -58.831 0.00 0 E +ATOM 19495 N NE . ARG E . 50 ? 4.908 -21.122 -59.392 0.00 0 E +ATOM 19496 C CZ . ARG E . 50 ? 3.777 -21.300 -60.077 0.00 0 E +ATOM 19497 N NH1 . ARG E . 50 ? 3.306 -22.520 -60.310 -1.93 0 E +ATOM 19498 N NH2 . ARG E . 50 ? 3.112 -20.248 -60.543 0.00 0 E +ATOM 19499 N N . LEU E . 51 ? 10.719 -22.570 -56.260 -2.19 0 E +ATOM 19500 C CA . LEU E . 51 ? 11.457 -23.148 -55.128 0.00 0 E +ATOM 19501 C C . LEU E . 51 ? 10.663 -24.272 -54.446 0.00 0 E +ATOM 19502 O O . LEU E . 51 ? 9.429 -24.262 -54.439 -1.48 0 E +ATOM 19503 C CB . LEU E . 51 ? 11.835 -22.060 -54.128 0.00 0 E +ATOM 19504 C CG . LEU E . 51 ? 12.633 -22.426 -52.874 0.00 0 E +ATOM 19505 C CD1 . LEU E . 51 ? 14.106 -22.689 -53.162 0.00 0 E +ATOM 19506 C CD2 . LEU E . 51 ? 12.497 -21.311 -51.847 0.00 0 E +ATOM 19507 N N . LEU E . 52 ? 11.385 -25.251 -53.906 0.00 0 E +ATOM 19508 C CA . LEU E . 52 ? 10.774 -26.404 -53.254 0.00 0 E +ATOM 19509 C C . LEU E . 52 ? 11.401 -26.623 -51.891 0.00 0 E +ATOM 19510 O O . LEU E . 52 ? 10.703 -26.717 -50.877 0.00 0 E +ATOM 19511 C CB . LEU E . 52 ? 10.961 -27.681 -54.085 0.00 0 E +ATOM 19512 C CG . LEU E . 52 ? 10.121 -27.967 -55.333 0.00 0 E +ATOM 19513 C CD1 . LEU E . 52 ? 10.687 -29.169 -56.077 0.00 0 E +ATOM 19514 C CD2 . LEU E . 52 ? 8.662 -28.214 -54.980 0.00 0 E +ATOM 19515 N N . ILE E . 53 ? 12.726 -26.716 -51.878 0.00 0 E +ATOM 19516 C CA . ILE E . 53 ? 13.452 -27.119 -50.695 0.00 0 E +ATOM 19517 C C . ILE E . 53 ? 14.632 -26.190 -50.501 0.00 0 E +ATOM 19518 O O . ILE E . 53 ? 15.428 -26.003 -51.417 0.00 0 E +ATOM 19519 C CB . ILE E . 53 ? 13.881 -28.591 -50.812 0.00 0 E +ATOM 19520 C CG1 . ILE E . 53 ? 12.652 -29.482 -50.587 0.00 0 E +ATOM 19521 C CG2 . ILE E . 53 ? 15.010 -28.923 -49.836 0.00 0 E +ATOM 19522 C CD1 . ILE E . 53 ? 12.749 -30.853 -51.215 0.00 0 E +ATOM 19523 N N . PHE E . 54 ? 14.752 -25.601 -49.314 0.00 0 E +ATOM 19524 C CA . PHE E . 54 ? 15.659 -24.478 -49.193 0.00 0 E +ATOM 19525 C C . PHE E . 54 ? 16.940 -24.614 -48.381 0.00 0 E +ATOM 19526 O O . PHE E . 54 ? 17.821 -23.771 -48.515 0.00 0 E +ATOM 19527 C CB . PHE E . 54 ? 14.914 -23.175 -48.901 0.00 0 E +ATOM 19528 C CG . PHE E . 54 ? 14.362 -23.071 -47.523 0.00 0 E +ATOM 19529 C CD1 . PHE E . 54 ? 13.072 -23.481 -47.254 0.00 0 E +ATOM 19530 C CD2 . PHE E . 54 ? 15.106 -22.496 -46.507 0.00 0 E +ATOM 19531 C CE1 . PHE E . 54 ? 12.543 -23.347 -45.984 0.00 0 E +ATOM 19532 C CE2 . PHE E . 54 ? 14.583 -22.362 -45.239 0.00 0 E +ATOM 19533 C CZ . PHE E . 54 ? 13.303 -22.788 -44.975 0.00 0 E +ATOM 19534 N N . ARG E . 55 ? 17.074 -25.643 -47.556 0.00 0 E +ATOM 19535 C CA . ARG E . 55 ? 18.425 -26.019 -47.087 0.00 0 E +ATOM 19536 C C . ARG E . 55 ? 18.489 -27.515 -46.824 0.00 0 E +ATOM 19537 O O . ARG E . 55 ? 18.172 -27.990 -45.725 -0.40 0 E +ATOM 19538 C CB . ARG E . 55 ? 18.890 -25.196 -45.880 0.00 0 E +ATOM 19539 C CG . ARG E . 55 ? 19.652 -23.928 -46.236 0.00 0 E +ATOM 19540 C CD . ARG E . 55 ? 19.654 -22.930 -45.082 0.00 0 E +ATOM 19541 N NE . ARG E . 55 ? 18.304 -22.475 -44.720 0.00 0 E +ATOM 19542 C CZ . ARG E . 55 ? 17.970 -21.981 -43.531 0.00 0 E +ATOM 19543 N NH1 . ARG E . 55 ? 18.871 -21.873 -42.569 0.00 0 E +ATOM 19544 N NH2 . ARG E . 55 ? 16.733 -21.607 -43.292 0.00 0 E +ATOM 19545 N N . MET E . 56 ? 18.877 -28.244 -47.870 0.00 0 E +ATOM 19546 C CA . MET E . 56 ? 18.783 -29.703 -47.927 0.00 0 E +ATOM 19547 C C . MET E . 56 ? 17.395 -30.308 -47.629 0.00 0 E +ATOM 19548 O O . MET E . 56 ? 16.948 -31.213 -48.349 0.00 0 E +ATOM 19549 C CB . MET E . 56 ? 19.847 -30.360 -47.049 0.00 0 E +ATOM 19550 C CG . MET E . 56 ? 20.418 -31.626 -47.658 0.00 0 E +ATOM 19551 S SD . MET E . 56 ? 20.723 -32.937 -46.465 0.00 0 E +ATOM 19552 C CE . MET E . 56 ? 21.986 -32.247 -45.406 0.00 0 E +ATOM 19553 N N . SER E . 57 ? 16.718 -29.809 -46.592 0.00 0 E +ATOM 19554 C CA . SER E . 57 ? 15.542 -30.486 -46.036 0.00 0 E +ATOM 19555 C C . SER E . 57 ? 14.281 -29.630 -45.890 0.00 0 E +ATOM 19556 O O . SER E . 57 ? 13.184 -30.163 -45.700 0.00 0 E +ATOM 19557 C CB . SER E . 57 ? 15.895 -31.070 -44.669 0.00 0 E +ATOM 19558 O OG . SER E . 57 ? 16.213 -30.032 -43.758 0.00 0 E +ATOM 19559 N N . ASN E . 58 ? 14.434 -28.315 -45.982 0.00 0 E +ATOM 19560 C CA . ASN E . 58 ? 13.376 -27.393 -45.579 0.00 0 E +ATOM 19561 C C . ASN E . 58 ? 12.419 -26.992 -46.715 0.00 0 E +ATOM 19562 O O . ASN E . 58 ? 12.861 -26.691 -47.817 0.00 0 E +ATOM 19563 C CB . ASN E . 58 ? 14.016 -26.171 -44.916 0.00 0 E +ATOM 19564 C CG . ASN E . 58 ? 14.740 -26.519 -43.625 0.00 0 E +ATOM 19565 O OD1 . ASN E . 58 ? 14.110 -26.833 -42.618 -3.62 0 E +ATOM 19566 N ND2 . ASN E . 58 ? 16.065 -26.459 -43.645 -1.51 0 E +ATOM 19567 N N . LEU E . 59 ? 11.115 -26.984 -46.445 0.00 0 E +ATOM 19568 C CA . LEU E . 59 ? 10.104 -26.738 -47.492 0.00 0 E +ATOM 19569 C C . LEU E . 59 ? 9.727 -25.267 -47.690 0.00 0 E +ATOM 19570 O O . LEU E . 59 ? 9.635 -24.507 -46.737 0.00 0 E +ATOM 19571 C CB . LEU E . 59 ? 8.827 -27.532 -47.200 0.00 0 E +ATOM 19572 C CG . LEU E . 59 ? 8.793 -29.057 -47.343 0.00 0 E +ATOM 19573 C CD1 . LEU E . 59 ? 9.564 -29.761 -46.227 0.00 0 E +ATOM 19574 C CD2 . LEU E . 59 ? 7.340 -29.520 -47.376 0.00 0 E +ATOM 19575 N N . ALA E . 60 ? 9.484 -24.875 -48.934 0.00 0 E +ATOM 19576 C CA . ALA E . 60 ? 9.089 -23.498 -49.238 0.00 0 E +ATOM 19577 C C . ALA E . 60 ? 7.615 -23.352 -48.962 0.00 0 E +ATOM 19578 O O . ALA E . 60 ? 6.898 -24.340 -48.962 -1.07 0 E +ATOM 19579 C CB . ALA E . 60 ? 9.394 -23.151 -50.688 0.00 0 E +ATOM 19580 N N . SER E . 61 ? 7.159 -22.128 -48.718 0.00 0 E +ATOM 19581 C CA . SER E . 61 ? 5.742 -21.906 -48.435 0.00 0 E +ATOM 19582 C C . SER E . 61 ? 4.914 -22.317 -49.638 0.00 0 E +ATOM 19583 O O . SER E . 61 ? 5.315 -22.092 -50.779 0.00 0 E +ATOM 19584 C CB . SER E . 61 ? 5.460 -20.453 -48.056 0.00 0 E +ATOM 19585 O OG . SER E . 61 ? 6.269 -19.573 -48.803 -6.83 0 E +ATOM 19586 N N . GLY E . 62 ? 3.781 -22.960 -49.376 0.00 0 E +ATOM 19587 C CA . GLY E . 62 ? 2.894 -23.413 -50.443 0.00 0 E +ATOM 19588 C C . GLY E . 62 ? 3.258 -24.768 -51.014 0.00 0 E +ATOM 19589 O O . GLY E . 62 ? 2.449 -25.379 -51.701 0.00 0 E +ATOM 19590 N N . VAL E . 63 ? 4.473 -25.235 -50.733 0.00 0 E +ATOM 19591 C CA . VAL E . 63 ? 4.926 -26.560 -51.165 0.00 0 E +ATOM 19592 C C . VAL E . 63 ? 4.367 -27.640 -50.224 0.00 0 E +ATOM 19593 O O . VAL E . 63 ? 4.771 -27.735 -49.057 -5.76 0 E +ATOM 19594 C CB . VAL E . 63 ? 6.471 -26.643 -51.243 0.00 0 E +ATOM 19595 C CG1 . VAL E . 63 ? 6.926 -28.054 -51.584 0.00 0 E +ATOM 19596 C CG2 . VAL E . 63 ? 7.020 -25.647 -52.257 0.00 0 E +ATOM 19597 N N . PRO E . 64 ? 3.436 -28.462 -50.736 0.00 0 E +ATOM 19598 C CA . PRO E . 64 ? 2.705 -29.427 -49.914 0.00 0 E +ATOM 19599 C C . PRO E . 64 ? 3.617 -30.482 -49.301 0.00 0 E +ATOM 19600 O O . PRO E . 64 ? 4.630 -30.834 -49.899 0.00 0 E +ATOM 19601 C CB . PRO E . 64 ? 1.732 -30.078 -50.913 0.00 0 E +ATOM 19602 C CG . PRO E . 64 ? 1.685 -29.155 -52.091 0.00 0 E +ATOM 19603 C CD . PRO E . 64 ? 3.055 -28.556 -52.157 0.00 0 E +ATOM 19604 N N . ASP E . 65 ? 3.226 -30.985 -48.128 0.00 0 E +ATOM 19605 C CA . ASP E . 65 ? 4.000 -31.952 -47.324 0.00 0 E +ATOM 19606 C C . ASP E . 65 ? 4.428 -33.239 -48.028 0.00 0 E +ATOM 19607 O O . ASP E . 65 ? 5.166 -34.044 -47.447 -4.43 0 E +ATOM 19608 C CB . ASP E . 65 ? 3.225 -32.320 -46.055 0.00 0 E +ATOM 19609 C CG . ASP E . 65 ? 3.532 -31.394 -44.895 0.00 0 E +ATOM 19610 O OD1 . ASP E . 65 ? 4.711 -31.002 -44.730 -2.28 0 E +ATOM 19611 O OD2 . ASP E . 65 ? 2.593 -31.063 -44.138 -0.95 0 E +ATOM 19612 N N . ARG E . 66 ? 3.964 -33.428 -49.263 0.00 0 E +ATOM 19613 C CA . ARG E . 66 ? 4.303 -34.598 -50.071 0.00 0 E +ATOM 19614 C C . ARG E . 66 ? 5.774 -34.596 -50.487 0.00 0 E +ATOM 19615 O O . ARG E . 66 ? 6.343 -35.650 -50.801 0.00 0 E +ATOM 19616 C CB . ARG E . 66 ? 3.414 -34.663 -51.312 0.00 0 E +ATOM 19617 C CG . ARG E . 66 ? 1.922 -34.740 -51.015 0.00 0 E +ATOM 19618 C CD . ARG E . 66 ? 1.096 -35.056 -52.255 0.00 0 E +ATOM 19619 N NE . ARG E . 66 ? 1.033 -33.923 -53.177 -4.37 0 E +ATOM 19620 C CZ . ARG E . 66 ? 1.743 -33.817 -54.299 0.00 0 E +ATOM 19621 N NH1 . ARG E . 66 ? 2.580 -34.783 -54.663 0.00 0 E +ATOM 19622 N NH2 . ARG E . 66 ? 1.609 -32.741 -55.063 -1.09 0 E +ATOM 19623 N N . PHE E . 67 ? 6.376 -33.406 -50.485 0.00 0 E +ATOM 19624 C CA . PHE E . 67 ? 7.776 -33.218 -50.860 0.00 0 E +ATOM 19625 C C . PHE E . 67 ? 8.650 -33.222 -49.618 0.00 0 E +ATOM 19626 O O . PHE E . 67 ? 8.457 -32.409 -48.712 -1.07 0 E +ATOM 19627 C CB . PHE E . 67 ? 7.955 -31.906 -51.635 0.00 0 E +ATOM 19628 C CG . PHE E . 67 ? 7.175 -31.848 -52.927 0.00 0 E +ATOM 19629 C CD1 . PHE E . 67 ? 7.790 -32.145 -54.141 0.00 0 E +ATOM 19630 C CD2 . PHE E . 67 ? 5.822 -31.499 -52.933 0.00 0 E +ATOM 19631 C CE1 . PHE E . 67 ? 7.074 -32.096 -55.331 0.00 0 E +ATOM 19632 C CE2 . PHE E . 67 ? 5.104 -31.451 -54.120 0.00 0 E +ATOM 19633 C CZ . PHE E . 67 ? 5.731 -31.749 -55.320 0.00 0 E +ATOM 19634 N N . SER E . 68 ? 9.600 -34.149 -49.568 0.00 0 E +ATOM 19635 C CA . SER E . 68 ? 10.572 -34.191 -48.477 0.00 0 E +ATOM 19636 C C . SER E . 68 ? 12.013 -34.141 -49.020 0.00 0 E +ATOM 19637 O O . SER E . 68 ? 12.262 -34.529 -50.160 0.00 0 E +ATOM 19638 C CB . SER E . 68 ? 10.338 -35.426 -47.594 0.00 0 E +ATOM 19639 O OG . SER E . 68 ? 10.703 -36.627 -48.255 -1.62 0 E +ATOM 19640 N N . GLY E . 69 ? 12.949 -33.659 -48.204 0.00 0 E +ATOM 19641 C CA . GLY E . 69 ? 14.341 -33.532 -48.620 0.00 0 E +ATOM 19642 C C . GLY E . 69 ? 15.344 -33.995 -47.585 0.00 0 E +ATOM 19643 O O . GLY E . 69 ? 15.184 -33.743 -46.398 -0.54 0 E +ATOM 19644 N N . SER E . 70 ? 16.394 -34.665 -48.045 0.00 0 E +ATOM 19645 C CA . SER E . 70 ? 17.395 -35.249 -47.164 0.00 0 E +ATOM 19646 C C . SER E . 70 ? 18.657 -35.567 -47.946 0.00 0 E +ATOM 19647 O O . SER E . 70 ? 18.656 -35.521 -49.180 0.00 0 E +ATOM 19648 C CB . SER E . 70 ? 16.858 -36.538 -46.550 0.00 0 E +ATOM 19649 O OG . SER E . 70 ? 16.478 -37.440 -47.575 -3.21 0 E +ATOM 19650 N N . GLY E . 71 ? 19.723 -35.906 -47.223 -1.09 0 E +ATOM 19651 C CA . GLY E . 71 ? 20.995 -36.283 -47.830 0.00 0 E +ATOM 19652 C C . GLY E . 71 ? 22.192 -36.151 -46.904 0.00 0 E +ATOM 19653 O O . GLY E . 71 ? 22.088 -35.616 -45.797 0.00 0 E +ATOM 19654 N N . SER E . 72 ? 23.341 -36.637 -47.367 -2.19 0 E +ATOM 19655 C CA . SER E . 72 ? 24.588 -36.548 -46.613 0.00 0 E +ATOM 19656 C C . SER E . 72 ? 25.219 -35.181 -46.835 0.00 0 E +ATOM 19657 O O . SER E . 72 ? 24.528 -34.171 -46.975 0.00 0 E +ATOM 19658 C CB . SER E . 72 ? 25.577 -37.626 -47.069 0.00 0 E +ATOM 19659 O OG . SER E . 72 ? 24.995 -38.529 -47.992 0.00 0 E +ATOM 19660 N N . GLY E . 73 ? 26.545 -35.165 -46.868 0.00 0 E +ATOM 19661 C CA . GLY E . 73 ? 27.295 -33.973 -47.217 0.00 0 E +ATOM 19662 C C . GLY E . 73 ? 27.393 -33.834 -48.719 0.00 0 E +ATOM 19663 O O . GLY E . 73 ? 27.626 -32.737 -49.225 0.00 0 E +ATOM 19664 N N . THR E . 74 ? 27.199 -34.948 -49.426 0.00 0 E +ATOM 19665 C CA . THR E . 74 ? 27.434 -35.013 -50.869 0.00 0 E +ATOM 19666 C C . THR E . 74 ? 26.388 -35.800 -51.654 0.00 0 E +ATOM 19667 O O . THR E . 74 ? 26.440 -35.830 -52.884 -1.07 0 E +ATOM 19668 C CB . THR E . 74 ? 28.842 -35.562 -51.216 0.00 0 E +ATOM 19669 O OG1 . THR E . 74 ? 29.217 -36.604 -50.303 0.00 0 E +ATOM 19670 C CG2 . THR E . 74 ? 29.885 -34.467 -51.158 0.00 0 E +ATOM 19671 N N . ALA E . 75 ? 25.448 -36.439 -50.965 0.00 0 E +ATOM 19672 C CA . ALA E . 75 ? 24.418 -37.210 -51.658 0.00 0 E +ATOM 19673 C C . ALA E . 75 ? 23.015 -36.841 -51.186 0.00 0 E +ATOM 19674 O O . ALA E . 75 ? 22.628 -37.129 -50.056 -4.29 0 E +ATOM 19675 C CB . ALA E . 75 ? 24.668 -38.700 -51.506 0.00 0 E +ATOM 19676 N N . PHE E . 76 ? 22.249 -36.215 -52.070 0.00 0 E +ATOM 19677 C CA . PHE E . 76 ? 20.963 -35.659 -51.690 0.00 0 E +ATOM 19678 C C . PHE E . 76 ? 19.873 -36.253 -52.527 0.00 0 E +ATOM 19679 O O . PHE E . 76 ? 19.987 -36.312 -53.749 0.00 0 E +ATOM 19680 C CB . PHE E . 76 ? 20.967 -34.150 -51.889 0.00 0 E +ATOM 19681 C CG . PHE E . 76 ? 22.303 -33.531 -51.676 0.00 0 E +ATOM 19682 C CD1 . PHE E . 76 ? 22.772 -33.300 -50.393 0.00 0 E +ATOM 19683 C CD2 . PHE E . 76 ? 23.111 -33.218 -52.754 0.00 0 E +ATOM 19684 C CE1 . PHE E . 76 ? 24.023 -32.745 -50.187 0.00 0 E +ATOM 19685 C CE2 . PHE E . 76 ? 24.362 -32.660 -52.558 0.00 0 E +ATOM 19686 C CZ . PHE E . 76 ? 24.822 -32.424 -51.270 0.00 0 E +ATOM 19687 N N . THR E . 77 ? 18.812 -36.695 -51.873 0.00 0 E +ATOM 19688 C CA . THR E . 77 ? 17.651 -37.161 -52.606 0.00 0 E +ATOM 19689 C C . THR E . 77 ? 16.417 -36.365 -52.182 0.00 0 E +ATOM 19690 O O . THR E . 77 ? 16.274 -35.997 -51.012 0.00 0 E +ATOM 19691 C CB . THR E . 77 ? 17.420 -38.693 -52.474 0.00 0 E +ATOM 19692 O OG1 . THR E . 77 ? 16.930 -39.003 -51.167 0.00 0 E +ATOM 19693 C CG2 . THR E . 77 ? 18.715 -39.507 -52.757 0.00 0 E +ATOM 19694 N N . LEU E . 78 ? 15.560 -36.073 -53.156 0.00 0 E +ATOM 19695 C CA . LEU E . 78 ? 14.244 -35.499 -52.916 0.00 0 E +ATOM 19696 C C . LEU E . 78 ? 13.202 -36.579 -53.183 0.00 0 E +ATOM 19697 O O . LEU E . 78 ? 13.193 -37.204 -54.248 0.00 0 E +ATOM 19698 C CB . LEU E . 78 ? 14.017 -34.274 -53.817 0.00 0 E +ATOM 19699 C CG . LEU E . 78 ? 12.646 -33.992 -54.455 0.00 0 E +ATOM 19700 C CD1 . LEU E . 78 ? 11.692 -33.307 -53.491 0.00 0 E +ATOM 19701 C CD2 . LEU E . 78 ? 12.794 -33.150 -55.710 0.00 0 E +ATOM 19702 N N . ARG E . 79 ? 12.337 -36.812 -52.201 0.00 0 E +ATOM 19703 C CA . ARG E . 79 ? 11.236 -37.758 -52.357 0.00 0 E +ATOM 19704 C C . ARG E . 79 ? 9.934 -36.997 -52.507 0.00 0 E +ATOM 19705 O O . ARG E . 79 ? 9.766 -35.918 -51.944 0.00 0 E +ATOM 19706 C CB . ARG E . 79 ? 11.162 -38.722 -51.170 0.00 0 E +ATOM 19707 C CG . ARG E . 79 ? 12.442 -39.508 -50.950 0.00 0 E +ATOM 19708 C CD . ARG E . 79 ? 12.845 -39.483 -49.482 0.00 0 E +ATOM 19709 N NE . ARG E . 79 ? 14.298 -39.570 -49.284 0.00 0 E +ATOM 19710 C CZ . ARG E . 79 ? 15.001 -40.705 -49.263 0.00 0 E +ATOM 19711 N NH1 . ARG E . 79 ? 14.404 -41.880 -49.447 0.00 0 E +ATOM 19712 N NH2 . ARG E . 79 ? 16.313 -40.668 -49.064 0.00 0 E +ATOM 19713 N N . ILE E . 80 ? 9.035 -37.564 -53.299 0.00 0 E +ATOM 19714 C CA . ILE E . 80 ? 7.679 -37.060 -53.468 0.00 0 E +ATOM 19715 C C . ILE E . 80 ? 6.776 -38.226 -53.093 0.00 0 E +ATOM 19716 O O . ILE E . 80 ? 7.041 -39.360 -53.496 0.00 0 E +ATOM 19717 C CB . ILE E . 80 ? 7.424 -36.612 -54.925 0.00 0 E +ATOM 19718 C CG1 . ILE E . 80 ? 8.521 -35.643 -55.380 0.00 0 E +ATOM 19719 C CG2 . ILE E . 80 ? 6.052 -35.960 -55.069 0.00 0 E +ATOM 19720 C CD1 . ILE E . 80 ? 8.623 -35.459 -56.876 0.00 0 E +ATOM 19721 N N . SER E . 81 ? 5.725 -37.960 -52.319 0.00 0 E +ATOM 19722 C CA . SER E . 81 ? 4.890 -39.039 -51.758 0.00 0 E +ATOM 19723 C C . SER E . 81 ? 3.826 -39.615 -52.699 0.00 0 E +ATOM 19724 O O . SER E . 81 ? 3.723 -40.836 -52.845 -1.21 0 E +ATOM 19725 C CB . SER E . 81 ? 4.248 -38.599 -50.438 0.00 0 E +ATOM 19726 O OG . SER E . 81 ? 5.151 -38.768 -49.361 -5.09 0 E +ATOM 19727 N N . ARG E . 82 ? 3.030 -38.746 -53.317 0.00 0 E +ATOM 19728 C CA . ARG E . 82 ? 1.902 -39.196 -54.138 0.00 0 E +ATOM 19729 C C . ARG E . 82 ? 1.830 -38.403 -55.436 0.00 0 E +ATOM 19730 O O . ARG E . 82 ? 1.028 -37.473 -55.572 -1.07 0 E +ATOM 19731 C CB . ARG E . 82 ? 0.579 -39.118 -53.354 0.00 0 E +ATOM 19732 C CG . ARG E . 82 ? 0.562 -39.967 -52.089 0.00 0 E +ATOM 19733 C CD . ARG E . 82 ? -0.612 -39.655 -51.175 0.00 0 E +ATOM 19734 N NE . ARG E . 82 ? -0.265 -39.887 -49.771 -4.37 0 E +ATOM 19735 C CZ . ARG E . 82 ? -1.077 -40.429 -48.865 0.00 0 E +ATOM 19736 N NH1 . ARG E . 82 ? -2.299 -40.825 -49.204 0.00 0 E +ATOM 19737 N NH2 . ARG E . 82 ? -0.661 -40.590 -47.614 0.00 0 E +ATOM 19738 N N . VAL E . 83 ? 2.677 -38.800 -56.385 0.00 0 E +ATOM 19739 C CA . VAL E . 83 ? 2.912 -38.056 -57.623 0.00 0 E +ATOM 19740 C C . VAL E . 83 ? 1.618 -37.742 -58.371 0.00 0 E +ATOM 19741 O O . VAL E . 83 ? 0.858 -38.645 -58.729 -1.07 0 E +ATOM 19742 C CB . VAL E . 83 ? 3.936 -38.787 -58.530 0.00 0 E +ATOM 19743 C CG1 . VAL E . 83 ? 3.962 -38.206 -59.940 0.00 0 E +ATOM 19744 C CG2 . VAL E . 83 ? 5.325 -38.727 -57.914 0.00 0 E +ATOM 19745 N N . GLU E . 84 ? 1.371 -36.454 -58.579 0.00 0 E +ATOM 19746 C CA . GLU E . 84 ? 0.196 -36.006 -59.317 0.00 0 E +ATOM 19747 C C . GLU E . 84 ? 0.607 -35.422 -60.655 0.00 0 E +ATOM 19748 O O . GLU E . 84 ? 1.797 -35.227 -60.918 0.00 0 E +ATOM 19749 C CB . GLU E . 84 ? -0.572 -34.948 -58.525 0.00 0 E +ATOM 19750 C CG . GLU E . 84 ? -1.212 -35.467 -57.256 0.00 0 E +ATOM 19751 C CD . GLU E . 84 ? -1.190 -34.439 -56.146 0.00 0 E +ATOM 19752 O OE1 . GLU E . 84 ? -1.172 -34.841 -54.963 -4.29 0 E +ATOM 19753 O OE2 . GLU E . 84 ? -1.177 -33.229 -56.456 0.00 0 E +ATOM 19754 N N . ALA E . 85 ? -0.391 -35.133 -61.489 -0.84 0 E +ATOM 19755 C CA . ALA E . 85 ? -0.180 -34.466 -62.766 0.00 0 E +ATOM 19756 C C . ALA E . 85 ? 0.454 -33.085 -62.569 0.00 0 E +ATOM 19757 O O . ALA E . 85 ? 1.156 -32.584 -63.451 -4.69 0 E +ATOM 19758 C CB . ALA E . 85 ? -1.498 -34.353 -63.522 0.00 0 E +ATOM 19759 N N . ALA E . 86 ? 0.206 -32.489 -61.402 -1.09 0 E +ATOM 19760 C CA . ALA E . 86 ? 0.717 -31.165 -61.068 0.00 0 E +ATOM 19761 C C . ALA E . 86 ? 2.216 -31.191 -60.796 0.00 0 E +ATOM 19762 O O . ALA E . 86 ? 2.899 -30.175 -60.955 -1.07 0 E +ATOM 19763 C CB . ALA E . 86 ? -0.030 -30.605 -59.870 0.00 0 E +ATOM 19764 N N . ASP E . 87 ? 2.723 -32.357 -60.405 0.00 0 E +ATOM 19765 C CA . ASP E . 87 ? 4.143 -32.528 -60.099 0.00 0 E +ATOM 19766 C C . ASP E . 87 ? 4.985 -32.948 -61.301 0.00 0 E +ATOM 19767 O O . ASP E . 87 ? 6.180 -33.210 -61.153 0.00 0 E +ATOM 19768 C CB . ASP E . 87 ? 4.318 -33.550 -58.981 0.00 0 E +ATOM 19769 C CG . ASP E . 87 ? 3.304 -33.378 -57.880 0.00 0 E +ATOM 19770 O OD1 . ASP E . 87 ? 3.163 -32.242 -57.370 -2.14 0 E +ATOM 19771 O OD2 . ASP E . 87 ? 2.648 -34.383 -57.530 0.00 0 E +ATOM 19772 N N . VAL E . 88 ? 4.364 -33.019 -62.479 0.00 0 E +ATOM 19773 C CA . VAL E . 88 ? 5.084 -33.288 -63.728 0.00 0 E +ATOM 19774 C C . VAL E . 88 ? 5.941 -32.073 -64.076 0.00 0 E +ATOM 19775 O O . VAL E . 88 ? 5.445 -30.943 -64.068 -2.14 0 E +ATOM 19776 C CB . VAL E . 88 ? 4.118 -33.599 -64.895 0.00 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 19778 C CG2 . VAL E . 88 ? 3.232 -34.785 -64.555 0.00 0 E +ATOM 19779 N N . GLY E . 89 ? 7.226 -32.313 -64.349 0.00 0 E +ATOM 19780 C CA . GLY E . 89 ? 8.150 -31.262 -64.779 0.00 0 E +ATOM 19781 C C . GLY E . 89 ? 9.621 -31.635 -64.674 0.00 0 E +ATOM 19782 O O . GLY E . 89 ? 9.969 -32.818 -64.612 0.00 0 E +ATOM 19783 N N . ILE E . 90 ? 10.488 -30.622 -64.666 0.00 0 E +ATOM 19784 C CA . ILE E . 90 ? 11.927 -30.835 -64.504 0.00 0 E +ATOM 19785 C C . ILE E . 90 ? 12.354 -30.421 -63.088 0.00 0 E +ATOM 19786 O O . ILE E . 90 ? 12.007 -29.336 -62.616 0.00 0 E +ATOM 19787 C CB . ILE E . 90 ? 12.768 -30.088 -65.573 0.00 0 E +ATOM 19788 C CG1 . ILE E . 90 ? 12.165 -30.250 -66.979 0.00 0 E +ATOM 19789 C CG2 . ILE E . 90 ? 14.213 -30.579 -65.558 0.00 0 E +ATOM 19790 C CD1 . ILE E . 90 ? 12.804 -29.380 -68.047 0.00 0 E +ATOM 19791 N N . TYR E . 91 ? 13.090 -31.300 -62.415 0.00 0 E +ATOM 19792 C CA . TYR E . 91 ? 13.536 -31.050 -61.047 0.00 0 E +ATOM 19793 C C . TYR E . 91 ? 15.028 -30.791 -61.023 0.00 0 E +ATOM 19794 O O . TYR E . 91 ? 15.839 -31.669 -61.356 0.00 0 E +ATOM 19795 C CB . TYR E . 91 ? 13.168 -32.214 -60.107 0.00 0 E +ATOM 19796 C CG . TYR E . 91 ? 11.687 -32.315 -59.835 0.00 0 E +ATOM 19797 C CD1 . TYR E . 91 ? 10.824 -32.908 -60.763 0.00 0 E +ATOM 19798 C CD2 . TYR E . 91 ? 11.141 -31.802 -58.670 0.00 0 E +ATOM 19799 C CE1 . TYR E . 91 ? 9.461 -32.991 -60.529 0.00 0 E +ATOM 19800 C CE2 . TYR E . 91 ? 9.778 -31.882 -58.429 0.00 0 E +ATOM 19801 C CZ . TYR E . 91 ? 8.943 -32.476 -59.359 0.00 0 E +ATOM 19802 O OH . TYR E . 91 ? 7.590 -32.551 -59.116 0.00 0 E +ATOM 19803 N N . PHE E . 92 ? 15.375 -29.570 -60.631 0.00 0 E +ATOM 19804 C CA . PHE E . 92 ? 16.755 -29.130 -60.583 0.00 0 E +ATOM 19805 C C . PHE E . 92 ? 17.211 -29.056 -59.150 0.00 0 E +ATOM 19806 O O . PHE E . 92 ? 16.453 -28.625 -58.275 0.00 0 E +ATOM 19807 C CB . PHE E . 92 ? 16.889 -27.730 -61.193 0.00 0 E +ATOM 19808 C CG . PHE E . 92 ? 16.733 -27.685 -62.688 0.00 0 E +ATOM 19809 C CD1 . PHE E . 92 ? 17.777 -28.063 -63.522 0.00 0 E +ATOM 19810 C CD2 . PHE E . 92 ? 15.551 -27.230 -63.259 0.00 0 E +ATOM 19811 C CE1 . PHE E . 92 ? 17.643 -27.998 -64.896 0.00 0 E +ATOM 19812 C CE2 . PHE E . 92 ? 15.407 -27.166 -64.640 0.00 0 E +ATOM 19813 C CZ . PHE E . 92 ? 16.457 -27.552 -65.458 0.00 0 E +ATOM 19814 N N . CYS E . 93 ? 18.446 -29.474 -58.908 0.00 0 E +ATOM 19815 C CA . CYS E . 93 ? 19.115 -29.118 -57.664 0.00 0 E +ATOM 19816 C C . CYS E . 93 ? 19.990 -27.904 -57.948 0.00 0 E +ATOM 19817 O O . CYS E . 93 ? 20.110 -27.490 -59.104 0.00 0 E +ATOM 19818 C CB . CYS E . 93 ? 19.917 -30.289 -57.075 0.00 0 E +ATOM 19819 S SG . CYS E . 93 ? 20.997 -31.176 -58.224 0.00 0 E +ATOM 19820 N N . LEU E . 94 ? 20.563 -27.324 -56.892 0.00 0 E +ATOM 19821 C CA . LEU E . 94 ? 21.462 -26.171 -56.988 0.00 0 E +ATOM 19822 C C . LEU E . 94 ? 22.321 -26.126 -55.739 0.00 0 E +ATOM 19823 O O . LEU E . 94 ? 21.852 -26.481 -54.665 0.00 0 E +ATOM 19824 C CB . LEU E . 94 ? 20.652 -24.875 -57.114 0.00 0 E +ATOM 19825 C CG . LEU E . 94 ? 21.274 -23.465 -57.179 0.00 0 E +ATOM 19826 C CD1 . LEU E . 94 ? 21.715 -22.961 -55.809 0.00 0 E +ATOM 19827 C CD2 . LEU E . 94 ? 22.401 -23.357 -58.193 0.00 0 E +ATOM 19828 N N . GLN E . 95 ? 23.574 -25.704 -55.867 0.00 0 E +ATOM 19829 C CA . GLN E . 95 ? 24.428 -25.549 -54.690 0.00 0 E +ATOM 19830 C C . GLN E . 95 ? 24.617 -24.078 -54.395 0.00 0 E +ATOM 19831 O O . GLN E . 95 ? 25.117 -23.330 -55.237 0.00 0 E +ATOM 19832 C CB . GLN E . 95 ? 25.771 -26.285 -54.837 0.00 0 E +ATOM 19833 C CG . GLN E . 95 ? 26.638 -25.855 -56.016 0.00 0 E +ATOM 19834 C CD . GLN E . 95 ? 27.509 -24.648 -55.713 0.00 0 E +ATOM 19835 O OE1 . GLN E . 95 ? 27.788 -24.337 -54.553 0.00 0 E +ATOM 19836 N NE2 . GLN E . 95 ? 27.933 -23.956 -56.758 0.00 0 E +ATOM 19837 N N . HIS E . 96 ? 24.186 -23.651 -53.214 0.00 0 E +ATOM 19838 C CA . HIS E . 96 ? 24.246 -22.233 -52.872 0.00 0 E +ATOM 19839 C C . HIS E . 96 ? 25.374 -21.947 -51.932 0.00 0 E +ATOM 19840 O O . HIS E . 96 ? 25.243 -21.112 -51.042 0.00 0 E +ATOM 19841 C CB . HIS E . 96 ? 22.902 -21.753 -52.317 0.00 0 E +ATOM 19842 C CG . HIS E . 96 ? 22.795 -20.251 -52.174 0.00 0 E +ATOM 19843 N ND1 . HIS E . 96 ? 22.696 -19.644 -50.978 0.00 0 E +ATOM 19844 C CD2 . HIS E . 96 ? 22.792 -19.236 -53.131 0.00 0 E +ATOM 19845 C CE1 . HIS E . 96 ? 22.628 -18.307 -51.159 0.00 0 E +ATOM 19846 N NE2 . HIS E . 96 ? 22.686 -18.062 -52.476 0.00 0 E +ATOM 19847 N N . LEU E . 97 ? 26.501 -22.631 -52.135 0.00 0 E +ATOM 19848 C CA . LEU E . 97 ? 27.643 -22.510 -51.234 0.00 0 E +ATOM 19849 C C . LEU E . 97 ? 28.832 -21.782 -51.841 0.00 0 E +ATOM 19850 O O . LEU E . 97 ? 29.443 -20.934 -51.178 0.00 0 E +ATOM 19851 C CB . LEU E . 97 ? 28.091 -23.881 -50.698 0.00 0 E +ATOM 19852 C CG . LEU E . 97 ? 28.919 -23.826 -49.400 0.00 0 E +ATOM 19853 C CD1 . LEU E . 97 ? 28.579 -24.986 -48.480 0.00 0 E +ATOM 19854 C CD2 . LEU E . 97 ? 30.422 -23.757 -49.640 0.00 0 E +ATOM 19855 N N . GLU E . 98 ? 29.177 -22.114 -53.084 0.00 0 E +ATOM 19856 C CA . GLU E . 98 ? 30.379 -21.544 -53.695 0.00 0 E +ATOM 19857 C C . GLU E . 98 ? 30.131 -20.897 -55.044 0.00 0 E +ATOM 19858 O O . GLU E . 98 ? 29.344 -21.411 -55.836 0.00 0 E +ATOM 19859 C CB . GLU E . 98 ? 31.451 -22.612 -53.836 0.00 0 E +ATOM 19860 C CG . GLU E . 98 ? 32.328 -22.786 -52.613 0.00 0 E +ATOM 19861 C CD . GLU E . 98 ? 33.372 -23.865 -52.817 0.00 0 E +ATOM 19862 O OE1 . GLU E . 98 ? 33.668 -24.201 -53.988 -1.21 0 E +ATOM 19863 O OE2 . GLU E . 98 ? 33.896 -24.379 -51.807 -1.48 0 E +ATOM 19864 N N . TYR E . 99 ? 30.809 -19.770 -55.290 -2.61 0 E +ATOM 19865 C CA . TYR E . 99 ? 30.774 -19.102 -56.596 0.00 0 E +ATOM 19866 C C . TYR E . 99 ? 31.650 -19.868 -57.580 0.00 0 E +ATOM 19867 O O . TYR E . 99 ? 32.822 -20.131 -57.288 0.00 0 E +ATOM 19868 C CB . TYR E . 99 ? 31.282 -17.657 -56.518 0.00 0 E +ATOM 19869 C CG . TYR E . 99 ? 30.460 -16.704 -55.689 0.00 0 E +ATOM 19870 C CD1 . TYR E . 99 ? 29.079 -16.593 -55.866 0.00 0 E +ATOM 19871 C CD2 . TYR E . 99 ? 31.075 -15.871 -54.747 0.00 0 E +ATOM 19872 C CE1 . TYR E . 99 ? 28.331 -15.702 -55.109 0.00 0 E +ATOM 19873 C CE2 . TYR E . 99 ? 30.337 -14.973 -53.986 0.00 0 E +ATOM 19874 C CZ . TYR E . 99 ? 28.968 -14.897 -54.170 0.00 0 E +ATOM 19875 O OH . TYR E . 99 ? 28.232 -14.019 -53.411 0.00 0 E +ATOM 19876 N N . PRO E . 100 ? 31.100 -20.212 -58.755 0.00 0 E +ATOM 19877 C CA . PRO E . 100 ? 29.752 -19.875 -59.179 0.00 0 E +ATOM 19878 C C . PRO E . 100 ? 28.737 -20.936 -58.753 0.00 0 E +ATOM 19879 O O . PRO E . 100 ? 29.090 -22.110 -58.600 0.00 0 E +ATOM 19880 C CB . PRO E . 100 ? 29.878 -19.845 -60.703 0.00 0 E +ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E +ATOM 19882 C CD . PRO E . 100 ? 31.813 -20.996 -59.780 0.00 0 E +ATOM 19883 N N . PHE E . 101 ? 27.489 -20.523 -58.565 0.00 0 E +ATOM 19884 C CA . PHE E . 101 ? 26.443 -21.459 -58.173 0.00 0 E +ATOM 19885 C C . PHE E . 101 ? 26.150 -22.401 -59.319 0.00 0 E +ATOM 19886 O O . PHE E . 101 ? 26.188 -22.003 -60.476 -6.43 0 E +ATOM 19887 C CB . PHE E . 101 ? 25.184 -20.720 -57.705 0.00 0 E +ATOM 19888 C CG . PHE E . 101 ? 25.451 -19.716 -56.617 0.00 0 E +ATOM 19889 C CD1 . PHE E . 101 ? 26.321 -20.019 -55.570 0.00 0 E +ATOM 19890 C CD2 . PHE E . 101 ? 24.845 -18.468 -56.642 0.00 0 E +ATOM 19891 C CE1 . PHE E . 101 ? 26.583 -19.098 -54.572 0.00 0 E +ATOM 19892 C CE2 . PHE E . 101 ? 25.096 -17.543 -55.640 0.00 0 E +ATOM 19893 C CZ . PHE E . 101 ? 25.962 -17.862 -54.601 0.00 0 E +ATOM 19894 N N . THR E . 102 ? 25.879 -23.657 -58.989 0.00 0 E +ATOM 19895 C CA . THR E . 102 ? 25.758 -24.694 -59.994 0.00 0 E +ATOM 19896 C C . THR E . 102 ? 24.494 -25.520 -59.814 0.00 0 E +ATOM 19897 O O . THR E . 102 ? 24.235 -26.056 -58.738 0.00 0 E +ATOM 19898 C CB . THR E . 102 ? 26.988 -25.615 -59.973 0.00 0 E +ATOM 19899 O OG1 . THR E . 102 ? 28.156 -24.834 -60.223 -5.36 0 E +ATOM 19900 C CG2 . THR E . 102 ? 26.890 -26.689 -61.045 0.00 0 E +ATOM 19901 N N . PHE E . 103 ? 23.706 -25.594 -60.880 -2.19 0 E +ATOM 19902 C CA . PHE E . 103 ? 22.634 -26.565 -60.993 0.00 0 E +ATOM 19903 C C . PHE E . 103 ? 23.193 -27.830 -61.635 0.00 0 E +ATOM 19904 O O . PHE E . 103 ? 24.161 -27.782 -62.399 -0.95 0 E +ATOM 19905 C CB . PHE E . 103 ? 21.520 -26.026 -61.891 0.00 0 E +ATOM 19906 C CG . PHE E . 103 ? 20.961 -24.700 -61.456 0.00 0 E +ATOM 19907 C CD1 . PHE E . 103 ? 19.700 -24.625 -60.871 0.00 0 E +ATOM 19908 C CD2 . PHE E . 103 ? 21.679 -23.523 -61.650 0.00 0 E +ATOM 19909 C CE1 . PHE E . 103 ? 19.173 -23.407 -60.477 0.00 0 E +ATOM 19910 C CE2 . PHE E . 103 ? 21.154 -22.304 -61.259 0.00 0 E +ATOM 19911 C CZ . PHE E . 103 ? 19.898 -22.248 -60.673 0.00 0 E +ATOM 19912 N N . GLY E . 104 ? 22.585 -28.965 -61.325 0.00 0 E +ATOM 19913 C CA . GLY E . 104 ? 22.780 -30.148 -62.141 0.00 0 E +ATOM 19914 C C . GLY E . 104 ? 21.912 -30.003 -63.375 0.00 0 E +ATOM 19915 O O . GLY E . 104 ? 21.072 -29.093 -63.457 0.00 0 E +ATOM 19916 N N . ALA E . 105 ? 22.120 -30.877 -64.353 0.00 0 E +ATOM 19917 C CA . ALA E . 105 ? 21.146 -31.001 -65.416 0.00 0 E +ATOM 19918 C C . ALA E . 105 ? 19.956 -31.602 -64.698 0.00 0 E +ATOM 19919 O O . ALA E . 105 ? 20.136 -32.405 -63.778 0.00 0 E +ATOM 19920 C CB . ALA E . 105 ? 21.653 -31.924 -66.504 0.00 0 E +ATOM 19921 N N . GLY E . 106 ? 18.748 -31.200 -65.075 -3.70 0 E +ATOM 19922 C CA . GLY E . 106 ? 17.565 -31.631 -64.332 0.00 0 E +ATOM 19923 C C . GLY E . 106 ? 17.269 -33.121 -64.400 0.00 0 E +ATOM 19924 O O . GLY E . 106 ? 18.004 -33.890 -65.025 -1.07 0 E +ATOM 19925 N N . THR E . 107 ? 16.204 -33.533 -63.717 0.00 0 E +ATOM 19926 C CA . THR E . 107 ? 15.578 -34.825 -63.979 0.00 0 E +ATOM 19927 C C . THR E . 107 ? 14.132 -34.549 -64.374 0.00 0 E +ATOM 19928 O O . THR E . 107 ? 13.403 -33.852 -63.660 0.00 0 E +ATOM 19929 C CB . THR E . 107 ? 15.623 -35.807 -62.778 0.00 0 E +ATOM 19930 O OG1 . THR E . 107 ? 14.632 -35.444 -61.808 0.00 0 E +ATOM 19931 C CG2 . THR E . 107 ? 17.014 -35.865 -62.121 0.00 0 E +ATOM 19932 N N . LYS E . 108 ? 13.731 -35.081 -65.523 0.00 0 E +ATOM 19933 C CA . LYS E . 108 ? 12.375 -34.903 -66.017 0.00 0 E +ATOM 19934 C C . LYS E . 108 ? 11.481 -35.948 -65.375 0.00 0 E +ATOM 19935 O O . LYS E . 108 ? 11.779 -37.140 -65.415 0.00 0 E +ATOM 19936 C CB . LYS E . 108 ? 12.342 -35.034 -67.544 0.00 0 E +ATOM 19937 C CG . LYS E . 108 ? 11.259 -34.219 -68.235 0.00 0 E +ATOM 19938 C CD . LYS E . 108 ? 11.555 -34.105 -69.720 0.00 0 E +ATOM 19939 C CE . LYS E . 108 ? 10.531 -33.223 -70.414 0.00 0 E +ATOM 19940 N NZ . LYS E . 108 ? 10.159 -33.737 -71.763 -2.19 0 E +ATOM 19941 N N . LEU E . 109 ? 10.390 -35.501 -64.773 0.00 0 E +ATOM 19942 C CA . LEU E . 109 ? 9.446 -36.425 -64.177 0.00 0 E +ATOM 19943 C C . LEU E . 109 ? 8.154 -36.429 -64.984 0.00 0 E +ATOM 19944 O O . LEU E . 109 ? 7.482 -35.407 -65.122 0.00 0 E +ATOM 19945 C CB . LEU E . 109 ? 9.203 -36.087 -62.696 0.00 0 E +ATOM 19946 C CG . LEU E . 109 ? 8.186 -36.878 -61.862 0.00 0 E +ATOM 19947 C CD1 . LEU E . 109 ? 8.585 -36.879 -60.393 0.00 0 E +ATOM 19948 C CD2 . LEU E . 109 ? 6.775 -36.329 -62.027 0.00 0 E +ATOM 19949 N N . GLU E . 110 ? 7.826 -37.601 -65.515 0.00 0 E +ATOM 19950 C CA . GLU E . 110 ? 6.582 -37.817 -66.248 0.00 0 E +ATOM 19951 C C . GLU E . 110 ? 5.804 -39.044 -65.730 0.00 0 E +ATOM 19952 O O . GLU E . 110 ? 6.347 -39.888 -64.995 0.00 0 E +ATOM 19953 C CB . GLU E . 110 ? 6.862 -37.908 -67.755 0.00 0 E +ATOM 19954 C CG . GLU E . 110 ? 8.174 -38.592 -68.119 0.00 0 E +ATOM 19955 C CD . GLU E . 110 ? 8.824 -38.009 -69.366 0.00 0 E +ATOM 19956 O OE1 . GLU E . 110 ? 8.297 -37.020 -69.935 -3.21 0 E +ATOM 19957 O OE2 . GLU E . 110 ? 9.873 -38.546 -69.776 -2.14 0 E +ATOM 19958 N N . LEU E . 111 ? 4.532 -39.135 -66.114 0.00 0 E +ATOM 19959 C CA . LEU E . 111 ? 3.659 -40.189 -65.612 0.00 0 E +ATOM 19960 C C . LEU E . 111 ? 3.772 -41.499 -66.393 0.00 0 E +ATOM 19961 O O . LEU E . 111 ? 3.984 -41.489 -67.604 0.00 0 E +ATOM 19962 C CB . LEU E . 111 ? 2.211 -39.703 -65.590 0.00 0 E +ATOM 19963 C CG . LEU E . 111 ? 1.962 -38.364 -64.889 0.00 0 E +ATOM 19964 C CD1 . LEU E . 111 ? 0.530 -37.895 -65.140 0.00 0 E +ATOM 19965 C CD2 . LEU E . 111 ? 2.294 -38.427 -63.400 0.00 0 E +ATOM 19966 N N . LYS E . 112 ? 3.638 -42.621 -65.691 0.00 0 E +ATOM 19967 C CA . LYS E . 112 ? 3.629 -43.936 -66.326 0.00 0 E +ATOM 19968 C C . LYS E . 112 ? 2.210 -44.315 -66.740 0.00 0 E +ATOM 19969 O O . LYS E . 112 ? 1.231 -43.758 -66.231 -3.21 0 E +ATOM 19970 C CB . LYS E . 112 ? 4.227 -44.993 -65.402 0.00 0 E +ATOM 19971 C CG . LYS E . 112 ? 4.854 -46.181 -66.113 0.00 0 E +ATOM 19972 C CD . LYS E . 112 ? 5.400 -47.157 -65.087 0.00 0 E +ATOM 19973 C CE . LYS E . 112 ? 6.627 -47.871 -65.613 0.00 0 E +ATOM 19974 N NZ . LYS E . 112 ? 7.682 -47.846 -64.563 -1.01 0 E +ATOM 19975 N N . ARG E . 113 ? 2.108 -45.278 -67.652 -1.09 0 E +ATOM 19976 C CA . ARG E . 113 ? 0.880 -45.518 -68.401 0.00 0 E +ATOM 19977 C C . ARG E . 113 ? 0.964 -46.851 -69.142 0.00 0 E +ATOM 19978 O O . ARG E . 113 ? 2.026 -47.483 -69.182 -1.88 0 E +ATOM 19979 C CB . ARG E . 113 ? 0.697 -44.379 -69.409 0.00 0 E +ATOM 19980 C CG . ARG E . 113 ? -0.618 -44.367 -70.152 0.00 0 E +ATOM 19981 C CD . ARG E . 113 ? -0.402 -43.844 -71.557 0.00 0 E +ATOM 19982 N NE . ARG E . 113 ? -1.660 -43.681 -72.279 0.00 0 E +ATOM 19983 C CZ . ARG E . 113 ? -2.323 -44.672 -72.860 0.00 0 E +ATOM 19984 N NH1 . ARG E . 113 ? -1.863 -45.916 -72.798 -1.09 0 E +ATOM 19985 N NH2 . ARG E . 113 ? -3.456 -44.415 -73.499 0.00 0 E +ATOM 19986 N N . ALA E . 114 ? -0.159 -47.273 -69.723 -1.09 0 E +ATOM 19987 C CA . ALA E . 114 ? -0.208 -48.445 -70.601 0.00 0 E +ATOM 19988 C C . ALA E . 114 ? 0.528 -48.144 -71.901 0.00 0 E +ATOM 19989 O O . ALA E . 114 ? 0.343 -47.074 -72.490 0.00 0 E +ATOM 19990 C CB . ALA E . 114 ? -1.651 -48.830 -70.892 0.00 0 E +ATOM 19991 N N . ASP E . 115 ? 1.371 -49.079 -72.334 0.00 0 E +ATOM 19992 C CA . ASP E . 115 ? 2.055 -48.961 -73.619 0.00 0 E +ATOM 19993 C C . ASP E . 115 ? 0.998 -48.775 -74.704 0.00 0 E +ATOM 19994 O O . ASP E . 115 ? -0.086 -49.352 -74.623 0.00 0 E +ATOM 19995 C CB . ASP E . 115 ? 2.924 -50.197 -73.906 0.00 0 E +ATOM 19996 C CG . ASP E . 115 ? 4.140 -50.308 -72.980 0.00 0 E +ATOM 19997 O OD1 . ASP E . 115 ? 4.362 -49.419 -72.125 -5.09 0 E +ATOM 19998 O OD2 . ASP E . 115 ? 4.890 -51.300 -73.107 -4.69 0 E +ATOM 19999 N N . ALA E . 116 ? 1.300 -47.932 -75.686 0.00 0 E +ATOM 20000 C CA . ALA E . 116 ? 0.380 -47.651 -76.778 0.00 0 E +ATOM 20001 C C . ALA E . 116 ? 1.169 -47.502 -78.061 0.00 0 E +ATOM 20002 O O . ALA E . 116 ? 2.292 -46.999 -78.054 0.00 0 E +ATOM 20003 C CB . ALA E . 116 ? -0.420 -46.392 -76.500 0.00 0 E +ATOM 20004 N N . ALA E . 117 ? 0.571 -47.948 -79.160 0.00 0 E +ATOM 20005 C CA . ALA E . 117 ? 1.201 -47.916 -80.464 0.00 0 E +ATOM 20006 C C . ALA E . 117 ? 0.839 -46.642 -81.233 0.00 0 E +ATOM 20007 O O . ALA E . 117 ? -0.316 -46.200 -81.222 -2.14 0 E +ATOM 20008 C CB . ALA E . 117 ? 0.811 -49.151 -81.260 0.00 0 E +ATOM 20009 N N . PRO E . 118 ? 1.833 -46.044 -81.905 0.00 0 E +ATOM 20010 C CA . PRO E . 118 ? 1.600 -44.859 -82.716 0.00 0 E +ATOM 20011 C C . PRO E . 118 ? 0.632 -45.103 -83.851 0.00 0 E +ATOM 20012 O O . PRO E . 118 ? 0.560 -46.209 -84.374 -1.48 0 E +ATOM 20013 C CB . PRO E . 118 ? 2.982 -44.543 -83.296 0.00 0 E +ATOM 20014 C CG . PRO E . 118 ? 3.811 -45.757 -83.045 0.00 0 E +ATOM 20015 C CD . PRO E . 118 ? 3.266 -46.358 -81.796 0.00 0 E +ATOM 20016 N N . THR E . 119 ? -0.105 -44.057 -84.205 0.00 0 E +ATOM 20017 C CA . THR E . 119 ? -0.931 -44.015 -85.401 0.00 0 E +ATOM 20018 C C . THR E . 119 ? -0.187 -43.200 -86.472 0.00 0 E +ATOM 20019 O O . THR E . 119 ? -0.213 -41.957 -86.475 0.00 0 E +ATOM 20020 C CB . THR E . 119 ? -2.267 -43.338 -85.091 0.00 0 E +ATOM 20021 O OG1 . THR E . 119 ? -2.756 -43.823 -83.835 -6.43 0 E +ATOM 20022 C CG2 . THR E . 119 ? -3.283 -43.586 -86.208 0.00 0 E +ATOM 20023 N N . VAL E . 120 ? 0.475 -43.916 -87.378 -2.19 0 E +ATOM 20024 C CA . VAL E . 120 ? 1.378 -43.317 -88.344 0.00 0 E +ATOM 20025 C C . VAL E . 120 ? 0.639 -42.950 -89.626 0.00 0 E +ATOM 20026 O O . VAL E . 120 ? -0.133 -43.749 -90.147 0.00 0 E +ATOM 20027 C CB . VAL E . 120 ? 2.544 -44.270 -88.628 0.00 0 E +ATOM 20028 C CG1 . VAL E . 120 ? 3.534 -43.659 -89.606 0.00 0 E +ATOM 20029 C CG2 . VAL E . 120 ? 3.235 -44.647 -87.324 0.00 0 E +ATOM 20030 N N . SER E . 121 ? 0.869 -41.732 -90.118 0.00 0 E +ATOM 20031 C CA . SER E . 121 ? 0.231 -41.231 -91.338 0.00 0 E +ATOM 20032 C C . SER E . 121 ? 1.254 -40.442 -92.128 0.00 0 E +ATOM 20033 O O . SER E . 121 ? 2.116 -39.783 -91.537 0.00 0 E +ATOM 20034 C CB . SER E . 121 ? -0.928 -40.312 -90.990 0.00 0 E +ATOM 20035 O OG . SER E . 121 ? -1.530 -40.714 -89.778 -1.07 0 E +ATOM 20036 N N . ILE E . 122 ? 1.164 -40.512 -93.456 -0.42 0 E +ATOM 20037 C CA . ILE E . 122 ? 2.164 -39.893 -94.323 0.00 0 E +ATOM 20038 C C . ILE E . 122 ? 1.477 -39.051 -95.377 0.00 0 E +ATOM 20039 O O . ILE E . 122 ? 0.489 -39.462 -95.960 -1.07 0 E +ATOM 20040 C CB . ILE E . 122 ? 3.112 -40.937 -94.968 0.00 0 E +ATOM 20041 C CG1 . ILE E . 122 ? 4.407 -40.266 -95.447 0.00 0 E +ATOM 20042 C CG2 . ILE E . 122 ? 2.418 -41.699 -96.091 0.00 0 E +ATOM 20043 C CD1 . ILE E . 122 ? 5.494 -41.226 -95.892 0.00 0 E +ATOM 20044 N N . PHE E . 123 ? 2.004 -37.865 -95.619 0.00 0 E +ATOM 20045 C CA . PHE E . 123 ? 1.356 -36.940 -96.524 0.00 0 E +ATOM 20046 C C . PHE E . 123 ? 2.343 -36.497 -97.588 0.00 0 E +ATOM 20047 O O . PHE E . 123 ? 3.511 -36.228 -97.283 0.00 0 E +ATOM 20048 C CB . PHE E . 123 ? 0.809 -35.732 -95.757 0.00 0 E +ATOM 20049 C CG . PHE E . 123 ? -0.145 -36.095 -94.652 0.00 0 E +ATOM 20050 C CD1 . PHE E . 123 ? 0.327 -36.564 -93.425 0.00 0 E +ATOM 20051 C CD2 . PHE E . 123 ? -1.519 -35.964 -94.837 0.00 0 E +ATOM 20052 C CE1 . PHE E . 123 ? -0.554 -36.908 -92.415 0.00 0 E +ATOM 20053 C CE2 . PHE E . 123 ? -2.409 -36.297 -93.824 0.00 0 E +ATOM 20054 C CZ . PHE E . 123 ? -1.924 -36.767 -92.611 0.00 0 E +ATOM 20055 N N . PRO E . 124 ? 1.883 -36.441 -98.847 0.00 0 E +ATOM 20056 C CA . PRO E . 124 ? 2.695 -35.974 -99.958 0.00 0 E +ATOM 20057 C C . PRO E . 124 ? 2.868 -34.464 -99.950 0.00 0 E +ATOM 20058 O O . PRO E . 124 ? 2.055 -33.761 -99.348 0.00 0 E +ATOM 20059 C CB . PRO E . 124 ? 1.862 -36.369-101.172 0.00 0 E +ATOM 20060 C CG . PRO E . 124 ? 0.461 -36.363-100.680 0.00 0 E +ATOM 20061 C CD . PRO E . 124 ? 0.581 -36.947 -99.308 0.00 0 E +ATOM 20062 N N . PRO E . 125 ? 3.920 -33.962-100.622 0.00 0 E +ATOM 20063 C CA . PRO E . 125 ? 3.997 -32.527-100.869 0.00 0 E +ATOM 20064 C C . PRO E . 125 ? 2.744 -32.072-101.588 0.00 0 E +ATOM 20065 O O . PRO E . 125 ? 2.167 -32.832-102.359 -1.88 0 E +ATOM 20066 C CB . PRO E . 125 ? 5.206 -32.394-101.802 0.00 0 E +ATOM 20067 C CG . PRO E . 125 ? 6.065 -33.568-101.474 0.00 0 E +ATOM 20068 C CD . PRO E . 125 ? 5.117 -34.676-101.112 0.00 0 E +ATOM 20069 N N . SER E . 126 ? 2.318 -30.848-101.315 0.00 0 E +ATOM 20070 C CA . SER E . 126 ? 1.171 -30.278-101.996 0.00 0 E +ATOM 20071 C C . SER E . 126 ? 1.602 -29.636-103.309 0.00 0 E +ATOM 20072 O O . SER E . 126 ? 2.790 -29.365-103.521 0.00 0 E +ATOM 20073 C CB . SER E . 126 ? 0.480 -29.252-101.101 0.00 0 E +ATOM 20074 O OG . SER E . 126 ? 1.429 -28.337-100.587 0.00 0 E +ATOM 20075 N N . SER E . 127 ? 0.622 -29.422-104.185 0.00 0 E +ATOM 20076 C CA . SER E . 127 ? 0.806 -28.712-105.452 0.00 0 E +ATOM 20077 C C . SER E . 127 ? 1.323 -27.309-105.174 0.00 0 E +ATOM 20078 O O . SER E . 127 ? 2.300 -26.865-105.776 0.00 0 E +ATOM 20079 C CB . SER E . 127 ? -0.529 -28.639-106.198 0.00 0 E +ATOM 20080 O OG . SER E . 127 ? -1.578 -28.278-105.309 0.00 0 E +ATOM 20081 N N . GLU E . 128 ? 0.636 -26.632-104.255 0.00 0 E +ATOM 20082 C CA . GLU E . 128 ? 1.068 -25.372-103.654 0.00 0 E +ATOM 20083 C C . GLU E . 128 ? 2.583 -25.309-103.433 0.00 0 E +ATOM 20084 O O . GLU E . 128 ? 3.250 -24.416-103.956 -2.28 0 E +ATOM 20085 C CB . GLU E . 128 ? 0.348 -25.185-102.312 0.00 0 E +ATOM 20086 C CG . GLU E . 128 ? -1.014 -24.526-102.401 0.00 0 E +ATOM 20087 C CD . GLU E . 128 ? -0.952 -23.043-102.090 0.00 0 E +ATOM 20088 O OE1 . GLU E . 128 ? -1.383 -22.239-102.947 -3.35 0 E +ATOM 20089 O OE2 . GLU E . 128 ? -0.468 -22.681-100.991 -2.28 0 E +ATOM 20090 N N . GLN E . 129 ? 3.111 -26.262-102.667 0.00 0 E +ATOM 20091 C CA . GLN E . 129 ? 4.530 -26.295-102.334 0.00 0 E +ATOM 20092 C C . GLN E . 129 ? 5.415 -26.607-103.530 0.00 0 E +ATOM 20093 O O . GLN E . 129 ? 6.530 -26.092-103.627 0.00 0 E +ATOM 20094 C CB . GLN E . 129 ? 4.804 -27.297-101.216 0.00 0 E +ATOM 20095 C CG . GLN E . 129 ? 6.240 -27.263-100.703 0.00 0 E +ATOM 20096 C CD . GLN E . 129 ? 6.492 -28.224 -99.559 0.00 0 E +ATOM 20097 O OE1 . GLN E . 129 ? 7.562 -28.192 -98.947 -2.14 0 E +ATOM 20098 N NE2 . GLN E . 129 ? 5.503 -29.082 -99.254 0.00 0 E +ATOM 20099 N N . LEU E . 130 ? 4.932 -27.451-104.435 0.00 0 E +ATOM 20100 C CA . LEU E . 130 ? 5.713 -27.800-105.627 0.00 0 E +ATOM 20101 C C . LEU E . 130 ? 5.929 -26.585-106.536 0.00 0 E +ATOM 20102 O O . LEU E . 130 ? 7.024 -26.389-107.063 0.00 0 E +ATOM 20103 C CB . LEU E . 130 ? 5.084 -28.975-106.387 0.00 0 E +ATOM 20104 C CG . LEU E . 130 ? 5.062 -30.314-105.641 0.00 0 E +ATOM 20105 C CD1 . LEU E . 130 ? 4.098 -31.266-106.321 0.00 0 E +ATOM 20106 C CD2 . LEU E . 130 ? 6.450 -30.935-105.506 0.00 0 E +ATOM 20107 N N . THR E . 131 ? 4.889 -25.765-106.683 -1.09 0 E +ATOM 20108 C CA . THR E . 131 ? 4.973 -24.503-107.413 0.00 0 E +ATOM 20109 C C . THR E . 131 ? 6.152 -23.650-106.940 0.00 0 E +ATOM 20110 O O . THR E . 131 ? 6.883 -23.095-107.760 0.00 0 E +ATOM 20111 C CB . THR E . 131 ? 3.652 -23.715-107.294 0.00 0 E +ATOM 20112 O OG1 . THR E . 131 ? 2.605 -24.472-107.908 -0.81 0 E +ATOM 20113 C CG2 . THR E . 131 ? 3.744 -22.344-107.968 0.00 0 E +ATOM 20114 N N . SER E . 132 ? 6.345 -23.572-105.624 0.00 0 E +ATOM 20115 C CA . SER E . 132 ? 7.387 -22.725-105.041 0.00 0 E +ATOM 20116 C C . SER E . 132 ? 8.795 -23.273-105.255 0.00 0 E +ATOM 20117 O O . SER E . 132 ? 9.772 -22.536-105.140 0.00 0 E +ATOM 20118 C CB . SER E . 132 ? 7.130 -22.487-103.550 0.00 0 E +ATOM 20119 O OG . SER E . 132 ? 7.495 -23.613-102.775 0.00 0 E +ATOM 20120 N N . GLY E . 133 ? 8.900 -24.563-105.556 0.00 0 E +ATOM 20121 C CA . GLY E . 133 ? 10.195 -25.155-105.865 0.00 0 E +ATOM 20122 C C . GLY E . 133 ? 10.701 -26.156-104.849 0.00 0 E +ATOM 20123 O O . GLY E . 133 ? 11.776 -26.729-105.039 -1.88 0 E +ATOM 20124 N N . GLY E . 134 ? 9.932 -26.380-103.781 0.00 0 E +ATOM 20125 C CA . GLY E . 134 ? 10.315 -27.344-102.744 0.00 0 E +ATOM 20126 C C . GLY E . 134 ? 9.388 -28.541-102.601 0.00 0 E +ATOM 20127 O O . GLY E . 134 ? 8.260 -28.534-103.114 0.00 0 E +ATOM 20128 N N . ALA E . 135 ? 9.860 -29.570-101.897 0.00 0 E +ATOM 20129 C CA . ALA E . 135 ? 9.043 -30.757-101.637 0.00 0 E +ATOM 20130 C C . ALA E . 135 ? 9.175 -31.327-100.218 0.00 0 E +ATOM 20131 O O . ALA E . 135 ? 10.244 -31.832 -99.825 0.00 0 E +ATOM 20132 C CB . ALA E . 135 ? 9.348 -31.830-102.667 0.00 0 E +ATOM 20133 N N . SER E . 136 ? 8.085 -31.268 -99.455 0.00 0 E +ATOM 20134 C CA . SER E . 136 ? 8.093 -31.837 -98.098 0.00 0 E +ATOM 20135 C C . SER E . 136 ? 7.116 -32.992 -97.900 0.00 0 E +ATOM 20136 O O . SER E . 136 ? 5.921 -32.884 -98.207 0.00 0 E +ATOM 20137 C CB . SER E . 136 ? 7.884 -30.761 -97.028 0.00 0 E +ATOM 20138 O OG . SER E . 136 ? 9.062 -29.993 -96.861 0.00 0 E +ATOM 20139 N N . VAL E . 137 ? 7.653 -34.099 -97.390 0.00 0 E +ATOM 20140 C CA . VAL E . 137 ? 6.864 -35.279 -97.065 0.00 0 E +ATOM 20141 C C . VAL E . 137 ? 6.726 -35.331 -95.548 0.00 0 E +ATOM 20142 O O . VAL E . 137 ? 7.730 -35.417 -94.831 0.00 0 E +ATOM 20143 C CB . VAL E . 137 ? 7.541 -36.565 -97.586 0.00 0 E +ATOM 20144 C CG1 . VAL E . 137 ? 6.595 -37.757 -97.491 0.00 0 E +ATOM 20145 C CG2 . VAL E . 137 ? 8.006 -36.372 -99.020 0.00 0 E +ATOM 20146 N N . VAL E . 138 ? 5.488 -35.264 -95.061 0.00 0 E +ATOM 20147 C CA . VAL E . 138 ? 5.235 -35.188 -93.621 0.00 0 E +ATOM 20148 C C . VAL E . 138 ? 4.727 -36.515 -93.082 0.00 0 E +ATOM 20149 O O . VAL E . 138 ? 3.849 -37.139 -93.682 0.00 0 E +ATOM 20150 C CB . VAL E . 138 ? 4.230 -34.066 -93.270 0.00 0 E +ATOM 20151 C CG1 . VAL E . 138 ? 4.063 -33.937 -91.762 0.00 0 E +ATOM 20152 C CG2 . VAL E . 138 ? 4.689 -32.743 -93.858 0.00 0 E +ATOM 20153 N N . CYS E . 139 ? 5.280 -36.927 -91.942 0.00 0 E +ATOM 20154 C CA . CYS E . 139 ? 4.902 -38.172 -91.271 0.00 0 E +ATOM 20155 C C . CYS E . 139 ? 4.565 -37.912 -89.795 0.00 0 E +ATOM 20156 O O . CYS E . 139 ? 5.465 -37.712 -88.991 0.00 0 E +ATOM 20157 C CB . CYS E . 139 ? 6.062 -39.159 -91.400 0.00 0 E +ATOM 20158 S SG . CYS E . 139 ? 5.802 -40.855 -90.835 0.00 0 E +ATOM 20159 N N . PHE E . 140 ? 3.278 -37.894 -89.440 0.00 0 E +ATOM 20160 C CA . PHE E . 140 ? 2.864 -37.814 -88.020 0.00 0 E +ATOM 20161 C C . PHE E . 140 ? 2.824 -39.194 -87.344 0.00 0 E +ATOM 20162 O O . PHE E . 140 ? 2.250 -40.128 -87.902 0.00 0 E +ATOM 20163 C CB . PHE E . 140 ? 1.470 -37.204 -87.879 0.00 0 E +ATOM 20164 C CG . PHE E . 140 ? 1.333 -35.827 -88.448 0.00 0 E +ATOM 20165 C CD1 . PHE E . 140 ? 2.005 -34.751 -87.885 0.00 0 E +ATOM 20166 C CD2 . PHE E . 140 ? 0.485 -35.597 -89.522 0.00 0 E +ATOM 20167 C CE1 . PHE E . 140 ? 1.864 -33.474 -88.409 0.00 0 E +ATOM 20168 C CE2 . PHE E . 140 ? 0.335 -34.322 -90.055 0.00 0 E +ATOM 20169 C CZ . PHE E . 140 ? 1.028 -33.259 -89.500 0.00 0 E +ATOM 20170 N N . LEU E . 141 ? 3.432 -39.314 -86.159 0.00 0 E +ATOM 20171 C CA . LEU E . 141 ? 3.248 -40.476 -85.261 0.00 0 E +ATOM 20172 C C . LEU E . 141 ? 2.568 -39.999 -83.951 0.00 0 E +ATOM 20173 O O . LEU E . 141 ? 3.153 -39.228 -83.186 0.00 0 E +ATOM 20174 C CB . LEU E . 141 ? 4.587 -41.155 -84.949 0.00 0 E +ATOM 20175 C CG . LEU E . 141 ? 5.748 -41.198 -85.955 0.00 0 E +ATOM 20176 C CD1 . LEU E . 141 ? 6.855 -42.113 -85.471 0.00 0 E +ATOM 20177 C CD2 . LEU E . 141 ? 5.325 -41.667 -87.328 0.00 0 E +ATOM 20178 N N . ASN E . 142 ? 1.354 -40.472 -83.669 0.00 0 E +ATOM 20179 C CA . ASN E . 142 ? 0.476 -39.702 -82.778 0.00 0 E +ATOM 20180 C C . ASN E . 142 ? 0.311 -39.934 -81.270 0.00 0 E +ATOM 20181 O O . ASN E . 142 ? 0.593 -39.033 -80.484 0.00 0 E +ATOM 20182 C CB . ASN E . 142 ? -0.863 -39.400 -83.451 0.00 0 E +ATOM 20183 C CG . ASN E . 142 ? -0.759 -38.222 -84.397 0.00 0 E +ATOM 20184 O OD1 . ASN E . 142 ? 0.307 -37.608 -84.510 0.00 0 E +ATOM 20185 N ND2 . ASN E . 142 ? -1.850 -37.904 -85.084 -2.19 0 E +ATOM 20186 N N . ASN E . 143 ? -0.181 -41.084 -80.841 0.00 0 E +ATOM 20187 C CA . ASN E . 143 ? -0.490 -41.192 -79.420 0.00 0 E +ATOM 20188 C C . ASN E . 143 ? 0.114 -42.443 -78.813 0.00 0 E +ATOM 20189 O O . ASN E . 143 ? -0.517 -43.494 -78.771 -2.14 0 E +ATOM 20190 C CB . ASN E . 143 ? -2.006 -41.126 -79.164 0.00 0 E +ATOM 20191 C CG . ASN E . 143 ? -2.744 -40.194 -80.128 0.00 0 E +ATOM 20192 O OD1 . ASN E . 143 ? -2.621 -38.970 -80.064 -2.55 0 E +ATOM 20193 N ND2 . ASN E . 143 ? -3.543 -40.781 -81.011 -3.45 0 E +ATOM 20194 N N . PHE E . 144 ? 1.338 -42.334 -78.326 0.00 0 E +ATOM 20195 C CA . PHE E . 144 ? 2.047 -43.524 -77.891 0.00 0 E +ATOM 20196 C C . PHE E . 144 ? 2.766 -43.376 -76.555 0.00 0 E +ATOM 20197 O O . PHE E . 144 ? 3.023 -42.266 -76.098 0.00 0 E +ATOM 20198 C CB . PHE E . 144 ? 3.032 -43.966 -78.979 0.00 0 E +ATOM 20199 C CG . PHE E . 144 ? 3.882 -42.851 -79.522 0.00 0 E +ATOM 20200 C CD1 . PHE E . 144 ? 5.164 -42.647 -79.041 0.00 0 E +ATOM 20201 C CD2 . PHE E . 144 ? 3.398 -42.009 -80.514 0.00 0 E +ATOM 20202 C CE1 . PHE E . 144 ? 5.953 -41.623 -79.534 0.00 0 E +ATOM 20203 C CE2 . PHE E . 144 ? 4.183 -40.981 -81.013 0.00 0 E +ATOM 20204 C CZ . PHE E . 144 ? 5.461 -40.789 -80.524 0.00 0 E +ATOM 20205 N N . TYR E . 145 ? 3.064 -44.513 -75.937 0.00 0 E +ATOM 20206 C CA . TYR E . 145 ? 3.870 -44.579 -74.730 0.00 0 E +ATOM 20207 C C . TYR E . 145 ? 4.636 -45.905 -74.828 0.00 0 E +ATOM 20208 O O . TYR E . 145 ? 4.072 -46.905 -75.288 0.00 0 E +ATOM 20209 C CB . TYR E . 145 ? 2.992 -44.505 -73.453 0.00 0 E +ATOM 20210 C CG . TYR E . 145 ? 3.811 -44.511 -72.173 0.00 0 E +ATOM 20211 C CD1 . TYR E . 145 ? 4.215 -43.319 -71.565 0.00 0 E +ATOM 20212 C CD2 . TYR E . 145 ? 4.223 -45.712 -71.597 0.00 0 E +ATOM 20213 C CE1 . TYR E . 145 ? 5.002 -43.327 -70.421 0.00 0 E +ATOM 20214 C CE2 . TYR E . 145 ? 5.010 -45.728 -70.459 0.00 0 E +ATOM 20215 C CZ . TYR E . 145 ? 5.393 -44.537 -69.875 0.00 0 E +ATOM 20216 O OH . TYR E . 145 ? 6.167 -44.581 -68.742 -2.14 0 E +ATOM 20217 N N . PRO E . 146 ? 5.928 -45.924 -74.438 0.00 0 E +ATOM 20218 C CA . PRO E . 146 ? 6.830 -44.883 -73.906 0.00 0 E +ATOM 20219 C C . PRO E . 146 ? 7.137 -43.711 -74.858 0.00 0 E +ATOM 20220 O O . PRO E . 146 ? 6.822 -43.778 -76.055 0.00 0 E +ATOM 20221 C CB . PRO E . 146 ? 8.132 -45.651 -73.611 0.00 0 E +ATOM 20222 C CG . PRO E . 146 ? 7.765 -47.089 -73.611 0.00 0 E +ATOM 20223 C CD . PRO E . 146 ? 6.613 -47.224 -74.555 0.00 0 E +ATOM 20224 N N . LYS E . 147 ? 7.746 -42.654 -74.301 -2.19 0 E +ATOM 20225 C CA . LYS E . 147 ? 8.225 -41.473 -75.042 0.00 0 E +ATOM 20226 C C . LYS E . 147 ? 9.479 -41.862 -75.794 0.00 0 E +ATOM 20227 O O . LYS E . 147 ? 10.548 -41.297 -75.578 -2.28 0 E +ATOM 20228 C CB . LYS E . 147 ? 8.579 -40.338 -74.067 0.00 0 E +ATOM 20229 C CG . LYS E . 147 ? 9.899 -40.509 -73.290 0.00 0 E +ATOM 20230 C CD . LYS E . 147 ? 10.311 -39.265 -72.506 0.00 0 E +ATOM 20231 C CE . LYS E . 147 ? 10.562 -38.044 -73.395 0.00 0 E +ATOM 20232 N NZ . LYS E . 147 ? 10.531 -36.745 -72.654 0.00 0 E +ATOM 20233 N N . ASP E . 148 ? 9.370 -42.836 -76.675 0.00 0 E +ATOM 20234 C CA . ASP E . 148 ? 10.550 -43.602 -76.966 0.00 0 E +ATOM 20235 C C . ASP E . 148 ? 10.451 -44.280 -78.302 0.00 0 E +ATOM 20236 O O . ASP E . 148 ? 10.518 -45.504 -78.399 -5.76 0 E +ATOM 20237 C CB . ASP E . 148 ? 10.699 -44.643 -75.869 0.00 0 E +ATOM 20238 C CG . ASP E . 148 ? 12.071 -44.687 -75.312 0.00 0 E +ATOM 20239 O OD1 . ASP E . 148 ? 12.995 -44.244 -76.018 -4.69 0 E +ATOM 20240 O OD2 . ASP E . 148 ? 12.221 -45.165 -74.170 -0.54 0 E +ATOM 20241 N N . ILE E . 149 ? 10.283 -43.465 -79.333 0.00 0 E +ATOM 20242 C CA . ILE E . 149 ? 10.109 -43.944 -80.691 0.00 0 E +ATOM 20243 C C . ILE E . 149 ? 11.378 -43.698 -81.519 0.00 0 E +ATOM 20244 O O . ILE E . 149 ? 12.335 -43.078 -81.041 -1.62 0 E +ATOM 20245 C CB . ILE E . 149 ? 8.888 -43.257 -81.315 0.00 0 E +ATOM 20246 C CG1 . ILE E . 149 ? 8.297 -44.108 -82.438 0.00 0 E +ATOM 20247 C CG2 . ILE E . 149 ? 9.236 -41.836 -81.741 0.00 0 E +ATOM 20248 C CD1 . ILE E . 149 ? 6.798 -43.952 -82.553 0.00 0 E +ATOM 20249 N N . ASN E . 150 ? 11.389 -44.197 -82.749 0.00 0 E +ATOM 20250 C CA . ASN E . 150 ? 12.544 -44.043 -83.627 0.00 0 E +ATOM 20251 C C . ASN E . 150 ? 12.226 -44.197 -85.128 0.00 0 E +ATOM 20252 O O . ASN E . 150 ? 11.855 -45.281 -85.584 0.00 0 E +ATOM 20253 C CB . ASN E . 150 ? 13.648 -45.010 -83.207 0.00 0 E +ATOM 20254 C CG . ASN E . 150 ? 14.776 -45.038 -84.189 0.00 0 E +ATOM 20255 O OD1 . ASN E . 150 ? 15.532 -44.077 -84.306 0.00 0 E +ATOM 20256 N ND2 . ASN E . 150 ? 14.880 -46.127 -84.934 -3.45 0 E +ATOM 20257 N N . VAL E . 151 ? 12.398 -43.120 -85.892 -1.09 0 E +ATOM 20258 C CA . VAL E . 151 ? 12.034 -43.120 -87.318 0.00 0 E +ATOM 20259 C C . VAL E . 151 ? 13.211 -43.233 -88.292 0.00 0 E +ATOM 20260 O O . VAL E . 151 ? 14.183 -42.471 -88.199 -0.54 0 E +ATOM 20261 C CB . VAL E . 151 ? 11.228 -41.876 -87.693 0.00 0 E +ATOM 20262 C CG1 . VAL E . 151 ? 10.556 -42.075 -89.036 0.00 0 E +ATOM 20263 C CG2 . VAL E . 151 ? 10.195 -41.581 -86.625 0.00 0 E +ATOM 20264 N N . LYS E . 152 ? 13.106 -44.192 -89.217 0.00 0 E +ATOM 20265 C CA . LYS E . 152 ? 13.952 -44.253 -90.405 0.00 0 E +ATOM 20266 C C . LYS E . 152 ? 13.134 -43.688 -91.537 0.00 0 E +ATOM 20267 O O . LYS E . 152 ? 11.919 -43.836 -91.545 0.00 0 E +ATOM 20268 C CB . LYS E . 152 ? 14.292 -45.693 -90.769 0.00 0 E +ATOM 20269 C CG . LYS E . 152 ? 15.429 -46.336 -89.997 0.00 0 E +ATOM 20270 C CD . LYS E . 152 ? 15.841 -47.641 -90.674 0.00 0 E +ATOM 20271 C CE . LYS E . 152 ? 16.404 -48.658 -89.686 0.00 0 E +ATOM 20272 N NZ . LYS E . 152 ? 17.715 -48.266 -89.090 -5.21 0 E +ATOM 20273 N N . TRP E . 153 ? 13.785 -43.020 -92.480 -1.09 0 E +ATOM 20274 C CA . TRP E . 153 ? 13.156 -42.683 -93.757 0.00 0 E +ATOM 20275 C C . TRP E . 153 ? 13.710 -43.557 -94.844 0.00 0 E +ATOM 20276 O O . TRP E . 153 ? 14.885 -43.936 -94.806 0.00 0 E +ATOM 20277 C CB . TRP E . 153 ? 13.384 -41.227 -94.100 0.00 0 E +ATOM 20278 C CG . TRP E . 153 ? 12.346 -40.307 -93.515 0.00 0 E +ATOM 20279 C CD1 . TRP E . 153 ? 12.422 -39.584 -92.328 0.00 0 E +ATOM 20280 C CD2 . TRP E . 153 ? 11.030 -39.975 -94.078 0.00 0 E +ATOM 20281 N NE1 . TRP E . 153 ? 11.289 -38.837 -92.132 0.00 0 E +ATOM 20282 C CE2 . TRP E . 153 ? 10.407 -39.032 -93.136 0.00 0 E +ATOM 20283 C CE3 . TRP E . 153 ? 10.328 -40.353 -95.219 0.00 0 E +ATOM 20284 C CZ2 . TRP E . 153 ? 9.140 -38.514 -93.346 0.00 0 E +ATOM 20285 C CZ3 . TRP E . 153 ? 9.051 -39.813 -95.422 0.00 0 E +ATOM 20286 C CH2 . TRP E . 153 ? 8.476 -38.915 -94.506 0.00 0 E +ATOM 20287 N N . LYS E . 154 ? 12.872 -43.908 -95.814 0.00 0 E +ATOM 20288 C CA . LYS E . 154 ? 13.308 -44.705 -96.961 0.00 0 E +ATOM 20289 C C . LYS E . 154 ? 12.772 -44.115 -98.245 0.00 0 E +ATOM 20290 O O . LYS E . 154 ? 11.601 -43.701 -98.312 0.00 0 E +ATOM 20291 C CB . LYS E . 154 ? 12.859 -46.159 -96.844 0.00 0 E +ATOM 20292 C CG . LYS E . 154 ? 13.780 -47.029 -96.013 0.00 0 E +ATOM 20293 C CD . LYS E . 154 ? 13.210 -48.429 -95.888 0.00 0 E +ATOM 20294 C CE . LYS E . 154 ? 14.179 -49.361 -95.179 0.00 0 E +ATOM 20295 N NZ . LYS E . 154 ? 13.654 -50.757 -95.142 0.00 0 E +ATOM 20296 N N . ILE E . 155 ? 13.644 -44.052 -99.250 0.00 0 E +ATOM 20297 C CA . ILE E . 155 ? 13.250 -43.666-100.595 0.00 0 E +ATOM 20298 C C . ILE E . 155 ? 13.622 -44.780-101.555 0.00 0 E +ATOM 20299 O O . ILE E . 155 ? 14.744 -45.280-101.512 -1.07 0 E +ATOM 20300 C CB . ILE E . 155 ? 13.918 -42.362-101.050 0.00 0 E +ATOM 20301 C CG1 . ILE E . 155 ? 13.556 -41.220-100.100 0.00 0 E +ATOM 20302 C CG2 . ILE E . 155 ? 13.503 -42.038-102.487 0.00 0 E +ATOM 20303 C CD1 . ILE E . 155 ? 14.313 -39.934-100.367 0.00 0 E +ATOM 20304 N N . ASP E . 156 ? 12.679 -45.155-102.417 0.00 0 E +ATOM 20305 C CA . ASP E . 156 ? 12.852 -46.263-103.363 0.00 0 E +ATOM 20306 C C . ASP E . 156 ? 13.591 -47.464-102.737 0.00 0 E +ATOM 20307 O O . ASP E . 156 ? 14.560 -47.983-103.300 -1.07 0 E +ATOM 20308 C CB . ASP E . 156 ? 13.542 -45.777-104.650 0.00 0 E +ATOM 20309 C CG . ASP E . 156 ? 12.682 -44.796-105.460 0.00 0 E +ATOM 20310 O OD1 . ASP E . 156 ? 11.427 -44.844-105.385 0.00 0 E +ATOM 20311 O OD2 . ASP E . 156 ? 13.277 -43.977-106.198 -4.02 0 E +ATOM 20312 N N . GLY E . 157 ? 13.140 -47.882-101.555 -1.51 0 E +ATOM 20313 C CA . GLY E . 157 ? 13.743 -49.014-100.848 0.00 0 E +ATOM 20314 C C . GLY E . 157 ? 14.931 -48.678 -99.961 0.00 0 E +ATOM 20315 O O . GLY E . 157 ? 15.248 -49.428 -99.035 -1.48 0 E +ATOM 20316 N N . SER E . 158 ? 15.583 -47.549-100.231 0.00 0 E +ATOM 20317 C CA . SER E . 158 ? 16.822 -47.185 -99.546 0.00 0 E +ATOM 20318 C C . SER E . 158 ? 16.640 -46.239 -98.359 0.00 0 E +ATOM 20319 O O . SER E . 158 ? 15.927 -45.246 -98.440 0.00 0 E +ATOM 20320 C CB . SER E . 158 ? 17.806 -46.576-100.538 0.00 0 E +ATOM 20321 O OG . SER E . 158 ? 18.160 -47.515-101.536 -1.07 0 E +ATOM 20322 N N . GLU E . 159 ? 17.304 -46.566 -97.256 -3.70 0 E +ATOM 20323 C CA . GLU E . 159 ? 17.357 -45.700 -96.091 0.00 0 E +ATOM 20324 C C . GLU E . 159 ? 18.124 -44.428 -96.412 0.00 0 E +ATOM 20325 O O . GLU E . 159 ? 19.263 -44.473 -96.880 -1.48 0 E +ATOM 20326 C CB . GLU E . 159 ? 18.002 -46.419 -94.900 0.00 0 E +ATOM 20327 C CG . GLU E . 159 ? 18.445 -45.469 -93.791 0.00 0 E +ATOM 20328 C CD . GLU E . 159 ? 18.648 -46.133 -92.438 0.00 0 E +ATOM 20329 O OE1 . GLU E . 159 ? 18.835 -47.371 -92.384 -2.28 0 E +ATOM 20330 O OE2 . GLU E . 159 ? 18.618 -45.399 -91.424 -2.14 0 E +ATOM 20331 N N . ARG E . 160 ? 17.473 -43.299 -96.165 0.00 0 E +ATOM 20332 C CA . ARG E . 160 ? 18.103 -41.988 -96.247 0.00 0 E +ATOM 20333 C C . ARG E . 160 ? 17.961 -41.297 -94.901 0.00 0 E +ATOM 20334 O O . ARG E . 160 ? 17.195 -41.747 -94.046 -1.07 0 E +ATOM 20335 C CB . ARG E . 160 ? 17.436 -41.141 -97.333 0.00 0 E +ATOM 20336 C CG . ARG E . 160 ? 17.500 -41.750 -98.722 0.00 0 E +ATOM 20337 C CD . ARG E . 160 ? 18.930 -42.084 -99.109 0.00 0 E +ATOM 20338 N NE . ARG E . 160 ? 18.980 -43.021-100.226 -4.37 0 E +ATOM 20339 C CZ . ARG E . 160 ? 20.097 -43.574-100.679 0.00 0 E +ATOM 20340 N NH1 . ARG E . 160 ? 21.258 -43.282-100.106 -3.03 0 E +ATOM 20341 N NH2 . ARG E . 160 ? 20.057 -44.411-101.704 -1.26 0 E +ATOM 20342 N N . GLN E . 161 ? 18.689 -40.206 -94.708 -2.19 0 E +ATOM 20343 C CA . GLN E . 161 ? 18.571 -39.444 -93.468 0.00 0 E +ATOM 20344 C C . GLN E . 161 ? 19.016 -37.989 -93.578 0.00 0 E +ATOM 20345 O O . GLN E . 161 ? 19.471 -37.408 -92.598 0.00 0 E +ATOM 20346 C CB . GLN E . 161 ? 19.315 -40.158 -92.330 0.00 0 E +ATOM 20347 C CG . GLN E . 161 ? 20.775 -40.462 -92.601 0.00 0 E +ATOM 20348 C CD . GLN E . 161 ? 21.223 -41.731 -91.920 0.00 0 E +ATOM 20349 O OE1 . GLN E . 161 ? 20.675 -42.134 -90.892 0.00 0 E +ATOM 20350 N NE2 . GLN E . 161 ? 22.223 -42.378 -92.496 0.00 0 E +ATOM 20351 N N . ASN E . 162 ? 18.869 -37.395 -94.756 0.00 0 E +ATOM 20352 C CA . ASN E . 162 ? 19.380 -36.052 -94.959 0.00 0 E +ATOM 20353 C C . ASN E . 162 ? 18.413 -34.945 -94.552 0.00 0 E +ATOM 20354 O O . ASN E . 162 ? 18.457 -34.498 -93.404 0.00 0 E +ATOM 20355 C CB . ASN E . 162 ? 19.950 -35.866 -96.368 0.00 0 E +ATOM 20356 C CG . ASN E . 162 ? 21.428 -36.244 -96.453 0.00 0 E +ATOM 20357 O OD1 . ASN E . 162 ? 22.133 -36.280 -95.438 0.00 0 E +ATOM 20358 N ND2 . ASN E . 162 ? 21.904 -36.522 -97.669 0.00 0 E +ATOM 20359 N N . GLY E . 163 ? 17.539 -34.513 -95.460 0.00 0 E +ATOM 20360 C CA . GLY E . 163 ? 16.641 -33.383 -95.184 0.00 0 E +ATOM 20361 C C . GLY E . 163 ? 15.531 -33.698 -94.193 0.00 0 E +ATOM 20362 O O . GLY E . 163 ? 14.411 -33.197 -94.340 -3.21 0 E +ATOM 20363 N N . VAL E . 164 ? 15.844 -34.528 -93.188 0.00 0 E +ATOM 20364 C CA . VAL E . 164 ? 14.889 -34.920 -92.132 0.00 0 E +ATOM 20365 C C . VAL E . 164 ? 14.894 -33.966 -90.936 0.00 0 E +ATOM 20366 O O . VAL E . 164 ? 15.950 -33.567 -90.439 -2.14 0 E +ATOM 20367 C CB . VAL E . 164 ? 15.072 -36.384 -91.640 0.00 0 E +ATOM 20368 C CG1 . VAL E . 164 ? 14.625 -37.357 -92.705 0.00 0 E +ATOM 20369 C CG2 . VAL E . 164 ? 16.509 -36.681 -91.245 0.00 0 E +ATOM 20370 N N . LEU E . 165 ? 13.699 -33.595 -90.490 0.00 0 E +ATOM 20371 C CA . LEU E . 165 ? 13.558 -32.692 -89.362 0.00 0 E +ATOM 20372 C C . LEU E . 165 ? 12.408 -33.171 -88.469 0.00 0 E +ATOM 20373 O O . LEU E . 165 ? 11.248 -33.268 -88.918 -0.40 0 E +ATOM 20374 C CB . LEU E . 165 ? 13.368 -31.244 -89.851 0.00 0 E +ATOM 20375 C CG . LEU E . 165 ? 14.317 -30.160 -89.296 0.00 0 E +ATOM 20376 C CD1 . LEU E . 165 ? 15.793 -30.552 -89.351 0.00 0 E +ATOM 20377 C CD2 . LEU E . 165 ? 14.108 -28.831 -90.005 0.00 0 E +ATOM 20378 N N . ASN E . 166 ? 12.757 -33.497 -87.219 0.00 0 E +ATOM 20379 C CA . ASN E . 166 ? 11.816 -34.049 -86.237 0.00 0 E +ATOM 20380 C C . ASN E . 166 ? 11.448 -33.110 -85.090 0.00 0 E +ATOM 20381 O O . ASN E . 166 ? 12.311 -32.457 -84.503 -0.40 0 E +ATOM 20382 C CB . ASN E . 166 ? 12.378 -35.323 -85.614 0.00 0 E +ATOM 20383 C CG . ASN E . 166 ? 12.751 -36.364 -86.634 0.00 0 E +ATOM 20384 O OD1 . ASN E . 166 ? 12.055 -36.572 -87.625 -1.07 0 E +ATOM 20385 N ND2 . ASN E . 166 ? 13.848 -37.048 -86.378 -3.45 0 E +ATOM 20386 N N . SER E . 167 ? 10.163 -33.091 -84.756 0.00 0 E +ATOM 20387 C CA . SER E . 167 ? 9.654 -32.359 -83.605 0.00 0 E +ATOM 20388 C C . SER E . 167 ? 8.802 -33.264 -82.703 0.00 0 E +ATOM 20389 O O . SER E . 167 ? 7.923 -33.983 -83.188 0.00 0 E +ATOM 20390 C CB . SER E . 167 ? 8.832 -31.155 -84.070 0.00 0 E +ATOM 20391 O OG . SER E . 167 ? 7.994 -30.681 -83.029 0.00 0 E +ATOM 20392 N N . TRP E . 168 ? 9.062 -33.212 -81.396 -1.09 0 E +ATOM 20393 C CA . TRP E . 168 ? 8.282 -33.959 -80.402 0.00 0 E +ATOM 20394 C C . TRP E . 168 ? 7.494 -33.042 -79.494 0.00 0 E +ATOM 20395 O O . TRP E . 168 ? 8.013 -32.037 -79.021 -0.81 0 E +ATOM 20396 C CB . TRP E . 168 ? 9.197 -34.802 -79.528 0.00 0 E +ATOM 20397 C CG . TRP E . 168 ? 10.137 -35.739 -80.243 0.00 0 E +ATOM 20398 C CD1 . TRP E . 168 ? 10.012 -37.117 -80.381 0.00 0 E +ATOM 20399 C CD2 . TRP E . 168 ? 11.418 -35.409 -80.892 0.00 0 E +ATOM 20400 N NE1 . TRP E . 168 ? 11.080 -37.644 -81.062 -2.19 0 E +ATOM 20401 C CE2 . TRP E . 168 ? 11.958 -36.677 -81.401 0.00 0 E +ATOM 20402 C CE3 . TRP E . 168 ? 12.136 -34.238 -81.107 0.00 0 E +ATOM 20403 C CZ2 . TRP E . 168 ? 13.163 -36.741 -82.093 0.00 0 E +ATOM 20404 C CZ3 . TRP E . 168 ? 13.349 -34.319 -81.802 0.00 0 E +ATOM 20405 C CH2 . TRP E . 168 ? 13.848 -35.542 -82.283 0.00 0 E +ATOM 20406 N N . THR E . 169 ? 6.241 -33.395 -79.218 0.00 0 E +ATOM 20407 C CA . THR E . 169 ? 5.473 -32.728 -78.162 0.00 0 E +ATOM 20408 C C . THR E . 169 ? 5.884 -33.267 -76.786 0.00 0 E +ATOM 20409 O O . THR E . 169 ? 6.540 -34.304 -76.693 -3.21 0 E +ATOM 20410 C CB . THR E . 169 ? 3.951 -32.922 -78.336 0.00 0 E +ATOM 20411 O OG1 . THR E . 169 ? 3.661 -34.317 -78.482 -1.07 0 E +ATOM 20412 C CG2 . THR E . 169 ? 3.438 -32.170 -79.553 0.00 0 E +ATOM 20413 N N . ASP E . 170 ? 5.512 -32.541 -75.731 -2.19 0 E +ATOM 20414 C CA . ASP E . 170 ? 5.641 -33.019 -74.354 0.00 0 E +ATOM 20415 C C . ASP E . 170 ? 4.531 -34.030 -74.069 0.00 0 E +ATOM 20416 O O . ASP E . 170 ? 3.534 -34.080 -74.802 0.00 0 E +ATOM 20417 C CB . ASP E . 170 ? 5.502 -31.855 -73.370 0.00 0 E +ATOM 20418 C CG . ASP E . 170 ? 6.663 -30.884 -73.430 0.00 0 E +ATOM 20419 O OD1 . ASP E . 170 ? 6.403 -29.665 -73.533 -5.36 0 E +ATOM 20420 O OD2 . ASP E . 170 ? 7.829 -31.334 -73.354 -1.88 0 E +ATOM 20421 N N . GLN E . 171 ? 4.698 -34.815 -73.000 -1.09 0 E +ATOM 20422 C CA . GLN E . 171 ? 3.661 -35.739 -72.520 0.00 0 E +ATOM 20423 C C . GLN E . 171 ? 2.318 -35.013 -72.419 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 20425 C CB . GLN E . 171 ? 4.072 -36.320 -71.167 0.00 0 E +ATOM 20426 C CG . GLN E . 171 ? 3.241 -37.495 -70.673 0.00 0 E +ATOM 20427 C CD . GLN E . 171 ? 3.680 -37.994 -69.294 0.00 0 E +ATOM 20428 O OE1 . GLN E . 171 ? 3.944 -39.185 -69.105 0.00 0 E +ATOM 20429 N NE2 . GLN E . 171 ? 3.756 -37.081 -68.324 -2.19 0 E +ATOM 20430 N N . ASP E . 172 ? 1.264 -35.616 -72.962 0.00 0 E +ATOM 20431 C CA . ASP E . 172 ? -0.051 -34.975 -73.008 0.00 0 E +ATOM 20432 C C . ASP E . 172 ? -0.725 -34.919 -71.634 0.00 0 E +ATOM 20433 O O . ASP E . 172 ? -0.712 -35.903 -70.883 0.00 0 E +ATOM 20434 C CB . ASP E . 172 ? -0.962 -35.670 -74.019 0.00 0 E +ATOM 20435 C CG . ASP E . 172 ? -2.283 -34.944 -74.205 0.00 0 E +ATOM 20436 O OD1 . ASP E . 172 ? -3.234 -35.206 -73.438 -4.29 0 E +ATOM 20437 O OD2 . ASP E . 172 ? -2.379 -34.106 -75.121 0.00 0 E +ATOM 20438 N N . SER E . 173 ? -1.311 -33.763 -71.321 0.00 0 E +ATOM 20439 C CA . SER E . 173 ? -1.988 -33.533 -70.038 0.00 0 E +ATOM 20440 C C . SER E . 173 ? -3.131 -34.507 -69.774 0.00 0 E +ATOM 20441 O O . SER E . 173 ? -3.153 -35.188 -68.752 -5.09 0 E +ATOM 20442 C CB . SER E . 173 ? -2.526 -32.103 -69.966 0.00 0 E +ATOM 20443 O OG . SER E . 173 ? -1.537 -31.215 -69.488 0.00 0 E +ATOM 20444 N N . LYS E . 174 ? -4.072 -34.564 -70.707 0.00 0 E +ATOM 20445 C CA . LYS E . 174 ? -5.279 -35.361 -70.554 0.00 0 E +ATOM 20446 C C . LYS E . 174 ? -5.058 -36.894 -70.585 0.00 0 E +ATOM 20447 O O . LYS E . 174 ? -5.793 -37.625 -69.916 0.00 0 E +ATOM 20448 C CB . LYS E . 174 ? -6.332 -34.895 -71.579 0.00 0 E +ATOM 20449 C CG . LYS E . 174 ? -7.532 -35.811 -71.782 0.00 0 E +ATOM 20450 C CD . LYS E . 174 ? -8.492 -35.823 -70.600 0.00 0 E +ATOM 20451 C CE . LYS E . 174 ? -9.584 -36.856 -70.834 0.00 0 E +ATOM 20452 N NZ . LYS E . 174 ? -10.720 -36.732 -69.880 0.00 0 E +ATOM 20453 N N . ASP E . 175 ? -4.053 -37.382 -71.324 0.00 0 E +ATOM 20454 C CA . ASP E . 175 ? -3.885 -38.842 -71.507 0.00 0 E +ATOM 20455 C C . ASP E . 175 ? -2.479 -39.466 -71.437 0.00 0 E +ATOM 20456 O O . ASP E . 175 ? -2.348 -40.673 -71.629 -1.48 0 E +ATOM 20457 C CB . ASP E . 175 ? -4.591 -39.313 -72.790 0.00 0 E +ATOM 20458 C CG . ASP E . 175 ? -3.973 -38.738 -74.061 0.00 0 E +ATOM 20459 O OD1 . ASP E . 175 ? -2.729 -38.592 -74.143 0.00 0 E +ATOM 20460 O OD2 . ASP E . 175 ? -4.751 -38.443 -74.994 0.00 0 E +ATOM 20461 N N . SER E . 176 ? -1.445 -38.663 -71.187 0.00 0 E +ATOM 20462 C CA . SER E . 176 ? -0.052 -39.160 -71.024 0.00 0 E +ATOM 20463 C C . SER E . 176 ? 0.623 -39.795 -72.261 0.00 0 E +ATOM 20464 O O . SER E . 176 ? 1.676 -40.435 -72.141 0.00 0 E +ATOM 20465 C CB . SER E . 176 ? 0.076 -40.106 -69.816 0.00 0 E +ATOM 20466 O OG . SER E . 176 ? 0.242 -39.390 -68.605 -6.43 0 E +ATOM 20467 N N . THR E . 177 ? 0.026 -39.618 -73.436 0.00 0 E +ATOM 20468 C CA . THR E . 177 ? 0.655 -40.065 -74.682 0.00 0 E +ATOM 20469 C C . THR E . 177 ? 1.686 -39.036 -75.151 0.00 0 E +ATOM 20470 O O . THR E . 177 ? 1.827 -37.976 -74.554 0.00 0 E +ATOM 20471 C CB . THR E . 177 ? -0.372 -40.344 -75.809 0.00 0 E +ATOM 20472 O OG1 . THR E . 177 ? -1.135 -39.163 -76.099 0.00 0 E +ATOM 20473 C CG2 . THR E . 177 ? -1.303 -41.471 -75.420 0.00 0 E +ATOM 20474 N N . TYR E . 178 ? 2.422 -39.373 -76.203 0.00 0 E +ATOM 20475 C CA . TYR E . 178 ? 3.382 -38.467 -76.810 0.00 0 E +ATOM 20476 C C . TYR E . 178 ? 3.110 -38.460 -78.289 0.00 0 E +ATOM 20477 O O . TYR E . 178 ? 2.558 -39.415 -78.815 0.00 0 E +ATOM 20478 C CB . TYR E . 178 ? 4.809 -38.953 -76.576 0.00 0 E +ATOM 20479 C CG . TYR E . 178 ? 5.270 -38.876 -75.139 0.00 0 E +ATOM 20480 C CD1 . TYR E . 178 ? 6.076 -37.826 -74.703 0.00 0 E +ATOM 20481 C CD2 . TYR E . 178 ? 4.905 -39.860 -74.211 0.00 0 E +ATOM 20482 C CE1 . TYR E . 178 ? 6.503 -37.753 -73.389 0.00 0 E +ATOM 20483 C CE2 . TYR E . 178 ? 5.326 -39.796 -72.893 0.00 0 E +ATOM 20484 C CZ . TYR E . 178 ? 6.124 -38.743 -72.489 0.00 0 E +ATOM 20485 O OH . TYR E . 178 ? 6.540 -38.678 -71.187 0.00 0 E +ATOM 20486 N N . SER E . 179 ? 3.493 -37.382 -78.957 0.00 0 E +ATOM 20487 C CA . SER E . 179 ? 3.420 -37.323 -80.404 0.00 0 E +ATOM 20488 C C . SER E . 179 ? 4.732 -36.870 -81.018 0.00 0 E +ATOM 20489 O O . SER E . 179 ? 5.563 -36.238 -80.357 -1.07 0 E +ATOM 20490 C CB . SER E . 179 ? 2.296 -36.405 -80.847 0.00 0 E +ATOM 20491 O OG . SER E . 179 ? 1.048 -36.983 -80.538 0.00 0 E +ATOM 20492 N N . MET E . 180 ? 4.897 -37.196 -82.295 0.00 0 E +ATOM 20493 C CA . MET E . 180 ? 6.106 -36.871 -83.034 0.00 0 E +ATOM 20494 C C . MET E . 180 ? 5.748 -36.479 -84.443 0.00 0 E +ATOM 20495 O O . MET E . 180 ? 4.801 -37.001 -85.027 0.00 0 E +ATOM 20496 C CB . MET E . 180 ? 7.057 -38.064 -83.072 0.00 0 E +ATOM 20497 C CG . MET E . 180 ? 8.472 -37.729 -83.507 0.00 0 E +ATOM 20498 S SD . MET E . 180 ? 9.338 -39.258 -83.877 0.00 0 E +ATOM 20499 C CE . MET E . 180 ? 10.993 -38.639 -84.144 0.00 0 E +ATOM 20500 N N . SER E . 181 ? 6.513 -35.538 -84.974 0.00 0 E +ATOM 20501 C CA . SER E . 181 ? 6.395 -35.137 -86.357 0.00 0 E +ATOM 20502 C C . SER E . 181 ? 7.731 -35.397 -87.035 0.00 0 E +ATOM 20503 O O . SER E . 181 ? 8.777 -35.060 -86.484 0.00 0 E +ATOM 20504 C CB . SER E . 181 ? 6.054 -33.658 -86.423 0.00 0 E +ATOM 20505 O OG . SER E . 181 ? 5.240 -33.398 -87.540 -1.07 0 E +ATOM 20506 N N . SER E . 182 ? 7.709 -36.019 -88.207 0.00 0 E +ATOM 20507 C CA . SER E . 182 ? 8.940 -36.205 -88.981 0.00 0 E +ATOM 20508 C C . SER E . 182 ? 8.779 -35.701 -90.409 0.00 0 E +ATOM 20509 O O . SER E . 182 ? 7.827 -36.080 -91.106 0.00 0 E +ATOM 20510 C CB . SER E . 182 ? 9.399 -37.662 -88.969 0.00 0 E +ATOM 20511 O OG . SER E . 182 ? 10.656 -37.772 -89.597 0.00 0 E +ATOM 20512 N N . THR E . 183 ? 9.705 -34.841 -90.835 0.00 0 E +ATOM 20513 C CA . THR E . 183 ? 9.611 -34.230 -92.164 0.00 0 E +ATOM 20514 C C . THR E . 183 ? 10.881 -34.365 -93.010 0.00 0 E +ATOM 20515 O O . THR E . 183 ? 11.952 -33.868 -92.636 0.00 0 E +ATOM 20516 C CB . THR E . 183 ? 9.170 -32.756 -92.089 0.00 0 E +ATOM 20517 O OG1 . THR E . 183 ? 7.843 -32.686 -91.553 -5.36 0 E +ATOM 20518 C CG2 . THR E . 183 ? 9.162 -32.136 -93.469 0.00 0 E +ATOM 20519 N N . LEU E . 184 ? 10.735 -35.042 -94.153 0.00 0 E +ATOM 20520 C CA . LEU E . 184 ? 11.766 -35.084 -95.180 0.00 0 E +ATOM 20521 C C . LEU E . 184 ? 11.526 -33.946 -96.164 0.00 0 E +ATOM 20522 O O . LEU E . 184 ? 10.429 -33.816 -96.737 0.00 0 E +ATOM 20523 C CB . LEU E . 184 ? 11.758 -36.427 -95.906 0.00 0 E +ATOM 20524 C CG . LEU E . 184 ? 12.822 -36.659 -96.983 0.00 0 E +ATOM 20525 C CD1 . LEU E . 184 ? 14.229 -36.610 -96.397 0.00 0 E +ATOM 20526 C CD2 . LEU E . 184 ? 12.574 -37.991 -97.666 0.00 0 E +ATOM 20527 N N . THR E . 185 ? 12.556 -33.119 -96.340 0.00 0 E +ATOM 20528 C CA . THR E . 185 ? 12.462 -31.923 -97.166 0.00 0 E +ATOM 20529 C C . THR E . 185 ? 13.542 -31.934 -98.229 0.00 0 E +ATOM 20530 O O . THR E . 185 ? 14.732 -31.824 -97.927 -1.21 0 E +ATOM 20531 C CB . THR E . 185 ? 12.596 -30.641 -96.322 0.00 0 E +ATOM 20532 O OG1 . THR E . 185 ? 11.722 -30.716 -95.185 0.00 0 E +ATOM 20533 C CG2 . THR E . 185 ? 12.268 -29.401 -97.160 0.00 0 E +ATOM 20534 N N . LEU E . 186 ? 13.115 -32.074 -99.476 0.00 0 E +ATOM 20535 C CA . LEU E . 186 ? 14.036 -32.084-100.604 0.00 0 E +ATOM 20536 C C . LEU E . 186 ? 13.681 -30.981-101.608 0.00 0 E +ATOM 20537 O O . LEU E . 186 ? 12.651 -30.300-101.474 -2.95 0 E +ATOM 20538 C CB . LEU E . 186 ? 14.000 -33.447-101.291 0.00 0 E +ATOM 20539 C CG . LEU E . 186 ? 14.083 -34.716-100.442 0.00 0 E +ATOM 20540 C CD1 . LEU E . 186 ? 13.668 -35.920-101.278 0.00 0 E +ATOM 20541 C CD2 . LEU E . 186 ? 15.476 -34.913 -99.861 0.00 0 E +ATOM 20542 N N . THR E . 187 ? 14.534 -30.796-102.610 -2.19 0 E +ATOM 20543 C CA . THR E . 187 ? 14.195 -29.901-103.707 0.00 0 E +ATOM 20544 C C . THR E . 187 ? 13.184 -30.627-104.582 0.00 0 E +ATOM 20545 O O . THR E . 187 ? 13.211 -31.858-104.663 0.00 0 E +ATOM 20546 C CB . THR E . 187 ? 15.428 -29.495-104.537 0.00 0 E +ATOM 20547 O OG1 . THR E . 187 ? 16.076 -30.665-105.050 -1.07 0 E +ATOM 20548 C CG2 . THR E . 187 ? 16.418 -28.701-103.690 0.00 0 E +ATOM 20549 N N . LYS E . 188 ? 12.283 -29.875-105.211 0.00 0 E +ATOM 20550 C CA . LYS E . 188 ? 11.302 -30.461-106.128 0.00 0 E +ATOM 20551 C C . LYS E . 188 ? 11.949 -31.368-107.183 0.00 0 E +ATOM 20552 O O . LYS E . 188 ? 11.443 -32.457-107.452 0.00 0 E +ATOM 20553 C CB . LYS E . 188 ? 10.460 -29.373-106.786 0.00 0 E +ATOM 20554 C CG . LYS E . 188 ? 9.532 -29.847-107.886 0.00 0 E +ATOM 20555 C CD . LYS E . 188 ? 8.883 -28.644-108.539 0.00 0 E +ATOM 20556 C CE . LYS E . 188 ? 8.451 -28.919-109.970 0.00 0 E +ATOM 20557 N NZ . LYS E . 188 ? 8.023 -27.649-110.625 0.00 0 E +ATOM 20558 N N . ASP E . 189 ? 13.072 -30.933-107.755 0.00 0 E +ATOM 20559 C CA . ASP E . 189 ? 13.739 -31.706-108.805 0.00 0 E +ATOM 20560 C C . ASP E . 189 ? 14.366 -33.012-108.320 0.00 0 E +ATOM 20561 O O . ASP E . 189 ? 14.437 -33.975-109.084 -3.62 0 E +ATOM 20562 C CB . ASP E . 189 ? 14.748 -30.850-109.576 0.00 0 E +ATOM 20563 C CG . ASP E . 189 ? 14.070 -29.742-110.379 0.00 0 E +ATOM 20564 O OD1 . ASP E . 189 ? 13.749 -28.694-109.773 0.00 0 E +ATOM 20565 O OD2 . ASP E . 189 ? 13.848 -29.918-111.605 -2.28 0 E +ATOM 20566 N N . GLU E . 190 ? 14.806 -33.046-107.061 -1.09 0 E +ATOM 20567 C CA . GLU E . 190 ? 15.272 -34.293-106.435 0.00 0 E +ATOM 20568 C C . GLU E . 190 ? 14.106 -35.203-106.053 0.00 0 E +ATOM 20569 O O . GLU E . 190 ? 14.225 -36.431-106.052 0.00 0 E +ATOM 20570 C CB . GLU E . 190 ? 16.147 -34.017-105.205 0.00 0 E +ATOM 20571 C CG . GLU E . 190 ? 17.631 -34.295-105.423 0.00 0 E +ATOM 20572 C CD . GLU E . 190 ? 17.919 -35.765-105.706 0.00 0 E +ATOM 20573 O OE1 . GLU E . 190 ? 17.478 -36.630-104.922 -0.14 0 E +ATOM 20574 O OE2 . GLU E . 190 ? 18.585 -36.061-106.722 -2.28 0 E +ATOM 20575 N N . TYR E . 191 ? 12.977 -34.584-105.736 0.00 0 E +ATOM 20576 C CA . TYR E . 191 ? 11.793 -35.310-105.329 0.00 0 E +ATOM 20577 C C . TYR E . 191 ? 11.165 -36.051-106.511 0.00 0 E +ATOM 20578 O O . TYR E . 191 ? 10.501 -37.072-106.318 0.00 0 E +ATOM 20579 C CB . TYR E . 191 ? 10.810 -34.355-104.642 0.00 0 E +ATOM 20580 C CG . TYR E . 191 ? 9.403 -34.881-104.472 0.00 0 E +ATOM 20581 C CD1 . TYR E . 191 ? 9.090 -35.807-103.473 0.00 0 E +ATOM 20582 C CD2 . TYR E . 191 ? 8.375 -34.438-105.300 0.00 0 E +ATOM 20583 C CE1 . TYR E . 191 ? 7.796 -36.285-103.316 0.00 0 E +ATOM 20584 C CE2 . TYR E . 191 ? 7.083 -34.908-105.151 0.00 0 E +ATOM 20585 C CZ . TYR E . 191 ? 6.801 -35.825-104.161 0.00 0 E +ATOM 20586 O OH . TYR E . 191 ? 5.515 -36.274-104.027 -1.48 0 E +ATOM 20587 N N . GLU E . 192 ? 11.392 -35.562-107.730 0.00 0 E +ATOM 20588 C CA . GLU E . 192 ? 10.799 -36.191-108.921 0.00 0 E +ATOM 20589 C C . GLU E . 192 ? 11.681 -37.276-109.537 0.00 0 E +ATOM 20590 O O . GLU E . 192 ? 11.270 -37.981-110.457 -4.69 0 E +ATOM 20591 C CB . GLU E . 192 ? 10.380 -35.147-109.952 0.00 0 E +ATOM 20592 C CG . GLU E . 192 ? 9.259 -34.266-109.426 0.00 0 E +ATOM 20593 C CD . GLU E . 192 ? 8.780 -33.241-110.427 0.00 0 E +ATOM 20594 O OE1 . GLU E . 192 ? 9.606 -32.756-111.237 -2.28 0 E +ATOM 20595 O OE2 . GLU E . 192 ? 7.570 -32.922-110.393 -1.21 0 E +ATOM 20596 N N . ARG E . 193 ? 12.886 -37.415-109.003 0.00 0 E +ATOM 20597 C CA . ARG E . 193 ? 13.774 -38.502-109.387 0.00 0 E +ATOM 20598 C C . ARG E . 193 ? 13.480 -39.772-108.615 0.00 0 E +ATOM 20599 O O . ARG E . 193 ? 14.209 -40.744-108.742 -2.95 0 E +ATOM 20600 C CB . ARG E . 193 ? 15.227 -38.102-109.165 0.00 0 E +ATOM 20601 C CG . ARG E . 193 ? 15.718 -37.110-110.186 0.00 0 E +ATOM 20602 C CD . ARG E . 193 ? 16.923 -36.341-109.693 0.00 0 E +ATOM 20603 N NE . ARG E . 193 ? 17.397 -35.475-110.762 -0.42 0 E +ATOM 20604 C CZ . ARG E . 193 ? 18.408 -35.757-111.571 0.00 0 E +ATOM 20605 N NH1 . ARG E . 193 ? 19.102 -36.880-111.445 0.00 0 E +ATOM 20606 N NH2 . ARG E . 193 ? 18.738 -34.891-112.506 0.00 0 E +ATOM 20607 N N . HIS E . 194 ? 12.425 -39.770-107.809 0.00 0 E +ATOM 20608 C CA . HIS E . 194 ? 12.117 -40.927-106.973 0.00 0 E +ATOM 20609 C C . HIS E . 194 ? 10.664 -41.231-106.938 0.00 0 E +ATOM 20610 O O . HIS E . 194 ? 9.836 -40.333-107.101 0.00 0 E +ATOM 20611 C CB . HIS E . 194 ? 12.640 -40.704-105.568 0.00 0 E +ATOM 20612 C CG . HIS E . 194 ? 14.100 -40.340-105.525 0.00 0 E +ATOM 20613 N ND1 . HIS E . 194 ? 15.071 -41.224-105.814 -1.51 0 E +ATOM 20614 C CD2 . HIS E . 194 ? 14.733 -39.131-105.241 0.00 0 E +ATOM 20615 C CE1 . HIS E . 194 ? 16.265 -40.617-105.705 0.00 0 E +ATOM 20616 N NE2 . HIS E . 194 ? 16.054 -39.335-105.354 -2.19 0 E +ATOM 20617 N N . ASN E . 195 ? 10.331 -42.501-106.725 -1.09 0 E +ATOM 20618 C CA . ASN E . 195 ? 8.929 -42.904-106.729 0.00 0 E +ATOM 20619 C C . ASN E . 195 ? 8.315 -43.091-105.347 0.00 0 E +ATOM 20620 O O . ASN E . 195 ? 7.220 -42.602-105.087 0.00 0 E +ATOM 20621 C CB . ASN E . 195 ? 8.715 -44.161-107.582 0.00 0 E +ATOM 20622 C CG . ASN E . 195 ? 7.259 -44.613-107.613 0.00 0 E +ATOM 20623 O OD1 . ASN E . 195 ? 6.338 -43.817-107.823 0.00 0 E +ATOM 20624 N ND2 . ASN E . 195 ? 7.048 -45.903-107.403 0.00 0 E +ATOM 20625 N N . SER E . 196 ? 9.005 -43.804-104.467 0.00 0 E +ATOM 20626 C CA . SER E . 196 ? 8.391 -44.199-103.206 0.00 0 E +ATOM 20627 C C . SER E . 196 ? 9.069 -43.602-101.993 0.00 0 E +ATOM 20628 O O . SER E . 196 ? 10.284 -43.688-101.849 0.00 0 E +ATOM 20629 C CB . SER E . 196 ? 8.339 -45.721-103.081 0.00 0 E +ATOM 20630 O OG . SER E . 196 ? 9.612 -46.255-102.789 -0.95 0 E +ATOM 20631 N N . TYR E . 197 ? 8.258 -43.002-101.127 0.00 0 E +ATOM 20632 C CA . TYR E . 197 ? 8.711 -42.437 -99.865 0.00 0 E +ATOM 20633 C C . TYR E . 197 ? 8.002 -43.167 -98.739 0.00 0 E +ATOM 20634 O O . TYR E . 197 ? 6.774 -43.295 -98.751 0.00 0 E +ATOM 20635 C CB . TYR E . 197 ? 8.417 -40.932 -99.822 0.00 0 E +ATOM 20636 C CG . TYR E . 197 ? 9.079 -40.193-100.957 0.00 0 E +ATOM 20637 C CD1 . TYR E . 197 ? 8.439 -40.051-102.184 0.00 0 E +ATOM 20638 C CD2 . TYR E . 197 ? 10.367 -39.668-100.813 0.00 0 E +ATOM 20639 C CE1 . TYR E . 197 ? 9.054 -39.395-103.235 0.00 0 E +ATOM 20640 C CE2 . TYR E . 197 ? 10.996 -39.012-101.860 0.00 0 E +ATOM 20641 C CZ . TYR E . 197 ? 10.333 -38.881-103.068 0.00 0 E +ATOM 20642 O OH . TYR E . 197 ? 10.945 -38.235-104.111 0.00 0 E +ATOM 20643 N N . THR E . 198 ? 8.771 -43.672 -97.781 0.00 0 E +ATOM 20644 C CA . THR E . 198 ? 8.188 -44.438 -96.679 0.00 0 E +ATOM 20645 C C . THR E . 198 ? 8.837 -44.030 -95.339 0.00 0 E +ATOM 20646 O O . THR E . 198 ? 10.061 -43.898 -95.267 0.00 0 E +ATOM 20647 C CB . THR E . 198 ? 8.311 -45.976 -96.918 0.00 0 E +ATOM 20648 O OG1 . THR E . 198 ? 9.557 -46.456 -96.406 -3.21 0 E +ATOM 20649 C CG2 . THR E . 198 ? 8.243 -46.347 -98.395 0.00 0 E +ATOM 20650 N N . CYS E . 199 ? 8.035 -43.802 -94.294 0.00 0 E +ATOM 20651 C CA . CYS E . 199 ? 8.604 -43.699 -92.933 0.00 0 E +ATOM 20652 C C . CYS E . 199 ? 8.347 -44.986 -92.177 0.00 0 E +ATOM 20653 O O . CYS E . 199 ? 7.244 -45.520 -92.241 0.00 0 E +ATOM 20654 C CB . CYS E . 199 ? 8.096 -42.479 -92.135 0.00 0 E +ATOM 20655 S SG . CYS E . 199 ? 6.374 -42.014 -92.421 0.00 0 E +ATOM 20656 N N . GLU E . 200 ? 9.383 -45.493 -91.506 0.00 0 E +ATOM 20657 C CA . GLU E . 200 ? 9.299 -46.683 -90.663 0.00 0 E +ATOM 20658 C C . GLU E . 200 ? 9.477 -46.278 -89.203 0.00 0 E +ATOM 20659 O O . GLU E . 200 ? 10.536 -45.778 -88.816 0.00 0 E +ATOM 20660 C CB . GLU E . 200 ? 10.402 -47.684 -91.012 0.00 0 E +ATOM 20661 C CG . GLU E . 200 ? 10.387 -48.252 -92.423 0.00 0 E +ATOM 20662 C CD . GLU E . 200 ? 11.278 -49.489 -92.569 0.00 0 E +ATOM 20663 O OE1 . GLU E . 200 ? 12.064 -49.784 -91.634 -1.88 0 E +ATOM 20664 O OE2 . GLU E . 200 ? 11.194 -50.171 -93.624 0.00 0 E +ATOM 20665 N N . ALA E . 201 ? 8.454 -46.512 -88.389 0.00 0 E +ATOM 20666 C CA . ALA E . 201 ? 8.542 -46.229 -86.956 0.00 0 E +ATOM 20667 C C . ALA E . 201 ? 8.898 -47.468 -86.143 0.00 0 E +ATOM 20668 O O . ALA E . 201 ? 8.173 -48.462 -86.157 0.00 0 E +ATOM 20669 C CB . ALA E . 201 ? 7.237 -45.632 -86.455 0.00 0 E +ATOM 20670 N N . THR E . 202 ? 