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16_protein_ligand_interactions.ipynb
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"data": "data_3POZ\n# \n_entry.id 3POZ \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.281 \n_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic \n# \nloop_\n_database_2.database_id \n_database_2.database_code \nPDB 3POZ \nRCSB RCSB062641 \nWWPDB D_1000062641 \n# \n_pdbx_database_related.db_name PDB \n_pdbx_database_related.db_id 3PP0 \n_pdbx_database_related.details . \n_pdbx_database_related.content_type unspecified \n# \n_pdbx_database_status.deposit_site RCSB \n_pdbx_database_status.entry_id 3POZ \n_pdbx_database_status.process_site RCSB \n_pdbx_database_status.status_code REL \n_pdbx_database_status.recvd_initial_deposition_date 2010-11-23 \n_pdbx_database_status.status_code_sf REL \n_pdbx_database_status.status_code_mr ? \n_pdbx_database_status.SG_entry ? \n_pdbx_database_status.status_code_cs ? \n_pdbx_database_status.pdb_format_compatible Y \n# \nloop_\n_audit_author.name \n_audit_author.pdbx_ordinal \n'Aertgeerts, K.' 1 \n'Skene, R.' 2 \n'Sogabe, S.' 3 \n# \n_citation.id primary \n_citation.title \n'Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.' \n_citation.journal_abbrev J.Biol.Chem. \n_citation.journal_volume 286 \n_citation.page_first 18756 \n_citation.page_last 18765 \n_citation.year 2011 \n_citation.journal_id_ASTM JBCHA3 \n_citation.country US \n_citation.journal_id_ISSN 0021-9258 \n_citation.journal_id_CSD 0071 \n_citation.book_publisher ? \n_citation.pdbx_database_id_PubMed 21454582 \n_citation.pdbx_database_id_DOI 10.1074/jbc.M110.206193 \n# \nloop_\n_citation_author.citation_id \n_citation_author.name \n_citation_author.ordinal \nprimary 'Aertgeerts, K.' 1 \nprimary 'Skene, R.' 2 \nprimary 'Yano, J.' 3 \nprimary 'Sang, B.C.' 4 \nprimary 'Zou, H.' 5 \nprimary 'Snell, G.' 6 \nprimary 'Jennings, A.' 7 \nprimary 'Iwamoto, K.' 8 \nprimary 'Habuka, N.' 9 \nprimary 'Hirokawa, A.' 10 \nprimary 'Ishikawa, T.' 11 \nprimary 'Tanaka, T.' 12 \nprimary 'Miki, H.' 13 \nprimary 'Ohta, Y.' 14 \nprimary 'Sogabe, S.' 15 \n# \n_cell.entry_id 3POZ \n_cell.length_a 46.806 \n_cell.length_b 68.881 \n_cell.length_c 104.558 \n_cell.angle_alpha 90.00 \n_cell.angle_beta 90.00 \n_cell.angle_gamma 90.00 \n_cell.Z_PDB 4 \n_cell.pdbx_unique_axis ? \n_cell.length_a_esd ? \n_cell.length_b_esd ? \n_cell.length_c_esd ? \n_cell.angle_alpha_esd ? \n_cell.angle_beta_esd ? \n_cell.angle_gamma_esd ? \n# \n_symmetry.entry_id 3POZ \n_symmetry.space_group_name_H-M 'P 21 21 21' \n_symmetry.pdbx_full_space_group_name_H-M ? \n_symmetry.cell_setting ? \n_symmetry.Int_Tables_number 19 \n_symmetry.space_group_name_Hall ? \n# \nloop_\n_entity.id \n_entity.type \n_entity.src_method \n_entity.pdbx_description \n_entity.formula_weight \n_entity.pdbx_number_of_molecules \n_entity.pdbx_ec \n_entity.pdbx_mutation \n_entity.pdbx_fragment \n_entity.details \n1 polymer man 'Epidermal growth factor receptor' 37304.129 1 2.7.10.1 ? 'Residues 606-1022' ? \n2 non-polymer syn 'SULFATE ION' 96.063 3 ? ? ? ? \n3 non-polymer syn \n'N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide' \n547.957 1 ? ? ? ? \n4 water nat water 18.015 126 ? ? ? ? \n# \n_entity_keywords.entity_id 1 \n_entity_keywords.text polypeptide \n# \n_entity_name_com.entity_id 1 \n_entity_name_com.name 'Proto-oncogene c-ErbB-1, Receptor tyrosine-protein kinase erbB-1' \n# \n_entity_poly.entity_id 1 \n_entity_poly.type 'polypeptide(L)' \n_entity_poly.nstd_linkage no \n_entity_poly.nstd_monomer no \n_entity_poly.pdbx_seq_one_letter_code \n;GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVC\nRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITD\nFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQ\nPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADE\nYLIPQQG\n;\n_entity_poly.pdbx_seq_one_letter_code_can \n;GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVC\nRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITD\nFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQ\nPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADE\nYLIPQQG\n;\n_entity_poly.pdbx_strand_id A \n_entity_poly.pdbx_target_identifier ? \n# \nloop_\n_entity_poly_seq.entity_id \n_entity_poly_seq.num \n_entity_poly_seq.mon_id \n_entity_poly_seq.hetero \n1 1 GLY n \n1 2 GLU n \n1 3 ALA n \n1 4 PRO n \n1 5 ASN n \n1 6 GLN n \n1 7 ALA n \n1 8 LEU n \n1 9 LEU n \n1 10 ARG n \n1 11 ILE n \n1 12 LEU n \n1 13 LYS n \n1 14 GLU n \n1 15 THR n \n1 16 GLU n \n1 17 PHE n \n1 18 LYS n \n1 19 LYS n \n1 20 ILE n \n1 21 LYS n \n1 22 VAL n \n1 23 LEU n \n1 24 GLY n \n1 25 SER n \n1 26 GLY n \n1 27 ALA n \n1 28 PHE n \n1 29 GLY n \n1 30 THR n \n1 31 VAL n \n1 32 TYR n \n1 33 LYS n \n1 34 GLY n \n1 35 LEU n \n1 36 TRP n \n1 37 ILE n \n1 38 PRO n \n1 39 GLU n \n1 40 GLY n \n1 41 GLU n \n1 42 LYS n \n1 43 VAL n \n1 44 LYS n \n1 45 ILE n \n1 46 PRO n \n1 47 VAL n \n1 48 ALA n \n1 49 ILE n \n1 50 LYS n \n1 51 GLU n \n1 52 LEU n \n1 53 ARG n \n1 54 GLU n \n1 55 ALA n \n1 56 THR n \n1 57 SER n \n1 58 PRO n \n1 59 LYS n \n1 60 ALA n \n1 61 ASN n \n1 62 LYS n \n1 63 GLU n \n1 64 ILE n \n1 65 LEU n \n1 66 ASP n \n1 67 GLU n \n1 68 ALA n \n1 69 TYR n \n1 70 VAL n \n1 71 MET n \n1 72 ALA n \n1 73 SER n \n1 74 VAL n \n1 75 ASP n \n1 76 ASN n \n1 77 PRO n \n1 78 HIS n \n1 79 VAL n \n1 80 CYS n \n1 81 ARG n \n1 82 LEU n \n1 83 LEU n \n1 84 GLY n \n1 85 ILE n \n1 86 CYS n \n1 87 LEU n \n1 88 THR n \n1 89 SER n \n1 90 THR n \n1 91 VAL n \n1 92 GLN n \n1 93 LEU n \n1 94 ILE n \n1 95 THR n \n1 96 GLN n \n1 97 LEU n \n1 98 MET n \n1 99 PRO n \n1 100 PHE n \n1 101 GLY n \n1 102 CYS n \n1 103 LEU n \n1 104 LEU n \n1 105 ASP n \n1 106 TYR n \n1 107 VAL n \n1 108 ARG n \n1 109 GLU n \n1 110 HIS n \n1 111 LYS n \n1 112 ASP n \n1 113 ASN n \n1 114 ILE n \n1 115 GLY n \n1 116 SER n \n1 117 GLN n \n1 118 TYR n \n1 119 LEU n \n1 120 LEU n \n1 121 ASN n \n1 122 TRP n \n1 123 CYS n \n1 124 VAL n \n1 125 GLN n \n1 126 ILE n \n1 127 ALA n \n1 128 LYS n \n1 129 GLY n \n1 130 MET n \n1 131 ASN n \n1 132 TYR n \n1 133 LEU n \n1 134 GLU n \n1 135 ASP n \n1 136 ARG n \n1 137 ARG n \n1 138 LEU n \n1 139 VAL n \n1 140 HIS n \n1 141 ARG n \n1 142 ASP n \n1 143 LEU n \n1 144 ALA n \n1 145 ALA n \n1 146 ARG n \n1 147 ASN n \n1 148 VAL n \n1 149 LEU n \n1 150 VAL n \n1 151 LYS n \n1 152 THR n \n1 153 PRO n \n1 154 GLN n \n1 155 HIS n \n1 156 VAL n \n1 157 LYS n \n1 158 ILE n \n1 159 THR n \n1 160 ASP n \n1 161 PHE n \n1 162 GLY n \n1 163 LEU n \n1 164 ALA n \n1 165 LYS n \n1 166 LEU n \n1 167 LEU n \n1 168 GLY n \n1 169 ALA n \n1 170 GLU n \n1 171 GLU n \n1 172 LYS n \n1 173 GLU n \n1 174 TYR n \n1 175 HIS n \n1 176 ALA n \n1 177 GLU n \n1 178 GLY n \n1 179 GLY n \n1 180 LYS n \n1 181 VAL n \n1 182 PRO n \n1 183 ILE n \n1 184 LYS n \n1 185 TRP n \n1 186 MET n \n1 187 ALA n \n1 188 LEU n \n1 189 GLU n \n1 190 SER n \n1 191 ILE n \n1 192 LEU n \n1 193 HIS n \n1 194 ARG n \n1 195 ILE n \n1 196 TYR n \n1 197 THR n \n1 198 HIS n \n1 199 GLN n \n1 200 SER n \n1 201 ASP n \n1 202 VAL n \n1 203 TRP n \n1 204 SER n \n1 205 TYR n \n1 206 GLY n \n1 207 VAL n \n1 208 THR n \n1 209 VAL n \n1 210 TRP n \n1 211 GLU n \n1 212 LEU n \n1 213 MET n \n1 214 THR n \n1 215 PHE n \n1 216 GLY n \n1 217 SER n \n1 218 LYS n \n1 219 PRO n \n1 220 TYR n \n1 221 ASP n \n1 222 GLY n \n1 223 ILE n \n1 224 PRO n \n1 225 ALA n \n1 226 SER n \n1 227 GLU n \n1 228 ILE n \n1 229 SER n \n1 230 SER n \n1 231 ILE n \n1 232 LEU n \n1 233 GLU n \n1 234 LYS n \n1 235 GLY n \n1 236 GLU n \n1 237 ARG n \n1 238 LEU n \n1 239 PRO n \n1 240 GLN n \n1 241 PRO n \n1 242 PRO n \n1 243 ILE n \n1 244 CYS n \n1 245 THR n \n1 246 ILE n \n1 247 ASP n \n1 248 VAL n \n1 249 TYR n \n1 250 MET n \n1 251 ILE n \n1 252 MET n \n1 253 VAL n \n1 254 LYS n \n1 255 CYS n \n1 256 TRP n \n1 257 MET n \n1 258 ILE n \n1 259 ASP n \n1 260 ALA n \n1 261 ASP n \n1 262 SER n \n1 263 ARG n \n1 264 PRO n \n1 265 LYS n \n1 266 PHE n \n1 267 ARG n \n1 268 GLU n \n1 269 LEU n \n1 270 ILE n \n1 271 ILE n \n1 272 GLU n \n1 273 PHE n \n1 274 SER n \n1 275 LYS n \n1 276 MET n \n1 277 ALA n \n1 278 ARG n \n1 279 ASP n \n1 280 PRO n \n1 281 GLN n \n1 282 ARG n \n1 283 TYR n \n1 284 LEU n \n1 285 VAL n \n1 286 ILE n \n1 287 GLN n \n1 288 GLY n \n1 289 ASP n \n1 290 GLU n \n1 291 ARG n \n1 292 MET n \n1 293 HIS n \n1 294 LEU n \n1 295 PRO n \n1 296 SER n \n1 297 PRO n \n1 298 THR n \n1 299 ASP n \n1 300 SER n \n1 301 ASN n \n1 302 PHE n \n1 303 TYR n \n1 304 ARG n \n1 305 ALA n \n1 306 LEU n \n1 307 MET n \n1 308 ASP n \n1 309 GLU n \n1 310 GLU n \n1 311 ASP n \n1 312 MET n \n1 313 ASP n \n1 314 ASP n \n1 315 VAL n \n1 316 VAL n \n1 317 ASP n \n1 318 ALA n \n1 319 ASP n \n1 320 GLU n \n1 321 TYR n \n1 322 LEU n \n1 323 ILE n \n1 324 PRO n \n1 325 GLN n \n1 326 GLN n \n1 327 GLY n \n# \n_entity_src_gen.entity_id 1 \n_entity_src_gen.pdbx_src_id 1 \n_entity_src_gen.pdbx_alt_source_flag sample \n_entity_src_gen.pdbx_seq_type ? \n_entity_src_gen.pdbx_beg_seq_num ? \n_entity_src_gen.pdbx_end_seq_num ? \n_entity_src_gen.gene_src_common_name human \n_entity_src_gen.gene_src_genus ? \n_entity_src_gen.pdbx_gene_src_gene 'EGFR, ERBB1' \n_entity_src_gen.gene_src_species ? \n_entity_src_gen.gene_src_strain ? \n_entity_src_gen.gene_src_tissue ? \n_entity_src_gen.gene_src_tissue_fraction ? \n_entity_src_gen.gene_src_details ? \n_entity_src_gen.pdbx_gene_src_fragment ? \n_entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' \n_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 \n_entity_src_gen.pdbx_gene_src_variant ? \n_entity_src_gen.pdbx_gene_src_cell_line ? \n_entity_src_gen.pdbx_gene_src_atcc ? \n_entity_src_gen.pdbx_gene_src_organ ? \n_entity_src_gen.pdbx_gene_src_organelle ? \n_entity_src_gen.pdbx_gene_src_cell ? \n_entity_src_gen.pdbx_gene_src_cellular_location ? \n_entity_src_gen.host_org_common_name ? \n_entity_src_gen.pdbx_host_org_scientific_name 'Spodoptera frugiperda' \n_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 7118 \n_entity_src_gen.host_org_genus ? \n_entity_src_gen.pdbx_host_org_gene ? \n_entity_src_gen.pdbx_host_org_organ ? \n_entity_src_gen.host_org_species ? \n_entity_src_gen.pdbx_host_org_tissue ? \n_entity_src_gen.pdbx_host_org_tissue_fraction ? \n_entity_src_gen.pdbx_host_org_strain Sf9 \n_entity_src_gen.pdbx_host_org_variant ? \n_entity_src_gen.pdbx_host_org_cell_line ? \n_entity_src_gen.pdbx_host_org_atcc ? \n_entity_src_gen.pdbx_host_org_culture_collection ? \n_entity_src_gen.pdbx_host_org_cell ? \n_entity_src_gen.pdbx_host_org_organelle ? \n_entity_src_gen.pdbx_host_org_cellular_location ? \n_entity_src_gen.pdbx_host_org_vector_type BACULOVIRUS \n_entity_src_gen.pdbx_host_org_vector ? \n_entity_src_gen.host_org_details ? \n_entity_src_gen.expression_system_id ? \n_entity_src_gen.plasmid_name pFastBacHT \n_entity_src_gen.plasmid_details ? \n_entity_src_gen.pdbx_description ? \n# \n_struct_ref.id 1 \n_struct_ref.db_name UNP \n_struct_ref.db_code EGFR_HUMAN \n_struct_ref.entity_id 1 \n_struct_ref.pdbx_seq_one_letter_code \n;GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVC\nRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITD\nFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQ\nPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADE\nYLIPQQG\n;\n_struct_ref.pdbx_align_begin 696 \n_struct_ref.pdbx_db_accession P00533 \n_struct_ref.pdbx_db_isoform ? \n# \n_struct_ref_seq.align_id 