10.020 -47.408 -85.442 0.00 0 E +ATOM 20671 C CA . THR E . 202 ? 10.417 -48.492 -84.569 0.00 0 E +ATOM 20672 C C . THR E . 202 ? 10.073 -48.112 -83.133 0.00 0 E +ATOM 20673 O O . THR E . 202 ? 10.881 -47.509 -82.412 -2.14 0 E +ATOM 20674 C CB . THR E . 202 ? 11.917 -48.852 -84.711 0.00 0 E +ATOM 20675 O OG1 . THR E . 202 ? 12.191 -49.269 -86.053 -2.95 0 E +ATOM 20676 C CG2 . THR E . 202 ? 12.302 -49.991 -83.760 0.00 0 E +ATOM 20677 N N . HIS E . 203 ? 8.846 -48.440 -82.745 0.00 0 E +ATOM 20678 C CA . HIS E . 203 ? 8.423 -48.389 -81.354 0.00 0 E +ATOM 20679 C C . HIS E . 203 ? 8.341 -49.812 -80.889 0.00 0 E +ATOM 20680 O O . HIS E . 203 ? 8.261 -50.725 -81.720 -2.14 0 E +ATOM 20681 C CB . HIS E . 203 ? 7.070 -47.703 -81.237 0.00 0 E +ATOM 20682 C CG . HIS E . 203 ? 6.726 -47.271 -79.837 0.00 0 E +ATOM 20683 N ND1 . HIS E . 203 ? 5.519 -47.488 -79.293 0.00 0 E +ATOM 20684 C CD2 . HIS E . 203 ? 7.490 -46.623 -78.864 0.00 0 E +ATOM 20685 C CE1 . HIS E . 203 ? 5.502 -46.997 -78.039 0.00 0 E +ATOM 20686 N NE2 . HIS E . 203 ? 6.711 -46.471 -77.780 -1.09 0 E +ATOM 20687 N N . LYS E . 204 ? 8.363 -50.042 -79.579 0.00 0 E +ATOM 20688 C CA . LYS E . 204 ? 8.389 -51.423 -79.102 0.00 0 E +ATOM 20689 C C . LYS E . 204 ? 7.049 -52.020 -78.646 0.00 0 E +ATOM 20690 O O . LYS E . 204 ? 7.002 -53.002 -77.909 -2.55 0 E +ATOM 20691 C CB . LYS E . 204 ? 9.553 -51.662 -78.142 0.00 0 E +ATOM 20692 C CG . LYS E . 204 ? 10.804 -52.062 -78.915 0.00 0 E +ATOM 20693 C CD . LYS E . 204 ? 12.077 -51.465 -78.342 0.00 0 E +ATOM 20694 C CE . LYS E . 204 ? 13.186 -51.489 -79.381 0.00 0 E +ATOM 20695 N NZ . LYS E . 204 ? 14.460 -50.940 -78.846 0.00 0 E +ATOM 20696 N N . THR E . 205 ? 5.964 -51.429 -79.138 0.00 0 E +ATOM 20697 C CA . THR E . 205 ? 4.640 -52.045 -79.082 0.00 0 E +ATOM 20698 C C . THR E . 205 ? 4.480 -53.012 -80.258 0.00 0 E +ATOM 20699 O O . THR E . 205 ? 3.370 -53.446 -80.576 -0.54 0 E +ATOM 20700 C CB . THR E . 205 ? 3.516 -50.986 -79.142 0.00 0 E +ATOM 20701 O OG1 . THR E . 205 ? 3.615 -50.232 -80.359 0.00 0 E +ATOM 20702 C CG2 . THR E . 205 ? 3.607 -50.052 -77.953 0.00 0 E +ATOM 20703 N N . SER E . 206 ? 5.606 -53.330 -80.898 0.00 0 E +ATOM 20704 C CA . SER E . 206 ? 5.664 -54.151 -82.103 0.00 0 E +ATOM 20705 C C . SER E . 206 ? 7.127 -54.419 -82.422 0.00 0 E +ATOM 20706 O O . SER E . 206 ? 7.987 -53.559 -82.200 -1.07 0 E +ATOM 20707 C CB . SER E . 206 ? 5.013 -53.421 -83.280 0.00 0 E +ATOM 20708 O OG . SER E . 206 ? 5.137 -54.166 -84.479 -0.40 0 E +ATOM 20709 N N . THR E . 207 ? 7.417 -55.608 -82.937 -2.19 0 E +ATOM 20710 C CA . THR E . 207 ? 8.787 -55.933 -83.341 0.00 0 E +ATOM 20711 C C . THR E . 207 ? 9.027 -55.678 -84.825 0.00 0 E +ATOM 20712 O O . THR E . 207 ? 10.156 -55.451 -85.234 -4.69 0 E +ATOM 20713 C CB . THR E . 207 ? 9.187 -57.369 -82.966 0.00 0 E +ATOM 20714 O OG1 . THR E . 207 ? 8.045 -58.230 -83.091 -3.62 0 E +ATOM 20715 C CG2 . THR E . 207 ? 9.708 -57.414 -81.528 0.00 0 E +ATOM 20716 N N . SER E . 208 ? 7.968 -55.716 -85.626 -1.09 0 E +ATOM 20717 C CA . SER E . 208 ? 8.056 -55.254 -87.005 0.00 0 E +ATOM 20718 C C . SER E . 208 ? 7.765 -53.756 -87.024 0.00 0 E +ATOM 20719 O O . SER E . 208 ? 6.933 -53.287 -86.254 0.00 0 E +ATOM 20720 C CB . SER E . 208 ? 7.080 -56.009 -87.916 0.00 0 E +ATOM 20721 O OG . SER E . 208 ? 5.742 -55.619 -87.672 -0.81 0 E +ATOM 20722 N N . PRO E . 209 ? 8.445 -53.002 -87.905 0.00 0 E +ATOM 20723 C CA . PRO E . 209 ? 8.278 -51.552 -87.957 0.00 0 E +ATOM 20724 C C . PRO E . 209 ? 6.854 -51.176 -88.345 0.00 0 E +ATOM 20725 O O . PRO E . 209 ? 6.162 -51.978 -88.970 0.00 0 E +ATOM 20726 C CB . PRO E . 209 ? 9.230 -51.129 -89.082 0.00 0 E +ATOM 20727 C CG . PRO E . 209 ? 10.152 -52.284 -89.283 0.00 0 E +ATOM 20728 C CD . PRO E . 209 ? 9.315 -53.483 -88.990 0.00 0 E +ATOM 20729 N N . ILE E . 210 ? 6.403 -49.985 -87.971 0.00 0 E +ATOM 20730 C CA . ILE E . 210 ? 5.147 -49.518 -88.524 0.00 0 E +ATOM 20731 C C . ILE E . 210 ? 5.450 -48.658 -89.750 0.00 0 E +ATOM 20732 O O . ILE E . 210 ? 6.063 -47.600 -89.627 0.00 0 E +ATOM 20733 C CB . ILE E . 210 ? 4.255 -48.802 -87.496 0.00 0 E +ATOM 20734 C CG1 . ILE E . 210 ? 4.025 -49.713 -86.274 0.00 0 E +ATOM 20735 C CG2 . ILE E . 210 ? 2.936 -48.415 -88.160 0.00 0 E +ATOM 20736 C CD1 . ILE E . 210 ? 3.209 -49.118 -85.134 0.00 0 E +ATOM 20737 N N . VAL E . 211 ? 5.038 -49.140 -90.923 -0.84 0 E +ATOM 20738 C CA . VAL E . 211 ? 5.428 -48.549 -92.204 0.00 0 E +ATOM 20739 C C . VAL E . 211 ? 4.245 -47.959 -92.975 0.00 0 E +ATOM 20740 O O . VAL E . 211 ? 3.376 -48.689 -93.454 -1.88 0 E +ATOM 20741 C CB . VAL E . 211 ? 6.120 -49.587 -93.124 0.00 0 E +ATOM 20742 C CG1 . VAL E . 211 ? 6.616 -48.918 -94.397 0.00 0 E +ATOM 20743 C CG2 . VAL E . 211 ? 7.264 -50.303 -92.408 0.00 0 E +ATOM 20744 N N . LYS E . 212 ? 4.210 -46.640 -93.098 0.00 0 E +ATOM 20745 C CA . LYS E . 212 ? 3.269 -46.003 -94.004 0.00 0 E +ATOM 20746 C C . LYS E . 212 ? 4.048 -45.400 -95.161 0.00 0 E +ATOM 20747 O O . LYS E . 212 ? 5.233 -45.073 -95.025 0.00 0 E +ATOM 20748 C CB . LYS E . 212 ? 2.405 -44.975 -93.281 0.00 0 E +ATOM 20749 C CG . LYS E . 212 ? 1.441 -45.591 -92.270 0.00 0 E +ATOM 20750 C CD . LYS E . 212 ? 0.267 -46.320 -92.922 0.00 0 E +ATOM 20751 C CE . LYS E . 212 ? -0.531 -47.117 -91.892 0.00 0 E +ATOM 20752 N NZ . LYS E . 212 ? -1.632 -47.913 -92.508 0.00 0 E +ATOM 20753 N N . SER E . 213 ? 3.393 -45.260 -96.306 -0.42 0 E +ATOM 20754 C CA . SER E . 213 ? 4.137 -45.173 -97.549 0.00 0 E +ATOM 20755 C C . SER E . 213 ? 3.429 -44.374 -98.650 0.00 0 E +ATOM 20756 O O . SER E . 213 ? 2.209 -44.453 -98.795 -4.02 0 E +ATOM 20757 C CB . SER E . 213 ? 4.449 -46.593 -98.018 0.00 0 E +ATOM 20758 O OG . SER E . 213 ? 5.327 -46.581 -99.113 -1.21 0 E +ATOM 20759 N N . PHE E . 214 ? 4.205 -43.595 -99.407 0.00 0 E +ATOM 20760 C CA . PHE E . 214 ? 3.678 -42.810-100.520 0.00 0 E +ATOM 20761 C C . PHE E . 214 ? 4.437 -43.121-101.805 0.00 0 E +ATOM 20762 O O . PHE E . 214 ? 5.663 -43.179-101.821 0.00 0 E +ATOM 20763 C CB . PHE E . 214 ? 3.702 -41.301-100.227 0.00 0 E +ATOM 20764 C CG . PHE E . 214 ? 3.187 -40.454-101.367 0.00 0 E +ATOM 20765 C CD1 . PHE E . 214 ? 1.825 -40.412-101.674 0.00 0 E +ATOM 20766 C CD2 . PHE E . 214 ? 4.061 -39.700-102.150 0.00 0 E +ATOM 20767 C CE1 . PHE E . 214 ? 1.344 -39.634-102.736 0.00 0 E +ATOM 20768 C CE2 . PHE E . 214 ? 3.585 -38.923-103.214 0.00 0 E +ATOM 20769 C CZ . PHE E . 214 ? 2.225 -38.894-103.510 0.00 0 E +ATOM 20770 N N . ASN E . 215 ? 3.683 -43.322-102.878 0.00 0 E +ATOM 20771 C CA . ASN E . 215 ? 4.244 -43.626-104.174 0.00 0 E +ATOM 20772 C C . ASN E . 215 ? 3.822 -42.575-105.171 0.00 0 E +ATOM 20773 O O . ASN E . 215 ? 2.627 -42.384-105.436 -1.07 0 E +ATOM 20774 C CB . ASN E . 215 ? 3.792 -45.004-104.621 0.00 0 E +ATOM 20775 C CG . ASN E . 215 ? 4.463 -46.108-103.836 0.00 0 E +ATOM 20776 O OD1 . ASN E . 215 ? 5.685 -46.114-103.670 -3.21 0 E +ATOM 20777 N ND2 . ASN E . 215 ? 3.669 -47.059-103.355 0.00 0 E +ATOM 20778 N N . ARG E . 216 ? 4.814 -41.895-105.727 0.00 0 E +ATOM 20779 C CA . ARG E . 216 ? 4.570 -40.703-106.503 0.00 0 E +ATOM 20780 C C . ARG E . 216 ? 3.742 -40.997-107.746 0.00 0 E +ATOM 20781 O O . ARG E . 216 ? 2.867 -40.213-108.115 -1.62 0 E +ATOM 20782 C CB . ARG E . 216 ? 5.896 -40.025-106.850 0.00 0 E +ATOM 20783 C CG . ARG E . 216 ? 5.823 -38.510-106.944 0.00 0 E +ATOM 20784 C CD . ARG E . 216 ? 7.207 -37.914-107.062 0.00 0 E +ATOM 20785 N NE . ARG E . 216 ? 8.003 -38.646-108.034 0.00 0 E +ATOM 20786 C CZ . ARG E . 216 ? 7.931 -38.467-109.351 0.00 0 E +ATOM 20787 N NH1 . ARG E . 216 ? 7.101 -37.556-109.860 0.00 0 E +ATOM 20788 N NH2 . ARG E . 216 ? 8.694 -39.202-110.158 -2.35 0 E +ATOM 20789 N N . ASN E . 217 ? 3.998 -42.148-108.358 0.00 0 E +ATOM 20790 C CA . ASN E . 217 ? 3.360 -42.535-109.614 0.00 0 E +ATOM 20791 C C . ASN E . 217 ? 2.111 -43.395-109.482 0.00 0 E +ATOM 20792 O O . ASN E . 217 ? 1.501 -43.767-110.478 -2.95 0 E +ATOM 20793 C CB . ASN E . 217 ? 4.377 -43.245-110.497 0.00 0 E +ATOM 20794 C CG . ASN E . 217 ? 5.564 -42.365-110.831 0.00 0 E +ATOM 20795 O OD1 . ASN E . 217 ? 6.699 -42.691-110.479 -2.95 0 E +ATOM 20796 N ND2 . ASN E . 217 ? 5.308 -41.237-111.499 0.00 0 E +ATOM 20797 N N . GLU E . 218 ? 1.726 -43.712-108.256 -1.09 0 E +ATOM 20798 C CA . GLU E . 218 ? 0.540 -44.513-108.020 0.00 0 E +ATOM 20799 C C . GLU E . 218 ? -0.693 -43.673-108.302 0.00 0 E +ATOM 20800 O O . GLU E . 218 ? -0.736 -42.507-107.934 -4.29 0 E +ATOM 20801 C CB . GLU E . 218 ? 0.534 -45.007-106.580 0.00 0 E +ATOM 20802 C CG . GLU E . 218 ? -0.745 -45.701-106.161 0.00 0 E +ATOM 20803 C CD . GLU E . 218 ? -0.638 -46.301-104.786 0.00 0 E +ATOM 20804 O OE1 . GLU E . 218 ? 0.483 -46.317-104.234 -4.02 0 E +ATOM 20805 O OE2 . GLU E . 218 ? -1.674 -46.752-104.257 -1.62 0 E +ATOM 20806 N N . CYS E . 219 ? -1.691 -44.250-108.959 0.00 0 E +ATOM 20807 C CA . CYS E . 219 ? -2.881 -43.473-109.266 0.00 0 E +ATOM 20808 C C . CYS E . 219 ? -4.198 -44.189-109.027 0.00 0 E +ATOM 20809 O O . CYS E . 219 ? -4.658 -44.927-109.879 -0.14 0 E +ATOM 20810 C CB . CYS E . 219 ? -2.819 -42.943-110.692 0.00 0 E +ATOM 20811 S SG . CYS E . 219 ? -3.836 -41.470-110.855 0.00 0 E +ATOM 20812 N N . GLN F . 1 ? 1.687 -10.254 -53.277 -0.59 0 F +ATOM 20813 C CA . GLN F . 1 ? 2.275 -8.949 -53.668 0.00 0 F +ATOM 20814 C C . GLN F . 1 ? 3.753 -8.987 -54.109 0.00 0 F +ATOM 20815 O O . GLN F . 1 ? 4.175 -8.116 -54.878 -3.21 0 F +ATOM 20816 C CB . GLN F . 1 ? 2.082 -7.930 -52.551 0.00 0 F +ATOM 20817 C CG . GLN F . 1 ? 0.768 -7.177 -52.640 0.00 0 F +ATOM 20818 C CD . GLN F . 1 ? 0.608 -6.133 -51.542 0.00 0 F +ATOM 20819 O OE1 . GLN F . 1 ? 1.471 -5.981 -50.669 -1.88 0 F +ATOM 20820 N NE2 . GLN F . 1 ? -0.508 -5.405 -51.580 0.00 0 F +ATOM 20821 N N . VAL F . 2 ? 4.538 -9.963 -53.639 -3.28 0 F +ATOM 20822 C CA . VAL F . 2 ? 5.968 -10.047 -54.028 0.00 0 F +ATOM 20823 C C . VAL F . 2 ? 6.154 -10.521 -55.484 0.00 0 F +ATOM 20824 O O . VAL F . 2 ? 5.944 -11.699 -55.788 -0.81 0 F +ATOM 20825 C CB . VAL F . 2 ? 6.807 -10.912 -53.051 0.00 0 F +ATOM 20826 C CG1 . VAL F . 2 ? 8.193 -11.180 -53.619 0.00 0 F +ATOM 20827 C CG2 . VAL F . 2 ? 6.944 -10.224 -51.704 0.00 0 F +ATOM 20828 N N . HIS F . 3 ? 6.560 -9.601 -56.367 0.00 0 F +ATOM 20829 C CA . HIS F . 3 ? 6.559 -9.847 -57.817 0.00 0 F +ATOM 20830 C C . HIS F . 3 ? 7.735 -9.282 -58.557 0.00 0 F +ATOM 20831 O O . HIS F . 3 ? 8.148 -8.147 -58.313 0.00 0 F +ATOM 20832 C CB . HIS F . 3 ? 5.268 -9.321 -58.447 0.00 0 F +ATOM 20833 C CG . HIS F . 3 ? 5.146 -9.624 -59.925 0.00 0 F +ATOM 20834 N ND1 . HIS F . 3 ? 4.949 -10.869 -60.395 -1.26 0 F +ATOM 20835 C CD2 . HIS F . 3 ? 5.221 -8.792 -61.038 0.00 0 F +ATOM 20836 C CE1 . HIS F . 3 ? 4.897 -10.839 -61.737 0.00 0 F +ATOM 20837 N NE2 . HIS F . 3 ? 5.063 -9.567 -62.129 0.00 0 F +ATOM 20838 N N . LEU F . 4 ? 8.258 -10.073 -59.493 0.00 0 F +ATOM 20839 C CA . LEU F . 4 ? 9.337 -9.646 -60.395 0.00 0 F +ATOM 20840 C C . LEU F . 4 ? 8.901 -9.613 -61.869 0.00 0 F +ATOM 20841 O O . LEU F . 4 ? 8.792 -10.670 -62.497 0.00 0 F +ATOM 20842 C CB . LEU F . 4 ? 10.543 -10.581 -60.260 0.00 0 F +ATOM 20843 C CG . LEU F . 4 ? 11.339 -10.527 -58.966 0.00 0 F +ATOM 20844 C CD1 . LEU F . 4 ? 12.358 -11.648 -58.962 0.00 0 F +ATOM 20845 C CD2 . LEU F . 4 ? 12.025 -9.177 -58.813 0.00 0 F +ATOM 20846 N N . GLN F . 5 ? 8.681 -8.414 -62.422 0.00 0 F +ATOM 20847 C CA . GLN F . 5 ? 8.172 -8.268 -63.801 0.00 0 F +ATOM 20848 C C . GLN F . 5 ? 9.256 -7.975 -64.842 0.00 0 F +ATOM 20849 O O . GLN F . 5 ? 9.763 -6.860 -64.907 -0.14 0 F +ATOM 20850 C CB . GLN F . 5 ? 7.051 -7.213 -63.859 0.00 0 F +ATOM 20851 C CG . GLN F . 5 ? 6.467 -6.928 -65.242 0.00 0 F +ATOM 20852 C CD . GLN F . 5 ? 5.953 -8.168 -65.965 0.00 0 F +ATOM 20853 O OE1 . GLN F . 5 ? 5.510 -9.135 -65.345 0.00 0 F +ATOM 20854 N NE2 . GLN F . 5 ? 6.007 -8.138 -67.291 0.00 0 F +ATOM 20855 N N . GLN F . 6 ? 9.584 -8.974 -65.662 0.00 0 F +ATOM 20856 C CA . GLN F . 6 ? 10.655 -8.859 -66.664 0.00 0 F +ATOM 20857 C C . GLN F . 6 ? 10.169 -8.285 -67.985 0.00 0 F +ATOM 20858 O O . GLN F . 6 ? 8.995 -8.415 -68.333 0.00 0 F +ATOM 20859 C CB . GLN F . 6 ? 11.305 -10.222 -66.941 0.00 0 F +ATOM 20860 C CG . GLN F . 6 ? 11.789 -10.952 -65.705 0.00 0 F +ATOM 20861 C CD . GLN F . 6 ? 12.814 -12.024 -66.006 0.00 0 F +ATOM 20862 O OE1 . GLN F . 6 ? 13.693 -11.844 -66.848 0.00 0 F +ATOM 20863 N NE2 . GLN F . 6 ? 12.722 -13.142 -65.300 0.00 0 F +ATOM 20864 N N . SER F . 7 ? 11.096 -7.680 -68.728 0.00 0 F +ATOM 20865 C CA . SER F . 7 ? 10.832 -7.115 -70.061 0.00 0 F +ATOM 20866 C C . SER F . 7 ? 10.513 -8.175 -71.123 0.00 0 F +ATOM 20867 O O . SER F . 7 ? 11.042 -9.293 -71.071 0.00 0 F +ATOM 20868 C CB . SER F . 7 ? 12.031 -6.283 -70.511 0.00 0 F +ATOM 20869 O OG . SER F . 7 ? 13.238 -6.997 -70.306 0.00 0 F +ATOM 20870 N N . GLY F . 8 ? 9.662 -7.799 -72.088 -0.84 0 F +ATOM 20871 C CA . GLY F . 8 ? 9.198 -8.678 -73.188 0.00 0 F +ATOM 20872 C C . GLY F . 8 ? 10.257 -9.308 -74.086 0.00 0 F +ATOM 20873 O O . GLY F . 8 ? 11.452 -9.021 -73.958 -1.07 0 F +ATOM 20874 N N . ALA F . 9 ? 9.819 -10.174 -75.000 0.00 0 F +ATOM 20875 C CA . ALA F . 9 ? 10.752 -10.941 -75.845 0.00 0 F +ATOM 20876 C C . ALA F . 9 ? 11.537 -10.081 -76.857 0.00 0 F +ATOM 20877 O O . ALA F . 9 ? 10.962 -9.238 -77.548 0.00 0 F +ATOM 20878 C CB . ALA F . 9 ? 10.020 -12.071 -76.546 0.00 0 F +ATOM 20879 N N . GLU F . 10 ? 12.847 -10.308 -76.940 0.00 0 F +ATOM 20880 C CA . GLU F . 10 ? 13.708 -9.534 -77.832 0.00 0 F +ATOM 20881 C C . GLU F . 10 ? 14.388 -10.336 -78.952 0.00 0 F +ATOM 20882 O O . GLU F . 10 ? 14.815 -11.474 -78.751 0.00 0 F +ATOM 20883 C CB . GLU F . 10 ? 14.747 -8.760 -77.030 0.00 0 F +ATOM 20884 C CG . GLU F . 10 ? 14.174 -7.549 -76.322 0.00 0 F +ATOM 20885 C CD . GLU F . 10 ? 15.252 -6.589 -75.875 0.00 0 F +ATOM 20886 O OE1 . GLU F . 10 ? 15.807 -5.871 -76.734 0.00 0 F +ATOM 20887 O OE2 . GLU F . 10 ? 15.548 -6.553 -74.663 -0.14 0 F +ATOM 20888 N N . LEU F . 11 ? 14.494 -9.700 -80.123 -2.19 0 F +ATOM 20889 C CA . LEU F . 11 ? 15.019 -10.308 -81.352 0.00 0 F +ATOM 20890 C C . LEU F . 11 ? 16.221 -9.504 -81.844 0.00 0 F +ATOM 20891 O O . LEU F . 11 ? 16.072 -8.341 -82.218 0.00 0 F +ATOM 20892 C CB . LEU F . 11 ? 13.920 -10.346 -82.428 0.00 0 F +ATOM 20893 C CG . LEU F . 11 ? 12.546 -10.906 -81.998 0.00 0 F +ATOM 20894 C CD1 . LEU F . 11 ? 11.394 -10.381 -82.846 0.00 0 F +ATOM 20895 C CD2 . LEU F . 11 ? 12.554 -12.427 -81.978 0.00 0 F +ATOM 20896 N N . MET F . 12 ? 17.400 -10.131 -81.843 0.00 0 F +ATOM 20897 C CA . MET F . 12 ? 18.677 -9.441 -82.064 0.00 0 F +ATOM 20898 C C . MET F . 12 ? 19.532 -10.053 -83.181 0.00 0 F +ATOM 20899 O O . MET F . 12 ? 19.323 -11.199 -83.560 -1.07 0 F +ATOM 20900 C CB . MET F . 12 ? 19.497 -9.426 -80.763 0.00 0 F +ATOM 20901 C CG . MET F . 12 ? 18.890 -8.686 -79.572 0.00 0 F +ATOM 20902 S SD . MET F . 12 ? 18.167 -7.063 -79.905 0.00 0 F +ATOM 20903 C CE . MET F . 12 ? 19.517 -6.200 -80.726 0.00 0 F +ATOM 20904 N N . LYS F . 13 ? 20.510 -9.302 -83.689 0.00 0 F +ATOM 20905 C CA . LYS F . 13 ? 21.408 -9.814 -84.734 0.00 0 F +ATOM 20906 C C . LYS F . 13 ? 22.795 -10.168 -84.199 0.00 0 F +ATOM 20907 O O . LYS F . 13 ? 23.310 -9.489 -83.316 -1.07 0 F +ATOM 20908 C CB . LYS F . 13 ? 21.522 -8.831 -85.908 0.00 0 F +ATOM 20909 C CG . LYS F . 13 ? 20.182 -8.264 -86.353 0.00 0 F +ATOM 20910 C CD . LYS F . 13 ? 20.001 -8.252 -87.865 0.00 0 F +ATOM 20911 C CE . LYS F . 13 ? 18.575 -7.834 -88.208 0.00 0 F +ATOM 20912 N NZ . LYS F . 13 ? 18.160 -8.246 -89.576 -1.01 0 F +ATOM 20913 N N . PRO F . 14 ? 23.405 -11.236 -84.744 0.00 0 F +ATOM 20914 C CA . PRO F . 14 ? 24.720 -11.747 -84.315 0.00 0 F +ATOM 20915 C C . PRO F . 14 ? 25.803 -10.678 -84.238 0.00 0 F +ATOM 20916 O O . PRO F . 14 ? 26.270 -10.198 -85.273 -1.88 0 F +ATOM 20917 C CB . PRO F . 14 ? 25.084 -12.776 -85.400 0.00 0 F +ATOM 20918 C CG . PRO F . 14 ? 24.032 -12.656 -86.462 0.00 0 F +ATOM 20919 C CD . PRO F . 14 ? 22.820 -12.075 -85.804 0.00 0 F +ATOM 20920 N N . GLY F . 15 ? 26.204 -10.321 -83.020 0.00 0 F +ATOM 20921 C CA . GLY F . 15 ? 27.213 -9.279 -82.806 0.00 0 F +ATOM 20922 C C . GLY F . 15 ? 26.679 -8.023 -82.126 0.00 0 F +ATOM 20923 O O . GLY F . 15 ? 27.455 -7.233 -81.582 0.00 0 F +ATOM 20924 N N . ALA F . 16 ? 25.359 -7.830 -82.161 -0.42 0 F +ATOM 20925 C CA . ALA F . 16 ? 24.718 -6.764 -81.388 0.00 0 F +ATOM 20926 C C . ALA F . 16 ? 24.817 -6.963 -79.860 0.00 0 F +ATOM 20927 O O . ALA F . 16 ? 25.580 -7.819 -79.353 0.00 0 F +ATOM 20928 C CB . ALA F . 16 ? 23.265 -6.597 -81.805 0.00 0 F +ATOM 20929 N N . SER F . 17 ? 24.055 -6.145 -79.135 -2.61 0 F +ATOM 20930 C CA . SER F . 17 ? 23.997 -6.224 -77.685 0.00 0 F +ATOM 20931 C C . SER F . 17 ? 22.595 -5.843 -77.224 0.00 0 F +ATOM 20932 O O . SER F . 17 ? 21.881 -5.132 -77.942 0.00 0 F +ATOM 20933 C CB . SER F . 17 ? 25.059 -5.327 -77.044 0.00 0 F +ATOM 20934 O OG . SER F . 17 ? 24.524 -4.062 -76.711 -3.35 0 F +ATOM 20935 N N . VAL F . 18 ? 22.213 -6.311 -76.031 0.00 0 F +ATOM 20936 C CA . VAL F . 18 ? 20.840 -6.149 -75.528 0.00 0 F +ATOM 20937 C C . VAL F . 18 ? 20.762 -5.835 -74.028 0.00 0 F +ATOM 20938 O O . VAL F . 18 ? 21.610 -6.293 -73.257 0.00 0 F +ATOM 20939 C CB . VAL F . 18 ? 19.997 -7.401 -75.859 0.00 0 F +ATOM 20940 C CG1 . VAL F . 18 ? 20.397 -8.587 -74.982 0.00 0 F +ATOM 20941 C CG2 . VAL F . 18 ? 18.513 -7.095 -75.755 0.00 0 F +ATOM 20942 N N . LYS F . 19 ? 19.746 -5.059 -73.632 -3.45 0 F +ATOM 20943 C CA . LYS F . 19 ? 19.499 -4.748 -72.220 0.00 0 F +ATOM 20944 C C . LYS F . 19 ? 18.163 -5.276 -71.692 0.00 0 F +ATOM 20945 O O . LYS F . 19 ? 17.100 -4.734 -72.021 -1.21 0 F +ATOM 20946 C CB . LYS F . 19 ? 19.578 -3.244 -71.973 0.00 0 F +ATOM 20947 C CG . LYS F . 19 ? 19.702 -2.887 -70.499 0.00 0 F +ATOM 20948 C CD . LYS F . 19 ? 20.156 -1.453 -70.279 0.00 0 F +ATOM 20949 C CE . LYS F . 19 ? 21.100 -1.386 -69.088 0.00 0 F +ATOM 20950 N NZ . LYS F . 19 ? 21.296 -0.007 -68.569 -3.45 0 F +ATOM 20951 N N . ILE F . 20 ? 18.235 -6.320 -70.856 0.00 0 F +ATOM 20952 C CA . ILE F . 20 ? 17.054 -6.943 -70.225 0.00 0 F +ATOM 20953 C C . ILE F . 20 ? 16.808 -6.304 -68.864 0.00 0 F +ATOM 20954 O O . ILE F . 20 ? 17.754 -6.087 -68.101 0.00 0 F +ATOM 20955 C CB . ILE F . 20 ? 17.242 -8.469 -69.997 0.00 0 F +ATOM 20956 C CG1 . ILE F . 20 ? 17.763 -9.187 -71.252 0.00 0 F +ATOM 20957 C CG2 . ILE F . 20 ? 15.950 -9.114 -69.498 0.00 0 F +ATOM 20958 C CD1 . ILE F . 20 ? 16.776 -9.261 -72.403 0.00 0 F +ATOM 20959 N N . SER F . 21 ? 15.544 -6.019 -68.556 0.00 0 F +ATOM 20960 C CA . SER F . 21 ? 15.173 -5.477 -67.245 0.00 0 F +ATOM 20961 C C . SER F . 21 ? 14.245 -6.403 -66.439 0.00 0 F +ATOM 20962 O O . SER F . 21 ? 13.578 -7.288 -66.999 0.00 0 F +ATOM 20963 C CB . SER F . 21 ? 14.529 -4.108 -67.395 0.00 0 F +ATOM 20964 O OG . SER F . 21 ? 13.189 -4.247 -67.816 -1.62 0 F +ATOM 20965 N N . CYS F . 22 ? 14.217 -6.163 -65.125 0.00 0 F +ATOM 20966 C CA . CYS F . 22 ? 13.481 -6.948 -64.140 0.00 0 F +ATOM 20967 C C . CYS F . 22 ? 13.029 -5.966 -63.076 0.00 0 F +ATOM 20968 O O . CYS F . 22 ? 13.864 -5.418 -62.375 0.00 0 F +ATOM 20969 C CB . CYS F . 22 ? 14.441 -7.964 -63.521 0.00 0 F +ATOM 20970 S SG . CYS F . 22 ? 13.870 -8.949 -62.105 0.00 0 F +ATOM 20971 N N . LYS F . 23 ? 11.727 -5.721 -62.950 0.00 0 F +ATOM 20972 C CA . LYS F . 23 ? 11.255 -4.791 -61.920 0.00 0 F +ATOM 20973 C C . LYS F . 23 ? 10.696 -5.503 -60.699 0.00 0 F +ATOM 20974 O O . LYS F . 23 ? 9.910 -6.444 -60.835 0.00 0 F +ATOM 20975 C CB . LYS F . 23 ? 10.228 -3.791 -62.464 0.00 0 F +ATOM 20976 C CG . LYS F . 23 ? 10.065 -2.557 -61.572 0.00 0 F +ATOM 20977 C CD . LYS F . 23 ? 9.110 -1.510 -62.135 0.00 0 F +ATOM 20978 C CE . LYS F . 23 ? 7.672 -1.726 -61.674 0.00 0 F +ATOM 20979 N NZ . LYS F . 23 ? 7.038 -2.943 -62.269 0.00 0 F +ATOM 20980 N N . ALA F . 24 ? 11.090 -5.027 -59.516 0.00 0 F +ATOM 20981 C CA . ALA F . 24 ? 10.696 -5.620 -58.232 0.00 0 F +ATOM 20982 C C . ALA F . 24 ? 9.680 -4.788 -57.460 0.00 0 F +ATOM 20983 O O . ALA F . 24 ? 9.919 -3.616 -57.166 -1.07 0 F +ATOM 20984 C CB . ALA F . 24 ? 11.919 -5.844 -57.367 0.00 0 F +ATOM 20985 N N . THR F . 25 ? 8.552 -5.411 -57.126 0.00 0 F +ATOM 20986 C CA . THR F . 25 ? 7.548 -4.802 -56.261 0.00 0 F +ATOM 20987 C C . THR F . 25 ? 7.250 -5.740 -55.089 0.00 0 F +ATOM 20988 O O . THR F . 25 ? 7.694 -6.897 -55.082 0.00 0 F +ATOM 20989 C CB . THR F . 25 ? 6.240 -4.499 -57.021 0.00 0 F +ATOM 20990 O OG1 . THR F . 25 ? 5.642 -5.721 -57.470 -2.55 0 F +ATOM 20991 C CG2 . THR F . 25 ? 6.506 -3.601 -58.208 0.00 0 F +ATOM 20992 N N . GLY F . 26 ? 6.505 -5.240 -54.104 0.00 0 F +ATOM 20993 C CA . GLY F . 26 ? 6.065 -6.058 -52.973 0.00 0 F +ATOM 20994 C C . GLY F . 26 ? 7.062 -6.261 -51.835 0.00 0 F +ATOM 20995 O O . GLY F . 26 ? 6.759 -6.935 -50.845 -0.14 0 F +ATOM 20996 N N . TYR F . 27 ? 8.254 -5.695 -51.966 -1.09 0 F +ATOM 20997 C CA . TYR F . 27 ? 9.270 -5.852 -50.945 0.00 0 F +ATOM 20998 C C . TYR F . 27 ? 10.272 -4.751 -51.118 0.00 0 F +ATOM 20999 O O . TYR F . 27 ? 10.232 -4.045 -52.122 -1.21 0 F +ATOM 21000 C CB . TYR F . 27 ? 9.954 -7.216 -51.049 0.00 0 F +ATOM 21001 C CG . TYR F . 27 ? 10.984 -7.376 -52.165 0.00 0 F +ATOM 21002 C CD1 . TYR F . 27 ? 12.350 -7.123 -51.931 0.00 0 F +ATOM 21003 C CD2 . TYR F . 27 ? 10.601 -7.821 -53.441 0.00 0 F +ATOM 21004 C CE1 . TYR F . 27 ? 13.288 -7.289 -52.940 0.00 0 F +ATOM 21005 C CE2 . TYR F . 27 ? 11.537 -7.989 -54.446 0.00 0 F +ATOM 21006 C CZ . TYR F . 27 ? 12.871 -7.725 -54.188 0.00 0 F +ATOM 21007 O OH . TYR F . 27 ? 13.793 -7.900 -55.178 0.00 0 F +ATOM 21008 N N . THR F . 28 ? 11.175 -4.594 -50.156 0.00 0 F +ATOM 21009 C CA . THR F . 28 ? 12.101 -3.485 -50.256 0.00 0 F +ATOM 21010 C C . THR F . 28 ? 13.333 -3.872 -51.080 0.00 0 F +ATOM 21011 O O . THR F . 28 ? 14.207 -4.635 -50.648 0.00 0 F +ATOM 21012 C CB . THR F . 28 ? 12.385 -2.757 -48.910 0.00 0 F +ATOM 21013 O OG1 . THR F . 28 ? 13.458 -3.388 -48.217 0.00 0 F +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F +ATOM 21015 N N . PHE F . 29 ? 13.347 -3.317 -52.292 -3.70 0 F +ATOM 21016 C CA . PHE F . 29 ? 14.319 -3.601 -53.336 0.00 0 F +ATOM 21017 C C . PHE F . 29 ? 15.758 -3.788 -52.867 0.00 0 F +ATOM 21018 O O . PHE F . 29 ? 16.420 -4.740 -53.286 0.00 0 F +ATOM 21019 C CB . PHE F . 29 ? 14.240 -2.515 -54.403 0.00 0 F +ATOM 21020 C CG . PHE F . 29 ? 14.982 -2.843 -55.663 0.00 0 F +ATOM 21021 C CD1 . PHE F . 29 ? 14.761 -4.048 -56.326 0.00 0 F +ATOM 21022 C CD2 . PHE F . 29 ? 15.886 -1.938 -56.208 0.00 0 F +ATOM 21023 C CE1 . PHE F . 29 ? 15.435 -4.344 -57.496 0.00 0 F +ATOM 21024 C CE2 . PHE F . 29 ? 16.566 -2.231 -57.382 0.00 0 F +ATOM 21025 C CZ . PHE F . 29 ? 16.343 -3.440 -58.022 0.00 0 F +ATOM 21026 N N . THR F . 30 ? 16.234 -2.908 -51.989 0.00 0 F +ATOM 21027 C CA . THR F . 30 ? 17.676 -2.872 -51.684 0.00 0 F +ATOM 21028 C C . THR F . 30 ? 18.146 -3.833 -50.591 0.00 0 F +ATOM 21029 O O . THR F . 30 ? 19.294 -3.742 -50.144 -0.40 0 F +ATOM 21030 C CB . THR F . 30 ? 18.177 -1.457 -51.334 0.00 0 F +ATOM 21031 O OG1 . THR F . 30 ? 17.558 -1.021 -50.120 -2.28 0 F +ATOM 21032 C CG2 . THR F . 30 ? 17.862 -0.492 -52.452 0.00 0 F +ATOM 21033 N N . SER F . 31 ? 17.276 -4.752 -50.173 0.00 0 F +ATOM 21034 C CA . SER F . 31 ? 17.651 -5.694 -49.126 0.00 0 F +ATOM 21035 C C . SER F . 31 ? 17.923 -7.107 -49.639 0.00 0 F +ATOM 21036 O O . SER F . 31 ? 18.598 -7.892 -48.969 0.00 0 F +ATOM 21037 C CB . SER F . 31 ? 16.627 -5.689 -47.993 0.00 0 F +ATOM 21038 O OG . SER F . 31 ? 15.325 -5.680 -48.513 -1.07 0 F +ATOM 21039 N N . TYR F . 32 ? 17.420 -7.418 -50.830 0.00 0 F +ATOM 21040 C CA . TYR F . 32 ? 17.698 -8.701 -51.477 0.00 0 F +ATOM 21041 C C . TYR F . 32 ? 18.563 -8.570 -52.726 0.00 0 F +ATOM 21042 O O . TYR F . 32 ? 18.307 -7.718 -53.585 0.00 0 F +ATOM 21043 C CB . TYR F . 32 ? 16.397 -9.371 -51.896 0.00 0 F +ATOM 21044 C CG . TYR F . 32 ? 15.519 -9.843 -50.774 0.00 0 F +ATOM 21045 C CD1 . TYR F . 32 ? 14.803 -8.942 -49.995 0.00 0 F +ATOM 21046 C CD2 . TYR F . 32 ? 15.379 -11.201 -50.512 0.00 0 F +ATOM 21047 C CE1 . TYR F . 32 ? 13.988 -9.386 -48.971 0.00 0 F +ATOM 21048 C CE2 . TYR F . 32 ? 14.559 -11.652 -49.498 0.00 0 F +ATOM 21049 C CZ . TYR F . 32 ? 13.876 -10.741 -48.729 0.00 0 F +ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F +ATOM 21051 N N . TRP F . 33 ? 19.564 -9.441 -52.839 0.00 0 F +ATOM 21052 C CA . TRP F . 33 ? 20.297 -9.621 -54.095 0.00 0 F +ATOM 21053 C C . TRP F . 33 ? 19.351 -10.024 -55.178 0.00 0 F +ATOM 21054 O O . TRP F . 33 ? 18.368 -10.737 -54.925 0.00 0 F +ATOM 21055 C CB . TRP F . 33 ? 21.367 -10.702 -53.977 0.00 0 F +ATOM 21056 C CG . TRP F . 33 ? 22.402 -10.397 -52.938 0.00 0 F +ATOM 21057 C CD1 . TRP F . 33 ? 22.318 -10.622 -51.569 0.00 0 F +ATOM 21058 C CD2 . TRP F . 33 ? 23.720 -9.785 -53.146 0.00 0 F +ATOM 21059 N NE1 . TRP F . 33 ? 23.456 -10.199 -50.935 0.00 0 F +ATOM 21060 C CE2 . TRP F . 33 ? 24.340 -9.690 -51.820 0.00 0 F +ATOM 21061 C CE3 . TRP F . 33 ? 24.429 -9.329 -54.258 0.00 0 F +ATOM 21062 C CZ2 . TRP F . 33 ? 25.610 -9.161 -51.638 0.00 0 F +ATOM 21063 C CZ3 . TRP F . 33 ? 25.710 -8.792 -54.056 0.00 0 F +ATOM 21064 C CH2 . TRP F . 33 ? 26.283 -8.715 -52.777 0.00 0 F +ATOM 21065 N N . ILE F . 34 ? 19.639 -9.546 -56.388 0.00 0 F +ATOM 21066 C CA . ILE F . 34 ? 19.000 -10.057 -57.581 0.00 0 F +ATOM 21067 C C . ILE F . 34 ? 19.902 -11.074 -58.255 0.00 0 F +ATOM 21068 O O . ILE F . 34 ? 21.100 -10.869 -58.352 0.00 0 F +ATOM 21069 C CB . ILE F . 34 ? 18.522 -8.923 -58.502 0.00 0 F +ATOM 21070 C CG1 . ILE F . 34 ? 17.039 -8.689 -58.208 0.00 0 F +ATOM 21071 C CG2 . ILE F . 34 ? 18.729 -9.257 -59.977 0.00 0 F +ATOM 21072 C CD1 . ILE F . 34 ? 16.542 -7.316 -58.561 0.00 0 F +ATOM 21073 N N . GLU F . 35 ? 19.318 -12.189 -58.675 0.00 0 F +ATOM 21074 C CA . GLU F . 35 ? 20.067 -13.284 -59.292 0.00 0 F +ATOM 21075 C C . GLU F . 35 ? 19.745 -13.383 -60.775 0.00 0 F +ATOM 21076 O O . GLU F . 35 ? 18.593 -13.199 -61.179 0.00 0 F +ATOM 21077 C CB . GLU F . 35 ? 19.708 -14.605 -58.624 0.00 0 F +ATOM 21078 C CG . GLU F . 35 ? 19.870 -14.597 -57.126 0.00 0 F +ATOM 21079 C CD . GLU F . 35 ? 21.319 -14.658 -56.707 0.00 0 F +ATOM 21080 O OE1 . GLU F . 35 ? 22.083 -15.484 -57.260 0.00 0 F +ATOM 21081 O OE2 . GLU F . 35 ? 21.691 -13.879 -55.811 0.00 0 F +ATOM 21082 N N . TRP F . 36 ? 20.755 -13.680 -61.585 0.00 0 F +ATOM 21083 C CA . TRP F . 36 ? 20.534 -13.832 -63.014 0.00 0 F +ATOM 21084 C C . TRP F . 36 ? 20.831 -15.232 -63.438 0.00 0 F +ATOM 21085 O O . TRP F . 36 ? 21.946 -15.725 -63.208 0.00 0 F +ATOM 21086 C CB . TRP F . 36 ? 21.373 -12.820 -63.781 0.00 0 F +ATOM 21087 C CG . TRP F . 36 ? 20.821 -11.419 -63.634 0.00 0 F +ATOM 21088 C CD1 . TRP F . 36 ? 21.307 -10.388 -62.831 0.00 0 F +ATOM 21089 C CD2 . TRP F . 36 ? 19.610 -10.864 -64.271 0.00 0 F +ATOM 21090 N NE1 . TRP F . 36 ? 20.522 -9.266 -62.949 0.00 0 F +ATOM 21091 C CE2 . TRP F . 36 ? 19.491 -9.487 -63.796 0.00 0 F +ATOM 21092 C CE3 . TRP F . 36 ? 18.668 -11.351 -65.158 0.00 0 F +ATOM 21093 C CZ2 . TRP F . 36 ? 18.462 -8.662 -64.201 0.00 0 F +ATOM 21094 C CZ3 . TRP F . 36 ? 17.637 -10.503 -65.562 0.00 0 F +ATOM 21095 C CH2 . TRP F . 36 ? 17.533 -9.195 -65.087 0.00 0 F +ATOM 21096 N N . VAL F . 37 ? 19.843 -15.898 -64.040 0.00 0 F +ATOM 21097 C CA . VAL F . 37 ? 20.038 -17.273 -64.546 0.00 0 F +ATOM 21098 C C . VAL F . 37 ? 19.702 -17.451 -66.044 0.00 0 F +ATOM 21099 O O . VAL F . 37 ? 18.697 -16.918 -66.551 0.00 0 F +ATOM 21100 C CB . VAL F . 37 ? 19.279 -18.326 -63.696 0.00 0 F +ATOM 21101 C CG1 . VAL F . 37 ? 19.587 -19.737 -64.172 0.00 0 F +ATOM 21102 C CG2 . VAL F . 37 ? 19.648 -18.198 -62.227 0.00 0 F +ATOM 21103 N N . LYS F . 38 ? 20.548 -18.222 -66.729 0.00 0 F +ATOM 21104 C CA . LYS F . 38 ? 20.394 -18.513 -68.155 0.00 0 F +ATOM 21105 C C . LYS F . 38 ? 19.896 -19.931 -68.387 0.00 0 F +ATOM 21106 O O . LYS F . 38 ? 20.460 -20.883 -67.843 -2.14 0 F +ATOM 21107 C CB . LYS F . 38 ? 21.739 -18.319 -68.873 0.00 0 F +ATOM 21108 C CG . LYS F . 38 ? 21.733 -18.621 -70.366 0.00 0 F +ATOM 21109 C CD . LYS F . 38 ? 23.085 -18.324 -70.982 0.00 0 F +ATOM 21110 C CE . LYS F . 38 ? 23.128 -18.734 -72.440 0.00 0 F +ATOM 21111 N NZ . LYS F . 38 ? 24.535 -18.820 -72.917 -2.61 0 F +ATOM 21112 N N . GLN F . 39 ? 18.855 -20.062 -69.211 0.00 0 F +ATOM 21113 C CA . GLN F . 39 ? 18.344 -21.378 -69.621 0.00 0 F +ATOM 21114 C C . GLN F . 39 ? 18.389 -21.623 -71.133 0.00 0 F +ATOM 21115 O O . GLN F . 39 ? 17.574 -21.060 -71.877 0.00 0 F +ATOM 21116 C CB . GLN F . 39 ? 16.908 -21.571 -69.138 0.00 0 F +ATOM 21117 C CG . GLN F . 39 ? 16.449 -23.019 -69.207 0.00 0 F +ATOM 21118 C CD . GLN F . 39 ? 14.958 -23.148 -69.410 0.00 0 F +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 21120 N NE2 . GLN F . 39 ? 14.253 -23.538 -68.357 -2.19 0 F +ATOM 21121 N N . ARG F . 40 ? 19.320 -22.469 -71.583 0.00 0 F +ATOM 21122 C CA . ARG F . 40 ? 19.332 -22.890 -72.995 0.00 0 F +ATOM 21123 C C . ARG F . 40 ? 18.453 -24.114 -73.209 0.00 0 F +ATOM 21124 O O . ARG F . 40 ? 18.415 -25.000 -72.357 0.00 0 F +ATOM 21125 C CB . ARG F . 40 ? 20.747 -23.147 -73.536 0.00 0 F +ATOM 21126 C CG . ARG F . 40 ? 21.514 -21.879 -73.896 0.00 0 F +ATOM 21127 C CD . ARG F . 40 ? 22.022 -21.837 -75.341 0.00 0 F +ATOM 21128 N NE . ARG F . 40 ? 23.001 -22.871 -75.714 0.00 0 F +ATOM 21129 C CZ . ARG F . 40 ? 24.242 -22.985 -75.230 0.00 0 F +ATOM 21130 N NH1 . ARG F . 40 ? 24.702 -22.157 -74.301 -4.54 0 F +ATOM 21131 N NH2 . ARG F . 40 ? 25.027 -23.956 -75.669 0.00 0 F +ATOM 21132 N N . PRO F . 41 ? 17.739 -24.163 -74.350 0.00 0 F +ATOM 21133 C CA . PRO F . 41 ? 16.846 -25.272 -74.673 0.00 0 F +ATOM 21134 C C . PRO F . 41 ? 17.404 -26.629 -74.271 0.00 0 F +ATOM 21135 O O . PRO F . 41 ? 16.663 -27.445 -73.731 0.00 0 F +ATOM 21136 C CB . PRO F . 41 ? 16.715 -25.176 -76.188 0.00 0 F +ATOM 21137 C CG . PRO F . 41 ? 16.830 -23.709 -76.469 0.00 0 F +ATOM 21138 C CD . PRO F . 41 ? 17.679 -23.103 -75.379 0.00 0 F +ATOM 21139 N N . GLY F . 42 ? 18.696 -26.857 -74.502 -0.42 0 F +ATOM 21140 C CA . GLY F . 42 ? 19.315 -28.140 -74.157 0.00 0 F +ATOM 21141 C C . GLY F . 42 ? 20.410 -28.154 -73.099 0.00 0 F +ATOM 21142 O O . GLY F . 42 ? 21.106 -29.153 -72.956 0.00 0 F +ATOM 21143 N N . HIS F . 43 ? 20.565 -27.064 -72.351 0.00 0 F +ATOM 21144 C CA . HIS F . 43 ? 21.672 -26.949 -71.386 0.00 0 F +ATOM 21145 C C . HIS F . 43 ? 21.261 -26.651 -69.958 0.00 0 F +ATOM 21146 O O . HIS F . 43 ? 22.091 -26.238 -69.141 -3.21 0 F +ATOM 21147 C CB . HIS F . 43 ? 22.705 -25.930 -71.876 0.00 0 F +ATOM 21148 C CG . HIS F . 43 ? 23.512 -26.400 -73.067 0.00 0 F +ATOM 21149 N ND1 . HIS F . 43 ? 24.753 -26.917 -72.946 -2.35 0 F +ATOM 21150 C CD2 . HIS F . 43 ? 23.210 -26.418 -74.429 0.00 0 F +ATOM 21151 C CE1 . HIS F . 43 ? 25.221 -27.249 -74.163 0.00 0 F +ATOM 21152 N NE2 . HIS F . 43 ? 24.276 -26.944 -75.070 0.00 0 F +ATOM 21153 N N . GLY F . 44 ? 19.984 -26.864 -69.643 -0.42 0 F +ATOM 21154 C CA . GLY F . 44 ? 19.485 -26.698 -68.278 0.00 0 F +ATOM 21155 C C . GLY F . 44 ? 19.514 -25.254 -67.825 0.00 0 F +ATOM 21156 O O . GLY F . 44 ? 19.227 -24.355 -68.615 0.00 0 F +ATOM 21157 N N . LEU F . 45 ? 19.870 -25.036 -66.559 0.00 0 F +ATOM 21158 C CA . LEU F . 45 ? 19.915 -23.693 -65.973 0.00 0 F +ATOM 21159 C C . LEU F . 45 ? 21.338 -23.320 -65.621 0.00 0 F +ATOM 21160 O O . LEU F . 45 ? 22.122 -24.178 -65.229 -4.69 0 F +ATOM 21161 C CB . LEU F . 45 ? 19.055 -23.625 -64.714 0.00 0 F +ATOM 21162 C CG . LEU F . 45 ? 17.558 -23.925 -64.840 0.00 0 F +ATOM 21163 C CD1 . LEU F . 45 ? 16.890 -23.924 -63.468 0.00 0 F +ATOM 21164 C CD2 . LEU F . 45 ? 16.872 -22.945 -65.776 0.00 0 F +ATOM 21165 N N . GLU F . 46 ? 21.674 -22.041 -65.752 0.00 0 F +ATOM 21166 C CA . GLU F . 46 ? 23.051 -21.596 -65.552 0.00 0 F +ATOM 21167 C C . GLU F . 46 ? 23.145 -20.267 -64.809 0.00 0 F +ATOM 21168 O O . GLU F . 46 ? 22.576 -19.252 -65.230 0.00 0 F +ATOM 21169 C CB . GLU F . 46 ? 23.767 -21.500 -66.889 0.00 0 F +ATOM 21170 C CG . GLU F . 46 ? 25.280 -21.513 -66.780 0.00 0 F +ATOM 21171 C CD . GLU F . 46 ? 25.976 -21.246 -68.106 0.00 0 F +ATOM 21172 O OE1 . GLU F . 46 ? 25.380 -21.501 -69.187 -3.21 0 F +ATOM 21173 O OE2 . GLU F . 46 ? 27.134 -20.777 -68.059 -4.29 0 F +ATOM 21174 N N . TRP F . 47 ? 23.873 -20.274 -63.702 0.00 0 F +ATOM 21175 C CA . TRP F . 47 ? 23.953 -19.090 -62.886 0.00 0 F +ATOM 21176 C C . TRP F . 47 ? 24.972 -18.129 -63.423 0.00 0 F +ATOM 21177 O O . TRP F . 47 ? 26.150 -18.479 -63.569 0.00 0 F +ATOM 21178 C CB . TRP F . 47 ? 24.250 -19.455 -61.447 0.00 0 F +ATOM 21179 C CG . TRP F . 47 ? 24.309 -18.249 -60.557 0.00 0 F +ATOM 21180 C CD1 . TRP F . 47 ? 23.247 -17.576 -59.968 0.00 0 F +ATOM 21181 C CD2 . TRP F . 47 ? 25.506 -17.511 -60.149 0.00 0 F +ATOM 21182 N NE1 . TRP F . 47 ? 23.691 -16.511 -59.229 0.00 0 F +ATOM 21183 C CE2 . TRP F . 47 ? 25.038 -16.412 -59.297 0.00 0 F +ATOM 21184 C CE3 . TRP F . 47 ? 26.867 -17.650 -60.386 0.00 0 F +ATOM 21185 C CZ2 . TRP F . 47 ? 25.914 -15.506 -58.720 0.00 0 F +ATOM 21186 C CZ3 . TRP F . 47 ? 27.738 -16.728 -59.799 0.00 0 F +ATOM 21187 C CH2 . TRP F . 47 ? 27.270 -15.683 -58.987 0.00 0 F +ATOM 21188 N N . LEU F . 48 ? 24.520 -16.903 -63.698 0.00 0 F +ATOM 21189 C CA . LEU F . 48 ? 25.340 -15.876 -64.347 0.00 0 F +ATOM 21190 C C . LEU F . 48 ? 26.040 -14.958 -63.368 0.00 0 F +ATOM 21191 O O . LEU F . 48 ? 27.260 -14.818 -63.393 0.00 0 F +ATOM 21192 C CB . LEU F . 48 ? 24.484 -15.019 -65.275 0.00 0 F +ATOM 21193 C CG . LEU F . 48 ? 23.697 -15.759 -66.337 0.00 0 F +ATOM 21194 C CD1 . LEU F . 48 ? 23.124 -14.746 -67.304 0.00 0 F +ATOM 21195 C CD2 . LEU F . 48 ? 24.583 -16.761 -67.052 0.00 0 F +ATOM 21196 N N . GLY F . 49 ? 25.249 -14.304 -62.528 0.00 0 F +ATOM 21197 C CA . GLY F . 49 ? 25.767 -13.367 -61.544 0.00 0 F +ATOM 21198 C C . GLY F . 49 ? 24.679 -12.872 -60.616 0.00 0 F +ATOM 21199 O O . GLY F . 49 ? 23.508 -13.283 -60.722 0.00 0 F +ATOM 21200 N N . GLU F . 50 ? 25.072 -11.987 -59.705 0.00 0 F +ATOM 21201 C CA . GLU F . 50 ? 24.149 -11.374 -58.755 0.00 0 F +ATOM 21202 C C . GLU F . 50 ? 24.614 -9.985 -58.341 0.00 0 F +ATOM 21203 O O . GLU F . 50 ? 25.809 -9.667 -58.411 0.00 0 F +ATOM 21204 C CB . GLU F . 50 ? 23.989 -12.258 -57.525 0.00 0 F +ATOM 21205 C CG . GLU F . 50 ? 25.286 -12.532 -56.789 0.00 0 F +ATOM 21206 C CD . GLU F . 50 ? 25.047 -13.072 -55.401 0.00 0 F +ATOM 21207 O OE1 . GLU F . 50 ? 23.931 -13.569 -55.157 0.00 0 F +ATOM 21208 O OE2 . GLU F . 50 ? 25.972 -12.996 -54.560 0.00 0 F +ATOM 21209 N N . ILE F . 51 ? 23.673 -9.171 -57.876 0.00 0 F +ATOM 21210 C CA . ILE F . 51 ? 23.952 -7.769 -57.610 0.00 0 F +ATOM 21211 C C . ILE F . 51 ? 23.053 -7.259 -56.490 0.00 0 F +ATOM 21212 O O . ILE F . 51 ? 21.867 -7.576 -56.452 0.00 0 F +ATOM 21213 C CB . ILE F . 51 ? 23.814 -6.930 -58.916 0.00 0 F +ATOM 21214 C CG1 . ILE F . 51 ? 24.228 -5.472 -58.705 0.00 0 F +ATOM 21215 C CG2 . ILE F . 51 ? 22.411 -7.021 -59.515 0.00 0 F +ATOM 21216 C CD1 . ILE F . 51 ? 24.281 -4.664 -59.986 0.00 0 F +ATOM 21217 N N . LEU F . 52 ? 23.627 -6.493 -55.567 0.00 0 F +ATOM 21218 C CA . LEU F . 52 ? 22.850 -5.911 -54.476 0.00 0 F +ATOM 21219 C C . LEU F . 52 ? 22.530 -4.462 -54.779 0.00 0 F +ATOM 21220 O O . LEU F . 52 ? 23.415 -3.612 -54.687 0.00 0 F +ATOM 21221 C CB . LEU F . 52 ? 23.602 -6.002 -53.146 0.00 0 F +ATOM 21222 C CG . LEU F . 52 ? 22.790 -5.613 -51.905 0.00 0 F +ATOM 21223 C CD1 . LEU F . 52 ? 21.648 -6.604 -51.693 0.00 0 F +ATOM 21224 C CD2 . LEU F . 52 ? 23.680 -5.536 -50.673 0.00 0 F +ATOM 21225 N N . PRO F . 53 ? 21.263 -4.173 -55.132 0.00 0 F +ATOM 21226 C CA . PRO F . 53 ? 20.796 -2.853 -55.538 0.00 0 F +ATOM 21227 C C . PRO F . 53 ? 21.413 -1.668 -54.785 0.00 0 F +ATOM 21228 O O . PRO F . 53 ? 21.586 -0.597 -55.374 -1.07 0 F +ATOM 21229 C CB . PRO F . 53 ? 19.304 -2.946 -55.286 0.00 0 F +ATOM 21230 C CG . PRO F . 53 ? 18.991 -4.347 -55.669 0.00 0 F +ATOM 21231 C CD . PRO F . 53 ? 20.167 -5.158 -55.189 0.00 0 F +ATOM 21232 N N . GLY F . 54 ? 21.749 -1.857 -53.511 0.00 0 F +ATOM 21233 C CA . GLY F . 54 ? 22.459 -0.829 -52.726 0.00 0 F +ATOM 21234 C C . GLY F . 54 ? 23.717 -0.292 -53.404 0.00 0 F +ATOM 21235 O O . GLY F . 54 ? 23.648 0.635 -54.213 0.00 0 F +ATOM 21236 N N . SER F . 55 ? 24.869 -0.870 -53.074 -1.51 0 F +ATOM 21237 C CA . SER F . 55 ? 26.113 -0.458 -53.711 0.00 0 F +ATOM 21238 C C . SER F . 55 ? 26.496 -1.478 -54.758 0.00 0 F +ATOM 21239 O O . SER F . 55 ? 26.016 -2.614 -54.727 0.00 0 F +ATOM 21240 C CB . SER F . 55 ? 27.245 -0.297 -52.692 0.00 0 F +ATOM 21241 O OG . SER F . 55 ? 28.120 -1.408 -52.717 0.00 0 F +ATOM 21242 N N . GLY F . 56 ? 27.372 -1.068 -55.671 0.00 0 F +ATOM 21243 C CA . GLY F . 56 ? 27.840 -1.932 -56.740 0.00 0 F +ATOM 21244 C C . GLY F . 56 ? 28.672 -3.079 -56.212 0.00 0 F +ATOM 21245 O O . GLY F . 56 ? 29.872 -3.173 -56.497 0.00 0 F +ATOM 21246 N N . TYR F . 57 ? 28.044 -3.932 -55.405 0.00 0 F +ATOM 21247 C CA . TYR F . 57 ? 28.605 -5.235 -55.100 0.00 0 F +ATOM 21248 C C . TYR F . 57 ? 28.061 -6.179 -56.161 0.00 0 F +ATOM 21249 O O . TYR F . 57 ? 26.841 -6.273 -56.353 0.00 0 F +ATOM 21250 C CB . TYR F . 57 ? 28.201 -5.713 -53.707 0.00 0 F +ATOM 21251 C CG . TYR F . 57 ? 28.626 -4.829 -52.554 0.00 0 F +ATOM 21252 C CD1 . TYR F . 57 ? 29.850 -4.151 -52.568 0.00 0 F +ATOM 21253 C CD2 . TYR F . 57 ? 27.811 -4.697 -51.428 0.00 0 F +ATOM 21254 C CE1 . TYR F . 57 ? 30.234 -3.344 -51.504 0.00 0 F +ATOM 21255 C CE2 . TYR F . 57 ? 28.187 -3.898 -50.359 0.00 0 F +ATOM 21256 C CZ . TYR F . 57 ? 29.393 -3.224 -50.402 0.00 0 F +ATOM 21257 O OH . TYR F . 57 ? 29.759 -2.436 -49.338 -0.95 0 F +ATOM 21258 N N . ILE F . 58 ? 28.967 -6.840 -56.874 -0.42 0 F +ATOM 21259 C CA . ILE F . 58 ? 28.595 -7.775 -57.933 0.00 0 F +ATOM 21260 C C . ILE F . 58 ? 29.407 -9.062 -57.796 0.00 0 F +ATOM 21261 O O . ILE F . 58 ? 30.557 -9.029 -57.337 -4.43 0 F +ATOM 21262 C CB . ILE F . 58 ? 28.796 -7.150 -59.336 0.00 0 F +ATOM 21263 C CG1 . ILE F . 58 ? 27.697 -6.111 -59.631 0.00 0 F +ATOM 21264 C CG2 . ILE F . 58 ? 28.775 -8.230 -60.408 0.00 0 F +ATOM 21265 C CD1 . ILE F . 58 ? 28.056 -5.042 -60.646 0.00 0 F +ATOM 21266 N N . HIS F . 59 ? 28.800 -10.194 -58.153 0.00 0 F +ATOM 21267 C CA . HIS F . 59 ? 29.532 -11.458 -58.223 0.00 0 F +ATOM 21268 C C . HIS F . 59 ? 29.174 -12.202 -59.464 0.00 0 F +ATOM 21269 O O . HIS F . 59 ? 28.011 -12.510 -59.706 0.00 0 F +ATOM 21270 C CB . HIS F . 59 ? 29.340 -12.306 -56.973 0.00 0 F +ATOM 21271 C CG . HIS F . 59 ? 29.896 -11.669 -55.723 0.00 0 F +ATOM 21272 N ND1 . HIS F . 59 ? 31.088 -12.005 -55.214 0.00 0 F +ATOM 21273 C CD2 . HIS F . 59 ? 29.380 -10.668 -54.893 0.00 0 F +ATOM 21274 C CE1 . HIS F . 59 ? 31.328 -11.267 -54.106 0.00 0 F +ATOM 21275 N NE2 . HIS F . 59 ? 30.281 -10.452 -53.913 0.00 0 F +ATOM 21276 N N . TYR F . 60 ? 30.203 -12.472 -60.263 -1.09 0 F +ATOM 21277 C CA . TYR F . 60 ? 30.083 -12.959 -61.626 0.00 0 F +ATOM 21278 C C . TYR F . 60 ? 30.470 -14.425 -61.697 0.00 0 F +ATOM 21279 O O . TYR F . 60 ? 31.386 -14.863 -61.004 0.00 0 F +ATOM 21280 C CB . TYR F . 60 ? 31.064 -12.188 -62.526 0.00 0 F +ATOM 21281 C CG . TYR F . 60 ? 30.642 -10.799 -62.947 0.00 0 F +ATOM 21282 C CD1 . TYR F . 60 ? 31.444 -9.684 -62.671 0.00 0 F +ATOM 21283 C CD2 . TYR F . 60 ? 29.455 -10.594 -63.652 0.00 0 F +ATOM 21284 C CE1 . TYR F . 60 ? 31.060 -8.401 -63.080 0.00 0 F +ATOM 21285 C CE2 . TYR F . 60 ? 29.064 -9.323 -64.061 0.00 0 F +ATOM 21286 C CZ . TYR F . 60 ? 29.858 -8.231 -63.773 0.00 0 F +ATOM 21287 O OH . TYR F . 60 ? 29.429 -6.987 -64.183 -3.62 0 F +ATOM 21288 N N . ASN F . 61 ? 29.783 -15.182 -62.544 0.00 0 F +ATOM 21289 C CA . ASN F . 61 ? 30.302 -16.456 -63.024 0.00 0 F +ATOM 21290 C C . ASN F . 61 ? 31.343 -16.127 -64.093 0.00 0 F +ATOM 21291 O O . ASN F . 61 ? 31.024 -15.444 -65.072 0.00 0 F +ATOM 21292 C CB . ASN F . 61 ? 29.169 -17.295 -63.617 0.00 0 F +ATOM 21293 C CG . ASN F . 61 ? 29.645 -18.616 -64.186 0.00 0 F +ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F +ATOM 21295 N ND2 . ASN F . 61 ? 28.799 -19.246 -64.990 -2.19 0 F +ATOM 21296 N N . GLU F . 62 ? 32.577 -16.600 -63.906 -1.09 0 F +ATOM 21297 C CA . GLU F . 62 ? 33.702 -16.224 -64.786 0.00 0 F +ATOM 21298 C C . GLU F . 62 ? 33.452 -16.483 -66.261 0.00 0 F +ATOM 21299 O O . GLU F . 62 ? 33.807 -15.664 -67.100 -4.43 0 F +ATOM 21300 C CB . GLU F . 62 ? 35.029 -16.849 -64.345 0.00 0 F +ATOM 21301 C CG . GLU F . 62 ? 35.800 -15.982 -63.363 0.00 0 F +ATOM 21302 C CD . GLU F . 62 ? 37.306 -16.022 -63.575 0.00 0 F +ATOM 21303 O OE1 . GLU F . 62 ? 37.911 -17.118 -63.462 0.00 0 F +ATOM 21304 O OE2 . GLU F . 62 ? 37.892 -14.945 -63.843 0.00 0 F +ATOM 21305 N N . LYS F . 63 ? 32.819 -17.607 -66.570 0.00 0 F +ATOM 21306 C CA . LYS F . 63 ? 32.441 -17.918 -67.941 0.00 0 F +ATOM 21307 C C . LYS F . 63 ? 31.844 -16.709 -68.657 0.00 0 F +ATOM 21308 O O . LYS F . 63 ? 32.034 -16.546 -69.862 -7.90 0 F +ATOM 21309 C CB . LYS F . 63 ? 31.454 -19.087 -67.985 0.00 0 F +ATOM 21310 C CG . LYS F . 63 ? 32.093 -20.458 -67.810 0.00 0 F +ATOM 21311 C CD . LYS F . 63 ? 31.038 -21.555 -67.748 0.00 0 F +ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F +ATOM 21313 N NZ . LYS F . 63 ? 30.558 -23.878 -66.980 0.00 0 F +ATOM 21314 N N . PHE F . 64 ? 31.141 -15.858 -67.913 0.00 0 F +ATOM 21315 C CA . PHE F . 64 ? 30.430 -14.723 -68.505 0.00 0 F +ATOM 21316 C C . PHE F . 64 ? 31.115 -13.380 -68.271 0.00 0 F +ATOM 21317 O O . PHE F . 64 ? 30.560 -12.331 -68.620 0.00 0 F +ATOM 21318 C CB . PHE F . 64 ? 28.965 -14.691 -68.032 0.00 0 F +ATOM 21319 C CG . PHE F . 64 ? 28.128 -15.822 -68.577 0.00 0 F +ATOM 21320 C CD1 . PHE F . 64 ? 28.269 -17.121 -68.082 0.00 0 F +ATOM 21321 C CD2 . PHE F . 64 ? 27.206 -15.595 -69.594 0.00 0 F +ATOM 21322 C CE1 . PHE F . 64 ? 27.510 -18.162 -68.594 0.00 0 F +ATOM 21323 C CE2 . PHE F . 64 ? 26.443 -16.639 -70.107 0.00 0 F +ATOM 21324 C CZ . PHE F . 64 ? 26.595 -17.924 -69.607 0.00 0 F +ATOM 21325 N N . LYS F . 65 ? 32.315 -13.401 -67.692 0.00 0 F +ATOM 21326 C CA . LYS F . 65 ? 33.059 -12.157 -67.488 0.00 0 F +ATOM 21327 C C . LYS F . 65 ? 33.279 -11.462 -68.821 0.00 0 F +ATOM 21328 O O . LYS F . 65 ? 33.969 -11.978 -69.697 -6.83 0 F +ATOM 21329 C CB . LYS F . 65 ? 34.388 -12.384 -66.756 0.00 0 F +ATOM 21330 C CG . LYS F . 65 ? 34.211 -12.692 -65.276 0.00 0 F +ATOM 21331 C CD . LYS F . 65 ? 35.390 -12.246 -64.426 0.00 0 F +ATOM 21332 C CE . LYS F . 65 ? 35.056 -12.403 -62.952 0.00 0 F +ATOM 21333 N NZ . LYS F . 65 ? 36.024 -11.698 -62.072 -0.59 0 F +ATOM 21334 N N . GLY F . 66 ? 32.657 -10.300 -68.971 -6.56 0 F +ATOM 21335 C CA . GLY F . 66 ? 32.764 -9.522 -70.194 0.00 0 F +ATOM 21336 C C . GLY F . 66 ? 31.796 -10.016 -71.249 0.00 0 F +ATOM 21337 O O . GLY F . 66 ? 32.036 -9.859 -72.446 -1.88 0 F +ATOM 21338 N N . LYS F . 67 ? 30.709 -10.626 -70.795 0.00 0 F +ATOM 21339 C CA . LYS F . 67 ? 29.623 -11.037 -71.663 0.00 0 F +ATOM 21340 C C . LYS F . 67 ? 28.375 -10.411 -71.085 0.00 0 F +ATOM 21341 O O . LYS F . 67 ? 27.580 -9.796 -71.799 0.00 0 F +ATOM 21342 C CB . LYS F . 67 ? 29.503 -12.565 -71.659 0.00 0 F +ATOM 21343 C CG . LYS F . 67 ? 28.589 -13.156 -72.719 0.00 0 F +ATOM 21344 C CD . LYS F . 67 ? 29.356 -13.432 -74.001 0.00 0 F +ATOM 21345 C CE . LYS F . 67 ? 28.427 -13.397 -75.202 0.00 0 F +ATOM 21346 N NZ . LYS F . 67 ? 29.066 -12.797 -76.407 -1.26 0 F +ATOM 21347 N N . ALA F . 68 ? 28.232 -10.573 -69.768 0.00 0 F +ATOM 21348 C CA . ALA F . 68 ? 27.118 -10.039 -68.988 0.00 0 F +ATOM 21349 C C . ALA F . 68 ? 27.577 -8.898 -68.074 0.00 0 F +ATOM 21350 O O . ALA F . 68 ? 28.629 -8.990 -67.429 -1.07 0 F +ATOM 21351 C CB . ALA F . 68 ? 26.502 -11.149 -68.163 0.00 0 F +ATOM 21352 N N . THR F . 69 ? 26.800 -7.817 -68.031 0.00 0 F +ATOM 21353 C CA . THR F . 69 ? 27.087 -6.697 -67.126 0.00 0 F +ATOM 21354 C C . THR F . 69 ? 25.824 -6.321 -66.358 0.00 0 F +ATOM 21355 O O . THR F . 69 ? 24.722 -6.271 -66.924 0.00 0 F +ATOM 21356 C CB . THR F . 69 ? 27.645 -5.458 -67.864 0.00 0 F +ATOM 21357 O OG1 . THR F . 69 ? 26.736 -5.058 -68.895 0.00 0 F +ATOM 21358 C CG2 . THR F . 69 ? 29.022 -5.754 -68.488 0.00 0 F +ATOM 21359 N N . PHE F . 70 ? 25.983 -6.066 -65.065 0.00 0 F +ATOM 21360 C CA . PHE F . 70 ? 24.826 -5.848 -64.212 0.00 0 F +ATOM 21361 C C . PHE F . 70 ? 24.777 -4.443 -63.650 0.00 0 F +ATOM 21362 O O . PHE F . 70 ? 25.796 -3.876 -63.249 0.00 0 F +ATOM 21363 C CB . PHE F . 70 ? 24.766 -6.891 -63.085 0.00 0 F +ATOM 21364 C CG . PHE F . 70 ? 24.844 -8.317 -63.569 0.00 0 F +ATOM 21365 C CD1 . PHE F . 70 ? 23.748 -8.925 -64.186 0.00 0 F +ATOM 21366 C CD2 . PHE F . 70 ? 26.016 -9.052 -63.423 0.00 0 F +ATOM 21367 C CE1 . PHE F . 70 ? 23.825 -10.237 -64.639 0.00 0 F +ATOM 21368 C CE2 . PHE F . 70 ? 26.092 -10.360 -63.881 0.00 0 F +ATOM 21369 C CZ . PHE F . 70 ? 25.001 -10.955 -64.484 0.00 0 F +ATOM 21370 N N . THR F . 71 ? 23.565 -3.898 -63.644 0.00 0 F +ATOM 21371 C CA . THR F . 71 ? 23.260 -2.601 -63.065 0.00 0 F +ATOM 21372 C C . THR F . 71 ? 21.893 -2.656 -62.409 0.00 0 F +ATOM 21373 O O . THR F . 71 ? 21.058 -3.508 -62.738 0.00 0 F +ATOM 21374 C CB . THR F . 71 ? 23.201 -1.485 -64.132 0.00 0 F +ATOM 21375 O OG1 . THR F . 71 ? 22.187 -1.795 -65.108 0.00 0 F +ATOM 21376 C CG2 . THR F . 71 ? 24.564 -1.269 -64.804 0.00 0 F +ATOM 21377 N N . THR F . 72 ? 21.662 -1.725 -61.493 -2.19 0 F +ATOM 21378 C CA . THR F . 72 ? 20.361 -1.558 -60.848 0.00 0 F +ATOM 21379 C C . THR F . 72 ? 20.015 -0.071 -60.849 0.00 0 F +ATOM 21380 O O . THR F . 72 ? 20.901 0.781 -60.925 0.00 0 F +ATOM 21381 C CB . THR F . 72 ? 20.395 -2.066 -59.390 0.00 0 F +ATOM 21382 O OG1 . THR F . 72 ? 21.521 -1.494 -58.711 0.00 0 F +ATOM 21383 C CG2 . THR F . 72 ? 20.535 -3.573 -59.347 0.00 0 F +ATOM 21384 N N . ASP F . 73 ? 18.733 0.240 -60.761 0.00 0 F +ATOM 21385 C CA . ASP F . 73 ? 18.298 1.614 -60.612 0.00 0 F +ATOM 21386 C C . ASP F . 73 ? 17.371 1.691 -59.405 0.00 0 F +ATOM 21387 O O . ASP F . 73 ? 16.212 1.258 -59.467 0.00 0 F +ATOM 21388 C CB . ASP F . 73 ? 17.593 2.075 -61.886 0.00 0 F +ATOM 21389 C CG . ASP F . 73 ? 17.079 3.502 -61.804 0.00 0 F +ATOM 21390 O OD1 . ASP F . 73 ? 16.786 3.992 -60.693 0.00 0 F +ATOM 21391 O OD2 . ASP F . 73 ? 16.951 4.132 -62.874 0.00 0 F +ATOM 21392 N N . THR F . 74 ? 17.886 2.242 -58.309 -1.09 0 F +ATOM 21393 C CA . THR F . 74 ? 17.152 2.276 -57.051 0.00 0 F +ATOM 21394 C C . THR F . 74 ? 15.851 3.041 -57.187 0.00 0 F +ATOM 21395 O O . THR F . 74 ? 14.821 2.584 -56.702 -2.55 0 F +ATOM 21396 C CB . THR F . 74 ? 17.967 2.918 -55.928 0.00 0 F +ATOM 21397 O OG1 . THR F . 74 ? 19.324 2.463 -55.990 0.00 0 F +ATOM 21398 C CG2 . THR F . 74 ? 17.370 2.558 -54.583 0.00 0 F +ATOM 21399 N N . SER F . 75 ? 15.898 4.190 -57.860 -2.19 0 F +ATOM 21400 C CA . SER F . 75 ? 14.723 5.056 -57.997 0.00 0 F +ATOM 21401 C C . SER F . 75 ? 13.537 4.415 -58.729 0.00 0 F +ATOM 21402 O O . SER F . 75 ? 12.403 4.859 -58.572 0.00 0 F +ATOM 21403 C CB . SER F . 75 ? 15.092 6.409 -58.620 0.00 0 F +ATOM 21404 O OG . SER F . 75 ? 15.448 6.289 -59.986 0.00 0 F +ATOM 21405 N N . SER F . 76 ? 13.786 3.363 -59.500 0.00 0 F +ATOM 21406 C CA . SER F . 76 ? 12.699 2.685 -60.215 0.00 0 F +ATOM 21407 C C . SER F . 76 ? 12.594 1.202 -59.864 0.00 0 F +ATOM 21408 O O . SER F . 76 ? 11.926 0.433 -60.573 -0.40 0 F +ATOM 21409 C CB . SER F . 76 ? 12.884 2.843 -61.727 0.00 0 F +ATOM 21410 O OG . SER F . 76 ? 14.152 2.356 -62.133 -2.14 0 F +ATOM 21411 N N . ASN F . 77 ? 13.259 0.804 -58.775 0.00 0 F +ATOM 21412 C CA . ASN F . 77 ? 13.340 -0.606 -58.365 0.00 0 F +ATOM 21413 C C . ASN F . 77 ? 13.494 -1.591 -59.521 0.00 0 F +ATOM 21414 O O . ASN F . 77 ? 12.803 -2.611 -59.572 0.00 0 F +ATOM 21415 C CB . ASN F . 77 ? 12.134 -0.993 -57.511 0.00 0 F +ATOM 21416 C CG . ASN F . 77 ? 12.057 -0.202 -56.235 0.00 0 F +ATOM 21417 O OD1 . ASN F . 77 ? 13.073 0.262 -55.720 -0.81 0 F +ATOM 21418 N ND2 . ASN F . 77 ? 10.852 -0.035 -55.719 0.00 0 F +ATOM 21419 N N . THR F . 78 ? 14.396 -1.276 -60.447 0.00 0 F +ATOM 21420 C CA . THR F . 78 ? 14.635 -2.129 -61.606 0.00 0 F +ATOM 21421 C C . THR F . 78 ? 16.081 -2.604 -61.659 0.00 0 F +ATOM 21422 O O . THR F . 78 ? 17.009 -1.807 -61.494 0.00 0 F +ATOM 21423 C CB . THR F . 78 ? 14.277 -1.408 -62.919 0.00 0 F +ATOM 21424 O OG1 . THR F . 78 ? 12.951 -0.879 -62.825 -0.14 0 F +ATOM 21425 C CG2 . THR F . 78 ? 14.345 -2.366 -64.093 0.00 0 F +ATOM 21426 N N . ALA F . 79 ? 16.261 -3.903 -61.873 0.00 0 F +ATOM 21427 C CA . ALA F . 79 ? 17.579 -4.462 -62.128 0.00 0 F +ATOM 21428 C C . ALA F . 79 ? 17.764 -4.659 -63.621 0.00 0 F +ATOM 21429 O O . ALA F . 79 ? 16.804 -4.916 -64.338 0.00 0 F +ATOM 21430 C CB . ALA F . 79 ? 17.746 -5.777 -61.400 0.00 0 F +ATOM 21431 N N . TYR F . 80 ? 19.001 -4.531 -64.085 0.00 0 F +ATOM 21432 C CA . TYR F . 80 ? 19.295 -4.646 -65.502 0.00 0 F +ATOM 21433 C C . TYR F . 80 ? 20.439 -5.596 -65.770 0.00 0 F +ATOM 21434 O O . TYR F . 80 ? 21.418 -5.663 -65.018 0.00 0 F +ATOM 21435 C CB . TYR F . 80 ? 19.659 -3.291 -66.095 0.00 0 F +ATOM 21436 C CG . TYR F . 80 ? 18.570 -2.240 -66.056 0.00 0 F +ATOM 21437 C CD1 . TYR F . 80 ? 17.550 -2.219 -67.007 0.00 0 F +ATOM 21438 C CD2 . TYR F . 80 ? 18.588 -1.239 -65.094 0.00 0 F +ATOM 21439 C CE1 . TYR F . 80 ? 16.568 -1.245 -66.979 0.00 0 F +ATOM 21440 C CE2 . TYR F . 80 ? 17.606 -0.267 -65.059 0.00 0 F +ATOM 21441 C CZ . TYR F . 80 ? 16.600 -0.271 -66.000 0.00 0 F +ATOM 21442 O OH . TYR F . 80 ? 15.624 0.709 -65.944 -6.17 0 F +ATOM 21443 N N . MET F . 81 ? 20.310 -6.320 -66.869 0.00 0 F +ATOM 21444 C CA . MET F . 81 ? 21.390 -7.153 -67.375 0.00 0 F +ATOM 21445 C C . MET F . 81 ? 21.616 -6.867 -68.855 0.00 0 F +ATOM 21446 O O . MET F . 81 ? 20.653 -6.759 -69.636 0.00 0 F +ATOM 21447 C CB . MET F . 81 ? 21.066 -8.627 -67.160 0.00 0 F +ATOM 21448 C CG . MET F . 81 ? 22.214 -9.566 -67.438 0.00 0 F +ATOM 21449 S SD . MET F . 81 ? 21.559 -11.202 -67.768 0.00 0 F +ATOM 21450 C CE . MET F . 81 ? 23.098 -12.110 -67.747 0.00 0 F +ATOM 21451 N N . GLN F . 82 ? 22.890 -6.729 -69.221 0.00 0 F +ATOM 21452 C CA . GLN F . 82 ? 23.275 -6.485 -70.601 0.00 0 F +ATOM 21453 C C . GLN F . 82 ? 24.075 -7.635 -71.172 0.00 0 F +ATOM 21454 O O . GLN F . 82 ? 25.061 -8.080 -70.578 0.00 0 F +ATOM 21455 C CB . GLN F . 82 ? 24.060 -5.184 -70.735 0.00 0 F +ATOM 21456 C CG . GLN F . 82 ? 23.196 -3.948 -70.948 0.00 0 F +ATOM 21457 C CD . GLN F . 82 ? 24.014 -2.722 -71.329 0.00 0 F +ATOM 21458 O OE1 . GLN F . 82 ? 25.052 -2.444 -70.718 -0.95 0 F +ATOM 21459 N NE2 . GLN F . 82 ? 23.549 -1.979 -72.341 -1.93 0 F +ATOM 21460 N N . LEU F . 83 ? 23.624 -8.115 -72.326 0.00 0 F +ATOM 21461 C CA . LEU F . 83 ? 24.341 -9.131 -73.093 0.00 0 F +ATOM 21462 C C . LEU F . 83 ? 24.942 -8.463 -74.326 0.00 0 F +ATOM 21463 O O . LEU F . 83 ? 24.325 -7.579 -74.923 0.00 0 F +ATOM 21464 C CB . LEU F . 83 ? 23.399 -10.272 -73.480 0.00 0 F +ATOM 21465 C CG . LEU F . 83 ? 22.727 -10.974 -72.294 0.00 0 F +ATOM 21466 C CD1 . LEU F . 83 ? 21.494 -11.751 -72.729 0.00 0 F +ATOM 21467 C CD2 . LEU F . 83 ? 23.707 -11.874 -71.548 0.00 0 F +ATOM 21468 N N . SER F . 84 ? 26.152 -8.874 -74.692 0.00 0 F +ATOM 21469 C CA . SER F . 84 ? 26.918 -8.186 -75.725 0.00 0 F +ATOM 21470 C C . SER F . 84 ? 27.756 -9.165 -76.535 0.00 0 F +ATOM 21471 O O . SER F . 84 ? 28.227 -10.173 -75.986 0.00 0 F +ATOM 21472 C CB . SER F . 84 ? 27.826 -7.132 -75.085 0.00 0 F +ATOM 21473 O OG . SER F . 84 ? 28.804 -7.739 -74.256 -2.69 0 F +ATOM 21474 N N . SER F . 85 ? 27.961 -8.841 -77.821 0.00 0 F +ATOM 21475 C CA . SER F . 85 ? 28.618 -9.729 -78.813 0.00 0 F +ATOM 21476 C C . SER F . 85 ? 27.763 -10.963 -79.050 0.00 0 F +ATOM 21477 O O . SER F . 85 ? 28.264 -12.087 -79.119 -3.21 0 F +ATOM 21478 C CB . SER F . 85 ? 30.037 -10.146 -78.390 0.00 0 F +ATOM 21479 O OG . SER F . 85 ? 30.894 -9.030 -78.261 -2.55 0 F +ATOM 21480 N N . LEU F . 86 ? 26.463 -10.735 -79.171 0.00 0 F +ATOM 21481 C CA . LEU F . 86 ? 25.502 -11.817 -79.211 0.00 0 F +ATOM 21482 C C . LEU F . 86 ? 25.811 -12.829 -80.310 0.00 0 F +ATOM 21483 O O . LEU F . 86 ? 26.132 -12.457 -81.440 -1.07 0 F +ATOM 21484 C CB . LEU F . 86 ? 24.087 -11.261 -79.352 0.00 0 F +ATOM 21485 C CG . LEU F . 86 ? 23.577 -10.419 -78.183 0.00 0 F +ATOM 21486 C CD1 . LEU F . 86 ? 22.386 -9.590 -78.621 0.00 0 F +ATOM 21487 C CD2 . LEU F . 86 ? 23.209 -11.284 -76.993 0.00 0 F +ATOM 21488 N N . THR F . 87 ? 25.760 -14.107 -79.939 0.00 0 F +ATOM 21489 C CA . THR F . 87 ? 25.847 -15.231 -80.874 0.00 0 F +ATOM 21490 C C . THR F . 87 ? 24.634 -16.137 -80.655 0.00 0 F +ATOM 21491 O O . THR F . 87 ? 23.619 -15.696 -80.122 0.00 0 F +ATOM 21492 C CB . THR F . 87 ? 27.156 -16.041 -80.707 0.00 0 F +ATOM 21493 O OG1 . THR F . 87 ? 27.198 -16.638 -79.404 -1.07 0 F +ATOM 21494 C CG2 . THR F . 87 ? 28.394 -15.154 -80.921 0.00 0 F +ATOM 21495 N N . SER F . 88 ? 24.742 -17.395 -81.067 0.00 0 F +ATOM 21496 C CA . SER F . 88 ? 23.663 -18.368 -80.890 0.00 0 F +ATOM 21497 C C . SER F . 88 ? 23.688 -18.935 -79.472 0.00 0 F +ATOM 21498 O O . SER F . 88 ? 22.667 -19.411 -78.967 -2.69 0 F +ATOM 21499 C CB . SER F . 88 ? 23.809 -19.502 -81.902 0.00 0 F +ATOM 21500 O OG . SER F . 88 ? 24.441 -19.040 -83.082 -0.14 0 F +ATOM 21501 N N . GLU F . 89 ? 24.871 -18.887 -78.852 0.00 0 F +ATOM 21502 C CA . GLU F . 89 ? 25.067 -19.306 -77.464 0.00 0 F +ATOM 21503 C C . GLU F . 89 ? 24.219 -18.454 -76.542 0.00 0 F +ATOM 21504 O O . GLU F . 89 ? 23.697 -18.941 -75.546 0.00 0 F +ATOM 21505 C CB . GLU F . 89 ? 26.534 -19.165 -77.036 0.00 0 F +ATOM 21506 C CG . GLU F . 89 ? 27.567 -19.652 -78.035 0.00 0 F +ATOM 21507 C CD . GLU F . 89 ? 27.457 -21.135 -78.309 0.00 0 F +ATOM 21508 O OE1 . GLU F . 89 ? 26.521 -21.541 -79.036 -2.55 0 F +ATOM 21509 O OE2 . GLU F . 89 ? 28.315 -21.893 -77.804 0.00 0 F +ATOM 21510 N N . ASP F . 90 ? 24.088 -17.178 -76.886 0.00 0 F +ATOM 21511 C CA . ASP F . 90 ? 23.396 -16.218 -76.045 0.00 0 F +ATOM 21512 C C . ASP F . 90 ? 21.894 -16.306 -76.220 0.00 0 F +ATOM 21513 O O . ASP F . 90 ? 21.130 -15.688 -75.482 0.00 0 F +ATOM 21514 C CB . ASP F . 90 ? 23.906 -14.826 -76.364 0.00 0 F +ATOM 21515 C CG . ASP F . 90 ? 25.413 -14.742 -76.276 0.00 0 F +ATOM 21516 O OD1 . ASP F . 90 ? 26.017 -15.491 -75.470 -2.14 0 F +ATOM 21517 O OD2 . ASP F . 90 ? 26.001 -13.933 -77.017 0.00 0 F +ATOM 21518 N N . SER F . 91 ? 21.481 -17.099 -77.198 0.00 0 F +ATOM 21519 C CA . SER F . 91 ? 20.081 -17.299 -77.487 0.00 0 F +ATOM 21520 C C . SER F . 91 ? 19.482 -18.221 -76.414 0.00 0 F +ATOM 21521 O O . SER F . 91 ? 19.839 -19.402 -76.320 -2.14 0 F +ATOM 21522 C CB . SER F . 91 ? 19.937 -17.878 -78.896 0.00 0 F +ATOM 21523 O OG . SER F . 91 ? 18.817 -17.337 -79.564 -0.54 0 F +ATOM 21524 N N . ALA F . 92 ? 18.599 -17.663 -75.584 0.00 0 F +ATOM 21525 C CA . ALA F . 92 ? 18.046 -18.381 -74.429 0.00 0 F +ATOM 21526 C C . ALA F . 92 ? 16.894 -17.638 -73.790 0.00 0 F +ATOM 21527 O O . ALA F . 92 ? 16.490 -16.583 -74.261 -1.07 0 F +ATOM 21528 C CB . ALA F . 92 ? 19.124 -18.626 -73.387 0.00 0 F +ATOM 21529 N N . VAL F . 93 ? 16.359 -18.211 -72.717 -1.09 0 F +ATOM 21530 C CA . VAL F . 93 ? 15.453 -17.492 -71.820 0.00 0 F +ATOM 21531 C C . VAL F . 93 ? 16.242 -17.078 -70.570 0.00 0 F +ATOM 21532 O O . VAL F . 93 ? 17.104 -17.833 -70.072 0.00 0 F +ATOM 21533 C CB . VAL F . 93 ? 14.216 -18.332 -71.455 0.00 0 F +ATOM 21534 C CG1 . VAL F . 93 ? 13.237 -17.529 -70.594 0.00 0 F +ATOM 21535 C CG2 . VAL F . 93 ? 13.539 -18.826 -72.724 0.00 0 F +ATOM 21536 N N . TYR F . 94 ? 15.974 -15.869 -70.086 0.00 0 F +ATOM 21537 C CA . TYR F . 94 ? 16.745 -15.318 -68.982 0.00 0 F +ATOM 21538 C C . TYR F . 94 ? 15.855 -15.015 -67.791 0.00 0 F +ATOM 21539 O O . TYR F . 94 ? 14.833 -14.339 -67.917 0.00 0 F +ATOM 21540 C CB . TYR F . 94 ? 17.560 -14.093 -69.442 0.00 0 F +ATOM 21541 C CG . TYR F . 94 ? 18.705 -14.479 -70.362 0.00 0 F +ATOM 21542 C CD1 . TYR F . 94 ? 18.496 -14.673 -71.732 0.00 0 F +ATOM 21543 C CD2 . TYR F . 94 ? 19.990 -14.687 -69.859 0.00 0 F +ATOM 21544 C CE1 . TYR F . 94 ? 19.531 -15.047 -72.574 0.00 0 F +ATOM 21545 C CE2 . TYR F . 94 ? 21.033 -15.063 -70.696 0.00 0 F +ATOM 21546 C CZ . TYR F . 94 ? 20.797 -15.241 -72.051 0.00 0 F +ATOM 21547 O OH . TYR F . 94 ? 21.827 -15.620 -72.882 0.00 0 F +ATOM 21548 N N . TYR F . 95 ? 16.237 -15.551 -66.638 0.00 0 F +ATOM 21549 C CA . TYR F . 95 ? 15.483 -15.318 -65.402 0.00 0 F +ATOM 21550 C C . TYR F . 95 ? 16.205 -14.389 -64.411 0.00 0 F +ATOM 21551 O O . TYR F . 95 ? 17.433 -14.468 -64.230 0.00 0 F +ATOM 21552 C CB . TYR F . 95 ? 15.115 -16.655 -64.723 0.00 0 F +ATOM 21553 C CG . TYR F . 95 ? 14.152 -17.501 -65.528 0.00 0 F +ATOM 21554 C CD1 . TYR F . 95 ? 14.594 -18.622 -66.231 0.00 0 F +ATOM 21555 C CD2 . TYR F . 95 ? 12.797 -17.171 -65.595 0.00 0 F +ATOM 21556 C CE1 . TYR F . 95 ? 13.716 -19.393 -66.978 0.00 0 F +ATOM 21557 C CE2 . TYR F . 95 ? 11.908 -17.932 -66.340 0.00 0 F +ATOM 21558 C CZ . TYR F . 95 ? 12.373 -19.037 -67.028 0.00 0 F +ATOM 21559 O OH . TYR F . 95 ? 11.484 -19.783 -67.759 -8.57 0 F +ATOM 21560 N N . CYS F . 96 ? 15.437 -13.490 -63.797 0.00 0 F +ATOM 21561 C CA . CYS F . 96 ? 15.891 -12.838 -62.576 0.00 0 F +ATOM 21562 C C . CYS F . 96 ? 15.124 -13.425 -61.400 0.00 0 F +ATOM 21563 O O . CYS F . 96 ? 13.919 -13.714 -61.501 0.00 0 F +ATOM 21564 C CB . CYS F . 96 ? 15.715 -11.320 -62.617 0.00 0 F +ATOM 21565 S SG . CYS F . 96 ? 13.996 -10.852 -62.828 0.00 0 F +ATOM 21566 N N . SER F . 97 ? 15.843 -13.628 -60.300 0.00 0 F +ATOM 21567 C CA . SER F . 97 ? 15.226 -14.004 -59.043 0.00 0 F +ATOM 21568 C C . SER F . 97 ? 15.865 -13.226 -57.901 0.00 0 F +ATOM 21569 O O . SER F . 97 ? 16.531 -12.211 -58.125 0.00 0 F +ATOM 21570 C CB . SER F . 97 ? 15.283 -15.524 -58.818 0.00 0 F +ATOM 21571 O OG . SER F . 97 ? 16.545 -15.938 -58.337 0.00 0 F +ATOM 21572 N N . ARG F . 98 ? 15.669 -13.724 -56.686 0.00 0 F +ATOM 21573 C CA . ARG F . 98 ? 15.904 -12.973 -55.465 0.00 0 F +ATOM 21574 C C . ARG F . 98 ? 16.739 -13.830 -54.542 0.00 0 F +ATOM 21575 O O . ARG F . 98 ? 16.536 -15.036 -54.488 0.00 0 F +ATOM 21576 C CB . ARG F . 98 ? 14.547 -12.731 -54.816 0.00 0 F +ATOM 21577 C CG . ARG F . 98 ? 14.528 -11.703 -53.720 0.00 0 F +ATOM 21578 C CD . ARG F . 98 ? 13.106 -11.248 -53.479 0.00 0 F +ATOM 21579 N NE . ARG F . 98 ? 12.353 -12.144 -52.610 0.00 0 F +ATOM 21580 C CZ . ARG F . 98 ? 11.682 -11.745 -51.533 0.00 0 F +ATOM 21581 N NH1 . ARG F . 98 ? 11.659 -10.462 -51.184 -1.09 0 F +ATOM 21582 N NH2 . ARG F . 98 ? 11.025 -12.632 -50.802 0.00 0 F +ATOM 21583 N N . ALA F . 99 ? 17.672 -13.238 -53.804 0.00 0 F +ATOM 21584 C CA . ALA F . 99 ? 18.393 -14.049 -52.818 0.00 0 F +ATOM 21585 C C . ALA F . 99 ? 18.969 -13.319 -51.615 0.00 0 F +ATOM 21586 O O . ALA F . 99 ? 19.296 -12.128 -51.675 0.00 0 F +ATOM 21587 C CB . ALA F . 99 ? 19.462 -14.929 -53.480 0.00 0 F +ATOM 21588 N N . LEU F . 100 ? 19.052 -14.066 -50.517 0.00 0 F +ATOM 21589 C CA . LEU F . 100 ? 19.828 -13.697 -49.342 0.00 0 F +ATOM 21590 C C . LEU F . 100 ? 20.707 -14.898 -49.095 0.00 0 F +ATOM 21591 O O . LEU F . 100 ? 20.420 -15.972 -49.618 0.00 0 F +ATOM 21592 C CB . LEU F . 100 ? 18.924 -13.473 -48.131 0.00 0 F +ATOM 21593 C CG . LEU F . 100 ? 17.706 -12.552 -48.242 0.00 0 F +ATOM 21594 C CD1 . LEU F . 100 ? 16.676 -12.945 -47.191 0.00 0 F +ATOM 21595 C CD2 . LEU F . 100 ? 18.105 -11.088 -48.110 0.00 0 F +ATOM 21596 N N . ALA F . 101 ? 21.768 -14.726 -48.307 0.00 0 F +ATOM 21597 C CA . ALA F . 101 ? 22.700 -15.818 -47.994 0.00 0 F +ATOM 21598 C C . ALA F . 101 ? 21.965 -17.032 -47.417 0.00 0 F +ATOM 21599 O O . ALA F . 101 ? 22.391 -18.184 -47.562 0.00 0 F +ATOM 21600 C CB . ALA F . 101 ? 23.782 -15.331 -47.037 0.00 0 F +ATOM 21601 N N . LEU F . 102 ? 20.827 -16.747 -46.805 0.00 0 F +ATOM 21602 C CA . LEU F . 102 ? 20.081 -17.699 -46.017 0.00 0 F +ATOM 21603 C C . LEU F . 102 ? 18.910 -18.341 -46.780 0.00 0 F +ATOM 21604 O O . LEU F . 102 ? 18.476 -19.447 -46.444 0.00 0 F +ATOM 21605 C CB . LEU F . 102 ? 19.583 -16.955 -44.772 0.00 0 F +ATOM 21606 C CG . LEU F . 102 ? 18.199 -17.281 -44.219 0.00 0 F +ATOM 21607 C CD1 . LEU F . 102 ? 18.338 -18.370 -43.167 0.00 0 F +ATOM 21608 C CD2 . LEU F . 102 ? 17.527 -16.045 -43.655 0.00 0 F +ATOM 21609 N N . TYR F . 103 ? 18.400 -17.643 -47.789 0.00 0 F +ATOM 21610 C CA . TYR F . 103 ? 17.193 -18.044 -48.515 0.00 0 F +ATOM 21611 C C . TYR F . 103 ? 17.338 -17.582 -49.967 0.00 0 F +ATOM 21612 O O . TYR F . 103 ? 17.182 -16.381 -50.283 0.00 0 F +ATOM 21613 C CB . TYR F . 103 ? 15.976 -17.375 -47.878 0.00 0 F +ATOM 21614 C CG . TYR F . 103 ? 14.605 -17.999 -48.115 0.00 0 F +ATOM 21615 C CD1 . TYR F . 103 ? 14.280 -19.264 -47.620 0.00 0 F +ATOM 21616 C CD2 . TYR F . 103 ? 13.603 -17.275 -48.755 0.00 0 F +ATOM 21617 C CE1 . TYR F . 103 ? 13.012 -19.808 -47.807 0.00 0 F +ATOM 21618 C CE2 . TYR F . 103 ? 12.331 -17.801 -48.936 0.00 0 F +ATOM 21619 C CZ . TYR F . 103 ? 12.036 -19.066 -48.467 0.00 0 F +ATOM 21620 O OH . TYR F . 103 ? 10.761 -19.566 -48.663 -2.14 0 F +ATOM 21621 N N . ALA F . 104 ? 17.637 -18.541 -50.842 0.00 0 F +ATOM 21622 C CA . ALA F . 104 ? 17.952 -18.246 -52.225 0.00 0 F +ATOM 21623 C C . ALA F . 104 ? 16.800 -18.576 -53.151 0.00 0 F +ATOM 21624 O O . ALA F . 104 ? 16.271 -19.680 -53.124 0.00 0 F +ATOM 21625 C CB . ALA F . 104 ? 19.213 -18.985 -52.655 0.00 0 F +ATOM 21626 N N . MET F . 105 ? 16.416 -17.592 -53.957 0.00 0 F +ATOM 21627 C CA . MET F . 105 ? 15.544 -17.777 -55.121 0.00 0 F +ATOM 21628 C C . MET F . 105 ? 14.121 -18.236 -54.811 0.00 0 F +ATOM 21629 O O . MET F . 105 ? 13.590 -19.152 -55.442 0.00 0 F +ATOM 21630 C CB . MET F . 105 ? 16.237 -18.634 -56.184 0.00 0 F +ATOM 21631 C CG . MET F . 105 ? 17.628 -18.119 -56.498 0.00 0 F +ATOM 21632 S SD . MET F . 105 ? 18.403 -18.913 -57.910 0.00 0 F +ATOM 21633 C CE . MET F . 105 ? 20.133 -18.566 -57.577 0.00 0 F +ATOM 21634 N N . ASP F . 106 ? 13.508 -17.571 -53.837 0.00 0 F +ATOM 21635 C CA . ASP F . 106 ? 12.116 -17.812 -53.472 0.00 0 F +ATOM 21636 C C . ASP F . 106 ? 11.208 -17.395 -54.606 0.00 0 F +ATOM 21637 O O . ASP F . 106 ? 10.336 -18.154 -55.017 -2.69 0 F +ATOM 21638 C CB . ASP F . 106 ? 11.724 -17.086 -52.171 0.00 0 F +ATOM 21639 C CG . ASP F . 106 ? 12.575 -15.834 -51.885 0.00 0 F +ATOM 21640 O OD1 . ASP F . 106 ? 13.375 -15.397 -52.740 0.00 0 F +ATOM 21641 O OD2 . ASP F . 106 ? 12.443 -15.272 -50.779 -1.07 0 F +ATOM 21642 N N . TYR F . 107 ? 11.443 -16.198 -55.126 0.00 0 F +ATOM 21643 C CA . TYR F . 107 ? 10.600 -15.628 -56.159 0.00 0 F +ATOM 21644 C C . TYR F . 107 ? 11.353 -15.460 -57.474 0.00 0 F +ATOM 21645 O O . TYR F . 107 ? 12.559 -15.215 -57.477 0.00 0 F +ATOM 21646 C CB . TYR F . 107 ? 10.024 -14.302 -55.661 0.00 0 F +ATOM 21647 C CG . TYR F . 107 ? 8.880 -14.502 -54.698 0.00 0 F +ATOM 21648 C CD1 . TYR F . 107 ? 7.563 -14.418 -55.142 0.00 0 F +ATOM 21649 C CD2 . TYR F . 107 ? 9.108 -14.810 -53.347 0.00 0 F +ATOM 21650 C CE1 . TYR F . 107 ? 6.498 -14.623 -54.276 0.00 0 F +ATOM 21651 C CE2 . TYR F . 107 ? 8.047 -15.021 -52.472 0.00 0 F +ATOM 21652 C CZ . TYR F . 107 ? 6.743 -14.923 -52.944 0.00 0 F +ATOM 21653 O OH . TYR F . 107 ? 5.665 -15.115 -52.112 -2.28 0 F +ATOM 21654 N N . TRP F . 108 ? 10.638 -15.608 -58.588 0.00 0 F +ATOM 21655 C CA . TRP F . 108 ? 11.232 -15.523 -59.923 0.00 0 F +ATOM 21656 C C . TRP F . 108 ? 10.397 -14.673 -60.822 0.00 0 F +ATOM 21657 O O . TRP F . 108 ? 9.169 -14.659 -60.711 -0.54 0 F +ATOM 21658 C CB . TRP F . 108 ? 11.335 -16.906 -60.559 0.00 0 F +ATOM 21659 C CG . TRP F . 108 ? 12.254 -17.896 -59.877 0.00 0 F +ATOM 21660 C CD1 . TRP F . 108 ? 12.150 -18.413 -58.590 0.00 0 F +ATOM 21661 C CD2 . TRP F . 108 ? 13.434 -18.561 -60.457 0.00 0 F +ATOM 21662 N NE1 . TRP F . 108 ? 13.160 -19.306 -58.334 0.00 0 F +ATOM 21663 C CE2 . TRP F . 108 ? 13.963 -19.443 -59.410 0.00 0 F +ATOM 21664 C CE3 . TRP F . 108 ? 14.086 -18.505 -61.687 0.00 0 F +ATOM 21665 C CZ2 . TRP F . 108 ? 15.092 -20.227 -59.610 0.00 0 F +ATOM 21666 C CZ3 . TRP F . 108 ? 15.221 -19.299 -61.875 0.00 0 F +ATOM 21667 C CH2 . TRP F . 108 ? 15.711 -20.140 -60.859 0.00 0 F +ATOM 21668 N N . GLY F . 109 ? 11.060 -13.967 -61.738 0.00 0 F +ATOM 21669 C CA . GLY F . 109 ? 10.377 -13.268 -62.827 0.00 0 F +ATOM 21670 C C . GLY F . 109 ? 9.858 -14.258 -63.857 0.00 0 F +ATOM 21671 O O . GLY F . 109 ? 10.172 -15.451 -63.799 0.00 0 F +ATOM 21672 N N . GLN F . 110 ? 9.067 -13.763 -64.807 0.00 0 F +ATOM 21673 C CA . GLN F . 110 ? 8.387 -14.630 -65.779 0.00 0 F +ATOM 21674 C C . GLN F . 110 ? 9.301 -15.159 -66.901 0.00 0 F +ATOM 21675 O O . GLN F . 110 ? 8.943 -16.109 -67.598 -2.28 0 F +ATOM 21676 C CB . GLN F . 110 ? 7.136 -13.947 -66.354 0.00 0 F +ATOM 21677 C CG . GLN F . 110 ? 7.356 -13.165 -67.637 0.00 0 F +ATOM 21678 C CD . GLN F . 110 ? 7.594 -11.682 -67.412 0.00 0 F +ATOM 21679 O OE1 . GLN F . 110 ? 8.183 -11.267 -66.411 0.00 0 F +ATOM 21680 N NE2 . GLN F . 110 ? 7.136 -10.870 -68.358 -1.68 0 F +ATOM 21681 N N . GLY F . 111 ? 10.472 -14.544 -67.061 0.00 0 F +ATOM 21682 C CA . GLY F . 111 ? 11.436 -14.934 -68.089 0.00 0 F +ATOM 21683 C C . GLY F . 111 ? 11.494 -13.976 -69.262 0.00 0 F +ATOM 21684 O O . GLY F . 111 ? 10.508 -13.325 -69.576 -1.21 0 F +ATOM 21685 N N . THR F . 112 ? 12.660 -13.880 -69.896 0.00 0 F +ATOM 21686 C CA . THR F . 112 ? 12.808 -13.136 -71.151 0.00 0 F +ATOM 21687 C C . THR F . 112 ? 13.663 -13.930 -72.137 0.00 0 F +ATOM 21688 O O . THR F . 112 ? 14.814 -14.292 -71.833 0.00 0 F +ATOM 21689 C CB . THR F . 112 ? 13.425 -11.733 -70.947 0.00 0 F +ATOM 21690 O OG1 . THR F . 112 ? 12.620 -10.980 -70.034 0.00 0 F +ATOM 21691 C CG2 . THR F . 112 ? 13.488 -10.979 -72.267 0.00 0 F +ATOM 21692 N N . SER F . 113 ? 13.095 -14.205 -73.312 -1.09 0 F +ATOM 21693 C CA . SER F . 113 ? 13.839 -14.907 -74.357 0.00 0 F +ATOM 21694 C C . SER F . 113 ? 14.574 -13.934 -75.262 0.00 0 F +ATOM 21695 O O . SER F . 113 ? 14.021 -12.944 -75.738 0.00 0 F +ATOM 21696 C CB . SER F . 113 ? 12.945 -15.837 -75.173 0.00 0 F +ATOM 21697 O OG . SER F . 113 ? 11.778 -15.163 -75.600 -0.81 0 F +ATOM 21698 N N . VAL F . 114 ? 15.847 -14.226 -75.448 0.00 0 F +ATOM 21699 C CA . VAL F . 114 ? 16.700 -13.522 -76.372 0.00 0 F +ATOM 21700 C C . VAL F . 114 ? 17.030 -14.506 -77.493 0.00 0 F +ATOM 21701 O O . VAL F . 114 ? 17.827 -15.439 -77.302 0.00 0 F +ATOM 21702 C CB . VAL F . 114 ? 18.011 -13.094 -75.691 0.00 0 F +ATOM 21703 C CG1 . VAL F . 114 ? 18.886 -12.315 -76.658 0.00 0 F +ATOM 21704 C CG2 . VAL F . 114 ? 17.721 -12.278 -74.444 0.00 0 F +ATOM 21705 N N . THR F . 115 ? 16.395 -14.313 -78.646 0.00 0 F +ATOM 21706 C CA . THR F . 115 ? 16.777 -15.032 -79.862 0.00 0 F +ATOM 21707 C C . THR F . 115 ? 17.741 -14.168 -80.688 0.00 0 F +ATOM 21708 O O . THR F . 115 ? 17.539 -12.958 -80.820 0.00 0 F +ATOM 21709 C CB . THR F . 115 ? 15.550 -15.448 -80.691 0.00 0 F +ATOM 21710 O OG1 . THR F . 115 ? 14.576 -14.399 -80.646 -1.07 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F +ATOM 21712 N N . VAL F . 116 ? 18.797 -14.790 -81.214 -1.09 0 F +ATOM 21713 C CA . VAL F . 116 ? 19.829 -14.078 -81.970 0.00 0 F +ATOM 21714 C C . VAL F . 116 ? 19.964 -14.616 -83.401 0.00 0 F +ATOM 21715 O O . VAL F . 116 ? 20.699 -15.581 -83.649 0.00 0 F +ATOM 21716 C CB . VAL F . 116 ? 21.196 -14.132 -81.253 0.00 0 F +ATOM 21717 C CG1 . VAL F . 116 ? 22.240 -13.329 -82.014 0.00 0 F +ATOM 21718 C CG2 . VAL F . 116 ? 21.076 -13.605 -79.835 0.00 0 F +ATOM 21719 N N . SER F . 117 ? 19.262 -13.983 -84.341 0.00 0 F +ATOM 21720 C CA . SER F . 117 ? 19.268 -14.426 -85.737 0.00 0 F +ATOM 21721 C C . SER F . 117 ? 19.354 -13.274 -86.740 0.00 0 F +ATOM 21722 O O . SER F . 117 ? 18.677 -12.253 -86.591 -3.21 0 F +ATOM 21723 C CB . SER F . 117 ? 18.031 -15.279 -86.025 0.00 0 F +ATOM 21724 O OG . SER F . 117 ? 18.108 -15.890 -87.303 -2.95 0 F +ATOM 21725 N N . SER F . 118 ? 20.184 -13.457 -87.766 0.00 0 F +ATOM 21726 C CA . SER F . 118 ? 20.314 -12.476 -88.844 0.00 0 F +ATOM 21727 C C . SER F . 118 ? 19.188 -12.645 -89.859 0.00 0 F +ATOM 21728 O O . SER F . 118 ? 19.328 -12.314 -91.037 -0.81 0 F +ATOM 21729 C CB . SER F . 118 ? 21.698 -12.554 -89.509 0.00 0 F +ATOM 21730 O OG . SER F . 118 ? 22.101 -13.894 -89.703 -0.95 0 F +ATOM 21731 N N . ALA F . 119 ? 18.061 -13.154 -89.376 0.00 0 F +ATOM 21732 C CA . ALA F . 119 ? 16.887 -13.366 -90.197 0.00 0 F +ATOM 21733 C C . ALA F . 119 ? 15.901 -12.243 -89.986 0.00 0 F +ATOM 21734 O O . ALA F . 119 ? 15.546 -11.927 -88.852 -3.62 0 F +ATOM 21735 C CB . ALA F . 119 ? 16.242 -14.691 -89.848 0.00 0 F +ATOM 21736 N N . LYS F . 120 ? 15.462 -11.641 -91.084 0.00 0 F +ATOM 21737 C CA . LYS F . 120 ? 14.417 -10.623 -91.055 0.00 0 F +ATOM 21738 C C . LYS F . 120 ? 13.057 -11.278 -90.816 0.00 0 F +ATOM 21739 O O . LYS F . 120 ? 12.932 -12.504 -90.906 0.00 0 F +ATOM 21740 C CB . LYS F . 120 ? 14.406 -9.833 -92.371 0.00 0 F +ATOM 21741 C CG . LYS F . 120 ? 14.875 -10.631 -93.580 0.00 0 F +ATOM 21742 C CD . LYS F . 120 ? 14.231 -10.170 -94.873 0.00 0 F +ATOM 21743 C CE . LYS F . 120 ? 14.653 -11.095 -96.004 0.00 0 F +ATOM 21744 N NZ . LYS F . 120 ? 14.100 -10.662 -97.314 0.00 0 F +ATOM 21745 N N . THR F . 121 ? 12.044 -10.466 -90.515 -1.09 0 F +ATOM 21746 C CA . THR F . 121 ? 10.683 -10.965 -90.378 0.00 0 F +ATOM 21747 C C . THR F . 121 ? 10.293 -11.668 -91.662 0.00 0 F +ATOM 21748 O O . THR F . 121 ? 10.711 -11.255 -92.745 0.00 0 F +ATOM 21749 C CB . THR F . 121 ? 9.693 -9.825 -90.084 0.00 0 F +ATOM 21750 O OG1 . THR F . 121 ? 10.027 -9.231 -88.828 -2.95 0 F +ATOM 21751 C CG2 . THR F . 121 ? 8.246 -10.327 -90.022 0.00 0 F +ATOM 21752 N N . THR F . 122 ? 9.525 -12.749 -91.535 0.00 0 F +ATOM 21753 C CA . THR F . 122 ? 8.969 -13.453 -92.693 0.00 0 F +ATOM 21754 C C . THR F . 122 ? 7.604 -14.076 -92.375 0.00 0 F +ATOM 21755 O O . THR F . 122 ? 7.442 -14.712 -91.328 0.00 0 F +ATOM 21756 C CB . THR F . 122 ? 9.918 -14.555 -93.197 0.00 0 F +ATOM 21757 O OG1 . THR F . 122 ? 11.279 -14.152 -92.989 -2.14 0 F +ATOM 21758 C CG2 . THR F . 122 ? 9.687 -14.816 -94.674 0.00 0 F +ATOM 21759 N N . PRO F . 123 ? 6.612 -13.887 -93.270 0.00 0 F +ATOM 21760 C CA . PRO F . 123 ? 5.353 -14.617 -93.113 0.00 0 F +ATOM 21761 C C . PRO F . 123 ? 5.549 -16.126 -93.329 0.00 0 F +ATOM 21762 O O . PRO F . 123 ? 6.473 -16.534 -94.045 -1.07 0 F +ATOM 21763 C CB . PRO F . 123 ? 4.457 -14.024 -94.211 0.00 0 F +ATOM 21764 C CG . PRO F . 123 ? 5.402 -13.462 -95.215 0.00 0 F +ATOM 21765 C CD . PRO F . 123 ? 6.562 -12.950 -94.408 0.00 0 F +ATOM 21766 N N . PRO F . 124 ? 4.698 -16.953 -92.698 0.00 0 F +ATOM 21767 C CA . PRO F . 124 ? 4.793 -18.392 -92.904 0.00 0 F +ATOM 21768 C C . PRO F . 124 ? 4.041 -18.844 -94.153 0.00 0 F +ATOM 21769 O O . PRO F . 124 ? 2.982 -18.296 -94.470 -1.07 0 F +ATOM 21770 C CB . PRO F . 124 ? 4.118 -18.957 -91.657 0.00 0 F +ATOM 21771 C CG . PRO F . 124 ? 3.100 -17.933 -91.285 0.00 0 F +ATOM 21772 C CD . PRO F . 124 ? 3.637 -16.598 -91.736 0.00 0 F +ATOM 21773 N N . SER F . 125 ? 4.588 -19.829 -94.857 0.00 0 F +ATOM 21774 C CA . SER F . 125 ? 3.852 -20.468 -95.941 0.00 0 F +ATOM 21775 C C . SER F . 125 ? 3.007 -21.610 -95.385 0.00 0 F +ATOM 21776 O O . SER F . 125 ? 3.475 -22.402 -94.559 0.00 0 F +ATOM 21777 C CB . SER F . 125 ? 4.795 -20.948 -97.039 0.00 0 F +ATOM 21778 O OG . SER F . 125 ? 5.161 -19.862 -97.867 0.00 0 F +ATOM 21779 N N . VAL F . 126 ? 1.754 -21.668 -95.822 -3.28 0 F +ATOM 21780 C CA . VAL F . 126 ? 0.803 -22.646 -95.302 0.00 0 F +ATOM 21781 C C . VAL F . 126 ? 0.411 -23.647 -96.383 0.00 0 F +ATOM 21782 O O . VAL F . 126 ? -0.330 -23.324 -97.313 -1.07 0 F +ATOM 21783 C CB . VAL F . 126 ? -0.453 -21.961 -94.718 0.00 0 F +ATOM 21784 C CG1 . VAL F . 126 ? -1.416 -22.985 -94.136 0.00 0 F +ATOM 21785 C CG2 . VAL F . 126 ? -0.055 -20.963 -93.648 0.00 0 F +ATOM 21786 N N . TYR F . 127 ? 0.916 -24.865 -96.256 0.00 0 F +ATOM 21787 C CA . TYR F . 127 ? 0.620 -25.901 -97.225 0.00 0 F +ATOM 21788 C C . TYR F . 127 ? -0.309 -26.959 -96.633 0.00 0 F +ATOM 21789 O O . TYR F . 127 ? -0.073 -27.428 -95.523 0.00 0 F +ATOM 21790 C CB . TYR F . 127 ? 1.909 -26.543 -97.712 0.00 0 F +ATOM 21791 C CG . TYR F . 127 ? 2.914 -25.572 -98.292 0.00 0 F +ATOM 21792 C CD1 . TYR F . 127 ? 2.594 -24.744 -99.369 0.00 0 F +ATOM 21793 C CD2 . TYR F . 127 ? 4.200 -25.507 -97.780 0.00 0 F +ATOM 21794 C CE1 . TYR F . 127 ? 3.529 -23.867 -99.905 0.00 0 F +ATOM 21795 C CE2 . TYR F . 127 ? 5.144 -24.637 -98.305 0.00 0 F +ATOM 21796 C CZ . TYR F . 127 ? 4.810 -23.823 -99.365 0.00 0 F +ATOM 21797 O OH . TYR F . 127 ? 5.778 -22.976 -99.863 -1.88 0 F +ATOM 21798 N N . PRO F . 128 ? -1.390 -27.311 -97.360 0.00 0 F +ATOM 21799 C CA . PRO F . 128 ? -2.283 -28.412 -96.982 0.00 0 F +ATOM 21800 C C . PRO F . 128 ? -1.594 -29.782 -96.911 0.00 0 F +ATOM 21801 O O . PRO F . 128 ? -0.670 -30.056 -97.673 -2.14 0 F +ATOM 21802 C CB . PRO F . 128 ? -3.334 -28.419 -98.107 0.00 0 F +ATOM 21803 C CG . PRO F . 128 ? -2.796 -27.540 -99.191 0.00 0 F +ATOM 21804 C CD . PRO F . 128 ? -1.942 -26.535 -98.487 0.00 0 F +ATOM 21805 N N . LEU F . 129 ? -2.047 -30.628 -95.993 0.00 0 F +ATOM 21806 C CA . LEU F . 129 ? -1.610 -32.021 -95.945 0.00 0 F +ATOM 21807 C C . LEU F . 129 ? -2.805 -32.982 -96.055 0.00 0 F +ATOM 21808 O O . LEU F . 129 ? -3.393 -33.380 -95.049 0.00 0 F +ATOM 21809 C CB . LEU F . 129 ? -0.794 -32.305 -94.676 0.00 0 F +ATOM 21810 C CG . LEU F . 129 ? 0.406 -31.426 -94.304 0.00 0 F +ATOM 21811 C CD1 . LEU F . 129 ? 1.023 -31.919 -93.006 0.00 0 F +ATOM 21812 C CD2 . LEU F . 129 ? 1.461 -31.386 -95.399 0.00 0 F +ATOM 21813 N N . ALA F . 130 ? -3.166 -33.324 -97.292 -2.19 0 F +ATOM 21814 C CA . ALA F . 130 ? -4.201 -34.320 -97.585 0.00 0 F +ATOM 21815 C C . ALA F . 130 ? -3.561 -35.705 -97.703 0.00 0 F +ATOM 21816 O O . ALA F . 130 ? -2.417 -35.810 -98.143 -1.07 0 F +ATOM 21817 C CB . ALA F . 130 ? -4.926 -33.958 -98.873 0.00 0 F +ATOM 21818 N N . PRO F . 131 ? -4.291 -36.776 -97.325 0.00 0 F +ATOM 21819 C CA . PRO F . 131 ? -3.632 -38.082 -97.329 0.00 0 F +ATOM 21820 C C . PRO F . 131 ? -3.391 -38.588 -98.750 0.00 0 F +ATOM 21821 O O . PRO F . 131 ? -4.138 -38.226 -99.670 -0.40 0 F +ATOM 21822 C CB . PRO F . 131 ? -4.637 -38.979 -96.607 0.00 0 F +ATOM 21823 C CG . PRO F . 131 ? -5.965 -38.366 -96.900 0.00 0 F +ATOM 21824 C CD . PRO F . 131 ? -5.739 -36.887 -97.052 0.00 0 F +ATOM 21825 N N . GLY F . 132 ? -2.348 -39.401 -98.922 -1.09 0 F +ATOM 21826 C CA . GLY F . 132 ? -2.066 -40.041-100.211 0.00 0 F +ATOM 21827 C C . GLY F . 132 ? -3.134 -41.057-100.597 0.00 0 F +ATOM 21828 O O . GLY F . 132 ? -3.465 -41.209-101.776 -0.95 0 F +ATOM 21829 N N . SER F . 133 ? -3.669 -41.742 -99.585 -2.19 0 F +ATOM 21830 C CA . SER F . 133 ? -4.715 -42.750 -99.750 0.00 0 F +ATOM 21831 C C . SER F . 133 ? -5.776 -42.587 -98.656 0.00 0 F +ATOM 21832 O O . SER F . 133 ? -5.491 -42.014 -97.596 -1.07 0 F +ATOM 21833 C CB . SER F . 133 ? -4.105 -44.149 -99.664 0.00 0 F +ATOM 21834 O OG . SER F . 133 ? -2.921 -44.246-100.436 -0.14 0 F +ATOM 21835 N N . ALA F . 134 ? -6.991 -43.088 -98.906 -0.84 0 F +ATOM 21836 C CA . ALA F . 134 ? -8.044 -43.118 -97.881 0.00 0 F +ATOM 21837 C C . ALA F . 134 ? -7.752 -44.235 -96.866 0.00 0 F +ATOM 21838 O O . ALA F . 134 ? -8.483 -45.226 -96.780 0.00 0 F +ATOM 21839 C CB . ALA F . 134 ? -9.416 -43.290 -98.520 0.00 0 F +ATOM 21840 N N . ALA F . 135 ? -6.673 -44.054 -96.101 0.00 0 F +ATOM 21841 C CA . ALA F . 135 ? -6.105 -45.109 -95.255 0.00 0 F +ATOM 21842 C C . ALA F . 135 ? -6.137 -44.767 -93.766 0.00 0 F +ATOM 21843 O O . ALA F . 135 ? -5.186 -44.202 -93.229 0.00 0 F +ATOM 21844 C CB . ALA F . 135 ? -4.680 -45.431 -95.700 0.00 0 F +ATOM 21845 N N . GLN F . 136 ? -7.232 -45.146 -93.110 -3.28 0 F +ATOM 21846 C CA . GLN F . 136 ? -7.482 -44.817 -91.702 0.00 0 F +ATOM 21847 C C . GLN F . 136 ? -7.325 -46.006 -90.752 0.00 0 F +ATOM 21848 O O . GLN F . 136 ? -7.987 -47.028 -90.924 -3.35 0 F +ATOM 21849 C CB . GLN F . 136 ? -8.883 -44.208 -91.537 0.00 0 F +ATOM 21850 C CG . GLN F . 136 ? -10.001 -44.885 -92.331 0.00 0 F +ATOM 21851 C CD . GLN F . 136 ? -10.270 -44.218 -93.672 0.00 0 F +ATOM 21852 O OE1 . GLN F . 136 ? -9.420 -43.507 -94.217 -2.14 0 F +ATOM 21853 N NE2 . GLN F . 136 ? -11.464 -44.444 -94.210 -1.26 0 F +ATOM 21854 N N . THR F . 137 ? -6.462 -45.856 -89.744 -1.09 0 F +ATOM 21855 C CA . THR F . 137 ? -6.221 -46.900 -88.727 0.00 0 F +ATOM 21856 C C . THR F . 