1 \n_struct_ref_seq.ref_id 1 \n_struct_ref_seq.pdbx_PDB_id_code 3POZ \n_struct_ref_seq.pdbx_strand_id A \n_struct_ref_seq.seq_align_beg 1 \n_struct_ref_seq.pdbx_seq_align_beg_ins_code ? \n_struct_ref_seq.seq_align_end 327 \n_struct_ref_seq.pdbx_seq_align_end_ins_code ? \n_struct_ref_seq.pdbx_db_accession P00533 \n_struct_ref_seq.db_align_beg 696 \n_struct_ref_seq.pdbx_db_align_beg_ins_code ? \n_struct_ref_seq.db_align_end 1022 \n_struct_ref_seq.pdbx_db_align_end_ins_code ? \n_struct_ref_seq.pdbx_auth_seq_align_beg 696 \n_struct_ref_seq.pdbx_auth_seq_align_end 1022 \n# \nloop_\n_chem_comp.id \n_chem_comp.type \n_chem_comp.mon_nstd_flag \n_chem_comp.name \n_chem_comp.pdbx_synonyms \n_chem_comp.formula \n_chem_comp.formula_weight \n03P non-polymer . \n'N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide' \nTAK-285 'C26 H25 Cl F3 N5 O3' 547.957 \nALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 \nARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 \nASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 \nASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 \nCYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 \nGLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 \nGLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 \nGLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 \nHIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 \nHOH non-polymer . WATER ? 'H2 O' 18.015 \nILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 \nLEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 \nLYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 \nMET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 \nPHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 \nPRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 \nSER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 \nSO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063 \nTHR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 \nTRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 \nTYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 \nVAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 \n# \n_exptl.entry_id 3POZ \n_exptl.method 'X-RAY DIFFRACTION' \n_exptl.crystals_number 1 \n# \n_exptl_crystal.id 1 \n_exptl_crystal.density_meas ? \n_exptl_crystal.density_Matthews 2.25 \n_exptl_crystal.density_percent_sol 45.28 \n_exptl_crystal.description ? \n_exptl_crystal.F_000 ? \n_exptl_crystal.preparation ? \n# \n_exptl_crystal_grow.crystal_id 1 \n_exptl_crystal_grow.method ? \n_exptl_crystal_grow.temp 293 \n_exptl_crystal_grow.temp_details ? \n_exptl_crystal_grow.pH 6.5 \n_exptl_crystal_grow.pdbx_pH_range ? \n_exptl_crystal_grow.pdbx_details 'pH 6.5, hanging drop vapor diffusion, temperature 20K, temperature 293K' \n# \nloop_\n_exptl_crystal_grow_comp.crystal_id \n_exptl_crystal_grow_comp.id \n_exptl_crystal_grow_comp.sol_id \n_exptl_crystal_grow_comp.name \n_exptl_crystal_grow_comp.conc \n_exptl_crystal_grow_comp.volume \n_exptl_crystal_grow_comp.details \n1 1 1 'Tris pH 8.0' '20 mM' ? ? \n1 2 1 DTT '5 mM' ? ? \n1 3 2 'Bis-Tris pH 6.5' '0.1 M' ? ? \n1 4 2 Li2SO4 '0.2 M' ? ? \n1 5 2 'PEG 3350' 20% ? ? \n# \n_diffrn.id 1 \n_diffrn.ambient_temp 100.0 \n_diffrn.ambient_temp_details ? \n_diffrn.crystal_id 1 \n# \n_diffrn_detector.diffrn_id 1 \n_diffrn_detector.detector CCD \n_diffrn_detector.type 'ADSC QUANTUM 315' \n_diffrn_detector.pdbx_collection_date 2007-07-12 \n_diffrn_detector.details ? \n# \n_diffrn_radiation.diffrn_id 1 \n_diffrn_radiation.wavelength_id 1 \n_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M \n_diffrn_radiation.monochromator ? \n_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' \n_diffrn_radiation.pdbx_scattering_type x-ray \n# \n_diffrn_radiation_wavelength.id 1 \n_diffrn_radiation_wavelength.wavelength . \n_diffrn_radiation_wavelength.wt 1.0 \n# \n_diffrn_source.diffrn_id 1 \n_diffrn_source.source SYNCHROTRON \n_diffrn_source.type 'SPRING-8 BEAMLINE BL41XU' \n_diffrn_source.pdbx_synchrotron_site SPring-8 \n_diffrn_source.pdbx_synchrotron_beamline BL41XU \n_diffrn_source.pdbx_wavelength ? \n_diffrn_source.pdbx_wavelength_list ? \n# \n_reflns.entry_id 3POZ \n_reflns.observed_criterion_sigma_I ? \n_reflns.observed_criterion_sigma_F ? \n_reflns.d_resolution_low 50.000 \n_reflns.d_resolution_high 1.500 \n_reflns.number_obs 53697 \n_reflns.number_all ? \n_reflns.percent_possible_obs 97.8 \n_reflns.pdbx_Rmerge_I_obs 0.04800 \n_reflns.pdbx_Rsym_value ? \n_reflns.pdbx_netI_over_sigmaI 14.0000 \n_reflns.B_iso_Wilson_estimate ? \n_reflns.pdbx_redundancy 5.020 \n_reflns.R_free_details ? \n_reflns.limit_h_max ? \n_reflns.limit_h_min ? \n_reflns.limit_k_max ? \n_reflns.limit_k_min ? \n_reflns.limit_l_max ? \n_reflns.limit_l_min ? \n_reflns.observed_criterion_F_max ? \n_reflns.observed_criterion_F_min ? \n_reflns.pdbx_chi_squared ? \n_reflns.pdbx_scaling_rejects ? \n_reflns.pdbx_ordinal 1 \n_reflns.pdbx_diffrn_id 1 \n# \n_reflns_shell.d_res_high 1.50 \n_reflns_shell.d_res_low 1.55 \n_reflns_shell.percent_possible_all 99.2 \n_reflns_shell.Rmerge_I_obs 0.58300 \n_reflns_shell.pdbx_Rsym_value ? \n_reflns_shell.meanI_over_sigI_obs 2.400 \n_reflns_shell.pdbx_redundancy 4.58 \n_reflns_shell.percent_possible_obs ? \n_reflns_shell.number_unique_all ? \n_reflns_shell.number_measured_all ? \n_reflns_shell.number_measured_obs ? \n_reflns_shell.number_unique_obs ? \n_reflns_shell.pdbx_chi_squared ? \n_reflns_shell.pdbx_ordinal 1 \n_reflns_shell.pdbx_diffrn_id 1 \n# \n_refine.pdbx_refine_id 'X-RAY DIFFRACTION' \n_refine.entry_id 3POZ \n_refine.ls_number_reflns_obs 50707 \n_refine.ls_number_reflns_all ? \n_refine.pdbx_ls_sigma_I ? \n_refine.pdbx_ls_sigma_F ? \n_refine.pdbx_data_cutoff_high_absF ? \n_refine.pdbx_data_cutoff_low_absF ? \n_refine.pdbx_data_cutoff_high_rms_absF ? \n_refine.ls_d_res_low 50.00 \n_refine.ls_d_res_high 1.50 \n_refine.ls_percent_reflns_obs 97.2 \n_refine.ls_R_factor_obs 0.220 \n_refine.ls_R_factor_all ? \n_refine.ls_R_factor_R_work 0.219 \n_refine.ls_R_factor_R_free 0.243 \n_refine.ls_R_factor_R_free_error ? \n_refine.ls_R_factor_R_free_error_details ? \n_refine.ls_percent_reflns_R_free 5.100 \n_refine.ls_number_reflns_R_free 2713 \n_refine.ls_number_parameters ? \n_refine.ls_number_restraints ? \n_refine.occupancy_min ? \n_refine.occupancy_max ? \n_refine.correlation_coeff_Fo_to_Fc 0.957 \n_refine.correlation_coeff_Fo_to_Fc_free 0.950 \n_refine.B_iso_mean 36.52 \n_refine.aniso_B[1][1] 0.92000 \n_refine.aniso_B[2][2] 0.27000 \n_refine.aniso_B[3][3] -1.19000 \n_refine.aniso_B[1][2] 0.00000 \n_refine.aniso_B[1][3] 0.00000 \n_refine.aniso_B[2][3] 0.00000 \n_refine.solvent_model_details MASK \n_refine.solvent_model_param_ksol ? \n_refine.solvent_model_param_bsol ? \n_refine.pdbx_solvent_vdw_probe_radii 1.40 \n_refine.pdbx_solvent_ion_probe_radii 0.80 \n_refine.pdbx_solvent_shrinkage_radii 0.80 \n_refine.pdbx_ls_cross_valid_method THROUGHOUT \n_refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING' \n_refine.pdbx_starting_model 'PDB ID 1XKK' \n_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' \n_refine.pdbx_isotropic_thermal_model ? \n_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' \n_refine.pdbx_stereochem_target_val_spec_case ? \n_refine.pdbx_R_Free_selection_details RANDOM \n_refine.pdbx_overall_ESU_R_Free 0.084 \n_refine.overall_SU_ML ? \n_refine.pdbx_overall_phase_error ? \n_refine.overall_SU_B ? \n_refine.overall_SU_R_Cruickshank_DPI ? \n_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? \n_refine.pdbx_overall_SU_R_Blow_DPI ? \n_refine.pdbx_overall_SU_R_free_Blow_DPI ? \n_refine.ls_redundancy_reflns_obs ? \n_refine.pdbx_overall_ESU_R ? \n_refine.B_iso_min ? \n_refine.B_iso_max ? \n_refine.overall_SU_R_free ? \n_refine.ls_wR_factor_R_free ? \n_refine.ls_wR_factor_R_work ? \n_refine.overall_FOM_free_R_set ? \n_refine.overall_FOM_work_R_set ? \n_refine.pdbx_diffrn_id 1 \n_refine.pdbx_TLS_residual_ADP_flag ? \n# \n_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' \n_refine_hist.cycle_id LAST \n_refine_hist.pdbx_number_atoms_protein 2357 \n_refine_hist.pdbx_number_atoms_nucleic_acid 0 \n_refine_hist.pdbx_number_atoms_ligand 53 \n_refine_hist.number_atoms_solvent 126 \n_refine_hist.number_atoms_total 2536 \n_refine_hist.d_res_high 1.50 \n_refine_hist.d_res_low 50.00 \n# \nloop_\n_refine_ls_restr.type \n_refine_ls_restr.dev_ideal \n_refine_ls_restr.dev_ideal_target \n_refine_ls_restr.weight \n_refine_ls_restr.number \n_refine_ls_restr.pdbx_refine_id \n_refine_ls_restr.pdbx_restraint_function \nr_bond_refined_d 0.010 0.022 ? 2459 'X-RAY DIFFRACTION' ? \nr_bond_other_d ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_angle_refined_deg 1.240 2.000 ? 3331 'X-RAY DIFFRACTION' ? \nr_angle_other_deg ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_dihedral_angle_1_deg 5.271 5.000 ? 288 'X-RAY DIFFRACTION' ? \nr_dihedral_angle_2_deg 13.842 15.000 ? 446 'X-RAY DIFFRACTION' ? \nr_dihedral_angle_3_deg ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_dihedral_angle_4_deg ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_chiral_restr 0.076 0.200 ? 372 'X-RAY DIFFRACTION' ? \nr_gen_planes_refined 0.006 0.021 ? 1785 'X-RAY DIFFRACTION' ? \nr_gen_planes_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_nbd_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_nbd_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_nbtor_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_nbtor_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_xyhbond_nbd_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_xyhbond_nbd_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_metal_ion_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_metal_ion_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_symmetry_vdw_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_symmetry_vdw_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_symmetry_hbond_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_symmetry_hbond_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_symmetry_metal_ion_refined ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_symmetry_metal_ion_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_mcbond_it 1.740 2.000 ? 1464 'X-RAY DIFFRACTION' ? \nr_mcbond_other ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_mcangle_it 2.839 3.000 ? 2378 'X-RAY DIFFRACTION' ? \nr_scbond_it 3.930 4.000 ? 995 'X-RAY DIFFRACTION' ? \nr_scangle_it 6.088 6.000 ? 953 'X-RAY DIFFRACTION' ? \nr_rigid_bond_restr ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_sphericity_free ? ? ? ? 'X-RAY DIFFRACTION' ? \nr_sphericity_bonded ? ? ? ? 