137 ? -7.492 -47.213 -87.922 0.00 0 F +ATOM 21857 O O . THR F . 137 ? -7.614 -48.292 -87.327 -0.54 0 F +ATOM 21858 C CB . THR F . 137 ? -5.064 -46.523 -87.760 0.00 0 F +ATOM 21859 O OG1 . THR F . 137 ? -3.948 -46.021 -88.505 -1.07 0 F +ATOM 21860 C CG2 . THR F . 137 ? -4.604 -47.729 -86.932 0.00 0 F +ATOM 21861 N N . ASN F . 138 ? -8.430 -46.265 -87.907 0.00 0 F +ATOM 21862 C CA . ASN F . 138 ? -9.733 -46.480 -87.289 0.00 0 F +ATOM 21863 C C . ASN F . 138 ? -10.852 -45.803 -88.094 0.00 0 F +ATOM 21864 O O . ASN F . 138 ? -10.733 -45.615 -89.309 0.00 0 F +ATOM 21865 C CB . ASN F . 138 ? -9.716 -46.008 -85.829 0.00 0 F +ATOM 21866 C CG . ASN F . 138 ? -10.520 -46.913 -84.911 0.00 0 F +ATOM 21867 O OD1 . ASN F . 138 ? -11.622 -47.344 -85.253 -2.55 0 F +ATOM 21868 N ND2 . ASN F . 138 ? -9.972 -47.203 -83.734 -1.26 0 F +ATOM 21869 N N . SER F . 139 ? -11.941 -45.458 -87.417 0.00 0 F +ATOM 21870 C CA . SER F . 139 ? -13.011 -44.662 -88.006 0.00 0 F +ATOM 21871 C C . SER F . 139 ? -12.557 -43.204 -88.214 0.00 0 F +ATOM 21872 O O . SER F . 139 ? -13.337 -42.351 -88.653 0.00 0 F +ATOM 21873 C CB . SER F . 139 ? -14.244 -44.727 -87.098 0.00 0 F +ATOM 21874 O OG . SER F . 139 ? -15.214 -43.753 -87.442 0.00 0 F +ATOM 21875 N N . MET F . 140 ? -11.283 -42.943 -87.918 0.00 0 F +ATOM 21876 C CA . MET F . 140 ? -10.728 -41.591 -87.874 0.00 0 F +ATOM 21877 C C . MET F . 140 ? -9.676 -41.375 -88.966 0.00 0 F +ATOM 21878 O O . MET F . 140 ? -8.733 -42.161 -89.089 -3.21 0 F +ATOM 21879 C CB . MET F . 140 ? -10.085 -41.338 -86.501 0.00 0 F +ATOM 21880 C CG . MET F . 140 ? -10.838 -41.899 -85.298 0.00 0 F +ATOM 21881 S SD . MET F . 140 ? -12.029 -40.743 -84.596 0.00 0 F +ATOM 21882 C CE . MET F . 140 ? -10.970 -39.806 -83.493 0.00 0 F +ATOM 21883 N N . VAL F . 141 ? -9.843 -40.309 -89.748 0.00 0 F +ATOM 21884 C CA . VAL F . 141 ? -8.828 -39.867 -90.717 0.00 0 F +ATOM 21885 C C . VAL F . 141 ? -8.002 -38.689 -90.163 0.00 0 F +ATOM 21886 O O . VAL F . 141 ? -8.499 -37.881 -89.365 0.00 0 F +ATOM 21887 C CB . VAL F . 141 ? -9.460 -39.505 -92.088 0.00 0 F +ATOM 21888 C CG1 . VAL F . 141 ? -10.104 -38.125 -92.064 0.00 0 F +ATOM 21889 C CG2 . VAL F . 141 ? -8.424 -39.593 -93.200 0.00 0 F +ATOM 21890 N N . THR F . 142 ? -6.744 -38.598 -90.583 -2.19 0 F +ATOM 21891 C CA . THR F . 142 ? -5.864 -37.535 -90.129 0.00 0 F +ATOM 21892 C C . THR F . 142 ? -5.618 -36.524 -91.240 0.00 0 F +ATOM 21893 O O . THR F . 142 ? -5.354 -36.890 -92.381 0.00 0 F +ATOM 21894 C CB . THR F . 142 ? -4.544 -38.114 -89.587 0.00 0 F +ATOM 21895 O OG1 . THR F . 142 ? -4.828 -38.980 -88.480 -2.14 0 F +ATOM 21896 C CG2 . THR F . 142 ? -3.615 -37.020 -89.109 0.00 0 F +ATOM 21897 N N . LEU F . 143 ? -5.735 -35.247 -90.902 0.00 0 F +ATOM 21898 C CA . LEU F . 143 ? -5.428 -34.163 -91.834 0.00 0 F +ATOM 21899 C C . LEU F . 143 ? -4.403 -33.227 -91.217 0.00 0 F +ATOM 21900 O O . LEU F . 143 ? -4.272 -33.171 -89.998 0.00 0 F +ATOM 21901 C CB . LEU F . 143 ? -6.691 -33.386 -92.202 0.00 0 F +ATOM 21902 C CG . LEU F . 143 ? -7.782 -34.115 -92.982 0.00 0 F +ATOM 21903 C CD1 . LEU F . 143 ? -9.116 -33.402 -92.810 0.00 0 F +ATOM 21904 C CD2 . LEU F . 143 ? -7.406 -34.230 -94.452 0.00 0 F +ATOM 21905 N N . GLY F . 144 ? -3.685 -32.488 -92.058 0.00 0 F +ATOM 21906 C CA . GLY F . 144 ? -2.595 -31.652 -91.574 0.00 0 F +ATOM 21907 C C . GLY F . 144 ? -2.428 -30.303 -92.243 0.00 0 F +ATOM 21908 O O . GLY F . 144 ? -3.021 -30.032 -93.295 0.00 0 F +ATOM 21909 N N . CYS F . 145 ? -1.628 -29.454 -91.598 0.00 0 F +ATOM 21910 C CA . CYS F . 145 ? -1.152 -28.205 -92.177 0.00 0 F +ATOM 21911 C C . CYS F . 145 ? 0.327 -28.061 -91.905 0.00 0 F +ATOM 21912 O O . CYS F . 145 ? 0.790 -28.314 -90.794 0.00 0 F +ATOM 21913 C CB . CYS F . 145 ? -1.907 -27.001 -91.619 0.00 0 F +ATOM 21914 S SG . CYS F . 145 ? -3.193 -26.431 -92.749 0.00 0 F +ATOM 21915 N N . LEU F . 146 ? 1.066 -27.668 -92.933 0.00 0 F +ATOM 21916 C CA . LEU F . 146 ? 2.491 -27.431 -92.803 0.00 0 F +ATOM 21917 C C . LEU F . 146 ? 2.741 -25.944 -92.918 0.00 0 F +ATOM 21918 O O . LEU F . 146 ? 2.326 -25.303 -93.889 0.00 0 F +ATOM 21919 C CB . LEU F . 146 ? 3.286 -28.206 -93.857 0.00 0 F +ATOM 21920 C CG . LEU F . 146 ? 4.793 -27.935 -93.882 0.00 0 F +ATOM 21921 C CD1 . LEU F . 146 ? 5.497 -28.493 -92.652 0.00 0 F +ATOM 21922 C CD2 . LEU F . 146 ? 5.409 -28.489 -95.157 0.00 0 F +ATOM 21923 N N . VAL F . 147 ? 3.423 -25.411 -91.908 0.00 0 F +ATOM 21924 C CA . VAL F . 147 ? 3.656 -23.974 -91.761 0.00 0 F +ATOM 21925 C C . VAL F . 147 ? 5.164 -23.731 -91.750 0.00 0 F +ATOM 21926 O O . VAL F . 147 ? 5.843 -24.056 -90.774 0.00 0 F +ATOM 21927 C CB . VAL F . 147 ? 2.991 -23.453 -90.465 0.00 0 F +ATOM 21928 C CG1 . VAL F . 147 ? 3.415 -22.033 -90.159 0.00 0 F +ATOM 21929 C CG2 . VAL F . 147 ? 1.476 -23.535 -90.568 0.00 0 F +ATOM 21930 N N . LYS F . 148 ? 5.699 -23.185 -92.838 0.00 0 F +ATOM 21931 C CA . LYS F . 148 ? 7.158 -23.146 -92.968 0.00 0 F +ATOM 21932 C C . LYS F . 148 ? 7.759 -21.865 -93.543 0.00 0 F +ATOM 21933 O O . LYS F . 148 ? 7.132 -21.170 -94.352 -4.29 0 F +ATOM 21934 C CB . LYS F . 148 ? 7.675 -24.383 -93.724 0.00 0 F +ATOM 21935 C CG . LYS F . 148 ? 7.664 -24.308 -95.249 0.00 0 F +ATOM 21936 C CD . LYS F . 148 ? 8.065 -25.637 -95.889 0.00 0 F +ATOM 21937 C CE . LYS F . 148 ? 9.411 -26.162 -95.400 0.00 0 F +ATOM 21938 N NZ . LYS F . 148 ? 10.575 -25.442 -95.977 0.00 0 F +ATOM 21939 N N . GLY F . 149 ? 8.982 -21.580 -93.096 0.00 0 F +ATOM 21940 C CA . GLY F . 149 ? 9.770 -20.448 -93.572 0.00 0 F +ATOM 21941 C C . GLY F . 149 ? 9.605 -19.130 -92.829 0.00 0 F +ATOM 21942 O O . GLY F . 149 ? 10.062 -18.095 -93.322 -0.40 0 F +ATOM 21943 N N . TYR F . 150 ? 8.985 -19.165 -91.646 0.00 0 F +ATOM 21944 C CA . TYR F . 150 ? 8.598 -17.941 -90.918 0.00 0 F +ATOM 21945 C C . TYR F . 150 ? 9.566 -17.500 -89.821 0.00 0 F +ATOM 21946 O O . TYR F . 150 ? 10.371 -18.288 -89.335 0.00 0 F +ATOM 21947 C CB . TYR F . 150 ? 7.190 -18.084 -90.330 0.00 0 F +ATOM 21948 C CG . TYR F . 150 ? 7.076 -19.114 -89.227 0.00 0 F +ATOM 21949 C CD1 . TYR F . 150 ? 7.176 -18.744 -87.888 0.00 0 F +ATOM 21950 C CD2 . TYR F . 150 ? 6.867 -20.457 -89.522 0.00 0 F +ATOM 21951 C CE1 . TYR F . 150 ? 7.075 -19.681 -86.875 0.00 0 F +ATOM 21952 C CE2 . TYR F . 150 ? 6.769 -21.405 -88.514 0.00 0 F +ATOM 21953 C CZ . TYR F . 150 ? 6.871 -21.009 -87.195 0.00 0 F +ATOM 21954 O OH . TYR F . 150 ? 6.772 -21.946 -86.198 0.00 0 F +ATOM 21955 N N . PHE F . 151 ? 9.456 -16.229 -89.439 0.00 0 F +ATOM 21956 C CA . PHE F . 151 ? 10.278 -15.609 -88.398 0.00 0 F +ATOM 21957 C C . PHE F . 151 ? 9.550 -14.373 -87.879 0.00 0 F +ATOM 21958 O O . PHE F . 151 ? 9.125 -13.539 -88.677 0.00 0 F +ATOM 21959 C CB . PHE F . 151 ? 11.627 -15.179 -88.967 0.00 0 F +ATOM 21960 C CG . PHE F . 151 ? 12.655 -14.863 -87.923 0.00 0 F +ATOM 21961 C CD1 . PHE F . 151 ? 12.650 -13.639 -87.261 0.00 0 F +ATOM 21962 C CD2 . PHE F . 151 ? 13.647 -15.788 -87.607 0.00 0 F +ATOM 21963 C CE1 . PHE F . 151 ? 13.608 -13.352 -86.297 0.00 0 F +ATOM 21964 C CE2 . PHE F . 151 ? 14.608 -15.508 -86.646 0.00 0 F +ATOM 21965 C CZ . PHE F . 151 ? 14.590 -14.287 -85.992 0.00 0 F +ATOM 21966 N N . PRO F . 152 ? 9.430 -14.223 -86.546 0.00 0 F +ATOM 21967 C CA . PRO F . 152 ? 9.989 -15.024 -85.470 0.00 0 F +ATOM 21968 C C . PRO F . 152 ? 8.985 -16.001 -84.860 0.00 0 F +ATOM 21969 O O . PRO F . 152 ? 7.965 -16.298 -85.474 0.00 0 F +ATOM 21970 C CB . PRO F . 152 ? 10.368 -13.962 -84.442 0.00 0 F +ATOM 21971 C CG . PRO F . 152 ? 9.344 -12.885 -84.636 0.00 0 F +ATOM 21972 C CD . PRO F . 152 ? 8.721 -13.055 -86.000 0.00 0 F +ATOM 21973 N N . GLU F . 153 ? 9.268 -16.433 -83.633 0.00 0 F +ATOM 21974 C CA . GLU F . 153 ? 8.660 -17.622 -83.028 0.00 0 F +ATOM 21975 C C . GLU F . 153 ? 7.128 -17.747 -82.995 0.00 0 F +ATOM 21976 O O . GLU F . 153 ? 6.601 -18.776 -83.431 -0.40 0 F +ATOM 21977 C CB . GLU F . 153 ? 9.254 -17.888 -81.631 0.00 0 F +ATOM 21978 C CG . GLU F . 153 ? 8.855 -19.224 -81.006 0.00 0 F +ATOM 21979 C CD . GLU F . 153 ? 9.152 -20.431 -81.893 0.00 0 F +ATOM 21980 O OE1 . GLU F . 153 ? 10.028 -20.334 -82.781 0.00 0 F +ATOM 21981 O OE2 . GLU F . 153 ? 8.508 -21.487 -81.698 -2.95 0 F +ATOM 21982 N N . PRO F . 154 ? 6.409 -16.728 -82.480 0.00 0 F +ATOM 21983 C CA . PRO F . 154 ? 4.984 -16.988 -82.237 0.00 0 F +ATOM 21984 C C . PRO F . 154 ? 4.195 -17.223 -83.525 0.00 0 F +ATOM 21985 O O . PRO F . 154 ? 4.294 -16.433 -84.462 0.00 0 F +ATOM 21986 C CB . PRO F . 154 ? 4.494 -15.717 -81.532 0.00 0 F +ATOM 21987 C CG . PRO F . 154 ? 5.721 -14.919 -81.221 0.00 0 F +ATOM 21988 C CD . PRO F . 154 ? 6.764 -15.326 -82.208 0.00 0 F +ATOM 21989 N N . VAL F . 155 ? 3.456 -18.330 -83.555 -1.09 0 F +ATOM 21990 C CA . VAL F . 155 ? 2.499 -18.674 -84.605 0.00 0 F +ATOM 21991 C C . VAL F . 155 ? 1.417 -19.527 -83.939 0.00 0 F +ATOM 21992 O O . VAL F . 155 ? 1.727 -20.397 -83.121 -1.21 0 F +ATOM 21993 C CB . VAL F . 155 ? 3.180 -19.464 -85.754 0.00 0 F +ATOM 21994 C CG1 . VAL F . 155 ? 2.257 -20.514 -86.354 0.00 0 F +ATOM 21995 C CG2 . VAL F . 155 ? 3.659 -18.529 -86.849 0.00 0 F +ATOM 21996 N N . THR F . 156 ? 0.151 -19.270 -84.261 0.00 0 F +ATOM 21997 C CA . THR F . 156 ? -0.942 -20.089 -83.725 0.00 0 F +ATOM 21998 C C . THR F . 156 ? -1.700 -20.827 -84.831 0.00 0 F +ATOM 21999 O O . THR F . 156 ? -1.928 -20.282 -85.919 0.00 0 F +ATOM 22000 C CB . THR F . 156 ? -1.945 -19.269 -82.876 0.00 0 F +ATOM 22001 O OG1 . THR F . 156 ? -2.459 -18.179 -83.653 -0.14 0 F +ATOM 22002 C CG2 . THR F . 156 ? -1.288 -18.736 -81.601 0.00 0 F +ATOM 22003 N N . VAL F . 157 ? -2.091 -22.066 -84.530 -1.09 0 F +ATOM 22004 C CA . VAL F . 157 ? -2.825 -22.915 -85.466 0.00 0 F +ATOM 22005 C C . VAL F . 157 ? -4.184 -23.330 -84.891 0.00 0 F +ATOM 22006 O O . VAL F . 157 ? -4.268 -23.857 -83.779 0.00 0 F +ATOM 22007 C CB . VAL F . 157 ? -1.999 -24.158 -85.877 0.00 0 F +ATOM 22008 C CG1 . VAL F . 157 ? -2.847 -25.140 -86.679 0.00 0 F +ATOM 22009 C CG2 . VAL F . 157 ? -0.768 -23.742 -86.672 0.00 0 F +ATOM 22010 N N . THR F . 158 ? -5.241 -23.089 -85.665 0.00 0 F +ATOM 22011 C CA . THR F . 158 ? -6.601 -23.389 -85.242 0.00 0 F +ATOM 22012 C C . THR F . 158 ? -7.354 -24.126 -86.337 0.00 0 F +ATOM 22013 O O . THR F . 158 ? -7.160 -23.861 -87.525 0.00 0 F +ATOM 22014 C CB . THR F . 158 ? -7.387 -22.106 -84.937 0.00 0 F +ATOM 22015 O OG1 . THR F . 158 ? -6.476 -21.027 -84.687 -2.28 0 F +ATOM 22016 C CG2 . THR F . 158 ? -8.278 -22.311 -83.734 0.00 0 F +ATOM 22017 N N . TRP F . 159 ? -8.231 -25.038 -85.933 0.00 0 F +ATOM 22018 C CA . TRP F . 159 ? -9.029 -25.786 -86.893 0.00 0 F +ATOM 22019 C C . TRP F . 159 ? -10.474 -25.358 -86.865 0.00 0 F +ATOM 22020 O O . TRP F . 159 ? -11.206 -25.637 -85.906 0.00 0 F +ATOM 22021 C CB . TRP F . 159 ? -8.867 -27.289 -86.677 0.00 0 F +ATOM 22022 C CG . TRP F . 159 ? -7.453 -27.771 -86.923 0.00 0 F +ATOM 22023 C CD1 . TRP F . 159 ? -6.452 -27.993 -85.977 0.00 0 F +ATOM 22024 C CD2 . TRP F . 159 ? -6.830 -28.096 -88.216 0.00 0 F +ATOM 22025 N NE1 . TRP F . 159 ? -5.295 -28.423 -86.578 0.00 0 F +ATOM 22026 C CE2 . TRP F . 159 ? -5.453 -28.507 -87.917 0.00 0 F +ATOM 22027 C CE3 . TRP F . 159 ? -7.261 -28.096 -89.538 0.00 0 F +ATOM 22028 C CZ2 . TRP F . 159 ? -4.569 -28.892 -88.913 0.00 0 F +ATOM 22029 C CZ3 . TRP F . 159 ? -6.359 -28.483 -90.533 0.00 0 F +ATOM 22030 C CH2 . TRP F . 159 ? -5.048 -28.873 -90.226 0.00 0 F +ATOM 22031 N N . ASN F . 160 ? -10.876 -24.667 -87.933 0.00 0 F +ATOM 22032 C CA . ASN F . 160 ? -12.228 -24.123 -88.105 0.00 0 F +ATOM 22033 C C . ASN F . 160 ? -12.637 -23.161 -86.991 0.00 0 F +ATOM 22034 O O . ASN F . 160 ? -13.428 -23.511 -86.108 0.00 0 F +ATOM 22035 C CB . ASN F . 160 ? -13.261 -25.242 -88.299 0.00 0 F +ATOM 22036 C CG . ASN F . 160 ? -13.173 -25.885 -89.671 0.00 0 F +ATOM 22037 O OD1 . ASN F . 160 ? -13.237 -25.204 -90.700 0.00 0 F +ATOM 22038 N ND2 . ASN F . 160 ? -13.036 -27.207 -89.694 0.00 0 F +ATOM 22039 N N . SER F . 161 ? -12.075 -21.950 -87.049 -0.42 0 F +ATOM 22040 C CA . SER F . 161 ? -12.303 -20.889 -86.057 0.00 0 F +ATOM 22041 C C . SER F . 161 ? -11.738 -21.251 -84.679 0.00 0 F +ATOM 22042 O O . SER F . 161 ? -11.205 -20.394 -83.964 -2.69 0 F +ATOM 22043 C CB . SER F . 161 ? -13.798 -20.553 -85.939 0.00 0 F +ATOM 22044 O OG . SER F . 161 ? -14.459 -20.700 -87.184 -0.54 0 F +ATOM 22045 N N . GLY F . 162 ? -11.855 -22.531 -84.334 0.00 0 F +ATOM 22046 C CA . GLY F . 162 ? -11.566 -23.038 -82.999 0.00 0 F +ATOM 22047 C C . GLY F . 162 ? -12.618 -24.045 -82.571 0.00 0 F +ATOM 22048 O O . GLY F . 162 ? -12.554 -24.575 -81.457 0.00 0 F +ATOM 22049 N N . SER F . 163 ? -13.578 -24.308 -83.466 0.00 0 F +ATOM 22050 C CA . SER F . 163 ? -14.690 -25.244 -83.225 0.00 0 F +ATOM 22051 C C . SER F . 163 ? -14.202 -26.662 -82.943 0.00 0 F +ATOM 22052 O O . SER F . 163 ? -14.857 -27.430 -82.231 0.00 0 F +ATOM 22053 C CB . SER F . 163 ? -15.639 -25.285 -84.427 0.00 0 F +ATOM 22054 O OG . SER F . 163 ? -15.985 -23.986 -84.862 0.00 0 F +ATOM 22055 N N . LEU F . 164 ? -13.052 -26.993 -83.520 0.00 0 F +ATOM 22056 C CA . LEU F . 164 ? -12.461 -28.312 -83.413 0.00 0 F +ATOM 22057 C C . LEU F . 164 ? -11.114 -28.171 -82.718 0.00 0 F +ATOM 22058 O O . LEU F . 164 ? -10.206 -27.519 -83.238 -2.14 0 F +ATOM 22059 C CB . LEU F . 164 ? -12.305 -28.904 -84.817 0.00 0 F +ATOM 22060 C CG . LEU F . 164 ? -11.885 -30.356 -85.056 0.00 0 F +ATOM 22061 C CD1 . LEU F . 164 ? -12.865 -31.363 -84.465 0.00 0 F +ATOM 22062 C CD2 . LEU F . 164 ? -11.743 -30.560 -86.555 0.00 0 F +ATOM 22063 N N . SER F . 165 ? -11.003 -28.764 -81.531 -1.09 0 F +ATOM 22064 C CA . SER F . 165 ? -9.776 -28.684 -80.737 0.00 0 F +ATOM 22065 C C . SER F . 165 ? -9.319 -30.055 -80.254 0.00 0 F +ATOM 22066 O O . SER F . 165 ? -8.117 -30.306 -80.132 0.00 0 F +ATOM 22067 C CB . SER F . 165 ? -9.953 -27.737 -79.543 0.00 0 F +ATOM 22068 O OG . SER F . 165 ? -10.740 -28.328 -78.519 -2.95 0 F +ATOM 22069 N N . SER F . 166 ? -10.281 -30.930 -79.970 0.00 0 F +ATOM 22070 C CA . SER F . 166 ? -9.980 -32.288 -79.531 0.00 0 F +ATOM 22071 C C . SER F . 166 ? -9.388 -33.089 -80.688 0.00 0 F +ATOM 22072 O O . SER F . 166 ? -9.832 -32.963 -81.832 -1.07 0 F +ATOM 22073 C CB . SER F . 166 ? -11.236 -32.976 -78.985 0.00 0 F +ATOM 22074 O OG . SER F . 166 ? -10.900 -34.032 -78.096 -1.62 0 F +ATOM 22075 N N . GLY F . 167 ? -8.375 -33.896 -80.382 -3.03 0 F +ATOM 22076 C CA . GLY F . 167 ? -7.685 -34.693 -81.392 0.00 0 F +ATOM 22077 C C . GLY F . 167 ? -6.834 -33.838 -82.311 0.00 0 F +ATOM 22078 O O . GLY F . 167 ? -6.889 -33.981 -83.536 0.00 0 F +ATOM 22079 N N . VAL F . 168 ? -6.060 -32.931 -81.715 -1.09 0 F +ATOM 22080 C CA . VAL F . 168 ? -5.138 -32.075 -82.466 0.00 0 F +ATOM 22081 C C . VAL F . 168 ? -3.721 -32.157 -81.883 0.00 0 F +ATOM 22082 O O . VAL F . 168 ? -3.534 -32.309 -80.675 -1.62 0 F +ATOM 22083 C CB . VAL F . 168 ? -5.636 -30.613 -82.549 0.00 0 F +ATOM 22084 C CG1 . VAL F . 168 ? -4.658 -29.745 -83.326 0.00 0 F +ATOM 22085 C CG2 . VAL F . 168 ? -7.001 -30.552 -83.217 0.00 0 F +ATOM 22086 N N . HIS F . 169 ? -2.733 -32.108 -82.770 0.00 0 F +ATOM 22087 C CA . HIS F . 169 ? -1.337 -32.000 -82.378 0.00 0 F +ATOM 22088 C C . HIS F . 169 ? -0.650 -30.940 -83.201 0.00 0 F +ATOM 22089 O O . HIS F . 169 ? -0.657 -30.983 -84.440 0.00 0 F +ATOM 22090 C CB . HIS F . 169 ? -0.617 -33.327 -82.525 0.00 0 F +ATOM 22091 C CG . HIS F . 169 ? -1.050 -34.366 -81.536 0.00 0 F +ATOM 22092 N ND1 . HIS F . 169 ? -1.976 -35.294 -81.826 0.00 0 F +ATOM 22093 C CD2 . HIS F . 169 ? -0.644 -34.608 -80.227 0.00 0 F +ATOM 22094 C CE1 . HIS F . 169 ? -2.155 -36.098 -80.761 0.00 0 F +ATOM 22095 N NE2 . HIS F . 169 ? -1.336 -35.681 -79.783 -1.09 0 F +ATOM 22096 N N . THR F . 170 ? -0.062 -29.973 -82.503 -0.42 0 F +ATOM 22097 C CA . THR F . 170 ? 0.657 -28.878 -83.124 0.00 0 F +ATOM 22098 C C . THR F . 170 ? 2.047 -28.893 -82.486 0.00 0 F +ATOM 22099 O O . THR F . 170 ? 2.191 -28.812 -81.269 -0.95 0 F +ATOM 22100 C CB . THR F . 170 ? -0.106 -27.552 -82.929 0.00 0 F +ATOM 22101 O OG1 . THR F . 170 ? -1.508 -27.794 -83.092 -1.21 0 F +ATOM 22102 C CG2 . THR F . 170 ? 0.317 -26.503 -83.942 0.00 0 F +ATOM 22103 N N . PHE F . 171 ? 3.066 -29.033 -83.319 0.00 0 F +ATOM 22104 C CA . PHE F . 171 ? 4.355 -29.493 -82.848 0.00 0 F +ATOM 22105 C C . PHE F . 171 ? 5.295 -28.340 -82.590 0.00 0 F +ATOM 22106 O O . PHE F . 171 ? 5.197 -27.321 -83.254 -4.29 0 F +ATOM 22107 C CB . PHE F . 171 ? 4.955 -30.465 -83.877 0.00 0 F +ATOM 22108 C CG . PHE F . 171 ? 4.225 -31.781 -83.960 0.00 0 F +ATOM 22109 C CD1 . PHE F . 171 ? 3.070 -31.906 -84.733 0.00 0 F +ATOM 22110 C CD2 . PHE F . 171 ? 4.676 -32.883 -83.246 0.00 0 F +ATOM 22111 C CE1 . PHE F . 171 ? 2.382 -33.104 -84.792 0.00 0 F +ATOM 22112 C CE2 . PHE F . 171 ? 3.991 -34.079 -83.298 0.00 0 F +ATOM 22113 C CZ . PHE F . 171 ? 2.846 -34.193 -84.075 0.00 0 F +ATOM 22114 N N . PRO F . 172 ? 6.212 -28.490 -81.616 0.00 0 F +ATOM 22115 C CA . PRO F . 172 ? 7.242 -27.478 -81.441 0.00 0 F +ATOM 22116 C C . PRO F . 172 ? 7.892 -27.102 -82.763 0.00 0 F +ATOM 22117 O O . PRO F . 172 ? 8.371 -27.975 -83.482 0.00 0 F +ATOM 22118 C CB . PRO F . 172 ? 8.255 -28.187 -80.540 0.00 0 F +ATOM 22119 C CG . PRO F . 172 ? 7.395 -29.016 -79.663 0.00 0 F +ATOM 22120 C CD . PRO F . 172 ? 6.295 -29.523 -80.564 0.00 0 F +ATOM 22121 N N . ALA F . 173 ? 7.882 -25.810 -83.080 -1.09 0 F +ATOM 22122 C CA . ALA F . 173 ? 8.592 -25.290 -84.251 0.00 0 F +ATOM 22123 C C . ALA F . 173 ? 10.073 -25.631 -84.189 0.00 0 F +ATOM 22124 O O . ALA F . 173 ? 10.648 -25.776 -83.103 -0.14 0 F +ATOM 22125 C CB . ALA F . 173 ? 8.400 -23.790 -84.381 0.00 0 F +ATOM 22126 N N . VAL F . 174 ? 10.667 -25.784 -85.368 0.00 0 F +ATOM 22127 C CA . VAL F . 174 ? 12.071 -26.129 -85.496 0.00 0 F +ATOM 22128 C C . VAL F . 174 ? 12.729 -25.145 -86.466 0.00 0 F +ATOM 22129 O O . VAL F . 174 ? 12.042 -24.414 -87.193 0.00 0 F +ATOM 22130 C CB . VAL F . 174 ? 12.241 -27.609 -85.911 0.00 0 F +ATOM 22131 C CG1 . VAL F . 174 ? 13.690 -27.955 -86.195 0.00 0 F +ATOM 22132 C CG2 . VAL F . 174 ? 11.739 -28.518 -84.802 0.00 0 F +ATOM 22133 N N . LEU F . 175 ? 14.058 -25.114 -86.452 -2.19 0 F +ATOM 22134 C CA . LEU F . 175 ? 14.835 -24.202 -87.277 0.00 0 F +ATOM 22135 C C . LEU F . 175 ? 15.204 -24.817 -88.632 0.00 0 F +ATOM 22136 O O . LEU F . 175 ? 16.078 -25.682 -88.705 0.00 0 F +ATOM 22137 C CB . LEU F . 175 ? 16.093 -23.798 -86.516 0.00 0 F +ATOM 22138 C CG . LEU F . 175 ? 16.610 -22.387 -86.760 0.00 0 F +ATOM 22139 C CD1 . LEU F . 175 ? 15.681 -21.358 -86.119 0.00 0 F +ATOM 22140 C CD2 . LEU F . 175 ? 18.038 -22.265 -86.238 0.00 0 F +ATOM 22141 N N . GLN F . 176 ? 14.541 -24.360 -89.697 0.00 0 F +ATOM 22142 C CA . GLN F . 176 ? 14.755 -24.897 -91.053 0.00 0 F +ATOM 22143 C C . GLN F . 176 ? 16.159 -24.600 -91.598 0.00 0 F +ATOM 22144 O O . GLN F . 176 ? 16.872 -25.528 -91.990 0.00 0 F +ATOM 22145 C CB . GLN F . 176 ? 13.658 -24.429 -92.030 0.00 0 F +ATOM 22146 C CG . GLN F . 176 ? 13.612 -25.183 -93.362 0.00 0 F +ATOM 22147 C CD . GLN F . 176 ? 12.925 -26.549 -93.285 0.00 0 F +ATOM 22148 O OE1 . GLN F . 176 ? 11.721 -26.644 -93.048 0.00 0 F +ATOM 22149 N NE2 . GLN F . 176 ? 13.691 -27.609 -93.519 0.00 0 F +ATOM 22150 N N . SER F . 177 ? 16.546 -23.322 -91.626 0.00 0 F +ATOM 22151 C CA . SER F . 177 ? 17.937 -22.927 -91.921 0.00 0 F +ATOM 22152 C C . SER F . 177 ? 18.285 -21.574 -91.295 0.00 0 F +ATOM 22153 O O . SER F . 177 ? 19.445 -21.286 -90.997 0.00 0 F +ATOM 22154 C CB . SER F . 177 ? 18.207 -22.902 -93.426 0.00 0 F +ATOM 22155 O OG . SER F . 177 ? 17.512 -21.839 -94.046 -5.36 0 F +ATOM 22156 N N . ASP F . 178 ? 17.265 -20.741 -91.139 0.00 0 F +ATOM 22157 C CA . ASP F . 178 ? 17.326 -19.535 -90.323 0.00 0 F +ATOM 22158 C C . ASP F . 178 ? 15.892 -19.046 -90.134 0.00 0 F +ATOM 22159 O O . ASP F . 178 ? 15.653 -17.983 -89.567 0.00 0 F +ATOM 22160 C CB . ASP F . 178 ? 18.242 -18.454 -90.938 0.00 0 F +ATOM 22161 C CG . ASP F . 178 ? 17.657 -17.808 -92.194 0.00 0 F +ATOM 22162 O OD1 . ASP F . 178 ? 17.930 -16.606 -92.419 -6.17 0 F +ATOM 22163 O OD2 . ASP F . 178 ? 16.936 -18.491 -92.960 0.00 0 F +ATOM 22164 N N . LEU F . 179 ? 14.948 -19.849 -90.625 0.00 0 F +ATOM 22165 C CA . LEU F . 179 ? 13.518 -19.586 -90.506 0.00 0 F +ATOM 22166 C C . LEU F . 179 ? 12.855 -20.799 -89.869 0.00 0 F +ATOM 22167 O O . LEU F . 179 ? 13.423 -21.888 -89.865 0.00 0 F +ATOM 22168 C CB . LEU F . 179 ? 12.897 -19.325 -91.879 0.00 0 F +ATOM 22169 C CG . LEU F . 179 ? 13.526 -18.299 -92.824 0.00 0 F +ATOM 22170 C CD1 . LEU F . 179 ? 13.232 -18.665 -94.268 0.00 0 F +ATOM 22171 C CD2 . LEU F . 179 ? 13.054 -16.888 -92.515 0.00 0 F +ATOM 22172 N N . TYR F . 180 ? 11.650 -20.609 -89.343 0.00 0 F +ATOM 22173 C CA . TYR F . 180 ? 10.979 -21.648 -88.558 0.00 0 F +ATOM 22174 C C . TYR F . 180 ? 10.011 -22.497 -89.366 0.00 0 F +ATOM 22175 O O . TYR F . 180 ? 9.410 -22.028 -90.333 0.00 0 F +ATOM 22176 C CB . TYR F . 180 ? 10.258 -21.041 -87.341 0.00 0 F +ATOM 22177 C CG . TYR F . 180 ? 11.193 -20.538 -86.262 0.00 0 F +ATOM 22178 C CD1 . TYR F . 180 ? 11.977 -21.425 -85.518 0.00 0 F +ATOM 22179 C CD2 . TYR F . 180 ? 11.302 -19.175 -85.987 0.00 0 F +ATOM 22180 C CE1 . TYR F . 180 ? 12.842 -20.967 -84.536 0.00 0 F +ATOM 22181 C CE2 . TYR F . 180 ? 12.166 -18.707 -85.002 0.00 0 F +ATOM 22182 C CZ . TYR F . 180 ? 12.934 -19.607 -84.284 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 22184 N N . THR F . 181 ? 9.875 -23.753 -88.952 0.00 0 F +ATOM 22185 C CA . THR F . 181 ? 8.921 -24.686 -89.544 0.00 0 F +ATOM 22186 C C . THR F . 181 ? 8.213 -25.470 -88.447 0.00 0 F +ATOM 22187 O O . THR F . 181 ? 8.845 -25.914 -87.479 -2.14 0 F +ATOM 22188 C CB . THR F . 181 ? 9.621 -25.677 -90.491 0.00 0 F +ATOM 22189 O OG1 . THR F . 181 ? 10.251 -24.952 -91.552 0.00 0 F +ATOM 22190 C CG2 . THR F . 181 ? 8.630 -26.676 -91.081 0.00 0 F +ATOM 22191 N N . LEU F . 182 ? 6.903 -25.624 -88.602 0.00 0 F +ATOM 22192 C CA . LEU F . 182 ? 6.124 -26.523 -87.774 0.00 0 F +ATOM 22193 C C . LEU F . 182 ? 4.942 -27.022 -88.596 0.00 0 F +ATOM 22194 O O . LEU F . 182 ? 4.546 -26.386 -89.579 0.00 0 F +ATOM 22195 C CB . LEU F . 182 ? 5.635 -25.804 -86.513 0.00 0 F +ATOM 22196 C CG . LEU F . 182 ? 4.269 -25.102 -86.568 0.00 0 F +ATOM 22197 C CD1 . LEU F . 182 ? 3.184 -25.998 -85.984 0.00 0 F +ATOM 22198 C CD2 . LEU F . 182 ? 4.304 -23.777 -85.829 0.00 0 F +ATOM 22199 N N . SER F . 183 ? 4.372 -28.152 -88.193 -2.19 0 F +ATOM 22200 C CA . SER F . 183 ? 3.123 -28.615 -88.787 0.00 0 F +ATOM 22201 C C . SER F . 183 ? 2.123 -29.052 -87.718 0.00 0 F +ATOM 22202 O O . SER F . 183 ? 2.491 -29.249 -86.547 0.00 0 F +ATOM 22203 C CB . SER F . 183 ? 3.378 -29.738 -89.797 0.00 0 F +ATOM 22204 O OG . SER F . 183 ? 4.043 -30.826 -89.189 0.00 0 F +ATOM 22205 N N . SER F . 184 ? 0.863 -29.197 -88.126 0.00 0 F +ATOM 22206 C CA . SER F . 184 ? -0.201 -29.561 -87.205 0.00 0 F +ATOM 22207 C C . SER F . 184 ? -1.137 -30.616 -87.788 0.00 0 F +ATOM 22208 O O . SER F . 184 ? -1.666 -30.444 -88.889 0.00 0 F +ATOM 22209 C CB . SER F . 184 ? -0.996 -28.323 -86.808 0.00 0 F +ATOM 22210 O OG . SER F . 184 ? -1.867 -28.608 -85.727 0.00 0 F +ATOM 22211 N N . SER F . 185 ? -1.336 -31.701 -87.033 0.00 0 F +ATOM 22212 C CA . SER F . 185 ? -2.248 -32.775 -87.418 0.00 0 F +ATOM 22213 C C . SER F . 185 ? -3.582 -32.656 -86.702 0.00 0 F +ATOM 22214 O O . SER F . 185 ? -3.647 -32.198 -85.561 0.00 0 F +ATOM 22215 C CB . SER F . 185 ? -1.654 -34.136 -87.073 0.00 0 F +ATOM 22216 O OG . SER F . 185 ? -2.123 -34.588 -85.810 0.00 0 F +ATOM 22217 N N . VAL F . 186 ? -4.637 -33.111 -87.373 0.00 0 F +ATOM 22218 C CA . VAL F . 186 ? -5.972 -33.177 -86.786 0.00 0 F +ATOM 22219 C C . VAL F . 186 ? -6.693 -34.476 -87.159 0.00 0 F +ATOM 22220 O O . VAL F . 186 ? -6.947 -34.756 -88.334 0.00 0 F +ATOM 22221 C CB . VAL F . 186 ? -6.824 -31.935 -87.141 0.00 0 F +ATOM 22222 C CG1 . VAL F . 186 ? -6.986 -31.780 -88.646 0.00 0 F +ATOM 22223 C CG2 . VAL F . 186 ? -8.178 -32.008 -86.460 0.00 0 F +ATOM 22224 N N . THR F . 187 ? -7.006 -35.265 -86.137 0.00 0 F +ATOM 22225 C CA . THR F . 187 ? -7.776 -36.493 -86.295 0.00 0 F +ATOM 22226 C C . THR F . 187 ? -9.269 -36.165 -86.344 0.00 0 F +ATOM 22227 O O . THR F . 187 ? -9.791 -35.451 -85.486 -2.14 0 F +ATOM 22228 C CB . THR F . 187 ? -7.519 -37.471 -85.135 0.00 0 F +ATOM 22229 O OG1 . THR F . 187 ? -6.226 -37.226 -84.567 -1.07 0 F +ATOM 22230 C CG2 . THR F . 187 ? -7.586 -38.898 -85.627 0.00 0 F +ATOM 22231 N N . VAL F . 188 ? -9.948 -36.690 -87.355 0.00 0 F +ATOM 22232 C CA . VAL F . 188 ? -11.362 -36.408 -87.579 0.00 0 F +ATOM 22233 C C . VAL F . 188 ? -12.065 -37.688 -88.042 0.00 0 F +ATOM 22234 O O . VAL F . 188 ? -11.547 -38.388 -88.914 0.00 0 F +ATOM 22235 C CB . VAL F . 188 ? -11.530 -35.280 -88.624 0.00 0 F +ATOM 22236 C CG1 . VAL F . 188 ? -12.905 -35.314 -89.268 0.00 0 F +ATOM 22237 C CG2 . VAL F . 188 ? -11.265 -33.919 -87.994 0.00 0 F +ATOM 22238 N N . PRO F . 189 ? -13.234 -38.015 -87.449 0.00 0 F +ATOM 22239 C CA . PRO F . 189 ? -13.971 -39.195 -87.905 0.00 0 F +ATOM 22240 C C . PRO F . 189 ? -14.328 -39.137 -89.396 0.00 0 F +ATOM 22241 O O . PRO F . 189 ? -14.675 -38.065 -89.911 0.00 0 F +ATOM 22242 C CB . PRO F . 189 ? -15.226 -39.178 -87.028 0.00 0 F +ATOM 22243 C CG . PRO F . 189 ? -14.767 -38.525 -85.770 0.00 0 F +ATOM 22244 C CD . PRO F . 189 ? -13.841 -37.437 -86.236 0.00 0 F +ATOM 22245 N N . SER F . 190 ? -14.240 -40.298 -90.053 0.00 0 F +ATOM 22246 C CA . SER F . 190 ? -14.329 -40.462 -91.520 0.00 0 F +ATOM 22247 C C . SER F . 190 ? -15.517 -39.798 -92.226 0.00 0 F +ATOM 22248 O O . SER F . 190 ? -15.382 -39.321 -93.353 -1.21 0 F +ATOM 22249 C CB . SER F . 190 ? -14.312 -41.952 -91.880 0.00 0 F +ATOM 22250 O OG . SER F . 190 ? -13.238 -42.618 -91.245 0.00 0 F +ATOM 22251 N N . SER F . 191 ? -16.672 -39.794 -91.566 -1.09 0 F +ATOM 22252 C CA . SER F . 191 ? -17.915 -39.287 -92.146 0.00 0 F +ATOM 22253 C C . SER F . 191 ? -17.855 -37.804 -92.487 0.00 0 F +ATOM 22254 O O . SER F . 191 ? -18.439 -37.367 -93.476 -2.14 0 F +ATOM 22255 C CB . SER F . 191 ? -19.076 -39.525 -91.183 0.00 0 F +ATOM 22256 O OG . SER F . 191 ? -19.047 -40.846 -90.679 -0.95 0 F +ATOM 22257 N N . THR F . 192 ? -17.141 -37.042 -91.663 0.00 0 F +ATOM 22258 C CA . THR F . 192 ? -17.166 -35.581 -91.730 0.00 0 F +ATOM 22259 C C . THR F . 192 ? -16.105 -34.985 -92.660 0.00 0 F +ATOM 22260 O O . THR F . 192 ? -15.849 -33.779 -92.628 0.00 0 F +ATOM 22261 C CB . THR F . 192 ? -17.086 -34.953 -90.317 0.00 0 F +ATOM 22262 O OG1 . THR F . 192 ? -16.081 -35.625 -89.545 -2.14 0 F +ATOM 22263 C CG2 . THR F . 192 ? -18.431 -35.084 -89.599 0.00 0 F +ATOM 22264 N N . TRP F . 193 ? -15.498 -35.833 -93.490 0.00 0 F +ATOM 22265 C CA . TRP F . 193 ? -14.560 -35.385 -94.525 0.00 0 F +ATOM 22266 C C . TRP F . 193 ? -14.558 -36.329 -95.698 0.00 0 F +ATOM 22267 O O . TRP F . 193 ? -14.435 -37.540 -95.509 -1.48 0 F +ATOM 22268 C CB . TRP F . 193 ? -13.146 -35.229 -93.966 0.00 0 F +ATOM 22269 C CG . TRP F . 193 ? -12.225 -34.474 -94.897 0.00 0 F +ATOM 22270 C CD1 . TRP F . 193 ? -12.234 -33.108 -95.179 0.00 0 F +ATOM 22271 C CD2 . TRP F . 193 ? -11.132 -35.020 -95.711 0.00 0 F +ATOM 22272 N NE1 . TRP F . 193 ? -11.254 -32.785 -96.083 0.00 0 F +ATOM 22273 C CE2 . TRP F . 193 ? -10.557 -33.881 -96.443 0.00 0 F +ATOM 22274 C CE3 . TRP F . 193 ? -10.590 -36.286 -95.899 0.00 0 F +ATOM 22275 C CZ2 . TRP F . 193 ? -9.489 -34.031 -97.316 0.00 0 F +ATOM 22276 C CZ3 . TRP F . 193 ? -9.510 -36.424 -96.782 0.00 0 F +ATOM 22277 C CH2 . TRP F . 193 ? -8.976 -35.322 -97.474 0.00 0 F +ATOM 22278 N N . PRO F . 194 ? -14.693 -35.796 -96.930 0.00 0 F +ATOM 22279 C CA . PRO F . 194 ? -14.845 -34.382 -97.266 0.00 0 F +ATOM 22280 C C . PRO F . 194 ? -16.299 -33.905 -97.281 0.00 0 F +ATOM 22281 O O . PRO F . 194 ? -16.623 -32.934 -97.977 -0.14 0 F +ATOM 22282 C CB . PRO F . 194 ? -14.231 -34.293 -98.667 0.00 0 F +ATOM 22283 C CG . PRO F . 194 ? -14.418 -35.650 -99.256 0.00 0 F +ATOM 22284 C CD . PRO F . 194 ? -14.635 -36.636 -98.140 0.00 0 F +ATOM 22285 N N . SER F . 195 ? -17.157 -34.584 -96.518 -1.09 0 F +ATOM 22286 C CA . SER F . 195 ? -18.548 -34.170 -96.347 0.00 0 F +ATOM 22287 C C . SER F . 195 ? -18.572 -32.757 -95.795 0.00 0 F +ATOM 22288 O O . SER F . 195 ? -19.101 -31.843 -96.432 -0.81 0 F +ATOM 22289 C CB . SER F . 195 ? -19.289 -35.111 -95.394 0.00 0 F +ATOM 22290 O OG . SER F . 195 ? -19.244 -36.450 -95.848 0.00 0 F +ATOM 22291 N N . GLU F . 196 ? -17.978 -32.591 -94.615 0.00 0 F +ATOM 22292 C CA . GLU F . 196 ? -17.820 -31.283 -93.996 0.00 0 F +ATOM 22293 C C . GLU F . 196 ? -16.543 -30.606 -94.497 0.00 0 F +ATOM 22294 O O . GLU F . 196 ? -15.770 -31.199 -95.257 -1.07 0 F +ATOM 22295 C CB . GLU F . 196 ? -17.794 -31.404 -92.470 0.00 0 F +ATOM 22296 C CG . GLU F . 196 ? -19.070 -31.954 -91.852 0.00 0 F +ATOM 22297 C CD . GLU F . 196 ? -19.132 -31.730 -90.352 0.00 0 F +ATOM 22298 O OE1 . GLU F . 196 ? -18.069 -31.762 -89.690 -5.09 0 F +ATOM 22299 O OE2 . GLU F . 196 ? -20.250 -31.522 -89.831 0.00 0 F +ATOM 22300 N N . THR F . 197 ? -16.336 -29.364 -94.066 -1.51 0 F +ATOM 22301 C CA . THR F . 197 ? -15.188 -28.570 -94.478 0.00 0 F +ATOM 22302 C C . THR F . 197 ? -14.192 -28.437 -93.335 0.00 0 F +ATOM 22303 O O . THR F . 197 ? -14.514 -27.869 -92.289 -4.29 0 F +ATOM 22304 C CB . THR F . 197 ? -15.629 -27.171 -94.955 0.00 0 F +ATOM 22305 O OG1 . THR F . 197 ? -16.367 -27.298 -96.176 -0.14 0 F +ATOM 22306 C CG2 . THR F . 197 ? -14.430 -26.255 -95.185 0.00 0 F +ATOM 22307 N N . VAL F . 198 ? -12.987 -28.967 -93.540 -1.09 0 F +ATOM 22308 C CA . VAL F . 198 ? -11.897 -28.810 -92.576 0.00 0 F +ATOM 22309 C C . VAL F . 198 ? -10.889 -27.786 -93.095 0.00 0 F +ATOM 22310 O O . VAL F . 198 ? -10.410 -27.890 -94.223 0.00 0 F +ATOM 22311 C CB . VAL F . 198 ? -11.196 -30.149 -92.253 0.00 0 F +ATOM 22312 C CG1 . VAL F . 198 ? -10.290 -29.998 -91.039 0.00 0 F +ATOM 22313 C CG2 . VAL F . 198 ? -12.220 -31.245 -91.992 0.00 0 F +ATOM 22314 N N . THR F . 199 ? -10.588 -26.790 -92.268 0.00 0 F +ATOM 22315 C CA . THR F . 199 ? -9.666 -25.720 -92.635 0.00 0 F +ATOM 22316 C C . THR F . 199 ? -8.752 -25.406 -91.452 0.00 0 F +ATOM 22317 O O . THR F . 199 ? -9.196 -25.427 -90.303 0.00 0 F +ATOM 22318 C CB . THR F . 199 ? -10.439 -24.450 -93.049 0.00 0 F +ATOM 22319 O OG1 . THR F . 199 ? -11.454 -24.795 -93.998 0.00 0 F +ATOM 22320 C CG2 . THR F . 199 ? -9.513 -23.404 -93.666 0.00 0 F +ATOM 22321 N N . CYS F . 200 ? -7.477 -25.134 -91.728 0.00 0 F +ATOM 22322 C CA . CYS F . 200 ? -6.566 -24.683 -90.682 0.00 0 F +ATOM 22323 C C . CYS F . 200 ? -6.377 -23.162 -90.691 0.00 0 F +ATOM 22324 O O . CYS F . 200 ? -6.267 -22.537 -91.755 0.00 0 F +ATOM 22325 C CB . CYS F . 200 ? -5.225 -25.421 -90.745 0.00 0 F +ATOM 22326 S SG . CYS F . 200 ? -3.983 -24.769 -91.883 0.00 0 F +ATOM 22327 N N . ASN F . 201 ? -6.350 -22.580 -89.494 0.00 0 F +ATOM 22328 C CA . ASN F . 201 ? -6.189 -21.142 -89.317 0.00 0 F +ATOM 22329 C C . ASN F . 201 ? -4.802 -20.810 -88.776 0.00 0 F +ATOM 22330 O O . ASN F . 201 ? -4.474 -21.147 -87.636 0.00 0 F +ATOM 22331 C CB . ASN F . 201 ? -7.267 -20.602 -88.370 0.00 0 F +ATOM 22332 C CG . ASN F . 201 ? -8.638 -21.196 -88.639 0.00 0 F +ATOM 22333 O OD1 . ASN F . 201 ? -9.292 -21.712 -87.729 -2.14 0 F +ATOM 22334 N ND2 . ASN F . 201 ? -9.080 -21.130 -89.891 0.00 0 F +ATOM 22335 N N . VAL F . 202 ? -3.996 -20.146 -89.597 0.00 0 F +ATOM 22336 C CA . VAL F . 202 ? -2.616 -19.822 -89.238 0.00 0 F +ATOM 22337 C C . VAL F . 202 ? -2.421 -18.318 -89.068 0.00 0 F +ATOM 22338 O O . VAL F . 202 ? -2.585 -17.545 -90.015 0.00 0 F +ATOM 22339 C CB . VAL F . 202 ? -1.620 -20.373 -90.281 0.00 0 F +ATOM 22340 C CG1 . VAL F . 202 ? -0.190 -19.972 -89.946 0.00 0 F +ATOM 22341 C CG2 . VAL F . 202 ? -1.738 -21.887 -90.372 0.00 0 F +ATOM 22342 N N . ALA F . 203 ? -2.062 -17.915 -87.853 0.00 0 F +ATOM 22343 C CA . ALA F . 203 ? -1.860 -16.506 -87.535 0.00 0 F +ATOM 22344 C C . ALA F . 203 ? -0.397 -16.192 -87.188 0.00 0 F +ATOM 22345 O O . ALA F . 203 ? 0.171 -16.781 -86.260 0.00 0 F +ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F +ATOM 22347 N N . HIS F . 204 ? 0.212 -15.282 -87.948 0.00 0 F +ATOM 22348 C CA . HIS F . 204 ? 1.519 -14.729 -87.590 0.00 0 F +ATOM 22349 C C . HIS F . 204 ? 1.383 -13.272 -87.247 0.00 0 F +ATOM 22350 O O . HIS F . 204 ? 1.148 -12.439 -88.132 0.00 0 F +ATOM 22351 C CB . HIS F . 204 ? 2.538 -14.925 -88.701 0.00 0 F +ATOM 22352 C CG . HIS F . 204 ? 3.976 -14.774 -88.249 0.00 0 F +ATOM 22353 N ND1 . HIS F . 204 ? 4.885 -14.071 -88.951 0.00 0 F +ATOM 22354 C CD2 . HIS F . 204 ? 4.645 -15.273 -87.129 0.00 0 F +ATOM 22355 C CE1 . HIS F . 204 ? 6.079 -14.119 -88.318 0.00 0 F +ATOM 22356 N NE2 . HIS F . 204 ? 5.930 -14.856 -87.203 0.00 0 F +ATOM 22357 N N . PRO F . 205 ? 1.524 -12.939 -85.949 0.00 0 F +ATOM 22358 C CA . PRO F . 205 ? 1.310 -11.573 -85.487 0.00 0 F +ATOM 22359 C C . PRO F . 205 ? 2.369 -10.606 -86.020 0.00 0 F +ATOM 22360 O O . PRO F . 205 ? 2.022 -9.602 -86.637 -0.14 0 F +ATOM 22361 C CB . PRO F . 205 ? 1.399 -11.702 -83.963 0.00 0 F +ATOM 22362 C CG . PRO F . 205 ? 2.265 -12.894 -83.728 0.00 0 F +ATOM 22363 C CD . PRO F . 205 ? 1.962 -13.833 -84.858 0.00 0 F +ATOM 22364 N N . ALA F . 206 ? 3.642 -10.934 -85.817 0.00 0 F +ATOM 22365 C CA . ALA F . 206 ? 4.748 -10.034 -86.148 0.00 0 F +ATOM 22366 C C . ALA F . 206 ? 4.922 -9.763 -87.655 0.00 0 F +ATOM 22367 O O . ALA F . 206 ? 5.893 -9.130 -88.073 0.00 0 F +ATOM 22368 C CB . ALA F . 206 ? 6.045 -10.544 -85.525 0.00 0 F +ATOM 22369 N N . SER F . 207 ? 3.979 -10.241 -88.459 0.00 0 F +ATOM 22370 C CA . SER F . 207 ? 3.980 -9.981 -89.895 0.00 0 F +ATOM 22371 C C . SER F . 207 ? 2.582 -9.620 -90.358 0.00 0 F +ATOM 22372 O O . SER F . 207 ? 2.375 -9.316 -91.532 -1.88 0 F +ATOM 22373 C CB . SER F . 207 ? 4.490 -11.196 -90.673 0.00 0 F +ATOM 22374 O OG . SER F . 207 ? 3.554 -12.261 -90.634 0.00 0 F +ATOM 22375 N N . SER F . 208 ? 1.635 -9.647 -89.420 0.00 0 F +ATOM 22376 C CA . SER F . 208 ? 0.225 -9.372 -89.696 0.00 0 F +ATOM 22377 C C . SER F . 208 ? -0.254 -10.267 -90.831 0.00 0 F +ATOM 22378 O O . SER F . 208 ? -0.453 -9.823 -91.966 0.00 0 F +ATOM 22379 C CB . SER F . 208 ? -0.011 -7.884 -89.987 0.00 0 F +ATOM 22380 O OG . SER F . 208 ? 0.136 -7.106 -88.808 -0.95 0 F +ATOM 22381 N N . THR F . 209 ? -0.415 -11.543 -90.491 -1.09 0 F +ATOM 22382 C CA . THR F . 209 ? -0.722 -12.598 -91.442 0.00 0 F +ATOM 22383 C C . THR F . 209 ? -1.924 -13.406 -90.968 0.00 0 F +ATOM 22384 O O . THR F . 209 ? -1.906 -13.993 -89.884 -2.14 0 F +ATOM 22385 C CB . THR F . 209 ? 0.494 -13.531 -91.624 0.00 0 F +ATOM 22386 O OG1 . THR F . 209 ? 1.575 -12.798 -92.213 -0.40 0 F +ATOM 22387 C CG2 . THR F . 209 ? 0.154 -14.726 -92.507 0.00 0 F +ATOM 22388 N N . LYS F . 210 ? -2.974 -13.392 -91.783 -3.28 0 F +ATOM 22389 C CA . LYS F . 210 ? -4.121 -14.277 -91.633 0.00 0 F +ATOM 22390 C C . LYS F . 210 ? -4.186 -15.120 -92.898 0.00 0 F +ATOM 22391 O O . LYS F . 210 ? -4.460 -14.593 -93.981 -0.81 0 F +ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F +ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F +ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F +ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F +ATOM 22396 N NZ . LYS F . 210 ? -7.433 -10.828 -88.444 0.00 0 F +ATOM 22397 N N . VAL F . 211 ? -3.904 -16.415 -92.770 0.00 0 F +ATOM 22398 C CA . VAL F . 211 ? -3.987 -17.342 -93.905 0.00 0 F +ATOM 22399 C C . VAL F . 211 ? -4.797 -18.586 -93.534 0.00 0 F +ATOM 22400 O O . VAL F . 211 ? -4.619 -19.160 -92.455 -1.07 0 F +ATOM 22401 C CB . VAL F . 211 ? -2.589 -17.736 -94.457 0.00 0 F +ATOM 22402 C CG1 . VAL F . 211 ? -2.717 -18.708 -95.623 0.00 0 F +ATOM 22403 C CG2 . VAL F . 211 ? -1.814 -16.505 -94.908 0.00 0 F +ATOM 22404 N N . ASP F . 212 ? -5.702 -18.974 -94.432 -0.17 0 F +ATOM 22405 C CA . ASP F . 212 ? -6.480 -20.202 -94.288 0.00 0 F +ATOM 22406 C C . ASP F . 212 ? -6.271 -21.104 -95.494 0.00 0 F +ATOM 22407 O O . ASP F . 212 ? -6.383 -20.658 -96.639 -0.14 0 F +ATOM 22408 C CB . ASP F . 212 ? -7.977 -19.899 -94.153 0.00 0 F +ATOM 22409 C CG . ASP F . 212 ? -8.279 -18.905 -93.055 0.00 0 F +ATOM 22410 O OD1 . ASP F . 212 ? -7.770 -17.765 -93.120 -3.62 0 F +ATOM 22411 O OD2 . ASP F . 212 ? -9.041 -19.262 -92.135 -4.02 0 F +ATOM 22412 N N . LYS F . 213 ? -5.955 -22.368 -95.234 0.00 0 F +ATOM 22413 C CA . LYS F . 213 ? -5.985 -23.383 -96.276 0.00 0 F +ATOM 22414 C C . LYS F . 213 ? -7.040 -24.422 -95.953 0.00 0 F +ATOM 22415 O O . LYS F . 213 ? -6.981 -25.080 -94.905 0.00 0 F +ATOM 22416 C CB . LYS F . 213 ? -4.622 -24.050 -96.475 0.00 0 F +ATOM 22417 C CG . LYS F . 213 ? -3.601 -23.201 -97.216 0.00 0 F +ATOM 22418 C CD . LYS F . 213 ? -4.105 -22.697 -98.560 0.00 0 F +ATOM 22419 C CE . LYS F . 213 ? -3.193 -21.598 -99.086 0.00 0 F +ATOM 22420 N NZ . LYS F . 213 ? -3.925 -20.623 -99.943 0.00 0 F +ATOM 22421 N N . LYS F . 214 ? -8.024 -24.525 -96.848 -2.19 0 F +ATOM 22422 C CA . LYS F . 214 ? -8.990 -25.618 -96.841 0.00 0 F +ATOM 22423 C C . LYS F . 214 ? -8.297 -26.832 -97.441 0.00 0 F +ATOM 22424 O O . LYS F . 214 ? -7.630 -26.739 -98.477 -2.95 0 F +ATOM 22425 C CB . LYS F . 214 ? -10.246 -25.258 -97.646 0.00 0 F +ATOM 22426 C CG . LYS F . 214 ? -11.306 -26.359 -97.705 0.00 0 F +ATOM 22427 C CD . LYS F . 214 ? -12.595 -25.898 -98.371 0.00 0 F +ATOM 22428 C CE . LYS F . 214 ? -12.476 -25.865 -99.885 0.00 0 F +ATOM 22429 N NZ . LYS F . 214 ? -13.396 -24.857-100.481 -1.26 0 F +ATOM 22430 N N . ILE F . 215 ? -8.451 -27.967 -96.777 0.00 0 F +ATOM 22431 C CA . ILE F . 215 ? -7.766 -29.176 -97.190 0.00 0 F +ATOM 22432 C C . ILE F . 215 ? -8.685 -30.093 -98.009 0.00 0 F +ATOM 22433 O O . ILE F . 215 ? -9.522 -30.825 -97.470 -1.07 0 F +ATOM 22434 C CB . ILE F . 215 ? -7.071 -29.864 -95.992 0.00 0 F +ATOM 22435 C CG1 . ILE F . 215 ? -8.040 -30.010 -94.819 0.00 0 F +ATOM 22436 C CG2 . ILE F . 215 ? -5.857 -29.047 -95.558 0.00 0 F +ATOM 22437 C CD1 . ILE F . 215 ? -7.365 -30.166 -93.477 0.00 0 F +ATOM 22438 N N . VAL F . 216 ? -8.516 -30.005 -99.328 0.00 0 F +ATOM 22439 C CA . VAL F . 216 ? -9.272 -30.774-100.320 0.00 0 F +ATOM 22440 C C . VAL F . 216 ? -8.575 -32.115-100.592 0.00 0 F +ATOM 22441 O O . VAL F . 216 ? -7.343 -32.183-100.555 -4.29 0 F +ATOM 22442 C CB . VAL F . 216 ? -9.362 -29.988-101.644 0.00 0 F +ATOM 22443 C CG1 . VAL F . 216 ? -10.521 -30.483-102.496 0.00 0 F +ATOM 22444 C CG2 . VAL F . 216 ? -9.508 -28.496-101.375 0.00 0 F +ATOM 22445 N N . PRO F . 217 ? -9.354 -33.190-100.853 0.00 0 F +ATOM 22446 C CA . PRO F . 217 ? -8.771 -34.504-101.180 0.00 0 F +ATOM 22447 C C . PRO F . 217 ? -7.739 -34.505-102.322 0.00 0 F +ATOM 22448 O O . PRO F . 217 ? -7.868 -33.730-103.276 -0.81 0 F +ATOM 22449 C CB . PRO F . 217 ? -9.996 -35.336-101.553 0.00 0 F +ATOM 22450 C CG . PRO F . 217 ? -11.080 -34.769-100.701 0.00 0 F +ATOM 22451 C CD . PRO F . 217 ? -10.809 -33.292-100.610 0.00 0 F +ATOM 22452 N N . ARG F . 218 ? -6.741 -35.391-102.187 -2.61 0 F +ATOM 22453 C CA . ARG F . 218 ? -5.561 -35.547-103.073 0.00 0 F +ATOM 22454 C C . ARG F . 218 ? -4.321 -34.814-102.566 0.00 0 F +ATOM 22455 O O . ARG F . 218 ? -3.228 -35.381-102.518 -7.90 0 F +ATOM 22456 C CB . ARG F . 218 ? -5.847 -35.172-104.529 0.00 0 F +ATOM 22457 C CG . ARG F . 218 ? -6.654 -36.214-105.270 0.00 0 F +ATOM 22458 C CD . ARG F . 218 ? -6.791 -35.823-106.722 0.00 0 F +ATOM 22459 N NE . ARG F . 218 ? -8.092 -36.231-107.239 -4.79 0 F +ATOM 22460 C CZ . ARG F . 218 ? -8.506 -36.031-108.486 0.00 0 F +ATOM 22461 N NH1 . ARG F . 218 ? -7.714 -35.427-109.367 0.00 0 F +ATOM 22462 N NH2 . ARG F . 218 ? -9.713 -36.443-108.855 0.00 0 F +ATOM 22463 N N . ARG G . 1 ? -30.786 -67.319 -36.521 -0.84 0 G +ATOM 22464 C CA . ARG G . 1 ? -30.988 -66.617 -37.825 0.00 0 G +ATOM 22465 C C . ARG G . 1 ? -32.458 -66.666 -38.254 0.00 0 G +ATOM 22466 O O . ARG G . 1 ? -33.208 -67.539 -37.821 -1.07 0 G +ATOM 22467 C CB . ARG G . 1 ? -30.108 -67.232 -38.917 0.00 0 G +ATOM 22468 C CG . ARG G . 1 ? -28.707 -67.624 -38.478 0.00 0 G +ATOM 22469 C CD . ARG G . 1 ? -27.819 -67.956 -39.669 0.00 0 G +ATOM 22470 N NE . ARG G . 1 ? -27.074 -66.785 -40.138 -1.09 0 G +ATOM 22471 C CZ . ARG G . 1 ? -26.544 -66.652 -41.354 0.00 0 G +ATOM 22472 N NH1 . ARG G . 1 ? -26.676 -67.609 -42.269 -3.03 0 G +ATOM 22473 N NH2 . ARG G . 1 ? -25.886 -65.543 -41.663 0.00 0 G +ATOM 22474 N N . GLY G . 2 ? -32.863 -65.723 -39.102 -1.09 0 G +ATOM 22475 C CA . GLY G . 2 ? -34.232 -65.666 -39.619 0.00 0 G +ATOM 22476 C C . GLY G . 2 ? -35.280 -65.467 -38.542 0.00 0 G +ATOM 22477 O O . GLY G . 2 ? -35.051 -64.742 -37.575 -2.95 0 G +ATOM 22478 N N . ASP G . 3 ? -36.429 -66.118 -38.719 0.00 0 G +ATOM 22479 C CA . ASP G . 3 ? -37.537 -66.075 -37.760 0.00 0 G +ATOM 22480 C C . ASP G . 3 ? -37.815 -67.464 -37.157 0.00 0 G +ATOM 22481 O O . ASP G . 3 ? -38.807 -68.120 -37.503 0.00 0 G +ATOM 22482 C CB . ASP G . 3 ? -38.802 -65.498 -38.422 0.00 0 G +ATOM 22483 C CG . ASP G . 3 ? -39.997 -65.439 -37.470 0.00 0 G +ATOM 22484 O OD1 . ASP G . 3 ? -40.040 -64.523 -36.614 0.00 0 G +ATOM 22485 O OD2 . ASP G . 3 ? -40.893 -66.307 -37.584 0.00 0 G +ATOM 22486 N N . ASN G . 4 ? -36.931 -67.916 -36.268 0.00 0 G +ATOM 22487 C CA . ASN G . 4 ? -37.136 -69.189 -35.562 0.00 0 G +ATOM 22488 C C . ASN G . 4 ? -36.574 -69.203 -34.130 0.00 0 G +ATOM 22489 O O . ASN G . 4 ? -35.737 -68.374 -33.760 0.00 0 G +ATOM 22490 C CB . ASN G . 4 ? -36.595 -70.375 -36.383 0.00 0 G +ATOM 22491 C CG . ASN G . 4 ? -35.084 -70.509 -36.302 0.00 0 G +ATOM 22492 O OD1 . ASN G . 4 ? -34.368 -69.526 -36.102 0.00 0 G +ATOM 22493 N ND2 . ASN G . 4 ? -34.590 -71.735 -36.455 0.00 0 G +ATOM 22494 N N . ARG I . 1 ? -17.992 -16.368 -18.027 0.00 0 I +ATOM 22495 C CA . ARG I . 1 ? -17.505 -15.896 -16.698 0.00 0 I +ATOM 22496 C C . ARG I . 1 ? -16.455 -16.849 -16.128 0.00 0 I +ATOM 22497 O O . ARG I . 1 ? -16.516 -18.058 -16.365 -1.62 0 I +ATOM 22498 C CB . ARG I . 1 ? -18.665 -15.768 -15.707 0.00 0 I +ATOM 22499 C CG . ARG I . 1 ? -19.761 -14.800 -16.120 0.00 0 I +ATOM 22500 C CD . ARG I . 1 ? -20.806 -14.638 -15.022 0.00 0 I +ATOM 22501 N NE . ARG I . 1 ? -20.679 -13.369 -14.299 -1.09 0 I +ATOM 22502 C CZ . ARG I . 1 ? -21.329 -13.063 -13.176 0.00 0 I +ATOM 22503 N NH1 . ARG I . 1 ? -22.157 -13.934 -12.606 -0.17 0 I +ATOM 22504 N NH2 . ARG I . 1 ? -21.142 -11.879 -12.611 -1.09 0 I +ATOM 22505 N N . GLY I . 2 ? -15.506 -16.303 -15.368 -1.09 0 I +ATOM 22506 C CA . GLY I . 2 ? -14.453 -17.104 -14.735 0.00 0 I +ATOM 22507 C C . GLY I . 2 ? -13.550 -17.791 -15.742 0.00 0 I +ATOM 22508 O O . GLY I . 2 ? -13.264 -17.235 -16.804 -2.28 0 I +ATOM 22509 N N . ASP I . 3 ? -13.103 -19.001 -15.413 0.00 0 I +ATOM 22510 C CA . ASP I . 3 ? -12.254 -19.786 -16.314 0.00 0 I +ATOM 22511 C C . ASP I . 3 ? -13.004 -20.975 -16.914 0.00 0 I +ATOM 22512 O O . ASP I . 3 ? -13.330 -20.979 -18.102 0.00 0 I +ATOM 22513 C CB . ASP I . 3 ? -10.990 -20.259 -15.587 0.00 0 I +ATOM 22514 C CG . ASP I . 3 ? -9.998 -20.959 -16.513 0.00 0 I +ATOM 22515 O OD1 . ASP I . 3 ? -9.440 -20.301 -17.437 0.00 0 I +ATOM 22516 O OD2 . ASP I . 3 ? -9.767 -22.169 -16.291 0.00 0 I HETATM 1 V APOL . STP C . 1 ? 25.237 -13.232 -44.424 0.00 0 C HETATM 2 V APOL . STP C . 1 ? 24.113 -15.339 -43.296 0.00 0 C HETATM 3 V APOL . STP C . 1 ? 25.934 -11.996 -46.147 0.00 0 C diff --git a/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif index 6d34a943..8e34d201 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 100: 6 - Hydrophobicity Score : -9.1111 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.7778 -9 - Pocket volume (Monte Carlo) : 311.2629 +9 - Pocket volume (Monte Carlo) : 310.5818 10 -Pocket volume (convex hull) : 23.0368 11 - Charge Score : 1 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr index 8e203488..409998b9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4798 HEADER 6 - Hydrophobicity Score : -9.1111 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.7778 -HEADER 9 - Real volume (approximation) : 311.2629 +HEADER 9 - Real volume (approximation) : 310.5818 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif index f1d4db8e..b596eef4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 101: 6 - Hydrophobicity Score : 1.5455 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.8182 -9 - Pocket volume (Monte Carlo) : 437.7543 +9 - Pocket volume (Monte Carlo) : 435.1609 10 -Pocket volume (convex hull) : 50.2388 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17677 O O . THR F . 30 ? -52.637 -33.822 -4.105 -0.40 0 F -ATOM 17881 C CA . GLY F . 54 ? -52.321 -29.162 -1.309 0.00 0 F -ATOM 17884 N N . SER F . 55 ? -54.587 -28.344 -1.337 0.00 0 F -ATOM 17872 C CD2 . LEU F . 52 ? -57.139 -32.118 -3.703 0.00 0 F -ATOM 17870 C CG . LEU F . 52 ? -56.402 -32.713 -2.512 0.00 0 F -ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F -ATOM 17678 C CB . THR F . 30 ? -50.220 -32.477 -3.191 0.00 0 F -ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F +ATOM 17677 O O . THR H . 30 ? -52.637 -33.822 -4.105 -0.40 0 H +ATOM 17881 C CA . GLY H . 54 ? -52.321 -29.162 -1.309 0.00 0 H +ATOM 17884 N N . SER H . 55 ? -54.587 -28.344 -1.337 0.00 0 H +ATOM 17872 C CD2 . LEU H . 52 ? -57.139 -32.118 -3.703 0.00 0 H +ATOM 17870 C CG . LEU H . 52 ? -56.402 -32.713 -2.512 0.00 0 H +ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H +ATOM 17678 C CB . THR H . 30 ? -50.220 -32.477 -3.191 0.00 0 H +ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H ATOM 13194 N NZ . LYS D . 116 ? -55.107 -29.089 -9.088 -2.35 0 D -ATOM 17888 C CB . SER F . 55 ? -56.852 -27.995 -2.041 0.00 0 F -ATOM 17903 C CE2 . TYR F . 57 ? -59.740 -28.055 -4.247 0.00 0 F +ATOM 17888 C CB . SER H . 55 ? -56.852 -27.995 -2.041 0.00 0 H +ATOM 17903 C CE2 . TYR H . 57 ? -59.740 -28.055 -4.247 0.00 0 H ATOM 15419 O OE2 . GLU D . 403 ? -54.096 -26.103 -9.993 0.00 0 D -ATOM 17885 C CA . SER F . 55 ? -55.671 -27.386 -1.310 0.00 0 F +ATOM 17885 C CA . SER H . 55 ? -55.671 -27.386 -1.310 0.00 0 H ATOM 12875 N N . ARG D . 78 ? -60.377 -30.303 -7.599 0.00 0 D ATOM 15402 O O . GLY D . 401 ? -52.580 -30.729 -9.617 0.00 0 D -ATOM 17882 C C . GLY F . 54 ? -53.320 -28.034 -1.091 0.00 0 F +ATOM 17882 C C . GLY H . 54 ? -53.320 -28.034 -1.091 0.00 0 H ATOM 15416 C CG . GLU D . 403 ? -52.230 -27.156 -11.039 0.00 0 D ATOM 12884 N NH1 . ARG D . 78 ? -55.708 -34.552 -6.275 -2.19 0 D ATOM 15400 C CA . GLY D . 401 ? -53.294 -32.992 -9.696 0.00 0 D ATOM 15401 C C . GLY D . 401 ? -52.253 -31.906 -9.782 0.00 0 D -ATOM 17905 O OH . TYR F . 57 ? -60.080 -25.871 -5.220 0.00 0 F +ATOM 17905 O OH . TYR H . 57 ? -60.080 -25.871 -5.220 0.00 0 H ATOM 12871 C CB . ASN D . 77 ? -60.289 -27.204 -8.363 0.00 0 D ATOM 12881 C CD . ARG D . 78 ? -57.822 -33.318 -7.660 0.00 0 D ATOM 15409 O OD1 . ASP D . 402 ? -48.489 -32.553 -8.164 -1.88 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr index 8822654f..d17f31cf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0836 HEADER 6 - Hydrophobicity Score : 1.5455 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.8182 -HEADER 9 - Real volume (approximation) : 437.7543 +HEADER 9 - Real volume (approximation) : 435.1609 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif index efa1b3c9..277cc86c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 102: 6 - Hydrophobicity Score : 4.3333 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 4.7500 -9 - Pocket volume (Monte Carlo) : 511.1440 +9 - Pocket volume (Monte Carlo) : 512.9062 10 -Pocket volume (convex hull) : 46.7281 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.9231 diff --git a/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr index 9fbf2a96..bfc1e72c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2953 HEADER 6 - Hydrophobicity Score : 4.3333 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 4.7500 -HEADER 9 - Real volume (approximation) : 511.1440 +HEADER 9 - Real volume (approximation) : 512.9062 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.9231 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif index e0240628..86e96ae1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 103: 6 - Hydrophobicity Score : 33.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 408.1248 +9 - Pocket volume (Monte Carlo) : 405.8968 10 -Pocket volume (convex hull) : 30.6056 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.8571 diff --git a/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr index 69a5b1be..757f0cae 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3957 HEADER 6 - Hydrophobicity Score : 33.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 408.1248 +HEADER 9 - Real volume (approximation) : 405.8968 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.8571 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif index debd8c90..8fe252b2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 104: 6 - Hydrophobicity Score : 23.4000 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 3.2000 -9 - Pocket volume (Monte Carlo) : 174.9672 +9 - Pocket volume (Monte Carlo) : 174.2773 10 -Pocket volume (convex hull) : 1.7370 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr index 93ddc85e..fbad39d3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2803 HEADER 6 - Hydrophobicity Score : 23.4000 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 3.2000 -HEADER 9 - Real volume (approximation) : 174.9672 +HEADER 9 - Real volume (approximation) : 174.2773 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif index 5416155e..e0411118 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 105: 6 - Hydrophobicity Score : -17.1429 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.5714 -9 - Pocket volume (Monte Carlo) : 340.4088 +9 - Pocket volume (Monte Carlo) : 336.3605 10 -Pocket volume (convex hull) : 22.7726 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr index 42f30f28..1d89dc1e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2744 HEADER 6 - Hydrophobicity Score : -17.1429 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.5714 -HEADER 9 - Real volume (approximation) : 340.4088 +HEADER 9 - Real volume (approximation) : 336.3605 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif index 8299d06d..ed08c566 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 106: 6 - Hydrophobicity Score : 50.5714 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 126.8368 +9 - Pocket volume (Monte Carlo) : 125.3750 10 -Pocket volume (convex hull) : 1.7687 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18706 O O . LEU F . 164 ? -44.196 -70.373 28.776 -1.07 0 F -ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F -ATOM 18694 C CA . GLY F . 162 ? -40.106 -67.515 28.240 0.00 0 F -ATOM 18715 C CB . SER F . 165 ? -44.337 -70.268 25.265 0.00 0 F -ATOM 18665 N N . TRP F . 159 ? -44.435 -66.719 31.226 0.00 0 F -ATOM 18733 C CG2 . VAL F . 168 ? -48.420 -70.232 28.312 0.00 0 F -ATOM 18671 C CD1 . TRP F . 159 ? -47.791 -67.852 31.462 0.00 0 F -ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F -ATOM 18712 C CA . SER F . 165 ? -45.207 -71.003 26.292 0.00 0 F -ATOM 18732 C CG1 . VAL F . 168 ? -49.763 -68.146 28.385 0.00 0 F -ATOM 18654 O O . VAL F . 157 ? -46.916 -63.352 29.360 -1.21 0 F -ATOM 18659 C CA . THR F . 158 ? -44.601 -64.361 30.625 0.00 0 F -ATOM 18731 C CB . VAL F . 168 ? -49.615 -69.504 27.714 0.00 0 F +ATOM 18706 O O . LEU H . 164 ? -44.196 -70.373 28.776 -1.07 0 H +ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H +ATOM 18694 C CA . GLY H . 162 ? -40.106 -67.515 28.240 0.00 0 H +ATOM 18715 C CB . SER H . 165 ? -44.337 -70.268 25.265 0.00 0 H +ATOM 18665 N N . TRP H . 159 ? -44.435 -66.719 31.226 0.00 0 H +ATOM 18733 C CG2 . VAL H . 168 ? -48.420 -70.232 28.312 0.00 0 H +ATOM 18671 C CD1 . TRP H . 159 ? -47.791 -67.852 31.462 0.00 0 H +ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H +ATOM 18712 C CA . SER H . 165 ? -45.207 -71.003 26.292 0.00 0 H +ATOM 18732 C CG1 . VAL H . 168 ? -49.763 -68.146 28.385 0.00 0 H +ATOM 18654 O O . VAL H . 157 ? -46.916 -63.352 29.360 -1.21 0 H +ATOM 18659 C CA . THR H . 158 ? -44.601 -64.361 30.625 0.00 0 H +ATOM 18731 C CB . VAL H . 168 ? -49.615 -69.504 27.714 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr index 002b6574..b3da5959 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2315 HEADER 6 - Hydrophobicity Score : 50.5714 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 126.8368 +HEADER 9 - Real volume (approximation) : 125.3750 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif index 06f411e6..af0c78f8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 107: 6 - Hydrophobicity Score : 3.5455 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.3636 -9 - Pocket volume (Monte Carlo) : 395.0145 +9 - Pocket volume (Monte Carlo) : 383.6299 10 -Pocket volume (convex hull) : 27.1766 11 - Charge Score : 0 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr index 9061ee21..008e0c98 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1316 HEADER 6 - Hydrophobicity Score : 3.5455 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.3636 -HEADER 9 - Real volume (approximation) : 395.0145 +HEADER 9 - Real volume (approximation) : 383.6299 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif index c5c8bff2..1842d589 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 108: 6 - Hydrophobicity Score : -20.7143 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.1429 -9 - Pocket volume (Monte Carlo) : 184.0723 +9 - Pocket volume (Monte Carlo) : 185.1816 10 -Pocket volume (convex hull) : 3.7328 11 - Charge Score : 2 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr index d5d981e7..a16ba206 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3888 HEADER 6 - Hydrophobicity Score : -20.7143 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.1429 -HEADER 9 - Real volume (approximation) : 184.0723 +HEADER 9 - Real volume (approximation) : 185.1816 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif index 33b00492..f7f10f3a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 109: 6 - Hydrophobicity Score : 24.6667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 247.6693 +9 - Pocket volume (Monte Carlo) : 242.3332 10 -Pocket volume (convex hull) : 5.0058 11 - Charge Score : 0 12 - Local hydrophobic density Score : 8.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17025 C CD2 . LEU E . 165 ? -66.251 -56.454 34.125 0.00 0 E -ATOM 17023 C CG . LEU E . 165 ? -65.372 -56.932 35.276 0.00 0 E -ATOM 17002 O O . ASN E . 162 ? -70.749 -57.245 39.009 -0.14 0 E -ATOM 17014 O O . VAL E . 164 ? -68.166 -58.504 36.036 -0.95 0 E -ATOM 17010 O O . GLY E . 163 ? -66.841 -59.260 39.999 -1.07 0 E -ATOM 17024 C CD1 . LEU E . 165 ? -64.254 -55.932 35.504 0.00 0 E -ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F -ATOM 18792 O O . GLN F . 176 ? -64.396 -51.488 37.035 0.00 0 F -ATOM 17008 C CA . GLY E . 163 ? -68.735 -58.000 40.718 0.00 0 E -ATOM 17009 C C . GLY E . 163 ? -68.001 -58.906 39.760 0.00 0 E -ATOM 18794 C CG . GLN F . 176 ? -62.371 -54.451 38.162 0.00 0 F -ATOM 17179 C CB . THR E . 185 ? -63.771 -58.536 42.126 0.00 0 E -ATOM 17178 O O . THR E . 185 ? -66.416 -58.298 43.574 0.00 0 E -ATOM 17181 C CG2 . THR E . 185 ? -62.726 -57.936 43.060 0.00 0 E +ATOM 17025 C CD2 . LEU L . 165 ? -66.251 -56.454 34.125 0.00 0 L +ATOM 17023 C CG . LEU L . 165 ? -65.372 -56.932 35.276 0.00 0 L +ATOM 17002 O O . ASN L . 162 ? -70.749 -57.245 39.009 -0.14 0 L +ATOM 17014 O O . VAL L . 164 ? -68.166 -58.504 36.036 -0.95 0 L +ATOM 17010 O O . GLY L . 163 ? -66.841 -59.260 39.999 -1.07 0 L +ATOM 17024 C CD1 . LEU L . 165 ? -64.254 -55.932 35.504 0.00 0 L +ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H +ATOM 18792 O O . GLN H . 176 ? -64.396 -51.488 37.035 0.00 0 H +ATOM 17008 C CA . GLY L . 163 ? -68.735 -58.000 40.718 0.00 0 L +ATOM 17009 C C . GLY L . 163 ? -68.001 -58.906 39.760 0.00 0 L +ATOM 18794 C CG . GLN H . 176 ? -62.371 -54.451 38.162 0.00 0 H +ATOM 17179 C CB . THR L . 185 ? -63.771 -58.536 42.126 0.00 0 L +ATOM 17178 O O . THR L . 185 ? -66.416 -58.298 43.574 0.00 0 L +ATOM 17181 C CG2 . THR L . 185 ? -62.726 -57.936 43.060 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr index a63bf66d..9659742e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1617 HEADER 6 - Hydrophobicity Score : 24.6667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 247.6693 +HEADER 9 - Real volume (approximation) : 242.3332 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif index 1deeb877..92cd3881 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 10: 6 - Hydrophobicity Score : 50.1818 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.4545 -9 - Pocket volume (Monte Carlo) : 219.1696 +9 - Pocket volume (Monte Carlo) : 219.6118 10 -Pocket volume (convex hull) : 16.0192 11 - Charge Score : 1 12 - Local hydrophobic density Score : 32.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr index 75f7d5c3..55b87f81 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0756 HEADER 6 - Hydrophobicity Score : 50.1818 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.4545 -HEADER 9 - Real volume (approximation) : 219.1696 +HEADER 9 - Real volume (approximation) : 219.6118 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 32.0000 HEADER 12 - Number of apolar alpha sphere : 33 diff --git a/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif index 667c3e44..f7c0b460 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 110: 6 - Hydrophobicity Score : 4.5000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 313.0909 +9 - Pocket volume (Monte Carlo) : 307.5981 10 -Pocket volume (convex hull) : 21.1442 11 - Charge Score : -1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr index f0a07c61..c2604375 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1650 HEADER 6 - Hydrophobicity Score : 4.5000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 313.0909 +HEADER 9 - Real volume (approximation) : 307.5981 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif index eabddecd..627ade54 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 111: 6 - Hydrophobicity Score : 34.8462 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 198.5655 +9 - Pocket volume (Monte Carlo) : 196.2901 10 -Pocket volume (convex hull) : 11.2587 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr index a2115b93..d25fe3db 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1605 HEADER 6 - Hydrophobicity Score : 34.8462 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 198.5655 +HEADER 9 - Real volume (approximation) : 196.2901 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif index f832d024..88a97b30 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 112: 6 - Hydrophobicity Score : -26.8571 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 96.2154 +9 - Pocket volume (Monte Carlo) : 101.3422 10 -Pocket volume (convex hull) : 0.6463 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr index 31a536c2..57b1b19c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1606 HEADER 6 - Hydrophobicity Score : -26.8571 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 96.2154 +HEADER 9 - Real volume (approximation) : 101.3422 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif index f68002a9..172bae26 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 113: 6 - Hydrophobicity Score : -9.6667 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 305.5177 +9 - Pocket volume (Monte Carlo) : 296.7589 10 -Pocket volume (convex hull) : 12.9262 11 - Charge Score : 1 12 - Local hydrophobic density Score : 11.0000 @@ -39,23 +39,23 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21506 C CG . GLU H . 89 ? 27.567 -19.652 -78.035 0.00 0 H -ATOM 21493 O OG1 . THR H . 87 ? 27.198 -16.638 -79.404 -1.07 0 H -ATOM 21345 C CE . LYS H . 67 ? 28.427 -13.397 -75.202 0.00 0 H -ATOM 21346 N NZ . LYS H . 67 ? 29.066 -12.797 -76.407 -1.26 0 H -ATOM 21505 C CB . GLU H . 89 ? 26.534 -19.165 -77.036 0.00 0 H -ATOM 21344 C CD . LYS H . 67 ? 29.356 -13.432 -74.001 0.00 0 H -ATOM 21308 O O . LYS H . 63 ? 32.034 -16.546 -69.862 -7.90 0 H -ATOM 21323 C CE2 . PHE H . 64 ? 26.443 -16.639 -70.107 0.00 0 H -ATOM 21343 C CG . LYS H . 67 ? 28.589 -13.156 -72.719 0.00 0 H -ATOM 21324 C CZ . PHE H . 64 ? 26.595 -17.924 -69.607 0.00 0 H -ATOM 21111 N NZ . LYS H . 38 ? 24.535 -18.820 -72.917 -2.61 0 H -ATOM 21172 O OE1 . GLU H . 46 ? 25.380 -21.501 -69.187 -3.21 0 H -ATOM 21130 N NH1 . ARG H . 40 ? 24.702 -22.157 -74.301 -4.54 0 H -ATOM 21173 O OE2 . GLU H . 46 ? 27.134 -20.777 -68.059 -4.29 0 H -ATOM 21309 C CB . LYS H . 63 ? 31.454 -19.087 -67.985 0.00 0 H -ATOM 21322 C CE1 . PHE H . 64 ? 27.510 -18.162 -68.594 0.00 0 H -ATOM 21516 O OD1 . ASP H . 90 ? 26.017 -15.491 -75.470 -2.14 0 H -ATOM 21321 C CD2 . PHE H . 64 ? 27.206 -15.595 -69.594 0.00 0 H -ATOM 21311 C CD . LYS H . 63 ? 31.038 -21.555 -67.748 0.00 0 H +ATOM 21506 C CG . GLU F . 89 ? 27.567 -19.652 -78.035 0.00 0 F +ATOM 21493 O OG1 . THR F . 87 ? 27.198 -16.638 -79.404 -1.07 0 F +ATOM 21345 C CE . LYS F . 67 ? 28.427 -13.397 -75.202 0.00 0 F +ATOM 21346 N NZ . LYS F . 67 ? 29.066 -12.797 -76.407 -1.26 0 F +ATOM 21505 C CB . GLU F . 89 ? 26.534 -19.165 -77.036 0.00 0 F +ATOM 21344 C CD . LYS F . 67 ? 29.356 -13.432 -74.001 0.00 0 F +ATOM 21308 O O . LYS F . 63 ? 32.034 -16.546 -69.862 -7.90 0 F +ATOM 21323 C CE2 . PHE F . 64 ? 26.443 -16.639 -70.107 0.00 0 F +ATOM 21343 C CG . LYS F . 67 ? 28.589 -13.156 -72.719 0.00 0 F +ATOM 21324 C CZ . PHE F . 64 ? 26.595 -17.924 -69.607 0.00 0 F +ATOM 21111 N NZ . LYS F . 38 ? 24.535 -18.820 -72.917 -2.61 0 F +ATOM 21172 O OE1 . GLU F . 46 ? 25.380 -21.501 -69.187 -3.21 0 F +ATOM 21130 N NH1 . ARG F . 40 ? 24.702 -22.157 -74.301 -4.54 0 F +ATOM 21173 O OE2 . GLU F . 46 ? 27.134 -20.777 -68.059 -4.29 0 F +ATOM 21309 C CB . LYS F . 63 ? 31.454 -19.087 -67.985 0.00 0 F +ATOM 21322 C CE1 . PHE F . 64 ? 27.510 -18.162 -68.594 0.00 0 F +ATOM 21516 O OD1 . ASP F . 90 ? 26.017 -15.491 -75.470 -2.14 0 F +ATOM 21321 C CD2 . PHE F . 64 ? 27.206 -15.595 -69.594 0.00 0 F +ATOM 21311 C CD . LYS F . 63 ? 31.038 -21.555 -67.748 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr index eba9ac01..dd4684a5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2096 HEADER 6 - Hydrophobicity Score : -9.6667 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 305.5177 +HEADER 9 - Real volume (approximation) : 296.7589 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif index e9753631..826bf2e2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 114: 6 - Hydrophobicity Score : 31.3636 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6364 -9 - Pocket volume (Monte Carlo) : 314.5858 +9 - Pocket volume (Monte Carlo) : 315.9565 10 -Pocket volume (convex hull) : 17.2749 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr index b21a380e..63b32781 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2224 HEADER 6 - Hydrophobicity Score : 31.3636 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6364 -HEADER 9 - Real volume (approximation) : 314.5858 +HEADER 9 - Real volume (approximation) : 315.9565 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif index bc9f7f89..da5f60d1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 115: 6 - Hydrophobicity Score : 24.6667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.8333 -9 - Pocket volume (Monte Carlo) : 232.8985 +9 - Pocket volume (Monte Carlo) : 238.3594 10 -Pocket volume (convex hull) : 17.8626 11 - Charge Score : -1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr index b6851c63..9831a91d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5100 HEADER 6 - Hydrophobicity Score : 24.6667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.8333 -HEADER 9 - Real volume (approximation) : 232.8985 +HEADER 9 - Real volume (approximation) : 238.3594 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif index 9f610ff1..85c72320 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 116: 6 - Hydrophobicity Score : -2.3333 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.8333 -9 - Pocket volume (Monte Carlo) : 195.1483 +9 - Pocket volume (Monte Carlo) : 193.0439 10 -Pocket volume (convex hull) : 4.3541 11 - Charge Score : 0 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr index cb2d9e1a..54bf5f60 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3765 HEADER 6 - Hydrophobicity Score : -2.3333 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.8333 -HEADER 9 - Real volume (approximation) : 195.1483 +HEADER 9 - Real volume (approximation) : 193.0439 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif index fcefab1e..e0f4672f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 117: 6 - Hydrophobicity Score : 3.4444 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 451.8676 +9 - Pocket volume (Monte Carlo) : 463.4369 10 -Pocket volume (convex hull) : 46.5028 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.2857 @@ -39,33 +39,33 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22358 C CA . PRO H . 205 ? 1.310 -11.573 -85.487 0.00 0 H -ATOM 22376 C CA . SER H . 208 ? 0.225 -9.372 -89.696 0.00 0 H -ATOM 22384 O O . THR H . 209 ? -1.906 -13.993 -89.884 -2.14 0 H -ATOM 22396 N NZ . LYS H . 210 ? -7.433 -10.828 -88.444 0.00 0 H -ATOM 22379 C CB . SER H . 208 ? -0.011 -7.884 -89.987 0.00 0 H -ATOM 22380 O OG . SER H . 208 ? 0.136 -7.106 -88.808 -0.95 0 H -ATOM 22360 O O . PRO H . 205 ? 2.022 -9.602 -86.637 -0.14 0 H -ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H -ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H -ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H -ATOM 22378 O O . SER H . 208 ? -0.453 -9.823 -91.966 0.00 0 H -ATOM 22381 N N . THR H . 209 ? -0.415 -11.543 -90.491 -1.09 0 H -ATOM 22350 O O . HIS H . 204 ? 1.148 -12.439 -88.132 0.00 0 H -ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H -ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H -ATOM 22357 N N . PRO H . 205 ? 1.524 -12.939 -85.949 0.00 0 H -ATOM 22361 C CB . PRO H . 205 ? 1.399 -11.702 -83.963 0.00 0 H -ATOM 22363 C CD . PRO H . 205 ? 1.962 -13.833 -84.858 0.00 0 H -ATOM 21984 C C . PRO H . 154 ? 4.195 -17.223 -83.525 0.00 0 H -ATOM 21989 N N . VAL H . 155 ? 3.456 -18.330 -83.555 -1.09 0 H -ATOM 21986 C CB . PRO H . 154 ? 4.494 -15.717 -81.532 0.00 0 H -ATOM 22002 C CG2 . THR H . 156 ? -1.288 -18.736 -81.601 0.00 0 H -ATOM 21996 N N . THR H . 156 ? 0.151 -19.270 -84.261 0.00 0 H -ATOM 22362 C CG . PRO H . 205 ? 2.265 -12.894 -83.728 0.00 0 H -ATOM 22377 C C . SER H . 208 ? -0.254 -10.267 -90.831 0.00 0 H -ATOM 22349 C C . HIS H . 204 ? 1.383 -13.272 -87.247 0.00 0 H -ATOM 22388 N N . LYS H . 210 ? -2.974 -13.392 -91.783 -3.28 0 H -ATOM 22001 O OG1 . THR H . 156 ? -2.459 -18.179 -83.653 -0.14 0 H -ATOM 22345 O O . ALA H . 203 ? 0.171 -16.781 -86.260 0.00 0 H +ATOM 22358 C CA . PRO F . 205 ? 1.310 -11.573 -85.487 0.00 0 F +ATOM 22376 C CA . SER F . 208 ? 0.225 -9.372 -89.696 0.00 0 F +ATOM 22384 O O . THR F . 209 ? -1.906 -13.993 -89.884 -2.14 0 F +ATOM 22396 N NZ . LYS F . 210 ? -7.433 -10.828 -88.444 0.00 0 F +ATOM 22379 C CB . SER F . 208 ? -0.011 -7.884 -89.987 0.00 0 F +ATOM 22380 O OG . SER F . 208 ? 0.136 -7.106 -88.808 -0.95 0 F +ATOM 22360 O O . PRO F . 205 ? 2.022 -9.602 -86.637 -0.14 0 F +ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F +ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F +ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F +ATOM 22378 O O . SER F . 208 ? -0.453 -9.823 -91.966 0.00 0 F +ATOM 22381 N N . THR F . 209 ? -0.415 -11.543 -90.491 -1.09 0 F +ATOM 22350 O O . HIS F . 204 ? 1.148 -12.439 -88.132 0.00 0 F +ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F +ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F +ATOM 22357 N N . PRO F . 205 ? 1.524 -12.939 -85.949 0.00 0 F +ATOM 22361 C CB . PRO F . 205 ? 1.399 -11.702 -83.963 0.00 0 F +ATOM 22363 C CD . PRO F . 205 ? 1.962 -13.833 -84.858 0.00 0 F +ATOM 21984 C C . PRO F . 154 ? 4.195 -17.223 -83.525 0.00 0 F +ATOM 21989 N N . VAL F . 155 ? 3.456 -18.330 -83.555 -1.09 0 F +ATOM 21986 C CB . PRO F . 154 ? 4.494 -15.717 -81.532 0.00 0 F +ATOM 22002 C CG2 . THR F . 156 ? -1.288 -18.736 -81.601 0.00 0 F +ATOM 21996 N N . THR F . 156 ? 0.151 -19.270 -84.261 0.00 0 F +ATOM 22362 C CG . PRO F . 205 ? 2.265 -12.894 -83.728 0.00 0 F +ATOM 22377 C C . SER F . 208 ? -0.254 -10.267 -90.831 0.00 0 F +ATOM 22349 C C . HIS F . 204 ? 1.383 -13.272 -87.247 0.00 0 F +ATOM 22388 N N . LYS F . 210 ? -2.974 -13.392 -91.783 -3.28 0 F +ATOM 22001 O OG1 . THR F . 156 ? -2.459 -18.179 -83.653 -0.14 0 F +ATOM 22345 O O . ALA F . 203 ? 0.171 -16.781 -86.260 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr index b107f55e..b300b33e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3292 HEADER 6 - Hydrophobicity Score : 3.4444 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 451.8676 +HEADER 9 - Real volume (approximation) : 463.4369 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.2857 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif index b75ccbd7..5f097344 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 118: 6 - Hydrophobicity Score : 16.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 306.1676 +9 - Pocket volume (Monte Carlo) : 297.8879 10 -Pocket volume (convex hull) : 20.3241 11 - Charge Score : 3 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr index f08f4a60..f69bb70f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1701 HEADER 6 - Hydrophobicity Score : 16.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 306.1676 +HEADER 9 - Real volume (approximation) : 297.8879 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif index dc4b57b9..f9498739 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 119: 6 - Hydrophobicity Score : 46.3333 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 206.9675 +9 - Pocket volume (Monte Carlo) : 201.4158 10 -Pocket volume (convex hull) : 5.4763 11 - Charge Score : 1 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr index 7cfea811..e77ef0f8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8433 HEADER 6 - Hydrophobicity Score : 46.3333 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 206.9675 +HEADER 9 - Real volume (approximation) : 201.4158 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif index accfe44d..9f967347 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 11: 6 - Hydrophobicity Score : 39.8064 7 - Polarity Score : 14 8 - Amino Acid based volume Score : 4.0968 -9 - Pocket volume (Monte Carlo) : 792.6983 +9 - Pocket volume (Monte Carlo) : 799.6038 10 -Pocket volume (convex hull) : 271.3904 11 - Charge Score : 2 12 - Local hydrophobic density Score : 23.2941 diff --git a/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr index 3bdf8aae..f186660c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1092 HEADER 6 - Hydrophobicity Score : 39.8064 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 4.0968 -HEADER 9 - Real volume (approximation) : 792.6983 +HEADER 9 - Real volume (approximation) : 799.6038 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 23.2941 HEADER 12 - Number of apolar alpha sphere : 34 diff --git a/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif index 30d01c9d..4ffca146 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 120: 6 - Hydrophobicity Score : 19.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5455 -9 - Pocket volume (Monte Carlo) : 424.9396 +9 - Pocket volume (Monte Carlo) : 422.3725 10 -Pocket volume (convex hull) : 43.6686 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr index 4224e260..f41a02f8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4277 HEADER 6 - Hydrophobicity Score : 19.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5455 -HEADER 9 - Real volume (approximation) : 424.9396 +HEADER 9 - Real volume (approximation) : 422.3725 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif index 899cc7be..c409ccf8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 121: 6 - Hydrophobicity Score : 14.7500 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 268.8548 +9 - Pocket volume (Monte Carlo) : 277.9102 10 -Pocket volume (convex hull) : 11.2359 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H +ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F ATOM 5367 N NH2 . ARG B . 117 ? 13.629 -7.764 -40.531 -2.19 0 B ATOM 7237 O OD1 . ASN B . 356 ? 9.103 -10.251 -40.742 0.00 0 B ATOM 7560 C CD1 . ILE B . 400 ? 15.834 -9.409 -44.206 0.00 0 B -ATOM 21047 C CE1 . TYR H . 32 ? 13.988 -9.386 -48.971 0.00 0 H +ATOM 21047 C CE1 . TYR F . 32 ? 13.988 -9.386 -48.971 0.00 0 F ATOM 7551 C CB . SER B . 399 ? 13.399 -3.782 -44.780 0.00 0 B -ATOM 21038 O OG . SER H . 31 ? 15.325 -5.680 -48.513 -1.07 0 H +ATOM 21038 O OG . SER F . 31 ? 15.325 -5.680 -48.513 -1.07 0 F ATOM 5366 N NH1 . ARG B . 117 ? 13.557 -5.487 -40.729 -2.19 0 B ATOM 7235 C CB . ASN B . 356 ? 7.800 -8.404 -39.834 0.00 0 B ATOM 7263 C CB . SER B . 360 ? 11.141 -3.612 -39.367 0.00 0 B ATOM 7236 C CG . ASN B . 356 ? 8.010 -9.664 -40.686 0.00 0 B ATOM 7553 N N . ILE B . 400 ? 15.898 -5.269 -43.802 0.00 0 B -ATOM 21013 O OG1 . THR H . 28 ? 13.458 -3.388 -48.217 0.00 0 H -ATOM 21008 N N . THR H . 28 ? 11.175 -4.594 -50.156 0.00 0 H -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H +ATOM 21013 O OG1 . THR F . 28 ? 13.458 -3.388 -48.217 0.00 0 F +ATOM 21008 N N . THR F . 28 ? 11.175 -4.594 -50.156 0.00 0 F +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F ATOM 7234 O O . ASN B . 356 ? 9.734 -6.265 -38.070 -1.07 0 B ATOM 7264 O OG . SER B . 360 ? 9.861 -3.657 -38.800 0.00 0 B ATOM 7558 C CG1 . ILE B . 400 ? 16.435 -8.204 -43.505 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr index b955d26f..d19279cf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0692 HEADER 6 - Hydrophobicity Score : 14.7500 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 268.8548 +HEADER 9 - Real volume (approximation) : 277.9102 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif index 230df931..d1eb82af 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 122: 6 - Hydrophobicity Score : -25.6667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 5.3333 -9 - Pocket volume (Monte Carlo) : 157.5379 +9 - Pocket volume (Monte Carlo) : 156.9713 10 -Pocket volume (convex hull) : 0.7748 11 - Charge Score : 1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr index d4327cdd..f99f06c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6382 HEADER 6 - Hydrophobicity Score : -25.6667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 5.3333 -HEADER 9 - Real volume (approximation) : 157.5379 +HEADER 9 - Real volume (approximation) : 156.9713 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif index 36996471..629b64d4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 123: 6 - Hydrophobicity Score : 33.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.6667 -9 - Pocket volume (Monte Carlo) : 367.6850 +9 - Pocket volume (Monte Carlo) : 364.4446 10 -Pocket volume (convex hull) : 27.1672 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21174 N N . TRP H . 47 ? 23.873 -20.274 -63.702 0.00 0 H -ATOM 19886 O O . PHE G . 101 ? 26.188 -22.003 -60.476 -6.43 0 G -ATOM 21166 C CA . GLU H . 46 ? 23.051 -21.596 -65.552 0.00 0 H -ATOM 21170 C CG . GLU H . 46 ? 25.280 -21.513 -66.780 0.00 0 H -ATOM 19895 C CA . THR G . 102 ? 25.758 -24.694 -59.994 0.00 0 G -ATOM 19900 C CG2 . THR G . 102 ? 26.890 -26.689 -61.045 0.00 0 G -ATOM 21295 N ND2 . ASN H . 61 ? 28.799 -19.246 -64.990 -2.19 0 H -ATOM 21313 N NZ . LYS H . 63 ? 30.558 -23.878 -66.980 0.00 0 H -ATOM 19899 O OG1 . THR G . 102 ? 28.156 -24.834 -60.223 -5.36 0 G -ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G -ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H -ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G -ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H -ATOM 19133 C CG2 . VAL G . 