'X-RAY DIFFRACTION' ? \n# \n_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' \n_refine_ls_shell.pdbx_total_number_of_bins_used 20 \n_refine_ls_shell.d_res_high 1.50 \n_refine_ls_shell.d_res_low 1.54 \n_refine_ls_shell.number_reflns_R_work 3745 \n_refine_ls_shell.R_factor_R_work 0.3760 \n_refine_ls_shell.percent_reflns_obs ? \n_refine_ls_shell.R_factor_R_free 0.3860 \n_refine_ls_shell.R_factor_R_free_error ? \n_refine_ls_shell.percent_reflns_R_free ? \n_refine_ls_shell.number_reflns_R_free 183 \n_refine_ls_shell.number_reflns_all ? \n_refine_ls_shell.R_factor_all ? \n_refine_ls_shell.redundancy_reflns_obs ? \n_refine_ls_shell.number_reflns_obs ? \n# \n_struct.entry_id 3POZ \n_struct.title 'EGFR Kinase domain complexed with tak-285' \n_struct.pdbx_descriptor 'Epidermal growth factor receptor (E.C.2.7.10.1)' \n_struct.pdbx_model_details ? \n_struct.pdbx_CASP_flag ? \n_struct.pdbx_model_type_details ? \n# \n_struct_keywords.entry_id 3POZ \n_struct_keywords.pdbx_keywords 'TRANSFERASE/TRANSFERASE INHIBITOR' \n_struct_keywords.text \n;KINASE DOMAIN, ANTI-ONCOGENE, ATP-BINDING, CELL CYCLE, DISEASE MUTATION, GLYCOPROTEIN, MEMBRANE, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN, RECEPTOR, SECRETED, TRANSFERASE, TRANSMEMBRANE, TYROSINE-PROTEIN KINASE, TRANSFERASE-TRANSFERASE INHIBITOR complex\n;\n# \nloop_\n_struct_asym.id \n_struct_asym.pdbx_blank_PDB_chainid_flag \n_struct_asym.pdbx_modified \n_struct_asym.entity_id \n_struct_asym.details \nA N N 1 ? \nB N N 2 ? \nC N N 2 ? \nD N N 2 ? \nE N N 3 ? \nF N N 4 ? \n# \n_struct_biol.id 1 \n_struct_biol.details ? \n# \nloop_\n_struct_conf.conf_type_id \n_struct_conf.id \n_struct_conf.pdbx_PDB_helix_id \n_struct_conf.beg_label_comp_id \n_struct_conf.beg_label_asym_id \n_struct_conf.beg_label_seq_id \n_struct_conf.pdbx_beg_PDB_ins_code \n_struct_conf.end_label_comp_id \n_struct_conf.end_label_asym_id \n_struct_conf.end_label_seq_id \n_struct_conf.pdbx_end_PDB_ins_code \n_struct_conf.beg_auth_comp_id \n_struct_conf.beg_auth_asym_id \n_struct_conf.beg_auth_seq_id \n_struct_conf.end_auth_comp_id \n_struct_conf.end_auth_asym_id \n_struct_conf.end_auth_seq_id \n_struct_conf.pdbx_PDB_helix_class \n_struct_conf.details \n_struct_conf.pdbx_PDB_helix_length \nHELX_P HELX_P1 1 LYS A 13 ? THR A 15 ? LYS A 708 THR A 710 5 ? 3 \nHELX_P HELX_P2 2 ALA A 60 ? VAL A 74 ? ALA A 755 VAL A 769 1 ? 15 \nHELX_P HELX_P3 3 CYS A 102 ? HIS A 110 ? CYS A 797 HIS A 805 1 ? 9 \nHELX_P HELX_P4 4 GLY A 115 ? ARG A 136 ? GLY A 810 ARG A 831 1 ? 22 \nHELX_P HELX_P5 5 ALA A 144 ? ARG A 146 ? ALA A 839 ARG A 841 5 ? 3 \nHELX_P HELX_P6 6 GLY A 162 ? GLY A 168 ? GLY A 857 GLY A 863 1 ? 7 \nHELX_P HELX_P7 7 PRO A 182 ? MET A 186 ? PRO A 877 MET A 881 5 ? 5 \nHELX_P HELX_P8 8 ALA A 187 ? ARG A 194 ? ALA A 882 ARG A 889 1 ? 8 \nHELX_P HELX_P9 9 THR A 197 ? THR A 214 ? THR A 892 THR A 909 1 ? 18 \nHELX_P HELX_P10 10 PRO A 224 ? SER A 226 ? PRO A 919 SER A 921 5 ? 3 \nHELX_P HELX_P11 11 GLU A 227 ? LYS A 234 ? GLU A 922 LYS A 929 1 ? 8 \nHELX_P HELX_P12 12 THR A 245 ? TRP A 256 ? THR A 940 TRP A 951 1 ? 12 \nHELX_P HELX_P13 13 ASP A 259 ? ARG A 263 ? ASP A 954 ARG A 958 5 ? 5 \nHELX_P HELX_P14 14 LYS A 265 ? ARG A 278 ? LYS A 960 ARG A 973 1 ? 14 \nHELX_P HELX_P15 15 ASP A 279 ? LEU A 284 ? ASP A 974 LEU A 979 1 ? 6 \nHELX_P HELX_P16 16 GLY A 288 ? MET A 292 ? GLY A 983 MET A 987 5 ? 5 \nHELX_P HELX_P17 17 SER A 300 ? ASP A 308 ? SER A 995 ASP A 1003 1 ? 9 \nHELX_P HELX_P18 18 ASP A 317 ? LEU A 322 ? ASP A 1012 LEU A 1017 1 ? 6 \n# \n_struct_conf_type.id HELX_P \n_struct_conf_type.criteria ? \n_struct_conf_type.reference ? \n# \nloop_\n_struct_sheet.id \n_struct_sheet.type \n_struct_sheet.number_strands \n_struct_sheet.details \nA ? 6 ? \nB ? 2 ? \n# \nloop_\n_struct_sheet_order.sheet_id \n_struct_sheet_order.range_id_1 \n_struct_sheet_order.range_id_2 \n_struct_sheet_order.offset \n_struct_sheet_order.sense \nA 1 2 ? parallel \nA 2 3 ? anti-parallel \nA 3 4 ? anti-parallel \nA 4 5 ? anti-parallel \nA 5 6 ? anti-parallel \nB 1 2 ? anti-parallel \n# \nloop_\n_struct_sheet_range.sheet_id \n_struct_sheet_range.id \n_struct_sheet_range.beg_label_comp_id \n_struct_sheet_range.beg_label_asym_id \n_struct_sheet_range.beg_label_seq_id \n_struct_sheet_range.pdbx_beg_PDB_ins_code \n_struct_sheet_range.end_label_comp_id \n_struct_sheet_range.end_label_asym_id \n_struct_sheet_range.end_label_seq_id \n_struct_sheet_range.pdbx_end_PDB_ins_code \n_struct_sheet_range.beg_auth_comp_id \n_struct_sheet_range.beg_auth_asym_id \n_struct_sheet_range.beg_auth_seq_id \n_struct_sheet_range.end_auth_comp_id \n_struct_sheet_range.end_auth_asym_id \n_struct_sheet_range.end_auth_seq_id \nA 1 ARG A 10 ? ILE A 11 ? ARG A 705 ILE A 706 \nA 2 LEU A 82 ? LEU A 87 ? LEU A 777 LEU A 782 \nA 3 VAL A 91 ? GLN A 96 ? VAL A 786 GLN A 791 \nA 4 ILE A 45 ? GLU A 51 ? ILE A 740 GLU A 746 \nA 5 GLY A 29 ? TRP A 36 ? GLY A 724 TRP A 731 \nA 6 PHE A 17 ? GLY A 26 ? PHE A 712 GLY A 721 \nB 1 VAL A 148 ? THR A 152 ? VAL A 843 THR A 847 \nB 2 HIS A 155 ? ILE A 158 ? HIS A 850 ILE A 853 \n# \nloop_\n_pdbx_struct_sheet_hbond.sheet_id \n_pdbx_struct_sheet_hbond.range_id_1 \n_pdbx_struct_sheet_hbond.range_id_2 \n_pdbx_struct_sheet_hbond.range_1_label_atom_id \n_pdbx_struct_sheet_hbond.range_1_label_comp_id \n_pdbx_struct_sheet_hbond.range_1_label_asym_id \n_pdbx_struct_sheet_hbond.range_1_label_seq_id \n_pdbx_struct_sheet_hbond.range_1_PDB_ins_code \n_pdbx_struct_sheet_hbond.range_1_auth_atom_id \n_pdbx_struct_sheet_hbond.range_1_auth_comp_id \n_pdbx_struct_sheet_hbond.range_1_auth_asym_id \n_pdbx_struct_sheet_hbond.range_1_auth_seq_id \n_pdbx_struct_sheet_hbond.range_2_label_atom_id \n_pdbx_struct_sheet_hbond.range_2_label_comp_id \n_pdbx_struct_sheet_hbond.range_2_label_asym_id \n_pdbx_struct_sheet_hbond.range_2_label_seq_id \n_pdbx_struct_sheet_hbond.range_2_PDB_ins_code \n_pdbx_struct_sheet_hbond.range_2_auth_atom_id \n_pdbx_struct_sheet_hbond.range_2_auth_comp_id \n_pdbx_struct_sheet_hbond.range_2_auth_asym_id \n_pdbx_struct_sheet_hbond.range_2_auth_seq_id \nA 1 2 N ARG A 10 ? N ARG A 705 O ILE A 85 ? O ILE A 780 \nA 2 3 N GLY A 84 ? N GLY A 779 O ILE A 94 ? O ILE A 789 \nA 3 4 O THR A 95 ? O THR A 790 N ALA A 48 ? N ALA A 743 \nA 4 5 O VAL A 47 ? O VAL A 742 N GLY A 34 ? N GLY A 729 \nA 5 6 O LYS A 33 ? O LYS A 728 N LYS A 21 ? N LYS A 716 \nB 1 2 N LEU A 149 ? N LEU A 844 O LYS A 157 ? O LYS A 852 \n# \nloop_\n_struct_site.id \n_struct_site.pdbx_evidence_code \n_struct_site.pdbx_auth_asym_id \n_struct_site.pdbx_auth_comp_id \n_struct_site.pdbx_auth_seq_id \n_struct_site.pdbx_auth_ins_code \n_struct_site.pdbx_num_residues \n_struct_site.details \nAC1 Software ? ? ? ? 