3 ? 31.749 -30.359 -61.603 0.00 0 G -ATOM 19132 C CG1 . VAL G . 3 ? 29.650 -31.606 -62.134 0.00 0 G -ATOM 21160 O O . LEU H . 45 ? 22.122 -24.178 -65.229 -4.69 0 H -ATOM 19901 N N . PHE G . 103 ? 23.706 -25.594 -60.880 -2.19 0 G -ATOM 19904 O O . PHE G . 103 ? 24.161 -27.782 -62.399 -0.95 0 G -ATOM 19122 O O . ILE G . 2 ? 29.752 -27.348 -59.464 0.00 0 G -ATOM 19114 O O . ASP G . 1 ? 33.092 -27.780 -59.996 -1.48 0 G -ATOM 19128 C CA . VAL G . 3 ? 29.714 -30.047 -60.139 0.00 0 G +ATOM 21174 N N . TRP F . 47 ? 23.873 -20.274 -63.702 0.00 0 F +ATOM 19886 O O . PHE E . 101 ? 26.188 -22.003 -60.476 -6.43 0 E +ATOM 21166 C CA . GLU F . 46 ? 23.051 -21.596 -65.552 0.00 0 F +ATOM 21170 C CG . GLU F . 46 ? 25.280 -21.513 -66.780 0.00 0 F +ATOM 19895 C CA . THR E . 102 ? 25.758 -24.694 -59.994 0.00 0 E +ATOM 19900 C CG2 . THR E . 102 ? 26.890 -26.689 -61.045 0.00 0 E +ATOM 21295 N ND2 . ASN F . 61 ? 28.799 -19.246 -64.990 -2.19 0 F +ATOM 21313 N NZ . LYS F . 63 ? 30.558 -23.878 -66.980 0.00 0 F +ATOM 19899 O OG1 . THR E . 102 ? 28.156 -24.834 -60.223 -5.36 0 E +ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E +ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F +ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E +ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F +ATOM 19133 C CG2 . VAL E . 3 ? 31.749 -30.359 -61.603 0.00 0 E +ATOM 19132 C CG1 . VAL E . 3 ? 29.650 -31.606 -62.134 0.00 0 E +ATOM 21160 O O . LEU F . 45 ? 22.122 -24.178 -65.229 -4.69 0 F +ATOM 19901 N N . PHE E . 103 ? 23.706 -25.594 -60.880 -2.19 0 E +ATOM 19904 O O . PHE E . 103 ? 24.161 -27.782 -62.399 -0.95 0 E +ATOM 19122 O O . ILE E . 2 ? 29.752 -27.348 -59.464 0.00 0 E +ATOM 19114 O O . ASP E . 1 ? 33.092 -27.780 -59.996 -1.48 0 E +ATOM 19128 C CA . VAL E . 3 ? 29.714 -30.047 -60.139 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr index 86c3cf3d..b1039b3d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1684 HEADER 6 - Hydrophobicity Score : 33.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 367.6850 +HEADER 9 - Real volume (approximation) : 364.4446 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif index 93ff964f..b4075861 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 124: 6 - Hydrophobicity Score : 26.3846 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8462 -9 - Pocket volume (Monte Carlo) : 517.4641 +9 - Pocket volume (Monte Carlo) : 505.6645 10 -Pocket volume (convex hull) : 108.2540 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.4000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr index ca2d13a5..ffcaf24b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4141 HEADER 6 - Hydrophobicity Score : 26.3846 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8462 -HEADER 9 - Real volume (approximation) : 517.4641 +HEADER 9 - Real volume (approximation) : 505.6645 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.4000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif index 72cedd44..55f4eb54 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 125: 6 - Hydrophobicity Score : 25.7000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.9000 -9 - Pocket volume (Monte Carlo) : 359.7047 +9 - Pocket volume (Monte Carlo) : 356.9362 10 -Pocket volume (convex hull) : 25.8922 11 - Charge Score : 1 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr index 0421d707..91a1e45f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6543 HEADER 6 - Hydrophobicity Score : 25.7000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.9000 -HEADER 9 - Real volume (approximation) : 359.7047 +HEADER 9 - Real volume (approximation) : 356.9362 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif index 84c95300..19d75280 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 126: 6 - Hydrophobicity Score : 13.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 264.7911 +9 - Pocket volume (Monte Carlo) : 267.1677 10 -Pocket volume (convex hull) : 13.5489 11 - Charge Score : -1 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr index eec3a6fd..6786e245 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1544 HEADER 6 - Hydrophobicity Score : 13.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 264.7911 +HEADER 9 - Real volume (approximation) : 267.1677 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif index b93959f7..1bbf230b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 127: 6 - Hydrophobicity Score : -7.4000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.1000 -9 - Pocket volume (Monte Carlo) : 491.8675 +9 - Pocket volume (Monte Carlo) : 474.6230 10 -Pocket volume (convex hull) : 51.9391 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18743 N NE2 . HIS F . 169 ? -56.352 -70.926 25.084 -5.47 0 F -ATOM 18742 C CE1 . HIS F . 169 ? -56.136 -71.834 26.051 0.00 0 F -ATOM 16841 N ND2 . ASN E . 143 ? -57.095 -74.460 24.075 -2.61 0 E -ATOM 17085 O OD2 . ASP E . 172 ? -54.514 -70.230 20.436 0.00 0 E -ATOM 17097 C CG . LYS E . 174 ? -51.088 -74.026 17.307 0.00 0 E -ATOM 18721 C CB . SER F . 166 ? -47.112 -75.061 24.324 0.00 0 F -ATOM 17099 C CE . LYS E . 174 ? -48.630 -74.357 16.901 0.00 0 E -ATOM 17098 C CD . LYS E . 174 ? -49.779 -73.357 16.913 0.00 0 E -ATOM 18723 N N . GLY F . 167 ? -49.755 -73.956 25.910 -3.28 0 F -ATOM 18727 N N . VAL F . 168 ? -50.792 -71.627 27.171 0.00 0 F -ATOM 18730 O O . VAL F . 168 ? -52.340 -69.624 26.068 0.00 0 F -ATOM 18724 C CA . GLY F . 167 ? -50.763 -74.044 26.966 0.00 0 F -ATOM 17108 O OD2 . ASP E . 175 ? -56.215 -75.381 20.840 0.00 0 E -ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F -ATOM 18740 N ND1 . HIS F . 169 ? -55.757 -71.177 27.163 -3.28 0 F -ATOM 18726 O O . GLY F . 167 ? -50.900 -72.862 29.052 -2.14 0 F -ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F -ATOM 17084 O OD1 . ASP E . 172 ? -54.634 -72.083 19.283 -1.48 0 E -ATOM 18725 C C . GLY F . 167 ? -50.829 -72.786 27.822 0.00 0 F -ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F -ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E -ATOM 17096 C CB . LYS E . 174 ? -52.234 -73.030 17.371 0.00 0 E -ATOM 18713 C C . SER F . 165 ? -46.400 -71.661 25.605 0.00 0 F -ATOM 18717 N N . SER F . 166 ? -46.346 -72.980 25.434 0.00 0 F -ATOM 18716 O OG . SER F . 165 ? -43.359 -71.131 24.714 0.00 0 F -ATOM 17100 N NZ . LYS E . 174 ? -47.317 -73.683 16.709 0.00 0 E -ATOM 18718 C CA . SER F . 166 ? -47.517 -73.735 24.981 0.00 0 F +ATOM 18743 N NE2 . HIS H . 169 ? -56.352 -70.926 25.084 -5.47 0 H +ATOM 18742 C CE1 . HIS H . 169 ? -56.136 -71.834 26.051 0.00 0 H +ATOM 16841 N ND2 . ASN L . 143 ? -57.095 -74.460 24.075 -2.61 0 L +ATOM 17085 O OD2 . ASP L . 172 ? -54.514 -70.230 20.436 0.00 0 L +ATOM 17097 C CG . LYS L . 174 ? -51.088 -74.026 17.307 0.00 0 L +ATOM 18721 C CB . SER H . 166 ? -47.112 -75.061 24.324 0.00 0 H +ATOM 17099 C CE . LYS L . 174 ? -48.630 -74.357 16.901 0.00 0 L +ATOM 17098 C CD . LYS L . 174 ? -49.779 -73.357 16.913 0.00 0 L +ATOM 18723 N N . GLY H . 167 ? -49.755 -73.956 25.910 -3.28 0 H +ATOM 18727 N N . VAL H . 168 ? -50.792 -71.627 27.171 0.00 0 H +ATOM 18730 O O . VAL H . 168 ? -52.340 -69.624 26.068 0.00 0 H +ATOM 18724 C CA . GLY H . 167 ? -50.763 -74.044 26.966 0.00 0 H +ATOM 17108 O OD2 . ASP L . 175 ? -56.215 -75.381 20.840 0.00 0 L +ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H +ATOM 18740 N ND1 . HIS H . 169 ? -55.757 -71.177 27.163 -3.28 0 H +ATOM 18726 O O . GLY H . 167 ? -50.900 -72.862 29.052 -2.14 0 H +ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H +ATOM 17084 O OD1 . ASP L . 172 ? -54.634 -72.083 19.283 -1.48 0 L +ATOM 18725 C C . GLY H . 167 ? -50.829 -72.786 27.822 0.00 0 H +ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H +ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L +ATOM 17096 C CB . LYS L . 174 ? -52.234 -73.030 17.371 0.00 0 L +ATOM 18713 C C . SER H . 165 ? -46.400 -71.661 25.605 0.00 0 H +ATOM 18717 N N . SER H . 166 ? -46.346 -72.980 25.434 0.00 0 H +ATOM 18716 O OG . SER H . 165 ? -43.359 -71.131 24.714 0.00 0 H +ATOM 17100 N NZ . LYS L . 174 ? -47.317 -73.683 16.709 0.00 0 L +ATOM 18718 C CA . SER H . 166 ? -47.517 -73.735 24.981 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr index d7db5c1d..f4e1c34d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2447 HEADER 6 - Hydrophobicity Score : -7.4000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.1000 -HEADER 9 - Real volume (approximation) : 491.8675 +HEADER 9 - Real volume (approximation) : 474.6230 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif index f711f7ae..cae839f4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 128: 6 - Hydrophobicity Score : 25.0000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 433.0090 +9 - Pocket volume (Monte Carlo) : 422.8404 10 -Pocket volume (convex hull) : 45.7449 11 - Charge Score : -1 12 - Local hydrophobic density Score : 20.6087 diff --git a/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr index 587e9fb5..be4f3c08 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1752 HEADER 6 - Hydrophobicity Score : 25.0000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 433.0090 +HEADER 9 - Real volume (approximation) : 422.8404 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 20.6087 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif index 2d96fdb6..95f904bb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 129: 6 - Hydrophobicity Score : -9.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2857 -9 - Pocket volume (Monte Carlo) : 213.8664 +9 - Pocket volume (Monte Carlo) : 214.5620 10 -Pocket volume (convex hull) : 6.5323 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr index d03e7901..905415dc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1051 HEADER 6 - Hydrophobicity Score : -9.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2857 -HEADER 9 - Real volume (approximation) : 213.8664 +HEADER 9 - Real volume (approximation) : 214.5620 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif index 1b920638..7a8b104b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 12: 6 - Hydrophobicity Score : 28.8750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.1250 -9 - Pocket volume (Monte Carlo) : 311.3338 +9 - Pocket volume (Monte Carlo) : 302.7495 10 -Pocket volume (convex hull) : 9.5733 11 - Charge Score : -1 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr index b567022f..ac73acc3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1060 HEADER 6 - Hydrophobicity Score : 28.8750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 311.3338 +HEADER 9 - Real volume (approximation) : 302.7495 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif index 9b02e948..c9478709 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 130: 6 - Hydrophobicity Score : 16.8571 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 358.9691 +9 - Pocket volume (Monte Carlo) : 357.2821 10 -Pocket volume (convex hull) : 23.5281 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr index 22c82260..1f54632b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3034 HEADER 6 - Hydrophobicity Score : 16.8571 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 358.9691 +HEADER 9 - Real volume (approximation) : 357.2821 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif index a2fd40f2..32e30f09 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 131: 6 - Hydrophobicity Score : 3.1250 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 230.1242 +9 - Pocket volume (Monte Carlo) : 232.8021 10 -Pocket volume (convex hull) : 10.0692 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr index b0ead44f..817718bf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1266 HEADER 6 - Hydrophobicity Score : 3.1250 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 230.1242 +HEADER 9 - Real volume (approximation) : 232.8021 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif index 8762ef08..65cf0138 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 132: 6 - Hydrophobicity Score : -35.8333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 205.8570 +9 - Pocket volume (Monte Carlo) : 205.3240 10 -Pocket volume (convex hull) : 3.2669 11 - Charge Score : -2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr index 89b95b63..c3cc2353 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3691 HEADER 6 - Hydrophobicity Score : -35.8333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 205.8570 +HEADER 9 - Real volume (approximation) : 205.3240 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif index fbda6db5..0af3dfcf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 133: 6 - Hydrophobicity Score : 17.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 2.9000 -9 - Pocket volume (Monte Carlo) : 321.7182 +9 - Pocket volume (Monte Carlo) : 323.4054 10 -Pocket volume (convex hull) : 19.0817 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr index d9ae9061..276565f2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0856 HEADER 6 - Hydrophobicity Score : 17.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 2.9000 -HEADER 9 - Real volume (approximation) : 321.7182 +HEADER 9 - Real volume (approximation) : 323.4054 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif index f04358fb..54b1d11b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 134: 6 - Hydrophobicity Score : 32.4545 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0909 -9 - Pocket volume (Monte Carlo) : 373.9048 +9 - Pocket volume (Monte Carlo) : 369.7729 10 -Pocket volume (convex hull) : 35.7624 11 - Charge Score : 2 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr index 903db7bf..32545620 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1862 HEADER 6 - Hydrophobicity Score : 32.4545 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 373.9048 +HEADER 9 - Real volume (approximation) : 369.7729 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif index a0c3de5e..88c38db6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 135: 6 - Hydrophobicity Score : 32.5714 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.7143 -9 - Pocket volume (Monte Carlo) : 325.4151 +9 - Pocket volume (Monte Carlo) : 319.1556 10 -Pocket volume (convex hull) : 8.7353 11 - Charge Score : 1 12 - Local hydrophobic density Score : 8.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17264 N NE2 . HIS E . 194 ? -71.761 -62.833 51.070 -3.28 0 E -ATOM 16988 N NH1 . ARG E . 160 ? -76.793 -64.311 47.371 -3.45 0 E -ATOM 17263 C CE1 . HIS E . 194 ? -72.851 -63.571 51.371 0.00 0 E -ATOM 17221 O OE1 . GLU E . 190 ? -70.895 -60.221 50.609 -2.55 0 E -ATOM 16985 C CD . ARG E . 160 ? -75.776 -62.957 45.044 0.00 0 E -ATOM 16951 C CD1 . ILE E . 155 ? -71.201 -64.291 45.697 0.00 0 E -ATOM 17222 O OE2 . GLU E . 190 ? -72.060 -58.484 51.242 0.00 0 E -ATOM 17006 N ND2 . ASN E . 162 ? -74.477 -56.835 42.905 0.00 0 E -ATOM 17220 C CD . GLU E . 190 ? -70.992 -58.997 50.862 0.00 0 E -ATOM 17219 C CG . GLU E . 190 ? -69.783 -58.082 50.707 0.00 0 E -ATOM 17189 C CD2 . LEU E . 186 ? -68.466 -60.288 45.620 0.00 0 E -ATOM 17003 C CB . ASN E . 162 ? -72.914 -58.154 41.601 0.00 0 E -ATOM 16983 C CB . ARG E . 160 ? -74.321 -63.630 43.090 0.00 0 E -ATOM 17173 C CD1 . LEU E . 184 ? -68.999 -62.114 41.715 0.00 0 E +ATOM 17264 N NE2 . HIS L . 194 ? -71.761 -62.833 51.070 -3.28 0 L +ATOM 16988 N NH1 . ARG L . 160 ? -76.793 -64.311 47.371 -3.45 0 L +ATOM 17263 C CE1 . HIS L . 194 ? -72.851 -63.571 51.371 0.00 0 L +ATOM 17221 O OE1 . GLU L . 190 ? -70.895 -60.221 50.609 -2.55 0 L +ATOM 16985 C CD . ARG L . 160 ? -75.776 -62.957 45.044 0.00 0 L +ATOM 16951 C CD1 . ILE L . 155 ? -71.201 -64.291 45.697 0.00 0 L +ATOM 17222 O OE2 . GLU L . 190 ? -72.060 -58.484 51.242 0.00 0 L +ATOM 17006 N ND2 . ASN L . 162 ? -74.477 -56.835 42.905 0.00 0 L +ATOM 17220 C CD . GLU L . 190 ? -70.992 -58.997 50.862 0.00 0 L +ATOM 17219 C CG . GLU L . 190 ? -69.783 -58.082 50.707 0.00 0 L +ATOM 17189 C CD2 . LEU L . 186 ? -68.466 -60.288 45.620 0.00 0 L +ATOM 17003 C CB . ASN L . 162 ? -72.914 -58.154 41.601 0.00 0 L +ATOM 16983 C CB . ARG L . 160 ? -74.321 -63.630 43.090 0.00 0 L +ATOM 17173 C CD1 . LEU L . 184 ? -68.999 -62.114 41.715 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr index fddf2a55..600e5f7b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1365 HEADER 6 - Hydrophobicity Score : 32.5714 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.7143 -HEADER 9 - Real volume (approximation) : 325.4151 +HEADER 9 - Real volume (approximation) : 319.1556 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif index bdb68709..39739726 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 136: 6 - Hydrophobicity Score : -5.7273 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.0909 -9 - Pocket volume (Monte Carlo) : 204.0291 +9 - Pocket volume (Monte Carlo) : 204.6818 10 -Pocket volume (convex hull) : 13.8129 11 - Charge Score : -1 12 - Local hydrophobic density Score : 20.0000 @@ -46,21 +46,21 @@ ATOM 13540 C CB . SER D . 158 ? -63.690 -44.609 -13.823 0.00 0 ATOM 13226 O OD1 . ASP D . 120 ? -60.527 -42.681 -14.100 -1.07 0 D ATOM 13229 C CA . TYR D . 121 ? -59.664 -40.582 -17.716 0.00 0 D ATOM 12930 C CB . LYS D . 85 ? -67.877 -40.258 -10.132 0.00 0 D -ATOM 15998 N ND2 . ASN E . 33 ? -68.546 -42.836 -12.747 -3.28 0 E +ATOM 15998 N ND2 . ASN L . 33 ? -68.546 -42.836 -12.747 -3.28 0 L ATOM 12928 C C . LYS D . 85 ? -67.330 -38.230 -11.540 0.00 0 D ATOM 13223 O O . ASP D . 120 ? -60.258 -38.848 -15.616 -3.21 0 D -ATOM 16029 O OH . TYR E . 37 ? -67.057 -43.917 -10.638 0.00 0 E +ATOM 16029 O OH . TYR L . 37 ? -67.057 -43.917 -10.638 0.00 0 L ATOM 12957 C CG . PRO D . 88 ? -65.058 -39.142 -19.081 0.00 0 D ATOM 13245 C CG . PRO D . 122 ? -62.964 -41.802 -20.306 0.00 0 D ATOM 12938 O O . LEU D . 86 ? -65.689 -37.906 -14.766 -2.55 0 D ATOM 13240 N N . PRO D . 122 ? -60.905 -42.046 -19.257 0.00 0 D -ATOM 15996 C CG . ASN E . 33 ? -69.207 -43.661 -13.545 0.00 0 E -ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E +ATOM 15996 C CG . ASN L . 33 ? -69.207 -43.661 -13.545 0.00 0 L +ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L ATOM 13539 O O . SER D . 158 ? -64.746 -46.785 -15.573 -3.62 0 D -ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E +ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L ATOM 13546 C CB . ASP D . 159 ? -64.176 -45.649 -18.754 0.00 0 D ATOM 13542 N N . ASP D . 159 ? -62.902 -46.247 -16.755 0.00 0 D ATOM 13549 O OD2 . ASP D . 159 ? -66.198 -45.451 -19.957 -4.02 0 D ATOM 12958 C CD . PRO D . 88 ? -66.255 -38.588 -18.378 0.00 0 D -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr index bb6eb728..d3a7c998 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1306 HEADER 6 - Hydrophobicity Score : -5.7273 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 204.0291 +HEADER 9 - Real volume (approximation) : 204.6818 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 20.0000 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif index b91b910b..268ba6f9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 137: 6 - Hydrophobicity Score : 21.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2000 -9 - Pocket volume (Monte Carlo) : 201.9263 +9 - Pocket volume (Monte Carlo) : 193.2997 10 -Pocket volume (convex hull) : 7.4799 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18948 N N . THR F . 197 ? -40.168 -75.075 39.493 -1.51 0 F -ATOM 18929 O O . PRO F . 194 ? -42.717 -77.816 43.261 -0.14 0 F -ATOM 18936 O O . SER F . 195 ? -39.823 -78.531 41.971 -2.28 0 F -ATOM 18953 O OG1 . THR F . 197 ? -38.459 -73.393 40.750 -0.81 0 F -ATOM 19075 C CD . LYS F . 214 ? -41.436 -70.328 44.271 0.00 0 F -ATOM 19099 C CD . PRO F . 217 ? -46.779 -75.085 46.082 0.00 0 F -ATOM 19077 N NZ . LYS F . 214 ? -40.819 -70.204 46.701 0.00 0 F -ATOM 18949 C CA . THR F . 197 ? -40.650 -73.716 39.733 0.00 0 F -ATOM 18954 C CG2 . THR F . 197 ? -39.969 -71.509 40.740 0.00 0 F -ATOM 19091 C CG1 . VAL F . 216 ? -45.939 -72.461 48.031 0.00 0 F -ATOM 19074 C CG . LYS F . 214 ? -42.470 -69.944 43.219 0.00 0 F -ATOM 19076 C CE . LYS F . 214 ? -41.819 -69.830 45.661 0.00 0 F -ATOM 19081 O O . ILE F . 215 ? -46.638 -72.447 42.892 -1.07 0 F -ATOM 18955 N N . VAL F . 198 ? -42.744 -72.859 38.840 0.00 0 F -ATOM 18930 C CB . PRO F . 194 ? -45.501 -77.722 43.805 0.00 0 F -ATOM 18920 N NE1 . TRP F . 193 ? -46.643 -74.896 41.371 0.00 0 F -ATOM 18942 O O . GLU F . 196 ? -42.182 -76.064 39.750 -2.14 0 F -ATOM 19087 C CA . VAL F . 216 ? -46.846 -72.114 45.684 0.00 0 F +ATOM 18948 N N . THR H . 197 ? -40.168 -75.075 39.493 -1.51 0 H +ATOM 18929 O O . PRO H . 194 ? -42.717 -77.816 43.261 -0.14 0 H +ATOM 18936 O O . SER H . 195 ? -39.823 -78.531 41.971 -2.28 0 H +ATOM 18953 O OG1 . THR H . 197 ? -38.459 -73.393 40.750 -0.81 0 H +ATOM 19075 C CD . LYS H . 214 ? -41.436 -70.328 44.271 0.00 0 H +ATOM 19099 C CD . PRO H . 217 ? -46.779 -75.085 46.082 0.00 0 H +ATOM 19077 N NZ . LYS H . 214 ? -40.819 -70.204 46.701 0.00 0 H +ATOM 18949 C CA . THR H . 197 ? -40.650 -73.716 39.733 0.00 0 H +ATOM 18954 C CG2 . THR H . 197 ? -39.969 -71.509 40.740 0.00 0 H +ATOM 19091 C CG1 . VAL H . 216 ? -45.939 -72.461 48.031 0.00 0 H +ATOM 19074 C CG . LYS H . 214 ? -42.470 -69.944 43.219 0.00 0 H +ATOM 19076 C CE . LYS H . 214 ? -41.819 -69.830 45.661 0.00 0 H +ATOM 19081 O O . ILE H . 215 ? -46.638 -72.447 42.892 -1.07 0 H +ATOM 18955 N N . VAL H . 198 ? -42.744 -72.859 38.840 0.00 0 H +ATOM 18930 C CB . PRO H . 194 ? -45.501 -77.722 43.805 0.00 0 H +ATOM 18920 N NE1 . TRP H . 193 ? -46.643 -74.896 41.371 0.00 0 H +ATOM 18942 O O . GLU H . 196 ? -42.182 -76.064 39.750 -2.14 0 H +ATOM 19087 C CA . VAL H . 216 ? -46.846 -72.114 45.684 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr index e93b36cb..2aee64a5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3355 HEADER 6 - Hydrophobicity Score : 21.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2000 -HEADER 9 - Real volume (approximation) : 201.9263 +HEADER 9 - Real volume (approximation) : 193.2997 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif index e2922f0f..bdeac67c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 138: 6 - Hydrophobicity Score : 9.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 192.9514 +9 - Pocket volume (Monte Carlo) : 190.7603 10 -Pocket volume (convex hull) : 1.7771 11 - Charge Score : -1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr index 26877cdd..11d62644 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1501 HEADER 6 - Hydrophobicity Score : 9.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 192.9514 +HEADER 9 - Real volume (approximation) : 190.7603 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif index 399b5fe6..e0c07dce 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 139: 6 - Hydrophobicity Score : 18.8333 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 192.1752 +9 - Pocket volume (Monte Carlo) : 195.8279 10 -Pocket volume (convex hull) : 4.0623 11 - Charge Score : 2 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr index 5dd2eea6..ea70ea70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3014 HEADER 6 - Hydrophobicity Score : 18.8333 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 192.1752 +HEADER 9 - Real volume (approximation) : 195.8279 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif index fc9d786a..58e34715 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 13: 6 - Hydrophobicity Score : 36.1000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 130.3672 +9 - Pocket volume (Monte Carlo) : 129.9581 10 -Pocket volume (convex hull) : 5.2242 11 - Charge Score : 0 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr index c67020b7..51907b52 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1130 HEADER 6 - Hydrophobicity Score : 36.1000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 130.3672 +HEADER 9 - Real volume (approximation) : 129.9581 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif index bd5a5ad0..0d15abaf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 140: 6 - Hydrophobicity Score : -21.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5714 -9 - Pocket volume (Monte Carlo) : 302.2091 +9 - Pocket volume (Monte Carlo) : 305.9485 10 -Pocket volume (convex hull) : 7.3524 11 - Charge Score : -4 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr index 8f797a69..1d2822e7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4193 HEADER 6 - Hydrophobicity Score : -21.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5714 -HEADER 9 - Real volume (approximation) : 302.2091 +HEADER 9 - Real volume (approximation) : 305.9485 HEADER 10 - Charge Score : -4 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif index 718c9de8..03f3a3c2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 141: 6 - Hydrophobicity Score : 28.4286 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 283.2307 +9 - Pocket volume (Monte Carlo) : 277.2568 10 -Pocket volume (convex hull) : 8.1232 11 - Charge Score : 0 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr index 28746ec6..19e67ad2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.7263 HEADER 6 - Hydrophobicity Score : 28.4286 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 283.2307 +HEADER 9 - Real volume (approximation) : 277.2568 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif index f0d02b05..4221ab1c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 142: 6 - Hydrophobicity Score : -10.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.8750 -9 - Pocket volume (Monte Carlo) : 361.5115 +9 - Pocket volume (Monte Carlo) : 362.9332 10 -Pocket volume (convex hull) : 14.5803 11 - Charge Score : 0 12 - Local hydrophobic density Score : 4.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21310 C CG . LYS H . 63 ? 32.093 -20.458 -67.810 0.00 0 H -ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H -ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H -ATOM 21300 C CB . GLU H . 62 ? 35.029 -16.849 -64.345 0.00 0 H -ATOM 21305 N N . LYS H . 63 ? 32.819 -17.607 -66.570 0.00 0 H -ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G -ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G -ATOM 21296 N N . GLU H . 62 ? 32.577 -16.600 -63.906 -1.09 0 H -ATOM 19882 C CD . PRO G . 100 ? 31.813 -20.996 -59.780 0.00 0 G -ATOM 21303 O OE1 . GLU H . 62 ? 37.911 -17.118 -63.462 0.00 0 H -ATOM 21301 C CG . GLU H . 62 ? 35.800 -15.982 -63.363 0.00 0 H -ATOM 19867 O O . TYR G . 99 ? 32.822 -20.131 -57.288 0.00 0 G -ATOM 19868 C CB . TYR G . 99 ? 31.282 -17.657 -56.518 0.00 0 G -ATOM 21279 O O . TYR H . 60 ? 31.386 -14.863 -61.004 0.00 0 H -ATOM 19866 C C . TYR G . 99 ? 31.650 -19.868 -57.580 0.00 0 G -ATOM 21332 C CE . LYS H . 65 ? 35.056 -12.403 -62.952 0.00 0 H -ATOM 21333 N NZ . LYS H . 65 ? 36.024 -11.698 -62.072 -0.59 0 H -ATOM 19876 N N . PRO G . 100 ? 31.100 -20.212 -58.755 0.00 0 G +ATOM 21310 C CG . LYS F . 63 ? 32.093 -20.458 -67.810 0.00 0 F +ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F +ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F +ATOM 21300 C CB . GLU F . 62 ? 35.029 -16.849 -64.345 0.00 0 F +ATOM 21305 N N . LYS F . 63 ? 32.819 -17.607 -66.570 0.00 0 F +ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E +ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E +ATOM 21296 N N . GLU F . 62 ? 32.577 -16.600 -63.906 -1.09 0 F +ATOM 19882 C CD . PRO E . 100 ? 31.813 -20.996 -59.780 0.00 0 E +ATOM 21303 O OE1 . GLU F . 62 ? 37.911 -17.118 -63.462 0.00 0 F +ATOM 21301 C CG . GLU F . 62 ? 35.800 -15.982 -63.363 0.00 0 F +ATOM 19867 O O . TYR E . 99 ? 32.822 -20.131 -57.288 0.00 0 E +ATOM 19868 C CB . TYR E . 99 ? 31.282 -17.657 -56.518 0.00 0 E +ATOM 21279 O O . TYR F . 60 ? 31.386 -14.863 -61.004 0.00 0 F +ATOM 19866 C C . TYR E . 99 ? 31.650 -19.868 -57.580 0.00 0 E +ATOM 21332 C CE . LYS F . 65 ? 35.056 -12.403 -62.952 0.00 0 F +ATOM 21333 N NZ . LYS F . 65 ? 36.024 -11.698 -62.072 -0.59 0 F +ATOM 19876 N N . PRO E . 100 ? 31.100 -20.212 -58.755 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr index bce185d7..d53cdae0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2229 HEADER 6 - Hydrophobicity Score : -10.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.8750 -HEADER 9 - Real volume (approximation) : 361.5115 +HEADER 9 - Real volume (approximation) : 362.9332 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif index f86ef429..dbd7a967 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 143: 6 - Hydrophobicity Score : 17.4000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.2000 -9 - Pocket volume (Monte Carlo) : 304.3489 +9 - Pocket volume (Monte Carlo) : 314.3203 10 -Pocket volume (convex hull) : 4.2860 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17483 C CD2 . HIS F . 3 ? -44.249 -46.239 6.799 0.00 0 F -ATOM 17638 O OG1 . THR F . 25 ? -43.236 -43.388 3.715 -2.55 0 F -ATOM 17468 N NE2 . GLN F . 1 ? -39.478 -50.338 1.523 0.00 0 F -ATOM 17480 C CB . HIS F . 3 ? -44.931 -46.246 4.241 0.00 0 F -ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F -ATOM 17465 C CG . GLN F . 1 ? -41.325 -49.434 0.223 0.00 0 F -ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F -ATOM 17481 C CG . HIS F . 3 ? -44.931 -46.716 5.681 0.00 0 F -ATOM 17463 O O . GLN F . 1 ? -43.550 -46.541 0.428 -3.21 0 F -ATOM 17464 C CB . GLN F . 1 ? -41.649 -48.246 -0.663 0.00 0 F -ATOM 17466 C CD . GLN F . 1 ? -39.829 -49.599 0.469 0.00 0 F -ATOM 17641 C CA . GLY F . 26 ? -43.317 -43.208 -1.120 0.00 0 F -ATOM 17637 C CB . THR F . 25 ? -42.836 -42.180 3.046 0.00 0 F -ATOM 17640 N N . GLY F . 26 ? -43.378 -42.288 0.007 0.00 0 F -ATOM 17467 O OE1 . GLN F . 1 ? -38.998 -49.080 -0.285 -0.14 0 F +ATOM 17483 C CD2 . HIS H . 3 ? -44.249 -46.239 6.799 0.00 0 H +ATOM 17638 O OG1 . THR H . 25 ? -43.236 -43.388 3.715 -2.55 0 H +ATOM 17468 N NE2 . GLN H . 1 ? -39.478 -50.338 1.523 0.00 0 H +ATOM 17480 C CB . HIS H . 3 ? -44.931 -46.246 4.241 0.00 0 H +ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H +ATOM 17465 C CG . GLN H . 1 ? -41.325 -49.434 0.223 0.00 0 H +ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H +ATOM 17481 C CG . HIS H . 3 ? -44.931 -46.716 5.681 0.00 0 H +ATOM 17463 O O . GLN H . 1 ? -43.550 -46.541 0.428 -3.21 0 H +ATOM 17464 C CB . GLN H . 1 ? -41.649 -48.246 -0.663 0.00 0 H +ATOM 17466 C CD . GLN H . 1 ? -39.829 -49.599 0.469 0.00 0 H +ATOM 17641 C CA . GLY H . 26 ? -43.317 -43.208 -1.120 0.00 0 H +ATOM 17637 C CB . THR H . 25 ? -42.836 -42.180 3.046 0.00 0 H +ATOM 17640 N N . GLY H . 26 ? -43.378 -42.288 0.007 0.00 0 H +ATOM 17467 O OE1 . GLN H . 1 ? -38.998 -49.080 -0.285 -0.14 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr index 6c0d5bf9..fa74de70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763 HEADER 6 - Hydrophobicity Score : 17.4000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.2000 -HEADER 9 - Real volume (approximation) : 304.3489 +HEADER 9 - Real volume (approximation) : 314.3203 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif index 055d0405..182d0c85 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 144: 6 - Hydrophobicity Score : 24.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 144.3932 +9 - Pocket volume (Monte Carlo) : 148.0516 10 -Pocket volume (convex hull) : 1.9472 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20443 O OG . SER G . 173 ? -1.537 -31.215 -69.488 0.00 0 G -ATOM 20442 C CB . SER G . 173 ? -2.526 -32.103 -69.966 0.00 0 G -ATOM 20441 O O . SER G . 173 ? -3.153 -35.188 -68.752 -5.09 0 G -ATOM 19758 C CB . ALA G . 85 ? -1.498 -34.353 -63.522 0.00 0 G -ATOM 20439 C CA . SER G . 173 ? -1.988 -33.533 -70.038 0.00 0 G -ATOM 19757 O O . ALA G . 85 ? 1.156 -32.584 -63.451 -4.69 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 20433 O O . ASP G . 172 ? -0.712 -35.903 -70.883 0.00 0 G -ATOM 20429 N NE2 . GLN G . 171 ? 3.756 -37.081 -68.324 -2.19 0 G -ATOM 19964 C CD1 . LEU G . 111 ? 0.530 -37.895 -65.140 0.00 0 G -ATOM 19778 C CG2 . VAL G . 88 ? 3.232 -34.785 -64.555 0.00 0 G -ATOM 19776 C CB . VAL G . 88 ? 4.118 -33.599 -64.895 0.00 0 G +ATOM 20443 O OG . SER E . 173 ? -1.537 -31.215 -69.488 0.00 0 E +ATOM 20442 C CB . SER E . 173 ? -2.526 -32.103 -69.966 0.00 0 E +ATOM 20441 O O . SER E . 173 ? -3.153 -35.188 -68.752 -5.09 0 E +ATOM 19758 C CB . ALA E . 85 ? -1.498 -34.353 -63.522 0.00 0 E +ATOM 20439 C CA . SER E . 173 ? -1.988 -33.533 -70.038 0.00 0 E +ATOM 19757 O O . ALA E . 85 ? 1.156 -32.584 -63.451 -4.69 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 20433 O O . ASP E . 172 ? -0.712 -35.903 -70.883 0.00 0 E +ATOM 20429 N NE2 . GLN E . 171 ? 3.756 -37.081 -68.324 -2.19 0 E +ATOM 19964 C CD1 . LEU E . 111 ? 0.530 -37.895 -65.140 0.00 0 E +ATOM 19778 C CG2 . VAL E . 88 ? 3.232 -34.785 -64.555 0.00 0 E +ATOM 19776 C CB . VAL E . 88 ? 4.118 -33.599 -64.895 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr index 612f12e2..24f249f6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2209 HEADER 6 - Hydrophobicity Score : 24.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 144.3932 +HEADER 9 - Real volume (approximation) : 148.0516 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif index 7dafeb83..3a3df441 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 145: 6 - Hydrophobicity Score : -9.1000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 422.4890 +9 - Pocket volume (Monte Carlo) : 415.9643 10 -Pocket volume (convex hull) : 42.0018 11 - Charge Score : 3 12 - Local hydrophobic density Score : 5.0000 @@ -39,30 +39,30 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18451 C CG . PRO F . 128 ? -50.187 -65.996 44.327 0.00 0 F -ATOM 19090 C CB . VAL F . 216 ? -46.563 -71.464 47.063 0.00 0 F -ATOM 19092 C CG2 . VAL F . 216 ? -45.656 -70.249 46.913 0.00 0 F -ATOM 16728 O OG . SER E . 127 ? -51.272 -64.834 51.262 0.00 0 E -ATOM 16737 O OE2 . GLU E . 128 ? -48.769 -61.241 46.037 -2.14 0 E -ATOM 19066 C CD . LYS F . 213 ? -46.412 -62.865 43.818 0.00 0 F -ATOM 19068 N NZ . LYS F . 213 ? -45.856 -61.269 45.685 -0.17 0 F -ATOM 16733 C CB . GLU E . 128 ? -50.560 -61.409 48.112 0.00 0 E -ATOM 19103 O O . ARG F . 218 ? -51.945 -72.162 48.648 -5.76 0 F -ATOM 16713 O O . PRO E . 125 ? -56.861 -66.740 47.566 0.00 0 E -ATOM 16718 C CA . SER E . 126 ? -54.621 -65.185 47.181 0.00 0 E -ATOM 18464 O O . ALA F . 130 ? -55.043 -71.900 43.911 -5.36 0 F -ATOM 18449 O O . PRO F . 128 ? -53.069 -66.452 43.062 0.00 0 F -ATOM 18465 C CB . ALA F . 130 ? -51.885 -71.978 43.508 0.00 0 F -ATOM 16706 O O . PRO E . 124 ? -57.617 -67.583 44.810 0.00 0 E -ATOM 16729 N N . GLU E . 128 ? -52.105 -62.674 49.567 -1.09 0 E -ATOM 18461 N N . ALA F . 130 ? -53.348 -70.388 42.378 -2.19 0 F -ATOM 19086 N N . VAL F . 216 ? -46.994 -71.083 44.659 -1.09 0 F -ATOM 19072 O O . LYS F . 214 ? -45.685 -67.994 43.741 -6.17 0 F -ATOM 16723 N N . SER E . 127 ? -53.694 -64.894 49.403 -1.93 0 E -ATOM 16727 C CB . SER E . 127 ? -52.625 -65.056 51.612 0.00 0 E -ATOM 16721 C CB . SER E . 126 ? -53.507 -64.640 46.290 0.00 0 E -ATOM 16708 C CG . PRO E . 124 ? -58.197 -70.602 45.968 0.00 0 E -ATOM 19102 C C . ARG F . 218 ? -52.682 -73.016 48.160 0.00 0 F -ATOM 19089 O O . VAL F . 216 ? -49.214 -72.429 45.506 -1.07 0 F -ATOM 18450 C CB . PRO F . 128 ? -49.992 -66.695 43.032 0.00 0 F +ATOM 18451 C CG . PRO H . 128 ? -50.187 -65.996 44.327 0.00 0 H +ATOM 19090 C CB . VAL H . 216 ? -46.563 -71.464 47.063 0.00 0 H +ATOM 19092 C CG2 . VAL H . 216 ? -45.656 -70.249 46.913 0.00 0 H +ATOM 16728 O OG . SER L . 127 ? -51.272 -64.834 51.262 0.00 0 L +ATOM 16737 O OE2 . GLU L . 128 ? -48.769 -61.241 46.037 -2.14 0 L +ATOM 19066 C CD . LYS H . 213 ? -46.412 -62.865 43.818 0.00 0 H +ATOM 19068 N NZ . LYS H . 213 ? -45.856 -61.269 45.685 -0.17 0 H +ATOM 16733 C CB . GLU L . 128 ? -50.560 -61.409 48.112 0.00 0 L +ATOM 19103 O O . ARG H . 218 ? -51.945 -72.162 48.648 -5.76 0 H +ATOM 16713 O O . PRO L . 125 ? -56.861 -66.740 47.566 0.00 0 L +ATOM 16718 C CA . SER L . 126 ? -54.621 -65.185 47.181 0.00 0 L +ATOM 18464 O O . ALA H . 130 ? -55.043 -71.900 43.911 -5.36 0 H +ATOM 18449 O O . PRO H . 128 ? -53.069 -66.452 43.062 0.00 0 H +ATOM 18465 C CB . ALA H . 130 ? -51.885 -71.978 43.508 0.00 0 H +ATOM 16706 O O . PRO L . 124 ? -57.617 -67.583 44.810 0.00 0 L +ATOM 16729 N N . GLU L . 128 ? -52.105 -62.674 49.567 -1.09 0 L +ATOM 18461 N N . ALA H . 130 ? -53.348 -70.388 42.378 -2.19 0 H +ATOM 19086 N N . VAL H . 216 ? -46.994 -71.083 44.659 -1.09 0 H +ATOM 19072 O O . LYS H . 214 ? -45.685 -67.994 43.741 -6.17 0 H +ATOM 16723 N N . SER L . 127 ? -53.694 -64.894 49.403 -1.93 0 L +ATOM 16727 C CB . SER L . 127 ? -52.625 -65.056 51.612 0.00 0 L +ATOM 16721 C CB . SER L . 126 ? -53.507 -64.640 46.290 0.00 0 L +ATOM 16708 C CG . PRO L . 124 ? -58.197 -70.602 45.968 0.00 0 L +ATOM 19102 C C . ARG H . 218 ? -52.682 -73.016 48.160 0.00 0 H +ATOM 19089 O O . VAL H . 216 ? -49.214 -72.429 45.506 -1.07 0 H +ATOM 18450 C CB . PRO H . 128 ? -49.992 -66.695 43.032 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr index 15a8d615..2d5cc688 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2156 HEADER 6 - Hydrophobicity Score : -9.1000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 422.4890 +HEADER 9 - Real volume (approximation) : 415.9643 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif index 16d9635e..3ec9d3b7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 146: 6 - Hydrophobicity Score : -1.9000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 385.4072 +9 - Pocket volume (Monte Carlo) : 389.3343 10 -Pocket volume (convex hull) : 26.6326 11 - Charge Score : 3 12 - Local hydrophobic density Score : 3.0000 @@ -39,7 +39,7 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19336 N NE2 . HIS G . 31 ? 29.912 -21.214 -44.320 0.00 0 G +ATOM 19336 N NE2 . HIS E . 31 ? 29.912 -21.214 -44.320 0.00 0 E ATOM 5084 C CG . GLU B . 84 ? 30.958 -14.491 -46.015 0.00 0 B ATOM 5080 C CA . GLU B . 84 ? 29.395 -15.811 -47.524 0.00 0 B ATOM 5088 N N . LYS B . 85 ? 28.419 -16.904 -45.594 0.00 0 B @@ -59,6 +59,6 @@ ATOM 5098 C CA . LEU B . 86 ? 28.479 -14.687 -41.853 0.00 0 ATOM 5136 O OD1 . ASP B . 90 ? 32.699 -14.301 -38.071 -4.02 0 B ATOM 5134 C CB . ASP B . 90 ? 31.797 -12.106 -38.268 0.00 0 B ATOM 5133 O O . ASP B . 90 ? 30.930 -9.152 -37.571 0.00 0 B -ATOM 19335 C CE1 . HIS G . 31 ? 29.810 -21.336 -42.990 0.00 0 G +ATOM 19335 C CE1 . HIS E . 31 ? 29.810 -21.336 -42.990 0.00 0 E ATOM 5135 C CG . ASP B . 90 ? 32.945 -13.072 -38.032 0.00 0 B # diff --git a/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr index d6b13b4b..92b1d802 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2296 HEADER 6 - Hydrophobicity Score : -1.9000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 385.4072 +HEADER 9 - Real volume (approximation) : 389.3343 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif index a53af448..50315fec 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 147: 6 - Hydrophobicity Score : 23.8889 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.4444 -9 - Pocket volume (Monte Carlo) : 147.6116 +9 - Pocket volume (Monte Carlo) : 144.5232 10 -Pocket volume (convex hull) : 2.6036 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22281 O O . PRO H . 194 ? -16.623 -32.934 -97.977 -0.14 0 H -ATOM 22443 C CG1 . VAL H . 216 ? -10.521 -30.483-102.496 0.00 0 H -ATOM 22428 C CE . LYS H . 214 ? -12.476 -25.865 -99.885 0.00 0 H -ATOM 22282 C CB . PRO H . 194 ? -14.231 -34.293 -98.667 0.00 0 H -ATOM 22272 N NE1 . TRP H . 193 ? -11.254 -32.785 -96.083 0.00 0 H -ATOM 22451 C CD . PRO H . 217 ? -10.809 -33.292-100.610 0.00 0 H -ATOM 22433 O O . ILE H . 215 ? -9.522 -30.825 -97.470 -1.07 0 H -ATOM 22427 C CD . LYS H . 214 ? -12.595 -25.898 -98.371 0.00 0 H -ATOM 22305 O OG1 . THR H . 197 ? -16.367 -27.298 -96.176 -0.14 0 H -ATOM 22307 N N . VAL H . 198 ? -12.987 -28.967 -93.540 -1.09 0 H -ATOM 22301 C CA . THR H . 197 ? -15.188 -28.570 -94.478 0.00 0 H -ATOM 22426 C CG . LYS H . 214 ? -11.306 -26.359 -97.705 0.00 0 H -ATOM 22294 O O . GLU H . 196 ? -15.770 -31.199 -95.257 -1.07 0 H -ATOM 22439 C CA . VAL H . 216 ? -9.272 -30.774-100.320 0.00 0 H -ATOM 22444 C CG2 . VAL H . 216 ? -9.508 -28.496-101.375 0.00 0 H +ATOM 22281 O O . PRO F . 194 ? -16.623 -32.934 -97.977 -0.14 0 F +ATOM 22443 C CG1 . VAL F . 216 ? -10.521 -30.483-102.496 0.00 0 F +ATOM 22428 C CE . LYS F . 214 ? -12.476 -25.865 -99.885 0.00 0 F +ATOM 22282 C CB . PRO F . 194 ? -14.231 -34.293 -98.667 0.00 0 F +ATOM 22272 N NE1 . TRP F . 193 ? -11.254 -32.785 -96.083 0.00 0 F +ATOM 22451 C CD . PRO F . 217 ? -10.809 -33.292-100.610 0.00 0 F +ATOM 22433 O O . ILE F . 215 ? -9.522 -30.825 -97.470 -1.07 0 F +ATOM 22427 C CD . LYS F . 214 ? -12.595 -25.898 -98.371 0.00 0 F +ATOM 22305 O OG1 . THR F . 197 ? -16.367 -27.298 -96.176 -0.14 0 F +ATOM 22307 N N . VAL F . 198 ? -12.987 -28.967 -93.540 -1.09 0 F +ATOM 22301 C CA . THR F . 197 ? -15.188 -28.570 -94.478 0.00 0 F +ATOM 22426 C CG . LYS F . 214 ? -11.306 -26.359 -97.705 0.00 0 F +ATOM 22294 O O . GLU F . 196 ? -15.770 -31.199 -95.257 -1.07 0 F +ATOM 22439 C CA . VAL F . 216 ? -9.272 -30.774-100.320 0.00 0 F +ATOM 22444 C CG2 . VAL F . 216 ? -9.508 -28.496-101.375 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr index 26de2fca..213a5f5c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3526 HEADER 6 - Hydrophobicity Score : 23.8889 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.4444 -HEADER 9 - Real volume (approximation) : 147.6116 +HEADER 9 - Real volume (approximation) : 144.5232 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif index 858fd032..dcba8a65 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 148: 6 - Hydrophobicity Score : -7.7692 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.3846 -9 - Pocket volume (Monte Carlo) : 553.0510 +9 - Pocket volume (Monte Carlo) : 557.8340 10 -Pocket volume (convex hull) : 72.2046 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.5714 diff --git a/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr index 3bd824ff..8a78cda6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3409 HEADER 6 - Hydrophobicity Score : -7.7692 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.3846 -HEADER 9 - Real volume (approximation) : 553.0510 +HEADER 9 - Real volume (approximation) : 557.8340 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.5714 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif index 17a21732..37615392 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 149: 6 - Hydrophobicity Score : 12.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.1250 -9 - Pocket volume (Monte Carlo) : 339.6976 +9 - Pocket volume (Monte Carlo) : 344.2270 10 -Pocket volume (convex hull) : 23.8014 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr index 9d8d7941..3b8f132a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4493 HEADER 6 - Hydrophobicity Score : 12.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 339.6976 +HEADER 9 - Real volume (approximation) : 344.2270 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif index 4c6d1169..54534289 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 14: 6 - Hydrophobicity Score : 17.0833 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.9167 -9 - Pocket volume (Monte Carlo) : 321.5207 +9 - Pocket volume (Monte Carlo) : 313.6556 10 -Pocket volume (convex hull) : 23.0011 11 - Charge Score : -1 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr index d1c81f56..fe354d88 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1924 HEADER 6 - Hydrophobicity Score : 17.0833 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.9167 -HEADER 9 - Real volume (approximation) : 321.5207 +HEADER 9 - Real volume (approximation) : 313.6556 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif index 6f15d104..4ac0974d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 150: 6 - Hydrophobicity Score : 34.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 200.1461 +9 - Pocket volume (Monte Carlo) : 203.5002 10 -Pocket volume (convex hull) : 3.7163 11 - Charge Score : 2 12 - Local hydrophobic density Score : 2.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21734 O O . ALA H . 119 ? 15.546 -11.927 -88.852 -3.62 0 H -ATOM 20892 C CB . LEU H . 11 ? 13.920 -10.346 -82.428 0.00 0 H -ATOM 20891 O O . LEU H . 11 ? 16.072 -8.341 -82.218 0.00 0 H -ATOM 20911 C CE . LYS H . 13 ? 18.575 -7.834 -88.208 0.00 0 H -ATOM 21722 O O . SER H . 117 ? 18.677 -12.253 -86.591 -3.21 0 H -ATOM 21963 C CE1 . PHE H . 151 ? 13.608 -13.352 -86.297 0.00 0 H -ATOM 21745 N N . THR H . 121 ? 12.044 -10.466 -90.515 -1.09 0 H -ATOM 21750 O OG1 . THR H . 121 ? 10.027 -9.231 -88.828 -2.95 0 H -ATOM 20912 N NZ . LYS H . 13 ? 18.160 -8.246 -89.576 -1.01 0 H -ATOM 20894 C CD1 . LEU H . 11 ? 11.394 -10.381 -82.846 0.00 0 H -ATOM 20890 C C . LEU H . 11 ? 16.221 -9.504 -81.844 0.00 0 H -ATOM 20898 C C . MET H . 12 ? 19.532 -10.053 -83.181 0.00 0 H -ATOM 20909 C CG . LYS H . 13 ? 20.182 -8.264 -86.353 0.00 0 H -ATOM 21737 C CA . LYS H . 120 ? 14.417 -10.623 -91.055 0.00 0 H -ATOM 20899 O O . MET H . 12 ? 19.323 -11.199 -83.560 -1.07 0 H +ATOM 21734 O O . ALA F . 119 ? 15.546 -11.927 -88.852 -3.62 0 F +ATOM 20892 C CB . LEU F . 11 ? 13.920 -10.346 -82.428 0.00 0 F +ATOM 20891 O O . LEU F . 11 ? 16.072 -8.341 -82.218 0.00 0 F +ATOM 20911 C CE . LYS F . 13 ? 18.575 -7.834 -88.208 0.00 0 F +ATOM 21722 O O . SER F . 117 ? 18.677 -12.253 -86.591 -3.21 0 F +ATOM 21963 C CE1 . PHE F . 151 ? 13.608 -13.352 -86.297 0.00 0 F +ATOM 21745 N N . THR F . 121 ? 12.044 -10.466 -90.515 -1.09 0 F +ATOM 21750 O OG1 . THR F . 121 ? 10.027 -9.231 -88.828 -2.95 0 F +ATOM 20912 N NZ . LYS F . 13 ? 18.160 -8.246 -89.576 -1.01 0 F +ATOM 20894 C CD1 . LEU F . 11 ? 11.394 -10.381 -82.846 0.00 0 F +ATOM 20890 C C . LEU F . 11 ? 16.221 -9.504 -81.844 0.00 0 F +ATOM 20898 C C . MET F . 12 ? 19.532 -10.053 -83.181 0.00 0 F +ATOM 20909 C CG . LYS F . 13 ? 20.182 -8.264 -86.353 0.00 0 F +ATOM 21737 C CA . LYS F . 120 ? 14.417 -10.623 -91.055 0.00 0 F +ATOM 20899 O O . MET F . 12 ? 19.323 -11.199 -83.560 -1.07 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr index 0662c3c4..ffa63605 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1769 HEADER 6 - Hydrophobicity Score : 34.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 200.1461 +HEADER 9 - Real volume (approximation) : 203.5002 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif index 6cf968b0..40749daa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 151: 6 - Hydrophobicity Score : -10.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 135.8489 +9 - Pocket volume (Monte Carlo) : 138.9021 10 -Pocket volume (convex hull) : 1.1284 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20224 N N . LYS G . 147 ? 7.746 -42.654 -74.301 -2.19 0 G -ATOM 20215 C CZ . TYR G . 145 ? 5.393 -44.537 -69.875 0.00 0 G -ATOM 20221 C CB . PRO G . 146 ? 8.132 -45.651 -73.611 0.00 0 G -ATOM 20216 O OH . TYR G . 145 ? 6.167 -44.581 -68.742 -2.14 0 G -ATOM 20213 C CE1 . TYR G . 145 ? 5.002 -43.327 -70.421 0.00 0 G -ATOM 19196 C CG . PRO G . 12 ? 9.637 -43.643 -66.998 0.00 0 G -ATOM 19957 O OE2 . GLU G . 110 ? 9.873 -38.546 -69.776 -2.14 0 G -ATOM 19954 C CG . GLU G . 110 ? 8.174 -38.592 -68.119 0.00 0 G -ATOM 20485 O OH . TYR G . 178 ? 6.540 -38.678 -71.187 0.00 0 G -ATOM 19195 C CB . PRO G . 12 ? 8.228 -43.456 -66.524 0.00 0 G -ATOM 20229 C CG . LYS G . 147 ? 9.899 -40.509 -73.290 0.00 0 G -ATOM 20240 O OD2 . ASP G . 148 ? 12.221 -45.165 -74.170 -0.54 0 G -ATOM 19182 O OG . SER G . 10 ? 13.000 -40.024 -68.424 -4.69 0 G +ATOM 20224 N N . LYS E . 147 ? 7.746 -42.654 -74.301 -2.19 0 E +ATOM 20215 C CZ . TYR E . 145 ? 5.393 -44.537 -69.875 0.00 0 E +ATOM 20221 C CB . PRO E . 146 ? 8.132 -45.651 -73.611 0.00 0 E +ATOM 20216 O OH . TYR E . 145 ? 6.167 -44.581 -68.742 -2.14 0 E +ATOM 20213 C CE1 . TYR E . 145 ? 5.002 -43.327 -70.421 0.00 0 E +ATOM 19196 C CG . PRO E . 12 ? 9.637 -43.643 -66.998 0.00 0 E +ATOM 19957 O OE2 . GLU E . 110 ? 9.873 -38.546 -69.776 -2.14 0 E +ATOM 19954 C CG . GLU E . 110 ? 8.174 -38.592 -68.119 0.00 0 E +ATOM 20485 O OH . TYR E . 178 ? 6.540 -38.678 -71.187 0.00 0 E +ATOM 19195 C CB . PRO E . 12 ? 8.228 -43.456 -66.524 0.00 0 E +ATOM 20229 C CG . LYS E . 147 ? 9.899 -40.509 -73.290 0.00 0 E +ATOM 20240 O OD2 . ASP E . 148 ? 12.221 -45.165 -74.170 -0.54 0 E +ATOM 19182 O OG . SER E . 10 ? 13.000 -40.024 -68.424 -4.69 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr index 3a7d5a4d..68b27557 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1985 HEADER 6 - Hydrophobicity Score : -10.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 135.8489 +HEADER 9 - Real volume (approximation) : 138.9021 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif index b551f274..a6f2746c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 152: 6 - Hydrophobicity Score : -11.8333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 171.5612 +9 - Pocket volume (Monte Carlo) : 175.6812 10 -Pocket volume (convex hull) : 1.3344 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr index a45d866a..6d859c97 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5687 HEADER 6 - Hydrophobicity Score : -11.8333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 171.5612 +HEADER 9 - Real volume (approximation) : 175.6812 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif index 1ed7a545..982535a4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 153: 6 - Hydrophobicity Score : 12.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.1250 -9 - Pocket volume (Monte Carlo) : 329.8186 +9 - Pocket volume (Monte Carlo) : 328.8080 10 -Pocket volume (convex hull) : 26.4253 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr index e406aee1..e2166126 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3447 HEADER 6 - Hydrophobicity Score : 12.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 329.8186 +HEADER 9 - Real volume (approximation) : 328.8080 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif index b39811d1..ce1363a7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 154: 6 - Hydrophobicity Score : 12.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 313.9532 +9 - Pocket volume (Monte Carlo) : 310.0075 10 -Pocket volume (convex hull) : 10.5809 11 - Charge Score : 3 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr index bd0a875a..ef4b9739 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2990 HEADER 6 - Hydrophobicity Score : 12.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 313.9532 +HEADER 9 - Real volume (approximation) : 310.0075 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif index bfa12e9a..fde803a7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 155: 6 - Hydrophobicity Score : 9.1250 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 331.1833 +9 - Pocket volume (Monte Carlo) : 333.7076 10 -Pocket volume (convex hull) : 20.0828 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,24 +39,24 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19451 N NE . ARG G . 44 ? 3.810 -27.028 -60.830 0.00 0 G -ATOM 19763 C CB . ALA G . 86 ? -0.030 -30.605 -59.870 0.00 0 G -ATOM 19454 N NH2 . ARG G . 44 ? 3.745 -27.176 -58.529 0.00 0 G -ATOM 19452 C CZ . ARG G . 44 ? 3.951 -26.463 -59.629 0.00 0 G -ATOM 19449 C CG . ARG G . 44 ? 4.725 -27.214 -63.128 0.00 0 G -ATOM 19757 O O . ALA G . 85 ? 1.156 -32.584 -63.451 -4.69 0 G -ATOM 19461 C CD . PRO G . 45 ? 5.664 -28.310 -67.355 0.00 0 G -ATOM 19775 O O . VAL G . 88 ? 5.445 -30.943 -64.068 -2.14 0 G -ATOM 19474 N NE2 . GLN G . 47 ? 2.133 -22.240 -64.871 -1.26 0 G -ATOM 19458 O O . PRO G . 45 ? 4.834 -24.906 -68.543 -1.21 0 G -ATOM 19472 C CD . GLN G . 47 ? 3.433 -22.494 -64.721 0.00 0 G -ATOM 19448 C CB . ARG G . 44 ? 5.243 -26.402 -64.310 0.00 0 G -ATOM 19762 O O . ALA G . 86 ? 2.899 -30.175 -60.955 -1.07 0 G -ATOM 19760 C CA . ALA G . 86 ? 0.717 -31.165 -61.068 0.00 0 G -ATOM 19450 C CD . ARG G . 44 ? 4.013 -26.338 -62.105 0.00 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 20443 O OG . SER G . 173 ? -1.537 -31.215 -69.488 0.00 0 G -ATOM 19460 C CG . PRO G . 45 ? 5.955 -28.829 -68.735 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 19776 C CB . VAL G . 88 ? 4.118 -33.599 -64.895 0.00 0 G +ATOM 19451 N NE . ARG E . 44 ? 3.810 -27.028 -60.830 0.00 0 E +ATOM 19763 C CB . ALA E . 86 ? -0.030 -30.605 -59.870 0.00 0 E +ATOM 19454 N NH2 . ARG E . 44 ? 3.745 -27.176 -58.529 0.00 0 E +ATOM 19452 C CZ . ARG E . 44 ? 3.951 -26.463 -59.629 0.00 0 E +ATOM 19449 C CG . ARG E . 44 ? 4.725 -27.214 -63.128 0.00 0 E +ATOM 19757 O O . ALA E . 85 ? 1.156 -32.584 -63.451 -4.69 0 E +ATOM 19461 C CD . PRO E . 45 ? 5.664 -28.310 -67.355 0.00 0 E +ATOM 19775 O O . VAL E . 88 ? 5.445 -30.943 -64.068 -2.14 0 E +ATOM 19474 N NE2 . GLN E . 47 ? 2.133 -22.240 -64.871 -1.26 0 E +ATOM 19458 O O . PRO E . 45 ? 4.834 -24.906 -68.543 -1.21 0 E +ATOM 19472 C CD . GLN E . 47 ? 3.433 -22.494 -64.721 0.00 0 E +ATOM 19448 C CB . ARG E . 44 ? 5.243 -26.402 -64.310 0.00 0 E +ATOM 19762 O O . ALA E . 86 ? 2.899 -30.175 -60.955 -1.07 0 E +ATOM 19760 C CA . ALA E . 86 ? 0.717 -31.165 -61.068 0.00 0 E +ATOM 19450 C CD . ARG E . 44 ? 4.013 -26.338 -62.105 0.00 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 20443 O OG . SER E . 173 ? -1.537 -31.215 -69.488 0.00 0 E +ATOM 19460 C CG . PRO E . 45 ? 5.955 -28.829 -68.735 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 19776 C CB . VAL E . 88 ? 4.118 -33.599 -64.895 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr index c09d43ad..2cdfe7a9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2246 HEADER 6 - Hydrophobicity Score : 9.1250 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 331.1833 +HEADER 9 - Real volume (approximation) : 333.7076 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif index d3392808..7cf45a68 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 156: 6 - Hydrophobicity Score : 29.5000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 5.5000 -9 - Pocket volume (Monte Carlo) : 280.5995 +9 - Pocket volume (Monte Carlo) : 275.1379 10 -Pocket volume (convex hull) : 7.7967 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,20 +39,20 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17048 N NE1 . TRP E . 168 ? -67.235 -64.913 26.488 -2.61 0 E -ATOM 16875 O O . LYS E . 147 ? -68.286 -69.566 22.807 -6.43 0 E -ATOM 16887 O OD1 . ASP E . 148 ? -72.665 -67.423 21.024 -0.95 0 E -ATOM 16877 C CG . LYS E . 147 ? -67.712 -67.473 19.412 0.00 0 E -ATOM 17046 C CD1 . TRP E . 168 ? -66.089 -65.141 25.768 0.00 0 E -ATOM 16879 C CE . LYS E . 147 ? -67.534 -65.257 18.287 0.00 0 E -ATOM 16882 C CA . ASP E . 148 ? -71.086 -69.425 22.575 0.00 0 E -ATOM 16874 C C . LYS E . 147 ? -68.817 -69.707 21.704 0.00 0 E -ATOM 17047 C CD2 . TRP E . 168 ? -66.156 -62.928 26.275 0.00 0 E -ATOM 17049 C CE2 . TRP E . 168 ? -67.339 -63.612 26.825 0.00 0 E -ATOM 17045 C CG . TRP E . 168 ? -65.362 -63.965 25.599 0.00 0 E -ATOM 16878 C CD . LYS E . 147 ? -68.262 -66.585 18.306 0.00 0 E -ATOM 16880 N NZ . LYS E . 147 ? -68.067 -64.395 17.199 -2.77 0 E -ATOM 16892 O O . ILE E . 149 ? -71.977 -68.072 26.900 -2.69 0 E -ATOM 17051 C CZ2 . TRP E . 168 ? -68.315 -62.934 27.537 0.00 0 E -ATOM 16889 N N . ILE E . 149 ? -70.978 -69.488 24.960 -2.19 0 E +ATOM 17048 N NE1 . TRP L . 168 ? -67.235 -64.913 26.488 -2.61 0 L +ATOM 16875 O O . LYS L . 147 ? -68.286 -69.566 22.807 -6.43 0 L +ATOM 16887 O OD1 . ASP L . 148 ? -72.665 -67.423 21.024 -0.95 0 L +ATOM 16877 C CG . LYS L . 147 ? -67.712 -67.473 19.412 0.00 0 L +ATOM 17046 C CD1 . TRP L . 168 ? -66.089 -65.141 25.768 0.00 0 L +ATOM 16879 C CE . LYS L . 147 ? -67.534 -65.257 18.287 0.00 0 L +ATOM 16882 C CA . ASP L . 148 ? -71.086 -69.425 22.575 0.00 0 L +ATOM 16874 C C . LYS L . 147 ? -68.817 -69.707 21.704 0.00 0 L +ATOM 17047 C CD2 . TRP L . 168 ? -66.156 -62.928 26.275 0.00 0 L +ATOM 17049 C CE2 . TRP L . 168 ? -67.339 -63.612 26.825 0.00 0 L +ATOM 17045 C CG . TRP L . 168 ? -65.362 -63.965 25.599 0.00 0 L +ATOM 16878 C CD . LYS L . 147 ? -68.262 -66.585 18.306 0.00 0 L +ATOM 16880 N NZ . LYS L . 147 ? -68.067 -64.395 17.199 -2.77 0 L +ATOM 16892 O O . ILE L . 149 ? -71.977 -68.072 26.900 -2.69 0 L +ATOM 17051 C CZ2 . TRP L . 168 ? -68.315 -62.934 27.537 0.00 0 L +ATOM 16889 N N . ILE L . 149 ? -70.978 -69.488 24.960 -2.19 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr index 7580a6e4..50105a00 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1612 HEADER 6 - Hydrophobicity Score : 29.5000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 5.5000 -HEADER 9 - Real volume (approximation) : 280.5995 +HEADER 9 - Real volume (approximation) : 275.1379 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif index bf3be90d..78ba6a2f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 157: 6 - Hydrophobicity Score : 3.3750 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.8750 -9 - Pocket volume (Monte Carlo) : 353.3287 +9 - Pocket volume (Monte Carlo) : 343.7242 10 -Pocket volume (convex hull) : 29.2082 11 - Charge Score : -2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr index 6bb9a1bf..f92a0827 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4589 HEADER 6 - Hydrophobicity Score : 3.3750 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.8750 -HEADER 9 - Real volume (approximation) : 353.3287 +HEADER 9 - Real volume (approximation) : 343.7242 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif index a3c37024..ada5be69 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 158: 6 - Hydrophobicity Score : 21.4286 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 2.8571 -9 - Pocket volume (Monte Carlo) : 193.9242 +9 - Pocket volume (Monte Carlo) : 194.5403 10 -Pocket volume (convex hull) : 2.9132 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18173 C CA . ALA F . 92 ? -61.181 -45.720 19.816 0.00 0 F -ATOM 18172 N N . ALA F . 92 ? -61.100 -44.943 21.049 -0.42 0 F -ATOM 17785 C CG . PRO F . 41 ? -63.202 -50.995 21.588 0.00 0 F -ATOM 18174 C C . ALA F . 92 ? -59.804 -45.800 19.218 0.00 0 F -ATOM 18170 C CB . SER F . 91 ? -61.984 -44.313 24.306 0.00 0 F -ATOM 18168 C C . SER F . 91 ? -62.150 -44.698 21.834 0.00 0 F -ATOM 18169 O O . SER F . 91 ? -63.257 -45.245 21.700 -4.69 0 F -ATOM 17786 C CD . PRO F . 41 ? -63.422 -49.900 20.577 0.00 0 F -ATOM 18177 N N . VAL F . 93 ? -59.637 -46.647 18.211 0.00 0 F -ATOM 18344 C CB . SER F . 113 ? -55.467 -46.758 20.784 0.00 0 F -ATOM 18175 O O . ALA F . 92 ? -58.898 -45.120 19.669 0.00 0 F -ATOM 18349 O O . VAL F . 114 ? -58.972 -43.670 22.774 -3.21 0 F -ATOM 18183 C CG2 . VAL F . 93 ? -57.345 -48.594 18.205 0.00 0 F -ATOM 18359 C CG2 . THR F . 115 ? -58.212 -45.491 27.026 0.00 0 F -ATOM 18358 O OG1 . THR F . 115 ? -56.453 -45.463 25.348 -3.35 0 F +ATOM 18173 C CA . ALA H . 92 ? -61.181 -45.720 19.816 0.00 0 H +ATOM 18172 N N . ALA H . 92 ? -61.100 -44.943 21.049 -0.42 0 H +ATOM 17785 C CG . PRO H . 41 ? -63.202 -50.995 21.588 0.00 0 H +ATOM 18174 C C . ALA H . 92 ? -59.804 -45.800 19.218 0.00 0 H +ATOM 18170 C CB . SER H . 91 ? -61.984 -44.313 24.306 0.00 0 H +ATOM 18168 C C . SER H . 91 ? -62.150 -44.698 21.834 0.00 0 H +ATOM 18169 O O . SER H . 91 ? -63.257 -45.245 21.700 -4.69 0 H +ATOM 17786 C CD . PRO H . 41 ? -63.422 -49.900 20.577 0.00 0 H +ATOM 18177 N N . VAL H . 93 ? -59.637 -46.647 18.211 0.00 0 H +ATOM 18344 C CB . SER H . 113 ? -55.467 -46.758 20.784 0.00 0 H +ATOM 18175 O O . ALA H . 92 ? -58.898 -45.120 19.669 0.00 0 H +ATOM 18349 O O . VAL H . 114 ? -58.972 -43.670 22.774 -3.21 0 H +ATOM 18183 C CG2 . VAL H . 93 ? -57.345 -48.594 18.205 0.00 0 H +ATOM 18359 C CG2 . THR H . 115 ? -58.212 -45.491 27.026 0.00 0 H +ATOM 18358 O OG1 . THR H . 115 ? -56.453 -45.463 25.348 -3.35 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr index aaf40b22..05d0d930 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0846 HEADER 6 - Hydrophobicity Score : 21.4286 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 2.8571 -HEADER 9 - Real volume (approximation) : 193.9242 +HEADER 9 - Real volume (approximation) : 194.5403 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif index 0c756f4e..64952e0a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 159: 6 - Hydrophobicity Score : 6.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.7500 -9 - Pocket volume (Monte Carlo) : 201.7964 +9 - Pocket volume (Monte Carlo) : 194.7394 10 -Pocket volume (convex hull) : 2.5222 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr index 7d2102df..74462f40 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3627 HEADER 6 - Hydrophobicity Score : 6.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.7500 -HEADER 9 - Real volume (approximation) : 201.7964 +HEADER 9 - Real volume (approximation) : 194.7394 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif index 486f58b7..53df4c63 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 15: 6 - Hydrophobicity Score : 2.0417 7 - Polarity Score : 17 8 - Amino Acid based volume Score : 3.9583 -9 - Pocket volume (Monte Carlo) : 747.6908 +9 - Pocket volume (Monte Carlo) : 734.9002 10 -Pocket volume (convex hull) : 269.6406 11 - Charge Score : 1 12 - Local hydrophobic density Score : 19.5238 diff --git a/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr index 0df694bc..79d359fc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1559 HEADER 6 - Hydrophobicity Score : 2.0417 HEADER 7 - Polarity Score : 17 HEADER 8 - Volume Score : 3.9583 -HEADER 9 - Real volume (approximation) : 747.6908 +HEADER 9 - Real volume (approximation) : 734.9002 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 19.5238 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif index 795e1c45..9e9d9a74 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 160: 6 - Hydrophobicity Score : 5.6154 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.9231 -9 - Pocket volume (Monte Carlo) : 337.3659 +9 - Pocket volume (Monte Carlo) : 336.5860 10 -Pocket volume (convex hull) : 28.8167 11 - Charge Score : 0 12 - Local hydrophobic density Score : 17.4000 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21120 N NE2 . GLN H . 39 ? 14.253 -23.538 -68.357 -2.19 0 H -ATOM 19442 O OE1 . GLN G . 43 ? 12.942 -24.866 -66.248 -3.21 0 G -ATOM 19441 C CD . GLN G . 43 ? 11.840 -24.310 -66.163 0.00 0 G -ATOM 19790 C CD1 . ILE G . 90 ? 12.804 -29.380 -68.047 0.00 0 G -ATOM 19456 C CA . PRO G . 45 ? 6.614 -26.521 -68.708 0.00 0 G -ATOM 19462 N N . GLY G . 46 ? 6.671 -24.329 -69.757 -1.51 0 G -ATOM 19443 N NE2 . GLN G . 43 ? 11.584 -23.132 -66.721 -1.51 0 G -ATOM 19447 O O . ARG G . 44 ? 7.411 -25.241 -66.389 0.00 0 G -ATOM 19460 C CG . PRO G . 45 ? 5.955 -28.829 -68.735 0.00 0 G -ATOM 19438 O O . GLN G . 43 ? 9.214 -27.869 -64.953 0.00 0 G -ATOM 19459 C CB . PRO G . 45 ? 6.014 -27.617 -69.600 0.00 0 G -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 20420 O OD2 . ASP G . 170 ? 7.829 -31.334 -73.354 -1.88 0 G -ATOM 19788 C CG1 . ILE G . 90 ? 12.165 -30.250 -66.979 0.00 0 G -ATOM 19440 C CG . GLN G . 43 ? 10.703 -24.946 -65.407 0.00 0 G -ATOM 19939 C CE . LYS G . 108 ? 10.531 -33.223 -70.414 0.00 0 G -ATOM 20417 C CB . ASP G . 170 ? 5.502 -31.855 -73.370 0.00 0 G -ATOM 19940 N NZ . LYS G . 108 ? 10.159 -33.737 -71.763 -2.19 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 19780 C CA . GLY G . 89 ? 8.150 -31.262 -64.779 0.00 0 G -ATOM 19937 C CG . LYS G . 108 ? 11.259 -34.219 -68.235 0.00 0 G -ATOM 19944 O O . LEU G . 109 ? 7.482 -35.407 -65.122 0.00 0 G -ATOM 20421 N N . GLN G . 171 ? 4.698 -34.815 -73.000 -1.09 0 G -ATOM 20425 C CB . GLN G . 171 ? 4.072 -36.320 -71.167 0.00 0 G -ATOM 19956 O OE1 . GLU G . 110 ? 8.297 -37.020 -69.935 -3.21 0 G -ATOM 20418 C CG . ASP G . 170 ? 6.663 -30.884 -73.430 0.00 0 G +ATOM 21120 N NE2 . GLN F . 39 ? 14.253 -23.538 -68.357 -2.19 0 F +ATOM 19442 O OE1 . GLN E . 43 ? 12.942 -24.866 -66.248 -3.21 0 E +ATOM 19441 C CD . GLN E . 43 ? 11.840 -24.310 -66.163 0.00 0 E +ATOM 19790 C CD1 . ILE E . 90 ? 12.804 -29.380 -68.047 0.00 0 E +ATOM 19456 C CA . PRO E . 45 ? 6.614 -26.521 -68.708 0.00 0 E +ATOM 19462 N N . GLY E . 46 ? 6.671 -24.329 -69.757 -1.51 0 E +ATOM 19443 N NE2 . GLN E . 43 ? 11.584 -23.132 -66.721 -1.51 0 E +ATOM 19447 O O . ARG E . 44 ? 7.411 -25.241 -66.389 0.00 0 E +ATOM 19460 C CG . PRO E . 45 ? 5.955 -28.829 -68.735 0.00 0 E +ATOM 19438 O O . GLN E . 43 ? 9.214 -27.869 -64.953 0.00 0 E +ATOM 19459 C CB . PRO E . 45 ? 6.014 -27.617 -69.600 0.00 0 E +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 20420 O OD2 . ASP E . 170 ? 7.829 -31.334 -73.354 -1.88 0 E +ATOM 19788 C CG1 . ILE E . 90 ? 12.165 -30.250 -66.979 0.00 0 E +ATOM 19440 C CG . GLN E . 43 ? 10.703 -24.946 -65.407 0.00 0 E +ATOM 19939 C CE . LYS E . 108 ? 10.531 -33.223 -70.414 0.00 0 E +ATOM 20417 C CB . ASP E . 170 ? 5.502 -31.855 -73.370 0.00 0 E +ATOM 19940 N NZ . LYS E . 108 ? 10.159 -33.737 -71.763 -2.19 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 19780 C CA . GLY E . 89 ? 8.150 -31.262 -64.779 0.00 0 E +ATOM 19937 C CG . LYS E . 108 ? 11.259 -34.219 -68.235 0.00 0 E +ATOM 19944 O O . LEU E . 109 ? 7.482 -35.407 -65.122 0.00 0 E +ATOM 20421 N N . GLN E . 171 ? 4.698 -34.815 -73.000 -1.09 0 E +ATOM 20425 C CB . GLN E . 171 ? 4.072 -36.320 -71.167 0.00 0 E +ATOM 19956 O OE1 . GLU E . 110 ? 8.297 -37.020 -69.935 -3.21 0 E +ATOM 20418 C CG . ASP E . 170 ? 6.663 -30.884 -73.430 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr index 6f689694..542e96e8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2021 HEADER 6 - Hydrophobicity Score : 5.6154 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.9231 -HEADER 9 - Real volume (approximation) : 337.3659 +HEADER 9 - Real volume (approximation) : 336.5860 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 17.4000 HEADER 12 - Number of apolar alpha sphere : 20 diff --git a/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif index f712c4fc..fa96fd81 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 161: 6 - Hydrophobicity Score : -7.0000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.7000 -9 - Pocket volume (Monte Carlo) : 366.9008 +9 - Pocket volume (Monte Carlo) : 369.3575 10 -Pocket volume (convex hull) : 14.8010 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 @@ -41,7 +41,7 @@ _atom_site.pdbx_formal_charge _atom_site.auth_asym_id ATOM 13947 O OE1 . GLU D . 210 ? -67.443 -62.357 -19.174 0.00 0 D ATOM 13508 N NH1 . ARG D . 154 ? -63.467 -55.055 -14.355 0.00 0 D -ATOM 16206 O OG . SER E . 57 ? -66.118 -56.443 -11.218 -1.21 0 E +ATOM 16206 O OG . SER L . 57 ? -66.118 -56.443 -11.218 -1.21 0 L ATOM 13946 C CD . GLU D . 210 ? -66.549 -63.135 -18.759 0.00 0 D ATOM 13945 C CG . GLU D . 210 ? -65.104 -62.839 -19.137 0.00 0 D ATOM 13472 S SD . MET D . 150 ? -62.236 -55.771 -18.323 0.00 0 D @@ -50,8 +50,8 @@ ATOM 13936 N N . GLY D . 209 ? -63.271 -58.029 -20.932 -1.09 0 ATOM 13940 N N . GLU D . 210 ? -63.265 -60.817 -20.840 0.00 0 D ATOM 13470 C CB . MET D . 150 ? -59.850 -56.114 -17.173 0.00 0 D ATOM 13447 C CB . THR D . 147 ? -59.560 -61.230 -16.975 0.00 0 D -ATOM 16204 O O . SER E . 57 ? -64.152 -57.912 -9.143 -1.88 0 E -ATOM 16213 O OD1 . ASN E . 58 ? -63.074 -54.772 -11.992 -2.14 0 E +ATOM 16204 O O . SER L . 57 ? -64.152 -57.912 -9.143 -1.88 0 L +ATOM 16213 O OD1 . ASN L . 58 ? -63.074 -54.772 -11.992 -2.14 0 L ATOM 13922 O O . ASN D . 207 ? -65.115 -54.784 -20.216 0.00 0 D ATOM 13932 C CG . LYS D . 208 ? -67.846 -57.387 -21.861 0.00 0 D ATOM 13928 C CA . LYS D . 208 ? -65.322 -57.101 -21.796 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr index a928cffa..62bb0a69 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1911 HEADER 6 - Hydrophobicity Score : -7.0000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.7000 -HEADER 9 - Real volume (approximation) : 366.9008 +HEADER 9 - Real volume (approximation) : 369.3575 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif index 5893aae9..7d30ae55 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 162: 6 - Hydrophobicity Score : 20.3750 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 278.7949 +9 - Pocket volume (Monte Carlo) : 286.3097 10 -Pocket volume (convex hull) : 19.5223 11 - Charge Score : 2 12 - Local hydrophobic density Score : 2.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17484 C CE1 . HIS F . 3 ? -45.464 -47.952 7.419 0.00 0 F -ATOM 18320 N N . GLN F . 110 ? -51.237 -47.605 10.551 -1.09 0 F -ATOM 17489 O O . LEU F . 4 ? -48.685 -45.370 8.179 -1.07 0 F -ATOM 18305 O O . TRP F . 108 ? -51.813 -48.351 6.758 0.00 0 F -ATOM 16127 C CB . SER E . 48 ? -54.829 -51.062 9.750 0.00 0 E -ATOM 18321 C CA . GLN F . 110 ? -51.324 -48.709 11.507 0.00 0 F -ATOM 16123 N N . SER E . 48 ? -54.741 -53.249 10.830 -1.09 0 E -ATOM 16128 O OG . SER E . 48 ? -54.323 -51.304 8.455 -6.43 0 E -ATOM 16126 O O . SER E . 48 ? -55.800 -53.884 8.467 -1.07 0 E -ATOM 16146 N NH2 . ARG E . 50 ? -51.528 -57.025 6.735 0.00 0 E -ATOM 18324 C CB . GLN F . 110 ? -49.961 -49.016 12.141 0.00 0 F -ATOM 18323 O O . GLN F . 110 ? -52.946 -49.387 13.152 -6.17 0 F -ATOM 16113 O O . GLY E . 46 ? -53.167 -55.227 14.702 0.00 0 E -ATOM 16115 C CA . GLN E . 47 ? -54.249 -55.243 12.124 0.00 0 E -ATOM 16119 C CG . GLN E . 47 ? -52.788 -57.142 11.244 0.00 0 E -ATOM 16118 C CB . GLN E . 47 ? -53.985 -56.244 11.002 0.00 0 E -ATOM 16122 N NE2 . GLN E . 47 ? -51.467 -58.882 10.216 0.00 0 E -ATOM 16120 C CD . GLN E . 47 ? -52.504 -58.068 10.079 0.00 0 E +ATOM 17484 C CE1 . HIS H . 3 ? -45.464 -47.952 7.419 0.00 0 H +ATOM 18320 N N . GLN H . 110 ? -51.237 -47.605 10.551 -1.09 0 H +ATOM 17489 O O . LEU H . 4 ? -48.685 -45.370 8.179 -1.07 0 H +ATOM 18305 O O . TRP H . 108 ? -51.813 -48.351 6.758 0.00 0 H +ATOM 16127 C CB . SER L . 48 ? -54.829 -51.062 9.750 0.00 0 L +ATOM 18321 C CA . GLN H . 110 ? -51.324 -48.709 11.507 0.00 0 H +ATOM 16123 N N . SER L . 48 ? -54.741 -53.249 10.830 -1.09 0 L +ATOM 16128 O OG . SER L . 48 ? -54.323 -51.304 8.455 -6.43 0 L +ATOM 16126 O O . SER L . 48 ? -55.800 -53.884 8.467 -1.07 0 L +ATOM 16146 N NH2 . ARG L . 50 ? -51.528 -57.025 6.735 0.00 0 L +ATOM 18324 C CB . GLN H . 110 ? -49.961 -49.016 12.141 0.00 0 H +ATOM 18323 O O . GLN H . 110 ? -52.946 -49.387 13.152 -6.17 0 H +ATOM 16113 O O . GLY L . 46 ? -53.167 -55.227 14.702 0.00 0 L +ATOM 16115 C CA . GLN L . 47 ? -54.249 -55.243 12.124 0.00 0 L +ATOM 16119 C CG . GLN L . 47 ? -52.788 -57.142 11.244 0.00 0 L +ATOM 16118 C CB . GLN L . 47 ? -53.985 -56.244 11.002 0.00 0 L +ATOM 16122 N NE2 . GLN L . 47 ? -51.467 -58.882 10.216 0.00 0 L +ATOM 16120 C CD . GLN L . 47 ? -52.504 -58.068 10.079 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr index 16ca6742..434d25ed 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1098 HEADER 6 - Hydrophobicity Score : 20.3750 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 278.7949 +HEADER 9 - Real volume (approximation) : 286.3097 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif index 52530b36..e53b7274 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 163: 6 - Hydrophobicity Score : 18.6667 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2222 -9 - Pocket volume (Monte Carlo) : 415.4492 +9 - Pocket volume (Monte Carlo) : 416.8517 10 -Pocket volume (convex hull) : 38.6282 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20299 O O . ILE G . 155 ? 14.744 -45.280-101.512 -1.07 0 G -ATOM 20613 N ND1 . HIS G . 194 ? 15.071 -41.224-105.814 -1.51 0 G -ATOM 20615 C CE1 . HIS G . 194 ? 16.265 -40.617-105.705 0.00 0 G -ATOM 20341 N NH2 . ARG G . 160 ? 20.057 -44.411-101.704 -1.26 0 G -ATOM 20302 C CG2 . ILE G . 155 ? 13.503 -42.038-102.487 0.00 0 G -ATOM 20355 C CB . ASN G . 162 ? 19.950 -35.866 -96.368 0.00 0 G -ATOM 20525 C CD1 . LEU G . 184 ? 14.229 -36.610 -96.397 0.00 0 G -ATOM 20335 C CB . ARG G . 160 ? 17.436 -41.141 -97.333 0.00 0 G -ATOM 20351 N N . ASN G . 162 ? 18.869 -37.395 -94.756 0.00 0 G -ATOM 20338 N NE . ARG G . 160 ? 18.980 -43.021-100.226 -4.37 0 G -ATOM 20339 C CZ . ARG G . 160 ? 20.097 -43.574-100.679 0.00 0 G -ATOM 20303 C CD1 . ILE G . 155 ? 14.313 -39.934-100.367 0.00 0 G -ATOM 20300 C CB . ILE G . 155 ? 13.918 -42.362-101.050 0.00 0 G -ATOM 20573 O OE1 . GLU G . 190 ? 17.478 -36.630-104.922 -0.14 0 G -ATOM 20308 C CB . ASP G . 156 ? 13.542 -45.777-104.650 0.00 0 G -ATOM 20321 O OG . SER G . 158 ? 18.160 -47.515-101.536 -1.07 0 G -ATOM 20307 O O . ASP G . 156 ? 14.560 -47.983-103.300 -1.07 0 G -ATOM 20337 C CD . ARG G . 160 ? 18.930 -42.084 -99.109 0.00 0 G -ATOM 20336 C CG . ARG G . 160 ? 17.500 -41.750 -98.722 0.00 0 G -ATOM 20358 N ND2 . ASN G . 162 ? 21.904 -36.522 -97.669 0.00 0 G -ATOM 20616 N NE2 . HIS G . 194 ? 16.054 -39.335-105.354 -2.19 0 G -ATOM 20541 C CD2 . LEU G . 186 ? 15.476 -34.913 -99.861 0.00 0 G -ATOM 20540 C CD1 . LEU G . 186 ? 13.668 -35.920-101.278 0.00 0 G -ATOM 20311 O OD2 . ASP G . 156 ? 13.277 -43.977-106.198 -4.02 0 G +ATOM 20299 O O . ILE E . 155 ? 14.744 -45.280-101.512 -1.07 0 E +ATOM 20613 N ND1 . HIS E . 194 ? 15.071 -41.224-105.814 -1.51 0 E +ATOM 20615 C CE1 . HIS E . 194 ? 16.265 -40.617-105.705 0.00 0 E +ATOM 20341 N NH2 . ARG E . 160 ? 20.057 -44.411-101.704 -1.26 0 E +ATOM 20302 C CG2 . ILE E . 155 ? 13.503 -42.038-102.487 0.00 0 E +ATOM 20355 C CB . ASN E . 162 ? 19.950 -35.866 -96.368 0.00 0 E +ATOM 20525 C CD1 . LEU E . 184 ? 14.229 -36.610 -96.397 0.00 0 E +ATOM 20335 C CB . ARG E . 160 ? 17.436 -41.141 -97.333 0.00 0 E +ATOM 20351 N N . ASN E . 162 ? 18.869 -37.395 -94.756 0.00 0 E +ATOM 20338 N NE . ARG E . 160 ? 18.980 -43.021-100.226 -4.37 0 E +ATOM 20339 C CZ . ARG E . 160 ? 20.097 -43.574-100.679 0.00 0 E +ATOM 20303 C CD1 . ILE E . 155 ? 14.313 -39.934-100.367 0.00 0 E +ATOM 20300 C CB . ILE E . 155 ? 13.918 -42.362-101.050 0.00 0 E +ATOM 20573 O OE1 . GLU E . 190 ? 17.478 -36.630-104.922 -0.14 0 E +ATOM 20308 C CB . ASP E . 156 ? 13.542 -45.777-104.650 0.00 0 E +ATOM 20321 O OG . SER E . 158 ? 18.160 -47.515-101.536 -1.07 0 E +ATOM 20307 O O . ASP E . 156 ? 14.560 -47.983-103.300 -1.07 0 E +ATOM 20337 C CD . ARG E . 160 ? 18.930 -42.084 -99.109 0.00 0 E +ATOM 20336 C CG . ARG E . 160 ? 17.500 -41.750 -98.722 0.00 0 E +ATOM 20358 N ND2 . ASN E . 162 ? 21.904 -36.522 -97.669 0.00 0 E +ATOM 20616 N NE2 . HIS E . 194 ? 16.054 -39.335-105.354 -2.19 0 E +ATOM 20541 C CD2 . LEU E . 186 ? 15.476 -34.913 -99.861 0.00 0 E +ATOM 20540 C CD1 . LEU E . 186 ? 13.668 -35.920-101.278 0.00 0 E +ATOM 20311 O OD2 . ASP E . 156 ? 13.277 -43.977-106.198 -4.02 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr index 29ceb3fa..4db91c6a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1200 HEADER 6 - Hydrophobicity Score : 18.6667 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2222 -HEADER 9 - Real volume (approximation) : 415.4492 +HEADER 9 - Real volume (approximation) : 416.8517 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif index adbb9b31..1179e24a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 164: 6 - Hydrophobicity Score : 7.5000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 234.8232 +9 - Pocket volume (Monte Carlo) : 237.9796 10 -Pocket volume (convex hull) : 4.1946 11 - Charge Score : -2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr index 0ce01126..86bc9336 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3190 HEADER 6 - Hydrophobicity Score : 7.5000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 234.8232 +HEADER 9 - Real volume (approximation) : 237.9796 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif index 86be2cf2..a459311f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 165: 6 - Hydrophobicity Score : -7.8000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6000 -9 - Pocket volume (Monte Carlo) : 186.8195 +9 - Pocket volume (Monte Carlo) : 184.8497 10 -Pocket volume (convex hull) : 1.4443 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19472 C CD . GLN G . 47 ? 3.433 -22.494 -64.721 0.00 0 G -ATOM 19471 C CG . GLN G . 47 ? 4.317 -22.188 -65.917 0.00 0 G -ATOM 19498 N NH2 . ARG G . 50 ? 3.112 -20.248 -60.543 0.00 0 G -ATOM 19480 O OG . SER G . 48 ? 8.542 -18.584 -63.227 -3.35 0 G -ATOM 19475 N N . SER G . 48 ? 8.315 -20.518 -65.154 0.00 0 G -ATOM 19467 C CA . GLN G . 47 ? 6.731 -21.617 -66.607 0.00 0 G -ATOM 19470 C CB . GLN G . 47 ? 5.805 -22.343 -65.622 0.00 0 G -ATOM 19473 O OE1 . GLN G . 47 ? 3.907 -22.945 -63.672 0.00 0 G -ATOM 19474 N NE2 . GLN G . 47 ? 2.133 -22.240 -64.871 -1.26 0 G -ATOM 21676 C CB . GLN H . 110 ? 7.136 -13.947 -66.354 0.00 0 H -ATOM 19465 O O . GLY G . 46 ? 5.172 -21.179 -68.924 -5.09 0 G -ATOM 21675 O O . GLN H . 110 ? 8.943 -16.109 -67.598 -2.28 0 H -ATOM 21673 C CA . GLN H . 110 ? 8.387 -14.630 -65.779 0.00 0 H +ATOM 19472 C CD . GLN E . 47 ? 3.433 -22.494 -64.721 0.00 0 E +ATOM 19471 C CG . GLN E . 47 ? 4.317 -22.188 -65.917 0.00 0 E +ATOM 19498 N NH2 . ARG E . 50 ? 3.112 -20.248 -60.543 0.00 0 E +ATOM 19480 O OG . SER E . 48 ? 8.542 -18.584 -63.227 -3.35 0 E +ATOM 19475 N N . SER E . 48 ? 8.315 -20.518 -65.154 0.00 0 E +ATOM 19467 C CA . GLN E . 47 ? 6.731 -21.617 -66.607 0.00 0 E +ATOM 19470 C CB . GLN E . 47 ? 5.805 -22.343 -65.622 0.00 0 E +ATOM 19473 O OE1 . GLN E . 47 ? 3.907 -22.945 -63.672 0.00 0 E +ATOM 19474 N NE2 . GLN E . 47 ? 2.133 -22.240 -64.871 -1.26 0 E +ATOM 21676 C CB . GLN F . 110 ? 7.136 -13.947 -66.354 0.00 0 F +ATOM 19465 O O . GLY E . 46 ? 5.172 -21.179 -68.924 -5.09 0 E +ATOM 21675 O O . GLN F . 110 ? 8.943 -16.109 -67.598 -2.28 0 F +ATOM 21673 C CA . GLN F . 110 ? 8.387 -14.630 -65.779 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr index b838ed9e..496e723a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1794 HEADER 6 - Hydrophobicity Score : -7.8000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6000 -HEADER 9 - Real volume (approximation) : 186.8195 +HEADER 9 - Real volume (approximation) : 184.8497 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif index 65d114d2..e1afc6df 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 166: 6 - Hydrophobicity Score : -7.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 5.1250 -9 - Pocket volume (Monte Carlo) : 270.2642 +9 - Pocket volume (Monte Carlo) : 271.7973 10 -Pocket volume (convex hull) : 18.8504 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17961 N NZ . LYS F . 63 ? -72.846 -40.630 16.637 0.00 0 F -ATOM 17956 O O . LYS F . 63 ? -70.683 -35.313 15.021 -4.43 0 F -ATOM 17960 C CE . LYS F . 63 ? -71.805 -40.526 15.578 0.00 0 F -ATOM 17958 C CG . LYS F . 63 ? -72.052 -38.264 14.436 0.00 0 F -ATOM 17993 C CE . LYS F . 67 ? -66.294 -35.362 19.884 0.00 0 F -ATOM 18164 O OD1 . ASP F . 90 ? -65.220 -38.611 20.123 -1.07 0 F -ATOM 18141 O OG1 . THR F . 87 ? -67.232 -38.081 24.551 -0.40 0 F -ATOM 18165 O OD2 . ASP F . 90 ? -65.032 -37.432 21.970 0.00 0 F -ATOM 18156 O OE1 . GLU F . 89 ? -69.861 -43.792 22.254 -2.55 0 F -ATOM 17779 N NH2 . ARG F . 40 ? -69.877 -45.036 18.475 -0.59 0 F -ATOM 17778 N NH1 . ARG F . 40 ? -67.829 -44.059 18.241 -4.37 0 F -ATOM 18157 O OE2 . GLU F . 89 ? -71.797 -43.218 23.106 0.00 0 F -ATOM 17759 N NZ . LYS F . 38 ? -66.030 -41.736 18.185 -3.28 0 F -ATOM 18155 C CD . GLU F . 89 ? -70.566 -43.041 22.974 0.00 0 F -ATOM 18154 C CG . GLU F . 89 ? -69.924 -41.878 23.730 0.00 0 F -ATOM 18153 C CB . GLU F . 89 ? -68.697 -41.290 23.037 0.00 0 F -ATOM 18152 O O . GLU F . 89 ? -66.482 -42.158 21.186 0.00 0 F -ATOM 17991 C CG . LYS F . 67 ? -65.384 -34.984 17.572 0.00 0 F -ATOM 17969 C CD2 . PHE F . 64 ? -66.602 -37.692 14.908 0.00 0 F -ATOM 17971 C CE2 . PHE F . 64 ? -66.747 -38.964 15.445 0.00 0 F -ATOM 17972 C CZ . PHE F . 64 ? -67.621 -39.866 14.853 0.00 0 F +ATOM 17961 N NZ . LYS H . 63 ? -72.846 -40.630 16.637 0.00 0 H +ATOM 17956 O O . LYS H . 63 ? -70.683 -35.313 15.021 -4.43 0 H +ATOM 17960 C CE . LYS H . 63 ? -71.805 -40.526 15.578 0.00 0 H +ATOM 17958 C CG . LYS H . 63 ? -72.052 -38.264 14.436 0.00 0 H +ATOM 17993 C CE . LYS H . 67 ? -66.294 -35.362 19.884 0.00 0 H +ATOM 18164 O OD1 . ASP H . 90 ? -65.220 -38.611 20.123 -1.07 0 H +ATOM 18141 O OG1 . THR H . 87 ? -67.232 -38.081 24.551 -0.40 0 H +ATOM 18165 O OD2 . ASP H . 90 ? -65.032 -37.432 21.970 0.00 0 H +ATOM 18156 O OE1 . GLU H . 89 ? -69.861 -43.792 22.254 -2.55 0 H +ATOM 17779 N NH2 . ARG H . 40 ? -69.877 -45.036 18.475 -0.59 0 H +ATOM 17778 N NH1 . ARG H . 40 ? -67.829 -44.059 18.241 -4.37 0 H +ATOM 18157 O OE2 . GLU H . 89 ? -71.797 -43.218 23.106 0.00 0 H +ATOM 17759 N NZ . LYS H . 38 ? -66.030 -41.736 18.185 -3.28 0 H +ATOM 18155 C CD . GLU H . 89 ? -70.566 -43.041 22.974 0.00 0 H +ATOM 18154 C CG . GLU H . 89 ? -69.924 -41.878 23.730 0.00 0 H +ATOM 18153 C CB . GLU H . 89 ? -68.697 -41.290 23.037 0.00 0 H +ATOM 18152 O O . GLU H . 89 ? -66.482 -42.158 21.186 0.00 0 H +ATOM 17991 C CG . LYS H . 67 ? -65.384 -34.984 17.572 0.00 0 H +ATOM 17969 C CD2 . PHE H . 64 ? -66.602 -37.692 14.908 0.00 0 H +ATOM 17971 C CE2 . PHE H . 64 ? -66.747 -38.964 15.445 0.00 0 H +ATOM 17972 C CZ . PHE H . 64 ? -67.621 -39.866 14.853 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr index 5c74eb6c..82bf4931 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1828 HEADER 6 - Hydrophobicity Score : -7.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 5.1250 -HEADER 9 - Real volume (approximation) : 270.2642 +HEADER 9 - Real volume (approximation) : 271.7973 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif index ee512745..7a14cc05 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 167: 6 - Hydrophobicity Score : 19.1000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 409.6563 +9 - Pocket volume (Monte Carlo) : 410.9816 10 -Pocket volume (convex hull) : 32.4515 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr index 3e2264a3..d91f59c7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2226 HEADER 6 - Hydrophobicity Score : 19.1000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 409.6563 +HEADER 9 - Real volume (approximation) : 410.9816 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif index 01f435fd..8dace33e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 168: 6 - Hydrophobicity Score : 11.8750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3750 -9 - Pocket volume (Monte Carlo) : 254.0579 +9 - Pocket volume (Monte Carlo) : 250.4484 10 -Pocket volume (convex hull) : 13.1309 11 - Charge Score : 0 12 - Local hydrophobic density Score : 10.0000 @@ -39,26 +39,26 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22335 N N . VAL H . 202 ? -3.996 -20.146 -89.597 0.00 0 H -ATOM 22400 O O . VAL H . 211 ? -4.619 -19.160 -92.455 -1.07 0 H -ATOM 22410 O OD1 . ASP H . 212 ? -7.770 -17.765 -93.120 -3.62 0 H -ATOM 22338 O O . VAL H . 202 ? -2.585 -17.545 -90.015 0.00 0 H -ATOM 22397 N N . VAL H . 211 ? -3.904 -16.415 -92.770 0.00 0 H -ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H -ATOM 22389 C CA . LYS H . 210 ? -4.121 -14.277 -91.633 0.00 0 H -ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H -ATOM 22042 O O . SER H . 161 ? -11.205 -20.394 -83.964 -2.69 0 H -ATOM 22332 C CG . ASN H . 201 ? -8.638 -21.196 -88.639 0.00 0 H -ATOM 22333 O OD1 . ASN H . 201 ? -9.292 -21.712 -87.729 -2.14 0 H -ATOM 22040 C CA . SER H . 161 ? -12.303 -20.889 -86.057 0.00 0 H -ATOM 22331 C CB . ASN H . 201 ? -7.267 -20.602 -88.370 0.00 0 H -ATOM 22015 O OG1 . THR H . 158 ? -6.476 -21.027 -84.687 -2.28 0 H -ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H -ATOM 22330 O O . ASN H . 201 ? -4.474 -21.147 -87.636 0.00 0 H -ATOM 22329 C C . ASN H . 201 ? -4.802 -20.810 -88.776 0.00 0 H -ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H -ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H -ATOM 22337 C C . VAL H . 202 ? -2.421 -18.318 -89.068 0.00 0 H -ATOM 22334 N ND2 . ASN H . 201 ? -9.080 -21.130 -89.891 0.00 0 H -ATOM 22411 O OD2 . ASP H . 212 ? -9.041 -19.262 -92.135 -4.02 0 H +ATOM 22335 N N . VAL F . 202 ? -3.996 -20.146 -89.597 0.00 0 F +ATOM 22400 O O . VAL F . 211 ? -4.619 -19.160 -92.455 -1.07 0 F +ATOM 22410 O OD1 . ASP F . 212 ? -7.770 -17.765 -93.120 -3.62 0 F +ATOM 22338 O O . VAL F . 202 ? -2.585 -17.545 -90.015 0.00 0 F +ATOM 22397 N N . VAL F . 211 ? -3.904 -16.415 -92.770 0.00 0 F +ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F +ATOM 22389 C CA . LYS F . 210 ? -4.121 -14.277 -91.633 0.00 0 F +ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F +ATOM 22042 O O . SER F . 161 ? -11.205 -20.394 -83.964 -2.69 0 F +ATOM 22332 C CG . ASN F . 201 ? -8.638 -21.196 -88.639 0.00 0 F +ATOM 22333 O OD1 . ASN F . 201 ? -9.292 -21.712 -87.729 -2.14 0 F +ATOM 22040 C CA . SER F . 161 ? -12.303 -20.889 -86.057 0.00 0 F +ATOM 22331 C CB . ASN F . 201 ? -7.267 -20.602 -88.370 0.00 0 F +ATOM 22015 O OG1 . THR F . 158 ? -6.476 -21.027 -84.687 -2.28 0 F +ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F +ATOM 22330 O O . ASN F . 201 ? -4.474 -21.147 -87.636 0.00 0 F +ATOM 22329 C C . ASN F . 201 ? -4.802 -20.810 -88.776 0.00 0 F +ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F +ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F +ATOM 22337 C C . VAL F . 202 ? -2.421 -18.318 -89.068 0.00 0 F +ATOM 22334 N ND2 . ASN F . 201 ? -9.080 -21.130 -89.891 0.00 0 F +ATOM 22411 O OD2 . ASP F . 212 ? -9.041 -19.262 -92.135 -4.02 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr index ab1842e6..8921b1a9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3473 HEADER 6 - Hydrophobicity Score : 11.8750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3750 -HEADER 9 - Real volume (approximation) : 254.0579 +HEADER 9 - Real volume (approximation) : 250.4484 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif index 668f7e6c..c6d767c8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 169: 6 - Hydrophobicity Score : 26.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 165.4597 +9 - Pocket volume (Monte Carlo) : 167.5188 10 -Pocket volume (convex hull) : 2.8260 11 - Charge Score : -1 12 - Local hydrophobic density Score : 6.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18961 C CG2 . VAL F . 198 ? -44.753 -74.394 37.400 0.00 0 F -ATOM 18946 O OE1 . GLU F . 196 ? -39.770 -78.723 35.338 0.00 0 F -ATOM 18884 C CG1 . VAL F . 188 ? -46.773 -76.056 33.248 0.00 0 F -ATOM 18686 N ND2 . ASN F . 160 ? -42.043 -72.242 34.247 -1.26 0 F -ATOM 18943 C CB . GLU F . 196 ? -40.085 -77.831 37.927 0.00 0 F -ATOM 18908 O O . THR F . 192 ? -43.070 -79.191 38.163 0.00 0 F -ATOM 18710 C CD2 . LEU F . 164 ? -44.635 -72.950 32.279 0.00 0 F -ATOM 18709 C CD1 . LEU F . 164 ? -44.863 -74.542 30.366 0.00 0 F -ATOM 18909 C CB . THR F . 192 ? -44.082 -80.073 35.368 0.00 0 F -ATOM 18911 C CG2 . THR F . 192 ? -43.492 -80.850 34.196 0.00 0 F -ATOM 18951 O O . THR F . 197 ? -40.961 -73.010 37.460 -2.28 0 F -ATOM 18707 C CB . LEU F . 164 ? -43.141 -72.662 30.344 0.00 0 F -ATOM 18700 O O . SER F . 163 ? -40.151 -73.304 29.004 0.00 0 F +ATOM 18961 C CG2 . VAL H . 198 ? -44.753 -74.394 37.400 0.00 0 H +ATOM 18946 O OE1 . GLU H . 196 ? -39.770 -78.723 35.338 0.00 0 H +ATOM 18884 C CG1 . VAL H . 188 ? -46.773 -76.056 33.248 0.00 0 H +ATOM 18686 N ND2 . ASN H . 160 ? -42.043 -72.242 34.247 -1.26 0 H +ATOM 18943 C CB . GLU H . 196 ? -40.085 -77.831 37.927 0.00 0 H +ATOM 18908 O O . THR H . 192 ? -43.070 -79.191 38.163 0.00 0 H +ATOM 18710 C CD2 . LEU H . 164 ? -44.635 -72.950 32.279 0.00 0 H +ATOM 18709 C CD1 . LEU H . 164 ? -44.863 -74.542 30.366 0.00 0 H +ATOM 18909 C CB . THR H . 192 ? -44.082 -80.073 35.368 0.00 0 H +ATOM 18911 C CG2 . THR H . 192 ? -43.492 -80.850 34.196 0.00 0 H +ATOM 18951 O O . THR H . 197 ? -40.961 -73.010 37.460 -2.28 0 H +ATOM 18707 C CB . LEU H . 164 ? -43.141 -72.662 30.344 0.00 0 H +ATOM 18700 O O . SER H . 163 ? -40.151 -73.304 29.004 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr index 9434b4fd..942d4e70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3277 HEADER 6 - Hydrophobicity Score : 26.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 165.4597 +HEADER 9 - Real volume (approximation) : 167.5188 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif index b340c988..865160c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 16: 6 - Hydrophobicity Score : 2.8750 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.1250 -9 - Pocket volume (Monte Carlo) : 338.4122 +9 - Pocket volume (Monte Carlo) : 335.9960 10 -Pocket volume (convex hull) : 15.3305 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr index 15390e7c..639911d0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5884 HEADER 6 - Hydrophobicity Score : 2.8750 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.1250 -HEADER 9 - Real volume (approximation) : 338.4122 +HEADER 9 - Real volume (approximation) : 335.9960 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif index 681ebbc6..410b2330 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 170: 6 - Hydrophobicity Score : -9.7143 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 3.1429 -9 - Pocket volume (Monte Carlo) : 91.3261 +9 - Pocket volume (Monte Carlo) : 93.7885 10 -Pocket volume (convex hull) : 0.8108 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr index 482994ef..f4907a66 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3971 HEADER 6 - Hydrophobicity Score : -9.7143 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 3.1429 -HEADER 9 - Real volume (approximation) : 91.3261 +HEADER 9 - Real volume (approximation) : 93.7885 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif index 3e83b7f3..a0ff9e79 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 171: 6 - Hydrophobicity Score : 29.9286 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 387.8863 +9 - Pocket volume (Monte Carlo) : 385.7953 10 -Pocket volume (convex hull) : 43.9309 11 - Charge Score : -1 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr index 516520d4..78b35b30 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1091 HEADER 6 - Hydrophobicity Score : 29.9286 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 387.8863 +HEADER 9 - Real volume (approximation) : 385.7953 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif index 41eeaaad..a3cee4e5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 172: 6 - Hydrophobicity Score : 8.2500 7 - Polarity Score : 22 8 - Amino Acid based volume Score : 4.3611 -9 - Pocket volume (Monte Carlo) : 1467.6044 +9 - Pocket volume (Monte Carlo) : 1440.6611 10 -Pocket volume (convex hull) : 1063.1000 11 - Charge Score : 0 12 - Local hydrophobic density Score : 29.5918 diff --git a/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr index 55c8e8ad..bc4942b7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1405 HEADER 6 - Hydrophobicity Score : 8.2500 HEADER 7 - Polarity Score : 22 HEADER 8 - Volume Score : 4.3611 -HEADER 9 - Real volume (approximation) : 1467.6044 +HEADER 9 - Real volume (approximation) : 1440.6611 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 29.5918 HEADER 12 - Number of apolar alpha sphere : 49 diff --git a/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif index 78a12985..2db4d680 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 173: 6 - Hydrophobicity Score : -6.1667 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 438.5576 +9 - Pocket volume (Monte Carlo) : 439.4691 10 -Pocket volume (convex hull) : 55.9893 11 - Charge Score : 1 12 - Local hydrophobic density Score : 8.2000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr index d24f37df..0a5290a8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1832 HEADER 6 - Hydrophobicity Score : -6.1667 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 438.5576 +HEADER 9 - Real volume (approximation) : 439.4691 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 8.2000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif index 861b4c86..34d618e8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 174: 6 - Hydrophobicity Score : 3.6250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6250 -9 - Pocket volume (Monte Carlo) : 148.1508 +9 - Pocket volume (Monte Carlo) : 151.4245 10 -Pocket volume (convex hull) : 2.0004 11 - Charge Score : 0 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr index 06b9d69b..4c296a8a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1371 HEADER 6 - Hydrophobicity Score : 3.6250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6250 -HEADER 9 - Real volume (approximation) : 148.1508 +HEADER 9 - Real volume (approximation) : 151.4245 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif index 6cb47d82..421e5e9b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 175: 6 - Hydrophobicity Score : 3.2222 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 293.6732 +9 - Pocket volume (Monte Carlo) : 301.3863 10 -Pocket volume (convex hull) : 25.9673 11 - Charge Score : -1 12 - Local hydrophobic density Score : 19.9048 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17072 O O . GLN E . 171 ? -58.017 -67.401 17.354 -1.21 0 E -ATOM 16425 C CG1 . VAL E . 88 ? -60.055 -65.642 11.750 0.00 0 E -ATOM 17090 C CB . SER E . 173 ? -54.331 -68.982 14.419 0.00 0 E -ATOM 17087 C CA . SER E . 173 ? -55.240 -70.030 15.059 0.00 0 E -ATOM 16426 C CG2 . VAL E . 88 ? -59.398 -67.430 10.149 0.00 0 E -ATOM 16612 C CD1 . LEU E . 111 ? -58.938 -71.813 10.998 0.00 0 E -ATOM 17074 C CG . GLN E . 171 ? -60.801 -69.711 16.116 0.00 0 E -ATOM 17073 C CB . GLN E . 171 ? -60.912 -68.264 16.584 0.00 0 E -ATOM 17081 O O . ASP E . 172 ? -57.288 -71.119 16.574 -1.07 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16109 C CD . PRO E . 45 ? -57.864 -61.270 12.930 0.00 0 E -ATOM 17091 O OG . SER E . 173 ? -53.254 -68.667 15.283 -0.14 0 E -ATOM 16107 C CB . PRO E . 45 ? -57.199 -60.859 15.171 0.00 0 E -ATOM 16424 C CB . VAL E . 88 ? -59.372 -65.934 10.424 0.00 0 E -ATOM 17077 N NE2 . GLN E . 171 ? -62.311 -69.252 14.269 0.00 0 E -ATOM 16611 C CG . LEU E . 111 ? -60.299 -71.185 10.709 0.00 0 E -ATOM 17065 C CB . ASP E . 170 ? -59.365 -63.866 18.744 0.00 0 E -ATOM 17068 O OD2 . ASP E . 170 ? -58.305 -61.756 18.974 -1.88 0 E -ATOM 16405 O O . ALA E . 85 ? -56.342 -67.233 9.047 0.00 0 E -ATOM 16406 C CB . ALA E . 85 ? -55.239 -70.179 9.031 0.00 0 E -ATOM 16423 O O . VAL E . 88 ? -58.990 -63.007 9.249 -1.07 0 E -ATOM 16098 C CD . ARG E . 44 ? -55.019 -61.210 8.142 0.00 0 E -ATOM 16096 C CB . ARG E . 44 ? -56.101 -59.955 10.049 0.00 0 E +ATOM 17072 O O . GLN L . 171 ? -58.017 -67.401 17.354 -1.21 0 L +ATOM 16425 C CG1 . VAL L . 88 ? -60.055 -65.642 11.750 0.00 0 L +ATOM 17090 C CB . SER L . 173 ? -54.331 -68.982 14.419 0.00 0 L +ATOM 17087 C CA . SER L . 173 ? -55.240 -70.030 15.059 0.00 0 L +ATOM 16426 C CG2 . VAL L . 88 ? -59.398 -67.430 10.149 0.00 0 L +ATOM 16612 C CD1 . LEU L . 111 ? -58.938 -71.813 10.998 0.00 0 L +ATOM 17074 C CG . GLN L . 171 ? -60.801 -69.711 16.116 0.00 0 L +ATOM 17073 C CB . GLN L . 171 ? -60.912 -68.264 16.584 0.00 0 L +ATOM 17081 O O . ASP L . 172 ? -57.288 -71.119 16.574 -1.07 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16109 C CD . PRO L . 45 ? -57.864 -61.270 12.930 0.00 0 L +ATOM 17091 O OG . SER L . 173 ? -53.254 -68.667 15.283 -0.14 0 L +ATOM 16107 C CB . PRO L . 45 ? -57.199 -60.859 15.171 0.00 0 L +ATOM 16424 C CB . VAL L . 88 ? -59.372 -65.934 10.424 0.00 0 L +ATOM 17077 N NE2 . GLN L . 171 ? -62.311 -69.252 14.269 0.00 0 L +ATOM 16611 C CG . LEU L . 111 ? -60.299 -71.185 10.709 0.00 0 L +ATOM 17065 C CB . ASP L . 170 ? -59.365 -63.866 18.744 0.00 0 L +ATOM 17068 O OD2 . ASP L . 170 ? -58.305 -61.756 18.974 -1.88 0 L +ATOM 16405 O O . ALA L . 85 ? -56.342 -67.233 9.047 0.00 0 L +ATOM 16406 C CB . ALA L . 85 ? -55.239 -70.179 9.031 0.00 0 L +ATOM 16423 O O . VAL L . 88 ? -58.990 -63.007 9.249 -1.07 0 L +ATOM 16098 C CD . ARG L . 44 ? -55.019 -61.210 8.142 0.00 0 L +ATOM 16096 C CB . ARG L . 44 ? -56.101 -59.955 10.049 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr index 86cb1a89..e47b2ad2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1370 HEADER 6 - Hydrophobicity Score : 3.2222 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 293.6732 +HEADER 9 - Real volume (approximation) : 301.3863 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 19.9048 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif index 4e619143..5d937923 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 176: 6 - Hydrophobicity Score : 11.3333 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 193.8252 +9 - Pocket volume (Monte Carlo) : 193.3103 10 -Pocket volume (convex hull) : 6.3957 11 - Charge Score : 0 12 - Local hydrophobic density Score : 5.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22162 O OD1 . ASP H . 178 ? 17.930 -16.606 -92.419 -6.17 0 H -ATOM 21743 C CE . LYS H . 120 ? 14.653 -11.095 -96.004 0.00 0 H -ATOM 22171 C CD2 . LEU H . 179 ? 13.054 -16.888 -92.515 0.00 0 H -ATOM 21741 C CG . LYS H . 120 ? 14.875 -10.631 -93.580 0.00 0 H -ATOM 21736 N N . LYS H . 120 ? 15.462 -11.641 -91.084 0.00 0 H -ATOM 22170 C CD1 . LEU H . 179 ? 13.232 -18.665 -94.268 0.00 0 H -ATOM 22163 O OD2 . ASP H . 178 ? 16.936 -18.491 -92.960 0.00 0 H -ATOM 21732 C CA . ALA H . 119 ? 16.887 -13.366 -90.197 0.00 0 H -ATOM 21728 O O . SER H . 118 ? 19.328 -12.314 -91.037 -0.81 0 H -ATOM 21757 O OG1 . THR H . 122 ? 11.279 -14.152 -92.989 -2.14 0 H -ATOM 21758 C CG2 . THR H . 122 ? 9.687 -14.816 -94.674 0.00 0 H -ATOM 21735 C CB . ALA H . 119 ? 16.242 -14.691 -89.848 0.00 0 H -ATOM 21739 O O . LYS H . 120 ? 12.932 -12.504 -90.906 0.00 0 H +ATOM 22162 O OD1 . ASP F . 178 ? 17.930 -16.606 -92.419 -6.17 0 F +ATOM 21743 C CE . LYS F . 120 ? 14.653 -11.095 -96.004 0.00 0 F +ATOM 22171 C CD2 . LEU F . 179 ? 13.054 -16.888 -92.515 0.00 0 F +ATOM 21741 C CG . LYS F . 120 ? 14.875 -10.631 -93.580 0.00 0 F +ATOM 21736 N N . LYS F . 120 ? 15.462 -11.641 -91.084 0.00 0 F +ATOM 22170 C CD1 . LEU F . 179 ? 13.232 -18.665 -94.268 0.00 0 F +ATOM 22163 O OD2 . ASP F . 178 ? 16.936 -18.491 -92.960 0.00 0 F +ATOM 21732 C CA . ALA F . 119 ? 16.887 -13.366 -90.197 0.00 0 F +ATOM 21728 O O . SER F . 118 ? 19.328 -12.314 -91.037 -0.81 0 F +ATOM 21757 O OG1 . THR F . 122 ? 11.279 -14.152 -92.989 -2.14 0 F +ATOM 21758 C CG2 . THR F . 122 ? 9.687 -14.816 -94.674 0.00 0 F +ATOM 21735 C CB . ALA F . 119 ? 16.242 -14.691 -89.848 0.00 0 F +ATOM 21739 O O . LYS F . 120 ? 12.932 -12.504 -90.906 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr index 0fa31850..ff30d5f0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2364 HEADER 6 - Hydrophobicity Score : 11.3333 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 193.8252 +HEADER 9 - Real volume (approximation) : 193.3103 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif index 2169962a..ed3d29c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 177: 6 - Hydrophobicity Score : -1.7500 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3750 -9 - Pocket volume (Monte Carlo) : 159.7710 +9 - Pocket volume (Monte Carlo) : 155.6770 10 -Pocket volume (convex hull) : 1.2732 11 - Charge Score : -1 12 - Local hydrophobic density Score : 8.0000 @@ -47,8 +47,8 @@ ATOM 5962 O OE1 . GLN B . 191 ? -15.667 -28.798 -17.585 -0.14 0 ATOM 5939 C CG2 . THR B . 188 ? -17.997 -28.313 -13.993 0.00 0 B ATOM 5923 O O . PRO B . 186 ? -12.863 -27.209 -11.572 -4.29 0 B ATOM 6215 O O . ASN B . 224 ? -11.166 -22.028 -12.887 -1.62 0 B -ATOM 22511 C C . ASP J . 3 ? -13.004 -20.975 -16.914 0.00 0 J -ATOM 22516 O OD2 . ASP J . 3 ? -9.767 -22.169 -16.291 0.00 0 J +ATOM 22511 C C . ASP I . 3 ? -13.004 -20.975 -16.914 0.00 0 I +ATOM 22516 O OD2 . ASP I . 3 ? -9.767 -22.169 -16.291 0.00 0 I ATOM 5499 C CB . TYR B . 133 ? -10.941 -25.248 -18.288 0.00 0 B ATOM 6212 N N . ASN B . 224 ? -9.068 -23.659 -13.506 0.00 0 B ATOM 6209 C CA . GLY B . 223 ? -8.544 -25.492 -15.009 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr index 67a8b1bb..300d2455 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2816 HEADER 6 - Hydrophobicity Score : -1.7500 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3750 -HEADER 9 - Real volume (approximation) : 159.7710 +HEADER 9 - Real volume (approximation) : 155.6770 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif index a1562d2f..009f8bf1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 178: 6 - Hydrophobicity Score : -11.4000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 377.3673 +9 - Pocket volume (Monte Carlo) : 385.4255 10 -Pocket volume (convex hull) : 18.5281 11 - Charge Score : 2 12 - Local hydrophobic density Score : 12.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20080 O OG . SER G . 127 ? -1.578 -28.278-105.309 0.00 0 G -ATOM 20075 N N . SER G . 127 ? 0.622 -29.422-104.185 0.00 0 G -ATOM 20073 C CB . SER G . 126 ? 0.480 -29.252-101.101 0.00 0 G -ATOM 22454 C C . ARG H . 218 ? -4.321 -34.814-102.566 0.00 0 H -ATOM 20079 C CB . SER G . 127 ? -0.529 -28.639-106.198 0.00 0 G -ATOM 22456 C CB . ARG H . 218 ? -5.847 -35.172-104.529 0.00 0 H -ATOM 22448 O O . PRO H . 217 ? -7.868 -33.730-103.276 -0.81 0 H -ATOM 20070 C CA . SER G . 126 ? 1.171 -30.278-101.996 0.00 0 G -ATOM 22441 O O . VAL H . 216 ? -7.343 -32.183-100.555 -4.29 0 H -ATOM 22455 O O . ARG H . 218 ? -3.228 -35.381-102.518 -7.90 0 H -ATOM 20058 O O . PRO G . 124 ? 2.055 -33.761 -99.348 0.00 0 G -ATOM 21816 O O . ALA H . 130 ? -2.417 -35.810 -98.143 -1.07 0 H -ATOM 20060 C CG . PRO G . 124 ? 0.461 -36.363-100.680 0.00 0 G -ATOM 21813 N N . ALA H . 130 ? -3.166 -33.324 -97.292 -2.19 0 H -ATOM 20065 O O . PRO G . 125 ? 2.167 -32.832-102.359 -1.88 0 G -ATOM 21817 C CB . ALA H . 130 ? -4.926 -33.958 -98.873 0.00 0 H -ATOM 22442 C CB . VAL H . 216 ? -9.362 -29.988-101.644 0.00 0 H -ATOM 21801 O O . PRO H . 128 ? -0.670 -30.056 -97.673 -2.14 0 H -ATOM 21803 C CG . PRO H . 128 ? -2.796 -27.540 -99.191 0.00 0 H -ATOM 22444 C CG2 . VAL H . 216 ? -9.508 -28.496-101.375 0.00 0 H -ATOM 21802 C CB . PRO H . 128 ? -3.334 -28.419 -98.107 0.00 0 H -ATOM 22438 N N . VAL H . 216 ? -8.516 -30.005 -99.328 0.00 0 H -ATOM 22424 O O . LYS H . 214 ? -7.630 -26.739 -98.477 -2.95 0 H +ATOM 20080 O OG . SER E . 127 ? -1.578 -28.278-105.309 0.00 0 E +ATOM 20075 N N . SER E . 127 ? 0.622 -29.422-104.185 0.00 0 E +ATOM 20073 C CB . SER E . 126 ? 0.480 -29.252-101.101 0.00 0 E +ATOM 22454 C C . ARG F . 218 ? -4.321 -34.814-102.566 0.00 0 F +ATOM 20079 C CB . SER E . 127 ? -0.529 -28.639-106.198 0.00 0 E +ATOM 22456 C CB . ARG F . 218 ? -5.847 -35.172-104.529 0.00 0 F +ATOM 22448 O O . PRO F . 217 ? -7.868 -33.730-103.276 -0.81 0 F +ATOM 20070 C CA . SER E . 126 ? 1.171 -30.278-101.996 0.00 0 E +ATOM 22441 O O . VAL F . 216 ? -7.343 -32.183-100.555 -4.29 0 F +ATOM 22455 O O . ARG F . 218 ? -3.228 -35.381-102.518 -7.90 0 F +ATOM 20058 O O . PRO E . 124 ? 2.055 -33.761 -99.348 0.00 0 E +ATOM 21816 O O . ALA F . 130 ? -2.417 -35.810 -98.143 -1.07 0 F +ATOM 20060 C CG . PRO E . 124 ? 0.461 -36.363-100.680 0.00 0 E +ATOM 21813 N N . ALA F . 130 ? -3.166 -33.324 -97.292 -2.19 0 F +ATOM 20065 O O . PRO E . 125 ? 2.167 -32.832-102.359 -1.88 0 E +ATOM 21817 C CB . ALA F . 130 ? -4.926 -33.958 -98.873 0.00 0 F +ATOM 22442 C CB . VAL F . 216 ? -9.362 -29.988-101.644 0.00 0 F +ATOM 21801 O O . PRO F . 128 ? -0.670 -30.056 -97.673 -2.14 0 F +ATOM 21803 C CG . PRO F . 128 ? -2.796 -27.540 -99.191 0.00 0 F +ATOM 22444 C CG2 . VAL F . 216 ? -9.508 -28.496-101.375 0.00 0 F +ATOM 21802 C CB . PRO F . 128 ? -3.334 -28.419 -98.107 0.00 0 F +ATOM 22438 N N . VAL F . 216 ? -8.516 -30.005 -99.328 0.00 0 F +ATOM 22424 O O . LYS F . 214 ? -7.630 -26.739 -98.477 -2.95 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr index d8ba8c95..217531d4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2318 HEADER 6 - Hydrophobicity Score : -11.4000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 377.3673 +HEADER 9 - Real volume (approximation) : 385.4255 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif index 18fb878b..5ba52f5b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 179: 6 - Hydrophobicity Score : 1.5556 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.2222 -9 - Pocket volume (Monte Carlo) : 477.0098 +9 - Pocket volume (Monte Carlo) : 470.7234 10 -Pocket volume (convex hull) : 29.5881 11 - Charge Score : -3 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr index 22df56c9..ee1c7902 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763 HEADER 6 - Hydrophobicity Score : 1.5556 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.2222 -HEADER 9 - Real volume (approximation) : 477.0098 +HEADER 9 - Real volume (approximation) : 470.7234 HEADER 10 - Charge Score : -3 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif index caeeb2e5..1831a967 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 17: 6 - Hydrophobicity Score : 18.0769 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 230.6282 +9 - Pocket volume (Monte Carlo) : 226.7377 10 -Pocket volume (convex hull) : 21.9927 11 - Charge Score : 0 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr index 6f293edf..687a12f7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1070 HEADER 6 - Hydrophobicity Score : 18.0769 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 230.6282 +HEADER 9 - Real volume (approximation) : 226.7377 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif index 2aef81a5..4358d28e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 180: 6 - Hydrophobicity Score : 64.3333 7 - Polarity Score : 1 8 - Amino Acid based volume Score : 4.8333 -9 - Pocket volume (Monte Carlo) : 194.5799 +9 - Pocket volume (Monte Carlo) : 196.0035 10 -Pocket volume (convex hull) : 3.2312 11 - Charge Score : 1 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr index 4e907991..62ff9800 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3202 HEADER 6 - Hydrophobicity Score : 64.3333 HEADER 7 - Polarity Score : 1 HEADER 8 - Volume Score : 4.8333 -HEADER 9 - Real volume (approximation) : 194.5799 +HEADER 9 - Real volume (approximation) : 196.0035 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif index 275a0a04..98dc7acf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 181: 6 - Hydrophobicity Score : 30.2500 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5833 -9 - Pocket volume (Monte Carlo) : 215.4965 +9 - Pocket volume (Monte Carlo) : 217.4755 10 -Pocket volume (convex hull) : 19.9246 11 - Charge Score : -1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr index 5de57c83..afe0a860 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1332 HEADER 6 - Hydrophobicity Score : 30.2500 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5833 -HEADER 9 - Real volume (approximation) : 215.4965 +HEADER 9 - Real volume (approximation) : 217.4755 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif index 8b4febbe..2bd8d08f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 182: 6 - Hydrophobicity Score : 8.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 126.0521 +9 - Pocket volume (Monte Carlo) : 127.4012 10 -Pocket volume (convex hull) : 1.8711 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,7 +39,7 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F ATOM 7534 O O . ASN B . 397 ? 12.298 0.801 -42.790 -1.07 0 B ATOM 7536 C CG . ASN B . 397 ? 8.696 1.658 -42.851 0.00 0 B ATOM 7537 O OD1 . ASN B . 397 ? 7.800 0.992 -42.313 -2.28 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr index 97cc399c..624775e3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0992 HEADER 6 - Hydrophobicity Score : 8.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 126.0521 +HEADER 9 - Real volume (approximation) : 127.4012 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif index 0a8e46bf..bb67a313 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 183: 6 - Hydrophobicity Score : 11.2222 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.4444 -9 - Pocket volume (Monte Carlo) : 450.0676 +9 - Pocket volume (Monte Carlo) : 438.2266 10 -Pocket volume (convex hull) : 53.9156 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr index 7edc113e..83260378 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2008 HEADER 6 - Hydrophobicity Score : 11.2222 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.4444 -HEADER 9 - Real volume (approximation) : 450.0676 +HEADER 9 - Real volume (approximation) : 438.2266 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif index b2512b91..276ada98 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 184: 6 - Hydrophobicity Score : 9.0833 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5833 -9 - Pocket volume (Monte Carlo) : 455.5120 +9 - Pocket volume (Monte Carlo) : 455.5119 10 -Pocket volume (convex hull) : 62.5417 11 - Charge Score : 3 12 - Local hydrophobic density Score : 12.4000 @@ -39,33 +39,33 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19813 C CZ . PHE G . 92 ? 16.457 -27.552 -65.458 0.00 0 G -ATOM 21120 N NE2 . GLN H . 39 ? 14.253 -23.538 -68.357 -2.19 0 H -ATOM 21154 C CA . GLY H . 44 ? 19.485 -26.698 -68.278 0.00 0 H -ATOM 19790 C CD1 . ILE G . 90 ? 12.804 -29.380 -68.047 0.00 0 G -ATOM 19921 N N . GLY G . 106 ? 18.748 -31.200 -65.075 -3.70 0 G -ATOM 21135 O O . PRO H . 41 ? 16.663 -27.445 -73.731 0.00 0 H -ATOM 21153 N N . GLY H . 44 ? 19.984 -26.864 -69.643 -0.42 0 H -ATOM 19811 C CE1 . PHE G . 92 ? 17.643 -27.998 -64.896 0.00 0 G -ATOM 21142 O O . GLY H . 42 ? 21.106 -29.153 -72.956 0.00 0 H -ATOM 21141 C C . GLY H . 42 ? 20.410 -28.154 -73.099 0.00 0 H -ATOM 21140 C CA . GLY H . 42 ? 19.315 -28.140 -74.157 0.00 0 H -ATOM 19788 C CG1 . ILE G . 90 ? 12.165 -30.250 -66.979 0.00 0 G -ATOM 19936 C CB . LYS G . 108 ? 12.342 -35.034 -67.544 0.00 0 G -ATOM 19938 C CD . LYS G . 108 ? 11.555 -34.105 -69.720 0.00 0 G -ATOM 19789 C CG2 . ILE G . 90 ? 14.213 -30.579 -65.558 0.00 0 G -ATOM 21124 O O . ARG H . 40 ? 18.415 -25.000 -72.357 0.00 0 H -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 21118 C CD . GLN H . 39 ? 14.958 -23.148 -69.410 0.00 0 H -ATOM 21117 C CG . GLN H . 39 ? 16.449 -23.019 -69.207 0.00 0 H -ATOM 19173 O O . PRO G . 9 ? 15.453 -36.563 -66.935 -0.40 0 G -ATOM 19932 N N . LYS G . 108 ? 13.731 -35.081 -65.523 0.00 0 G -ATOM 19924 O O . GLY G . 106 ? 18.004 -33.890 -65.025 -1.07 0 G -ATOM 19920 C CB . ALA G . 105 ? 21.653 -31.924 -66.504 0.00 0 G -ATOM 21145 C C . HIS H . 43 ? 21.261 -26.651 -69.958 0.00 0 H -ATOM 21144 C CA . HIS H . 43 ? 21.672 -26.949 -71.386 0.00 0 H -ATOM 21146 O O . HIS H . 43 ? 22.091 -26.238 -69.141 -3.21 0 H -ATOM 21149 N ND1 . HIS H . 43 ? 24.753 -26.917 -72.946 -2.35 0 H -ATOM 19923 C C . GLY G . 106 ? 17.269 -33.121 -64.400 0.00 0 G -ATOM 19922 C CA . GLY G . 106 ? 17.565 -31.631 -64.332 0.00 0 G +ATOM 19813 C CZ . PHE E . 92 ? 16.457 -27.552 -65.458 0.00 0 E +ATOM 21120 N NE2 . GLN F . 39 ? 14.253 -23.538 -68.357 -2.19 0 F +ATOM 21154 C CA . GLY F . 44 ? 19.485 -26.698 -68.278 0.00 0 F +ATOM 19790 C CD1 . ILE E . 90 ? 12.804 -29.380 -68.047 0.00 0 E +ATOM 19921 N N . GLY E . 106 ? 18.748 -31.200 -65.075 -3.70 0 E +ATOM 21135 O O . PRO F . 41 ? 16.663 -27.445 -73.731 0.00 0 F +ATOM 21153 N N . GLY F . 44 ? 19.984 -26.864 -69.643 -0.42 0 F +ATOM 19811 C CE1 . PHE E . 92 ? 17.643 -27.998 -64.896 0.00 0 E +ATOM 21142 O O . GLY F . 42 ? 21.106 -29.153 -72.956 0.00 0 F +ATOM 21141 C C . GLY F . 42 ? 20.410 -28.154 -73.099 0.00 0 F +ATOM 21140 C CA . GLY F . 42 ? 19.315 -28.140 -74.157 0.00 0 F +ATOM 19788 C CG1 . ILE E . 90 ? 12.165 -30.250 -66.979 0.00 0 E +ATOM 19936 C CB . LYS E . 108 ? 12.342 -35.034 -67.544 0.00 0 E +ATOM 19938 C CD . LYS E . 108 ? 11.555 -34.105 -69.720 0.00 0 E +ATOM 19789 C CG2 . ILE E . 90 ? 14.213 -30.579 -65.558 0.00 0 E +ATOM 21124 O O . ARG F . 40 ? 18.415 -25.000 -72.357 0.00 0 F +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 21118 C CD . GLN F . 39 ? 14.958 -23.148 -69.410 0.00 0 F +ATOM 21117 C CG . GLN F . 39 ? 16.449 -23.019 -69.207 0.00 0 F +ATOM 19173 O O . PRO E . 9 ? 15.453 -36.563 -66.935 -0.40 0 E +ATOM 19932 N N . LYS E . 108 ? 13.731 -35.081 -65.523 0.00 0 E +ATOM 19924 O O . GLY E . 106 ? 18.004 -33.890 -65.025 -1.07 0 E +ATOM 19920 C CB . ALA E . 105 ? 21.653 -31.924 -66.504 0.00 0 E +ATOM 21145 C C . HIS F . 43 ? 21.261 -26.651 -69.958 0.00 0 F +ATOM 21144 C CA . HIS F . 43 ? 21.672 -26.949 -71.386 0.00 0 F +ATOM 21146 O O . HIS F . 43 ? 22.091 -26.238 -69.141 -3.21 0 F +ATOM 21149 N ND1 . HIS F . 43 ? 24.753 -26.917 -72.946 -2.35 0 F +ATOM 19923 C C . GLY E . 106 ? 17.269 -33.121 -64.400 0.00 0 E +ATOM 19922 C CA . GLY E . 106 ? 17.565 -31.631 -64.332 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr index e432c845..bbbe9f99 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2029 HEADER 6 - Hydrophobicity Score : 9.0833 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5833 -HEADER 9 - Real volume (approximation) : 455.5120 +HEADER 9 - Real volume (approximation) : 455.5119 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 12.4000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif index 18482f3d..8b38aa2d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 185: 6 - Hydrophobicity Score : 8.1429 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 202.2893 +9 - Pocket volume (Monte Carlo) : 200.9607 10 -Pocket volume (convex hull) : 9.1025 11 - Charge Score : -1 12 - Local hydrophobic density Score : 3.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18148 O OG . SER F . 88 ? -65.585 -42.226 29.041 0.00 0 F -ATOM 18788 C CD2 . LEU F . 175 ? -62.469 -48.601 30.594 0.00 0 F -ATOM 18363 O O . VAL F . 116 ? -61.378 -42.247 28.863 -6.43 0 F -ATOM 18810 O OD1 . ASP F . 178 ? -63.775 -45.737 36.064 0.00 0 F -ATOM 18373 N N . SER F . 118 ? -60.044 -40.975 33.285 -2.19 0 F -ATOM 17566 C CG . PRO F . 14 ? -62.526 -37.718 31.270 0.00 0 F -ATOM 18378 O OG . SER F . 118 ? -61.999 -39.376 35.058 -2.28 0 F -ATOM 18377 C CB . SER F . 118 ? -60.969 -40.268 35.456 0.00 0 F -ATOM 18368 C CA . SER F . 117 ? -59.704 -41.724 31.001 0.00 0 F -ATOM 18372 O OG . SER F . 117 ? -58.879 -43.605 32.295 -4.69 0 F -ATOM 18787 C CD1 . LEU F . 175 ? -60.484 -49.501 31.801 0.00 0 F -ATOM 18786 C CG . LEU F . 175 ? -62.001 -49.408 31.795 0.00 0 F -ATOM 18805 C CA . ASP F . 178 ? -61.209 -47.119 36.150 0.00 0 F -ATOM 18809 C CG . ASP F . 178 ? -62.844 -45.287 36.768 0.00 0 F -ATOM 18811 O OD2 . ASP F . 178 ? -63.042 -44.578 37.781 -0.81 0 F -ATOM 18808 C CB . ASP F . 178 ? -61.412 -45.623 36.378 0.00 0 F -ATOM 18807 O O . ASP F . 178 ? -58.958 -46.626 35.479 -1.07 0 F +ATOM 18148 O OG . SER H . 88 ? -65.585 -42.226 29.041 0.00 0 H +ATOM 18788 C CD2 . LEU H . 175 ? -62.469 -48.601 30.594 0.00 0 H +ATOM 18363 O O . VAL H . 116 ? -61.378 -42.247 28.863 -6.43 0 H +ATOM 18810 O OD1 . ASP H . 178 ? -63.775 -45.737 36.064 0.00 0 H +ATOM 18373 N N . SER H . 118 ? -60.044 -40.975 33.285 -2.19 0 H +ATOM 17566 C CG . PRO H . 14 ? -62.526 -37.718 31.270 0.00 0 H +ATOM 18378 O OG . SER H . 118 ? -61.999 -39.376 35.058 -2.28 0 H +ATOM 18377 C CB . SER H . 118 ? -60.969 -40.268 35.456 0.00 0 H +ATOM 18368 C CA . SER H . 117 ? -59.704 -41.724 31.001 0.00 0 H +ATOM 18372 O OG . SER H . 117 ? -58.879 -43.605 32.295 -4.69 0 H +ATOM 18787 C CD1 . LEU H . 175 ? -60.484 -49.501 31.801 0.00 0 H +ATOM 18786 C CG . LEU H . 175 ? -62.001 -49.408 31.795 0.00 0 H +ATOM 18805 C CA . ASP H . 178 ? -61.209 -47.119 36.150 0.00 0 H +ATOM 18809 C CG . ASP H . 178 ? -62.844 -45.287 36.768 0.00 0 H +ATOM 18811 O OD2 . ASP H . 178 ? -63.042 -44.578 37.781 -0.81 0 H +ATOM 18808 C CB . ASP H . 178 ? -61.412 -45.623 36.378 0.00 0 H +ATOM 18807 O O . ASP H . 178 ? -58.958 -46.626 35.479 -1.07 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr index 0ad861e1..4180a4dc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763 HEADER 6 - Hydrophobicity Score : 8.1429 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 202.2893 +HEADER 9 - Real volume (approximation) : 200.9607 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif index 001e9811..556b6551 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 186: 6 - Hydrophobicity Score : 15.5556 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2222 -9 - Pocket volume (Monte Carlo) : 313.9147 +9 - Pocket volume (Monte Carlo) : 314.6077 10 -Pocket volume (convex hull) : 15.8742 11 - Charge Score : 0 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr index 2d3acd8f..d4170a22 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0931 HEADER 6 - Hydrophobicity Score : 15.5556 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2222 -HEADER 9 - Real volume (approximation) : 313.9147 +HEADER 9 - Real volume (approximation) : 314.6077 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif index fee48f26..249568a2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 187: 6 - Hydrophobicity Score : -1.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 183.8092 +9 - Pocket volume (Monte Carlo) : 184.6889 10 -Pocket volume (convex hull) : 5.6011 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr index 4fb5fc06..017ed352 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1644 HEADER 6 - Hydrophobicity Score : -1.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 183.8092 +HEADER 9 - Real volume (approximation) : 184.6889 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif index 3accc788..f51ee1a1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 188: 6 - Hydrophobicity Score : 22.3333 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.4000 -9 - Pocket volume (Monte Carlo) : 437.5540 +9 - Pocket volume (Monte Carlo) : 444.8919 10 -Pocket volume (convex hull) : 65.2943 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 @@ -39,35 +39,35 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17400 N NZ . LYS E . 212 ? -64.065 -80.085 37.607 -1.01 0 E -ATOM 18496 O O . GLN F . 136 ? -58.600 -83.688 36.108 -7.50 0 F -ATOM 18507 O OG1 . THR F . 137 ? -59.442 -81.306 33.225 -7.50 0 F -ATOM 18493 N N . GLN F . 136 ? -57.568 -82.073 38.078 -1.09 0 F -ATOM 18491 O O . ALA F . 135 ? -56.427 -80.233 38.722 -4.69 0 F -ATOM 18526 O O . MET F . 140 ? -54.411 -80.818 34.941 -2.14 0 F -ATOM 18543 O OG1 . THR F . 142 ? -55.557 -75.740 33.919 0.00 0 F -ATOM 18494 C CA . GLN F . 136 ? -56.777 -82.340 36.870 0.00 0 F -ATOM 18490 C C . ALA F . 135 ? -57.288 -81.087 38.933 0.00 0 F -ATOM 18538 N N . THR F . 142 ? -53.793 -76.755 35.897 -1.09 0 F -ATOM 18492 C CB . ALA F . 135 ? -59.242 -80.038 40.108 0.00 0 F -ATOM 16674 O O . VAL E . 120 ? -62.165 -76.724 35.313 -6.43 0 E -ATOM 16682 C CB . SER E . 121 ? -59.615 -74.402 35.787 0.00 0 E -ATOM 16667 O O . THR E . 119 ? -61.217 -75.329 31.637 0.00 0 E -ATOM 16668 C CB . THR E . 119 ? -60.597 -77.926 30.326 0.00 0 E -ATOM 16683 O OG . SER E . 121 ? -58.590 -74.644 36.717 -6.43 0 E -ATOM 17404 O O . SER E . 213 ? -64.659 -75.656 43.996 0.00 0 E -ATOM 16687 O O . ILE E . 122 ? -60.046 -72.764 41.178 -4.29 0 E -ATOM 17411 C CB . PHE E . 214 ? -63.599 -72.680 45.583 0.00 0 E -ATOM 17413 C CD1 . PHE E . 214 ? -61.617 -72.806 47.125 0.00 0 E -ATOM 16690 C CG2 . ILE E . 122 ? -62.947 -73.514 41.196 0.00 0 E -ATOM 18481 C CB . SER F . 133 ? -59.495 -79.016 45.185 0.00 0 F -ATOM 16684 N N . ILE E . 122 ? -61.221 -73.231 38.640 -1.09 0 E -ATOM 18482 O OG . SER F . 133 ? -60.564 -78.388 45.866 -4.43 0 F -ATOM 18473 N N . GLY F . 132 ? -57.049 -74.672 45.280 -3.28 0 F -ATOM 17399 C CE . LYS E . 212 ? -63.563 -78.689 37.521 0.00 0 E -ATOM 17398 C CD . LYS E . 212 ? -64.296 -77.771 38.488 0.00 0 E -ATOM 18470 C CB . PRO F . 131 ? -55.820 -75.718 42.433 0.00 0 F -ATOM 18541 O O . THR F . 142 ? -54.135 -74.471 37.781 -2.14 0 F -ATOM 16679 C CA . SER E . 121 ? -60.976 -74.389 36.474 0.00 0 E -ATOM 18477 N N . SER F . 133 ? -57.992 -77.193 45.834 -1.09 0 F +ATOM 17400 N NZ . LYS L . 212 ? -64.065 -80.085 37.607 -1.01 0 L +ATOM 18496 O O . GLN H . 136 ? -58.600 -83.688 36.108 -7.50 0 H +ATOM 18507 O OG1 . THR H . 137 ? -59.442 -81.306 33.225 -7.50 0 H +ATOM 18493 N N . GLN H . 136 ? -57.568 -82.073 38.078 -1.09 0 H +ATOM 18491 O O . ALA H . 135 ? -56.427 -80.233 38.722 -4.69 0 H +ATOM 18526 O O . MET H . 140 ? -54.411 -80.818 34.941 -2.14 0 H +ATOM 18543 O OG1 . THR H . 142 ? -55.557 -75.740 33.919 0.00 0 H +ATOM 18494 C CA . GLN H . 136 ? -56.777 -82.340 36.870 0.00 0 H +ATOM 18490 C C . ALA H . 135 ? -57.288 -81.087 38.933 0.00 0 H +ATOM 18538 N N . THR H . 142 ? -53.793 -76.755 35.897 -1.09 0 H +ATOM 18492 C CB . ALA H . 135 ? -59.242 -80.038 40.108 0.00 0 H +ATOM 16674 O O . VAL L . 120 ? -62.165 -76.724 35.313 -6.43 0 L +ATOM 16682 C CB . SER L . 121 ? -59.615 -74.402 35.787 0.00 0 L +ATOM 16667 O O . THR L . 119 ? -61.217 -75.329 31.637 0.00 0 L +ATOM 16668 C CB . THR L . 119 ? -60.597 -77.926 30.326 0.00 0 L +ATOM 16683 O OG . SER L . 121 ? -58.590 -74.644 36.717 -6.43 0 L +ATOM 17404 O O . SER L . 213 ? -64.659 -75.656 43.996 0.00 0 L +ATOM 16687 O O . ILE L . 122 ? -60.046 -72.764 41.178 -4.29 0 L +ATOM 17411 C CB . PHE L . 214 ? -63.599 -72.680 45.583 0.00 0 L +ATOM 17413 C CD1 . PHE L . 214 ? -61.617 -72.806 47.125 0.00 0 L +ATOM 16690 C CG2 . ILE L . 122 ? -62.947 -73.514 41.196 0.00 0 L +ATOM 18481 C CB . SER H . 133 ? -59.495 -79.016 45.185 0.00 0 H +ATOM 16684 N N . ILE L . 122 ? -61.221 -73.231 38.640 -1.09 0 L +ATOM 18482 O OG . SER H . 133 ? -60.564 -78.388 45.866 -4.43 0 H +ATOM 18473 N N . GLY H . 132 ? -57.049 -74.672 45.280 -3.28 0 H +ATOM 17399 C CE . LYS L . 212 ? -63.563 -78.689 37.521 0.00 0 L +ATOM 17398 C CD . LYS L . 212 ? -64.296 -77.771 38.488 0.00 0 L +ATOM 18470 C CB . PRO H . 131 ? -55.820 -75.718 42.433 0.00 0 H +ATOM 18541 O O . THR H . 142 ? -54.135 -74.471 37.781 -2.14 0 H +ATOM 16679 C CA . SER L . 121 ? -60.976 -74.389 36.474 0.00 0 L +ATOM 18477 N N . SER H . 133 ? -57.992 -77.193 45.834 -1.09 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr index 06eeedc0..273ebc89 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2093 HEADER 6 - Hydrophobicity Score : 22.3333 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.4000 -HEADER 9 - Real volume (approximation) : 437.5540 +HEADER 9 - Real volume (approximation) : 444.8919 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif index 9abbbc57..07b78dc0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 189: 6 - Hydrophobicity Score : 8.7500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 231.3738 +9 - Pocket volume (Monte Carlo) : 236.3304 10 -Pocket volume (convex hull) : 3.8938 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr index 6cc9c66a..84bbe762 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 1.0000 HEADER 6 - Hydrophobicity Score : 8.7500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 231.3738 +HEADER 9 - Real volume (approximation) : 236.3304 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif index 17aa3158..f39e00e7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 18: 6 - Hydrophobicity Score : 31.7895 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.8947 -9 - Pocket volume (Monte Carlo) : 776.6262 +9 - Pocket volume (Monte Carlo) : 758.7556 10 -Pocket volume (convex hull) : 129.9373 11 - Charge Score : 2 12 - Local hydrophobic density Score : 12.6957 diff --git a/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr index 2e40e236..0d71a3ca 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1271 HEADER 6 - Hydrophobicity Score : 31.7895 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.8947 -HEADER 9 - Real volume (approximation) : 776.6262 +HEADER 9 - Real volume (approximation) : 758.7556 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 12.6957 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif index 5ac9ca65..68eca00f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 190: 6 - Hydrophobicity Score : 14.1111 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.4444 -9 - Pocket volume (Monte Carlo) : 477.3897 +9 - Pocket volume (Monte Carlo) : 469.4214 10 -Pocket volume (convex hull) : 42.1543 11 - Charge Score : -1 12 - Local hydrophobic density Score : 17.8095 @@ -39,24 +39,24 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20877 O O . ALA H . 9 ? 10.962 -9.238 -77.548 0.00 0 H -ATOM 20878 C CB . ALA H . 9 ? 10.020 -12.071 -76.546 0.00 0 H -ATOM 21987 C CG . PRO H . 154 ? 5.721 -14.919 -81.221 0.00 0 H -ATOM 20894 C CD1 . LEU H . 11 ? 11.394 -10.381 -82.846 0.00 0 H -ATOM 21971 C CG . PRO H . 152 ? 9.344 -12.885 -84.636 0.00 0 H -ATOM 22368 C CB . ALA H . 206 ? 6.045 -10.544 -85.525 0.00 0 H -ATOM 21988 C CD . PRO H . 154 ? 6.764 -15.326 -82.208 0.00 0 H -ATOM 20895 C CD2 . LEU H . 11 ? 12.554 -12.427 -81.978 0.00 0 H -ATOM 21710 O OG1 . THR H . 115 ? 14.576 -14.399 -80.646 -1.07 0 H -ATOM 21697 O OG . SER H . 113 ? 11.778 -15.163 -75.600 -0.81 0 H -ATOM 21696 C CB . SER H . 113 ? 12.945 -15.837 -75.173 0.00 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H -ATOM 21978 C CG . GLU H . 153 ? 8.855 -19.224 -81.006 0.00 0 H -ATOM 20893 C CG . LEU H . 11 ? 12.546 -10.906 -81.998 0.00 0 H -ATOM 21977 C CB . GLU H . 153 ? 9.254 -17.888 -81.631 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 21979 C CD . GLU H . 153 ? 9.152 -20.431 -81.893 0.00 0 H -ATOM 21980 O OE1 . GLU H . 153 ? 10.028 -20.334 -82.781 0.00 0 H -ATOM 21970 C CB . PRO H . 152 ? 10.368 -13.962 -84.442 0.00 0 H -ATOM 21973 N N . GLU H . 153 ? 9.268 -16.433 -83.633 0.00 0 H +ATOM 20877 O O . ALA F . 9 ? 10.962 -9.238 -77.548 0.00 0 F +ATOM 20878 C CB . ALA F . 9 ? 10.020 -12.071 -76.546 0.00 0 F +ATOM 21987 C CG . PRO F . 154 ? 5.721 -14.919 -81.221 0.00 0 F +ATOM 20894 C CD1 . LEU F . 11 ? 11.394 -10.381 -82.846 0.00 0 F +ATOM 21971 C CG . PRO F . 152 ? 9.344 -12.885 -84.636 0.00 0 F +ATOM 22368 C CB . ALA F . 206 ? 6.045 -10.544 -85.525 0.00 0 F +ATOM 21988 C CD . PRO F . 154 ? 6.764 -15.326 -82.208 0.00 0 F +ATOM 20895 C CD2 . LEU F . 11 ? 12.554 -12.427 -81.978 0.00 0 F +ATOM 21710 O OG1 . THR F . 115 ? 14.576 -14.399 -80.646 -1.07 0 F +ATOM 21697 O OG . SER F . 113 ? 11.778 -15.163 -75.600 -0.81 0 F +ATOM 21696 C CB . SER F . 113 ? 12.945 -15.837 -75.173 0.00 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F +ATOM 21978 C CG . GLU F . 153 ? 8.855 -19.224 -81.006 0.00 0 F +ATOM 20893 C CG . LEU F . 11 ? 12.546 -10.906 -81.998 0.00 0 F +ATOM 21977 C CB . GLU F . 153 ? 9.254 -17.888 -81.631 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 21979 C CD . GLU F . 153 ? 9.152 -20.431 -81.893 0.00 0 F +ATOM 21980 O OE1 . GLU F . 153 ? 10.028 -20.334 -82.781 0.00 0 F +ATOM 21970 C CB . PRO F . 152 ? 10.368 -13.962 -84.442 0.00 0 F +ATOM 21973 N N . GLU F . 153 ? 9.268 -16.433 -83.633 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr index 550265b4..cdf23668 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2474 HEADER 6 - Hydrophobicity Score : 14.1111 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.4444 -HEADER 9 - Real volume (approximation) : 477.3897 +HEADER 9 - Real volume (approximation) : 469.4214 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 17.8095 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif index e66c4c08..4e941c1a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 191: 6 - Hydrophobicity Score : -7.0909 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.3636 -9 - Pocket volume (Monte Carlo) : 319.9542 +9 - Pocket volume (Monte Carlo) : 326.3083 10 -Pocket volume (convex hull) : 19.6318 11 - Charge Score : -1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr index cb74a2f4..1aa55498 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2416 HEADER 6 - Hydrophobicity Score : -7.0909 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.3636 -HEADER 9 - Real volume (approximation) : 319.9542 +HEADER 9 - Real volume (approximation) : 326.3083 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif index d074d3c0..07fd779a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 192: 6 - Hydrophobicity Score : -3.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 274.5757 +9 - Pocket volume (Monte Carlo) : 283.0289 10 -Pocket volume (convex hull) : 14.4089 11 - Charge Score : 2 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr index e7749945..aef45a02 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4047 HEADER 6 - Hydrophobicity Score : -3.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 274.5757 +HEADER 9 - Real volume (approximation) : 283.0289 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif index 6f87d15f..14e2dfb4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 193: 6 - Hydrophobicity Score : -3.1000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 2.7000 -9 - Pocket volume (Monte Carlo) : 313.0151 +9 - Pocket volume (Monte Carlo) : 306.0427 10 -Pocket volume (convex hull) : 15.2886 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr index 3a0b9bc7..7e68fa94 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3290 HEADER 6 - Hydrophobicity Score : -3.1000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 2.7000 -HEADER 9 - Real volume (approximation) : 313.0151 +HEADER 9 - Real volume (approximation) : 306.0427 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif index 63c21348..7218c8a0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 194: 6 - Hydrophobicity Score : -29.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 132.5270 +9 - Pocket volume (Monte Carlo) : 132.5907 10 -Pocket volume (convex hull) : 0.8251 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20223 C CD . PRO G . 146 ? 6.613 -47.224 -74.555 0.00 0 G -ATOM 20222 C CG . PRO G . 146 ? 7.765 -47.089 -73.611 0.00 0 G -ATOM 20691 C CB . LYS G . 204 ? 9.553 -51.662 -78.142 0.00 0 G -ATOM 20684 C CD2 . HIS G . 203 ? 7.490 -46.623 -78.864 0.00 0 G -ATOM 20237 C CB . ASP G . 148 ? 10.699 -44.643 -75.869 0.00 0 G -ATOM 20693 C CD . LYS G . 204 ? 12.077 -51.465 -78.342 0.00 0 G -ATOM 20240 O OD2 . ASP G . 148 ? 12.221 -45.165 -74.170 -0.54 0 G -ATOM 20236 O O . ASP G . 148 ? 10.518 -45.504 -78.399 -5.76 0 G -ATOM 20687 N N . LYS G . 204 ? 8.363 -50.042 -79.579 0.00 0 G -ATOM 20238 C CG . ASP G . 148 ? 12.071 -44.687 -75.312 0.00 0 G -ATOM 20695 N NZ . LYS G . 204 ? 14.460 -50.940 -78.846 0.00 0 G -ATOM 20239 O OD1 . ASP G . 148 ? 12.995 -44.244 -76.018 -4.69 0 G -ATOM 20686 N NE2 . HIS G . 203 ? 6.711 -46.471 -77.780 -1.09 0 G +ATOM 20223 C CD . PRO E . 146 ? 6.613 -47.224 -74.555 0.00 0 E +ATOM 20222 C CG . PRO E . 146 ? 7.765 -47.089 -73.611 0.00 0 E +ATOM 20691 C CB . LYS E . 204 ? 9.553 -51.662 -78.142 0.00 0 E +ATOM 20684 C CD2 . HIS E . 203 ? 7.490 -46.623 -78.864 0.00 0 E +ATOM 20237 C CB . ASP E . 148 ? 10.699 -44.643 -75.869 0.00 0 E +ATOM 20693 C CD . LYS E . 204 ? 12.077 -51.465 -78.342 0.00 0 E +ATOM 20240 O OD2 . ASP E . 148 ? 12.221 -45.165 -74.170 -0.54 0 E +ATOM 20236 O O . ASP E . 148 ? 10.518 -45.504 -78.399 -5.76 0 E +ATOM 20687 N N . LYS E . 204 ? 8.363 -50.042 -79.579 0.00 0 E +ATOM 20238 C CG . ASP E . 148 ? 12.071 -44.687 -75.312 0.00 0 E +ATOM 20695 N NZ . LYS E . 204 ? 14.460 -50.940 -78.846 0.00 0 E +ATOM 20239 O OD1 . ASP E . 148 ? 12.995 -44.244 -76.018 -4.69 0 E +ATOM 20686 N NE2 . HIS E . 203 ? 6.711 -46.471 -77.780 -1.09 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr index 175aa867..c2a157e1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2242 HEADER 6 - Hydrophobicity Score : -29.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 132.5270 +HEADER 9 - Real volume (approximation) : 132.5907 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif index 333a412b..78110da2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 195: 6 - Hydrophobicity Score : 4.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2500 -9 - Pocket volume (Monte Carlo) : 326.7747 +9 - Pocket volume (Monte Carlo) : 321.6956 10 -Pocket volume (convex hull) : 10.2309 11 - Charge Score : 0 12 - Local hydrophobic density Score : 15.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19040 C CB . LYS F . 210 ? -39.824 -56.394 36.090 0.00 0 F -ATOM 19058 O OD1 . ASP F . 212 ? -41.039 -61.850 37.322 -3.21 0 F -ATOM 19041 C CG . LYS F . 210 ? -39.488 -56.019 34.651 0.00 0 F -ATOM 19042 C CD . LYS F . 210 ? -37.986 -56.145 34.400 0.00 0 F -ATOM 19059 O OD2 . ASP F . 212 ? -39.227 -61.812 38.564 0.00 0 F -ATOM 18692 O OG . SER F . 161 ? -37.698 -65.638 33.558 0.00 0 F -ATOM 18982 N ND2 . ASN F . 201 ? -41.115 -63.855 35.792 -1.09 0 F -ATOM 18980 C CG . ASN F . 201 ? -41.460 -63.943 34.513 0.00 0 F -ATOM 18979 C CB . ASN F . 201 ? -42.411 -62.896 33.991 0.00 0 F -ATOM 19043 C CE . LYS F . 210 ? -37.636 -56.282 32.923 0.00 0 F -ATOM 18994 C CB . ALA F . 203 ? -42.953 -56.422 32.137 0.00 0 F -ATOM 18981 O OD1 . ASN F . 201 ? -41.037 -64.825 33.771 -1.07 0 F -ATOM 18688 C CA . SER F . 161 ? -39.085 -66.003 31.616 0.00 0 F -ATOM 18664 C CG2 . THR F . 158 ? -42.088 -64.668 30.526 0.00 0 F -ATOM 18690 O O . SER F . 161 ? -38.416 -65.532 29.340 0.00 0 F -ATOM 18649 O OG1 . THR F . 156 ? -44.250 -57.295 29.349 -1.21 0 F -ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F -ATOM 18662 C CB . THR F . 158 ? -43.232 -63.737 30.245 0.00 0 F -ATOM 18647 O O . THR F . 156 ? -45.819 -59.246 31.349 -1.07 0 F -ATOM 18986 O O . VAL F . 202 ? -43.776 -57.868 35.435 -1.07 0 F -ATOM 18985 C C . VAL F . 202 ? -44.586 -58.170 34.548 0.00 0 F -ATOM 18977 C C . ASN F . 201 ? -44.413 -61.521 34.337 0.00 0 F -ATOM 18648 C CB . THR F . 156 ? -45.046 -58.227 28.597 0.00 0 F -ATOM 18978 O O . ASN F . 201 ? -44.778 -61.563 33.166 -1.07 0 F +ATOM 19040 C CB . LYS H . 210 ? -39.824 -56.394 36.090 0.00 0 H +ATOM 19058 O OD1 . ASP H . 212 ? -41.039 -61.850 37.322 -3.21 0 H +ATOM 19041 C CG . LYS H . 210 ? -39.488 -56.019 34.651 0.00 0 H +ATOM 19042 C CD . LYS H . 210 ? -37.986 -56.145 34.400 0.00 0 H +ATOM 19059 O OD2 . ASP H . 212 ? -39.227 -61.812 38.564 0.00 0 H +ATOM 18692 O OG . SER H . 161 ? -37.698 -65.638 33.558 0.00 0 H +ATOM 18982 N ND2 . ASN H . 201 ? -41.115 -63.855 35.792 -1.09 0 H +ATOM 18980 C CG . ASN H . 201 ? -41.460 -63.943 34.513 0.00 0 H +ATOM 18979 C CB . ASN H . 201 ? -42.411 -62.896 33.991 0.00 0 H +ATOM 19043 C CE . LYS H . 210 ? -37.636 -56.282 32.923 0.00 0 H +ATOM 18994 C CB . ALA H . 203 ? -42.953 -56.422 32.137 0.00 0 H +ATOM 18981 O OD1 . ASN H . 201 ? -41.037 -64.825 33.771 -1.07 0 H +ATOM 18688 C CA . SER H . 161 ? -39.085 -66.003 31.616 0.00 0 H +ATOM 18664 C CG2 . THR H . 158 ? -42.088 -64.668 30.526 0.00 0 H +ATOM 18690 O O . SER H . 161 ? -38.416 -65.532 29.340 0.00 0 H +ATOM 18649 O OG1 . THR H . 156 ? -44.250 -57.295 29.349 -1.21 0 H +ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H +ATOM 18662 C CB . THR H . 158 ? -43.232 -63.737 30.245 0.00 0 H +ATOM 18647 O O . THR H . 156 ? -45.819 -59.246 31.349 -1.07 0 H +ATOM 18986 O O . VAL H . 202 ? -43.776 -57.868 35.435 -1.07 0 H +ATOM 18985 C C . VAL H . 202 ? -44.586 -58.170 34.548 0.00 0 H +ATOM 18977 C C . ASN H . 201 ? -44.413 -61.521 34.337 0.00 0 H +ATOM 18648 C CB . THR H . 156 ? -45.046 -58.227 28.597 0.00 0 H +ATOM 18978 O O . ASN H . 201 ? -44.778 -61.563 33.166 -1.07 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr index 47b9955b..bba79c55 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2530 HEADER 6 - Hydrophobicity Score : 4.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2500 -HEADER 9 - Real volume (approximation) : 326.7747 +HEADER 9 - Real volume (approximation) : 321.6956 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif index 0d03acf2..15a4f141 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 196: 6 - Hydrophobicity Score : 37.3333 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.1667 -9 - Pocket volume (Monte Carlo) : 234.5314 +9 - Pocket volume (Monte Carlo) : 230.1144 10 -Pocket volume (convex hull) : 3.5986 11 - Charge Score : -2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr index 5f6c306e..88a641d7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3164 HEADER 6 - Hydrophobicity Score : 37.3333 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.1667 -HEADER 9 - Real volume (approximation) : 234.5314 +HEADER 9 - Real volume (approximation) : 230.1144 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif index 14c62360..2f811d69 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 197: 6 - Hydrophobicity Score : 11.8750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 292.0499 +9 - Pocket volume (Monte Carlo) : 300.7874 10 -Pocket volume (convex hull) : 8.3481 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr index 2432fdf0..bdf5b0a1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8080 HEADER 6 - Hydrophobicity Score : 11.8750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 292.0499 +HEADER 9 - Real volume (approximation) : 300.7874 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif index f2692292..df08d16c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 198: 6 - Hydrophobicity Score : 6.5833 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 438.5968 +9 - Pocket volume (Monte Carlo) : 451.1799 10 -Pocket volume (convex hull) : 47.6888 11 - Charge Score : -2 12 - Local hydrophobic density Score : 3.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19586 N N . GLY G . 62 ? 3.781 -22.960 -49.376 0.00 0 G -ATOM 19593 O O . VAL G . 63 ? 4.771 -27.735 -49.057 -5.76 0 G -ATOM 19578 O O . ALA G . 60 ? 6.898 -24.340 -48.962 -1.07 0 G +ATOM 19586 N N . GLY E . 62 ? 3.781 -22.960 -49.376 0.00 0 E +ATOM 19593 O O . VAL E . 63 ? 4.771 -27.735 -49.057 -5.76 0 E +ATOM 19578 O O . ALA E . 60 ? 6.898 -24.340 -48.962 -1.07 0 E ATOM 5642 O OD1 . ASN B . 151 ? 8.081 -25.524 -43.949 -6.17 0 B -ATOM 19588 C C . GLY G . 62 ? 3.258 -24.768 -51.014 0.00 0 G -ATOM 19587 C CA . GLY G . 62 ? 2.894 -23.413 -50.443 0.00 0 G -ATOM 19581 C CA . SER G . 61 ? 5.742 -21.906 -48.435 0.00 0 G +ATOM 19588 C C . GLY E . 62 ? 3.258 -24.768 -51.014 0.00 0 E +ATOM 19587 C CA . GLY E . 62 ? 2.894 -23.413 -50.443 0.00 0 E +ATOM 19581 C CA . SER E . 61 ? 5.742 -21.906 -48.435 0.00 0 E ATOM 5681 N NH1 . ARG B . 155 ? 7.232 -20.335 -45.401 0.00 0 B ATOM 5651 O OE1 . GLU B . 152 ? 5.903 -20.045 -43.170 -2.95 0 B -ATOM 19584 C CB . SER G . 61 ? 5.460 -20.453 -48.056 0.00 0 G -ATOM 19609 C CG . ASP G . 65 ? 3.532 -31.394 -44.895 0.00 0 G -ATOM 19611 O OD2 . ASP G . 65 ? 2.593 -31.063 -44.138 -0.95 0 G -ATOM 19604 N N . ASP G . 65 ? 3.226 -30.985 -48.128 0.00 0 G -ATOM 19610 O OD1 . ASP G . 65 ? 4.711 -31.002 -44.730 -2.28 0 G -ATOM 19574 C CD2 . LEU G . 59 ? 7.340 -29.520 -47.376 0.00 0 G +ATOM 19584 C CB . SER E . 61 ? 5.460 -20.453 -48.056 0.00 0 E +ATOM 19609 C CG . ASP E . 65 ? 3.532 -31.394 -44.895 0.00 0 E +ATOM 19611 O OD2 . ASP E . 65 ? 2.593 -31.063 -44.138 -0.95 0 E +ATOM 19604 N N . ASP E . 65 ? 3.226 -30.985 -48.128 0.00 0 E +ATOM 19610 O OD1 . ASP E . 65 ? 4.711 -31.002 -44.730 -2.28 0 E +ATOM 19574 C CD2 . LEU E . 59 ? 7.340 -29.520 -47.376 0.00 0 E ATOM 5619 O OD2 . ASP B . 148 ? 2.626 -26.788 -40.642 -0.54 0 B ATOM 5682 N NH2 . ARG B . 155 ? 8.571 -22.105 -45.958 0.00 0 B -ATOM 19598 C CA . PRO G . 64 ? 2.705 -29.427 -49.914 0.00 0 G -ATOM 19592 C C . VAL G . 63 ? 4.367 -27.640 -50.224 0.00 0 G -ATOM 19589 O O . GLY G . 62 ? 2.449 -25.379 -51.701 0.00 0 G -ATOM 19602 C CG . PRO G . 64 ? 1.685 -29.155 -52.091 0.00 0 G -ATOM 19601 C CB . PRO G . 64 ? 1.732 -30.078 -50.913 0.00 0 G +ATOM 19598 C CA . PRO E . 64 ? 2.705 -29.427 -49.914 0.00 0 E +ATOM 19592 C C . VAL E . 63 ? 4.367 -27.640 -50.224 0.00 0 E +ATOM 19589 O O . GLY E . 62 ? 2.449 -25.379 -51.701 0.00 0 E +ATOM 19602 C CG . PRO E . 64 ? 1.685 -29.155 -52.091 0.00 0 E +ATOM 19601 C CB . PRO E . 64 ? 1.732 -30.078 -50.913 0.00 0 E ATOM 7171 C CG2 . ILE B . 348 ? 3.811 -20.221 -38.686 0.00 0 B ATOM 5615 O O . ASP B . 148 ? 6.566 -24.091 -39.567 -3.21 0 B ATOM 7172 C CD1 . ILE B . 348 ? 2.187 -22.767 -38.102 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr index 59b09511..d2d47a52 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2244 HEADER 6 - Hydrophobicity Score : 6.5833 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 438.5968 +HEADER 9 - Real volume (approximation) : 451.1799 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif index 83e16da2..fa3dfe06 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 199: 6 - Hydrophobicity Score : -1.1667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.1667 -9 - Pocket volume (Monte Carlo) : 316.7059 +9 - Pocket volume (Monte Carlo) : 315.5544 10 -Pocket volume (convex hull) : 12.5663 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19025 C C . SER F . 208 ? -41.172 -50.181 35.884 0.00 0 F -ATOM 19026 O O . SER F . 208 ? -40.433 -49.995 36.856 0.00 0 F -ATOM 19041 C CG . LYS F . 210 ? -39.488 -56.019 34.651 0.00 0 F -ATOM 19042 C CD . LYS F . 210 ? -37.986 -56.145 34.400 0.00 0 F -ATOM 19006 C CA . PRO F . 205 ? -43.407 -50.624 30.749 0.00 0 F -ATOM 19044 N NZ . LYS F . 210 ? -37.796 -55.014 32.160 0.00 0 F -ATOM 19010 C CG . PRO F . 205 ? -44.234 -52.062 29.003 0.00 0 F -ATOM 19009 C CB . PRO F . 205 ? -43.522 -50.771 29.224 0.00 0 F -ATOM 18994 C CB . ALA F . 203 ? -42.953 -56.422 32.137 0.00 0 F -ATOM 19008 O O . PRO F . 205 ? -42.746 -48.444 31.483 -1.21 0 F -ATOM 19024 C CA . SER F . 208 ? -41.227 -49.171 34.744 0.00 0 F -ATOM 19027 C CB . SER F . 208 ? -40.216 -48.038 34.988 0.00 0 F -ATOM 18649 O OG1 . THR F . 156 ? -44.250 -57.295 29.349 -1.21 0 F -ATOM 19036 N N . LYS F . 210 ? -41.188 -54.481 36.824 -2.19 0 F -ATOM 19032 O O . THR F . 209 ? -42.773 -53.983 35.294 0.00 0 F -ATOM 19005 N N . PRO F . 205 ? -44.429 -51.544 31.256 0.00 0 F -ATOM 19029 N N . THR F . 209 ? -41.979 -51.233 35.769 0.00 0 F +ATOM 19025 C C . SER H . 208 ? -41.172 -50.181 35.884 0.00 0 H +ATOM 19026 O O . SER H . 208 ? -40.433 -49.995 36.856 0.00 0 H +ATOM 19041 C CG . LYS H . 210 ? -39.488 -56.019 34.651 0.00 0 H +ATOM 19042 C CD . LYS H . 210 ? -37.986 -56.145 34.400 0.00 0 H +ATOM 19006 C CA . PRO H . 205 ? -43.407 -50.624 30.749 0.00 0 H +ATOM 19044 N NZ . LYS H . 210 ? -37.796 -55.014 32.160 0.00 0 H +ATOM 19010 C CG . PRO H . 205 ? -44.234 -52.062 29.003 0.00 0 H +ATOM 19009 C CB . PRO H . 205 ? -43.522 -50.771 29.224 0.00 0 H +ATOM 18994 C CB . ALA H . 203 ? -42.953 -56.422 32.137 0.00 0 H +ATOM 19008 O O . PRO H . 205 ? -42.746 -48.444 31.483 -1.21 0 H +ATOM 19024 C CA . SER H . 208 ? -41.227 -49.171 34.744 0.00 0 H +ATOM 19027 C CB . SER H . 208 ? -40.216 -48.038 34.988 0.00 0 H +ATOM 18649 O OG1 . THR H . 156 ? -44.250 -57.295 29.349 -1.21 0 H +ATOM 19036 N N . LYS H . 210 ? -41.188 -54.481 36.824 -2.19 0 H +ATOM 19032 O O . THR H . 209 ? -42.773 -53.983 35.294 0.00 0 H +ATOM 19005 N N . PRO H . 205 ? -44.429 -51.544 31.256 0.00 0 H +ATOM 19029 N N . THR H . 209 ? -41.979 -51.233 35.769 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr index a4b476bb..a293cd1c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2701 HEADER 6 - Hydrophobicity Score : -1.1667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.1667 -HEADER 9 - Real volume (approximation) : 316.7059 +HEADER 9 - Real volume (approximation) : 315.5544 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif index 7fe9a340..d4c5fbec 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 19: 6 - Hydrophobicity Score : 28.6364 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4545 -9 - Pocket volume (Monte Carlo) : 133.4930 +9 - Pocket volume (Monte Carlo) : 139.6285 10 -Pocket volume (convex hull) : 5.1597 11 - Charge Score : 0 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr index f4201ee2..d8cb521b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0692 HEADER 6 - Hydrophobicity Score : 28.6364 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4545 -HEADER 9 - Real volume (approximation) : 133.4930 +HEADER 9 - Real volume (approximation) : 139.6285 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif index 3ee0d416..8ca1e0a4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 1: 6 - Hydrophobicity Score : 1.0909 7 - Polarity Score : 14 8 - Amino Acid based volume Score : 3.9545 -9 - Pocket volume (Monte Carlo) : 518.2087 +9 - Pocket volume (Monte Carlo) : 532.7378 10 -Pocket volume (convex hull) : 196.7775 11 - Charge Score : 0 12 - Local hydrophobic density Score : 28.2222 @@ -42,7 +42,7 @@ _atom_site.auth_asym_id ATOM 5097 N N . LEU B . 86 ? 27.857 -15.340 -42.994 -2.19 0 B ATOM 5103 C CD1 . LEU B . 86 ? 28.039 -11.158 -43.328 0.00 0 B ATOM 5082 O O . GLU B . 84 ? 27.203 -15.342 -46.668 -2.14 0 B -ATOM 21600 C CB . ALA H . 101 ? 23.782 -15.331 -47.037 0.00 0 H +ATOM 21600 C CB . ALA F . 101 ? 23.782 -15.331 -47.037 0.00 0 F ATOM 5389 O OD2 . ASP B . 120 ? 21.710 -16.648 -40.723 -8.57 0 B ATOM 5386 C CB . ASP B . 120 ? 21.033 -14.459 -41.335 0.00 0 B ATOM 5381 O OE2 . GLU B . 119 ? 22.453 -11.110 -46.571 -4.29 0 B @@ -58,8 +58,8 @@ ATOM 5089 C CA . LYS B . 85 ? 27.430 -17.118 -44.557 0.00 0 ATOM 5090 C C . LYS B . 85 ? 28.044 -16.628 -43.262 0.00 0 B ATOM 5092 C CB . LYS B . 85 ? 27.025 -18.590 -44.469 0.00 0 B ATOM 5702 C CB . SER B . 158 ? 21.206 -20.024 -40.577 0.00 0 B -ATOM 19350 N ND2 . ASN G . 33 ? 25.376 -21.505 -42.358 -3.28 0 G -ATOM 19349 O OD1 . ASN G . 33 ? 27.124 -21.345 -40.959 -7.50 0 G +ATOM 19350 N ND2 . ASN E . 33 ? 25.376 -21.505 -42.358 -3.28 0 E +ATOM 19349 O OD1 . ASN E . 33 ? 27.124 -21.345 -40.959 -7.50 0 E ATOM 5380 O OE1 . GLU B . 119 ? 21.584 -13.061 -46.042 0.00 0 B ATOM 5378 C CG . GLU B . 119 ? 21.811 -11.463 -44.297 0.00 0 B ATOM 5101 C CB . LEU B . 86 ? 28.110 -13.197 -41.811 0.00 0 B @@ -69,31 +69,31 @@ ATOM 5025 O O . THR B . 76 ? 27.165 -4.877 -42.782 -3.21 0 ATOM 5032 O O . ASN B . 77 ? 29.030 -7.119 -45.411 -2.95 0 B ATOM 5026 C CB . THR B . 76 ? 28.750 -6.838 -41.031 0.00 0 B ATOM 5385 O O . ASP B . 120 ? 22.263 -13.055 -38.953 -1.07 0 B -ATOM 19346 O O . ASN G . 33 ? 25.204 -24.894 -38.367 -0.95 0 G +ATOM 19346 O O . ASN E . 33 ? 25.204 -24.894 -38.367 -0.95 0 E ATOM 5120 C CD . PRO B . 88 ? 27.033 -16.928 -36.658 0.00 0 B ATOM 5711 O OD2 . ASP B . 159 ? 22.645 -21.340 -33.836 -0.54 0 B -ATOM 19344 C CA . ASN G . 33 ? 26.779 -23.825 -39.815 0.00 0 G -ATOM 19348 C CG . ASN G . 33 ? 26.190 -21.990 -41.434 0.00 0 G -ATOM 19381 O OH . TYR G . 37 ? 23.816 -20.557 -44.425 -2.14 0 G +ATOM 19344 C CA . ASN E . 33 ? 26.779 -23.825 -39.815 0.00 0 E +ATOM 19348 C CG . ASN E . 33 ? 26.190 -21.990 -41.434 0.00 0 E +ATOM 19381 O OH . TYR E . 37 ? 23.816 -20.557 -44.425 -2.14 0 E ATOM 5094 C CD . LYS B . 85 ? 25.722 -18.647 -46.618 0.00 0 B -ATOM 21605 C CB . LEU H . 102 ? 19.583 -16.955 -44.772 0.00 0 H +ATOM 21605 C CB . LEU F . 102 ? 19.583 -16.955 -44.772 0.00 0 F ATOM 5100 O O . LEU B . 86 ? 26.982 -15.546 -40.158 -4.29 0 B ATOM 5038 C CA . ARG B . 78 ? 27.376 -7.505 -47.544 0.00 0 B ATOM 5086 O OE1 . GLU B . 84 ? 30.884 -12.091 -46.063 -1.07 0 B -ATOM 21598 C C . ALA H . 101 ? 21.965 -17.032 -47.417 0.00 0 H +ATOM 21598 C C . ALA F . 101 ? 21.965 -17.032 -47.417 0.00 0 F ATOM 5355 C CE . LYS B . 116 ? 24.431 -2.861 -44.042 0.00 0 B ATOM 5044 N NE . ARG B . 78 ? 22.758 -7.152 -47.215 -1.09 0 B ATOM 5041 C CB . ARG B . 78 ? 25.880 -7.734 -47.767 0.00 0 B ATOM 5382 N N . ASP B . 120 ? 20.606 -12.074 -41.078 -1.09 0 B ATOM 5119 C CG . PRO B . 88 ? 25.827 -16.709 -35.793 0.00 0 B ATOM 5703 O OG . SER B . 158 ? 21.142 -19.275 -41.774 -1.07 0 B -ATOM 21601 N N . LEU H . 102 ? 20.827 -16.747 -46.805 0.00 0 H +ATOM 21601 N N . LEU F . 102 ? 20.827 -16.747 -46.805 0.00 0 F ATOM 5407 C CG . PRO B . 122 ? 22.468 -17.005 -34.128 0.00 0 B ATOM 5408 C CD . PRO B . 122 ? 22.130 -15.669 -34.699 0.00 0 B ATOM 5402 N N . PRO B . 122 ? 20.766 -15.855 -35.220 -1.09 0 B ATOM 5708 C CB . ASP B . 159 ? 21.243 -20.745 -35.642 0.00 0 B ATOM 5704 N N . ASP B . 159 ? 19.877 -20.547 -37.659 -1.09 0 B ATOM 5143 C CG1 . ILE B . 91 ? 26.335 -11.009 -38.440 0.00 0 B -ATOM 19362 N ND2 . ASN G . 35 ? 22.939 -23.025 -41.123 -1.09 0 G -ATOM 19347 C CB . ASN G . 33 ? 25.921 -23.392 -40.998 0.00 0 G +ATOM 19362 N ND2 . ASN E . 35 ? 22.939 -23.025 -41.123 -1.09 0 E +ATOM 19347 C CB . ASN E . 33 ? 25.921 -23.392 -40.998 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr index 350990d8..262f7216 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1586 HEADER 6 - Hydrophobicity Score : 1.0909 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 3.9545 -HEADER 9 - Real volume (approximation) : 518.2087 +HEADER 9 - Real volume (approximation) : 532.7378 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 28.2222 HEADER 12 - Number of apolar alpha sphere : 45 diff --git a/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif index 1c86f3ff..0d452c9b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 200: 6 - Hydrophobicity Score : -9.5714 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 234.4802 +9 - Pocket volume (Monte Carlo) : 233.5990 10 -Pocket volume (convex hull) : 5.0686 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr index 7bcfd9e5..6d0821b9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5957 HEADER 6 - Hydrophobicity Score : -9.5714 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 234.4802 +HEADER 9 - Real volume (approximation) : 233.5990 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif index 33e49137..402e5856 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 201: 6 - Hydrophobicity Score : 17.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 358.1525 +9 - Pocket volume (Monte Carlo) : 361.1508 10 -Pocket volume (convex hull) : 29.3737 11 - Charge Score : -1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr index 939e7d83..04f78d97 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5979 HEADER 6 - Hydrophobicity Score : 17.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 358.1525 +HEADER 9 - Real volume (approximation) : 361.1508 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif index afdbd680..fc4179e6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 202: 6 - Hydrophobicity Score : 9.1818 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.5455 -9 - Pocket volume (Monte Carlo) : 458.7011 +9 - Pocket volume (Monte Carlo) : 448.4962 10 -Pocket volume (convex hull) : 16.7645 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16567 O O . ALA E . 105 ? -69.568 -54.789 11.531 0.00 0 E -ATOM 15821 O O . PRO E . 9 ? -70.262 -61.220 12.402 -0.14 0 E -ATOM 16572 O O . GLY E . 106 ? -70.553 -57.855 10.260 0.00 0 E -ATOM 16437 C CG2 . ILE E . 90 ? -65.688 -57.491 10.734 0.00 0 E -ATOM 17783 O O . PRO F . 41 ? -65.833 -53.679 18.849 0.00 0 F -ATOM 15822 C CB . PRO E . 9 ? -73.236 -61.025 13.774 0.00 0 E -ATOM 17788 C CA . GLY F . 42 ? -68.225 -52.507 19.443 0.00 0 F -ATOM 16461 C CZ . PHE E . 92 ? -65.320 -54.025 11.024 0.00 0 E -ATOM 17768 N NE2 . GLN F . 39 ? -61.883 -52.294 13.829 -3.45 0 F -ATOM 16438 C CD1 . ILE E . 90 ? -63.553 -57.404 13.343 0.00 0 E -ATOM 16436 C CG1 . ILE E . 90 ? -64.145 -58.463 12.434 0.00 0 E -ATOM 16586 C CD . LYS E . 108 ? -65.465 -62.077 14.972 0.00 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 16584 C CB . LYS E . 108 ? -66.734 -62.296 12.822 0.00 0 E -ATOM 17804 O O . GLY F . 44 ? -65.753 -50.439 13.587 -1.07 0 F -ATOM 17772 O O . ARG F . 40 ? -65.508 -50.523 17.650 -1.07 0 F -ATOM 17801 N N . GLY F . 44 ? -68.325 -51.313 14.776 -1.51 0 F -ATOM 17789 C C . GLY F . 42 ? -69.115 -51.770 18.463 0.00 0 F -ATOM 17790 O O . GLY F . 42 ? -70.340 -51.921 18.503 0.00 0 F -ATOM 16580 N N . LYS E . 108 ? -67.767 -61.284 10.850 -1.09 0 E -ATOM 17802 C CA . GLY F . 