4 'BINDING SITE FOR RESIDUE SO4 A 1' \nAC2 Software ? ? ? ? 7 'BINDING SITE FOR RESIDUE SO4 A 2' \nAC3 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE SO4 A 3' \nAC4 Software ? ? ? ? 19 'BINDING SITE FOR RESIDUE 03P A 1023' \n# \nloop_\n_struct_site_gen.id \n_struct_site_gen.site_id \n_struct_site_gen.pdbx_num_res \n_struct_site_gen.label_comp_id \n_struct_site_gen.label_asym_id \n_struct_site_gen.label_seq_id \n_struct_site_gen.pdbx_auth_ins_code \n_struct_site_gen.auth_comp_id \n_struct_site_gen.auth_asym_id \n_struct_site_gen.auth_seq_id \n_struct_site_gen.label_atom_id \n_struct_site_gen.label_alt_id \n_struct_site_gen.symmetry \n_struct_site_gen.details \n1 AC1 4 HOH F . ? HOH A 18 . ? 1_555 ? \n2 AC1 4 ARG A 108 ? ARG A 803 . ? 1_555 ? \n3 AC1 4 LYS A 218 ? LYS A 913 . ? 1_555 ? \n4 AC1 4 ARG A 282 ? ARG A 977 . ? 3_655 ? \n5 AC2 7 HOH F . ? HOH A 84 . ? 1_555 ? \n6 AC2 7 HOH F . ? HOH A 85 . ? 1_555 ? \n7 AC2 7 HIS A 110 ? HIS A 805 . ? 1_555 ? \n8 AC2 7 PRO A 295 ? PRO A 990 . ? 1_555 ? \n9 AC2 7 SER A 300 ? SER A 995 . ? 1_555 ? \n10 AC2 7 ASN A 301 ? ASN A 996 . ? 1_555 ? \n11 AC2 7 PHE A 302 ? PHE A 997 . ? 1_555 ? \n12 AC3 6 ARG A 137 ? ARG A 832 . ? 1_555 ? \n13 AC3 6 LEU A 138 ? LEU A 833 . ? 1_555 ? \n14 AC3 6 VAL A 139 ? VAL A 834 . ? 1_555 ? \n15 AC3 6 ARG A 141 ? ARG A 836 . ? 1_555 ? \n16 AC3 6 LYS A 165 ? LYS A 860 . ? 1_555 ? \n17 AC3 6 HIS A 193 ? HIS A 888 . ? 4_455 ? \n18 AC4 19 HOH F . ? HOH A 14 . ? 1_555 ? \n19 AC4 19 HOH F . ? HOH A 78 . ? 1_555 ? \n20 AC4 19 VAL A 31 ? VAL A 726 . ? 1_555 ? \n21 AC4 19 ALA A 48 ? ALA A 743 . ? 1_555 ? \n22 AC4 19 LYS A 50 ? LYS A 745 . ? 1_555 ? \n23 AC4 19 MET A 71 ? MET A 766 . ? 1_555 ? \n24 AC4 19 CYS A 80 ? CYS A 775 . ? 1_555 ? \n25 AC4 19 ARG A 81 ? ARG A 776 . ? 1_555 ? \n26 AC4 19 LEU A 82 ? LEU A 777 . ? 1_555 ? \n27 AC4 19 LEU A 93 ? LEU A 788 . ? 1_555 ? \n28 AC4 19 THR A 95 ? THR A 790 . ? 1_555 ? \n29 AC4 19 GLN A 96 ? GLN A 791 . ? 1_555 ? \n30 AC4 19 MET A 98 ? MET A 793 . ? 1_555 ? \n31 AC4 19 ARG A 146 ? ARG A 841 . ? 1_555 ? \n32 AC4 19 ASN A 147 ? ASN A 842 . ? 1_555 ? \n33 AC4 19 LEU A 149 ? LEU A 844 . ? 1_555 ? \n34 AC4 19 THR A 159 ? THR A 854 . ? 1_555 ? \n35 AC4 19 ASP A 160 ? ASP A 855 . ? 1_555 ? \n36 AC4 19 PHE A 161 ? PHE A 856 . ? 1_555 ? \n# \n_database_PDB_matrix.entry_id 3POZ \n_database_PDB_matrix.origx[1][1] 1.000000 \n_database_PDB_matrix.origx[1][2] 0.000000 \n_database_PDB_matrix.origx[1][3] 0.000000 \n_database_PDB_matrix.origx[2][1] 0.000000 \n_database_PDB_matrix.origx[2][2] 1.000000 \n_database_PDB_matrix.origx[2][3] 0.000000 \n_database_PDB_matrix.origx[3][1] 0.000000 \n_database_PDB_matrix.origx[3][2] 0.000000 \n_database_PDB_matrix.origx[3][3] 1.000000 \n_database_PDB_matrix.origx_vector[1] 0.00000 \n_database_PDB_matrix.origx_vector[2] 0.00000 \n_database_PDB_matrix.origx_vector[3] 0.00000 \n# \n_atom_sites.entry_id 3POZ \n_atom_sites.fract_transf_matrix[1][1] 0.021365 \n_atom_sites.fract_transf_matrix[1][2] 0.000000 \n_atom_sites.fract_transf_matrix[1][3] 0.000000 \n_atom_sites.fract_transf_matrix[2][1] 0.000000 \n_atom_sites.fract_transf_matrix[2][2] 0.014518 \n_atom_sites.fract_transf_matrix[2][3] 0.000000 \n_atom_sites.fract_transf_matrix[3][1] 0.000000 \n_atom_sites.fract_transf_matrix[3][2] 0.000000 \n_atom_sites.fract_transf_matrix[3][3] 0.009564 \n_atom_sites.fract_transf_vector[1] 0.00000 \n_atom_sites.fract_transf_vector[2] 0.00000 \n_atom_sites.fract_transf_vector[3] 0.00000 \n# \nloop_\n_atom_type.symbol \nC \nCL \nF \nN \nO \nS \n# \nloop_\n_atom_site.group_PDB \n_atom_site.id \n_atom_site.type_symbol \n_atom_site.label_atom_id \n_atom_site.label_alt_id \n_atom_site.label_comp_id \n_atom_site.label_asym_id \n_atom_site.label_entity_id \n_atom_site.label_seq_id \n_atom_site.pdbx_PDB_ins_code \n_atom_site.Cartn_x \n_atom_site.Cartn_y \n_atom_site.Cartn_z \n_atom_site.occupancy \n_atom_site.B_iso_or_equiv \n_atom_site.pdbx_formal_charge \n_atom_site.auth_seq_id \n_atom_site.auth_comp_id \n_atom_site.auth_asym_id \n_atom_site.auth_atom_id \n_atom_site.pdbx_PDB_model_num \nATOM 1 N N . GLN A 1 6 ? -0.324 32.759 -3.927 1.00 61.18 ? 701 GLN A N 1 \nATOM 2 C CA . GLN A 1 6 ? -0.237 31.343 -3.461 1.00 60.53 ? 701 GLN A CA 1 \nATOM 3 C C . GLN A 1 6 ? 1.190 30.783 -3.514 1.00 56.45 ? 701 GLN A C 1 \nATOM 4 O O . GLN A 1 6 ? 1.395 29.584 -3.299 1.00 58.08 ? 701 GLN A O 1 \nATOM 5 C CB . GLN A 1 6 ? -1.170 30.446 -4.283 1.00 63.47 ? 701 GLN A CB 1 \nATOM 6 C CG . GLN A 1 6 ? -2.634 30.480 -3.860 1.00 68.38 ? 701 GLN A CG 1 \nATOM 7 C CD . GLN A 1 6 ? -3.445 29.329 -4.442 1.00 70.84 ? 701 GLN A CD 1 \nATOM 8 O OE1 . GLN A 1 6 ? -4.522 29.537 -5.002 1.00 72.26 ? 701 GLN A OE1 1 \nATOM 9 N NE2 . GLN A 1 6 ? -2.932 28.109 -4.308 1.00 70.51 ? 701 GLN A NE2 1 \nATOM 10 N N . ALA A 1 7 ? 2.169 31.642 -3.797 1.00 51.63 ? 702 ALA A N 1 \nATOM 11 C CA . ALA A 1 7 ? 3.559 31.202 -3.934 1.00 46.19 ? 702 ALA A CA 1 \nATOM 12 C C . ALA A 1 7 ? 4.097 30.608 -2.644 1.00 43.23 ? 702 ALA A C 1 \nATOM 13 O O . ALA A 1 7 ? 3.913 31.170 -1.560 1.00 40.56 ? 702 ALA A O 1 \nATOM 14 C CB . ALA A 1 7 ? 4.452 32.340 -4.419 1.00 46.38 ? 702 ALA A CB 1 \nATOM 15 N N . LEU A 1 8 ? 4.758 29.461 -2.767 1.00 40.30 ? 703 LEU A N 1 \nATOM 16 C CA . LEU A 1 8 ? 5.400 28.821 -1.631 1.00 38.27 ? 703 LEU A CA 1 \nATOM 17 C C . LEU A 1 8 ? 6.548 29.685 -1.118 1.00 35.17 ? 703 LEU A C 1 \nATOM 18 O O . LEU A 1 8 ? 6.662 29.933 0.085 1.00 36.27 ? 703 LEU A O 1 \nATOM 19 C CB . LEU A 1 8 ? 5.885 27.424 -2.015 1.00 38.95 ? 