44 ? -67.898 -51.476 13.391 0.00 0 F +ATOM 16567 O O . ALA L . 105 ? -69.568 -54.789 11.531 0.00 0 L +ATOM 15821 O O . PRO L . 9 ? -70.262 -61.220 12.402 -0.14 0 L +ATOM 16572 O O . GLY L . 106 ? -70.553 -57.855 10.260 0.00 0 L +ATOM 16437 C CG2 . ILE L . 90 ? -65.688 -57.491 10.734 0.00 0 L +ATOM 17783 O O . PRO H . 41 ? -65.833 -53.679 18.849 0.00 0 H +ATOM 15822 C CB . PRO L . 9 ? -73.236 -61.025 13.774 0.00 0 L +ATOM 17788 C CA . GLY H . 42 ? -68.225 -52.507 19.443 0.00 0 H +ATOM 16461 C CZ . PHE L . 92 ? -65.320 -54.025 11.024 0.00 0 L +ATOM 17768 N NE2 . GLN H . 39 ? -61.883 -52.294 13.829 -3.45 0 H +ATOM 16438 C CD1 . ILE L . 90 ? -63.553 -57.404 13.343 0.00 0 L +ATOM 16436 C CG1 . ILE L . 90 ? -64.145 -58.463 12.434 0.00 0 L +ATOM 16586 C CD . LYS L . 108 ? -65.465 -62.077 14.972 0.00 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 16584 C CB . LYS L . 108 ? -66.734 -62.296 12.822 0.00 0 L +ATOM 17804 O O . GLY H . 44 ? -65.753 -50.439 13.587 -1.07 0 H +ATOM 17772 O O . ARG H . 40 ? -65.508 -50.523 17.650 -1.07 0 H +ATOM 17801 N N . GLY H . 44 ? -68.325 -51.313 14.776 -1.51 0 H +ATOM 17789 C C . GLY H . 42 ? -69.115 -51.770 18.463 0.00 0 H +ATOM 17790 O O . GLY H . 42 ? -70.340 -51.921 18.503 0.00 0 H +ATOM 16580 N N . LYS L . 108 ? -67.767 -61.284 10.850 -1.09 0 L +ATOM 17802 C CA . GLY H . 44 ? -67.898 -51.476 13.391 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr index 6e22f8df..d0577b28 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1371 HEADER 6 - Hydrophobicity Score : 9.1818 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.5455 -HEADER 9 - Real volume (approximation) : 458.7011 +HEADER 9 - Real volume (approximation) : 448.4962 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif index 0e119711..b7fb9bfa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 203: 6 - Hydrophobicity Score : 23.2500 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 232.5921 +9 - Pocket volume (Monte Carlo) : 235.1839 10 -Pocket volume (convex hull) : 6.8380 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17656 N N . THR F . 28 ? -46.674 -39.188 -3.942 -1.09 0 F -ATOM 17661 O OG1 . THR F . 28 ? -47.686 -37.305 -5.951 -1.07 0 F -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F +ATOM 17656 N N . THR H . 28 ? -46.674 -39.188 -3.942 -1.09 0 H +ATOM 17661 O OG1 . THR H . 28 ? -47.686 -37.305 -5.951 -1.07 0 H +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H ATOM 15390 O OG . SER D . 399 ? -46.567 -37.134 -8.590 0.00 0 D -ATOM 17645 C CA . TYR F . 27 ? -45.842 -41.381 -3.279 0.00 0 F -ATOM 17648 C CB . TYR F . 27 ? -47.194 -42.094 -3.312 0.00 0 F +ATOM 17645 C CA . TYR H . 27 ? -45.842 -41.381 -3.279 0.00 0 H +ATOM 17648 C CB . TYR H . 27 ? -47.194 -42.094 -3.312 0.00 0 H ATOM 13205 N NH2 . ARG D . 117 ? -50.758 -40.313 -13.853 -6.56 0 D ATOM 13204 N NH1 . ARG D . 117 ? -49.266 -38.666 -13.262 -3.03 0 D ATOM 15396 C CG1 . ILE D . 400 ? -52.901 -38.785 -10.633 0.00 0 D ATOM 15398 C CD1 . ILE D . 400 ? -53.505 -40.022 -9.990 0.00 0 D ATOM 15391 N N . ILE D . 400 ? -50.493 -36.818 -10.226 -1.09 0 D -ATOM 17686 O OG . SER F . 31 ? -50.743 -36.687 -7.113 -1.07 0 F +ATOM 17686 O OG . SER H . 31 ? -50.743 -36.687 -7.113 -1.07 0 H ATOM 15386 C CA . SER D . 399 ? -48.096 -36.388 -10.328 0.00 0 D ATOM 15075 O OD1 . ASN D . 356 ? -48.511 -44.582 -13.272 -2.69 0 D -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H ATOM 15389 C CB . SER D . 399 ? -47.706 -36.330 -8.858 0.00 0 D -ATOM 17695 C CE1 . TYR F . 32 ? -51.792 -41.229 -5.279 0.00 0 F +ATOM 17695 C CE1 . TYR H . 32 ? -51.792 -41.229 -5.279 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr index bf3fd81b..c5eb9554 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0228 HEADER 6 - Hydrophobicity Score : 23.2500 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 232.5921 +HEADER 9 - Real volume (approximation) : 235.1839 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif index 4117756d..729a4b14 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 204: 6 - Hydrophobicity Score : -19.8571 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 305.3800 +9 - Pocket volume (Monte Carlo) : 306.2958 10 -Pocket volume (convex hull) : 13.1346 11 - Charge Score : 1 12 - Local hydrophobic density Score : 10.0000 @@ -43,20 +43,20 @@ ATOM 10439 N N . ALA C . 332 ? -4.628 -37.522 -47.873 -2.19 0 ATOM 10436 C CB . PRO C . 331 ? -3.539 -36.204 -50.544 0.00 0 C ATOM 10437 C CG . PRO C . 331 ? -4.063 -34.800 -50.506 0.00 0 C ATOM 10443 C CB . ALA C . 332 ? -4.383 -37.361 -45.433 0.00 0 C -ATOM 19734 N NE . ARG G . 82 ? -0.265 -39.887 -49.771 -4.37 0 G -ATOM 19737 N NH2 . ARG G . 82 ? -0.661 -40.590 -47.614 0.00 0 G +ATOM 19734 N NE . ARG E . 82 ? -0.265 -39.887 -49.771 -4.37 0 E +ATOM 19737 N NH2 . ARG E . 82 ? -0.661 -40.590 -47.614 0.00 0 E ATOM 10440 C CA . ALA C . 332 ? -4.418 -38.291 -46.639 0.00 0 C -ATOM 19726 O OG . SER G . 81 ? 5.151 -38.768 -49.361 -5.09 0 G -ATOM 19725 C CB . SER G . 81 ? 4.248 -38.599 -50.438 0.00 0 G -ATOM 19607 O O . ASP G . 65 ? 5.166 -34.044 -47.447 -4.43 0 G -ATOM 19613 C CA . ARG G . 66 ? 4.303 -34.598 -50.071 0.00 0 G -ATOM 19735 C CZ . ARG G . 82 ? -1.077 -40.429 -48.865 0.00 0 G -ATOM 19617 C CG . ARG G . 66 ? 1.922 -34.740 -51.015 0.00 0 G -ATOM 19612 N N . ARG G . 66 ? 3.964 -33.428 -49.263 0.00 0 G -ATOM 19606 C C . ASP G . 65 ? 4.428 -33.239 -48.028 0.00 0 G -ATOM 19601 C CB . PRO G . 64 ? 1.732 -30.078 -50.913 0.00 0 G -ATOM 19604 N N . ASP G . 65 ? 3.226 -30.985 -48.128 0.00 0 G -ATOM 19608 C CB . ASP G . 65 ? 3.225 -32.320 -46.055 0.00 0 G -ATOM 19619 N NE . ARG G . 66 ? 1.033 -33.923 -53.177 -4.37 0 G -ATOM 19618 C CD . ARG G . 66 ? 1.096 -35.056 -52.255 0.00 0 G +ATOM 19726 O OG . SER E . 81 ? 5.151 -38.768 -49.361 -5.09 0 E +ATOM 19725 C CB . SER E . 81 ? 4.248 -38.599 -50.438 0.00 0 E +ATOM 19607 O O . ASP E . 65 ? 5.166 -34.044 -47.447 -4.43 0 E +ATOM 19613 C CA . ARG E . 66 ? 4.303 -34.598 -50.071 0.00 0 E +ATOM 19735 C CZ . ARG E . 82 ? -1.077 -40.429 -48.865 0.00 0 E +ATOM 19617 C CG . ARG E . 66 ? 1.922 -34.740 -51.015 0.00 0 E +ATOM 19612 N N . ARG E . 66 ? 3.964 -33.428 -49.263 0.00 0 E +ATOM 19606 C C . ASP E . 65 ? 4.428 -33.239 -48.028 0.00 0 E +ATOM 19601 C CB . PRO E . 64 ? 1.732 -30.078 -50.913 0.00 0 E +ATOM 19604 N N . ASP E . 65 ? 3.226 -30.985 -48.128 0.00 0 E +ATOM 19608 C CB . ASP E . 65 ? 3.225 -32.320 -46.055 0.00 0 E +ATOM 19619 N NE . ARG E . 66 ? 1.033 -33.923 -53.177 -4.37 0 E +ATOM 19618 C CD . ARG E . 66 ? 1.096 -35.056 -52.255 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr index 93d9854a..ff1e44b0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2523 HEADER 6 - Hydrophobicity Score : -19.8571 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 305.3800 +HEADER 9 - Real volume (approximation) : 306.2958 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif index 0511ec8c..68e560e3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 205: 6 - Hydrophobicity Score : -11.1667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 2.6667 -9 - Pocket volume (Monte Carlo) : 418.5543 +9 - Pocket volume (Monte Carlo) : 416.9742 10 -Pocket volume (convex hull) : 40.3355 11 - Charge Score : -1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr index 60f9b93d..a6c48d59 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.7790 HEADER 6 - Hydrophobicity Score : -11.1667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 2.6667 -HEADER 9 - Real volume (approximation) : 418.5543 +HEADER 9 - Real volume (approximation) : 416.9742 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif index 5a478b4e..bcb304dc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 206: 6 - Hydrophobicity Score : 6.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 199.0259 +9 - Pocket volume (Monte Carlo) : 198.6889 10 -Pocket volume (convex hull) : 5.0487 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr index f32a06ab..d9e84e78 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1358 HEADER 6 - Hydrophobicity Score : 6.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 199.0259 +HEADER 9 - Real volume (approximation) : 198.6889 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif index 64e19a80..9a640daa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 207: 6 - Hydrophobicity Score : 7.3846 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.4615 -9 - Pocket volume (Monte Carlo) : 621.3447 +9 - Pocket volume (Monte Carlo) : 637.7428 10 -Pocket volume (convex hull) : 165.3998 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.3333 @@ -39,7 +39,7 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H ATOM 15372 O O . ASN D . 397 ? -44.122 -34.495 -11.281 -1.07 0 D ATOM 15390 O OG . SER D . 399 ? -46.567 -37.134 -8.590 0.00 0 D ATOM 15273 N NZ . LYS D . 382 ? -44.845 -33.238 -6.314 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr index c1575d29..721f3efb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1299 HEADER 6 - Hydrophobicity Score : 7.3846 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.4615 -HEADER 9 - Real volume (approximation) : 621.3447 +HEADER 9 - Real volume (approximation) : 637.7428 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.3333 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif index e43b2963..f0642c86 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 208: 6 - Hydrophobicity Score : 10.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 228.2877 +9 - Pocket volume (Monte Carlo) : 234.7595 10 -Pocket volume (convex hull) : 3.8899 11 - Charge Score : 0 12 - Local hydrophobic density Score : 9.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20193 N ND2 . ASN G . 143 ? -3.543 -40.781 -81.011 -3.45 0 G -ATOM 21880 C CG . MET H . 140 ? -10.838 -41.899 -85.298 0.00 0 H -ATOM 21882 C CE . MET H . 140 ? -10.970 -39.806 -83.493 0.00 0 H -ATOM 22230 C CG2 . THR H . 187 ? -7.586 -38.898 -85.627 0.00 0 H -ATOM 20021 O OG1 . THR G . 119 ? -2.756 -43.823 -83.835 -6.43 0 G -ATOM 21860 C CG2 . THR H . 137 ? -4.604 -47.729 -86.932 0.00 0 H -ATOM 21868 N ND2 . ASN H . 138 ? -9.972 -47.203 -83.734 -1.26 0 H -ATOM 21865 C CB . ASN H . 138 ? -9.716 -46.008 -85.829 0.00 0 H -ATOM 21858 C CB . THR H . 137 ? -5.064 -46.523 -87.760 0.00 0 H -ATOM 20022 C CG2 . THR G . 119 ? -3.283 -43.586 -86.208 0.00 0 G -ATOM 21879 C CB . MET H . 140 ? -10.085 -41.338 -86.501 0.00 0 H -ATOM 21861 N N . ASN H . 138 ? -8.430 -46.265 -87.907 0.00 0 H -ATOM 21878 O O . MET H . 140 ? -8.733 -42.161 -89.089 -3.21 0 H -ATOM 21895 O OG1 . THR H . 142 ? -4.828 -38.980 -88.480 -2.14 0 H +ATOM 20193 N ND2 . ASN E . 143 ? -3.543 -40.781 -81.011 -3.45 0 E +ATOM 21880 C CG . MET F . 140 ? -10.838 -41.899 -85.298 0.00 0 F +ATOM 21882 C CE . MET F . 140 ? -10.970 -39.806 -83.493 0.00 0 F +ATOM 22230 C CG2 . THR F . 187 ? -7.586 -38.898 -85.627 0.00 0 F +ATOM 20021 O OG1 . THR E . 119 ? -2.756 -43.823 -83.835 -6.43 0 E +ATOM 21860 C CG2 . THR F . 137 ? -4.604 -47.729 -86.932 0.00 0 F +ATOM 21868 N ND2 . ASN F . 138 ? -9.972 -47.203 -83.734 -1.26 0 F +ATOM 21865 C CB . ASN F . 138 ? -9.716 -46.008 -85.829 0.00 0 F +ATOM 21858 C CB . THR F . 137 ? -5.064 -46.523 -87.760 0.00 0 F +ATOM 20022 C CG2 . THR E . 119 ? -3.283 -43.586 -86.208 0.00 0 E +ATOM 21879 C CB . MET F . 140 ? -10.085 -41.338 -86.501 0.00 0 F +ATOM 21861 N N . ASN F . 138 ? -8.430 -46.265 -87.907 0.00 0 F +ATOM 21878 O O . MET F . 140 ? -8.733 -42.161 -89.089 -3.21 0 F +ATOM 21895 O OG1 . THR F . 142 ? -4.828 -38.980 -88.480 -2.14 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr index e9a7e590..1017015d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3575 HEADER 6 - Hydrophobicity Score : 10.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 228.2877 +HEADER 9 - Real volume (approximation) : 234.7595 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif index da6744f9..0774aedc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 209: 6 - Hydrophobicity Score : -2.5714 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2857 -9 - Pocket volume (Monte Carlo) : 183.3385 +9 - Pocket volume (Monte Carlo) : 182.9977 10 -Pocket volume (convex hull) : 2.7254 11 - Charge Score : 2 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr index e378dac1..f68af1e5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1120 HEADER 6 - Hydrophobicity Score : -2.5714 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2857 -HEADER 9 - Real volume (approximation) : 183.3385 +HEADER 9 - Real volume (approximation) : 182.9977 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif index 94f0473f..b3487edc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 20: 6 - Hydrophobicity Score : 43.2000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 184.8191 +9 - Pocket volume (Monte Carlo) : 184.8192 10 -Pocket volume (convex hull) : 13.1192 11 - Charge Score : 0 12 - Local hydrophobic density Score : 10.0000 @@ -39,26 +39,26 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20518 C CG2 . THR G . 183 ? 9.162 -32.136 -93.469 0.00 0 G -ATOM 20374 C CB . LEU G . 165 ? 13.368 -31.244 -89.851 0.00 0 G -ATOM 22148 O OE1 . GLN H . 176 ? 11.721 -26.644 -93.048 0.00 0 H -ATOM 20516 C CB . THR G . 183 ? 9.170 -32.756 -92.089 0.00 0 G -ATOM 22192 C CA . LEU H . 182 ? 6.124 -26.523 -87.774 0.00 0 H -ATOM 20390 C CB . SER G . 167 ? 8.832 -31.155 -84.070 0.00 0 G -ATOM 22107 C CB . PHE H . 171 ? 4.955 -30.465 -83.877 0.00 0 H -ATOM 22199 N N . SER H . 183 ? 4.372 -28.152 -88.193 -2.19 0 H -ATOM 22132 C CG2 . VAL H . 174 ? 11.739 -28.518 -84.802 0.00 0 H -ATOM 22187 O O . THR H . 181 ? 8.845 -25.914 -87.479 -2.14 0 H -ATOM 22130 C CB . VAL H . 174 ? 12.241 -27.609 -85.911 0.00 0 H -ATOM 20373 O O . LEU G . 165 ? 11.248 -33.268 -88.918 -0.40 0 G -ATOM 20517 O OG1 . THR G . 183 ? 7.843 -32.686 -91.553 -5.36 0 G -ATOM 22204 O OG . SER H . 183 ? 4.043 -30.826 -89.189 0.00 0 H -ATOM 22190 C CG2 . THR H . 181 ? 8.630 -26.676 -91.081 0.00 0 H -ATOM 20377 C CD2 . LEU G . 165 ? 14.108 -28.831 -90.005 0.00 0 G -ATOM 21921 C CD1 . LEU H . 146 ? 5.497 -28.493 -92.652 0.00 0 H -ATOM 22188 C CB . THR H . 181 ? 9.621 -25.677 -90.491 0.00 0 H -ATOM 22117 O O . PRO H . 172 ? 8.371 -27.975 -83.482 0.00 0 H -ATOM 20505 O OG . SER G . 181 ? 5.240 -33.398 -87.540 -1.07 0 G -ATOM 20504 C CB . SER G . 181 ? 6.054 -33.658 -86.423 0.00 0 G -ATOM 20386 N N . SER G . 167 ? 10.163 -33.091 -84.756 0.00 0 G +ATOM 20518 C CG2 . THR E . 183 ? 9.162 -32.136 -93.469 0.00 0 E +ATOM 20374 C CB . LEU E . 165 ? 13.368 -31.244 -89.851 0.00 0 E +ATOM 22148 O OE1 . GLN F . 176 ? 11.721 -26.644 -93.048 0.00 0 F +ATOM 20516 C CB . THR E . 183 ? 9.170 -32.756 -92.089 0.00 0 E +ATOM 22192 C CA . LEU F . 182 ? 6.124 -26.523 -87.774 0.00 0 F +ATOM 20390 C CB . SER E . 167 ? 8.832 -31.155 -84.070 0.00 0 E +ATOM 22107 C CB . PHE F . 171 ? 4.955 -30.465 -83.877 0.00 0 F +ATOM 22199 N N . SER F . 183 ? 4.372 -28.152 -88.193 -2.19 0 F +ATOM 22132 C CG2 . VAL F . 174 ? 11.739 -28.518 -84.802 0.00 0 F +ATOM 22187 O O . THR F . 181 ? 8.845 -25.914 -87.479 -2.14 0 F +ATOM 22130 C CB . VAL F . 174 ? 12.241 -27.609 -85.911 0.00 0 F +ATOM 20373 O O . LEU E . 165 ? 11.248 -33.268 -88.918 -0.40 0 E +ATOM 20517 O OG1 . THR E . 183 ? 7.843 -32.686 -91.553 -5.36 0 E +ATOM 22204 O OG . SER F . 183 ? 4.043 -30.826 -89.189 0.00 0 F +ATOM 22190 C CG2 . THR F . 181 ? 8.630 -26.676 -91.081 0.00 0 F +ATOM 20377 C CD2 . LEU E . 165 ? 14.108 -28.831 -90.005 0.00 0 E +ATOM 21921 C CD1 . LEU F . 146 ? 5.497 -28.493 -92.652 0.00 0 F +ATOM 22188 C CB . THR F . 181 ? 9.621 -25.677 -90.491 0.00 0 F +ATOM 22117 O O . PRO F . 172 ? 8.371 -27.975 -83.482 0.00 0 F +ATOM 20505 O OG . SER E . 181 ? 5.240 -33.398 -87.540 -1.07 0 E +ATOM 20504 C CB . SER E . 181 ? 6.054 -33.658 -86.423 0.00 0 E +ATOM 20386 N N . SER E . 167 ? 10.163 -33.091 -84.756 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr index 40923c2e..4c0d0917 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1256 HEADER 6 - Hydrophobicity Score : 43.2000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 184.8191 +HEADER 9 - Real volume (approximation) : 184.8192 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif index eaec9327..361b132a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 210: 6 - Hydrophobicity Score : 41.9286 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.1429 -9 - Pocket volume (Monte Carlo) : 446.4153 +9 - Pocket volume (Monte Carlo) : 450.3214 10 -Pocket volume (convex hull) : 58.6926 11 - Charge Score : 2 12 - Local hydrophobic density Score : 26.9286 diff --git a/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr index 4b3dc7c3..27876cbb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1382 HEADER 6 - Hydrophobicity Score : 41.9286 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.1429 -HEADER 9 - Real volume (approximation) : 446.4153 +HEADER 9 - Real volume (approximation) : 450.3214 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 26.9286 HEADER 12 - Number of apolar alpha sphere : 28 diff --git a/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif index 8effb23a..9d22421f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 211: 6 - Hydrophobicity Score : -1.0000 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.6923 -9 - Pocket volume (Monte Carlo) : 462.1068 +9 - Pocket volume (Monte Carlo) : 457.4548 10 -Pocket volume (convex hull) : 34.5204 11 - Charge Score : 0 12 - Local hydrophobic density Score : 8.3077 diff --git a/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr index e8e40cd7..a488aae6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2051 HEADER 6 - Hydrophobicity Score : -1.0000 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.6923 -HEADER 9 - Real volume (approximation) : 462.1068 +HEADER 9 - Real volume (approximation) : 457.4548 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 8.3077 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif index 9f74b835..58e22289 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 212: 6 - Hydrophobicity Score : 12.5000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.7000 -9 - Pocket volume (Monte Carlo) : 270.4711 +9 - Pocket volume (Monte Carlo) : 264.7692 10 -Pocket volume (convex hull) : 9.6504 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr index 6330ac91..74d9399b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1556 HEADER 6 - Hydrophobicity Score : 12.5000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.7000 -HEADER 9 - Real volume (approximation) : 270.4711 +HEADER 9 - Real volume (approximation) : 264.7692 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif index 3f580d97..64ee051b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 213: 6 - Hydrophobicity Score : 18.3000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3000 -9 - Pocket volume (Monte Carlo) : 561.4053 +9 - Pocket volume (Monte Carlo) : 563.0858 10 -Pocket volume (convex hull) : 21.5476 11 - Charge Score : -1 12 - Local hydrophobic density Score : 8.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22237 C CG2 . VAL H . 188 ? -11.265 -33.919 -87.994 0.00 0 H -ATOM 22061 C CD1 . LEU H . 164 ? -12.865 -31.363 -84.465 0.00 0 H -ATOM 22236 C CG1 . VAL H . 188 ? -12.905 -35.314 -89.268 0.00 0 H -ATOM 22244 C CD . PRO H . 189 ? -13.841 -37.437 -86.236 0.00 0 H -ATOM 22262 O OG1 . THR H . 192 ? -16.081 -35.625 -89.545 -2.14 0 H -ATOM 22243 C CG . PRO H . 189 ? -14.767 -38.525 -85.770 0.00 0 H -ATOM 22263 C CG2 . THR H . 192 ? -18.431 -35.084 -89.599 0.00 0 H -ATOM 22242 C CB . PRO H . 189 ? -15.226 -39.178 -87.028 0.00 0 H +ATOM 22237 C CG2 . VAL F . 188 ? -11.265 -33.919 -87.994 0.00 0 F +ATOM 22061 C CD1 . LEU F . 164 ? -12.865 -31.363 -84.465 0.00 0 F +ATOM 22236 C CG1 . VAL F . 188 ? -12.905 -35.314 -89.268 0.00 0 F +ATOM 22244 C CD . PRO F . 189 ? -13.841 -37.437 -86.236 0.00 0 F +ATOM 22262 O OG1 . THR F . 192 ? -16.081 -35.625 -89.545 -2.14 0 F +ATOM 22243 C CG . PRO F . 189 ? -14.767 -38.525 -85.770 0.00 0 F +ATOM 22263 C CG2 . THR F . 192 ? -18.431 -35.084 -89.599 0.00 0 F +ATOM 22242 C CB . PRO F . 189 ? -15.226 -39.178 -87.028 0.00 0 F ATOM 11130 C CA . GLY C . 427 ? -22.939 -32.635 -81.006 0.00 0 C ATOM 11132 O O . GLY C . 427 ? -20.992 -32.183 -79.705 0.00 0 C ATOM 8143 O O . THR C . 30 ? -19.559 -42.752 -82.419 -3.35 0 C -ATOM 22062 C CD2 . LEU H . 164 ? -11.743 -30.560 -86.555 0.00 0 H -ATOM 22313 C CG2 . VAL H . 198 ? -12.220 -31.245 -91.992 0.00 0 H -ATOM 22298 O OE1 . GLU H . 196 ? -18.069 -31.762 -89.690 -5.09 0 H -ATOM 22260 O O . THR H . 192 ? -15.849 -33.779 -92.628 0.00 0 H -ATOM 22038 N ND2 . ASN H . 160 ? -13.036 -27.207 -89.694 0.00 0 H -ATOM 22303 O O . THR H . 197 ? -14.514 -27.869 -92.289 -4.29 0 H +ATOM 22062 C CD2 . LEU F . 164 ? -11.743 -30.560 -86.555 0.00 0 F +ATOM 22313 C CG2 . VAL F . 198 ? -12.220 -31.245 -91.992 0.00 0 F +ATOM 22298 O OE1 . GLU F . 196 ? -18.069 -31.762 -89.690 -5.09 0 F +ATOM 22260 O O . THR F . 192 ? -15.849 -33.779 -92.628 0.00 0 F +ATOM 22038 N ND2 . ASN F . 160 ? -13.036 -27.207 -89.694 0.00 0 F +ATOM 22303 O O . THR F . 197 ? -14.514 -27.869 -92.289 -4.29 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr index 0553db49..931eeae0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4207 HEADER 6 - Hydrophobicity Score : 18.3000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3000 -HEADER 9 - Real volume (approximation) : 561.4053 +HEADER 9 - Real volume (approximation) : 563.0858 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif index db23e9d8..07b70b63 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 214: 6 - Hydrophobicity Score : 5.4167 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 548.4528 +9 - Pocket volume (Monte Carlo) : 538.1448 10 -Pocket volume (convex hull) : 72.8923 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.5385 diff --git a/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr index 6133a279..174f1d7b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3160 HEADER 6 - Hydrophobicity Score : 5.4167 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 548.4528 +HEADER 9 - Real volume (approximation) : 538.1448 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.5385 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif index edb674f3..e77c252c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 215: 6 - Hydrophobicity Score : 15.3750 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.2500 -9 - Pocket volume (Monte Carlo) : 326.8216 +9 - Pocket volume (Monte Carlo) : 329.6172 10 -Pocket volume (convex hull) : 9.1856 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 @@ -39,20 +39,20 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18046 C CG2 . THR F . 74 ? -47.047 -29.840 0.127 0.00 0 F -ATOM 18043 O O . THR F . 74 ? -45.020 -31.293 2.222 -1.48 0 F -ATOM 18065 O OD1 . ASN F . 77 ? -44.977 -34.624 1.375 0.00 0 F +ATOM 18046 C CG2 . THR H . 74 ? -47.047 -29.840 0.127 0.00 0 H +ATOM 18043 O O . THR H . 74 ? -45.020 -31.293 2.222 -1.48 0 H +ATOM 18065 O OD1 . ASN H . 77 ? -44.977 -34.624 1.375 0.00 0 H ATOM 15273 N NZ . LYS D . 382 ? -44.845 -33.238 -6.314 0.00 0 D ATOM 15272 C CE . LYS D . 382 ? -44.885 -31.919 -7.005 0.00 0 D -ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F -ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F +ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H +ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H ATOM 15281 N ND2 . ASN D . 383 ? -40.644 -30.298 -6.219 -4.54 0 D -ATOM 17647 O O . TYR F . 27 ? -45.575 -39.368 -2.017 -5.09 0 F -ATOM 18066 N ND2 . ASN F . 77 ? -43.135 -35.713 2.057 0.00 0 F -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F -ATOM 17663 N N . PHE F . 29 ? -47.664 -36.669 -1.825 -2.19 0 F -ATOM 17667 C CB . PHE F . 29 ? -47.976 -35.714 0.401 0.00 0 F -ATOM 17674 N N . THR F . 30 ? -49.619 -34.716 -2.206 0.00 0 F -ATOM 17657 C CA . THR F . 28 ? -46.745 -37.753 -3.776 0.00 0 F -ATOM 17660 C CB . THR F . 28 ? -46.585 -37.000 -5.106 0.00 0 F +ATOM 17647 O O . TYR H . 27 ? -45.575 -39.368 -2.017 -5.09 0 H +ATOM 18066 N ND2 . ASN H . 77 ? -43.135 -35.713 2.057 0.00 0 H +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H +ATOM 17663 N N . PHE H . 29 ? -47.664 -36.669 -1.825 -2.19 0 H +ATOM 17667 C CB . PHE H . 29 ? -47.976 -35.714 0.401 0.00 0 H +ATOM 17674 N N . THR H . 30 ? -49.619 -34.716 -2.206 0.00 0 H +ATOM 17657 C CA . THR H . 28 ? -46.745 -37.753 -3.776 0.00 0 H +ATOM 17660 C CB . THR H . 28 ? -46.585 -37.000 -5.106 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr index b4087094..5dd026e1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0698 HEADER 6 - Hydrophobicity Score : 15.3750 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 326.8216 +HEADER 9 - Real volume (approximation) : 329.6172 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif index 65b92cb9..ef839e25 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 216: 6 - Hydrophobicity Score : 8.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 309.0730 +9 - Pocket volume (Monte Carlo) : 311.0724 10 -Pocket volume (convex hull) : 12.0672 11 - Charge Score : -1 12 - Local hydrophobic density Score : 13.0000 @@ -39,20 +39,20 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18635 C CG . PRO F . 154 ? -48.669 -50.287 27.163 0.00 0 F -ATOM 18619 C CG . PRO F . 152 ? -50.644 -46.471 30.067 0.00 0 F -ATOM 19016 C CB . ALA F . 206 ? -46.873 -47.283 31.231 0.00 0 F -ATOM 17543 C CD2 . LEU F . 11 ? -51.187 -43.160 26.981 0.00 0 F -ATOM 18636 C CD . PRO F . 154 ? -50.055 -49.979 27.665 0.00 0 F -ATOM 17526 C CB . ALA F . 9 ? -51.169 -45.308 22.471 0.00 0 F -ATOM 17542 C CD1 . LEU F . 11 ? -53.438 -44.173 27.495 0.00 0 F -ATOM 18618 C CB . PRO F . 152 ? -52.110 -46.689 29.923 0.00 0 F -ATOM 18621 N N . GLU F . 153 ? -52.722 -49.422 29.218 -1.09 0 F -ATOM 18625 C CB . GLU F . 153 ? -53.840 -50.685 27.418 0.00 0 F -ATOM 18345 O OG . SER F . 113 ? -54.278 -46.705 21.551 0.00 0 F -ATOM 18626 C CG . GLU F . 153 ? -54.038 -51.994 26.643 0.00 0 F -ATOM 18630 N N . PRO F . 154 ? -50.633 -51.311 27.895 0.00 0 F -ATOM 18634 C CB . PRO F . 154 ? -48.589 -51.736 26.780 0.00 0 F -ATOM 18631 C CA . PRO F . 154 ? -49.691 -52.411 27.592 0.00 0 F -ATOM 18358 O OG1 . THR F . 115 ? -56.453 -45.463 25.348 -3.35 0 F +ATOM 18635 C CG . PRO H . 154 ? -48.669 -50.287 27.163 0.00 0 H +ATOM 18619 C CG . PRO H . 152 ? -50.644 -46.471 30.067 0.00 0 H +ATOM 19016 C CB . ALA H . 206 ? -46.873 -47.283 31.231 0.00 0 H +ATOM 17543 C CD2 . LEU H . 11 ? -51.187 -43.160 26.981 0.00 0 H +ATOM 18636 C CD . PRO H . 154 ? -50.055 -49.979 27.665 0.00 0 H +ATOM 17526 C CB . ALA H . 9 ? -51.169 -45.308 22.471 0.00 0 H +ATOM 17542 C CD1 . LEU H . 11 ? -53.438 -44.173 27.495 0.00 0 H +ATOM 18618 C CB . PRO H . 152 ? -52.110 -46.689 29.923 0.00 0 H +ATOM 18621 N N . GLU H . 153 ? -52.722 -49.422 29.218 -1.09 0 H +ATOM 18625 C CB . GLU H . 153 ? -53.840 -50.685 27.418 0.00 0 H +ATOM 18345 O OG . SER H . 113 ? -54.278 -46.705 21.551 0.00 0 H +ATOM 18626 C CG . GLU H . 153 ? -54.038 -51.994 26.643 0.00 0 H +ATOM 18630 N N . PRO H . 154 ? -50.633 -51.311 27.895 0.00 0 H +ATOM 18634 C CB . PRO H . 154 ? -48.589 -51.736 26.780 0.00 0 H +ATOM 18631 C CA . PRO H . 154 ? -49.691 -52.411 27.592 0.00 0 H +ATOM 18358 O OG1 . THR H . 115 ? -56.453 -45.463 25.348 -3.35 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr index 30c30e8c..3b959f68 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1562 HEADER 6 - Hydrophobicity Score : 8.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 309.0730 +HEADER 9 - Real volume (approximation) : 311.0724 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif index 86d4f4a0..eff4123b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 217: 6 - Hydrophobicity Score : 11.3333 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.1667 -9 - Pocket volume (Monte Carlo) : 403.1773 +9 - Pocket volume (Monte Carlo) : 405.9776 10 -Pocket volume (convex hull) : 43.5062 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22160 C CB . ASP H . 178 ? 18.242 -18.454 -90.938 0.00 0 H -ATOM 22140 C CD2 . LEU H . 175 ? 18.038 -22.265 -86.238 0.00 0 H -ATOM 22157 C CA . ASP H . 178 ? 17.326 -19.535 -90.323 0.00 0 H -ATOM 22153 O O . SER H . 177 ? 19.445 -21.286 -90.997 0.00 0 H -ATOM 21500 O OG . SER H . 88 ? 24.441 -19.040 -83.082 -0.14 0 H -ATOM 21495 N N . SER H . 88 ? 24.742 -17.395 -81.067 0.00 0 H -ATOM 20917 C CB . PRO H . 14 ? 25.084 -12.776 -85.400 0.00 0 H -ATOM 21490 C C . THR H . 87 ? 24.634 -16.137 -80.655 0.00 0 H -ATOM 21523 O OG . SER H . 91 ? 18.817 -17.337 -79.564 -0.54 0 H -ATOM 21499 C CB . SER H . 88 ? 23.809 -19.502 -81.902 0.00 0 H -ATOM 21522 C CB . SER H . 91 ? 19.937 -17.878 -78.896 0.00 0 H -ATOM 21724 O OG . SER H . 117 ? 18.108 -15.890 -87.303 -2.95 0 H -ATOM 21715 O O . VAL H . 116 ? 20.699 -15.581 -83.649 0.00 0 H -ATOM 20918 C CG . PRO H . 14 ? 24.032 -12.656 -86.462 0.00 0 H -ATOM 22139 C CD1 . LEU H . 175 ? 15.681 -21.358 -86.119 0.00 0 H -ATOM 21730 O OG . SER H . 118 ? 22.101 -13.894 -89.703 -0.95 0 H -ATOM 21725 N N . SER H . 118 ? 20.184 -13.457 -87.766 0.00 0 H -ATOM 21723 C CB . SER H . 117 ? 18.031 -15.279 -86.025 0.00 0 H -ATOM 21712 N N . VAL H . 116 ? 18.797 -14.790 -81.214 -1.09 0 H -ATOM 21720 C CA . SER H . 117 ? 19.268 -14.426 -85.737 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 21709 C CB . THR H . 115 ? 15.550 -15.448 -80.691 0.00 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H +ATOM 22160 C CB . ASP F . 178 ? 18.242 -18.454 -90.938 0.00 0 F +ATOM 22140 C CD2 . LEU F . 175 ? 18.038 -22.265 -86.238 0.00 0 F +ATOM 22157 C CA . ASP F . 178 ? 17.326 -19.535 -90.323 0.00 0 F +ATOM 22153 O O . SER F . 177 ? 19.445 -21.286 -90.997 0.00 0 F +ATOM 21500 O OG . SER F . 88 ? 24.441 -19.040 -83.082 -0.14 0 F +ATOM 21495 N N . SER F . 88 ? 24.742 -17.395 -81.067 0.00 0 F +ATOM 20917 C CB . PRO F . 14 ? 25.084 -12.776 -85.400 0.00 0 F +ATOM 21490 C C . THR F . 87 ? 24.634 -16.137 -80.655 0.00 0 F +ATOM 21523 O OG . SER F . 91 ? 18.817 -17.337 -79.564 -0.54 0 F +ATOM 21499 C CB . SER F . 88 ? 23.809 -19.502 -81.902 0.00 0 F +ATOM 21522 C CB . SER F . 91 ? 19.937 -17.878 -78.896 0.00 0 F +ATOM 21724 O OG . SER F . 117 ? 18.108 -15.890 -87.303 -2.95 0 F +ATOM 21715 O O . VAL F . 116 ? 20.699 -15.581 -83.649 0.00 0 F +ATOM 20918 C CG . PRO F . 14 ? 24.032 -12.656 -86.462 0.00 0 F +ATOM 22139 C CD1 . LEU F . 175 ? 15.681 -21.358 -86.119 0.00 0 F +ATOM 21730 O OG . SER F . 118 ? 22.101 -13.894 -89.703 -0.95 0 F +ATOM 21725 N N . SER F . 118 ? 20.184 -13.457 -87.766 0.00 0 F +ATOM 21723 C CB . SER F . 117 ? 18.031 -15.279 -86.025 0.00 0 F +ATOM 21712 N N . VAL F . 116 ? 18.797 -14.790 -81.214 -1.09 0 F +ATOM 21720 C CA . SER F . 117 ? 19.268 -14.426 -85.737 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 21709 C CB . THR F . 115 ? 15.550 -15.448 -80.691 0.00 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr index a4f63cfb..2d624388 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2135 HEADER 6 - Hydrophobicity Score : 11.3333 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.1667 -HEADER 9 - Real volume (approximation) : 403.1773 +HEADER 9 - Real volume (approximation) : 405.9776 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif index 8f55e0ad..4766ed64 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 218: 6 - Hydrophobicity Score : 24.7500 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 989.0657 +9 - Pocket volume (Monte Carlo) : 961.9335 10 -Pocket volume (convex hull) : 353.4522 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.2308 diff --git a/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr index 7b6c0df8..fb1f01d0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1509 HEADER 6 - Hydrophobicity Score : 24.7500 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 989.0657 +HEADER 9 - Real volume (approximation) : 961.9335 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.2308 HEADER 12 - Number of apolar alpha sphere : 39 diff --git a/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif index 67596a92..c5fcec25 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 219: 6 - Hydrophobicity Score : 21.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 282.8537 +9 - Pocket volume (Monte Carlo) : 280.2630 10 -Pocket volume (convex hull) : 3.8885 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21015 N N . PHE H . 29 ? 13.347 -3.317 -52.292 -3.70 0 H -ATOM 21026 N N . THR H . 30 ? 16.234 -2.908 -51.989 0.00 0 H -ATOM 21032 C CG2 . THR H . 30 ? 17.862 -0.492 -52.452 0.00 0 H -ATOM 21031 O OG1 . THR H . 30 ? 17.558 -1.021 -50.120 -2.28 0 H -ATOM 21418 N ND2 . ASN H . 77 ? 10.852 -0.035 -55.719 0.00 0 H -ATOM 21009 C CA . THR H . 28 ? 12.101 -3.485 -50.256 0.00 0 H -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H -ATOM 20999 O O . TYR H . 27 ? 10.232 -4.045 -52.122 -1.21 0 H -ATOM 21012 C CB . THR H . 28 ? 12.385 -2.757 -48.910 0.00 0 H +ATOM 21015 N N . PHE F . 29 ? 13.347 -3.317 -52.292 -3.70 0 F +ATOM 21026 N N . THR F . 30 ? 16.234 -2.908 -51.989 0.00 0 F +ATOM 21032 C CG2 . THR F . 30 ? 17.862 -0.492 -52.452 0.00 0 F +ATOM 21031 O OG1 . THR F . 30 ? 17.558 -1.021 -50.120 -2.28 0 F +ATOM 21418 N ND2 . ASN F . 77 ? 10.852 -0.035 -55.719 0.00 0 F +ATOM 21009 C CA . THR F . 28 ? 12.101 -3.485 -50.256 0.00 0 F +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F +ATOM 20999 O O . TYR F . 27 ? 10.232 -4.045 -52.122 -1.21 0 F +ATOM 21012 C CB . THR F . 28 ? 12.385 -2.757 -48.910 0.00 0 F ATOM 7435 N NZ . LYS B . 382 ? 12.995 1.467 -46.999 -4.37 0 B -ATOM 21417 O OD1 . ASN H . 77 ? 13.073 0.262 -55.720 -0.81 0 H +ATOM 21417 O OD1 . ASN F . 77 ? 13.073 0.262 -55.720 -0.81 0 F ATOM 7434 C CE . LYS B . 382 ? 13.879 2.649 -47.191 0.00 0 B -ATOM 21398 C CG2 . THR H . 74 ? 17.370 2.558 -54.583 0.00 0 H -ATOM 21019 C CB . PHE H . 29 ? 14.240 -2.515 -54.403 0.00 0 H +ATOM 21398 C CG2 . THR F . 74 ? 17.370 2.558 -54.583 0.00 0 F +ATOM 21019 C CB . PHE F . 29 ? 14.240 -2.515 -54.403 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr index 2b28657a..53239ab7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0961 HEADER 6 - Hydrophobicity Score : 21.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 282.8537 +HEADER 9 - Real volume (approximation) : 280.2630 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif index f4a7c734..d5fa0c5b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 21: 6 - Hydrophobicity Score : 29.5000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 99.3241 +9 - Pocket volume (Monte Carlo) : 96.5316 10 -Pocket volume (convex hull) : 1.6267 11 - Charge Score : 0 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr index c3ac8d8f..aa954715 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6214 HEADER 6 - Hydrophobicity Score : 29.5000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 99.3241 +HEADER 9 - Real volume (approximation) : 96.5316 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif index 423e05e6..17fc6c7f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 220: 6 - Hydrophobicity Score : 9.8182 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.3636 -9 - Pocket volume (Monte Carlo) : 379.1405 +9 - Pocket volume (Monte Carlo) : 376.5864 10 -Pocket volume (convex hull) : 35.6884 11 - Charge Score : 1 12 - Local hydrophobic density Score : 17.5789 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21137 C CG . PRO H . 41 ? 16.830 -23.709 -76.469 0.00 0 H -ATOM 21128 N NE . ARG H . 40 ? 23.001 -22.871 -75.714 0.00 0 H -ATOM 21498 O O . SER H . 88 ? 22.667 -19.411 -78.967 -2.69 0 H -ATOM 21127 C CD . ARG H . 40 ? 22.022 -21.837 -75.341 0.00 0 H -ATOM 21521 O O . SER H . 91 ? 19.839 -19.402 -76.320 -2.14 0 H -ATOM 21522 C CB . SER H . 91 ? 19.937 -17.878 -78.896 0.00 0 H -ATOM 21523 O OG . SER H . 91 ? 18.817 -17.337 -79.564 -0.54 0 H -ATOM 21138 C CD . PRO H . 41 ? 17.679 -23.103 -75.379 0.00 0 H -ATOM 21136 C CB . PRO H . 41 ? 16.715 -25.176 -76.188 0.00 0 H -ATOM 21139 N N . GLY H . 42 ? 18.696 -26.857 -74.502 -0.42 0 H -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 21535 C CG2 . VAL H . 93 ? 13.539 -18.826 -72.724 0.00 0 H -ATOM 21115 O O . GLN H . 39 ? 17.574 -21.060 -71.877 0.00 0 H -ATOM 21520 C C . SER H . 91 ? 19.482 -18.221 -76.414 0.00 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H -ATOM 21133 C CA . PRO H . 41 ? 16.846 -25.272 -74.673 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 21525 C CA . ALA H . 92 ? 18.046 -18.381 -74.429 0.00 0 H -ATOM 21529 N N . VAL H . 93 ? 16.359 -18.211 -72.717 -1.09 0 H -ATOM 21526 C C . ALA H . 92 ? 16.894 -17.638 -73.790 0.00 0 H -ATOM 21696 C CB . SER H . 113 ? 12.945 -15.837 -75.173 0.00 0 H -ATOM 21527 O O . ALA H . 92 ? 16.490 -16.583 -74.261 -1.07 0 H -ATOM 21524 N N . ALA H . 92 ? 18.599 -17.663 -75.584 0.00 0 H +ATOM 21137 C CG . PRO F . 41 ? 16.830 -23.709 -76.469 0.00 0 F +ATOM 21128 N NE . ARG F . 40 ? 23.001 -22.871 -75.714 0.00 0 F +ATOM 21498 O O . SER F . 88 ? 22.667 -19.411 -78.967 -2.69 0 F +ATOM 21127 C CD . ARG F . 40 ? 22.022 -21.837 -75.341 0.00 0 F +ATOM 21521 O O . SER F . 91 ? 19.839 -19.402 -76.320 -2.14 0 F +ATOM 21522 C CB . SER F . 91 ? 19.937 -17.878 -78.896 0.00 0 F +ATOM 21523 O OG . SER F . 91 ? 18.817 -17.337 -79.564 -0.54 0 F +ATOM 21138 C CD . PRO F . 41 ? 17.679 -23.103 -75.379 0.00 0 F +ATOM 21136 C CB . PRO F . 41 ? 16.715 -25.176 -76.188 0.00 0 F +ATOM 21139 N N . GLY F . 42 ? 18.696 -26.857 -74.502 -0.42 0 F +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 21535 C CG2 . VAL F . 93 ? 13.539 -18.826 -72.724 0.00 0 F +ATOM 21115 O O . GLN F . 39 ? 17.574 -21.060 -71.877 0.00 0 F +ATOM 21520 C C . SER F . 91 ? 19.482 -18.221 -76.414 0.00 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F +ATOM 21133 C CA . PRO F . 41 ? 16.846 -25.272 -74.673 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 21525 C CA . ALA F . 92 ? 18.046 -18.381 -74.429 0.00 0 F +ATOM 21529 N N . VAL F . 93 ? 16.359 -18.211 -72.717 -1.09 0 F +ATOM 21526 C C . ALA F . 92 ? 16.894 -17.638 -73.790 0.00 0 F +ATOM 21696 C CB . SER F . 113 ? 12.945 -15.837 -75.173 0.00 0 F +ATOM 21527 O O . ALA F . 92 ? 16.490 -16.583 -74.261 -1.07 0 F +ATOM 21524 N N . ALA F . 92 ? 18.599 -17.663 -75.584 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr index b8cc7e82..fb8217ac 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1690 HEADER 6 - Hydrophobicity Score : 9.8182 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.3636 -HEADER 9 - Real volume (approximation) : 379.1405 +HEADER 9 - Real volume (approximation) : 376.5864 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 17.5789 HEADER 12 - Number of apolar alpha sphere : 19 diff --git a/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif index 871ce6c8..731f8cbb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 221: 6 - Hydrophobicity Score : 4.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 213.5472 +9 - Pocket volume (Monte Carlo) : 217.2523 10 -Pocket volume (convex hull) : 3.4667 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr index 5ded7831..f89a51b4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1384 HEADER 6 - Hydrophobicity Score : 4.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 213.5472 +HEADER 9 - Real volume (approximation) : 217.2523 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif index ac330bed..7e4cf6ff 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 222: 6 - Hydrophobicity Score : 23.5000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3571 -9 - Pocket volume (Monte Carlo) : 457.9767 +9 - Pocket volume (Monte Carlo) : 453.7097 10 -Pocket volume (convex hull) : 62.9876 11 - Charge Score : 1 12 - Local hydrophobic density Score : 9.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16237 O O . GLY E . 62 ? -52.693 -60.921 -2.501 0.00 0 E -ATOM 16102 N NH2 . ARG E . 44 ? -55.184 -61.861 4.523 0.00 0 E -ATOM 16251 C CD . PRO E . 64 ? -55.355 -63.047 -1.988 0.00 0 E -ATOM 16250 C CG . PRO E . 64 ? -55.122 -64.511 -1.832 0.00 0 E -ATOM 16244 C CG2 . VAL E . 63 ? -56.342 -58.388 -2.146 0.00 0 E -ATOM 16239 C CA . VAL E . 63 ? -55.320 -60.432 -3.172 0.00 0 E -ATOM 16162 C CD2 . LEU E . 52 ? -59.070 -58.892 0.453 0.00 0 E -ATOM 16280 C CE2 . PHE E . 67 ? -59.052 -64.009 -0.259 0.00 0 E -ATOM 16281 C CZ . PHE E . 67 ? -59.725 -63.670 0.907 0.00 0 E -ATOM 16150 O O . LEU E . 51 ? -57.658 -55.393 -0.359 -2.14 0 E -ATOM 16142 C CD . ARG E . 50 ? -54.063 -56.482 4.132 0.00 0 E -ATOM 16101 N NH1 . ARG E . 44 ? -54.409 -60.007 5.641 -0.84 0 E -ATOM 16082 C CD2 . LEU E . 42 ? -58.578 -60.345 5.081 0.00 0 E -ATOM 16140 C CB . ARG E . 50 ? -56.325 -55.392 3.822 0.00 0 E -ATOM 16143 N NE . ARG E . 50 ? -53.290 -56.986 5.268 -1.09 0 E -ATOM 16146 N NH2 . ARG E . 50 ? -51.528 -57.025 6.735 0.00 0 E -ATOM 16144 C CZ . ARG E . 50 ? -52.128 -56.487 5.683 0.00 0 E -ATOM 16231 O O . SER E . 61 ? -53.300 -56.689 -3.056 0.00 0 E -ATOM 16235 C CA . GLY E . 62 ? -51.835 -59.015 -3.622 0.00 0 E -ATOM 16270 N NH2 . ARG E . 66 ? -56.431 -67.132 0.308 -1.09 0 E -ATOM 16411 C CB . ALA E . 86 ? -54.451 -66.100 5.389 0.00 0 E -ATOM 16400 O OE1 . GLU E . 84 ? -54.070 -69.552 2.070 0.00 0 E -ATOM 16236 C C . GLY E . 62 ? -52.943 -59.947 -3.198 0.00 0 E -ATOM 16418 O OD1 . ASP E . 87 ? -57.916 -66.086 3.043 -1.07 0 E +ATOM 16237 O O . GLY L . 62 ? -52.693 -60.921 -2.501 0.00 0 L +ATOM 16102 N NH2 . ARG L . 44 ? -55.184 -61.861 4.523 0.00 0 L +ATOM 16251 C CD . PRO L . 64 ? -55.355 -63.047 -1.988 0.00 0 L +ATOM 16250 C CG . PRO L . 64 ? -55.122 -64.511 -1.832 0.00 0 L +ATOM 16244 C CG2 . VAL L . 63 ? -56.342 -58.388 -2.146 0.00 0 L +ATOM 16239 C CA . VAL L . 63 ? -55.320 -60.432 -3.172 0.00 0 L +ATOM 16162 C CD2 . LEU L . 52 ? -59.070 -58.892 0.453 0.00 0 L +ATOM 16280 C CE2 . PHE L . 67 ? -59.052 -64.009 -0.259 0.00 0 L +ATOM 16281 C CZ . PHE L . 67 ? -59.725 -63.670 0.907 0.00 0 L +ATOM 16150 O O . LEU L . 51 ? -57.658 -55.393 -0.359 -2.14 0 L +ATOM 16142 C CD . ARG L . 50 ? -54.063 -56.482 4.132 0.00 0 L +ATOM 16101 N NH1 . ARG L . 44 ? -54.409 -60.007 5.641 -0.84 0 L +ATOM 16082 C CD2 . LEU L . 42 ? -58.578 -60.345 5.081 0.00 0 L +ATOM 16140 C CB . ARG L . 50 ? -56.325 -55.392 3.822 0.00 0 L +ATOM 16143 N NE . ARG L . 50 ? -53.290 -56.986 5.268 -1.09 0 L +ATOM 16146 N NH2 . ARG L . 50 ? -51.528 -57.025 6.735 0.00 0 L +ATOM 16144 C CZ . ARG L . 50 ? -52.128 -56.487 5.683 0.00 0 L +ATOM 16231 O O . SER L . 61 ? -53.300 -56.689 -3.056 0.00 0 L +ATOM 16235 C CA . GLY L . 62 ? -51.835 -59.015 -3.622 0.00 0 L +ATOM 16270 N NH2 . ARG L . 66 ? -56.431 -67.132 0.308 -1.09 0 L +ATOM 16411 C CB . ALA L . 86 ? -54.451 -66.100 5.389 0.00 0 L +ATOM 16400 O OE1 . GLU L . 84 ? -54.070 -69.552 2.070 0.00 0 L +ATOM 16236 C C . GLY L . 62 ? -52.943 -59.947 -3.198 0.00 0 L +ATOM 16418 O OD1 . ASP L . 87 ? -57.916 -66.086 3.043 -1.07 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr index f2c32bc5..3162ee71 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1267 HEADER 6 - Hydrophobicity Score : 23.5000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3571 -HEADER 9 - Real volume (approximation) : 457.9767 +HEADER 9 - Real volume (approximation) : 453.7097 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif index 7570287b..03d8d7fc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 223: 6 - Hydrophobicity Score : 32.0000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.9091 -9 - Pocket volume (Monte Carlo) : 303.5009 +9 - Pocket volume (Monte Carlo) : 310.0572 10 -Pocket volume (convex hull) : 23.9918 11 - Charge Score : -1 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr index eb1ae76c..3b853869 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1041 HEADER 6 - Hydrophobicity Score : 32.0000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.9091 -HEADER 9 - Real volume (approximation) : 303.5009 +HEADER 9 - Real volume (approximation) : 310.0572 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif index 296526ee..22d17ac9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 224: 6 - Hydrophobicity Score : 19.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5789 -9 - Pocket volume (Monte Carlo) : 841.0927 +9 - Pocket volume (Monte Carlo) : 854.7332 10 -Pocket volume (convex hull) : 252.0537 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.9000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr index e7973f65..59126310 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2773 HEADER 6 - Hydrophobicity Score : 19.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5789 -HEADER 9 - Real volume (approximation) : 841.0927 +HEADER 9 - Real volume (approximation) : 854.7332 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.9000 HEADER 12 - Number of apolar alpha sphere : 20 diff --git a/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif index 8a7b1cfa..9a479f0b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 225: 6 - Hydrophobicity Score : 10.1667 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.4167 -9 - Pocket volume (Monte Carlo) : 377.8955 +9 - Pocket volume (Monte Carlo) : 381.2901 10 -Pocket volume (convex hull) : 37.3264 11 - Charge Score : 1 12 - Local hydrophobic density Score : 9.2727 diff --git a/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr index 0206c978..491fdd42 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4042 HEADER 6 - Hydrophobicity Score : 10.1667 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.4167 -HEADER 9 - Real volume (approximation) : 377.8955 +HEADER 9 - Real volume (approximation) : 381.2901 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 9.2727 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif index f5afd721..82e5b59a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 226: 6 - Hydrophobicity Score : 20.1250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2500 -9 - Pocket volume (Monte Carlo) : 437.2466 +9 - Pocket volume (Monte Carlo) : 442.6917 10 -Pocket volume (convex hull) : 34.9383 11 - Charge Score : 0 12 - Local hydrophobic density Score : 15.7647 diff --git a/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr index 4cfe3b99..3c3d2af8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2379 HEADER 6 - Hydrophobicity Score : 20.1250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 437.2466 +HEADER 9 - Real volume (approximation) : 442.6917 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 15.7647 HEADER 12 - Number of apolar alpha sphere : 17 diff --git a/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif index ca5a8605..398039f2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 227: 6 - Hydrophobicity Score : 11.5000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 500.3497 +9 - Pocket volume (Monte Carlo) : 507.3692 10 -Pocket volume (convex hull) : 62.2097 11 - Charge Score : -2 12 - Local hydrophobic density Score : 1.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16252 N N . ASP E . 65 ? -56.884 -64.956 -6.054 -3.03 0 E -ATOM 16256 C CB . ASP E . 65 ? -57.543 -65.817 -8.251 0.00 0 E -ATOM 16253 C CA . ASP E . 65 ? -58.006 -65.069 -6.994 0.00 0 E -ATOM 16241 O O . VAL E . 63 ? -55.805 -61.539 -5.255 -2.95 0 E -ATOM 16258 O OD1 . ASP E . 65 ? -58.995 -64.444 -9.569 -4.43 0 E -ATOM 16234 N N . GLY E . 62 ? -52.269 -58.010 -4.576 -0.42 0 E -ATOM 16229 C CA . SER E . 61 ? -53.232 -55.944 -5.325 0.00 0 E +ATOM 16252 N N . ASP L . 65 ? -56.884 -64.956 -6.054 -3.03 0 L +ATOM 16256 C CB . ASP L . 65 ? -57.543 -65.817 -8.251 0.00 0 L +ATOM 16253 C CA . ASP L . 65 ? -58.006 -65.069 -6.994 0.00 0 L +ATOM 16241 O O . VAL L . 63 ? -55.805 -61.539 -5.255 -2.95 0 L +ATOM 16258 O OD1 . ASP L . 65 ? -58.995 -64.444 -9.569 -4.43 0 L +ATOM 16234 N N . GLY L . 62 ? -52.269 -58.010 -4.576 -0.42 0 L +ATOM 16229 C CA . SER L . 61 ? -53.232 -55.944 -5.325 0.00 0 L ATOM 13520 N NH2 . ARG D . 155 ? -54.333 -54.870 -8.058 -3.28 0 D -ATOM 16226 O O . ALA E . 60 ? -55.730 -57.188 -5.292 -1.07 0 E +ATOM 16226 O O . ALA L . 60 ? -55.730 -57.188 -5.292 -1.07 0 L ATOM 13481 N ND2 . ASN D . 151 ? -57.248 -57.254 -10.256 0.00 0 D -ATOM 16219 C CB . LEU E . 59 ? -59.076 -58.423 -7.398 0.00 0 E -ATOM 16222 C CD2 . LEU E . 59 ? -58.900 -60.725 -6.509 0.00 0 E +ATOM 16219 C CB . LEU L . 59 ? -59.076 -58.423 -7.398 0.00 0 L +ATOM 16222 C CD2 . LEU L . 59 ? -58.900 -60.725 -6.509 0.00 0 L ATOM 13456 O OD1 . ASP D . 148 ? -55.429 -62.249 -15.143 -0.14 0 D ATOM 13478 C CB . ASN D . 151 ? -57.850 -56.990 -12.583 0.00 0 D -ATOM 16221 C CD1 . LEU E . 59 ? -60.945 -60.010 -7.766 0.00 0 E +ATOM 16221 C CD1 . LEU L . 59 ? -60.945 -60.010 -7.766 0.00 0 L ATOM 13451 C CA . ASP D . 148 ? -55.516 -59.552 -15.545 0.00 0 D ATOM 13446 O O . THR D . 147 ? -58.156 -58.591 -15.638 -1.88 0 D ATOM 13448 O OG1 . THR D . 147 ? -58.707 -62.380 -16.937 -0.95 0 D @@ -66,6 +66,6 @@ ATOM 13479 C CG . ASN D . 151 ? -58.216 -56.946 -11.116 0.00 0 ATOM 13480 O OD1 . ASN D . 151 ? -59.353 -56.633 -10.754 -0.14 0 D ATOM 13489 O OE1 . GLU D . 152 ? -52.495 -55.284 -11.189 -2.95 0 D ATOM 13457 O OD2 . ASP D . 148 ? -53.227 -62.382 -15.238 -1.21 0 D -ATOM 16232 C CB . SER E . 61 ? -52.115 -54.916 -5.390 0.00 0 E +ATOM 16232 C CB . SER L . 61 ? -52.115 -54.916 -5.390 0.00 0 L ATOM 15010 C CD1 . ILE D . 348 ? -51.773 -58.375 -16.636 0.00 0 D # diff --git a/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr index 2e43e23c..838c1639 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1574 HEADER 6 - Hydrophobicity Score : 11.5000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 500.3497 +HEADER 9 - Real volume (approximation) : 507.3692 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif index 079df67f..6593b5e6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 228: 6 - Hydrophobicity Score : 10.4167 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2500 -9 - Pocket volume (Monte Carlo) : 606.8438 +9 - Pocket volume (Monte Carlo) : 592.2717 10 -Pocket volume (convex hull) : 96.1698 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.2000 @@ -39,40 +39,40 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19109 N NH1 . ARG F . 218 ? -55.492 -76.306 53.204 0.00 0 F -ATOM 18476 O O . GLY F . 132 ? -57.070 -77.096 47.891 -7.90 0 F -ATOM 18474 C CA . GLY F . 132 ? -57.288 -75.038 46.678 0.00 0 F -ATOM 19106 C CD . ARG F . 218 ? -53.131 -76.165 51.611 0.00 0 F -ATOM 19101 C CA . ARG F . 218 ? -52.383 -74.499 48.346 0.00 0 F -ATOM 17449 C CB . GLU E . 218 ? -62.396 -77.136 52.352 0.00 0 E -ATOM 17451 C CD . GLU E . 218 ? -63.576 -78.392 50.529 0.00 0 E -ATOM 17453 O OE2 . GLU E . 218 ? -62.986 -79.491 50.468 0.00 0 E -ATOM 17454 N N . CYS E . 219 ? -59.995 -77.185 53.801 -8.08 0 E -ATOM 17458 C CB . CYS E . 219 ? -58.041 -76.619 55.244 0.00 0 E -ATOM 17429 O O . ARG E . 216 ? -62.250 -71.772 53.752 0.00 0 E -ATOM 19110 N NH2 . ARG F . 218 ? -55.780 -78.512 52.627 -4.79 0 F -ATOM 17457 O O . CYS E . 219 ? -59.655 -79.806 54.863 -4.02 0 E -ATOM 17455 C CA . CYS E . 219 ? -58.689 -77.663 54.315 0.00 0 E -ATOM 17445 N N . GLU E . 218 ? -62.684 -75.365 54.036 -1.09 0 E -ATOM 17421 O O . ASN E . 215 ? -63.222 -73.600 50.847 -2.14 0 E -ATOM 17415 C CE1 . PHE E . 214 ? -60.844 -72.311 48.169 0.00 0 E -ATOM 17431 C CG . ARG E . 216 ? -63.350 -68.761 52.876 0.00 0 E -ATOM 17243 O OE2 . GLU E . 192 ? -60.880 -63.192 55.388 0.00 0 E -ATOM 17432 C CD . ARG E . 216 ? -63.992 -67.393 53.071 0.00 0 E -ATOM 17435 N NH1 . ARG E . 216 ? -64.470 -67.407 55.862 -1.26 0 E -ATOM 17232 C CE2 . TYR E . 191 ? -62.248 -65.421 50.741 0.00 0 E -ATOM 16753 C CD1 . LEU E . 130 ? -57.547 -64.362 51.569 0.00 0 E -ATOM 19102 C C . ARG F . 218 ? -52.682 -73.016 48.160 0.00 0 F -ATOM 19104 C CB . ARG F . 218 ? -52.043 -74.804 49.815 0.00 0 F -ATOM 16708 C CG . PRO E . 124 ? -58.197 -70.602 45.968 0.00 0 E -ATOM 17452 O OE1 . GLU E . 218 ? -64.044 -77.814 49.528 0.00 0 E -ATOM 18475 C C . GLY F . 132 ? -57.441 -76.540 46.855 0.00 0 F -ATOM 17413 C CD1 . PHE E . 214 ? -61.617 -72.806 47.125 0.00 0 E -ATOM 18482 O OG . SER F . 133 ? -60.564 -78.388 45.866 -4.43 0 F -ATOM 18478 C CA . SER F . 133 ? -58.141 -78.647 45.804 0.00 0 F -ATOM 18481 C CB . SER F . 133 ? -59.495 -79.016 45.185 0.00 0 F -ATOM 17417 C CZ . PHE E . 214 ? -61.226 -71.142 48.818 0.00 0 E -ATOM 16713 O O . PRO E . 125 ? -56.861 -66.740 47.566 0.00 0 E -ATOM 16707 C CB . PRO E . 124 ? -59.279 -69.722 46.490 0.00 0 E -ATOM 17234 O OH . TYR E . 191 ? -62.005 -67.472 49.573 -2.14 0 E +ATOM 19109 N NH1 . ARG H . 218 ? -55.492 -76.306 53.204 0.00 0 H +ATOM 18476 O O . GLY H . 132 ? -57.070 -77.096 47.891 -7.90 0 H +ATOM 18474 C CA . GLY H . 132 ? -57.288 -75.038 46.678 0.00 0 H +ATOM 19106 C CD . ARG H . 218 ? -53.131 -76.165 51.611 0.00 0 H +ATOM 19101 C CA . ARG H . 218 ? -52.383 -74.499 48.346 0.00 0 H +ATOM 17449 C CB . GLU L . 218 ? -62.396 -77.136 52.352 0.00 0 L +ATOM 17451 C CD . GLU L . 218 ? -63.576 -78.392 50.529 0.00 0 L +ATOM 17453 O OE2 . GLU L . 218 ? -62.986 -79.491 50.468 0.00 0 L +ATOM 17454 N N . CYS L . 219 ? -59.995 -77.185 53.801 -8.08 0 L +ATOM 17458 C CB . CYS L . 219 ? -58.041 -76.619 55.244 0.00 0 L +ATOM 17429 O O . ARG L . 216 ? -62.250 -71.772 53.752 0.00 0 L +ATOM 19110 N NH2 . ARG H . 218 ? -55.780 -78.512 52.627 -4.79 0 H +ATOM 17457 O O . CYS L . 219 ? -59.655 -79.806 54.863 -4.02 0 L +ATOM 17455 C CA . CYS L . 219 ? -58.689 -77.663 54.315 0.00 0 L +ATOM 17445 N N . GLU L . 218 ? -62.684 -75.365 54.036 -1.09 0 L +ATOM 17421 O O . ASN L . 215 ? -63.222 -73.600 50.847 -2.14 0 L +ATOM 17415 C CE1 . PHE L . 214 ? -60.844 -72.311 48.169 0.00 0 L +ATOM 17431 C CG . ARG L . 216 ? -63.350 -68.761 52.876 0.00 0 L +ATOM 17243 O OE2 . GLU L . 192 ? -60.880 -63.192 55.388 0.00 0 L +ATOM 17432 C CD . ARG L . 216 ? -63.992 -67.393 53.071 0.00 0 L +ATOM 17435 N NH1 . ARG L . 216 ? -64.470 -67.407 55.862 -1.26 0 L +ATOM 17232 C CE2 . TYR L . 191 ? -62.248 -65.421 50.741 0.00 0 L +ATOM 16753 C CD1 . LEU L . 130 ? -57.547 -64.362 51.569 0.00 0 L +ATOM 19102 C C . ARG H . 218 ? -52.682 -73.016 48.160 0.00 0 H +ATOM 19104 C CB . ARG H . 218 ? -52.043 -74.804 49.815 0.00 0 H +ATOM 16708 C CG . PRO L . 124 ? -58.197 -70.602 45.968 0.00 0 L +ATOM 17452 O OE1 . GLU L . 218 ? -64.044 -77.814 49.528 0.00 0 L +ATOM 18475 C C . GLY H . 132 ? -57.441 -76.540 46.855 0.00 0 H +ATOM 17413 C CD1 . PHE L . 214 ? -61.617 -72.806 47.125 0.00 0 L +ATOM 18482 O OG . SER H . 133 ? -60.564 -78.388 45.866 -4.43 0 H +ATOM 18478 C CA . SER H . 133 ? -58.141 -78.647 45.804 0.00 0 H +ATOM 18481 C CB . SER H . 133 ? -59.495 -79.016 45.185 0.00 0 H +ATOM 17417 C CZ . PHE L . 214 ? -61.226 -71.142 48.818 0.00 0 L +ATOM 16713 O O . PRO L . 125 ? -56.861 -66.740 47.566 0.00 0 L +ATOM 16707 C CB . PRO L . 124 ? -59.279 -69.722 46.490 0.00 0 L +ATOM 17234 O OH . TYR L . 191 ? -62.005 -67.472 49.573 -2.14 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr index a17b2674..d977dc8e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1977 HEADER 6 - Hydrophobicity Score : 10.4167 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 606.8438 +HEADER 9 - Real volume (approximation) : 592.2717 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.2000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif index d11ea396..058dea38 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 229: 6 - Hydrophobicity Score : 34.0000 7 - Polarity Score : 13 8 - Amino Acid based volume Score : 5.0500 -9 - Pocket volume (Monte Carlo) : 840.5545 +9 - Pocket volume (Monte Carlo) : 838.7328 10 -Pocket volume (convex hull) : 350.5506 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.0000 @@ -39,53 +39,53 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16145 N NH1 . ARG E . 50 ? -51.557 -55.469 5.049 0.00 0 E -ATOM 18306 C CB . TRP F . 108 ? -54.702 -48.811 6.137 0.00 0 F -ATOM 16128 O OG . SER E . 48 ? -54.323 -51.304 8.455 -6.43 0 E -ATOM 18305 O O . TRP F . 108 ? -51.813 -48.351 6.758 0.00 0 F -ATOM 18302 N N . TRP F . 108 ? -53.227 -48.064 4.351 -2.61 0 F -ATOM 16132 O O . PRO E . 49 ? -56.267 -52.382 6.075 -2.14 0 E -ATOM 18264 C CD2 . TYR F . 103 ? -56.966 -47.709 -5.618 0.00 0 F -ATOM 18289 O OD2 . ASP F . 106 ? -54.034 -47.624 -3.684 -2.55 0 F +ATOM 16145 N NH1 . ARG L . 50 ? -51.557 -55.469 5.049 0.00 0 L +ATOM 18306 C CB . TRP H . 108 ? -54.702 -48.811 6.137 0.00 0 H +ATOM 16128 O OG . SER L . 48 ? -54.323 -51.304 8.455 -6.43 0 L +ATOM 18305 O O . TRP H . 108 ? -51.813 -48.351 6.758 0.00 0 H +ATOM 18302 N N . TRP H . 108 ? -53.227 -48.064 4.351 -2.61 0 H +ATOM 16132 O O . PRO L . 49 ? -56.267 -52.382 6.075 -2.14 0 L +ATOM 18264 C CD2 . TYR H . 103 ? -56.966 -47.709 -5.618 0.00 0 H +ATOM 18289 O OD2 . ASP H . 106 ? -54.034 -47.624 -3.684 -2.55 0 H ATOM 13514 C CB . ARG D . 155 ? -55.529 -49.661 -10.350 0.00 0 D -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F -ATOM 18242 C CD1 . LEU F . 100 ? -55.990 -42.016 -7.665 0.00 0 F -ATOM 17696 C CE2 . TYR F . 32 ? -53.670 -42.649 -4.772 0.00 0 F -ATOM 16140 C CB . ARG E . 50 ? -56.325 -55.392 3.822 0.00 0 E -ATOM 16142 C CD . ARG E . 50 ? -54.063 -56.482 4.132 0.00 0 E -ATOM 16150 O O . LEU E . 51 ? -57.658 -55.393 -0.359 -2.14 0 E -ATOM 16147 N N . LEU E . 51 ? -57.730 -53.402 1.695 -1.09 0 E -ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F -ATOM 17486 N N . LEU F . 4 ? -47.918 -45.100 5.269 -4.37 0 F -ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F -ATOM 17648 C CB . TYR F . 27 ? -47.194 -42.094 -3.312 0.00 0 F -ATOM 18229 N NH1 . ARG F . 98 ? -50.929 -43.716 -3.075 -1.09 0 F -ATOM 17475 C CG2 . VAL F . 2 ? -47.673 -46.534 -2.196 0.00 0 F -ATOM 18230 N NH2 . ARG F . 98 ? -52.179 -45.595 -3.497 -4.37 0 F -ATOM 18266 C CE2 . TYR F . 103 ? -56.429 -48.974 -5.434 0.00 0 F -ATOM 18268 O OH . TYR F . 103 ? -56.351 -51.281 -6.023 -2.14 0 F +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H +ATOM 18242 C CD1 . LEU H . 100 ? -55.990 -42.016 -7.665 0.00 0 H +ATOM 17696 C CE2 . TYR H . 32 ? -53.670 -42.649 -4.772 0.00 0 H +ATOM 16140 C CB . ARG L . 50 ? -56.325 -55.392 3.822 0.00 0 L +ATOM 16142 C CD . ARG L . 50 ? -54.063 -56.482 4.132 0.00 0 L +ATOM 16150 O O . LEU L . 51 ? -57.658 -55.393 -0.359 -2.14 0 L +ATOM 16147 N N . LEU L . 51 ? -57.730 -53.402 1.695 -1.09 0 L +ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H +ATOM 17486 N N . LEU H . 4 ? -47.918 -45.100 5.269 -4.37 0 H +ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H +ATOM 17648 C CB . TYR H . 27 ? -47.194 -42.094 -3.312 0.00 0 H +ATOM 18229 N NH1 . ARG H . 98 ? -50.929 -43.716 -3.075 -1.09 0 H +ATOM 17475 C CG2 . VAL H . 2 ? -47.673 -46.534 -2.196 0.00 0 H +ATOM 18230 N NH2 . ARG H . 98 ? -52.179 -45.595 -3.497 -4.37 0 H +ATOM 18266 C CE2 . TYR H . 103 ? -56.429 -48.974 -5.434 0.00 0 H +ATOM 18268 O OH . TYR H . 103 ? -56.351 -51.281 -6.023 -2.14 0 H ATOM 13516 C CD . ARG D . 155 ? -54.140 -51.580 -9.644 0.00 0 D ATOM 13517 N NE . ARG D . 155 ? -54.046 -52.699 -8.721 -1.09 0 D ATOM 13490 O OE2 . GLU D . 152 ? -51.896 -53.180 -10.964 -5.09 0 D -ATOM 16233 O OG . SER E . 61 ? -52.462 -53.886 -6.288 -0.81 0 E -ATOM 18296 C CD1 . TYR F . 107 ? -50.134 -49.171 0.658 0.00 0 F -ATOM 18294 C CB . TYR F . 107 ? -51.875 -47.499 1.412 0.00 0 F -ATOM 18286 C CB . ASP F . 106 ? -55.206 -49.014 -2.141 0.00 0 F -ATOM 16228 N N . SER E . 61 ? -54.522 -55.290 -5.150 -1.09 0 E -ATOM 16232 C CB . SER E . 61 ? -52.115 -54.916 -5.390 0.00 0 E -ATOM 16227 C CB . ALA E . 60 ? -57.157 -54.666 -3.644 0.00 0 E -ATOM 18301 O OH . TYR F . 107 ? -49.300 -50.643 -2.586 0.00 0 F -ATOM 16231 O O . SER E . 61 ? -53.300 -56.689 -3.056 0.00 0 E -ATOM 18298 C CE1 . TYR F . 107 ? -49.505 -49.933 -0.318 0.00 0 F -ATOM 18300 C CZ . TYR F . 107 ? -49.945 -49.868 -1.640 0.00 0 F +ATOM 16233 O OG . SER L . 61 ? -52.462 -53.886 -6.288 -0.81 0 L +ATOM 18296 C CD1 . TYR H . 107 ? -50.134 -49.171 0.658 0.00 0 H +ATOM 18294 C CB . TYR H . 107 ? -51.875 -47.499 1.412 0.00 0 H +ATOM 18286 C CB . ASP H . 106 ? -55.206 -49.014 -2.141 0.00 0 H +ATOM 16228 N N . SER L . 61 ? -54.522 -55.290 -5.150 -1.09 0 L +ATOM 16232 C CB . SER L . 61 ? -52.115 -54.916 -5.390 0.00 0 L +ATOM 16227 C CB . ALA L . 60 ? -57.157 -54.666 -3.644 0.00 0 L +ATOM 18301 O OH . TYR H . 107 ? -49.300 -50.643 -2.586 0.00 0 H +ATOM 16231 O O . SER L . 61 ? -53.300 -56.689 -3.056 0.00 0 L +ATOM 18298 C CE1 . TYR H . 107 ? -49.505 -49.933 -0.318 0.00 0 H +ATOM 18300 C CZ . TYR H . 107 ? -49.945 -49.868 -1.640 0.00 0 H ATOM 13513 O O . ARG D . 155 ? -56.786 -46.683 -10.580 -5.76 0 D -ATOM 18261 C CB . TYR F . 103 ? -58.553 -46.119 -6.745 0.00 0 F +ATOM 18261 C CB . TYR H . 103 ? -58.553 -46.119 -6.745 0.00 0 H ATOM 13526 C CG1 . ILE D . 156 ? -53.493 -47.244 -13.491 0.00 0 D -ATOM 18285 O O . ASP F . 106 ? -54.229 -50.285 0.589 0.00 0 F -ATOM 18308 C CD1 . TRP F . 108 ? -56.333 -49.189 4.143 0.00 0 F -ATOM 16141 C CG . ARG E . 50 ? -55.018 -55.386 4.590 0.00 0 E -ATOM 16137 C CA . ARG E . 50 ? -57.080 -54.079 3.937 0.00 0 E -ATOM 18291 C CA . TYR F . 107 ? -53.153 -48.124 1.931 0.00 0 F -ATOM 16151 C CB . LEU E . 51 ? -58.165 -52.339 -0.494 0.00 0 E -ATOM 18299 C CE2 . TYR F . 107 ? -51.013 -49.046 -1.990 0.00 0 F +ATOM 18285 O O . ASP H . 106 ? -54.229 -50.285 0.589 0.00 0 H +ATOM 18308 C CD1 . TRP H . 108 ? -56.333 -49.189 4.143 0.00 0 H +ATOM 16141 C CG . ARG L . 50 ? -55.018 -55.386 4.590 0.00 0 L +ATOM 16137 C CA . ARG L . 50 ? -57.080 -54.079 3.937 0.00 0 L +ATOM 18291 C CA . TYR H . 107 ? -53.153 -48.124 1.931 0.00 0 H +ATOM 16151 C CB . LEU L . 51 ? -58.165 -52.339 -0.494 0.00 0 L +ATOM 18299 C CE2 . TYR H . 107 ? -51.013 -49.046 -1.990 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr index f700242c..ae96c2b0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0901 HEADER 6 - Hydrophobicity Score : 34.0000 HEADER 7 - Polarity Score : 13 HEADER 8 - Volume Score : 5.0500 -HEADER 9 - Real volume (approximation) : 840.5545 +HEADER 9 - Real volume (approximation) : 838.7328 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif index ed8a6cf0..ab5edf8c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 22: 6 - Hydrophobicity Score : -0.6667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.1667 -9 - Pocket volume (Monte Carlo) : 237.2463 +9 - Pocket volume (Monte Carlo) : 238.0400 10 -Pocket volume (convex hull) : 5.5666 11 - Charge Score : 2 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr index 43f09b72..9bc961f2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6086 HEADER 6 - Hydrophobicity Score : -0.6667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.1667 -HEADER 9 - Real volume (approximation) : 237.2463 +HEADER 9 - Real volume (approximation) : 238.0400 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif index b54da086..589d70be 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 230: 6 - Hydrophobicity Score : 33.1765 7 - Polarity Score : 11 8 - Amino Acid based volume Score : 5.1176 -9 - Pocket volume (Monte Carlo) : 473.0923 +9 - Pocket volume (Monte Carlo) : 490.6863 10 -Pocket volume (convex hull) : 48.9885 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.6667 @@ -40,28 +40,28 @@ _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id ATOM 5689 C CG2 . ILE B . 156 ? 13.352 -13.977 -40.246 0.00 0 B -ATOM 21608 C CD2 . LEU H . 102 ? 17.527 -16.045 -43.655 0.00 0 H +ATOM 21608 C CD2 . LEU F . 102 ? 17.527 -16.045 -43.655 0.00 0 F ATOM 5376 O O . GLU B . 119 ? 18.555 -11.961 -42.010 -5.36 0 B ATOM 5686 O O . ILE B . 156 ? 16.125 -15.336 -40.422 -3.21 0 B ATOM 7560 C CD1 . ILE B . 400 ? 15.834 -9.409 -44.206 0.00 0 B -ATOM 21594 C CD1 . LEU H . 100 ? 16.676 -12.945 -47.191 0.00 0 H -ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H +ATOM 21594 C CD1 . LEU F . 100 ? 16.676 -12.945 -47.191 0.00 0 F +ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F ATOM 7237 O OD1 . ASN B . 356 ? 9.103 -10.251 -40.742 0.00 0 B ATOM 5367 N NH2 . ARG B . 117 ? 13.629 -7.764 -40.531 -2.19 0 B ATOM 5688 C CG1 . ILE B . 156 ? 11.609 -15.498 -41.179 0.00 0 B -ATOM 21582 N NH2 . ARG H . 98 ? 11.025 -12.632 -50.802 0.00 0 H -ATOM 21641 O OD2 . ASP H . 106 ? 12.443 -15.272 -50.779 -1.07 0 H +ATOM 21582 N NH2 . ARG F . 98 ? 11.025 -12.632 -50.802 0.00 0 F +ATOM 21641 O OD2 . ASP F . 106 ? 12.443 -15.272 -50.779 -1.07 0 F ATOM 5677 C CG . ARG B . 155 ? 10.897 -18.103 -45.221 0.00 0 B ATOM 5675 O O . ARG B . 155 ? 13.870 -16.810 -44.127 -4.29 0 B ATOM 5684 C CA . ILE B . 156 ? 14.068 -16.128 -41.403 0.00 0 B -ATOM 21618 C CE2 . TYR H . 103 ? 12.331 -17.801 -48.936 0.00 0 H -ATOM 21651 C CE2 . TYR H . 107 ? 8.047 -15.021 -52.472 0.00 0 H -ATOM 21653 O OH . TYR H . 107 ? 5.665 -15.115 -52.112 -2.28 0 H -ATOM 20827 C CG2 . VAL H . 2 ? 6.944 -10.224 -51.704 0.00 0 H -ATOM 21616 C CD2 . TYR H . 103 ? 13.603 -17.275 -48.755 0.00 0 H +ATOM 21618 C CE2 . TYR F . 103 ? 12.331 -17.801 -48.936 0.00 0 F +ATOM 21651 C CE2 . TYR F . 107 ? 8.047 -15.021 -52.472 0.00 0 F +ATOM 21653 O OH . TYR F . 107 ? 5.665 -15.115 -52.112 -2.28 0 F +ATOM 20827 C CG2 . VAL F . 2 ? 6.944 -10.224 -51.704 0.00 0 F +ATOM 21616 C CD2 . TYR F . 103 ? 13.603 -17.275 -48.755 0.00 0 F ATOM 5678 C CD . ARG B . 155 ? 9.482 -18.578 -45.500 0.00 0 B -ATOM 19585 O OG . SER G . 61 ? 6.269 -19.573 -48.803 -6.83 0 G -ATOM 21620 O OH . TYR H . 103 ? 10.761 -19.566 -48.663 -2.14 0 H +ATOM 19585 O OG . SER E . 61 ? 6.269 -19.573 -48.803 -6.83 0 E +ATOM 21620 O OH . TYR F . 103 ? 10.761 -19.566 -48.663 -2.14 0 F ATOM 5652 O OE2 . GLU B . 152 ? 7.305 -18.328 -43.129 0.00 0 B ATOM 7204 C CG2 . ILE B . 352 ? 6.432 -13.723 -40.657 0.00 0 B ATOM 5690 C CD1 . ILE B . 156 ? 10.422 -15.232 -40.264 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr index 6befc1ae..aa3b262e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1237 HEADER 6 - Hydrophobicity Score : 33.1765 HEADER 7 - Polarity Score : 11 HEADER 8 - Volume Score : 5.1176 -HEADER 9 - Real volume (approximation) : 473.0923 +HEADER 9 - Real volume (approximation) : 490.6863 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.6667 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif index d549d283..1bcfa0e0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 231: 6 - Hydrophobicity Score : 8.2857 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 1092.2665 +9 - Pocket volume (Monte Carlo) : 1086.6255 10 -Pocket volume (convex hull) : 405.9090 11 - Charge Score : -2 12 - Local hydrophobic density Score : 35.9524 @@ -39,53 +39,53 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19749 C CB . GLU G . 84 ? -0.572 -34.948 -58.525 0.00 0 G +ATOM 19749 C CB . GLU E . 84 ? -0.572 -34.948 -58.525 0.00 0 E ATOM 10173 N N . GLY C . 298 ? -7.888 -34.103 -58.590 -1.26 0 C -ATOM 19759 N N . ALA G . 86 ? 0.206 -32.489 -61.402 -1.09 0 G -ATOM 19758 C CB . ALA G . 85 ? -1.498 -34.353 -63.522 0.00 0 G -ATOM 19763 C CB . ALA G . 86 ? -0.030 -30.605 -59.870 0.00 0 G -ATOM 19753 O OE2 . GLU G . 84 ? -1.177 -33.229 -56.456 0.00 0 G +ATOM 19759 N N . ALA E . 86 ? 0.206 -32.489 -61.402 -1.09 0 E +ATOM 19758 C CB . ALA E . 85 ? -1.498 -34.353 -63.522 0.00 0 E +ATOM 19763 C CB . ALA E . 86 ? -0.030 -30.605 -59.870 0.00 0 E +ATOM 19753 O OE2 . GLU E . 84 ? -1.177 -33.229 -56.456 0.00 0 E ATOM 10166 C CA . ASP C . 297 ? -8.611 -31.971 -57.640 0.00 0 C ATOM 10169 C CB . ASP C . 297 ? -8.250 -31.999 -56.146 0.00 0 C -ATOM 19750 C CG . GLU G . 84 ? -1.212 -35.467 -57.256 0.00 0 G -ATOM 19222 O O . GLY G . 16 ? 1.293 -42.706 -54.970 -3.35 0 G -ATOM 19736 N NH1 . ARG G . 82 ? -2.299 -40.825 -49.204 0.00 0 G -ATOM 19732 C CG . ARG G . 82 ? 0.562 -39.967 -52.089 0.00 0 G -ATOM 19733 C CD . ARG G . 82 ? -0.612 -39.655 -51.175 0.00 0 G -ATOM 19220 C CA . GLY G . 16 ? -0.045 -42.338 -56.914 0.00 0 G -ATOM 19731 C CB . ARG G . 82 ? 0.579 -39.118 -53.354 0.00 0 G +ATOM 19750 C CG . GLU E . 84 ? -1.212 -35.467 -57.256 0.00 0 E +ATOM 19222 O O . GLY E . 16 ? 1.293 -42.706 -54.970 -3.35 0 E +ATOM 19736 N NH1 . ARG E . 82 ? -2.299 -40.825 -49.204 0.00 0 E +ATOM 19732 C CG . ARG E . 82 ? 0.562 -39.967 -52.089 0.00 0 E +ATOM 19733 C CD . ARG E . 82 ? -0.612 -39.655 -51.175 0.00 0 E +ATOM 19220 C CA . GLY E . 16 ? -0.045 -42.338 -56.914 0.00 0 E +ATOM 19731 C CB . ARG E . 82 ? 0.579 -39.118 -53.354 0.00 0 E ATOM 10428 N ND1 . HIS C . 330 ? -8.618 -32.542 -48.612 -4.37 0 C ATOM 10438 C CD . PRO C . 331 ? -5.559 -34.858 -50.606 0.00 0 C ATOM 10416 O O . GLN C . 329 ? -10.126 -35.415 -51.647 -2.14 0 C ATOM 10172 O OD2 . ASP C . 297 ? -9.895 -31.467 -54.495 -2.28 0 C -ATOM 19734 N NE . ARG G . 82 ? -0.265 -39.887 -49.771 -4.37 0 G +ATOM 19734 N NE . ARG E . 82 ? -0.265 -39.887 -49.771 -4.37 0 E ATOM 10174 C CA . GLY C . 298 ? -8.094 -35.412 -59.215 0.00 0 C -ATOM 19219 N N . GLY G . 16 ? 0.278 -41.770 -58.219 0.00 0 G -ATOM 19215 O O . PRO G . 15 ? -1.481 -42.680 -59.320 -0.14 0 G -ATOM 19735 C CZ . ARG G . 82 ? -1.077 -40.429 -48.865 0.00 0 G +ATOM 19219 N N . GLY E . 16 ? 0.278 -41.770 -58.219 0.00 0 E +ATOM 19215 O O . PRO E . 15 ? -1.481 -42.680 -59.320 -0.14 0 E +ATOM 19735 C CZ . ARG E . 82 ? -1.077 -40.429 -48.865 0.00 0 E ATOM 10435 O O . PRO C . 331 ? -4.141 -39.221 -49.272 0.00 0 C ATOM 10003 O OH . TYR C . 274 ? -9.025 -43.108 -47.566 0.00 0 C ATOM 10442 O O . ALA C . 332 ? -5.181 -40.425 -45.825 0.00 0 C ATOM 10170 C CG . ASP C . 297 ? -9.437 -32.354 -55.245 0.00 0 C -ATOM 19754 N N . ALA G . 85 ? -0.391 -35.133 -61.489 -0.84 0 G -ATOM 19746 C CA . GLU G . 84 ? 0.196 -36.006 -59.317 0.00 0 G -ATOM 19741 O O . VAL G . 83 ? 0.858 -38.645 -58.729 -1.07 0 G -ATOM 19216 C CB . PRO G . 15 ? -1.055 -40.824 -61.462 0.00 0 G -ATOM 19214 C C . PRO G . 15 ? -0.446 -42.006 -59.313 0.00 0 G -ATOM 19730 O O . ARG G . 82 ? 1.028 -37.473 -55.572 -1.07 0 G +ATOM 19754 N N . ALA E . 85 ? -0.391 -35.133 -61.489 -0.84 0 E +ATOM 19746 C CA . GLU E . 84 ? 0.196 -36.006 -59.317 0.00 0 E +ATOM 19741 O O . VAL E . 83 ? 0.858 -38.645 -58.729 -1.07 0 E +ATOM 19216 C CB . PRO E . 15 ? -1.055 -40.824 -61.462 0.00 0 E +ATOM 19214 C C . PRO E . 15 ? -0.446 -42.006 -59.313 0.00 0 E +ATOM 19730 O O . ARG E . 82 ? 1.028 -37.473 -55.572 -1.07 0 E ATOM 9740 O O . PHE C . 240 ? -9.005 -44.469 -51.559 -2.55 0 C ATOM 9755 C CA . GLY C . 242 ? -4.247 -44.582 -54.688 0.00 0 C ATOM 9756 C C . GLY C . 242 ? -3.731 -45.384 -55.869 0.00 0 C ATOM 9761 O O . ASP C . 243 ? -5.397 -45.649 -59.014 -2.55 0 C ATOM 9733 C CG . GLU C . 239 ? -8.540 -44.546 -57.604 0.00 0 C -ATOM 19752 O OE1 . GLU G . 84 ? -1.172 -34.841 -54.963 -4.29 0 G +ATOM 19752 O OE1 . GLU E . 84 ? -1.172 -34.841 -54.963 -4.29 0 E ATOM 9754 N N . GLY C . 242 ? -5.102 -45.353 -53.790 -2.19 0 C ATOM 9749 C CA . SER C . 241 ? -7.264 -46.151 -52.974 0.00 0 C ATOM 10184 C CD2 . LEU C . 299 ? -7.246 -38.193 -54.320 0.00 0 C ATOM 10436 C CB . PRO C . 331 ? -3.539 -36.204 -50.544 0.00 0 C ATOM 10433 C CA . PRO C . 331 ? -4.740 -37.139 -50.296 0.00 0 C ATOM 10445 C CA . GLY C . 333 ? -7.792 -40.092 -46.844 0.00 0 C -ATOM 19751 C CD . GLU G . 84 ? -1.190 -34.439 -56.146 0.00 0 G +ATOM 19751 C CD . GLU E . 84 ? -1.190 -34.439 -56.146 0.00 0 E ATOM 9751 O O . SER C . 241 ? -6.951 -44.563 -54.755 -4.29 0 C ATOM 9731 O O . GLU C . 239 ? -11.090 -42.618 -55.585 0.00 0 C ATOM 10182 C CG . LEU C . 299 ? -7.735 -36.822 -54.773 0.00 0 C diff --git a/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr index 724d23b0..99a02e70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2399 HEADER 6 - Hydrophobicity Score : 8.2857 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 1092.2665 +HEADER 9 - Real volume (approximation) : 1086.6255 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 35.9524 HEADER 12 - Number of apolar alpha sphere : 42 diff --git a/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif index 8d0c5587..789fa3fc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 232: 6 - Hydrophobicity Score : 24.1379 7 - Polarity Score : 16 8 - Amino Acid based volume Score : 4.5862 -9 - Pocket volume (Monte Carlo) : 1903.8927 +9 - Pocket volume (Monte Carlo) : 1888.2666 10 -Pocket volume (convex hull) : 1497.5448 11 - Charge Score : 6 12 - Local hydrophobic density Score : 35.9512 diff --git a/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr index 06fb84ca..eed1daa5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5369 HEADER 6 - Hydrophobicity Score : 24.1379 HEADER 7 - Polarity Score : 16 HEADER 8 - Volume Score : 4.5862 -HEADER 9 - Real volume (approximation) : 1903.8927 +HEADER 9 - Real volume (approximation) : 1888.2666 HEADER 10 - Charge Score : 6 HEADER 11 - Local hydrophobic density Score : 35.9512 HEADER 12 - Number of apolar alpha sphere : 82 diff --git a/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif index 7c021224..4c926a7e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 233: 6 - Hydrophobicity Score : 13.8571 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.4286 -9 - Pocket volume (Monte Carlo) : 515.8975 +9 - Pocket volume (Monte Carlo) : 514.5710 10 -Pocket volume (convex hull) : 46.7909 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 @@ -39,29 +39,29 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22459 N NE . ARG H . 218 ? -8.092 -36.231-107.239 -4.79 0 H -ATOM 22458 C CD . ARG H . 218 ? -6.791 -35.823-106.722 0.00 0 H -ATOM 20811 S SG . CYS G . 219 ? -3.836 -41.470-110.855 0.00 0 G -ATOM 22461 N NH1 . ARG H . 218 ? -7.714 -35.427-109.367 0.00 0 H -ATOM 22460 C CZ . ARG H . 218 ? -8.506 -36.031-108.486 0.00 0 H -ATOM 22462 N NH2 . ARG H . 218 ? -9.713 -36.443-108.855 0.00 0 H -ATOM 22457 C CG . ARG H . 218 ? -6.654 -36.214-105.270 0.00 0 H -ATOM 20800 O O . GLU G . 218 ? -0.736 -42.507-107.934 -4.29 0 G -ATOM 20808 C C . CYS G . 219 ? -4.198 -44.189-109.027 0.00 0 G -ATOM 20807 C CA . CYS G . 219 ? -2.881 -43.473-109.266 0.00 0 G -ATOM 21828 O O . GLY H . 132 ? -3.465 -41.209-101.776 -0.95 0 H -ATOM 20773 O O . ASN G . 215 ? 2.627 -42.384-105.436 -1.07 0 G -ATOM 20767 C CE1 . PHE G . 214 ? 1.344 -39.634-102.736 0.00 0 G -ATOM 22455 O O . ARG H . 218 ? -3.228 -35.381-102.518 -7.90 0 H -ATOM 21826 C CA . GLY H . 132 ? -2.066 -40.041-100.211 0.00 0 H -ATOM 22453 C CA . ARG H . 218 ? -5.561 -35.547-103.073 0.00 0 H -ATOM 20802 C CG . GLU G . 218 ? -0.745 -45.701-106.161 0.00 0 G -ATOM 20805 O OE2 . GLU G . 218 ? -1.674 -46.752-104.257 -1.62 0 G -ATOM 20765 C CD1 . PHE G . 214 ? 1.825 -40.412-101.674 0.00 0 G -ATOM 21834 O OG . SER H . 133 ? -2.921 -44.246-100.436 -0.14 0 H -ATOM 20770 N N . ASN G . 215 ? 3.683 -43.322-102.878 0.00 0 G -ATOM 20756 O O . SER G . 213 ? 2.209 -44.453 -98.795 -4.02 0 G -ATOM 20804 O OE1 . GLU G . 218 ? 0.483 -46.317-104.234 -4.02 0 G -ATOM 20801 C CB . GLU G . 218 ? 0.534 -45.007-106.580 0.00 0 G -ATOM 20803 C CD . GLU G . 218 ? -0.638 -46.301-104.786 0.00 0 G +ATOM 22459 N NE . ARG F . 218 ? -8.092 -36.231-107.239 -4.79 0 F +ATOM 22458 C CD . ARG F . 218 ? -6.791 -35.823-106.722 0.00 0 F +ATOM 20811 S SG . CYS E . 219 ? -3.836 -41.470-110.855 0.00 0 E +ATOM 22461 N NH1 . ARG F . 218 ? -7.714 -35.427-109.367 0.00 0 F +ATOM 22460 C CZ . ARG F . 218 ? -8.506 -36.031-108.486 0.00 0 F +ATOM 22462 N NH2 . ARG F . 218 ? -9.713 -36.443-108.855 0.00 0 F +ATOM 22457 C CG . ARG F . 218 ? -6.654 -36.214-105.270 0.00 0 F +ATOM 20800 O O . GLU E . 218 ? -0.736 -42.507-107.934 -4.29 0 E +ATOM 20808 C C . CYS E . 219 ? -4.198 -44.189-109.027 0.00 0 E +ATOM 20807 C CA . CYS E . 219 ? -2.881 -43.473-109.266 0.00 0 E +ATOM 21828 O O . GLY F . 132 ? -3.465 -41.209-101.776 -0.95 0 F +ATOM 20773 O O . ASN E . 215 ? 2.627 -42.384-105.436 -1.07 0 E +ATOM 20767 C CE1 . PHE E . 214 ? 1.344 -39.634-102.736 0.00 0 E +ATOM 22455 O O . ARG F . 218 ? -3.228 -35.381-102.518 -7.90 0 F +ATOM 21826 C CA . GLY F . 132 ? -2.066 -40.041-100.211 0.00 0 F +ATOM 22453 C CA . ARG F . 218 ? -5.561 -35.547-103.073 0.00 0 F +ATOM 20802 C CG . GLU E . 218 ? -0.745 -45.701-106.161 0.00 0 E +ATOM 20805 O OE2 . GLU E . 218 ? -1.674 -46.752-104.257 -1.62 0 E +ATOM 20765 C CD1 . PHE E . 214 ? 1.825 -40.412-101.674 0.00 0 E +ATOM 21834 O OG . SER F . 133 ? -2.921 -44.246-100.436 -0.14 0 F +ATOM 20770 N N . ASN E . 215 ? 3.683 -43.322-102.878 0.00 0 E +ATOM 20756 O O . SER E . 213 ? 2.209 -44.453 -98.795 -4.02 0 E +ATOM 20804 O OE1 . GLU E . 218 ? 0.483 -46.317-104.234 -4.02 0 E +ATOM 20801 C CB . GLU E . 218 ? 0.534 -45.007-106.580 0.00 0 E +ATOM 20803 C CD . GLU E . 218 ? -0.638 -46.301-104.786 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr index 42943dda..b7b589d1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2267 HEADER 6 - Hydrophobicity Score : 13.8571 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.4286 -HEADER 9 - Real volume (approximation) : 515.8975 +HEADER 9 - Real volume (approximation) : 514.5710 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif index 557c8161..d3bae5b9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 234: 6 - Hydrophobicity Score : -4.8462 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.3846 -9 - Pocket volume (Monte Carlo) : 695.3926 +9 - Pocket volume (Monte Carlo) : 693.8088 10 -Pocket volume (convex hull) : 112.8188 11 - Charge Score : -4 12 - Local hydrophobic density Score : 1.0000 @@ -46,21 +46,21 @@ ATOM 14807 C CE1 . PHE D . 321 ? -33.502 -57.353 -33.607 0.00 0 ATOM 9647 O OD1 . ASP C . 227 ? -28.691 -63.769 -39.847 -3.21 0 C ATOM 14079 O OG . SER D . 227 ? -34.566 -61.377 -37.477 -2.14 0 D ATOM 14078 C CB . SER D . 227 ? -34.590 -61.807 -38.823 0.00 0 D -ATOM 22474 N N . GLY I . 2 ? -32.863 -65.723 -39.102 -1.09 0 I +ATOM 22474 N N . GLY G . 2 ? -32.863 -65.723 -39.102 -1.09 0 G ATOM 9620 O OG . SER C . 224 ? -25.750 -65.320 -36.195 -0.14 0 C ATOM 14797 O OE1 . GLU D . 320 ? -32.398 -61.292 -31.154 0.00 0 D -ATOM 22463 N N . ARG I . 1 ? -30.786 -67.319 -36.521 -0.84 0 I +ATOM 22463 N N . ARG G . 1 ? -30.786 -67.319 -36.521 -0.84 0 G ATOM 9645 C CB . ASP C . 227 ? -28.867 -61.405 -40.187 0.00 0 C ATOM 9656 O OD2 . ASP C . 228 ? -32.137 -59.546 -39.844 -0.54 0 C ATOM 14809 C CZ . PHE D . 321 ? -33.792 -58.703 -33.471 0.00 0 D -ATOM 22464 C CA . ARG I . 1 ? -30.988 -66.617 -37.825 0.00 0 I -ATOM 22477 O O . GLY I . 2 ? -35.051 -64.742 -37.575 -2.95 0 I +ATOM 22464 C CA . ARG G . 1 ? -30.988 -66.617 -37.825 0.00 0 G +ATOM 22477 O O . GLY G . 2 ? -35.051 -64.742 -37.575 -2.95 0 G ATOM 14320 O OD2 . ASP D . 259 ? -38.410 -63.578 -30.630 -6.83 0 D ATOM 13349 C CB . SER D . 134 ? -39.598 -65.491 -33.150 0.00 0 D -ATOM 22489 O O . ASN I . 4 ? -35.737 -68.374 -33.760 0.00 0 I -ATOM 22486 N N . ASN I . 4 ? -36.931 -67.916 -36.268 0.00 0 I +ATOM 22489 O O . ASN G . 4 ? -35.737 -68.374 -33.760 0.00 0 G +ATOM 22486 N N . ASN G . 4 ? -36.931 -67.916 -36.268 0.00 0 G ATOM 14798 O OE2 . GLU D . 320 ? -32.607 -63.000 -29.787 0.00 0 D -ATOM 22466 O O . ARG I . 1 ? -33.208 -67.539 -37.821 -1.07 0 I +ATOM 22466 O O . ARG G . 1 ? -33.208 -67.539 -37.821 -1.07 0 G ATOM 9625 C CB . ILE C . 225 ? -24.101 -60.153 -34.780 0.00 0 C ATOM 9627 C CG2 . ILE C . 225 ? -23.940 -61.404 -33.917 0.00 0 C ATOM 14793 O O . GLU D . 320 ? -31.366 -56.780 -29.010 0.00 0 D @@ -70,6 +70,6 @@ ATOM 13350 O OG . SER D . 134 ? -40.132 -64.656 -34.189 0.00 0 ATOM 14808 C CE2 . PHE D . 321 ? -34.473 -59.162 -32.353 0.00 0 D ATOM 9622 C CA . ILE C . 225 ? -25.048 -60.439 -35.974 0.00 0 C ATOM 14325 C CB . ALA D . 260 ? -37.932 -59.784 -34.778 0.00 0 D -ATOM 22484 O OD1 . ASP I . 3 ? -40.040 -64.523 -36.614 0.00 0 I +ATOM 22484 O OD1 . ASP G . 3 ? -40.040 -64.523 -36.614 0.00 0 G ATOM 14077 O O . SER D . 227 ? -37.762 -60.998 -37.955 -2.14 0 D # diff --git a/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr index ed51bd47..4146f01b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1791 HEADER 6 - Hydrophobicity Score : -4.8462 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.3846 -HEADER 9 - Real volume (approximation) : 695.3926 +HEADER 9 - Real volume (approximation) : 693.8088 HEADER 10 - Charge Score : -4 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif index f7211f6d..8dbaeb0c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 235: 6 - Hydrophobicity Score : 23.3077 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5385 -9 - Pocket volume (Monte Carlo) : 627.4589 +9 - Pocket volume (Monte Carlo) : 610.3021 10 -Pocket volume (convex hull) : 110.5242 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr index ed7f61cc..7512ecca 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4166 HEADER 6 - Hydrophobicity Score : 23.3077 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5385 -HEADER 9 - Real volume (approximation) : 627.4589 +HEADER 9 - Real volume (approximation) : 610.3021 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif index 7013494b..a92aa962 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 236: 6 - Hydrophobicity Score : -10.7333 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.4000 -9 - Pocket volume (Monte Carlo) : 882.1006 +9 - Pocket volume (Monte Carlo) : 897.3597 10 -Pocket volume (convex hull) : 230.4792 11 - Charge Score : -1 12 - Local hydrophobic density Score : 20.0000 @@ -42,46 +42,46 @@ _atom_site.auth_asym_id ATOM 9771 C CG . ASP C . 244 ? -4.913 -47.242 -63.446 0.00 0 C ATOM 9773 O OD2 . ASP C . 244 ? -4.530 -47.890 -64.448 0.00 0 C ATOM 9772 O OD1 . ASP C . 244 ? -5.566 -46.176 -63.528 -2.55 0 C -ATOM 19218 C CD . PRO G . 15 ? 0.114 -42.403 -62.828 0.00 0 G -ATOM 19969 O O . LYS G . 112 ? 1.231 -43.758 -66.231 -3.21 0 G -ATOM 19980 C CG . ARG G . 113 ? -0.618 -44.367 -70.152 0.00 0 G -ATOM 19983 C CZ . ARG G . 113 ? -2.323 -44.672 -72.860 0.00 0 G -ATOM 19985 N NH2 . ARG G . 113 ? -3.456 -44.415 -73.499 0.00 0 G -ATOM 19982 N NE . ARG G . 113 ? -1.660 -43.681 -72.279 0.00 0 G -ATOM 19222 O O . GLY G . 16 ? 1.293 -42.706 -54.970 -3.35 0 G -ATOM 19223 N N . GLU G . 17 ? 2.128 -43.408 -56.940 -2.19 0 G +ATOM 19218 C CD . PRO E . 15 ? 0.114 -42.403 -62.828 0.00 0 E +ATOM 19969 O O . LYS E . 112 ? 1.231 -43.758 -66.231 -3.21 0 E +ATOM 19980 C CG . ARG E . 113 ? -0.618 -44.367 -70.152 0.00 0 E +ATOM 19983 C CZ . ARG E . 113 ? -2.323 -44.672 -72.860 0.00 0 E +ATOM 19985 N NH2 . ARG E . 113 ? -3.456 -44.415 -73.499 0.00 0 E +ATOM 19982 N NE . ARG E . 113 ? -1.660 -43.681 -72.279 0.00 0 E +ATOM 19222 O O . GLY E . 16 ? 1.293 -42.706 -54.970 -3.35 0 E +ATOM 19223 N N . GLU E . 17 ? 2.128 -43.408 -56.940 -2.19 0 E ATOM 9757 O O . GLY C . 242 ? -2.582 -45.218 -56.277 0.00 0 C -ATOM 19221 C C . GLY G . 16 ? 1.190 -42.838 -56.186 0.00 0 G -ATOM 19224 C CA . GLU G . 17 ? 3.386 -43.958 -56.416 0.00 0 G -ATOM 19210 O OG1 . THR G . 14 ? 2.668 -45.986 -60.494 0.00 0 G -ATOM 19227 C CB . GLU G . 17 ? 4.088 -44.710 -57.556 0.00 0 G -ATOM 19215 O O . PRO G . 15 ? -1.481 -42.680 -59.320 -0.14 0 G -ATOM 19209 C CB . THR G . 14 ? 1.945 -45.604 -61.672 0.00 0 G +ATOM 19221 C C . GLY E . 16 ? 1.190 -42.838 -56.186 0.00 0 E +ATOM 19224 C CA . GLU E . 17 ? 3.386 -43.958 -56.416 0.00 0 E +ATOM 19210 O OG1 . THR E . 14 ? 2.668 -45.986 -60.494 0.00 0 E +ATOM 19227 C CB . GLU E . 17 ? 4.088 -44.710 -57.556 0.00 0 E +ATOM 19215 O O . PRO E . 15 ? -1.481 -42.680 -59.320 -0.14 0 E +ATOM 19209 C CB . THR E . 14 ? 1.945 -45.604 -61.672 0.00 0 E ATOM 9759 C CA . ASP C . 243 ? -4.151 -47.085 -57.548 0.00 0 C -ATOM 19211 C CG2 . THR G . 14 ? 2.265 -46.598 -62.801 0.00 0 G +ATOM 19211 C CG2 . THR E . 14 ? 2.265 -46.598 -62.801 0.00 0 E ATOM 9762 C CB . ASP C . 243 ? -4.119 -48.580 -57.181 0.00 0 C ATOM 9760 C C . ASP C . 243 ? -4.951 -46.771 -58.822 0.00 0 C -ATOM 19976 C CA . ARG G . 113 ? 0.880 -45.518 -68.401 0.00 0 G -ATOM 19986 N N . ALA G . 114 ? -0.159 -47.273 -69.723 -1.09 0 G +ATOM 19976 C CA . ARG E . 113 ? 0.880 -45.518 -68.401 0.00 0 E +ATOM 19986 N N . ALA E . 114 ? -0.159 -47.273 -69.723 -1.09 0 E ATOM 9761 O O . ASP C . 243 ? -5.397 -45.649 -59.014 -2.55 0 C -ATOM 19217 C CG . PRO G . 15 ? -1.216 -41.754 -62.611 0.00 0 G -ATOM 20456 O O . ASP G . 175 ? -2.348 -40.673 -71.629 -1.48 0 G -ATOM 20447 O O . LYS G . 174 ? -5.793 -37.625 -69.916 0.00 0 G -ATOM 20466 O OG . SER G . 176 ? 0.242 -39.390 -68.605 -6.43 0 G -ATOM 19971 C CG . LYS G . 112 ? 4.854 -46.181 -66.113 0.00 0 G -ATOM 19978 O O . ARG G . 113 ? 2.026 -47.483 -69.182 -1.88 0 G -ATOM 19975 N N . ARG G . 113 ? 2.108 -45.278 -67.652 -1.09 0 G -ATOM 19972 C CD . LYS G . 112 ? 5.400 -47.157 -65.087 0.00 0 G -ATOM 20465 C CB . SER G . 176 ? 0.076 -40.106 -69.816 0.00 0 G -ATOM 19990 C CB . ALA G . 114 ? -1.651 -48.830 -70.892 0.00 0 G -ATOM 19984 N NH1 . ARG G . 113 ? -1.863 -45.916 -72.798 -1.09 0 G +ATOM 19217 C CG . PRO E . 15 ? -1.216 -41.754 -62.611 0.00 0 E +ATOM 20456 O O . ASP E . 175 ? -2.348 -40.673 -71.629 -1.48 0 E +ATOM 20447 O O . LYS E . 174 ? -5.793 -37.625 -69.916 0.00 0 E +ATOM 20466 O OG . SER E . 176 ? 0.242 -39.390 -68.605 -6.43 0 E +ATOM 19971 C CG . LYS E . 112 ? 4.854 -46.181 -66.113 0.00 0 E +ATOM 19978 O O . ARG E . 113 ? 2.026 -47.483 -69.182 -1.88 0 E +ATOM 19975 N N . ARG E . 113 ? 2.108 -45.278 -67.652 -1.09 0 E +ATOM 19972 C CD . LYS E . 112 ? 5.400 -47.157 -65.087 0.00 0 E +ATOM 20465 C CB . SER E . 176 ? 0.076 -40.106 -69.816 0.00 0 E +ATOM 19990 C CB . ALA E . 114 ? -1.651 -48.830 -70.892 0.00 0 E +ATOM 19984 N NH1 . ARG E . 113 ? -1.863 -45.916 -72.798 -1.09 0 E ATOM 9770 C CB . ASP C . 244 ? -4.552 -47.782 -62.068 0.00 0 C ATOM 9766 N N . ASP C . 244 ? -5.113 -47.760 -59.689 -1.09 0 C -ATOM 19964 C CD1 . LEU G . 111 ? 0.530 -37.895 -65.140 0.00 0 G -ATOM 20441 O O . SER G . 173 ? -3.153 -35.188 -68.752 -5.09 0 G -ATOM 19977 C C . ARG G . 113 ? 0.964 -46.851 -69.142 0.00 0 G +ATOM 19964 C CD1 . LEU E . 111 ? 0.530 -37.895 -65.140 0.00 0 E +ATOM 20441 O O . SER E . 173 ? -3.153 -35.188 -68.752 -5.09 0 E +ATOM 19977 C C . ARG E . 113 ? 0.964 -46.851 -69.142 0.00 0 E ATOM 9229 N NZ . LYS C . 174 ? -7.935 -46.261 -64.575 -1.93 0 C ATOM 9228 C CE . LYS C . 174 ? -9.005 -46.194 -65.604 0.00 0 C -ATOM 20455 C C . ASP G . 175 ? -2.479 -39.466 -71.437 0.00 0 G -ATOM 20454 C CA . ASP G . 175 ? -3.885 -38.842 -71.507 0.00 0 G +ATOM 20455 C C . ASP E . 175 ? -2.479 -39.466 -71.437 0.00 0 E +ATOM 20454 C CA . ASP E . 175 ? -3.885 -38.842 -71.507 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr index 3374d1a3..e4cc147f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1982 HEADER 6 - Hydrophobicity Score : -10.7333 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.4000 -HEADER 9 - Real volume (approximation) : 882.1006 +HEADER 9 - Real volume (approximation) : 897.3597 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 20.0000 HEADER 12 - Number of apolar alpha sphere : 22 diff --git a/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif index cc9103f0..314a6aa2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 237: 6 - Hydrophobicity Score : -7.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 308.2105 +9 - Pocket volume (Monte Carlo) : 305.1119 10 -Pocket volume (convex hull) : 17.8762 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 @@ -39,10 +39,10 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16002 O O . GLY E . 34 ? -70.862 -49.535 -14.183 0.00 0 E -ATOM 16009 O OD1 . ASN E . 35 ? -66.231 -48.287 -12.874 0.00 0 E +ATOM 16002 O O . GLY L . 34 ? -70.862 -49.535 -14.183 0.00 0 L +ATOM 16009 O OD1 . ASN L . 35 ? -66.231 -48.287 -12.874 0.00 0 L ATOM 13539 O O . SER D . 158 ? -64.746 -46.785 -15.573 -3.62 0 D -ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E +ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L ATOM 13548 O OD1 . ASP D . 159 ? -65.123 -47.366 -20.081 -2.28 0 D ATOM 13543 C CA . ASP D . 159 ? -63.424 -46.753 -18.019 0.00 0 D ATOM 13550 N N . PHE D . 160 ? -62.056 -48.607 -18.782 -3.28 0 D @@ -55,8 +55,8 @@ ATOM 13925 O OD1 . ASN D . 207 ? -67.879 -53.852 -21.994 -1.07 0 ATOM 13506 N NE . ARG D . 154 ? -62.998 -52.986 -15.230 -9.84 0 D ATOM 13553 O O . PHE D . 160 ? -62.652 -50.675 -20.609 -1.07 0 D ATOM 13549 O OD2 . ASP D . 159 ? -66.198 -45.451 -19.957 -4.02 0 D -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E -ATOM 16000 C CA . GLY E . 34 ? -71.576 -47.556 -15.289 0.00 0 E -ATOM 16001 C C . GLY E . 34 ? -70.803 -48.307 -14.222 0.00 0 E +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L +ATOM 16000 C CA . GLY L . 34 ? -71.576 -47.556 -15.289 0.00 0 L +ATOM 16001 C C . GLY L . 34 ? -70.803 -48.307 -14.222 0.00 0 L ATOM 13547 C CG . ASP D . 159 ? -65.236 -46.192 -19.668 0.00 0 D # diff --git a/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr index 7e0ccc76..db7f92b7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1230 HEADER 6 - Hydrophobicity Score : -7.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 308.2105 +HEADER 9 - Real volume (approximation) : 305.1119 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif index 8303497d..5149c9b3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 238: 6 - Hydrophobicity Score : 9.7500 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5833 -9 - Pocket volume (Monte Carlo) : 581.1456 +9 - Pocket volume (Monte Carlo) : 576.1111 10 -Pocket volume (convex hull) : 74.4004 11 - Charge Score : -3 12 - Local hydrophobic density Score : 0.0000 @@ -46,12 +46,12 @@ ATOM 6960 O OE2 . GLU B . 320 ? -13.716 -13.767 -24.311 0.00 0 ATOM 6959 O OE1 . GLU B . 320 ? -13.371 -11.834 -23.313 0.00 0 B ATOM 1698 O O . SER A . 224 ? -17.807 -9.199 -16.648 -5.09 0 A ATOM 1700 O OG . SER A . 224 ? -20.253 -11.037 -18.449 -0.95 0 A -ATOM 22494 N N . ARG J . 1 ? -17.992 -16.368 -18.027 0.00 0 J +ATOM 22494 N N . ARG I . 1 ? -17.992 -16.368 -18.027 0.00 0 I ATOM 1704 O O . ILE A . 225 ? -16.703 -5.479 -17.404 0.00 0 A ATOM 1724 O O . ASP A . 227 ? -13.920 -7.999 -14.087 0.00 0 A ATOM 6969 C CE1 . PHE B . 321 ? -9.813 -10.320 -20.641 0.00 0 B ATOM 1947 C CD2 . LEU A . 257 ? -10.870 -3.504 -20.296 0.00 0 A -ATOM 22508 O O . GLY J . 2 ? -13.264 -17.235 -16.804 -2.28 0 J +ATOM 22508 O O . GLY I . 2 ? -13.264 -17.235 -16.804 -2.28 0 I ATOM 6971 C CZ . PHE B . 321 ? -10.561 -11.477 -20.763 0.00 0 B ATOM 1702 C CA . ILE A . 225 ? -18.298 -7.021 -18.283 0.00 0 A ATOM 6955 O O . GLU B . 320 ? -11.291 -8.730 -24.882 0.00 0 B @@ -60,10 +60,10 @@ ATOM 6970 C CE2 . PHE B . 321 ? -10.468 -12.253 -21.906 0.00 0 ATOM 1727 O OD1 . ASP A . 227 ? -17.760 -12.013 -14.720 -0.40 0 A ATOM 1725 C CB . ASP A . 227 ? -16.087 -10.422 -14.106 0.00 0 A ATOM 6240 C CB . SER B . 227 ? -11.807 -14.449 -15.516 0.00 0 B -ATOM 22505 N N . GLY J . 2 ? -15.506 -16.303 -15.368 -1.09 0 J +ATOM 22505 N N . GLY I . 2 ? -15.506 -16.303 -15.368 -1.09 0 I ATOM 6487 C CB . ALA B . 260 ? -7.980 -15.193 -19.289 0.00 0 B ATOM 5512 O OG . SER B . 134 ? -9.308 -20.121 -20.075 -1.07 0 B ATOM 1736 O OD2 . ASP A . 228 ? -12.287 -11.279 -14.184 -2.95 0 A -ATOM 22495 C CA . ARG J . 1 ? -17.505 -15.896 -16.698 0.00 0 J +ATOM 22495 C CA . ARG I . 1 ? -17.505 -15.896 -16.698 0.00 0 I ATOM 1699 C CB . SER A . 224 ? -20.166 -11.161 -17.044 0.00 0 A # diff --git a/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr index bbaf8e39..935b8e65 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1616 HEADER 6 - Hydrophobicity Score : 9.7500 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5833 -HEADER 9 - Real volume (approximation) : 581.1456 +HEADER 9 - Real volume (approximation) : 576.1111 HEADER 10 - Charge Score : -3 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif index 375421dd..5aa74a1c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 239: 6 - Hydrophobicity Score : 5.3889 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 4.1667 -9 - Pocket volume (Monte Carlo) : 807.8405 +9 - Pocket volume (Monte Carlo) : 784.0477 10 -Pocket volume (convex hull) : 266.2634 11 - Charge Score : 0 12 - Local hydrophobic density Score : 5.1429 diff --git a/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr index 1d5a3b40..9eb2a1ba 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1440 HEADER 6 - Hydrophobicity Score : 5.3889 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 4.1667 -HEADER 9 - Real volume (approximation) : 807.8405 +HEADER 9 - Real volume (approximation) : 784.0477 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 5.1429 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif index ae99fbd4..e7371b6f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 23: 6 - Hydrophobicity Score : 18.2500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 99.5367 +9 - Pocket volume (Monte Carlo) : 100.6286 10 -Pocket volume (convex hull) : 2.5990 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr index 823c9573..d1a92962 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6223 HEADER 6 - Hydrophobicity Score : 18.2500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 99.5367 +HEADER 9 - Real volume (approximation) : 100.6286 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif index 2166d637..2c30fe7d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 240: 6 - Hydrophobicity Score : 8.2308 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.0769 -9 - Pocket volume (Monte Carlo) : 517.8704 +9 - Pocket volume (Monte Carlo) : 529.1599 10 -Pocket volume (convex hull) : 140.9173 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.2222 @@ -48,27 +48,27 @@ ATOM 11144 O O . GLY C . 429 ? -19.121 -29.688 -73.653 -1.48 0 ATOM 11625 N ND1 . HIS C . 494 ? -16.060 -23.809 -75.835 -4.54 0 C ATOM 11153 C CE1 . TYR C . 430 ? -21.257 -26.064 -74.682 0.00 0 C ATOM 11155 C CZ . TYR C . 430 ? -20.806 -25.353 -73.578 0.00 0 C -ATOM 22052 O O . SER H . 163 ? -14.857 -27.430 -82.231 0.00 0 H +ATOM 22052 O O . SER F . 163 ? -14.857 -27.430 -82.231 0.00 0 F ATOM 11142 C CA . GLY C . 429 ? -19.304 -30.404 -75.927 0.00 0 C ATOM 11141 N N . GLY C . 429 ? -20.146 -29.878 -77.000 -1.26 0 C -ATOM 22068 O OG . SER H . 165 ? -10.740 -28.328 -78.519 -2.95 0 H +ATOM 22068 O OG . SER F . 165 ? -10.740 -28.328 -78.519 -2.95 0 F ATOM 11620 C CA . HIS C . 494 ? -18.466 -22.858 -77.891 0.00 0 C -ATOM 22048 O O . GLY H . 162 ? -12.554 -24.575 -81.457 0.00 0 H +ATOM 22048 O O . GLY F . 162 ? -12.554 -24.575 -81.457 0.00 0 F ATOM 11613 O O . LYS C . 493 ? -16.598 -20.854 -77.375 -1.62 0 C ATOM 11624 C CG . HIS C . 494 ? -17.291 -23.291 -75.689 0.00 0 C ATOM 11623 C CB . HIS C . 494 ? -18.436 -23.658 -76.597 0.00 0 C -ATOM 22050 C CA . SER H . 163 ? -14.690 -25.244 -83.225 0.00 0 H -ATOM 22049 N N . SER H . 163 ? -13.578 -24.308 -83.466 0.00 0 H +ATOM 22050 C CA . SER F . 163 ? -14.690 -25.244 -83.225 0.00 0 F +ATOM 22049 N N . SER F . 163 ? -13.578 -24.308 -83.466 0.00 0 F ATOM 11632 O O . VAL C . 495 ? -21.091 -22.102 -82.769 -5.09 0 C ATOM 11629 N N . VAL C . 495 ? -20.273 -22.610 -79.453 0.00 0 C ATOM 11621 C C . HIS C . 494 ? -19.433 -23.459 -78.861 0.00 0 C -ATOM 22054 O OG . SER H . 163 ? -15.985 -23.986 -84.862 0.00 0 H +ATOM 22054 O OG . SER F . 163 ? -15.985 -23.986 -84.862 0.00 0 F ATOM 11622 O O . HIS C . 494 ? -19.428 -24.670 -79.074 0.00 0 C -ATOM 22046 C CA . GLY H . 162 ? -11.566 -23.038 -82.999 0.00 0 H -ATOM 22047 C C . GLY H . 162 ? -12.618 -24.045 -82.571 0.00 0 H -ATOM 22041 C C . SER H . 161 ? -11.738 -21.251 -84.679 0.00 0 H -ATOM 22045 N N . GLY H . 162 ? -11.855 -22.531 -84.334 0.00 0 H -ATOM 22053 C CB . SER H . 163 ? -15.639 -25.285 -84.427 0.00 0 H +ATOM 22046 C CA . GLY F . 162 ? -11.566 -23.038 -82.999 0.00 0 F +ATOM 22047 C C . GLY F . 162 ? -12.618 -24.045 -82.571 0.00 0 F +ATOM 22041 C C . SER F . 161 ? -11.738 -21.251 -84.679 0.00 0 F +ATOM 22045 N N . GLY F . 162 ? -11.855 -22.531 -84.334 0.00 0 F +ATOM 22053 C CB . SER F . 163 ? -15.639 -25.285 -84.427 0.00 0 F ATOM 11932 N ND2 . ASN C . 537 ? -13.806 -15.687 -80.810 -2.77 0 C ATOM 11614 C CB . LYS C . 493 ? -17.741 -18.224 -78.401 0.00 0 C ATOM 11616 C CD . LYS C . 493 ? -17.256 -17.910 -80.838 0.00 0 C @@ -76,6 +76,6 @@ ATOM 11603 O O . SER C . 491 ? -15.583 -16.562 -76.106 -0.81 0 ATOM 11617 C CE . LYS C . 493 ? -16.805 -18.682 -82.070 0.00 0 C ATOM 11615 C CG . LYS C . 493 ? -17.853 -18.834 -79.790 0.00 0 C ATOM 11639 O O . ALA C . 496 ? -19.804 -19.289 -82.414 -3.21 0 C -ATOM 22043 C CB . SER H . 161 ? -13.798 -20.553 -85.939 0.00 0 H -ATOM 22042 O O . SER H . 161 ? -11.205 -20.394 -83.964 -2.69 0 H +ATOM 22043 C CB . SER F . 161 ? -13.798 -20.553 -85.939 0.00 0 F +ATOM 22042 O O . SER F . 161 ? -11.205 -20.394 -83.964 -2.69 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr index a4c2acb0..4561fed4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4309 HEADER 6 - Hydrophobicity Score : 8.2308 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.0769 -HEADER 9 - Real volume (approximation) : 517.8704 +HEADER 9 - Real volume (approximation) : 529.1599 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.2222 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif index 2ca66dc1..3508f34c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 24: 6 - Hydrophobicity Score : 29.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 168.7152 +9 - Pocket volume (Monte Carlo) : 166.0554 10 -Pocket volume (convex hull) : 4.2391 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr index 29310ecc..bb3763df 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0547 HEADER 6 - Hydrophobicity Score : 29.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 168.7152 +HEADER 9 - Real volume (approximation) : 166.0554 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif index c2f37514..baf1a16a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 25: 6 - Hydrophobicity Score : 11.4000 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.9333 -9 - Pocket volume (Monte Carlo) : 496.7926 +9 - Pocket volume (Monte Carlo) : 501.1106 10 -Pocket volume (convex hull) : 56.3022 11 - Charge Score : -1 12 - Local hydrophobic density Score : 17.3684 diff --git a/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr index 8f1432b6..69192ef3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1784 HEADER 6 - Hydrophobicity Score : 11.4000 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.9333 -HEADER 9 - Real volume (approximation) : 496.7926 +HEADER 9 - Real volume (approximation) : 501.1106 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 17.3684 HEADER 12 - Number of apolar alpha sphere : 19 diff --git a/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif index e2f3cba4..91b8f3e6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 26: 6 - Hydrophobicity Score : 19.3333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.1111 -9 - Pocket volume (Monte Carlo) : 312.9501 +9 - Pocket volume (Monte Carlo) : 315.4115 10 -Pocket volume (convex hull) : 18.6047 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,23 +39,23 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 15911 C CB . SER E . 22 ? -75.106 -60.919 1.666 0.00 0 E -ATOM 16327 O O . PHE E . 76 ? -74.073 -58.811 -1.291 -2.14 0 E -ATOM 15924 C CG . ARG E . 24 ? -78.840 -56.383 1.299 0.00 0 E -ATOM 15916 O O . CYS E . 23 ? -75.450 -56.316 0.054 0.00 0 E -ATOM 16339 C CB . THR E . 77 ? -72.797 -61.552 -2.440 0.00 0 E -ATOM 16341 C CG2 . THR E . 77 ? -73.348 -61.527 -3.876 0.00 0 E -ATOM 16302 N N . SER E . 72 ? -75.960 -56.589 -7.464 0.00 0 E -ATOM 16301 O O . GLY E . 71 ? -74.368 -56.526 -9.075 0.00 0 E -ATOM 16300 C C . GLY E . 71 ? -74.726 -56.790 -7.923 0.00 0 E -ATOM 16307 O OG . SER E . 72 ? -78.495 -57.505 -7.227 0.00 0 E -ATOM 16298 N N . GLY E . 71 ? -72.880 -58.388 -7.486 -0.42 0 E -ATOM 16322 O O . ALA E . 75 ? -76.001 -57.113 -4.867 -1.07 0 E -ATOM 16323 C CB . ALA E . 75 ? -78.590 -57.555 -3.428 0.00 0 E -ATOM 15926 N NE . ARG E . 24 ? -80.355 -58.264 1.844 -3.28 0 E -ATOM 15929 N NH2 . ARG E . 24 ? -81.409 -60.258 2.322 0.00 0 E -ATOM 16321 C C . ALA E . 75 ? -76.200 -56.863 -3.679 0.00 0 E -ATOM 16303 C CA . SER E . 72 ? -76.983 -55.863 -8.206 0.00 0 E -ATOM 16299 C CA . GLY E . 71 ? -73.756 -57.377 -6.927 0.00 0 E -ATOM 16296 C CB . SER E . 70 ? -71.788 -61.030 -7.649 0.00 0 E +ATOM 15911 C CB . SER L . 22 ? -75.106 -60.919 1.666 0.00 0 L +ATOM 16327 O O . PHE L . 76 ? -74.073 -58.811 -1.291 -2.14 0 L +ATOM 15924 C CG . ARG L . 24 ? -78.840 -56.383 1.299 0.00 0 L +ATOM 15916 O O . CYS L . 23 ? -75.450 -56.316 0.054 0.00 0 L +ATOM 16339 C CB . THR L . 77 ? -72.797 -61.552 -2.440 0.00 0 L +ATOM 16341 C CG2 . THR L . 77 ? -73.348 -61.527 -3.876 0.00 0 L +ATOM 16302 N N . SER L . 72 ? -75.960 -56.589 -7.464 0.00 0 L +ATOM 16301 O O . GLY L . 71 ? -74.368 -56.526 -9.075 0.00 0 L +ATOM 16300 C C . GLY L . 71 ? -74.726 -56.790 -7.923 0.00 0 L +ATOM 16307 O OG . SER L . 72 ? -78.495 -57.505 -7.227 0.00 0 L +ATOM 16298 N N . GLY L . 71 ? -72.880 -58.388 -7.486 -0.42 0 L +ATOM 16322 O O . ALA L . 75 ? -76.001 -57.113 -4.867 -1.07 0 L +ATOM 16323 C CB . ALA L . 75 ? -78.590 -57.555 -3.428 0.00 0 L +ATOM 15926 N NE . ARG L . 24 ? -80.355 -58.264 1.844 -3.28 0 L +ATOM 15929 N NH2 . ARG L . 24 ? -81.409 -60.258 2.322 0.00 0 L +ATOM 16321 C C . ALA L . 75 ? -76.200 -56.863 -3.679 0.00 0 L +ATOM 16303 C CA . SER L . 72 ? -76.983 -55.863 -8.206 0.00 0 L +ATOM 16299 C CA . GLY L . 71 ? -73.756 -57.377 -6.927 0.00 0 L +ATOM 16296 C CB . SER L . 70 ? -71.788 -61.030 -7.649 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr index d1e74a2f..dcb8163b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1905 HEADER 6 - Hydrophobicity Score : 19.3333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.1111 -HEADER 9 - Real volume (approximation) : 312.9501 +HEADER 9 - Real volume (approximation) : 315.4115 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif index 8a979581..33c08776 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 27: 6 - Hydrophobicity Score : 33.9000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.8000 -9 - Pocket volume (Monte Carlo) : 345.0477 +9 - Pocket volume (Monte Carlo) : 334.9756 10 -Pocket volume (convex hull) : 17.3658 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr index 7cb9d5c7..9818f788 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1326 HEADER 6 - Hydrophobicity Score : 33.9000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.8000 -HEADER 9 - Real volume (approximation) : 345.0477 +HEADER 9 - Real volume (approximation) : 334.9756 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif index c642bb33..dee5b419 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 28: 6 - Hydrophobicity Score : 10.8333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8333 -9 - Pocket volume (Monte Carlo) : 216.9813 +9 - Pocket volume (Monte Carlo) : 218.9381 10 -Pocket volume (convex hull) : 6.0484 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr index 7c2a41fe..e669f006 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0991 HEADER 6 - Hydrophobicity Score : 10.8333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8333 -HEADER 9 - Real volume (approximation) : 216.9813 +HEADER 9 - Real volume (approximation) : 218.9381 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif index 3831778f..91963656 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 29: 6 - Hydrophobicity Score : -31.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.5000 -9 - Pocket volume (Monte Carlo) : 232.1868 +9 - Pocket volume (Monte Carlo) : 237.4819 10 -Pocket volume (convex hull) : 3.8317 11 - Charge Score : -2 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr index e9e4cfda..2a0a67eb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3037 HEADER 6 - Hydrophobicity Score : -31.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.5000 -HEADER 9 - Real volume (approximation) : 232.1868 +HEADER 9 - Real volume (approximation) : 237.4819 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif index 64ebb450..7565ae15 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 2: 6 - Hydrophobicity Score : 24.1667 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 182.1475 +9 - Pocket volume (Monte Carlo) : 185.1480 10 -Pocket volume (convex hull) : 13.1068 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr index f1b08a4a..e04ae600 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1018 HEADER 6 - Hydrophobicity Score : 24.1667 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 182.1475 +HEADER 9 - Real volume (approximation) : 185.1480 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif index 6a0e8c83..43523d2e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 30: 6 - Hydrophobicity Score : 42.2222 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.2222 -9 - Pocket volume (Monte Carlo) : 247.9621 +9 - Pocket volume (Monte Carlo) : 245.5340 10 -Pocket volume (convex hull) : 17.9944 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr index e22eb5ae..5d69f82b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1865 HEADER 6 - Hydrophobicity Score : 42.2222 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.2222 -HEADER 9 - Real volume (approximation) : 247.9621 +HEADER 9 - Real volume (approximation) : 245.5340 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif index 70dfbf51..adcd7ac7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 31: 6 - Hydrophobicity Score : 22.5556 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.8889 -9 - Pocket volume (Monte Carlo) : 404.2033 +9 - Pocket volume (Monte Carlo) : 414.4399 10 -Pocket volume (convex hull) : 28.2626 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr index 811c47fa..05866943 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4404 HEADER 6 - Hydrophobicity Score : 22.5556 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.8889 -HEADER 9 - Real volume (approximation) : 404.2033 +HEADER 9 - Real volume (approximation) : 414.4399 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif index fa60e80d..0822aa13 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 32: 6 - Hydrophobicity Score : 19.7778 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.7778 -9 - Pocket volume (Monte Carlo) : 84.5020 +9 - Pocket volume (Monte Carlo) : 85.0616 10 -Pocket volume (convex hull) : 1.1082 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr index ed050468..b7636c56 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1643 HEADER 6 - Hydrophobicity Score : 19.7778 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.7778 -HEADER 9 - Real volume (approximation) : 84.5020 +HEADER 9 - Real volume (approximation) : 85.0616 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif index b4d98d64..b2f95f50 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 33: 6 - Hydrophobicity Score : 6.2143 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 531.9606 +9 - Pocket volume (Monte Carlo) : 519.6499 10 -Pocket volume (convex hull) : 61.2914 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 @@ -44,15 +44,15 @@ ATOM 5021 C CG2 . VAL B . 75 ? 28.091 -0.223 -40.894 0.00 0 ATOM 5334 C CD . LYS B . 114 ? 27.384 5.593 -39.555 0.00 0 B ATOM 7580 O OE1 . GLU B . 403 ? 25.700 2.538 -43.039 -4.29 0 B ATOM 5181 N NE2 . GLN B . 95 ? 31.605 3.266 -38.167 -1.51 0 B -ATOM 21029 O O . THR H . 30 ? 19.294 -3.742 -50.144 -0.40 0 H -ATOM 21030 C CB . THR H . 30 ? 18.177 -1.457 -51.334 0.00 0 H -ATOM 21031 O OG1 . THR H . 30 ? 17.558 -1.021 -50.120 -2.28 0 H -ATOM 21233 C CA . GLY H . 54 ? 22.459 -0.829 -52.726 0.00 0 H +ATOM 21029 O O . THR F . 30 ? 19.294 -3.742 -50.144 -0.40 0 F +ATOM 21030 C CB . THR F . 30 ? 18.177 -1.457 -51.334 0.00 0 F +ATOM 21031 O OG1 . THR F . 30 ? 17.558 -1.021 -50.120 -2.28 0 F +ATOM 21233 C CA . GLY F . 54 ? 22.459 -0.829 -52.726 0.00 0 F ATOM 5356 N NZ . LYS B . 116 ? 24.961 -1.825 -44.966 0.00 0 B -ATOM 21257 O OH . TYR H . 57 ? 29.759 -2.436 -49.338 -0.95 0 H -ATOM 21255 C CE2 . TYR H . 57 ? 28.187 -3.898 -50.359 0.00 0 H -ATOM 21240 C CB . SER H . 55 ? 27.245 -0.297 -52.692 0.00 0 H -ATOM 21236 N N . SER H . 55 ? 24.869 -0.870 -53.074 -1.51 0 H +ATOM 21257 O OH . TYR F . 57 ? 29.759 -2.436 -49.338 -0.95 0 F +ATOM 21255 C CE2 . TYR F . 57 ? 28.187 -3.898 -50.359 0.00 0 F +ATOM 21240 C CB . SER F . 55 ? 27.245 -0.297 -52.692 0.00 0 F +ATOM 21236 N N . SER F . 55 ? 24.869 -0.870 -53.074 -1.51 0 F ATOM 5018 O O . VAL B . 75 ? 29.653 -2.741 -41.833 -1.07 0 B ATOM 5036 N ND2 . ASN B . 77 ? 31.600 -3.171 -45.800 -2.77 0 B ATOM 5180 O OE1 . GLN B . 95 ? 30.769 1.224 -38.598 0.00 0 B @@ -62,6 +62,6 @@ ATOM 5044 N NE . ARG B . 78 ? 22.758 -7.152 -47.215 -1.09 0 ATOM 5037 N N . ARG B . 78 ? 27.586 -6.225 -46.892 -1.09 0 B ATOM 5042 C CG . ARG B . 78 ? 25.076 -7.636 -46.481 0.00 0 B ATOM 5033 C CB . ASN B . 77 ? 29.282 -3.786 -46.115 0.00 0 B -ATOM 21224 C CD2 . LEU H . 52 ? 23.680 -5.536 -50.673 0.00 0 H +ATOM 21224 C CD2 . LEU F . 52 ? 23.680 -5.536 -50.673 0.00 0 F ATOM 5047 N NH2 . ARG B . 78 ? 20.827 -6.437 -48.235 0.00 0 B # diff --git a/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr index f7445821..6d1a37fa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1557 HEADER 6 - Hydrophobicity Score : 6.2143 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 531.9606 +HEADER 9 - Real volume (approximation) : 519.6499 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif index 7bccfca2..9439420e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 34: 6 - Hydrophobicity Score : -6.1818 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 2.6364 -9 - Pocket volume (Monte Carlo) : 450.5677 +9 - Pocket volume (Monte Carlo) : 455.3577 10 -Pocket volume (convex hull) : 16.6463 11 - Charge Score : -2 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr index 71a2830c..a3fa892c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3304 HEADER 6 - Hydrophobicity Score : -6.1818 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 2.6364 -HEADER 9 - Real volume (approximation) : 450.5677 +HEADER 9 - Real volume (approximation) : 455.3577 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif index fab1a5fb..dcc342bb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 35: 6 - Hydrophobicity Score : 35.9706 7 - Polarity Score : 13 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 864.9017 +9 - Pocket volume (Monte Carlo) : 891.7321 10 -Pocket volume (convex hull) : 388.6824 11 - Charge Score : 2 12 - Local hydrophobic density Score : 21.8378 diff --git a/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr index 38b20df9..4c0cdebf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1010 HEADER 6 - Hydrophobicity Score : 35.9706 HEADER 7 - Polarity Score : 13 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 864.9017 +HEADER 9 - Real volume (approximation) : 891.7321 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 21.8378 HEADER 12 - Number of apolar alpha sphere : 37 diff --git a/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif index 125ce2cd..32d25097 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 36: 6 - Hydrophobicity Score : 15.3333 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.6667 -9 - Pocket volume (Monte Carlo) : 105.6206 +9 - Pocket volume (Monte Carlo) : 108.4518 10 -Pocket volume (convex hull) : 1.9991 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20349 O OE1 . GLN G . 161 ? 20.675 -42.134 -90.892 0.00 0 G -ATOM 20346 C CB . GLN G . 161 ? 19.315 -40.158 -92.330 0.00 0 G -ATOM 20330 O OE2 . GLU G . 159 ? 18.618 -45.399 -91.424 -2.14 0 G -ATOM 20260 O O . VAL G . 151 ? 14.183 -42.471 -88.199 -0.54 0 G -ATOM 20368 C CG1 . VAL G . 164 ? 14.625 -37.357 -92.705 0.00 0 G -ATOM 20369 C CG2 . VAL G . 164 ? 16.509 -36.681 -91.245 0.00 0 G -ATOM 20343 C CA . GLN G . 161 ? 18.571 -39.444 -93.468 0.00 0 G -ATOM 20385 N ND2 . ASN G . 166 ? 13.848 -37.048 -86.378 -3.45 0 G -ATOM 20367 C CB . VAL G . 164 ? 15.072 -36.384 -91.640 0.00 0 G -ATOM 20334 O O . ARG G . 160 ? 17.195 -41.747 -94.046 -1.07 0 G -ATOM 20273 N N . TRP G . 153 ? 13.785 -43.020 -92.480 -1.09 0 G -ATOM 20265 C CA . LYS G . 152 ? 13.952 -44.253 -90.405 0.00 0 G -ATOM 20279 C CD1 . TRP G . 153 ? 12.422 -39.584 -92.328 0.00 0 G -ATOM 20384 O OD1 . ASN G . 166 ? 12.055 -36.572 -87.625 -1.07 0 G -ATOM 20511 O OG . SER G . 182 ? 10.656 -37.772 -89.597 0.00 0 G +ATOM 20349 O OE1 . GLN E . 161 ? 20.675 -42.134 -90.892 0.00 0 E +ATOM 20346 C CB . GLN E . 161 ? 19.315 -40.158 -92.330 0.00 0 E +ATOM 20330 O OE2 . GLU E . 159 ? 18.618 -45.399 -91.424 -2.14 0 E +ATOM 20260 O O . VAL E . 151 ? 14.183 -42.471 -88.199 -0.54 0 E +ATOM 20368 C CG1 . VAL E . 164 ? 14.625 -37.357 -92.705 0.00 0 E +ATOM 20369 C CG2 . VAL E . 164 ? 16.509 -36.681 -91.245 0.00 0 E +ATOM 20343 C CA . GLN E . 161 ? 18.571 -39.444 -93.468 0.00 0 E +ATOM 20385 N ND2 . ASN E . 166 ? 13.848 -37.048 -86.378 -3.45 0 E +ATOM 20367 C CB . VAL E . 164 ? 15.072 -36.384 -91.640 0.00 0 E +ATOM 20334 O O . ARG E . 160 ? 17.195 -41.747 -94.046 -1.07 0 E +ATOM 20273 N N . TRP E . 153 ? 13.785 -43.020 -92.480 -1.09 0 E +ATOM 20265 C CA . LYS E . 152 ? 13.952 -44.253 -90.405 0.00 0 E +ATOM 20279 C CD1 . TRP E . 153 ? 12.422 -39.584 -92.328 0.00 0 E +ATOM 20384 O OD1 . ASN E . 166 ? 12.055 -36.572 -87.625 -1.07 0 E +ATOM 20511 O OG . SER E . 182 ? 10.656 -37.772 -89.597 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr index 96ee30b1..0797e28b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1132 HEADER 6 - Hydrophobicity Score : 15.3333 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 105.6206 +HEADER 9 - Real volume (approximation) : 108.4518 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif index f82b61c3..8af878a3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 37: 6 - Hydrophobicity Score : -14.6250 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 223.3549 +9 - Pocket volume (Monte Carlo) : 222.4609 10 -Pocket volume (convex hull) : 3.0047 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr index a49b56bf..9466f6ec 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1724 HEADER 6 - Hydrophobicity Score : -14.6250 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 223.3549 +HEADER 9 - Real volume (approximation) : 222.4609 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif index 27127667..dd4046d1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 38: 6 - Hydrophobicity Score : 22.8750 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.7500 -9 - Pocket volume (Monte Carlo) : 292.7169 +9 - Pocket volume (Monte Carlo) : 293.1709 10 -Pocket volume (convex hull) : 14.9060 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr index 429c576b..380c4df8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1410 HEADER 6 - Hydrophobicity Score : 22.8750 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.7500 -HEADER 9 - Real volume (approximation) : 292.7169 +HEADER 9 - Real volume (approximation) : 293.1709 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif index fe4f9d61..fd0e4b99 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 39: 6 - Hydrophobicity Score : 27.1429 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6429 -9 - Pocket volume (Monte Carlo) : 304.4380 +9 - Pocket volume (Monte Carlo) : 303.7257 10 -Pocket volume (convex hull) : 27.1652 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr index 95dc50f3..bc8f6333 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2133 HEADER 6 - Hydrophobicity Score : 27.1429 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6429 -HEADER 9 - Real volume (approximation) : 304.4380 +HEADER 9 - Real volume (approximation) : 303.7257 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif index 42046e8f..43e18628 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 3: 6 - Hydrophobicity Score : 15.5500 7 - Polarity Score : 14 8 - Amino Acid based volume Score : 4.1000 -9 - Pocket volume (Monte Carlo) : 657.9177 +9 - Pocket volume (Monte Carlo) : 642.1533 10 -Pocket volume (convex hull) : 241.0960 11 - Charge Score : -2 12 - Local hydrophobic density Score : 19.4375 diff --git a/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr index 1a79b41e..55958b70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1439 HEADER 6 - Hydrophobicity Score : 15.5500 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 4.1000 -HEADER 9 - Real volume (approximation) : 657.9177 +HEADER 9 - Real volume (approximation) : 642.1533 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 19.4375 HEADER 12 - Number of apolar alpha sphere : 32 diff --git a/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif index 02f65a2c..60ebc2a8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 40: 6 - Hydrophobicity Score : 50.7143 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.7143 -9 - Pocket volume (Monte Carlo) : 288.9136 +9 - Pocket volume (Monte Carlo) : 297.1093 10 -Pocket volume (convex hull) : 20.8119 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.7778 diff --git a/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr index 2432cadb..0acea656 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2807 HEADER 6 - Hydrophobicity Score : 50.7143 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.7143 -HEADER 9 - Real volume (approximation) : 288.9136 +HEADER 9 - Real volume (approximation) : 297.1093 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.7778 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif index 4c78dd76..5b4ac4ed 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 41: 6 - Hydrophobicity Score : 18.0625 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 331.2482 +9 - Pocket volume (Monte Carlo) : 321.2803 10 -Pocket volume (convex hull) : 46.6490 11 - Charge Score : -2 12 - Local hydrophobic density Score : 14.0952 diff --git a/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr index df37a2e5..6b4e5a2b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1814 HEADER 6 - Hydrophobicity Score : 18.0625 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 331.2482 +HEADER 9 - Real volume (approximation) : 321.2803 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 14.0952 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif index 1751f68c..8162dfe3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 42: 6 - Hydrophobicity Score : 12.5000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.7000 -9 - Pocket volume (Monte Carlo) : 225.8927 +9 - Pocket volume (Monte Carlo) : 220.0845 10 -Pocket volume (convex hull) : 4.3567 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr index ea655ee2..cad97218 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1567 HEADER 6 - Hydrophobicity Score : 12.5000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.7000 -HEADER 9 - Real volume (approximation) : 225.8927 +HEADER 9 - Real volume (approximation) : 220.0845 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif index 818e43fb..5a529163 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 43: 6 - Hydrophobicity Score : 28.6667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.1111 -9 - Pocket volume (Monte Carlo) : 357.8636 +9 - Pocket volume (Monte Carlo) : 357.7857 10 -Pocket volume (convex hull) : 15.5589 11 - Charge Score : -2 12 - Local hydrophobic density Score : 2.5000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20419 O OD1 . ASP G . 170 ? 6.403 -29.665 -73.533 -5.36 0 G -ATOM 22119 C CG . PRO H . 172 ? 7.395 -29.016 -79.663 0.00 0 H -ATOM 22120 C CD . PRO H . 172 ? 6.295 -29.523 -80.564 0.00 0 H -ATOM 22099 O O . THR H . 170 ? 2.191 -28.812 -81.269 -0.95 0 H -ATOM 22114 N N . PRO H . 172 ? 6.212 -28.490 -81.616 0.00 0 H -ATOM 20412 C CG2 . THR G . 169 ? 3.438 -32.170 -79.553 0.00 0 G -ATOM 22102 C CG2 . THR H . 170 ? 0.317 -26.503 -83.942 0.00 0 H -ATOM 22106 O O . PHE H . 171 ? 5.197 -27.321 -83.254 -4.29 0 H -ATOM 21992 O O . VAL H . 155 ? 1.727 -20.397 -83.121 -1.21 0 H -ATOM 22198 C CD2 . LEU H . 182 ? 4.304 -23.777 -85.829 0.00 0 H -ATOM 22115 C CA . PRO H . 172 ? 7.242 -27.478 -81.441 0.00 0 H -ATOM 21981 O OE2 . GLU H . 153 ? 8.508 -21.487 -81.698 -2.95 0 H -ATOM 22121 N N . ALA H . 173 ? 7.882 -25.810 -83.080 -1.09 0 H -ATOM 22125 C CB . ALA H . 173 ? 8.400 -23.790 -84.381 0.00 0 H -ATOM 21976 O O . GLU H . 153 ? 6.601 -18.776 -83.431 -0.40 0 H -ATOM 22197 C CD1 . LEU H . 182 ? 3.184 -25.998 -85.984 0.00 0 H -ATOM 22105 C C . PHE H . 171 ? 5.295 -28.340 -82.590 0.00 0 H -ATOM 21954 O OH . TYR H . 150 ? 6.772 -21.946 -86.198 0.00 0 H -ATOM 20407 C CA . THR G . 169 ? 5.473 -32.728 -78.162 0.00 0 G -ATOM 20413 N N . ASP G . 170 ? 5.512 -32.541 -75.731 -2.19 0 G -ATOM 20410 C CB . THR G . 169 ? 3.951 -32.922 -78.336 0.00 0 G +ATOM 20419 O OD1 . ASP E . 170 ? 6.403 -29.665 -73.533 -5.36 0 E +ATOM 22119 C CG . PRO F . 172 ? 7.395 -29.016 -79.663 0.00 0 F +ATOM 22120 C CD . PRO F . 172 ? 6.295 -29.523 -80.564 0.00 0 F +ATOM 22099 O O . THR F . 170 ? 2.191 -28.812 -81.269 -0.95 0 F +ATOM 22114 N N . PRO F . 172 ? 6.212 -28.490 -81.616 0.00 0 F +ATOM 20412 C CG2 . THR E . 169 ? 3.438 -32.170 -79.553 0.00 0 E +ATOM 22102 C CG2 . THR F . 170 ? 0.317 -26.503 -83.942 0.00 0 F +ATOM 22106 O O . PHE F . 171 ? 5.197 -27.321 -83.254 -4.29 0 F +ATOM 21992 O O . VAL F . 155 ? 1.727 -20.397 -83.121 -1.21 0 F +ATOM 22198 C CD2 . LEU F . 182 ? 4.304 -23.777 -85.829 0.00 0 F +ATOM 22115 C CA . PRO F . 172 ? 7.242 -27.478 -81.441 0.00 0 F +ATOM 21981 O OE2 . GLU F . 153 ? 8.508 -21.487 -81.698 -2.95 0 F +ATOM 22121 N N . ALA F . 173 ? 7.882 -25.810 -83.080 -1.09 0 F +ATOM 22125 C CB . ALA F . 173 ? 8.400 -23.790 -84.381 0.00 0 F +ATOM 21976 O O . GLU F . 153 ? 6.601 -18.776 -83.431 -0.40 0 F +ATOM 22197 C CD1 . LEU F . 182 ? 3.184 -25.998 -85.984 0.00 0 F +ATOM 22105 C C . PHE F . 171 ? 5.295 -28.340 -82.590 0.00 0 F +ATOM 21954 O OH . TYR F . 150 ? 6.772 -21.946 -86.198 0.00 0 F +ATOM 20407 C CA . THR E . 169 ? 5.473 -32.728 -78.162 0.00 0 E +ATOM 20413 N N . ASP E . 170 ? 5.512 -32.541 -75.731 -2.19 0 E +ATOM 20410 C CB . THR E . 169 ? 3.951 -32.922 -78.336 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr index 296992af..aac73a8d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1635 HEADER 6 - Hydrophobicity Score : 28.6667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.1111 -HEADER 9 - Real volume (approximation) : 357.8636 +HEADER 9 - Real volume (approximation) : 357.7857 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 2.5000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif index 74c996da..4174ef6b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 44: 6 - Hydrophobicity Score : 1.8889 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.4444 -9 - Pocket volume (Monte Carlo) : 347.0500 +9 - Pocket volume (Monte Carlo) : 357.3552 10 -Pocket volume (convex hull) : 21.3182 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.8571 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17342 C CE . LYS E . 204 ? -77.027 -75.566 21.457 0.00 0 E -ATOM 17336 C CA . LYS E . 204 ? -73.553 -77.261 24.177 0.00 0 E -ATOM 17340 C CG . LYS E . 204 ? -75.080 -76.931 22.210 0.00 0 E -ATOM 17335 N N . LYS E . 204 ? -72.951 -76.153 24.934 -1.09 0 E -ATOM 17341 C CD . LYS E . 204 ? -75.516 -75.589 21.644 0.00 0 E -ATOM 17327 C C . HIS E . 203 ? -72.708 -76.230 26.241 0.00 0 E -ATOM 17325 N N . HIS E . 203 ? -72.735 -74.955 28.260 -1.09 0 E -ATOM 17322 C CB . THR E . 202 ? -74.963 -73.534 30.567 0.00 0 E -ATOM 17328 O O . HIS E . 203 ? -72.872 -77.258 26.897 0.00 0 E -ATOM 17321 O O . THR E . 202 ? -73.139 -72.728 28.330 0.00 0 E -ATOM 17343 N NZ . LYS E . 204 ? -77.526 -74.220 21.068 0.00 0 E -ATOM 16885 C CB . ASP E . 148 ? -72.505 -69.560 22.045 0.00 0 E -ATOM 16884 O O . ASP E . 148 ? -70.748 -71.428 23.835 -3.21 0 E -ATOM 17366 C C . SER E . 208 ? -74.873 -79.487 32.399 0.00 0 E -ATOM 17354 O O . SER E . 206 ? -74.557 -79.534 27.739 0.00 0 E -ATOM 17324 C CG2 . THR E . 202 ? -75.503 -74.069 31.887 0.00 0 E -ATOM 17319 C CA . THR E . 202 ? -73.514 -74.013 30.332 0.00 0 E -ATOM 17360 O O . THR E . 207 ? -77.696 -79.899 29.785 -4.02 0 E -ATOM 17320 C C . THR E . 202 ? -73.115 -73.839 28.873 0.00 0 E -ATOM 16903 O OD1 . ASN E . 150 ? -75.211 -67.230 28.738 0.00 0 E -ATOM 16892 O O . ILE E . 149 ? -71.977 -68.072 26.900 -2.69 0 E -ATOM 16901 C CB . ASN E . 150 ? -74.184 -69.314 29.303 0.00 0 E -ATOM 16891 C C . ILE E . 149 ? -71.639 -69.197 27.241 0.00 0 E -ATOM 16889 N N . ILE E . 149 ? -70.978 -69.488 24.960 -2.19 0 E -ATOM 17326 C CA . HIS E . 203 ? -72.200 -74.989 26.910 0.00 0 E -ATOM 16883 C C . ASP E . 148 ? -70.923 -70.210 23.850 0.00 0 E -ATOM 16890 C CA . ILE E . 149 ? -70.866 -70.081 26.276 0.00 0 E +ATOM 17342 C CE . LYS L . 204 ? -77.027 -75.566 21.457 0.00 0 L +ATOM 17336 C CA . LYS L . 204 ? -73.553 -77.261 24.177 0.00 0 L +ATOM 17340 C CG . LYS L . 204 ? -75.080 -76.931 22.210 0.00 0 L +ATOM 17335 N N . LYS L . 204 ? -72.951 -76.153 24.934 -1.09 0 L +ATOM 17341 C CD . LYS L . 204 ? -75.516 -75.589 21.644 0.00 0 L +ATOM 17327 C C . HIS L . 203 ? -72.708 -76.230 26.241 0.00 0 L +ATOM 17325 N N . HIS L . 203 ? -72.735 -74.955 28.260 -1.09 0 L +ATOM 17322 C CB . THR L . 202 ? -74.963 -73.534 30.567 0.00 0 L +ATOM 17328 O O . HIS L . 203 ? -72.872 -77.258 26.897 0.00 0 L +ATOM 17321 O O . THR L . 202 ? -73.139 -72.728 28.330 0.00 0 L +ATOM 17343 N NZ . LYS L . 204 ? -77.526 -74.220 21.068 0.00 0 L +ATOM 16885 C CB . ASP L . 148 ? -72.505 -69.560 22.045 0.00 0 L +ATOM 16884 O O . ASP L . 148 ? -70.748 -71.428 23.835 -3.21 0 L +ATOM 17366 C C . SER L . 208 ? -74.873 -79.487 32.399 0.00 0 L +ATOM 17354 O O . SER L . 206 ? -74.557 -79.534 27.739 0.00 0 L +ATOM 17324 C CG2 . THR L . 202 ? -75.503 -74.069 31.887 0.00 0 L +ATOM 17319 C CA . THR L . 202 ? -73.514 -74.013 30.332 0.00 0 L +ATOM 17360 O O . THR L . 207 ? -77.696 -79.899 29.785 -4.02 0 L +ATOM 17320 C C . THR L . 202 ? -73.115 -73.839 28.873 0.00 0 L +ATOM 16903 O OD1 . ASN L . 150 ? -75.211 -67.230 28.738 0.00 0 L +ATOM 16892 O O . ILE L . 149 ? -71.977 -68.072 26.900 -2.69 0 L +ATOM 16901 C CB . ASN L . 150 ? -74.184 -69.314 29.303 0.00 0 L +ATOM 16891 C C . ILE L . 149 ? -71.639 -69.197 27.241 0.00 0 L +ATOM 16889 N N . ILE L . 149 ? -70.978 -69.488 24.960 -2.19 0 L +ATOM 17326 C CA . HIS L . 203 ? -72.200 -74.989 26.910 0.00 0 L +ATOM 16883 C C . ASP L . 148 ? -70.923 -70.210 23.850 0.00 0 L +ATOM 16890 C CA . ILE L . 149 ? -70.866 -70.081 26.276 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr index 4b3e0825..2a7492d6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2008 HEADER 6 - Hydrophobicity Score : 1.8889 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.4444 -HEADER 9 - Real volume (approximation) : 347.0500 +HEADER 9 - Real volume (approximation) : 357.3552 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.8571 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif index be735353..3ce3915d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 45: 6 - Hydrophobicity Score : 3.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4000 -9 - Pocket volume (Monte Carlo) : 282.3750 +9 - Pocket volume (Monte Carlo) : 268.7063 10 -Pocket volume (convex hull) : 13.1578 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr index 18853af5..3ebb7346 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5228 HEADER 6 - Hydrophobicity Score : 3.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4000 -HEADER 9 - Real volume (approximation) : 282.3750 +HEADER 9 - Real volume (approximation) : 268.7063 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif index b4dd4795..91b0594d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 46: 6 - Hydrophobicity Score : 32.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 268.3271 +9 - Pocket volume (Monte Carlo) : 279.1112 10 -Pocket volume (convex hull) : 9.2604 11 - Charge Score : 1 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr index b7585774..38664229 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2260 HEADER 6 - Hydrophobicity Score : 32.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 268.3271 +HEADER 9 - Real volume (approximation) : 279.1112 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif index f5ece49c..0b37d8a3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 47: 6 - Hydrophobicity Score : 18.0714 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 368.3189 +9 - Pocket volume (Monte Carlo) : 380.0536 10 -Pocket volume (convex hull) : 70.1718 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.4800 @@ -39,34 +39,34 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16875 O O . LYS E . 147 ? -68.286 -69.566 22.807 -6.43 0 E -ATOM 17046 C CD1 . TRP E . 168 ? -66.089 -65.141 25.768 0.00 0 E -ATOM 17128 C CD1 . TYR E . 178 ? -63.657 -68.069 20.175 0.00 0 E -ATOM 16877 C CG . LYS E . 147 ? -67.712 -67.473 19.412 0.00 0 E -ATOM 17044 C CB . TRP E . 168 ? -64.063 -63.788 24.862 0.00 0 E -ATOM 17126 C CB . TYR E . 178 ? -63.327 -69.820 21.950 0.00 0 E -ATOM 16852 C CZ . PHE E . 144 ? -65.345 -70.420 25.569 0.00 0 E -ATOM 16879 C CE . LYS E . 147 ? -67.534 -65.257 18.287 0.00 0 E -ATOM 17045 C CG . TRP E . 168 ? -65.362 -63.965 25.599 0.00 0 E -ATOM 17137 O O . SER E . 179 ? -62.122 -67.125 25.740 0.00 0 E -ATOM 17057 O O . THR E . 169 ? -61.705 -65.030 22.083 -7.50 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 17067 O OD1 . ASP E . 170 ? -60.504 -61.845 19.209 -0.54 0 E -ATOM 17062 C CA . ASP E . 170 ? -60.198 -64.655 19.757 0.00 0 E -ATOM 17043 O O . TRP E . 168 ? -61.349 -62.370 24.482 -2.28 0 E -ATOM 17130 C CE1 . TYR E . 178 ? -63.946 -67.679 18.878 0.00 0 E -ATOM 16587 C CE . LYS E . 108 ? -64.069 -61.703 15.448 0.00 0 E -ATOM 16425 C CG1 . VAL E . 88 ? -60.055 -65.642 11.750 0.00 0 E -ATOM 16427 N N . GLY E . 89 ? -61.082 -63.097 10.050 0.00 0 E -ATOM 16428 C CA . GLY E . 89 ? -61.135 -61.675 10.372 0.00 0 E -ATOM 16602 C CG . GLU E . 110 ? -65.166 -66.931 13.819 0.00 0 E -ATOM 17073 C CB . GLN E . 171 ? -60.912 -68.264 16.584 0.00 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16604 O OE1 . GLU E . 110 ? -66.667 -65.826 15.287 -1.07 0 E -ATOM 17133 O OH . TYR E . 178 ? -64.501 -68.242 16.630 0.00 0 E -ATOM 17065 C CB . ASP E . 170 ? -59.365 -63.866 18.744 0.00 0 E -ATOM 17072 O O . GLN E . 171 ? -58.017 -67.401 17.354 -1.21 0 E -ATOM 17069 N N . GLN E . 171 ? -60.530 -66.622 18.373 -3.28 0 E -ATOM 16592 O O . LEU E . 109 ? -63.218 -65.635 10.889 -1.07 0 E -ATOM 16585 C CG . LYS E . 108 ? -65.429 -62.605 13.543 0.00 0 E +ATOM 16875 O O . LYS L . 147 ? -68.286 -69.566 22.807 -6.43 0 L +ATOM 17046 C CD1 . TRP L . 168 ? -66.089 -65.141 25.768 0.00 0 L +ATOM 17128 C CD1 . TYR L . 178 ? -63.657 -68.069 20.175 0.00 0 L +ATOM 16877 C CG . LYS L . 147 ? -67.712 -67.473 19.412 0.00 0 L +ATOM 17044 C CB . TRP L . 168 ? -64.063 -63.788 24.862 0.00 0 L +ATOM 17126 C CB . TYR L . 178 ? -63.327 -69.820 21.950 0.00 0 L +ATOM 16852 C CZ . PHE L . 144 ? -65.345 -70.420 25.569 0.00 0 L +ATOM 16879 C CE . LYS L . 147 ? -67.534 -65.257 18.287 0.00 0 L +ATOM 17045 C CG . TRP L . 168 ? -65.362 -63.965 25.599 0.00 0 L +ATOM 17137 O O . SER L . 179 ? -62.122 -67.125 25.740 0.00 0 L +ATOM 17057 O O . THR L . 169 ? -61.705 -65.030 22.083 -7.50 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 17067 O OD1 . ASP L . 170 ? -60.504 -61.845 19.209 -0.54 0 L +ATOM 17062 C CA . ASP L . 170 ? -60.198 -64.655 19.757 0.00 0 L +ATOM 17043 O O . TRP L . 168 ? -61.349 -62.370 24.482 -2.28 0 L +ATOM 17130 C CE1 . TYR L . 178 ? -63.946 -67.679 18.878 0.00 0 L +ATOM 16587 C CE . LYS L . 108 ? -64.069 -61.703 15.448 0.00 0 L +ATOM 16425 C CG1 . VAL L . 88 ? -60.055 -65.642 11.750 0.00 0 L +ATOM 16427 N N . GLY L . 89 ? -61.082 -63.097 10.050 0.00 0 L +ATOM 16428 C CA . GLY L . 89 ? -61.135 -61.675 10.372 0.00 0 L +ATOM 16602 C CG . GLU L . 110 ? -65.166 -66.931 13.819 0.00 0 L +ATOM 17073 C CB . GLN L . 171 ? -60.912 -68.264 16.584 0.00 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16604 O OE1 . GLU L . 110 ? -66.667 -65.826 15.287 -1.07 0 L +ATOM 17133 O OH . TYR L . 178 ? -64.501 -68.242 16.630 0.00 0 L +ATOM 17065 C CB . ASP L . 170 ? -59.365 -63.866 18.744 0.00 0 L +ATOM 17072 O O . GLN L . 171 ? -58.017 -67.401 17.354 -1.21 0 L +ATOM 17069 N N . GLN L . 171 ? -60.530 -66.622 18.373 -3.28 0 L +ATOM 16592 O O . LEU L . 109 ? -63.218 -65.635 10.889 -1.07 0 L +ATOM 16585 C CG . LYS L . 108 ? -65.429 -62.605 13.543 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr index c434ee2b..0d549a5b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1334 HEADER 6 - Hydrophobicity Score : 18.0714 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 368.3189 +HEADER 9 - Real volume (approximation) : 380.0536 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.4800 HEADER 12 - Number of apolar alpha sphere : 25 diff --git a/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif index 6f0c91a2..623bda38 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 48: 6 - Hydrophobicity Score : -10.5714 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.7143 -9 - Pocket volume (Monte Carlo) : 222.3966 +9 - Pocket volume (Monte Carlo) : 225.1228 10 -Pocket volume (convex hull) : 7.3751 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr index 69f101e6..3a5a1d0f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6275 HEADER 6 - Hydrophobicity Score : -10.5714 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.7143 -HEADER 9 - Real volume (approximation) : 222.3966 +HEADER 9 - Real volume (approximation) : 225.1228 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif index 3d4c39f8..6f6f5050 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 49: 6 - Hydrophobicity Score : 25.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 207.5144 +9 - Pocket volume (Monte Carlo) : 205.6647 10 -Pocket volume (convex hull) : 5.7104 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr index 43b4d4e2..17a63a31 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2531 HEADER 6 - Hydrophobicity Score : 25.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 207.5144 +HEADER 9 - Real volume (approximation) : 205.6647 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif index e7ec1642..d0dd3d0b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 4: 6 - Hydrophobicity Score : 19.7143 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5714 -9 - Pocket volume (Monte Carlo) : 179.0169 +9 - Pocket volume (Monte Carlo) : 179.1526 10 -Pocket volume (convex hull) : 1.8821 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr index 5e9c1d86..49abf5c2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2546 HEADER 6 - Hydrophobicity Score : 19.7143 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5714 -HEADER 9 - Real volume (approximation) : 179.0169 +HEADER 9 - Real volume (approximation) : 179.1526 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif index 69ae9fd0..46de2961 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 50: 6 - Hydrophobicity Score : 21.7500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 325.7914 +9 - Pocket volume (Monte Carlo) : 318.4026 10 -Pocket volume (convex hull) : 22.7071 11 - Charge Score : 1 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr index 5f29df8f..d549cfd6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8378 HEADER 6 - Hydrophobicity Score : 21.7500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 325.7914 +HEADER 9 - Real volume (approximation) : 318.4026 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif index 2bc49006..8e05e551 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 51: 6 - Hydrophobicity Score : 19.2222 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2222 -9 - Pocket volume (Monte Carlo) : 356.0140 +9 - Pocket volume (Monte Carlo) : 349.6305 10 -Pocket volume (convex hull) : 21.9333 11 - Charge Score : 1 12 - Local hydrophobic density Score : 11.2857 diff --git a/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr index d2c5b4ff..5bc3cd6d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1535 HEADER 6 - Hydrophobicity Score : 19.2222 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2222 -HEADER 9 - Real volume (approximation) : 356.0140 +HEADER 9 - Real volume (approximation) : 349.6305 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 11.2857 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif index a2c2b7bf..1b059cbc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 52: 6 - Hydrophobicity Score : 38.6667 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 231.0180 +9 - Pocket volume (Monte Carlo) : 227.9354 10 -Pocket volume (convex hull) : 3.1309 11 - Charge Score : -1 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr index c92cc7b7..b1c574f5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1851 HEADER 6 - Hydrophobicity Score : 38.6667 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 231.0180 +HEADER 9 - Real volume (approximation) : 227.9354 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif index 2c66c33a..3d0d277d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 53: 6 - Hydrophobicity Score : 6.5000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 289.3776 +9 - Pocket volume (Monte Carlo) : 292.1613 10 -Pocket volume (convex hull) : 15.6164 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr index 47f61e75..74abb23b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2151 HEADER 6 - Hydrophobicity Score : 6.5000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 289.3776 +HEADER 9 - Real volume (approximation) : 292.1613 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif index 596f1f82..85518204 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 54: 6 - Hydrophobicity Score : 27.1538 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.3077 -9 - Pocket volume (Monte Carlo) : 242.6891 +9 - Pocket volume (Monte Carlo) : 244.0606 10 -Pocket volume (convex hull) : 26.9085 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr index 7daeb6c6..562acffb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1404 HEADER 6 - Hydrophobicity Score : 27.1538 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.3077 -HEADER 9 - Real volume (approximation) : 242.6891 +HEADER 9 - Real volume (approximation) : 244.0606 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif index 7b7a72be..ab5a3369 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 55: 6 - Hydrophobicity Score : 50.5714 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 176.9662 +9 - Pocket volume (Monte Carlo) : 178.0491 10 -Pocket volume (convex hull) : 3.1319 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22064 C CA . SER H . 165 ? -9.776 -28.684 -80.737 0.00 0 H -ATOM 22084 C CG1 . VAL H . 168 ? -4.658 -29.745 -83.326 0.00 0 H -ATOM 22066 O O . SER H . 165 ? -8.117 -30.306 -80.132 0.00 0 H -ATOM 22083 C CB . VAL H . 168 ? -5.636 -30.613 -82.549 0.00 0 H -ATOM 22085 C CG2 . VAL H . 168 ? -7.001 -30.552 -83.217 0.00 0 H -ATOM 22067 C CB . SER H . 165 ? -9.953 -27.737 -79.543 0.00 0 H -ATOM 22006 O O . VAL H . 157 ? -4.268 -23.857 -83.779 0.00 0 H -ATOM 22048 O O . GLY H . 162 ? -12.554 -24.575 -81.457 0.00 0 H -ATOM 22046 C CA . GLY H . 162 ? -11.566 -23.038 -82.999 0.00 0 H -ATOM 22016 C CG2 . THR H . 158 ? -8.278 -22.311 -83.734 0.00 0 H -ATOM 22058 O O . LEU H . 164 ? -10.206 -27.519 -83.238 -2.14 0 H -ATOM 22023 C CD1 . TRP H . 159 ? -6.452 -27.993 -85.977 0.00 0 H -ATOM 22017 N N . TRP H . 159 ? -8.231 -25.038 -85.933 0.00 0 H -ATOM 22011 C CA . THR H . 158 ? -6.601 -23.389 -85.242 0.00 0 H +ATOM 22064 C CA . SER F . 165 ? -9.776 -28.684 -80.737 0.00 0 F +ATOM 22084 C CG1 . VAL F . 168 ? -4.658 -29.745 -83.326 0.00 0 F +ATOM 22066 O O . SER F . 165 ? -8.117 -30.306 -80.132 0.00 0 F +ATOM 22083 C CB . VAL F . 168 ? -5.636 -30.613 -82.549 0.00 0 F +ATOM 22085 C CG2 . VAL F . 168 ? -7.001 -30.552 -83.217 0.00 0 F +ATOM 22067 C CB . SER F . 165 ? -9.953 -27.737 -79.543 0.00 0 F +ATOM 22006 O O . VAL F . 157 ? -4.268 -23.857 -83.779 0.00 0 F +ATOM 22048 O O . GLY F . 162 ? -12.554 -24.575 -81.457 0.00 0 F +ATOM 22046 C CA . GLY F . 162 ? -11.566 -23.038 -82.999 0.00 0 F +ATOM 22016 C CG2 . THR F . 158 ? -8.278 -22.311 -83.734 0.00 0 F +ATOM 22058 O O . LEU F . 164 ? -10.206 -27.519 -83.238 -2.14 0 F +ATOM 22023 C CD1 . TRP F . 159 ? -6.452 -27.993 -85.977 0.00 0 F +ATOM 22017 N N . TRP F . 159 ? -8.231 -25.038 -85.933 0.00 0 F +ATOM 22011 C CA . THR F . 158 ? -6.601 -23.389 -85.242 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr index 54693d52..a49d0e66 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2995 HEADER 6 - Hydrophobicity Score : 50.5714 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 176.9662 +HEADER 9 - Real volume (approximation) : 178.0491 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif index dfc03a5b..282e2c5e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 56: 6 - Hydrophobicity Score : 37.1818 7 - Polarity Score : 13 8 - Amino Acid based volume Score : 4.8636 -9 - Pocket volume (Monte Carlo) : 452.8407 +9 - Pocket volume (Monte Carlo) : 456.9990 10 -Pocket volume (convex hull) : 130.2539 11 - Charge Score : 1 12 - Local hydrophobic density Score : 11.3913 @@ -52,10 +52,10 @@ ATOM 15068 O OH . TYR D . 355 ? -53.284 -42.438 -17.418 0.00 0 ATOM 13200 C CG . ARG D . 117 ? -52.272 -35.942 -14.573 0.00 0 D ATOM 13228 N N . TYR D . 121 ? -59.283 -40.760 -16.315 -1.09 0 D ATOM 13526 C CG1 . ILE D . 156 ? -53.493 -47.244 -13.491 0.00 0 D -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F -ATOM 18242 C CD1 . LEU F . 100 ? -55.990 -42.016 -7.665 0.00 0 F +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H +ATOM 18242 C CD1 . LEU H . 100 ? -55.990 -42.016 -7.665 0.00 0 H ATOM 13522 C CA . ILE D . 156 ? -55.823 -46.336 -13.149 0.00 0 D -ATOM 18256 C CD2 . LEU F . 102 ? -58.364 -43.628 -10.096 0.00 0 F +ATOM 18256 C CD2 . LEU H . 102 ? -58.364 -43.628 -10.096 0.00 0 H ATOM 13524 O O . ILE D . 156 ? -56.955 -44.359 -13.903 -3.21 0 D ATOM 15095 C CB . SER D . 359 ? -49.907 -40.471 -17.663 0.00 0 D ATOM 15635 C CZ . PHE D . 430 ? -53.217 -36.451 -20.369 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr index af551227..5c658aef 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0883 HEADER 6 - Hydrophobicity Score : 37.1818 HEADER 7 - Polarity Score : 13 HEADER 8 - Volume Score : 4.8636 -HEADER 9 - Real volume (approximation) : 452.8407 +HEADER 9 - Real volume (approximation) : 456.9990 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 11.3913 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif index aac75751..bfe7f9a6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 57: 6 - Hydrophobicity Score : -2.6250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.1250 -9 - Pocket volume (Monte Carlo) : 210.8163 +9 - Pocket volume (Monte Carlo) : 213.2992 10 -Pocket volume (convex hull) : 2.5981 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr index 95b4059e..e9432ed8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4102 HEADER 6 - Hydrophobicity Score : -2.6250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.1250 -HEADER 9 - Real volume (approximation) : 210.8163 +HEADER 9 - Real volume (approximation) : 213.2992 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif index c8e56241..b25913e3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 58: 6 - Hydrophobicity Score : 29.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 155.3635 +9 - Pocket volume (Monte Carlo) : 155.6594 10 -Pocket volume (convex hull) : 2.8868 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr index 64f7c9f2..e9966c1a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0856 HEADER 6 - Hydrophobicity Score : 29.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 155.3635 +HEADER 9 - Real volume (approximation) : 155.6594 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif index dec4690f..e6950901 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 59: 6 - Hydrophobicity Score : -6.3846 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.6923 -9 - Pocket volume (Monte Carlo) : 464.5206 +9 - Pocket volume (Monte Carlo) : 471.5990 10 -Pocket volume (convex hull) : 61.7974 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -58,22 +58,22 @@ ATOM 5632 C CB . MET B . 150 ? 11.015 -25.860 -36.955 0.00 0 ATOM 5606 C CA . THR B . 147 ? 7.566 -28.441 -36.913 0.00 0 B ATOM 5643 N ND2 . ASN B . 151 ? 10.320 -25.538 -43.725 0.00 0 B ATOM 5640 C CB . ASN B . 151 ? 8.942 -25.554 -41.722 0.00 0 B -ATOM 19573 C CD1 . LEU G . 59 ? 9.564 -29.761 -46.227 0.00 0 G -ATOM 19565 O OD1 . ASN G . 58 ? 14.110 -26.833 -42.618 -3.62 0 G +ATOM 19573 C CD1 . LEU E . 59 ? 9.564 -29.761 -46.227 0.00 0 E +ATOM 19565 O OD1 . ASN E . 58 ? 14.110 -26.833 -42.618 -3.62 0 E ATOM 5637 C CA . ASN B . 151 ? 9.999 -24.703 -41.033 0.00 0 B -ATOM 19556 O O . SER G . 57 ? 13.184 -30.163 -45.700 0.00 0 G -ATOM 19558 O OG . SER G . 57 ? 16.213 -30.032 -43.758 0.00 0 G -ATOM 19610 O OD1 . ASP G . 65 ? 4.711 -31.002 -44.730 -2.28 0 G +ATOM 19556 O O . SER E . 57 ? 13.184 -30.163 -45.700 0.00 0 E +ATOM 19558 O OG . SER E . 57 ? 16.213 -30.032 -43.758 0.00 0 E +ATOM 19610 O OD1 . ASP E . 65 ? 4.711 -31.002 -44.730 -2.28 0 E ATOM 5642 O OD1 . ASN B . 151 ? 8.081 -25.524 -43.949 -6.17 0 B ATOM 5613 C CA . ASP B . 148 ? 5.373 -26.069 -38.917 0.00 0 B ATOM 5619 O OD2 . ASP B . 148 ? 2.626 -26.788 -40.642 -0.54 0 B ATOM 5618 O OD1 . ASP B . 148 ? 2.884 -28.056 -38.864 -0.14 0 B ATOM 5617 C CG . ASP B . 148 ? 3.073 -26.990 -39.487 0.00 0 B -ATOM 19611 O OD2 . ASP G . 65 ? 2.593 -31.063 -44.138 -0.95 0 G +ATOM 19611 O OD2 . ASP E . 65 ? 2.593 -31.063 -44.138 -0.95 0 E ATOM 5612 N N . ASP B . 148 ? 5.853 -27.104 -38.015 0.00 0 B ATOM 5610 O OG1 . THR B . 147 ? 5.999 -30.250 -37.313 0.00 0 B ATOM 5607 C C . THR B . 147 ? 7.148 -27.406 -37.957 0.00 0 B ATOM 5641 C CG . ASN B . 151 ? 9.080 -25.538 -43.232 0.00 0 B -ATOM 19560 C CA . ASN G . 58 ? 13.376 -27.393 -45.579 0.00 0 G +ATOM 19560 C CA . ASN E . 58 ? 13.376 -27.393 -45.579 0.00 0 E ATOM 5636 N N . ASN B . 151 ? 9.914 -24.847 -39.603 0.00 0 B # diff --git a/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr index 5a55fb12..9b01d591 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2494 HEADER 6 - Hydrophobicity Score : -6.3846 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.6923 -HEADER 9 - Real volume (approximation) : 464.5206 +HEADER 9 - Real volume (approximation) : 471.5990 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif index 1a655e79..5f73be26 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 5: 6 - Hydrophobicity Score : 25.7500 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 92.9925 +9 - Pocket volume (Monte Carlo) : 92.1497 10 -Pocket volume (convex hull) : 1.9808 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr index a60ce95e..376e2f5c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2061 HEADER 6 - Hydrophobicity Score : 25.7500 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 92.9925 +HEADER 9 - Real volume (approximation) : 92.1497 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif index eb2edbf1..56a83f95 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 60: 6 - Hydrophobicity Score : 3.2286 7 - Polarity Score : 23 8 - Amino Acid based volume Score : 4.1714 -9 - Pocket volume (Monte Carlo) : 1619.2622 +9 - Pocket volume (Monte Carlo) : 1593.5693 10 -Pocket volume (convex hull) : 1207.0831 11 - Charge Score : 3 12 - Local hydrophobic density Score : 30.7778 diff --git a/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr index 78ea8687..0dfaaa73 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1722 HEADER 6 - Hydrophobicity Score : 3.2286 HEADER 7 - Polarity Score : 23 HEADER 8 - Volume Score : 4.1714 -HEADER 9 - Real volume (approximation) : 1619.2622 +HEADER 9 - Real volume (approximation) : 1593.5693 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 30.7778 HEADER 12 - Number of apolar alpha sphere : 54 diff --git a/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif index 541c7c82..822a46a5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 61: 6 - Hydrophobicity Score : 31.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.6250 -9 - Pocket volume (Monte Carlo) : 391.8379 +9 - Pocket volume (Monte Carlo) : 381.7636 10 -Pocket volume (convex hull) : 22.5374 11 - Charge Score : -1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr index c41ed561..f4cea2bb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1862 HEADER 6 - Hydrophobicity Score : 31.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.6250 -HEADER 9 - Real volume (approximation) : 391.8379 +HEADER 9 - Real volume (approximation) : 381.7636 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif index fa0e3193..d65eb346 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 62: 6 - Hydrophobicity Score : -5.5000 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.9000 -9 - Pocket volume (Monte Carlo) : 297.1882 +9 - Pocket volume (Monte Carlo) : 299.5143 10 -Pocket volume (convex hull) : 16.2895 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr index 0424712b..fdb6a4f3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3056 HEADER 6 - Hydrophobicity Score : -5.5000 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.9000 -HEADER 9 - Real volume (approximation) : 297.1882 +HEADER 9 - Real volume (approximation) : 299.5143 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif index b0a50173..3a05cddb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 63: 6 - Hydrophobicity Score : 9.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 216.4619 +9 - Pocket volume (Monte Carlo) : 215.0714 10 -Pocket volume (convex hull) : 8.1542 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18377 C CB . SER F . 118 ? -60.969 -40.268 35.456 0.00 0 F -ATOM 18376 O O . SER F . 118 ? -58.030 -39.997 36.105 -2.95 0 F -ATOM 18811 O OD2 . ASP F . 178 ? -63.042 -44.578 37.781 -0.81 0 F -ATOM 18375 C C . SER F . 118 ? -58.519 -40.666 35.209 0.00 0 F -ATOM 18819 C CD2 . LEU F . 179 ? -56.215 -47.547 37.968 0.00 0 F -ATOM 18384 N N . LYS F . 120 ? -54.710 -42.452 36.321 0.00 0 F -ATOM 18380 C CA . ALA F . 119 ? -56.971 -42.543 35.522 0.00 0 F -ATOM 18389 C CG . LYS F . 120 ? -53.702 -41.530 38.786 0.00 0 F -ATOM 18405 O OG1 . THR F . 122 ? -52.697 -46.362 38.614 -7.50 0 F -ATOM 18391 C CE . LYS F . 120 ? -53.684 -41.493 41.290 0.00 0 F -ATOM 18808 C CB . ASP F . 178 ? -61.412 -45.623 36.378 0.00 0 F -ATOM 18379 N N . ALA F . 119 ? -57.991 -41.808 34.778 0.00 0 F -ATOM 18817 C CG . LEU F . 179 ? -57.325 -48.551 38.214 0.00 0 F -ATOM 18803 O OG . SER F . 177 ? -60.535 -49.441 39.307 -4.29 0 F -ATOM 18804 N N . ASP F . 178 ? -61.608 -47.880 37.317 -2.19 0 F -ATOM 18802 C CB . SER F . 177 ? -61.917 -49.362 39.617 0.00 0 F -ATOM 18807 O O . ASP F . 178 ? -58.958 -46.626 35.479 -1.07 0 F -ATOM 18383 C CB . ALA F . 119 ? -56.854 -43.962 34.984 0.00 0 F +ATOM 18377 C CB . SER H . 118 ? -60.969 -40.268 35.456 0.00 0 H +ATOM 18376 O O . SER H . 118 ? -58.030 -39.997 36.105 -2.95 0 H +ATOM 18811 O OD2 . ASP H . 178 ? -63.042 -44.578 37.781 -0.81 0 H +ATOM 18375 C C . SER H . 118 ? -58.519 -40.666 35.209 0.00 0 H +ATOM 18819 C CD2 . LEU H . 179 ? -56.215 -47.547 37.968 0.00 0 H +ATOM 18384 N N . LYS H . 120 ? -54.710 -42.452 36.321 0.00 0 H +ATOM 18380 C CA . ALA H . 119 ? -56.971 -42.543 35.522 0.00 0 H +ATOM 18389 C CG . LYS H . 120 ? -53.702 -41.530 38.786 0.00 0 H +ATOM 18405 O OG1 . THR H . 122 ? -52.697 -46.362 38.614 -7.50 0 H +ATOM 18391 C CE . LYS H . 120 ? -53.684 -41.493 41.290 0.00 0 H +ATOM 18808 C CB . ASP H . 178 ? -61.412 -45.623 36.378 0.00 0 H +ATOM 18379 N N . ALA H . 119 ? -57.991 -41.808 34.778 0.00 0 H +ATOM 18817 C CG . LEU H . 179 ? -57.325 -48.551 38.214 0.00 0 H +ATOM 18803 O OG . SER H . 177 ? -60.535 -49.441 39.307 -4.29 0 H +ATOM 18804 N N . ASP H . 