703 LEU A CB 1 \nATOM 20 C CG . LEU A 1 8 ? 6.195 26.458 -0.875 1.00 42.58 ? 703 LEU A CG 1 \nATOM 21 C CD1 . LEU A 1 8 ? 5.062 26.415 0.156 1.00 46.67 ? 703 LEU A CD1 1 \nATOM 22 C CD2 . LEU A 1 8 ? 6.465 25.077 -1.443 1.00 40.02 ? 703 LEU A CD2 1 \nATOM 23 N N . LEU A 1 9 ? 7.380 30.171 -2.032 1.00 34.64 ? 704 LEU A N 1 \nATOM 24 C CA . LEU A 1 9 ? 8.385 31.176 -1.676 1.00 31.12 ? 704 LEU A CA 1 \nATOM 25 C C . LEU A 1 9 ? 7.895 32.550 -2.139 1.00 31.31 ? 704 LEU A C 1 \nATOM 26 O O . LEU A 1 9 ? 7.917 32.864 -3.334 1.00 30.94 ? 704 LEU A O 1 \nATOM 27 C CB . LEU A 1 9 ? 9.753 30.845 -2.280 1.00 34.21 ? 704 LEU A CB 1 \nATOM 28 C CG . LEU A 1 9 ? 10.866 31.890 -2.084 1.00 34.03 ? 704 LEU A CG 1 \nATOM 29 C CD1 . LEU A 1 9 ? 11.353 31.960 -0.641 1.00 39.27 ? 704 LEU A CD1 1 \nATOM 30 C CD2 . LEU A 1 9 ? 12.031 31.644 -3.054 1.00 41.05 ? 704 LEU A CD2 1 \nATOM 31 N N . ARG A 1 10 ? 7.434 33.362 -1.191 1.00 30.38 ? 705 ARG A N 1 \nATOM 32 C CA . ARG A 1 10 ? 6.920 34.693 -1.526 1.00 34.16 ? 705 ARG A CA 1 \nATOM 33 C C . ARG A 1 10 ? 8.049 35.663 -1.844 1.00 32.33 ? 705 ARG A C 1 \nATOM 34 O O . ARG A 1 10 ? 9.030 35.747 -1.105 1.00 31.84 ? 705 ARG A O 1 \nATOM 35 C CB . ARG A 1 10 ? 6.017 35.227 -0.410 1.00 33.10 ? 705 ARG A CB 1 \nATOM 36 C CG . ARG A 1 10 ? 4.675 34.511 -0.364 1.00 41.71 ? 705 ARG A CG 1 \nATOM 37 C CD . ARG A 1 10 ? 4.104 34.481 1.028 1.00 46.22 ? 705 ARG A CD 1 \nATOM 38 N NE . ARG A 1 10 ? 2.812 33.797 1.076 1.00 58.38 ? 705 ARG A NE 1 \nATOM 39 C CZ . ARG A 1 10 ? 1.635 34.396 0.903 1.00 59.89 ? 705 ARG A CZ 1 \nATOM 40 N NH1 . ARG A 1 10 ? 1.570 35.702 0.669 1.00 58.26 ? 705 ARG A NH1 1 \nATOM 41 N NH2 . ARG A 1 10 ? 0.517 33.684 0.967 1.00 63.51 ? 705 ARG A NH2 1 \nATOM 42 N N . ILE A 1 11 ? 7.917 36.360 -2.970 1.00 33.16 ? 706 ILE A N 1 \nATOM 43 C CA . ILE A 1 11 ? 8.860 37.403 -3.333 1.00 36.42 ? 706 ILE A CA 1 \nATOM 44 C C . ILE A 1 11 ? 8.291 38.686 -2.771 1.00 37.84 ? 706 ILE A C 1 \nATOM 45 O O . ILE A 1 11 ? 7.217 39.133 -3.182 1.00 41.22 ? 706 ILE A O 1 \nATOM 46 C CB . ILE A 1 11 ? 9.032 37.528 -4.870 1.00 37.90 ? 706 ILE A CB 1 \nATOM 47 C CG1 . ILE A 1 11 ? 9.369 36.168 -5.501 1.00 42.91 ? 706 ILE A CG1 1 \nATOM 48 C CG2 . ILE A 1 11 ? 10.069 38.602 -5.210 1.00 43.21 ? 706 ILE A CG2 1 \nATOM 49 C CD1 . ILE A 1 11 ? 10.655 35.517 -5.016 1.00 37.21 ? 706 ILE A CD1 1 \nATOM 50 N N . LEU A 1 12 ? 8.998 39.260 -1.806 1.00 35.63 ? 707 LEU A N 1 \nATOM 51 C CA . LEU A 1 12 ? 8.486 40.415 -1.105 1.00 38.00 ? 707 LEU A CA 1 \nATOM 52 C C . LEU A 1 12 ? 9.074 41.686 -1.683 1.00 40.35 ? 707 LEU A C 1 \nATOM 53 O O . LEU A 1 12 ? 10.269 41.752 -1.976 1.00 42.03 ? 707 LEU A O 1 \nATOM 54 C CB . LEU A 1 12 ? 8.774 40.317 0.401 1.00 34.37 ? 707 LEU A CB 1 \nATOM 55 C CG . LEU A 1 12 ? 8.272 39.065 1.139 1.00 35.97 ? 707 LEU A CG 1 \nATOM 56 C CD1 . LEU A 1 12 ? 8.456 39.229 2.663 1.00 37.95 ? 707 LEU A CD1 1 \nATOM 57 C CD2 . LEU A 1 12 ? 6.833 38.713 0.832 1.00 39.35 ? 707 LEU A CD2 1 \nATOM 58 N N . LYS A 1 13 ? 8.217 42.681 -1.869 1.00 44.55 ? 708 LYS A N 1 \nATOM 59 C CA . LYS A 1 13 ? 8.676 44.030 -2.167 1.00 47.63 ? 708 LYS A CA 1 \nATOM 60 C C . LYS A 1 13 ? 9.180 44.624 -0.862 1.00 47.78 ? 708 LYS A C 1 \nATOM 61 O O . LYS A 1 13 ? 8.745 44.223 0.222 1.00 44.94 ? 708 LYS A O 1 \nATOM 62 C CB . LYS A 1 13 ? 7.542 44.885 -2.734 1.00 48.47 ? 708 LYS A CB 1 \nATOM 63 C CG . LYS A 1 13 ? 7.092 44.483 -4.136 1.00 56.78 ? 708 LYS A CG 1 \nATOM 64 C CD . LYS A 1 13 ? 5.875 45.283 -4.580 1.00 64.69 ? 708 LYS A CD 1 \nATOM 65 C CE . LYS A 1 13 ? 4.591 44.745 -3.956 1.00 67.14 ? 708 LYS A CE 1 \nATOM 66 N NZ . LYS A 1 13 ? 3.388 45.461 -4.470 1.00 74.12 ? 708 LYS A NZ 1 \nATOM 67 N N . GLU A 1 14 ? 10.097 45.579 -0.964 1.00 49.95 ? 709 GLU A N 1 \nATOM 68 C CA . GLU A 1 14 ? 10.642 46.239 0.215 1.00 50.03 ? 709 GLU A CA 1 \nATOM 69 C C . GLU A 1 14 ? 9.557 46.922 1.052 1.00 50.56 ? 709 GLU A C 1 \nATOM 70 O O . GLU A 1 14 ? 9.703 47.055 2.264 1.00 47.83 ? 709 GLU A O 1 \nATOM 71 C CB . GLU A 1 14 ? 11.730 47.235 -0.187 1.00 53.26 ? 709 GLU A CB 1 \nATOM 72 C CG . GLU A 1 14 ? 13.039 46.562 -0.572 1.00 55.32 ? 709 GLU A CG 1 \nATOM 73 C CD . GLU A 1 14 ? 14.180 47.546 -0.724 1.00 62.58 ? 709 GLU A CD 1 \nATOM 74 O OE1 . GLU A 1 14 ? 15.105 47.516 0.118 1.00 62.30 ? 709 GLU A OE1 1 \nATOM 75 O OE2 . GLU A 1 14 ? 14.150 48.349 -1.682 1.00 63.14 ? 709 GLU A OE2 1 \nATOM 76 N N . THR A 1 15 ? 8.467 47.326 0.398 1.00 52.76 ? 710 THR A N 1 \nATOM 77 C CA . THR A 1 15 ? 7.330 47.964 1.073 1.00 53.75 ? 710 THR A CA 1 \nATOM 78 C C . THR A 1 15 ? 6.442 46.981 1.847 1.00 53.16 ? 710 THR A C 1 \nATOM 79 O O . THR A 1 15 ? 5.543 47.402 2.584 1.00 55.23 ? 710 THR A O 1 \nATOM 80 C CB . THR A 1 15 ? 6.445 48.769 0.083 1.00 56.69 ? 710 THR A CB 1 \nATOM 81 O OG1 . THR A 1 15 ? 5.994 47.911 -0.976 1.00 53.99 ? 710 THR A OG1 1 \nATOM 82 C CG2 . THR A 1 15 ? 7.213 49.959 -0.497 1.00 56.58 ? 710 THR A CG2 1 \nATOM 83 N N . GLU A 1 16 ? 6.697 45.682 1.688 1.00 49.26 ? 711 GLU A N 1 \nATOM 84 C CA . GLU A 1 16 ? 5.854 44.655 2.296 1.00 48.10 ? 711 GLU A CA 1 \nATOM 85 C C . GLU A 1 16 ? 6.397 44.128 3.620 1.00 46.08 ? 711 GLU A C 1 \nATOM 86 O O . GLU A 1 16 ? 5.785 43.249 4.237 1.00 45.42 ? 711 GLU A O 1 \nATOM 87 C CB . GLU A 1 16 ? 5.651 43.489 1.334 1.00 48.28 ? 711 GLU A CB 1 \nATOM 88 C CG . GLU A 1 16 ? 4.671 43.784 0.224 1.00 53.95 ? 711 GLU A CG 1 \nATOM 89 C CD . GLU A 1 16 ? 4.511 42.603 -0.701 1.00 57.27 ? 711 GLU A CD 1 \nATOM 90 O OE1 . GLU A 1 16 ? 5.535 42.162 -1.271 1.00 56.06 ? 711 GLU A OE1 1 \nATOM 91 O OE2 . GLU A 1 16 ? 3.368 42.117 -0.850 1.00 55.11 ? 711 GLU A OE2 1 \nATOM 92 N N . PHE A 1 17 ? 7.551 44.643 4.037 1.00 41.23 ? 712 PHE A N 1 \nATOM 93 C CA . PHE A 1 17 ? 