178 ? -61.608 -47.880 37.317 -2.19 0 H +ATOM 18802 C CB . SER H . 177 ? -61.917 -49.362 39.617 0.00 0 H +ATOM 18807 O O . ASP H . 178 ? -58.958 -46.626 35.479 -1.07 0 H +ATOM 18383 C CB . ALA H . 119 ? -56.854 -43.962 34.984 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr index 67892396..3201d65d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2035 HEADER 6 - Hydrophobicity Score : 9.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 216.4619 +HEADER 9 - Real volume (approximation) : 215.0714 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif index 14dec134..186b4b46 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 64: 6 - Hydrophobicity Score : 40.6667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 355.8832 +9 - Pocket volume (Monte Carlo) : 356.1707 10 -Pocket volume (convex hull) : 34.5275 11 - Charge Score : 2 12 - Local hydrophobic density Score : 20.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr index 78df43de..570809ff 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1559 HEADER 6 - Hydrophobicity Score : 40.6667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 355.8832 +HEADER 9 - Real volume (approximation) : 356.1707 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 20.0000 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif index f3cb2102..08288e42 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 65: 6 - Hydrophobicity Score : 3.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.1250 -9 - Pocket volume (Monte Carlo) : 256.7487 +9 - Pocket volume (Monte Carlo) : 250.9064 10 -Pocket volume (convex hull) : 16.5500 11 - Charge Score : 0 12 - Local hydrophobic density Score : 14.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16833 N ND2 . ASN E . 142 ? -57.154 -72.090 29.956 -1.09 0 E -ATOM 16669 O OG1 . THR E . 119 ? -59.931 -77.087 29.378 -3.21 0 E -ATOM 18543 O OG1 . THR F . 142 ? -55.557 -75.740 33.919 0.00 0 F -ATOM 16667 O O . THR E . 119 ? -61.217 -75.329 31.637 0.00 0 E -ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F -ATOM 18506 C CB . THR F . 137 ? -58.551 -82.150 32.488 0.00 0 F -ATOM 18527 C CB . MET F . 140 ? -53.267 -81.072 32.099 0.00 0 F -ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F -ATOM 16670 C CG2 . THR E . 119 ? -60.703 -79.320 29.716 0.00 0 E -ATOM 18508 C CG2 . THR F . 137 ? -59.285 -82.675 31.252 0.00 0 F -ATOM 18544 C CG2 . THR F . 142 ? -55.232 -73.484 34.627 0.00 0 F -ATOM 16682 C CB . SER E . 121 ? -59.615 -74.402 35.787 0.00 0 E -ATOM 16831 C CG . ASN E . 142 ? -58.449 -72.180 29.716 0.00 0 E -ATOM 16668 C CB . THR E . 119 ? -60.597 -77.926 30.326 0.00 0 E -ATOM 18507 O OG1 . THR F . 137 ? -59.442 -81.306 33.225 -7.50 0 F -ATOM 18876 C CB . THR F . 187 ? -52.733 -76.465 31.383 0.00 0 F -ATOM 18526 O O . MET F . 140 ? -54.411 -80.818 34.941 -2.14 0 F -ATOM 18528 C CG . MET F . 140 ? -52.758 -81.813 30.867 0.00 0 F -ATOM 18530 C CE . MET F . 140 ? -51.264 -79.854 29.556 0.00 0 F -ATOM 18509 N N . ASN F . 138 ? -56.241 -84.251 32.116 -1.09 0 F -ATOM 18513 C CB . ASN F . 138 ? -55.316 -85.174 30.015 0.00 0 F -ATOM 16830 C CB . ASN E . 142 ? -58.894 -73.212 28.699 0.00 0 E -ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E +ATOM 16833 N ND2 . ASN L . 142 ? -57.154 -72.090 29.956 -1.09 0 L +ATOM 16669 O OG1 . THR L . 119 ? -59.931 -77.087 29.378 -3.21 0 L +ATOM 18543 O OG1 . THR H . 142 ? -55.557 -75.740 33.919 0.00 0 H +ATOM 16667 O O . THR L . 119 ? -61.217 -75.329 31.637 0.00 0 L +ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H +ATOM 18506 C CB . THR H . 137 ? -58.551 -82.150 32.488 0.00 0 H +ATOM 18527 C CB . MET H . 140 ? -53.267 -81.072 32.099 0.00 0 H +ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H +ATOM 16670 C CG2 . THR L . 119 ? -60.703 -79.320 29.716 0.00 0 L +ATOM 18508 C CG2 . THR H . 137 ? -59.285 -82.675 31.252 0.00 0 H +ATOM 18544 C CG2 . THR H . 142 ? -55.232 -73.484 34.627 0.00 0 H +ATOM 16682 C CB . SER L . 121 ? -59.615 -74.402 35.787 0.00 0 L +ATOM 16831 C CG . ASN L . 142 ? -58.449 -72.180 29.716 0.00 0 L +ATOM 16668 C CB . THR L . 119 ? -60.597 -77.926 30.326 0.00 0 L +ATOM 18507 O OG1 . THR H . 137 ? -59.442 -81.306 33.225 -7.50 0 H +ATOM 18876 C CB . THR H . 187 ? -52.733 -76.465 31.383 0.00 0 H +ATOM 18526 O O . MET H . 140 ? -54.411 -80.818 34.941 -2.14 0 H +ATOM 18528 C CG . MET H . 140 ? -52.758 -81.813 30.867 0.00 0 H +ATOM 18530 C CE . MET H . 140 ? -51.264 -79.854 29.556 0.00 0 H +ATOM 18509 N N . ASN H . 138 ? -56.241 -84.251 32.116 -1.09 0 H +ATOM 18513 C CB . ASN H . 138 ? -55.316 -85.174 30.015 0.00 0 H +ATOM 16830 C CB . ASN L . 142 ? -58.894 -73.212 28.699 0.00 0 L +ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr index 2465fe32..ad54714d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2386 HEADER 6 - Hydrophobicity Score : 3.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.1250 -HEADER 9 - Real volume (approximation) : 256.7487 +HEADER 9 - Real volume (approximation) : 250.9064 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif index a06d8f94..812f416f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 66: 6 - Hydrophobicity Score : 16.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 361.1465 +9 - Pocket volume (Monte Carlo) : 360.9319 10 -Pocket volume (convex hull) : 29.2954 11 - Charge Score : 3 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr index dbba8c30..3682328d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1473 HEADER 6 - Hydrophobicity Score : 16.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 361.1465 +HEADER 9 - Real volume (approximation) : 360.9319 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif index d13eac71..ab557a3b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 67: 6 - Hydrophobicity Score : 5.5000 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 4.3571 -9 - Pocket volume (Monte Carlo) : 293.4804 +9 - Pocket volume (Monte Carlo) : 305.5135 10 -Pocket volume (convex hull) : 52.4239 11 - Charge Score : 2 12 - Local hydrophobic density Score : 29.4194 @@ -42,7 +42,7 @@ _atom_site.auth_asym_id ATOM 12935 N N . LEU D . 86 ? -66.381 -37.351 -11.829 -2.19 0 D ATOM 13219 O OE2 . GLU D . 119 ? -60.245 -38.817 -8.267 -6.43 0 D ATOM 12920 O O . GLU D . 84 ? -65.581 -37.534 -8.341 -3.21 0 D -ATOM 18248 C CB . ALA F . 101 ? -63.343 -39.942 -7.538 0.00 0 F +ATOM 18248 C CB . ALA H . 101 ? -63.343 -39.942 -7.538 0.00 0 H ATOM 12939 C CB . LEU D . 86 ? -65.194 -35.511 -12.914 0.00 0 D ATOM 12904 O O . GLY D . 81 ? -64.846 -35.772 -4.866 -3.21 0 D ATOM 12879 C CB . ARG D . 78 ? -60.062 -32.591 -6.791 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr index 55269898..fa4e46a2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1249 HEADER 6 - Hydrophobicity Score : 5.5000 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 4.3571 -HEADER 9 - Real volume (approximation) : 293.4804 +HEADER 9 - Real volume (approximation) : 305.5135 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 29.4194 HEADER 12 - Number of apolar alpha sphere : 31 diff --git a/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif index ccc3cd94..9e001de1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 68: 6 - Hydrophobicity Score : 21.1000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.9000 -9 - Pocket volume (Monte Carlo) : 374.0271 +9 - Pocket volume (Monte Carlo) : 367.3881 10 -Pocket volume (convex hull) : 22.8488 11 - Charge Score : 0 12 - Local hydrophobic density Score : 23.0000 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20395 O O . TRP G . 168 ? 8.013 -32.037 -79.021 -0.81 0 G -ATOM 19940 N NZ . LYS G . 108 ? 10.159 -33.737 -71.763 -2.19 0 G -ATOM 20420 O OD2 . ASP G . 170 ? 7.829 -31.334 -73.354 -1.88 0 G -ATOM 20396 C CB . TRP G . 168 ? 9.197 -34.802 -79.528 0.00 0 G -ATOM 20409 O O . THR G . 169 ? 6.540 -34.304 -76.693 -3.21 0 G -ATOM 20226 C C . LYS G . 147 ? 9.479 -41.862 -75.794 0.00 0 G -ATOM 20478 C CB . TYR G . 178 ? 4.809 -38.953 -76.576 0.00 0 G -ATOM 20202 C CE1 . PHE G . 144 ? 5.953 -41.623 -79.534 0.00 0 G -ATOM 20225 C CA . LYS G . 147 ? 8.225 -41.473 -75.042 0.00 0 G -ATOM 20398 C CD1 . TRP G . 168 ? 10.012 -37.117 -80.381 0.00 0 G -ATOM 20480 C CD1 . TYR G . 178 ? 6.076 -37.826 -74.703 0.00 0 G -ATOM 20204 C CZ . PHE G . 144 ? 5.461 -40.789 -80.524 0.00 0 G -ATOM 20489 O O . SER G . 179 ? 5.563 -36.238 -80.357 -1.07 0 G -ATOM 20232 N NZ . LYS G . 147 ? 10.531 -36.745 -72.654 0.00 0 G -ATOM 20233 N N . ASP G . 148 ? 9.370 -42.836 -76.675 0.00 0 G -ATOM 20247 C CG2 . ILE G . 149 ? 9.236 -41.836 -81.741 0.00 0 G -ATOM 20241 N N . ILE G . 149 ? 10.283 -43.465 -79.333 0.00 0 G -ATOM 20244 O O . ILE G . 149 ? 12.335 -43.078 -81.041 -1.62 0 G -ATOM 20227 O O . LYS G . 147 ? 10.548 -41.297 -75.578 -2.28 0 G -ATOM 20234 C CA . ASP G . 148 ? 10.550 -43.602 -76.966 0.00 0 G -ATOM 20239 O OD1 . ASP G . 148 ? 12.995 -44.244 -76.018 -4.69 0 G -ATOM 20400 N NE1 . TRP G . 168 ? 11.080 -37.644 -81.062 -2.19 0 G -ATOM 20231 C CE . LYS G . 147 ? 10.562 -38.044 -73.395 0.00 0 G -ATOM 20401 C CE2 . TRP G . 168 ? 11.958 -36.677 -81.401 0.00 0 G -ATOM 20399 C CD2 . TRP G . 168 ? 11.418 -35.409 -80.892 0.00 0 G -ATOM 20397 C CG . TRP G . 168 ? 10.137 -35.739 -80.243 0.00 0 G -ATOM 20228 C CB . LYS G . 147 ? 8.579 -40.338 -74.067 0.00 0 G +ATOM 20395 O O . TRP E . 168 ? 8.013 -32.037 -79.021 -0.81 0 E +ATOM 19940 N NZ . LYS E . 108 ? 10.159 -33.737 -71.763 -2.19 0 E +ATOM 20420 O OD2 . ASP E . 170 ? 7.829 -31.334 -73.354 -1.88 0 E +ATOM 20396 C CB . TRP E . 168 ? 9.197 -34.802 -79.528 0.00 0 E +ATOM 20409 O O . THR E . 169 ? 6.540 -34.304 -76.693 -3.21 0 E +ATOM 20226 C C . LYS E . 147 ? 9.479 -41.862 -75.794 0.00 0 E +ATOM 20478 C CB . TYR E . 178 ? 4.809 -38.953 -76.576 0.00 0 E +ATOM 20202 C CE1 . PHE E . 144 ? 5.953 -41.623 -79.534 0.00 0 E +ATOM 20225 C CA . LYS E . 147 ? 8.225 -41.473 -75.042 0.00 0 E +ATOM 20398 C CD1 . TRP E . 168 ? 10.012 -37.117 -80.381 0.00 0 E +ATOM 20480 C CD1 . TYR E . 178 ? 6.076 -37.826 -74.703 0.00 0 E +ATOM 20204 C CZ . PHE E . 144 ? 5.461 -40.789 -80.524 0.00 0 E +ATOM 20489 O O . SER E . 179 ? 5.563 -36.238 -80.357 -1.07 0 E +ATOM 20232 N NZ . LYS E . 147 ? 10.531 -36.745 -72.654 0.00 0 E +ATOM 20233 N N . ASP E . 148 ? 9.370 -42.836 -76.675 0.00 0 E +ATOM 20247 C CG2 . ILE E . 149 ? 9.236 -41.836 -81.741 0.00 0 E +ATOM 20241 N N . ILE E . 149 ? 10.283 -43.465 -79.333 0.00 0 E +ATOM 20244 O O . ILE E . 149 ? 12.335 -43.078 -81.041 -1.62 0 E +ATOM 20227 O O . LYS E . 147 ? 10.548 -41.297 -75.578 -2.28 0 E +ATOM 20234 C CA . ASP E . 148 ? 10.550 -43.602 -76.966 0.00 0 E +ATOM 20239 O OD1 . ASP E . 148 ? 12.995 -44.244 -76.018 -4.69 0 E +ATOM 20400 N NE1 . TRP E . 168 ? 11.080 -37.644 -81.062 -2.19 0 E +ATOM 20231 C CE . LYS E . 147 ? 10.562 -38.044 -73.395 0.00 0 E +ATOM 20401 C CE2 . TRP E . 168 ? 11.958 -36.677 -81.401 0.00 0 E +ATOM 20399 C CD2 . TRP E . 168 ? 11.418 -35.409 -80.892 0.00 0 E +ATOM 20397 C CG . TRP E . 168 ? 10.137 -35.739 -80.243 0.00 0 E +ATOM 20228 C CB . LYS E . 147 ? 8.579 -40.338 -74.067 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr index d8ab42d3..386661c0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1793 HEADER 6 - Hydrophobicity Score : 21.1000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.9000 -HEADER 9 - Real volume (approximation) : 374.0271 +HEADER 9 - Real volume (approximation) : 367.3881 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 23.0000 HEADER 12 - Number of apolar alpha sphere : 24 diff --git a/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif index c74212d0..5732cbce 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 69: 6 - Hydrophobicity Score : 14.3333 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.2222 -9 - Pocket volume (Monte Carlo) : 358.3294 +9 - Pocket volume (Monte Carlo) : 362.6789 10 -Pocket volume (convex hull) : 54.8326 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.1053 diff --git a/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr index 13a7b623..71d119d9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4775 HEADER 6 - Hydrophobicity Score : 14.3333 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.2222 -HEADER 9 - Real volume (approximation) : 358.3294 +HEADER 9 - Real volume (approximation) : 362.6789 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.1053 HEADER 12 - Number of apolar alpha sphere : 19 diff --git a/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif index 94af202d..a975c50a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 6: 6 - Hydrophobicity Score : 19.7143 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5714 -9 - Pocket volume (Monte Carlo) : 216.9541 +9 - Pocket volume (Monte Carlo) : 216.9542 10 -Pocket volume (convex hull) : 4.4594 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr index 685da283..029012b0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3225 HEADER 6 - Hydrophobicity Score : 19.7143 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5714 -HEADER 9 - Real volume (approximation) : 216.9541 +HEADER 9 - Real volume (approximation) : 216.9542 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif index 21e3cffc..a6f0b2b5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 70: 6 - Hydrophobicity Score : 10.7333 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 4.1333 -9 - Pocket volume (Monte Carlo) : 563.9008 +9 - Pocket volume (Monte Carlo) : 570.6084 10 -Pocket volume (convex hull) : 153.0861 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.6923 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22492 O OD1 . ASN I . 4 ? -34.368 -69.526 -36.102 0.00 0 I -ATOM 22466 O O . ARG I . 1 ? -33.208 -67.539 -37.821 -1.07 0 I -ATOM 22463 N N . ARG I . 1 ? -30.786 -67.319 -36.521 -0.84 0 I -ATOM 22493 N ND2 . ASN I . 4 ? -34.590 -71.735 -36.455 0.00 0 I -ATOM 22467 C CB . ARG I . 1 ? -30.108 -67.232 -38.917 0.00 0 I +ATOM 22492 O OD1 . ASN G . 4 ? -34.368 -69.526 -36.102 0.00 0 G +ATOM 22466 O O . ARG G . 1 ? -33.208 -67.539 -37.821 -1.07 0 G +ATOM 22463 N N . ARG G . 1 ? -30.786 -67.319 -36.521 -0.84 0 G +ATOM 22493 N ND2 . ASN G . 4 ? -34.590 -71.735 -36.455 0.00 0 G +ATOM 22467 C CB . ARG G . 1 ? -30.108 -67.232 -38.917 0.00 0 G ATOM 13342 C CE2 . TYR D . 133 ? -40.714 -72.355 -34.259 0.00 0 D ATOM 13800 O OE1 . GLN D . 191 ? -41.488 -75.287 -37.207 -2.14 0 D -ATOM 22490 C CB . ASN I . 4 ? -36.595 -70.375 -36.383 0.00 0 I +ATOM 22490 C CB . ASN G . 4 ? -36.595 -70.375 -36.383 0.00 0 G ATOM 13801 N NE2 . GLN D . 191 ? -40.293 -75.854 -35.392 -1.26 0 D -ATOM 22488 C C . ASN I . 4 ? -36.574 -69.203 -34.130 0.00 0 I +ATOM 22488 C C . ASN G . 4 ? -36.574 -69.203 -34.130 0.00 0 G ATOM 9109 C CH2 . TRP C . 157 ? -34.574 -70.826 -43.808 0.00 0 C -ATOM 22491 C CG . ASN I . 4 ? -35.084 -70.509 -36.302 0.00 0 I +ATOM 22491 C CG . ASN G . 4 ? -35.084 -70.509 -36.302 0.00 0 G ATOM 9319 C CE1 . PHE C . 187 ? -32.615 -67.166 -42.749 0.00 0 C -ATOM 22475 C CA . GLY I . 2 ? -34.232 -65.666 -39.619 0.00 0 I +ATOM 22475 C CA . GLY G . 2 ? -34.232 -65.666 -39.619 0.00 0 G ATOM 14061 O O . LEU D . 225 ? -37.021 -65.525 -42.366 0.00 0 D ATOM 13777 C CG2 . THR D . 188 ? -38.754 -75.924 -39.365 0.00 0 D ATOM 13766 C CA . CYS D . 187 ? -42.904 -73.559 -40.337 0.00 0 D ATOM 13340 C CD2 . TYR D . 133 ? -40.933 -71.139 -34.898 0.00 0 D ATOM 13770 S SG . CYS D . 187 ? -44.087 -71.885 -38.404 0.00 0 D ATOM 9321 C CZ . PHE C . 187 ? -31.794 -68.246 -42.477 0.00 0 C -ATOM 22478 N N . ASP I . 3 ? -36.429 -66.118 -38.719 0.00 0 I +ATOM 22478 N N . ASP G . 3 ? -36.429 -66.118 -38.719 0.00 0 G ATOM 13337 C CB . TYR D . 133 ? -42.469 -69.429 -35.986 0.00 0 D ATOM 13338 C CG . TYR D . 133 ? -42.223 -70.762 -35.307 0.00 0 D ATOM 9108 C CZ3 . TRP C . 157 ? -33.221 -71.159 -43.965 0.00 0 C @@ -67,11 +67,11 @@ ATOM 14053 O O . ASN D . 224 ? -40.428 -67.406 -41.759 -0.40 0 ATOM 14047 C CA . GLY D . 223 ? -44.324 -67.899 -39.320 0.00 0 D ATOM 14064 C CD1 . LEU D . 225 ? -37.154 -67.965 -45.147 0.00 0 D ATOM 9107 C CZ2 . TRP C . 157 ? -35.465 -70.815 -44.892 0.00 0 C -ATOM 22468 C CG . ARG I . 1 ? -28.707 -67.624 -38.478 0.00 0 I +ATOM 22468 C CG . ARG G . 1 ? -28.707 -67.624 -38.478 0.00 0 G ATOM 13761 O O . PRO D . 186 ? -41.934 -72.016 -42.444 -0.14 0 D ATOM 13728 C CD . LYS D . 182 ? -41.542 -73.397 -45.568 0.00 0 D ATOM 13730 N NZ . LYS D . 182 ? -40.335 -74.620 -43.753 -2.77 0 D -ATOM 22481 O O . ASP I . 3 ? -38.807 -68.120 -37.503 0.00 0 I +ATOM 22481 O O . ASP G . 3 ? -38.807 -68.120 -37.503 0.00 0 G ATOM 13694 C CB . SER D . 177 ? -40.952 -69.548 -47.963 0.00 0 D ATOM 13762 C CB . PRO D . 186 ? -44.364 -70.159 -42.988 0.00 0 D ATOM 14052 C C . ASN D . 224 ? -40.993 -66.499 -42.378 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr index c99e6d37..10a1558a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2446 HEADER 6 - Hydrophobicity Score : 10.7333 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 4.1333 -HEADER 9 - Real volume (approximation) : 563.9008 +HEADER 9 - Real volume (approximation) : 570.6084 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.6923 HEADER 12 - Number of apolar alpha sphere : 26 diff --git a/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif index f5da37af..5a9d5a74 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 71: 6 - Hydrophobicity Score : 20.1250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.8750 -9 - Pocket volume (Monte Carlo) : 316.6049 +9 - Pocket volume (Monte Carlo) : 319.5040 10 -Pocket volume (convex hull) : 18.7320 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr index 8dbab3fb..1f61a65e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3525 HEADER 6 - Hydrophobicity Score : 20.1250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.8750 -HEADER 9 - Real volume (approximation) : 316.6049 +HEADER 9 - Real volume (approximation) : 319.5040 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif index b81749e4..59171af4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 72: 6 - Hydrophobicity Score : 16.1538 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.6923 -9 - Pocket volume (Monte Carlo) : 629.7141 +9 - Pocket volume (Monte Carlo) : 639.9168 10 -Pocket volume (convex hull) : 115.6833 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.2222 diff --git a/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr index aae739ff..eb9ecd49 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1628 HEADER 6 - Hydrophobicity Score : 16.1538 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.6923 -HEADER 9 - Real volume (approximation) : 629.7141 +HEADER 9 - Real volume (approximation) : 639.9168 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.2222 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif index aa599c09..f9714d17 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 73: 6 - Hydrophobicity Score : 18.7000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.9000 -9 - Pocket volume (Monte Carlo) : 351.5015 +9 - Pocket volume (Monte Carlo) : 360.9799 10 -Pocket volume (convex hull) : 40.4824 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.7778 diff --git a/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr index eadf2dd1..e6aee9e5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4279 HEADER 6 - Hydrophobicity Score : 18.7000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.9000 -HEADER 9 - Real volume (approximation) : 351.5015 +HEADER 9 - Real volume (approximation) : 360.9799 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.7778 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif index 66d2b243..e5ac9621 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 74: 6 - Hydrophobicity Score : 24.8182 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 391.5958 +9 - Pocket volume (Monte Carlo) : 389.2384 10 -Pocket volume (convex hull) : 24.2860 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17779 N NH2 . ARG F . 40 ? -69.877 -45.036 18.475 -0.59 0 F -ATOM 17794 O O . HIS F . 43 ? -68.999 -49.178 14.502 -4.29 0 F -ATOM 17821 O OE2 . GLU F . 46 ? -68.482 -43.499 14.695 -3.21 0 F -ATOM 17795 C CB . HIS F . 43 ? -69.350 -48.706 17.171 0.00 0 F -ATOM 17797 N ND1 . HIS F . 43 ? -71.525 -48.314 18.352 -2.35 0 F -ATOM 17799 C CE1 . HIS F . 43 ? -72.012 -48.193 19.603 0.00 0 F -ATOM 17961 N NZ . LYS F . 63 ? -72.846 -40.630 16.637 0.00 0 F -ATOM 16534 O O . PHE E . 101 ? -69.382 -43.233 5.634 -3.21 0 E -ATOM 16547 O OG1 . THR E . 102 ? -72.288 -44.078 5.640 -3.62 0 E -ATOM 17818 C CG . GLU F . 46 ? -68.430 -43.341 12.291 0.00 0 F -ATOM 17943 N ND2 . ASN F . 61 ? -69.908 -39.523 10.125 -6.98 0 F -ATOM 16548 C CG2 . THR E . 102 ? -72.594 -46.292 6.576 0.00 0 E -ATOM 16543 C CA . THR E . 102 ? -70.551 -45.668 5.226 0.00 0 E -ATOM 17808 O O . LEU F . 45 ? -68.033 -47.386 10.548 0.00 0 F -ATOM 16549 N N . PHE E . 103 ? -69.551 -47.655 6.149 -1.09 0 E -ATOM 17820 O OE1 . GLU F . 46 ? -70.207 -42.586 13.681 0.00 0 F -ATOM 17819 C CD . GLU F . 46 ? -69.082 -43.127 13.653 0.00 0 F -ATOM 16528 C CB . PRO E . 100 ? -71.255 -39.563 5.922 0.00 0 E -ATOM 17822 N N . TRP F . 47 ? -66.598 -43.448 9.198 -1.09 0 F -ATOM 17814 C CA . GLU F . 46 ? -66.862 -44.937 11.056 0.00 0 F -ATOM 16529 C CG . PRO E . 100 ? -72.721 -39.823 6.077 0.00 0 E +ATOM 17779 N NH2 . ARG H . 40 ? -69.877 -45.036 18.475 -0.59 0 H +ATOM 17794 O O . HIS H . 43 ? -68.999 -49.178 14.502 -4.29 0 H +ATOM 17821 O OE2 . GLU H . 46 ? -68.482 -43.499 14.695 -3.21 0 H +ATOM 17795 C CB . HIS H . 43 ? -69.350 -48.706 17.171 0.00 0 H +ATOM 17797 N ND1 . HIS H . 43 ? -71.525 -48.314 18.352 -2.35 0 H +ATOM 17799 C CE1 . HIS H . 43 ? -72.012 -48.193 19.603 0.00 0 H +ATOM 17961 N NZ . LYS H . 63 ? -72.846 -40.630 16.637 0.00 0 H +ATOM 16534 O O . PHE L . 101 ? -69.382 -43.233 5.634 -3.21 0 L +ATOM 16547 O OG1 . THR L . 102 ? -72.288 -44.078 5.640 -3.62 0 L +ATOM 17818 C CG . GLU H . 46 ? -68.430 -43.341 12.291 0.00 0 H +ATOM 17943 N ND2 . ASN H . 61 ? -69.908 -39.523 10.125 -6.98 0 H +ATOM 16548 C CG2 . THR L . 102 ? -72.594 -46.292 6.576 0.00 0 L +ATOM 16543 C CA . THR L . 102 ? -70.551 -45.668 5.226 0.00 0 L +ATOM 17808 O O . LEU H . 45 ? -68.033 -47.386 10.548 0.00 0 H +ATOM 16549 N N . PHE L . 103 ? -69.551 -47.655 6.149 -1.09 0 L +ATOM 17820 O OE1 . GLU H . 46 ? -70.207 -42.586 13.681 0.00 0 H +ATOM 17819 C CD . GLU H . 46 ? -69.082 -43.127 13.653 0.00 0 H +ATOM 16528 C CB . PRO L . 100 ? -71.255 -39.563 5.922 0.00 0 L +ATOM 17822 N N . TRP H . 47 ? -66.598 -43.448 9.198 -1.09 0 H +ATOM 17814 C CA . GLU H . 46 ? -66.862 -44.937 11.056 0.00 0 H +ATOM 16529 C CG . PRO L . 100 ? -72.721 -39.823 6.077 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr index df3bcd47..7dca4471 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1551 HEADER 6 - Hydrophobicity Score : 24.8182 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 391.5958 +HEADER 9 - Real volume (approximation) : 389.2384 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif index 7428310c..4ae45593 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 75: 6 - Hydrophobicity Score : 27.7778 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 231.1840 +9 - Pocket volume (Monte Carlo) : 239.9470 10 -Pocket volume (convex hull) : 11.9399 11 - Charge Score : -1 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr index 93b1d4ca..3b867708 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2456 HEADER 6 - Hydrophobicity Score : 27.7778 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 231.1840 +HEADER 9 - Real volume (approximation) : 239.9470 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif index 34a61909..95af89c7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 76: 6 - Hydrophobicity Score : -4.8333 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 486.6864 +9 - Pocket volume (Monte Carlo) : 493.0104 10 -Pocket volume (convex hull) : 82.1296 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.2500 @@ -60,13 +60,13 @@ ATOM 12949 C CD . LYS D . 87 ? -71.458 -36.964 -16.843 0.00 0 ATOM 12951 N NZ . LYS D . 87 ? -73.102 -38.852 -16.824 -2.77 0 D ATOM 12966 O OE1 . GLU D . 89 ? -69.796 -36.330 -20.587 -0.81 0 D ATOM 12947 C CB . LYS D . 87 ? -69.022 -36.405 -17.040 0.00 0 D -ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E +ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L ATOM 12950 C CE . LYS D . 87 ? -72.328 -37.885 -15.996 0.00 0 D ATOM 12944 C CA . LYS D . 87 ? -67.690 -36.956 -16.510 0.00 0 D ATOM 12948 C CG . LYS D . 87 ? -70.202 -36.554 -16.090 0.00 0 D ATOM 12929 O O . LYS D . 85 ? -68.264 -38.501 -12.294 -2.14 0 D ATOM 12958 C CD . PRO D . 88 ? -66.255 -38.588 -18.378 0.00 0 D -ATOM 15992 C CA . ASN E . 33 ? -70.959 -43.807 -15.411 0.00 0 E +ATOM 15992 C CA . ASN L . 33 ? -70.959 -43.807 -15.411 0.00 0 L ATOM 12938 O O . LEU D . 86 ? -65.689 -37.906 -14.766 -2.55 0 D -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr index 143de057..4187e744 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1830 HEADER 6 - Hydrophobicity Score : -4.8333 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 486.6864 +HEADER 9 - Real volume (approximation) : 493.0104 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.2500 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif index 716dac54..44c83e46 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 77: 6 - Hydrophobicity Score : 3.8182 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5455 -9 - Pocket volume (Monte Carlo) : 377.3846 +9 - Pocket volume (Monte Carlo) : 376.6848 10 -Pocket volume (convex hull) : 34.4487 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.8261 @@ -39,33 +39,33 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22277 C CH2 . TRP H . 193 ? -8.976 -35.322 -97.474 0.00 0 H -ATOM 22446 C CA . PRO H . 217 ? -8.771 -34.504-101.180 0.00 0 H -ATOM 22452 N N . ARG H . 218 ? -6.741 -35.391-102.187 -2.61 0 H -ATOM 22449 C CB . PRO H . 217 ? -9.996 -35.336-101.553 0.00 0 H -ATOM 22274 C CE3 . TRP H . 193 ? -10.590 -36.286 -95.899 0.00 0 H -ATOM 21889 C CG2 . VAL H . 141 ? -8.424 -39.593 -93.200 0.00 0 H -ATOM 21888 C CG1 . VAL H . 141 ? -10.104 -38.125 -92.064 0.00 0 H -ATOM 21887 C CB . VAL H . 141 ? -9.460 -39.505 -92.088 0.00 0 H -ATOM 22267 O O . TRP H . 193 ? -14.435 -37.540 -95.509 -1.48 0 H -ATOM 21839 C CB . ALA H . 134 ? -9.416 -43.290 -98.520 0.00 0 H -ATOM 22276 C CZ3 . TRP H . 193 ? -9.510 -36.424 -96.782 0.00 0 H -ATOM 21836 C CA . ALA H . 134 ? -8.044 -43.118 -97.881 0.00 0 H -ATOM 21828 O O . GLY H . 132 ? -3.465 -41.209-101.776 -0.95 0 H -ATOM 22453 C CA . ARG H . 218 ? -5.561 -35.547-103.073 0.00 0 H -ATOM 22457 C CG . ARG H . 218 ? -6.654 -36.214-105.270 0.00 0 H -ATOM 22284 C CD . PRO H . 194 ? -14.635 -36.636 -98.140 0.00 0 H -ATOM 22450 C CG . PRO H . 217 ? -11.080 -34.769-100.701 0.00 0 H -ATOM 22283 C CG . PRO H . 194 ? -14.418 -35.650 -99.256 0.00 0 H -ATOM 21830 C CA . SER H . 133 ? -4.715 -42.750 -99.750 0.00 0 H -ATOM 21831 C C . SER H . 133 ? -5.776 -42.587 -98.656 0.00 0 H -ATOM 21835 N N . ALA H . 134 ? -6.991 -43.088 -98.906 -0.84 0 H -ATOM 21821 O O . PRO H . 131 ? -4.138 -38.226 -99.670 -0.40 0 H -ATOM 22248 O O . SER H . 190 ? -15.382 -39.321 -93.353 -1.21 0 H -ATOM 22246 C CA . SER H . 190 ? -14.329 -40.462 -91.520 0.00 0 H -ATOM 22249 C CB . SER H . 190 ? -14.312 -41.952 -91.880 0.00 0 H -ATOM 21853 N NE2 . GLN H . 136 ? -11.464 -44.444 -94.210 -1.26 0 H -ATOM 21823 C CG . PRO H . 131 ? -5.965 -38.366 -96.900 0.00 0 H -ATOM 21824 C CD . PRO H . 131 ? -5.739 -36.887 -97.052 0.00 0 H -ATOM 21852 O OE1 . GLN H . 136 ? -9.420 -43.507 -94.217 -2.14 0 H +ATOM 22277 C CH2 . TRP F . 193 ? -8.976 -35.322 -97.474 0.00 0 F +ATOM 22446 C CA . PRO F . 217 ? -8.771 -34.504-101.180 0.00 0 F +ATOM 22452 N N . ARG F . 218 ? -6.741 -35.391-102.187 -2.61 0 F +ATOM 22449 C CB . PRO F . 217 ? -9.996 -35.336-101.553 0.00 0 F +ATOM 22274 C CE3 . TRP F . 193 ? -10.590 -36.286 -95.899 0.00 0 F +ATOM 21889 C CG2 . VAL F . 141 ? -8.424 -39.593 -93.200 0.00 0 F +ATOM 21888 C CG1 . VAL F . 141 ? -10.104 -38.125 -92.064 0.00 0 F +ATOM 21887 C CB . VAL F . 141 ? -9.460 -39.505 -92.088 0.00 0 F +ATOM 22267 O O . TRP F . 193 ? -14.435 -37.540 -95.509 -1.48 0 F +ATOM 21839 C CB . ALA F . 134 ? -9.416 -43.290 -98.520 0.00 0 F +ATOM 22276 C CZ3 . TRP F . 193 ? -9.510 -36.424 -96.782 0.00 0 F +ATOM 21836 C CA . ALA F . 134 ? -8.044 -43.118 -97.881 0.00 0 F +ATOM 21828 O O . GLY F . 132 ? -3.465 -41.209-101.776 -0.95 0 F +ATOM 22453 C CA . ARG F . 218 ? -5.561 -35.547-103.073 0.00 0 F +ATOM 22457 C CG . ARG F . 218 ? -6.654 -36.214-105.270 0.00 0 F +ATOM 22284 C CD . PRO F . 194 ? -14.635 -36.636 -98.140 0.00 0 F +ATOM 22450 C CG . PRO F . 217 ? -11.080 -34.769-100.701 0.00 0 F +ATOM 22283 C CG . PRO F . 194 ? -14.418 -35.650 -99.256 0.00 0 F +ATOM 21830 C CA . SER F . 133 ? -4.715 -42.750 -99.750 0.00 0 F +ATOM 21831 C C . SER F . 133 ? -5.776 -42.587 -98.656 0.00 0 F +ATOM 21835 N N . ALA F . 134 ? -6.991 -43.088 -98.906 -0.84 0 F +ATOM 21821 O O . PRO F . 131 ? -4.138 -38.226 -99.670 -0.40 0 F +ATOM 22248 O O . SER F . 190 ? -15.382 -39.321 -93.353 -1.21 0 F +ATOM 22246 C CA . SER F . 190 ? -14.329 -40.462 -91.520 0.00 0 F +ATOM 22249 C CB . SER F . 190 ? -14.312 -41.952 -91.880 0.00 0 F +ATOM 21853 N NE2 . GLN F . 136 ? -11.464 -44.444 -94.210 -1.26 0 F +ATOM 21823 C CG . PRO F . 131 ? -5.965 -38.366 -96.900 0.00 0 F +ATOM 21824 C CD . PRO F . 131 ? -5.739 -36.887 -97.052 0.00 0 F +ATOM 21852 O OE1 . GLN F . 136 ? -9.420 -43.507 -94.217 -2.14 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr index 5f5e3ba6..c9f6440b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3682 HEADER 6 - Hydrophobicity Score : 3.8182 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5455 -HEADER 9 - Real volume (approximation) : 377.3846 +HEADER 9 - Real volume (approximation) : 376.6848 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.8261 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif index c36d17b2..a0b01a32 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 78: 6 - Hydrophobicity Score : 2.8000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2000 -9 - Pocket volume (Monte Carlo) : 262.0369 +9 - Pocket volume (Monte Carlo) : 254.2159 10 -Pocket volume (convex hull) : 11.3617 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr index 06c03551..fcf56733 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0986 HEADER 6 - Hydrophobicity Score : 2.8000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2000 -HEADER 9 - Real volume (approximation) : 262.0369 +HEADER 9 - Real volume (approximation) : 254.2159 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif index a979eafb..d6495d64 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 79: 6 - Hydrophobicity Score : 26.9000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 328.4337 +9 - Pocket volume (Monte Carlo) : 330.7447 10 -Pocket volume (convex hull) : 21.2571 11 - Charge Score : 2 12 - Local hydrophobic density Score : 11.2308 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18398 O OG1 . THR F . 121 ? -49.006 -42.783 34.636 0.00 0 F -ATOM 18399 C CG2 . THR F . 121 ? -48.063 -44.999 34.870 0.00 0 F -ATOM 19016 C CB . ALA F . 206 ? -46.873 -47.283 31.231 0.00 0 F -ATOM 19015 O O . ALA F . 206 ? -44.718 -45.864 33.181 0.00 0 F -ATOM 18619 C CG . PRO F . 152 ? -50.644 -46.471 30.067 0.00 0 F -ATOM 17543 C CD2 . LEU F . 11 ? -51.187 -43.160 26.981 0.00 0 F -ATOM 18620 C CD . PRO F . 152 ? -50.289 -46.776 31.507 0.00 0 F -ATOM 17541 C CG . LEU F . 11 ? -52.391 -43.145 27.929 0.00 0 F -ATOM 18611 C CE1 . PHE F . 151 ? -54.466 -44.328 31.877 0.00 0 F -ATOM 18609 C CD1 . PHE F . 151 ? -53.877 -45.151 32.833 0.00 0 F -ATOM 18370 O O . SER F . 117 ? -58.570 -39.832 32.003 -1.07 0 F -ATOM 17539 O O . LEU F . 11 ? -53.656 -39.045 28.286 -2.28 0 F -ATOM 17538 C C . LEU F . 11 ? -54.424 -39.757 27.644 0.00 0 F -ATOM 18382 O O . ALA F . 119 ? -55.380 -40.896 34.833 -4.29 0 F -ATOM 17540 C CB . LEU F . 11 ? -52.999 -41.737 28.138 0.00 0 F -ATOM 18613 C CZ . PHE F . 151 ? -55.732 -44.619 31.390 0.00 0 F -ATOM 17547 O O . MET F . 12 ? -57.831 -39.120 29.053 -1.07 0 F -ATOM 17559 C CE . LYS F . 13 ? -54.476 -37.033 33.213 0.00 0 F -ATOM 17560 N NZ . LYS F . 13 ? -54.003 -38.082 34.169 0.00 0 F -ATOM 18385 C CA . LYS F . 120 ? -53.294 -42.104 36.319 0.00 0 F -ATOM 18393 N N . THR F . 121 ? -51.180 -43.239 36.019 -1.09 0 F +ATOM 18398 O OG1 . THR H . 121 ? -49.006 -42.783 34.636 0.00 0 H +ATOM 18399 C CG2 . THR H . 121 ? -48.063 -44.999 34.870 0.00 0 H +ATOM 19016 C CB . ALA H . 206 ? -46.873 -47.283 31.231 0.00 0 H +ATOM 19015 O O . ALA H . 206 ? -44.718 -45.864 33.181 0.00 0 H +ATOM 18619 C CG . PRO H . 152 ? -50.644 -46.471 30.067 0.00 0 H +ATOM 17543 C CD2 . LEU H . 11 ? -51.187 -43.160 26.981 0.00 0 H +ATOM 18620 C CD . PRO H . 152 ? -50.289 -46.776 31.507 0.00 0 H +ATOM 17541 C CG . LEU H . 11 ? -52.391 -43.145 27.929 0.00 0 H +ATOM 18611 C CE1 . PHE H . 151 ? -54.466 -44.328 31.877 0.00 0 H +ATOM 18609 C CD1 . PHE H . 151 ? -53.877 -45.151 32.833 0.00 0 H +ATOM 18370 O O . SER H . 117 ? -58.570 -39.832 32.003 -1.07 0 H +ATOM 17539 O O . LEU H . 11 ? -53.656 -39.045 28.286 -2.28 0 H +ATOM 17538 C C . LEU H . 11 ? -54.424 -39.757 27.644 0.00 0 H +ATOM 18382 O O . ALA H . 119 ? -55.380 -40.896 34.833 -4.29 0 H +ATOM 17540 C CB . LEU H . 11 ? -52.999 -41.737 28.138 0.00 0 H +ATOM 18613 C CZ . PHE H . 151 ? -55.732 -44.619 31.390 0.00 0 H +ATOM 17547 O O . MET H . 12 ? -57.831 -39.120 29.053 -1.07 0 H +ATOM 17559 C CE . LYS H . 13 ? -54.476 -37.033 33.213 0.00 0 H +ATOM 17560 N NZ . LYS H . 13 ? -54.003 -38.082 34.169 0.00 0 H +ATOM 18385 C CA . LYS H . 120 ? -53.294 -42.104 36.319 0.00 0 H +ATOM 18393 N N . THR H . 121 ? -51.180 -43.239 36.019 -1.09 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr index 026bd2cf..93032401 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1507 HEADER 6 - Hydrophobicity Score : 26.9000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 328.4337 +HEADER 9 - Real volume (approximation) : 330.7447 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 11.2308 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif index ca72ec02..3182fce2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 7: 6 - Hydrophobicity Score : 19.8750 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 373.5939 +9 - Pocket volume (Monte Carlo) : 375.0520 10 -Pocket volume (convex hull) : 34.3669 11 - Charge Score : 0 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr index 52a0efee..2df0a870 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1184 HEADER 6 - Hydrophobicity Score : 19.8750 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 373.5939 +HEADER 9 - Real volume (approximation) : 375.0520 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif index 5c797d21..a42330f2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 80: 6 - Hydrophobicity Score : 5.7778 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 2.1111 -9 - Pocket volume (Monte Carlo) : 272.3270 +9 - Pocket volume (Monte Carlo) : 272.5262 10 -Pocket volume (convex hull) : 7.1779 11 - Charge Score : 0 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr index 411c81e5..ebfd9b50 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2899 HEADER 6 - Hydrophobicity Score : 5.7778 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 2.1111 -HEADER 9 - Real volume (approximation) : 272.3270 +HEADER 9 - Real volume (approximation) : 272.5262 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif index 7b0d1f3f..24b688de 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 81: 6 - Hydrophobicity Score : -0.7778 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 195.9388 +9 - Pocket volume (Monte Carlo) : 190.8946 10 -Pocket volume (convex hull) : 10.7858 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19363 N N . THR G . 36 ? 23.449 -27.453 -44.652 0.00 0 G -ATOM 19368 O OG1 . THR G . 36 ? 24.096 -30.227 -45.119 0.00 0 G -ATOM 19354 O O . GLY G . 34 ? 23.591 -28.226 -40.942 0.00 0 G -ATOM 19552 C CE . MET G . 56 ? 21.986 -32.247 -45.406 0.00 0 G -ATOM 19549 C CB . MET G . 56 ? 19.847 -30.360 -47.049 0.00 0 G -ATOM 19537 O O . ARG G . 55 ? 18.172 -27.990 -45.725 -0.40 0 G -ATOM 19558 O OG . SER G . 57 ? 16.213 -30.032 -43.758 0.00 0 G -ATOM 19551 S SD . MET G . 56 ? 20.723 -32.937 -46.465 0.00 0 G -ATOM 19557 C CB . SER G . 57 ? 15.895 -31.070 -44.669 0.00 0 G +ATOM 19363 N N . THR E . 36 ? 23.449 -27.453 -44.652 0.00 0 E +ATOM 19368 O OG1 . THR E . 36 ? 24.096 -30.227 -45.119 0.00 0 E +ATOM 19354 O O . GLY E . 34 ? 23.591 -28.226 -40.942 0.00 0 E +ATOM 19552 C CE . MET E . 56 ? 21.986 -32.247 -45.406 0.00 0 E +ATOM 19549 C CB . MET E . 56 ? 19.847 -30.360 -47.049 0.00 0 E +ATOM 19537 O O . ARG E . 55 ? 18.172 -27.990 -45.725 -0.40 0 E +ATOM 19558 O OG . SER E . 57 ? 16.213 -30.032 -43.758 0.00 0 E +ATOM 19551 S SD . MET E . 56 ? 20.723 -32.937 -46.465 0.00 0 E +ATOM 19557 C CB . SER E . 57 ? 15.895 -31.070 -44.669 0.00 0 E ATOM 5669 C CZ . ARG B . 154 ? 15.551 -26.812 -39.046 0.00 0 B ATOM 5671 N NH2 . ARG B . 154 ? 16.279 -27.406 -38.116 -1.26 0 B ATOM 5670 N NH1 . ARG B . 154 ? 14.812 -27.529 -39.879 0.00 0 B -ATOM 19361 O OD1 . ASN G . 35 ? 21.205 -24.363 -41.611 -3.35 0 G -ATOM 19566 N ND2 . ASN G . 58 ? 16.065 -26.459 -43.645 -1.51 0 G +ATOM 19361 O OD1 . ASN E . 35 ? 21.205 -24.363 -41.611 -3.35 0 E +ATOM 19566 N ND2 . ASN E . 58 ? 16.065 -26.459 -43.645 -1.51 0 E ATOM 5668 N NE . ARG B . 154 ? 15.560 -25.494 -39.134 -2.19 0 B ATOM 5701 O O . SER B . 158 ? 19.998 -22.439 -38.892 -2.95 0 B -ATOM 19356 C CA . ASN G . 35 ? 23.514 -26.055 -42.685 0.00 0 G +ATOM 19356 C CA . ASN E . 35 ? 23.514 -26.055 -42.685 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr index 7dbb2a2f..a480b302 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1689 HEADER 6 - Hydrophobicity Score : -0.7778 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 195.9388 +HEADER 9 - Real volume (approximation) : 190.8946 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif index b7373125..237625f9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 82: 6 - Hydrophobicity Score : 13.2727 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.0909 -9 - Pocket volume (Monte Carlo) : 267.4453 +9 - Pocket volume (Monte Carlo) : 271.3311 10 -Pocket volume (convex hull) : 12.0452 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.6667 diff --git a/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr index 447eb678..fa810334 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1689 HEADER 6 - Hydrophobicity Score : 13.2727 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 267.4453 +HEADER 9 - Real volume (approximation) : 271.3311 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.6667 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif index 104d39ff..4238c000 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 83: 6 - Hydrophobicity Score : 21.0000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6250 -9 - Pocket volume (Monte Carlo) : 294.1161 +9 - Pocket volume (Monte Carlo) : 289.2773 10 -Pocket volume (convex hull) : 8.1956 11 - Charge Score : -1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr index 14b6db2b..9148f940 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4123 HEADER 6 - Hydrophobicity Score : 21.0000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6250 -HEADER 9 - Real volume (approximation) : 294.1161 +HEADER 9 - Real volume (approximation) : 289.2773 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif index 2dd20735..b19d42a5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 84: 6 - Hydrophobicity Score : 32.1176 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5294 -9 - Pocket volume (Monte Carlo) : 692.2043 +9 - Pocket volume (Monte Carlo) : 688.9865 10 -Pocket volume (convex hull) : 174.7238 11 - Charge Score : 1 12 - Local hydrophobic density Score : 10.7143 @@ -39,45 +39,45 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19583 O O . SER G . 61 ? 5.315 -22.092 -50.779 0.00 0 G -ATOM 19588 C C . GLY G . 62 ? 3.258 -24.768 -51.014 0.00 0 G -ATOM 19587 C CA . GLY G . 62 ? 2.894 -23.413 -50.443 0.00 0 G -ATOM 19589 O O . GLY G . 62 ? 2.449 -25.379 -51.701 0.00 0 G -ATOM 19494 C CD . ARG G . 50 ? 5.733 -22.194 -58.831 0.00 0 G -ATOM 19596 C CG2 . VAL G . 63 ? 7.020 -25.647 -52.257 0.00 0 G -ATOM 19591 C CA . VAL G . 63 ? 4.926 -26.560 -51.165 0.00 0 G -ATOM 19454 N NH2 . ARG G . 44 ? 3.745 -27.176 -58.529 0.00 0 G -ATOM 19603 C CD . PRO G . 64 ? 3.055 -28.556 -52.157 0.00 0 G -ATOM 19497 N NH1 . ARG G . 50 ? 3.306 -22.520 -60.310 -1.93 0 G -ATOM 19453 N NH1 . ARG G . 44 ? 4.316 -25.194 -59.513 0.00 0 G -ATOM 19492 C CB . ARG G . 50 ? 8.096 -22.894 -58.250 0.00 0 G -ATOM 19434 C CD2 . LEU G . 42 ? 6.954 -28.552 -59.256 0.00 0 G -ATOM 21657 O O . TRP H . 108 ? 9.169 -14.659 -60.711 -0.54 0 H -ATOM 19495 N NE . ARG G . 50 ? 4.908 -21.122 -59.392 0.00 0 G -ATOM 19498 N NH2 . ARG G . 50 ? 3.112 -20.248 -60.543 0.00 0 G -ATOM 19480 O OG . SER G . 48 ? 8.542 -18.584 -63.227 -3.35 0 G -ATOM 19493 C CG . ARG G . 50 ? 7.181 -21.755 -58.675 0.00 0 G -ATOM 19484 O O . PRO G . 49 ? 10.525 -20.770 -60.363 0.00 0 G -ATOM 21658 C CB . TRP H . 108 ? 11.335 -16.906 -60.559 0.00 0 H -ATOM 19514 C CD2 . LEU G . 52 ? 8.662 -28.214 -54.980 0.00 0 G -ATOM 19595 C CG1 . VAL G . 63 ? 6.926 -28.054 -51.584 0.00 0 G -ATOM 19632 C CE2 . PHE G . 67 ? 5.104 -31.451 -54.120 0.00 0 G -ATOM 19633 C CZ . PHE G . 67 ? 5.731 -31.749 -55.320 0.00 0 G -ATOM 19585 O OG . SER G . 61 ? 6.269 -19.573 -48.803 -6.83 0 G -ATOM 21638 C CB . ASP H . 106 ? 11.724 -17.086 -52.171 0.00 0 H -ATOM 21651 C CE2 . TYR H . 107 ? 8.047 -15.021 -52.472 0.00 0 H -ATOM 21620 O OH . TYR H . 103 ? 10.761 -19.566 -48.663 -2.14 0 H -ATOM 19502 O O . LEU G . 51 ? 9.429 -24.262 -54.439 -1.48 0 G -ATOM 21637 O O . ASP H . 106 ? 10.336 -18.154 -55.017 -2.69 0 H -ATOM 21652 C CZ . TYR H . 107 ? 6.743 -14.923 -52.944 0.00 0 H -ATOM 21650 C CE1 . TYR H . 107 ? 6.498 -14.623 -54.276 0.00 0 H -ATOM 19506 C CD2 . LEU G . 51 ? 12.497 -21.311 -51.847 0.00 0 G -ATOM 21648 C CD1 . TYR H . 107 ? 7.563 -14.418 -55.142 0.00 0 H -ATOM 21653 O OH . TYR H . 107 ? 5.665 -15.115 -52.112 -2.28 0 H -ATOM 19499 N N . LEU G . 51 ? 10.719 -22.570 -56.260 -2.19 0 G -ATOM 19503 C CB . LEU G . 51 ? 11.835 -22.060 -54.128 0.00 0 G -ATOM 21654 N N . TRP H . 108 ? 10.638 -15.608 -58.588 0.00 0 H -ATOM 21660 C CD1 . TRP H . 108 ? 12.150 -18.413 -58.590 0.00 0 H -ATOM 21643 C CA . TYR H . 107 ? 10.600 -15.628 -56.159 0.00 0 H -ATOM 19579 C CB . ALA G . 60 ? 9.394 -23.151 -50.688 0.00 0 G +ATOM 19583 O O . SER E . 61 ? 5.315 -22.092 -50.779 0.00 0 E +ATOM 19588 C C . GLY E . 62 ? 3.258 -24.768 -51.014 0.00 0 E +ATOM 19587 C CA . GLY E . 62 ? 2.894 -23.413 -50.443 0.00 0 E +ATOM 19589 O O . GLY E . 62 ? 2.449 -25.379 -51.701 0.00 0 E +ATOM 19494 C CD . ARG E . 50 ? 5.733 -22.194 -58.831 0.00 0 E +ATOM 19596 C CG2 . VAL E . 63 ? 7.020 -25.647 -52.257 0.00 0 E +ATOM 19591 C CA . VAL E . 63 ? 4.926 -26.560 -51.165 0.00 0 E +ATOM 19454 N NH2 . ARG E . 44 ? 3.745 -27.176 -58.529 0.00 0 E +ATOM 19603 C CD . PRO E . 64 ? 3.055 -28.556 -52.157 0.00 0 E +ATOM 19497 N NH1 . ARG E . 50 ? 3.306 -22.520 -60.310 -1.93 0 E +ATOM 19453 N NH1 . ARG E . 44 ? 4.316 -25.194 -59.513 0.00 0 E +ATOM 19492 C CB . ARG E . 50 ? 8.096 -22.894 -58.250 0.00 0 E +ATOM 19434 C CD2 . LEU E . 42 ? 6.954 -28.552 -59.256 0.00 0 E +ATOM 21657 O O . TRP F . 108 ? 9.169 -14.659 -60.711 -0.54 0 F +ATOM 19495 N NE . ARG E . 50 ? 4.908 -21.122 -59.392 0.00 0 E +ATOM 19498 N NH2 . ARG E . 50 ? 3.112 -20.248 -60.543 0.00 0 E +ATOM 19480 O OG . SER E . 48 ? 8.542 -18.584 -63.227 -3.35 0 E +ATOM 19493 C CG . ARG E . 50 ? 7.181 -21.755 -58.675 0.00 0 E +ATOM 19484 O O . PRO E . 49 ? 10.525 -20.770 -60.363 0.00 0 E +ATOM 21658 C CB . TRP F . 108 ? 11.335 -16.906 -60.559 0.00 0 F +ATOM 19514 C CD2 . LEU E . 52 ? 8.662 -28.214 -54.980 0.00 0 E +ATOM 19595 C CG1 . VAL E . 63 ? 6.926 -28.054 -51.584 0.00 0 E +ATOM 19632 C CE2 . PHE E . 67 ? 5.104 -31.451 -54.120 0.00 0 E +ATOM 19633 C CZ . PHE E . 67 ? 5.731 -31.749 -55.320 0.00 0 E +ATOM 19585 O OG . SER E . 61 ? 6.269 -19.573 -48.803 -6.83 0 E +ATOM 21638 C CB . ASP F . 106 ? 11.724 -17.086 -52.171 0.00 0 F +ATOM 21651 C CE2 . TYR F . 107 ? 8.047 -15.021 -52.472 0.00 0 F +ATOM 21620 O OH . TYR F . 103 ? 10.761 -19.566 -48.663 -2.14 0 F +ATOM 19502 O O . LEU E . 51 ? 9.429 -24.262 -54.439 -1.48 0 E +ATOM 21637 O O . ASP F . 106 ? 10.336 -18.154 -55.017 -2.69 0 F +ATOM 21652 C CZ . TYR F . 107 ? 6.743 -14.923 -52.944 0.00 0 F +ATOM 21650 C CE1 . TYR F . 107 ? 6.498 -14.623 -54.276 0.00 0 F +ATOM 19506 C CD2 . LEU E . 51 ? 12.497 -21.311 -51.847 0.00 0 E +ATOM 21648 C CD1 . TYR F . 107 ? 7.563 -14.418 -55.142 0.00 0 F +ATOM 21653 O OH . TYR F . 107 ? 5.665 -15.115 -52.112 -2.28 0 F +ATOM 19499 N N . LEU E . 51 ? 10.719 -22.570 -56.260 -2.19 0 E +ATOM 19503 C CB . LEU E . 51 ? 11.835 -22.060 -54.128 0.00 0 E +ATOM 21654 N N . TRP F . 108 ? 10.638 -15.608 -58.588 0.00 0 F +ATOM 21660 C CD1 . TRP F . 108 ? 12.150 -18.413 -58.590 0.00 0 F +ATOM 21643 C CA . TYR F . 107 ? 10.600 -15.628 -56.159 0.00 0 F +ATOM 19579 C CB . ALA E . 60 ? 9.394 -23.151 -50.688 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr index 8ad09c1c..3be2cbda 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1861 HEADER 6 - Hydrophobicity Score : 32.1176 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5294 -HEADER 9 - Real volume (approximation) : 692.2043 +HEADER 9 - Real volume (approximation) : 688.9865 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 10.7143 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif index 78082648..2893c88b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 85: 6 - Hydrophobicity Score : -7.8889 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 175.5486 +9 - Pocket volume (Monte Carlo) : 172.8723 10 -Pocket volume (convex hull) : 9.7609 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr index fbc77e45..d35c057e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1211 HEADER 6 - Hydrophobicity Score : -7.8889 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 175.5486 +HEADER 9 - Real volume (approximation) : 172.8723 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif index 10d020a6..361f2f8f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 86: 6 - Hydrophobicity Score : -6.4444 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 2.6667 -9 - Pocket volume (Monte Carlo) : 311.4740 +9 - Pocket volume (Monte Carlo) : 307.5690 10 -Pocket volume (convex hull) : 8.0730 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr index 10c5070f..9ba840e1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4588 HEADER 6 - Hydrophobicity Score : -6.4444 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 2.6667 -HEADER 9 - Real volume (approximation) : 311.4740 +HEADER 9 - Real volume (approximation) : 307.5690 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif index 5a4f838e..c382cc3c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 87: 6 - Hydrophobicity Score : 15.8889 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 206.3652 +9 - Pocket volume (Monte Carlo) : 205.4286 10 -Pocket volume (convex hull) : 6.2896 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18487 C CB . ALA F . 134 ? -55.537 -82.352 44.218 0.00 0 F -ATOM 18484 C CA . ALA F . 134 ? -56.321 -81.192 43.619 0.00 0 F -ATOM 18480 O O . SER F . 133 ? -55.999 -78.624 44.706 -1.48 0 F -ATOM 18924 C CZ3 . TRP F . 193 ? -50.083 -77.062 41.915 0.00 0 F -ATOM 18537 C CG2 . VAL F . 141 ? -52.281 -78.065 38.521 0.00 0 F -ATOM 18500 O OE1 . GLN F . 136 ? -54.943 -84.491 39.807 -2.14 0 F -ATOM 18471 C CG . PRO F . 131 ? -54.392 -76.030 42.132 0.00 0 F -ATOM 18488 N N . ALA F . 135 ? -57.295 -80.790 41.415 0.00 0 F -ATOM 18915 O O . TRP F . 193 ? -46.971 -80.531 40.586 -2.14 0 F -ATOM 18932 C CD . PRO F . 194 ? -46.540 -79.802 43.185 0.00 0 F -ATOM 18922 C CE3 . TRP F . 193 ? -49.098 -77.464 41.005 0.00 0 F -ATOM 18535 C CB . VAL F . 141 ? -52.037 -79.186 37.522 0.00 0 F -ATOM 18536 C CG1 . VAL F . 141 ? -50.548 -79.373 37.286 0.00 0 F -ATOM 18491 O O . ALA F . 135 ? -56.427 -80.233 38.722 -4.69 0 F -ATOM 18898 O OG . SER F . 190 ? -51.490 -83.333 37.012 -2.14 0 F -ATOM 18897 C CB . SER F . 190 ? -50.200 -83.717 37.448 0.00 0 F -ATOM 18896 O O . SER F . 190 ? -47.486 -82.674 38.725 -2.55 0 F +ATOM 18487 C CB . ALA H . 134 ? -55.537 -82.352 44.218 0.00 0 H +ATOM 18484 C CA . ALA H . 134 ? -56.321 -81.192 43.619 0.00 0 H +ATOM 18480 O O . SER H . 133 ? -55.999 -78.624 44.706 -1.48 0 H +ATOM 18924 C CZ3 . TRP H . 193 ? -50.083 -77.062 41.915 0.00 0 H +ATOM 18537 C CG2 . VAL H . 141 ? -52.281 -78.065 38.521 0.00 0 H +ATOM 18500 O OE1 . GLN H . 136 ? -54.943 -84.491 39.807 -2.14 0 H +ATOM 18471 C CG . PRO H . 131 ? -54.392 -76.030 42.132 0.00 0 H +ATOM 18488 N N . ALA H . 135 ? -57.295 -80.790 41.415 0.00 0 H +ATOM 18915 O O . TRP H . 193 ? -46.971 -80.531 40.586 -2.14 0 H +ATOM 18932 C CD . PRO H . 194 ? -46.540 -79.802 43.185 0.00 0 H +ATOM 18922 C CE3 . TRP H . 193 ? -49.098 -77.464 41.005 0.00 0 H +ATOM 18535 C CB . VAL H . 141 ? -52.037 -79.186 37.522 0.00 0 H +ATOM 18536 C CG1 . VAL H . 141 ? -50.548 -79.373 37.286 0.00 0 H +ATOM 18491 O O . ALA H . 135 ? -56.427 -80.233 38.722 -4.69 0 H +ATOM 18898 O OG . SER H . 190 ? -51.490 -83.333 37.012 -2.14 0 H +ATOM 18897 C CB . SER H . 190 ? -50.200 -83.717 37.448 0.00 0 H +ATOM 18896 O O . SER H . 190 ? -47.486 -82.674 38.725 -2.55 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr index d81d5bfb..19cf1c3f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3016 HEADER 6 - Hydrophobicity Score : 15.8889 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 206.3652 +HEADER 9 - Real volume (approximation) : 205.4286 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif index eb07aeae..ca4e4414 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 88: 6 - Hydrophobicity Score : 1.9091 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.4545 -9 - Pocket volume (Monte Carlo) : 305.8133 +9 - Pocket volume (Monte Carlo) : 309.7636 10 -Pocket volume (convex hull) : 16.7022 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr index 5d825bdf..93cacfa5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2378 HEADER 6 - Hydrophobicity Score : 1.9091 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.4545 -HEADER 9 - Real volume (approximation) : 305.8133 +HEADER 9 - Real volume (approximation) : 309.7636 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif index 658d96ca..e0db3939 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 89: 6 - Hydrophobicity Score : -20.4286 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 175.6500 +9 - Pocket volume (Monte Carlo) : 177.4632 10 -Pocket volume (convex hull) : 1.8284 11 - Charge Score : -1 12 - Local hydrophobic density Score : 1.0000 @@ -39,16 +39,16 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16876 C CB . LYS E . 147 ? -68.429 -68.805 19.397 0.00 0 E -ATOM 16864 O OH . TYR E . 145 ? -67.510 -73.375 14.472 -4.29 0 E -ATOM 16605 O OE2 . GLU E . 110 ? -67.348 -67.725 14.390 -2.14 0 E -ATOM 16872 N N . LYS E . 147 ? -68.136 -71.150 19.785 -1.09 0 E -ATOM 16869 C CB . PRO E . 146 ? -69.768 -73.462 18.914 0.00 0 E -ATOM 15844 C CG . PRO E . 12 ? -70.216 -71.149 11.889 0.00 0 E -ATOM 16888 O OD2 . ASP E . 148 ? -72.989 -69.189 19.748 0.00 0 E -ATOM 15830 O OG . SER E . 10 ? -70.295 -65.391 13.873 -0.40 0 E -ATOM 16878 C CD . LYS E . 147 ? -68.262 -66.585 18.306 0.00 0 E -ATOM 16861 C CE1 . TYR E . 145 ? -65.813 -73.150 16.158 0.00 0 E -ATOM 15845 C CD . PRO E . 12 ? -70.458 -69.791 11.297 0.00 0 E -ATOM 15843 C CB . PRO E . 12 ? -68.741 -71.367 11.967 0.00 0 E +ATOM 16876 C CB . LYS L . 147 ? -68.429 -68.805 19.397 0.00 0 L +ATOM 16864 O OH . TYR L . 145 ? -67.510 -73.375 14.472 -4.29 0 L +ATOM 16605 O OE2 . GLU L . 110 ? -67.348 -67.725 14.390 -2.14 0 L +ATOM 16872 N N . LYS L . 147 ? -68.136 -71.150 19.785 -1.09 0 L +ATOM 16869 C CB . PRO L . 146 ? -69.768 -73.462 18.914 0.00 0 L +ATOM 15844 C CG . PRO L . 12 ? -70.216 -71.149 11.889 0.00 0 L +ATOM 16888 O OD2 . ASP L . 148 ? -72.989 -69.189 19.748 0.00 0 L +ATOM 15830 O OG . SER L . 10 ? -70.295 -65.391 13.873 -0.40 0 L +ATOM 16878 C CD . LYS L . 147 ? -68.262 -66.585 18.306 0.00 0 L +ATOM 16861 C CE1 . TYR L . 145 ? -65.813 -73.150 16.158 0.00 0 L +ATOM 15845 C CD . PRO L . 12 ? -70.458 -69.791 11.297 0.00 0 L +ATOM 15843 C CB . PRO L . 12 ? -68.741 -71.367 11.967 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr index 29231b33..de10e91a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1608 HEADER 6 - Hydrophobicity Score : -20.4286 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 175.6500 +HEADER 9 - Real volume (approximation) : 177.4632 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif index fae8757e..666f83f0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 8: 6 - Hydrophobicity Score : 25.6875 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.4375 -9 - Pocket volume (Monte Carlo) : 280.3598 +9 - Pocket volume (Monte Carlo) : 293.5241 10 -Pocket volume (convex hull) : 30.2878 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,35 +39,35 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21890 N N . THR H . 142 ? -6.744 -38.598 -90.583 -2.19 0 H -ATOM 21893 O O . THR H . 142 ? -5.354 -36.890 -92.381 0.00 0 H -ATOM 21843 O O . ALA H . 135 ? -5.186 -44.202 -93.229 0.00 0 H -ATOM 21889 C CG2 . VAL H . 141 ? -8.424 -39.593 -93.200 0.00 0 H -ATOM 20034 C CB . SER G . 121 ? -0.928 -40.312 -90.990 0.00 0 G -ATOM 21894 C CB . THR H . 142 ? -4.544 -38.114 -89.587 0.00 0 H -ATOM 20035 O OG . SER G . 121 ? -1.530 -40.714 -89.778 -1.07 0 G -ATOM 21832 O O . SER H . 133 ? -5.491 -42.014 -97.596 -1.07 0 H -ATOM 20039 O O . ILE G . 122 ? 0.489 -39.462 -95.960 -1.07 0 G -ATOM 21844 C CB . ALA H . 135 ? -4.680 -45.431 -95.700 0.00 0 H -ATOM 21829 N N . SER H . 133 ? -3.669 -41.742 -99.585 -2.19 0 H -ATOM 20042 C CG2 . ILE G . 122 ? 2.418 -41.699 -96.091 0.00 0 G -ATOM 21826 C CA . GLY H . 132 ? -2.066 -40.041-100.211 0.00 0 H -ATOM 20756 O O . SER G . 213 ? 2.209 -44.453 -98.795 -4.02 0 G -ATOM 21895 O OG1 . THR H . 142 ? -4.828 -38.980 -88.480 -2.14 0 H -ATOM 21822 C CB . PRO H . 131 ? -4.637 -38.979 -96.607 0.00 0 H -ATOM 20054 C CZ . PHE G . 123 ? -1.924 -36.767 -92.611 0.00 0 G -ATOM 21825 N N . GLY H . 132 ? -2.348 -39.401 -98.922 -1.09 0 H -ATOM 20036 N N . ILE G . 122 ? 1.164 -40.512 -93.456 -0.42 0 G -ATOM 20750 C CD . LYS G . 212 ? 0.267 -46.320 -92.922 0.00 0 G -ATOM 20753 N N . SER G . 213 ? 3.393 -45.260 -96.306 -0.42 0 G -ATOM 20022 C CG2 . THR G . 119 ? -3.283 -43.586 -86.208 0.00 0 G -ATOM 21859 O OG1 . THR H . 137 ? -3.948 -46.021 -88.505 -1.07 0 H -ATOM 20031 C CA . SER G . 121 ? 0.231 -41.231 -91.338 0.00 0 G -ATOM 21878 O O . MET H . 140 ? -8.733 -42.161 -89.089 -3.21 0 H -ATOM 20026 O O . VAL G . 120 ? -0.133 -43.749 -90.147 0.00 0 G -ATOM 21854 N N . THR H . 137 ? -6.462 -45.856 -89.744 -1.09 0 H -ATOM 21846 C CA . GLN H . 136 ? -7.482 -44.817 -91.702 0.00 0 H -ATOM 21834 O OG . SER H . 133 ? -2.921 -44.246-100.436 -0.14 0 H -ATOM 21833 C CB . SER H . 133 ? -4.105 -44.149 -99.664 0.00 0 H -ATOM 20748 C CB . LYS G . 212 ? 2.405 -44.975 -93.281 0.00 0 G +ATOM 21890 N N . THR F . 142 ? -6.744 -38.598 -90.583 -2.19 0 F +ATOM 21893 O O . THR F . 142 ? -5.354 -36.890 -92.381 0.00 0 F +ATOM 21843 O O . ALA F . 135 ? -5.186 -44.202 -93.229 0.00 0 F +ATOM 21889 C CG2 . VAL F . 141 ? -8.424 -39.593 -93.200 0.00 0 F +ATOM 20034 C CB . SER E . 121 ? -0.928 -40.312 -90.990 0.00 0 E +ATOM 21894 C CB . THR F . 142 ? -4.544 -38.114 -89.587 0.00 0 F +ATOM 20035 O OG . SER E . 121 ? -1.530 -40.714 -89.778 -1.07 0 E +ATOM 21832 O O . SER F . 133 ? -5.491 -42.014 -97.596 -1.07 0 F +ATOM 20039 O O . ILE E . 122 ? 0.489 -39.462 -95.960 -1.07 0 E +ATOM 21844 C CB . ALA F . 135 ? -4.680 -45.431 -95.700 0.00 0 F +ATOM 21829 N N . SER F . 133 ? -3.669 -41.742 -99.585 -2.19 0 F +ATOM 20042 C CG2 . ILE E . 122 ? 2.418 -41.699 -96.091 0.00 0 E +ATOM 21826 C CA . GLY F . 132 ? -2.066 -40.041-100.211 0.00 0 F +ATOM 20756 O O . SER E . 213 ? 2.209 -44.453 -98.795 -4.02 0 E +ATOM 21895 O OG1 . THR F . 142 ? -4.828 -38.980 -88.480 -2.14 0 F +ATOM 21822 C CB . PRO F . 131 ? -4.637 -38.979 -96.607 0.00 0 F +ATOM 20054 C CZ . PHE E . 123 ? -1.924 -36.767 -92.611 0.00 0 E +ATOM 21825 N N . GLY F . 132 ? -2.348 -39.401 -98.922 -1.09 0 F +ATOM 20036 N N . ILE E . 122 ? 1.164 -40.512 -93.456 -0.42 0 E +ATOM 20750 C CD . LYS E . 212 ? 0.267 -46.320 -92.922 0.00 0 E +ATOM 20753 N N . SER E . 213 ? 3.393 -45.260 -96.306 -0.42 0 E +ATOM 20022 C CG2 . THR E . 119 ? -3.283 -43.586 -86.208 0.00 0 E +ATOM 21859 O OG1 . THR F . 137 ? -3.948 -46.021 -88.505 -1.07 0 F +ATOM 20031 C CA . SER E . 121 ? 0.231 -41.231 -91.338 0.00 0 E +ATOM 21878 O O . MET F . 140 ? -8.733 -42.161 -89.089 -3.21 0 F +ATOM 20026 O O . VAL E . 120 ? -0.133 -43.749 -90.147 0.00 0 E +ATOM 21854 N N . THR F . 137 ? -6.462 -45.856 -89.744 -1.09 0 F +ATOM 21846 C CA . GLN F . 136 ? -7.482 -44.817 -91.702 0.00 0 F +ATOM 21834 O OG . SER F . 133 ? -2.921 -44.246-100.436 -0.14 0 F +ATOM 21833 C CB . SER F . 133 ? -4.105 -44.149 -99.664 0.00 0 F +ATOM 20748 C CB . LYS E . 212 ? 2.405 -44.975 -93.281 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr index b24fdde9..3f8f897e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2459 HEADER 6 - Hydrophobicity Score : 25.6875 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.4375 -HEADER 9 - Real volume (approximation) : 280.3598 +HEADER 9 - Real volume (approximation) : 293.5241 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif index 48bf2788..9a60de78 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 90: 6 - Hydrophobicity Score : -12.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 157.3371 +9 - Pocket volume (Monte Carlo) : 152.6170 10 -Pocket volume (convex hull) : 1.0450 11 - Charge Score : -2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr index 6244f358..0bcdf8d9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2451 HEADER 6 - Hydrophobicity Score : -12.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 157.3371 +HEADER 9 - Real volume (approximation) : 152.6170 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif index 26d32237..20c4fd28 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 91: 6 - Hydrophobicity Score : 17.4000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 296.3312 +9 - Pocket volume (Monte Carlo) : 293.0090 10 -Pocket volume (convex hull) : 6.0889 11 - Charge Score : -1 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr index c9a2ed04..ba73a54b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2938 HEADER 6 - Hydrophobicity Score : 17.4000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 296.3312 +HEADER 9 - Real volume (approximation) : 293.0090 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif index 0595aa52..f850ba4f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 92: 6 - Hydrophobicity Score : 4.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 301.5816 +9 - Pocket volume (Monte Carlo) : 299.5039 10 -Pocket volume (convex hull) : 10.6960 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr index f82ea4ea..09bc13aa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3289 HEADER 6 - Hydrophobicity Score : 4.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 301.5816 +HEADER 9 - Real volume (approximation) : 299.5039 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif index dd8cbdd5..f561b702 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 93: 6 - Hydrophobicity Score : 10.8571 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 200.8940 +9 - Pocket volume (Monte Carlo) : 206.9189 10 -Pocket volume (convex hull) : 3.0878 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr index 0f05a583..dddeb3b9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2112 HEADER 6 - Hydrophobicity Score : 10.8571 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 200.8940 +HEADER 9 - Real volume (approximation) : 206.9189 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif index 856a697d..452809be 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 94: 6 - Hydrophobicity Score : 7.8889 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 257.4590 +9 - Pocket volume (Monte Carlo) : 265.5066 10 -Pocket volume (convex hull) : 16.1802 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr index 2ac6eaa5..c93b66ce 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5979 HEADER 6 - Hydrophobicity Score : 7.8889 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 257.4590 +HEADER 9 - Real volume (approximation) : 265.5066 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif index fa0833be..803b8e2a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 95: 6 - Hydrophobicity Score : -13.1667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 253.0938 +9 - Pocket volume (Monte Carlo) : 247.4501 10 -Pocket volume (convex hull) : 8.8505 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr index 71c7d2f3..0955df46 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3890 HEADER 6 - Hydrophobicity Score : -13.1667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 253.0938 +HEADER 9 - Real volume (approximation) : 247.4501 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif index c4061efc..ada94f6b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 96: 6 - Hydrophobicity Score : -17.1111 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 427.9440 +9 - Pocket volume (Monte Carlo) : 430.3309 10 -Pocket volume (convex hull) : 37.4000 11 - Charge Score : -2 12 - Local hydrophobic density Score : 7.3333 diff --git a/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr index eb69b438..4cb3cdfe 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5040 HEADER 6 - Hydrophobicity Score : -17.1111 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 427.9440 +HEADER 9 - Real volume (approximation) : 430.3309 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 7.3333 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif index e511a3b9..952d1eca 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 97: 6 - Hydrophobicity Score : 3.6667 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.7333 -9 - Pocket volume (Monte Carlo) : 513.1642 +9 - Pocket volume (Monte Carlo) : 512.8944 10 -Pocket volume (convex hull) : 37.0017 11 - Charge Score : 1 12 - Local hydrophobic density Score : 14.0000 @@ -39,39 +39,39 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16089 C CD . GLN E . 43 ? -59.940 -53.975 11.810 0.00 0 E -ATOM 16104 C CA . PRO E . 45 ? -57.215 -59.503 14.466 0.00 0 E -ATOM 16438 C CD1 . ILE E . 90 ? -63.553 -57.404 13.343 0.00 0 E -ATOM 16095 O O . ARG E . 44 ? -56.983 -57.757 12.357 0.00 0 E -ATOM 16107 C CB . PRO E . 45 ? -57.199 -60.859 15.171 0.00 0 E -ATOM 17067 O OD1 . ASP E . 170 ? -60.504 -61.845 19.209 -0.54 0 E -ATOM 17068 O OD2 . ASP E . 170 ? -58.305 -61.756 18.974 -1.88 0 E -ATOM 16086 O O . GLN E . 43 ? -59.950 -58.560 10.480 -1.07 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16103 N N . PRO E . 45 ? -57.417 -59.867 13.063 0.00 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 16587 C CE . LYS E . 108 ? -64.069 -61.703 15.448 0.00 0 E -ATOM 16109 C CD . PRO E . 45 ? -57.864 -61.270 12.930 0.00 0 E -ATOM 16110 N N . GLY E . 46 ? -55.959 -57.564 15.245 -3.03 0 E -ATOM 18207 O OH . TYR F . 95 ? -57.195 -50.991 13.377 -6.17 0 F -ATOM 17767 O OE1 . GLN F . 39 ? -60.290 -50.960 14.697 -0.54 0 F -ATOM 16111 C CA . GLY E . 46 ? -54.778 -56.762 15.587 0.00 0 E -ATOM 16117 O O . GLN E . 47 ? -56.397 -54.236 11.969 0.00 0 E -ATOM 17768 N NE2 . GLN F . 39 ? -61.883 -52.294 13.829 -3.45 0 F -ATOM 16090 O OE1 . GLN E . 43 ? -61.165 -53.972 11.991 0.00 0 E -ATOM 16088 C CG . GLN E . 43 ? -59.275 -55.089 11.028 0.00 0 E -ATOM 16112 C C . GLY E . 46 ? -54.171 -55.907 14.482 0.00 0 E -ATOM 16113 O O . GLY E . 46 ? -53.167 -55.227 14.702 0.00 0 E -ATOM 16091 N NE2 . GLN E . 43 ? -59.138 -53.011 12.269 0.00 0 E -ATOM 16436 C CG1 . ILE E . 90 ? -64.145 -58.463 12.434 0.00 0 E -ATOM 16431 N N . ILE E . 90 ? -62.690 -59.830 10.283 0.00 0 E -ATOM 16428 C CA . GLY E . 89 ? -61.135 -61.675 10.372 0.00 0 E -ATOM 18182 C CG1 . VAL F . 93 ? -56.778 -47.690 15.944 0.00 0 F -ATOM 18183 C CG2 . VAL F . 93 ? -57.345 -48.594 18.205 0.00 0 F -ATOM 18332 O O . GLY F . 111 ? -51.960 -46.077 15.209 0.00 0 F -ATOM 18340 N N . SER F . 113 ? -54.596 -45.393 18.872 -0.84 0 F -ATOM 18345 O OG . SER F . 113 ? -54.278 -46.705 21.551 0.00 0 F -ATOM 18344 C CB . SER F . 113 ? -55.467 -46.758 20.784 0.00 0 F -ATOM 18323 O O . GLN F . 110 ? -52.946 -49.387 13.152 -6.17 0 F -ATOM 18331 C C . GLY F . 111 ? -53.148 -45.991 14.906 0.00 0 F +ATOM 16089 C CD . GLN L . 43 ? -59.940 -53.975 11.810 0.00 0 L +ATOM 16104 C CA . PRO L . 45 ? -57.215 -59.503 14.466 0.00 0 L +ATOM 16438 C CD1 . ILE L . 90 ? -63.553 -57.404 13.343 0.00 0 L +ATOM 16095 O O . ARG L . 44 ? -56.983 -57.757 12.357 0.00 0 L +ATOM 16107 C CB . PRO L . 45 ? -57.199 -60.859 15.171 0.00 0 L +ATOM 17067 O OD1 . ASP L . 170 ? -60.504 -61.845 19.209 -0.54 0 L +ATOM 17068 O OD2 . ASP L . 170 ? -58.305 -61.756 18.974 -1.88 0 L +ATOM 16086 O O . GLN L . 43 ? -59.950 -58.560 10.480 -1.07 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16103 N N . PRO L . 45 ? -57.417 -59.867 13.063 0.00 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 16587 C CE . LYS L . 108 ? -64.069 -61.703 15.448 0.00 0 L +ATOM 16109 C CD . PRO L . 45 ? -57.864 -61.270 12.930 0.00 0 L +ATOM 16110 N N . GLY L . 46 ? -55.959 -57.564 15.245 -3.03 0 L +ATOM 18207 O OH . TYR H . 95 ? -57.195 -50.991 13.377 -6.17 0 H +ATOM 17767 O OE1 . GLN H . 39 ? -60.290 -50.960 14.697 -0.54 0 H +ATOM 16111 C CA . GLY L . 46 ? -54.778 -56.762 15.587 0.00 0 L +ATOM 16117 O O . GLN L . 47 ? -56.397 -54.236 11.969 0.00 0 L +ATOM 17768 N NE2 . GLN H . 39 ? -61.883 -52.294 13.829 -3.45 0 H +ATOM 16090 O OE1 . GLN L . 43 ? -61.165 -53.972 11.991 0.00 0 L +ATOM 16088 C CG . GLN L . 43 ? -59.275 -55.089 11.028 0.00 0 L +ATOM 16112 C C . GLY L . 46 ? -54.171 -55.907 14.482 0.00 0 L +ATOM 16113 O O . GLY L . 46 ? -53.167 -55.227 14.702 0.00 0 L +ATOM 16091 N NE2 . GLN L . 43 ? -59.138 -53.011 12.269 0.00 0 L +ATOM 16436 C CG1 . ILE L . 90 ? -64.145 -58.463 12.434 0.00 0 L +ATOM 16431 N N . ILE L . 90 ? -62.690 -59.830 10.283 0.00 0 L +ATOM 16428 C CA . GLY L . 89 ? -61.135 -61.675 10.372 0.00 0 L +ATOM 18182 C CG1 . VAL H . 93 ? -56.778 -47.690 15.944 0.00 0 H +ATOM 18183 C CG2 . VAL H . 93 ? -57.345 -48.594 18.205 0.00 0 H +ATOM 18332 O O . GLY H . 111 ? -51.960 -46.077 15.209 0.00 0 H +ATOM 18340 N N . SER H . 113 ? -54.596 -45.393 18.872 -0.84 0 H +ATOM 18345 O OG . SER H . 113 ? -54.278 -46.705 21.551 0.00 0 H +ATOM 18344 C CB . SER H . 113 ? -55.467 -46.758 20.784 0.00 0 H +ATOM 18323 O O . GLN H . 110 ? -52.946 -49.387 13.152 -6.17 0 H +ATOM 18331 C C . GLY H . 111 ? -53.148 -45.991 14.906 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr index efa95a7b..d885b6ef 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1028 HEADER 6 - Hydrophobicity Score : 3.6667 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.7333 -HEADER 9 - Real volume (approximation) : 513.1642 +HEADER 9 - Real volume (approximation) : 512.8944 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif index 9a4c1247..d01c2dc7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 98: 6 - Hydrophobicity Score : 2.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2857 -9 - Pocket volume (Monte Carlo) : 270.8850 +9 - Pocket volume (Monte Carlo) : 271.9661 10 -Pocket volume (convex hull) : 14.7005 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 @@ -42,7 +42,7 @@ _atom_site.auth_asym_id ATOM 12926 N N . LYS D . 85 ? -67.645 -38.034 -9.112 0.00 0 D ATOM 12924 O OE1 . GLU D . 84 ? -69.100 -33.775 -7.949 0.00 0 D ATOM 12925 O OE2 . GLU D . 84 ? -68.485 -33.393 -10.030 -1.48 0 D -ATOM 15983 C CE1 . HIS E . 31 ? -71.201 -40.332 -10.579 0.00 0 E +ATOM 15983 C CE1 . HIS L . 31 ? -71.201 -40.332 -10.579 0.00 0 L ATOM 12915 O O . ALA D . 83 ? -68.807 -38.751 -6.154 -0.14 0 D ATOM 12918 C CA . GLU D . 84 ? -67.451 -36.515 -7.237 0.00 0 D ATOM 12923 C CD . GLU D . 84 ? -68.253 -33.810 -8.872 0.00 0 D @@ -50,7 +50,7 @@ ATOM 12929 O O . LYS D . 85 ? -68.264 -38.501 -12.294 -2.14 0 ATOM 12936 C CA . LEU D . 86 ? -66.413 -36.439 -12.974 0.00 0 D ATOM 12943 N N . LYS D . 87 ? -67.539 -36.644 -15.095 -1.09 0 D ATOM 12948 C CG . LYS D . 87 ? -70.202 -36.554 -16.090 0.00 0 D -ATOM 15984 N NE2 . HIS E . 31 ? -71.652 -40.361 -11.846 -3.70 0 E +ATOM 15984 N NE2 . HIS L . 31 ? -71.652 -40.361 -11.846 -3.70 0 L ATOM 12942 C CD2 . LEU D . 86 ? -65.887 -33.121 -12.855 0.00 0 D ATOM 12973 C CG . ASP D . 90 ? -68.569 -32.179 -16.822 0.00 0 D ATOM 12975 O OD2 . ASP D . 90 ? -69.201 -31.114 -16.994 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr index e1edb561..9dd06747 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1989 HEADER 6 - Hydrophobicity Score : 2.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2857 -HEADER 9 - Real volume (approximation) : 270.8850 +HEADER 9 - Real volume (approximation) : 271.9661 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif index 74d41b73..13fd8e2d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 99: 6 - Hydrophobicity Score : 23.8750 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.6250 -9 - Pocket volume (Monte Carlo) : 318.2995 +9 - Pocket volume (Monte Carlo) : 322.1520 10 -Pocket volume (convex hull) : 14.5512 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.2000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20012 O O . PRO G . 118 ? 0.560 -46.209 -84.374 -1.48 0 G -ATOM 21860 C CG2 . THR H . 137 ? -4.604 -47.729 -86.932 0.00 0 H -ATOM 20736 C CD1 . ILE G . 210 ? 3.209 -49.118 -85.134 0.00 0 G -ATOM 20008 C CB . ALA G . 117 ? 0.811 -49.151 -81.260 0.00 0 G -ATOM 20752 N NZ . LYS G . 212 ? -1.632 -47.913 -92.508 0.00 0 G -ATOM 21859 O OG1 . THR H . 137 ? -3.948 -46.021 -88.505 -1.07 0 H -ATOM 20751 C CE . LYS G . 212 ? -0.531 -47.117 -91.892 0.00 0 G -ATOM 21855 C CA . THR H . 137 ? -6.221 -46.900 -88.727 0.00 0 H -ATOM 21845 N N . GLN H . 136 ? -7.232 -45.146 -93.110 -3.28 0 H -ATOM 21842 C C . ALA H . 135 ? -6.137 -44.767 -93.766 0.00 0 H -ATOM 21844 C CB . ALA H . 135 ? -4.680 -45.431 -95.700 0.00 0 H -ATOM 21841 C CA . ALA H . 135 ? -6.105 -45.109 -95.255 0.00 0 H -ATOM 20735 C CG2 . ILE G . 210 ? 2.936 -48.415 -88.160 0.00 0 G -ATOM 20023 N N . VAL G . 120 ? 0.475 -43.916 -87.378 -2.19 0 G -ATOM 21847 C C . GLN H . 136 ? -7.325 -46.006 -90.752 0.00 0 H -ATOM 21848 O O . GLN H . 136 ? -7.987 -47.028 -90.924 -3.35 0 H -ATOM 21854 N N . THR H . 137 ? -6.462 -45.856 -89.744 -1.09 0 H +ATOM 20012 O O . PRO E . 118 ? 0.560 -46.209 -84.374 -1.48 0 E +ATOM 21860 C CG2 . THR F . 137 ? -4.604 -47.729 -86.932 0.00 0 F +ATOM 20736 C CD1 . ILE E . 210 ? 3.209 -49.118 -85.134 0.00 0 E +ATOM 20008 C CB . ALA E . 117 ? 0.811 -49.151 -81.260 0.00 0 E +ATOM 20752 N NZ . LYS E . 212 ? -1.632 -47.913 -92.508 0.00 0 E +ATOM 21859 O OG1 . THR F . 137 ? -3.948 -46.021 -88.505 -1.07 0 F +ATOM 20751 C CE . LYS E . 212 ? -0.531 -47.117 -91.892 0.00 0 E +ATOM 21855 C CA . THR F . 137 ? -6.221 -46.900 -88.727 0.00 0 F +ATOM 21845 N N . GLN F . 136 ? -7.232 -45.146 -93.110 -3.28 0 F +ATOM 21842 C C . ALA F . 135 ? -6.137 -44.767 -93.766 0.00 0 F +ATOM 21844 C CB . ALA F . 135 ? -4.680 -45.431 -95.700 0.00 0 F +ATOM 21841 C CA . ALA F . 135 ? -6.105 -45.109 -95.255 0.00 0 F +ATOM 20735 C CG2 . ILE E . 210 ? 2.936 -48.415 -88.160 0.00 0 E +ATOM 20023 N N . VAL E . 120 ? 0.475 -43.916 -87.378 -2.19 0 E +ATOM 21847 C C . GLN F . 136 ? -7.325 -46.006 -90.752 0.00 0 F +ATOM 21848 O O . GLN F . 136 ? -7.987 -47.028 -90.924 -3.35 0 F +ATOM 21854 N N . THR F . 137 ? -6.462 -45.856 -89.744 -1.09 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr index 71027963..0af28288 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3242 HEADER 6 - Hydrophobicity Score : 23.8750 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.6250 -HEADER 9 - Real volume (approximation) : 318.2995 +HEADER 9 - Real volume (approximation) : 322.1520 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.2000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif index 7126babd..cf9d1006 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 9: 6 - Hydrophobicity Score : 30.7000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 163.0121 +9 - Pocket volume (Monte Carlo) : 162.1250 10 -Pocket volume (convex hull) : 9.1709 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,23 +39,23 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17165 O OG1 . THR E . 183 ? -61.744 -62.754 36.391 -1.48 0 E -ATOM 17038 C CB . SER E . 167 ? -61.548 -61.241 29.413 0.00 0 E -ATOM 18835 O O . THR F . 181 ? -58.046 -57.274 32.705 -1.07 0 F -ATOM 18852 O OG . SER F . 183 ? -57.829 -63.770 34.045 -4.29 0 F -ATOM 17153 O OG . SER E . 181 ? -60.212 -65.233 33.087 -1.07 0 E -ATOM 17151 O O . SER E . 181 ? -63.169 -63.839 32.426 -1.07 0 E -ATOM 18755 C CB . PHE F . 171 ? -57.901 -63.086 29.335 0.00 0 F -ATOM 18847 N N . SER F . 183 ? -56.097 -61.768 33.425 -1.09 0 F -ATOM 18765 O O . PRO F . 172 ? -58.633 -59.134 29.091 -1.07 0 F -ATOM 17021 O O . LEU E . 165 ? -64.531 -61.417 34.333 -1.07 0 E -ATOM 18780 C CG2 . VAL F . 174 ? -62.287 -57.305 30.188 0.00 0 F -ATOM 17028 C C . ASN E . 166 ? -64.647 -61.139 30.579 0.00 0 E -ATOM 18778 C CB . VAL F . 174 ? -62.104 -56.267 31.288 0.00 0 F -ATOM 17022 C CB . LEU E . 165 ? -64.813 -58.355 35.061 0.00 0 E -ATOM 18838 C CG2 . THR F . 181 ? -58.630 -57.898 36.291 0.00 0 F -ATOM 18836 C CB . THR F . 181 ? -58.697 -56.500 35.672 0.00 0 F -ATOM 18840 C CA . LEU F . 182 ? -56.326 -59.403 33.084 0.00 0 F -ATOM 17164 C CB . THR E . 183 ? -62.592 -62.204 37.403 0.00 0 E -ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F +ATOM 17165 O OG1 . THR L . 183 ? -61.744 -62.754 36.391 -1.48 0 L +ATOM 17038 C CB . SER L . 167 ? -61.548 -61.241 29.413 0.00 0 L +ATOM 18835 O O . THR H . 181 ? -58.046 -57.274 32.705 -1.07 0 H +ATOM 18852 O OG . SER H . 183 ? -57.829 -63.770 34.045 -4.29 0 H +ATOM 17153 O OG . SER L . 181 ? -60.212 -65.233 33.087 -1.07 0 L +ATOM 17151 O O . SER L . 181 ? -63.169 -63.839 32.426 -1.07 0 L +ATOM 18755 C CB . PHE H . 171 ? -57.901 -63.086 29.335 0.00 0 H +ATOM 18847 N N . SER H . 183 ? -56.097 -61.768 33.425 -1.09 0 H +ATOM 18765 O O . PRO H . 172 ? -58.633 -59.134 29.091 -1.07 0 H +ATOM 17021 O O . LEU L . 165 ? -64.531 -61.417 34.333 -1.07 0 L +ATOM 18780 C CG2 . VAL H . 174 ? -62.287 -57.305 30.188 0.00 0 H +ATOM 17028 C C . ASN L . 166 ? -64.647 -61.139 30.579 0.00 0 L +ATOM 18778 C CB . VAL H . 174 ? -62.104 -56.267 31.288 0.00 0 H +ATOM 17022 C CB . LEU L . 165 ? -64.813 -58.355 35.061 0.00 0 L +ATOM 18838 C CG2 . THR H . 181 ? -58.630 -57.898 36.291 0.00 0 H +ATOM 18836 C CB . THR H . 181 ? -58.697 -56.500 35.672 0.00 0 H +ATOM 18840 C CA . LEU H . 182 ? -56.326 -59.403 33.084 0.00 0 H +ATOM 17164 C CB . THR L . 183 ? -62.592 -62.204 37.403 0.00 0 L +ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr index db5c6ac9..b3dd9627 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1157 HEADER 6 - Hydrophobicity Score : 30.7000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 163.0121 +HEADER 9 - Real volume (approximation) : 162.1250 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7