8.136 44.272 5.324 1.00 40.81 ? 712 PHE A CA 1 \nATOM 94 C C . PHE A 1 17 ? 8.916 45.422 5.929 1.00 38.75 ? 712 PHE A C 1 \nATOM 95 O O . PHE A 1 17 ? 9.344 46.345 5.220 1.00 40.10 ? 712 PHE A O 1 \nATOM 96 C CB . PHE A 1 17 ? 8.967 42.981 5.249 1.00 40.67 ? 712 PHE A CB 1 \nATOM 97 C CG . PHE A 1 17 ? 10.198 43.073 4.384 1.00 40.53 ? 712 PHE A CG 1 \nATOM 98 C CD1 . PHE A 1 17 ? 11.454 43.268 4.960 1.00 41.02 ? 712 PHE A CD1 1 \nATOM 99 C CD2 . PHE A 1 17 ? 10.112 42.916 3.004 1.00 38.70 ? 712 PHE A CD2 1 \nATOM 100 C CE1 . PHE A 1 17 ? 12.599 43.335 4.170 1.00 40.62 ? 712 PHE A CE1 1 \nATOM 101 C CE2 . PHE A 1 17 ? 11.255 42.990 2.200 1.00 40.04 ? 712 PHE A CE2 1 \nATOM 102 C CZ . PHE A 1 17 ? 12.500 43.199 2.784 1.00 41.02 ? 712 PHE A CZ 1 \nATOM 103 N N . LYS A 1 18 ? 9.047 45.384 7.248 1.00 35.88 ? 713 LYS A N 1 \nATOM 104 C CA . LYS A 1 18 ? 9.646 46.480 7.998 1.00 40.80 ? 713 LYS A CA 1 \nATOM 105 C C . LYS A 1 18 ? 10.564 45.902 9.055 1.00 39.58 ? 713 LYS A C 1 \nATOM 106 O O . LYS A 1 18 ? 10.174 44.997 9.796 1.00 39.69 ? 713 LYS A O 1 \nATOM 107 C CB . LYS A 1 18 ? 8.566 47.337 8.676 1.00 41.27 ? 713 LYS A CB 1 \nATOM 108 C CG . LYS A 1 18 ? 7.668 48.125 7.737 1.00 52.65 ? 713 LYS A CG 1 \nATOM 109 C CD . LYS A 1 18 ? 6.770 49.082 8.526 1.00 61.21 ? 713 LYS A CD 1 \nATOM 110 C CE . LYS A 1 18 ? 5.857 49.893 7.618 1.00 66.28 ? 713 LYS A CE 1 \nATOM 111 N NZ . LYS A 1 18 ? 5.073 50.888 8.403 1.00 68.91 ? 713 LYS A NZ 1 \nATOM 112 N N . LYS A 1 19 ? 11.793 46.402 9.097 1.00 39.42 ? 714 LYS A N 1 \nATOM 113 C CA . LYS A 1 19 ? 12.687 46.108 10.211 1.00 38.73 ? 714 LYS A CA 1 \nATOM 114 C C . LYS A 1 19 ? 12.355 47.049 11.367 1.00 40.49 ? 714 LYS A C 1 \nATOM 115 O O . LYS A 1 19 ? 12.310 48.276 11.200 1.00 40.51 ? 714 LYS A O 1 \nATOM 116 C CB . LYS A 1 19 ? 14.146 46.256 9.795 1.00 39.76 ? 714 LYS A CB 1 \nATOM 117 C CG . LYS A 1 19 ? 14.513 45.525 8.520 1.00 40.12 ? 714 LYS A CG 1 \nATOM 118 C CD . LYS A 1 19 ? 15.918 45.908 8.105 1.00 50.12 ? 714 LYS A CD 1 \nATOM 119 C CE . LYS A 1 19 ? 16.299 45.293 6.780 1.00 49.45 ? 714 LYS A CE 1 \nATOM 120 N NZ . LYS A 1 19 ? 15.735 46.045 5.614 1.00 44.44 ? 714 LYS A NZ 1 \nATOM 121 N N . ILE A 1 20 ? 12.093 46.460 12.528 1.00 37.04 ? 715 ILE A N 1 \nATOM 122 C CA . ILE A 1 20 ? 11.659 47.206 13.705 1.00 37.78 ? 715 ILE A CA 1 \nATOM 123 C C . ILE A 1 20 ? 12.822 47.358 14.676 1.00 38.31 ? 715 ILE A C 1 \nATOM 124 O O . ILE A 1 20 ? 13.081 48.459 15.161 1.00 39.47 ? 715 ILE A O 1 \nATOM 125 C CB . ILE A 1 20 ? 10.438 46.529 14.401 1.00 38.47 ? 715 ILE A CB 1 \nATOM 126 C CG1 . ILE A 1 20 ? 9.225 46.471 13.453 1.00 37.34 ? 715 ILE A CG1 1 \nATOM 127 C CG2 . ILE A 1 20 ? 10.085 47.222 15.736 1.00 41.43 ? 715 ILE A CG2 1 \nATOM 128 C CD1 . ILE A 1 20 ? 8.592 47.819 13.097 1.00 47.00 ? 715 ILE A CD1 1 \nATOM 129 N N . LYS A 1 21 ? 13.527 46.260 14.951 1.00 36.34 ? 716 LYS A N 1 \nATOM 130 C CA . LYS A 1 21 ? 14.695 46.295 15.843 1.00 34.64 ? 716 LYS A CA 1 \nATOM 131 C C . LYS A 1 21 ? 15.740 45.263 15.426 1.00 35.86 ? 716 LYS A C 1 \nATOM 132 O O . LYS A 1 21 ? 15.437 44.320 14.690 1.00 30.67 ? 716 LYS A O 1 \nATOM 133 C CB . LYS A 1 21 ? 14.295 46.056 17.317 1.00 36.44 ? 716 LYS A CB 1 \nATOM 134 C CG . LYS A 1 21 ? 13.565 47.215 18.004 1.00 40.61 ? 716 LYS A CG 1 \nATOM 135 C CD . LYS A 1 21 ? 14.455 48.473 18.143 1.00 40.71 ? 716 LYS A CD 1 \nATOM 136 C CE . LYS A 1 21 ? 13.637 49.762 18.129 1.00 49.85 ? 716 LYS A CE 1 \nATOM 137 N NZ . LYS A 1 21 ? 12.768 49.933 19.327 1.00 49.00 ? 716 LYS A NZ 1 \nATOM 138 N N . VAL A 1 22 ? 16.971 45.435 15.904 1.00 34.62 ? 717 VAL A N 1 \nATOM 139 C CA . VAL A 1 22 ? 18.032 44.464 15.633 1.00 32.14 ? 717 VAL A CA 1 \nATOM 140 C C . VAL A 1 22 ? 17.951 43.298 16.624 1.00 32.62 ? 717 VAL A C 1 \nATOM 141 O O . VAL A 1 22 ? 17.874 43.502 17.832 1.00 32.90 ? 717 VAL A O 1 \nATOM 142 C CB . VAL A 1 22 ? 19.444 45.107 15.702 1.00 36.71 ? 717 VAL A CB 1 \nATOM 143 C CG1 . VAL A 1 22 ? 20.526 44.074 15.355 1.00 35.95 ? 717 VAL A CG1 1 \nATOM 144 C CG2 . VAL A 1 22 ? 19.546 46.309 14.772 1.00 36.52 ? 717 VAL A CG2 1 \nATOM 145 N N . LEU A 1 23 ? 17.951 42.070 16.120 1.00 27.96 ? 718 LEU A N 1 \nATOM 146 C CA . LEU A 1 23 ? 18.047 40.915 17.001 1.00 28.90 ? 718 LEU A CA 1 \nATOM 147 C C . LEU A 1 23 ? 19.521 40.584 17.234 1.00 28.54 ? 718 LEU A C 1 \nATOM 148 O O . LEU A 1 23 ? 20.008 40.600 18.373 1.00 31.42 ? 718 LEU A O 1 \nATOM 149 C CB . LEU A 1 23 ? 17.283 39.713 16.422 1.00 26.80 ? 718 LEU A CB 1 \nATOM 150 C CG . LEU A 1 23 ? 15.760 39.774 16.516 1.00 29.84 ? 718 LEU A CG 1 \nATOM 151 C CD1 . LEU A 1 23 ? 15.152 38.606 15.757 1.00 29.38 ? 718 LEU A CD1 1 \nATOM 152 C CD2 . LEU A 1 23 ? 15.282 39.774 17.980 1.00 35.80 ? 718 LEU A CD2 1 \nATOM 153 N N . GLY A 1 24 ? 20.248 40.336 16.151 1.00 30.16 ? 719 GLY A N 1 \nATOM 154 C CA . GLY A 1 24 ? 21.645 39.941 16.266 1.00 30.45 ? 719 GLY A CA 1 \nATOM 155 C C . GLY A 1 24 ? 22.492 40.403 15.107 1.00 33.43 ? 719 GLY A C 1 \nATOM 156 O O . GLY A 1 24 ? 21.967 40.740 14.047 1.00 36.42 ? 719 GLY A O 1 \nATOM 157 N N . SER A 1 25 ? 23.806 40.406 15.305 1.00 37.45 ? 720 SER A N 1 \nATOM 158 C CA . SER A 1 25 ? 24.734 40.802 14.253 1.00 43.68 ? 720 SER A CA 1 \nATOM 159 C C . SER A 1 25 ? 26.068 40.070 14.367 1.00 49.16 ? 720 SER A C 1 \nATOM 160 O O . SER A 1 25 ? 26.375 39.472 15.400 1.00 46.70 ? 720 SER A O 1 \nATOM 161 C CB . SER A 1 25 ? 24.962 42.320 14.285 1.00 45.00 ? 720 SER A CB 1 \nATOM 162 O OG . SER A 1 25 ? 25.499 42.773 13.055 1.00 46.29 ? 720 SER A OG 1 \nATOM 163 N N . GLY A 1 26 ? 26.845 40.125 13.286 1.00 56.31 ? 721 GLY A N 1 \nATOM 164 C CA . GLY A 1 26 ? 28.193 39.550 13.225 1.00 62.56 ? 721 GLY A CA 1 \nATOM 165 C C . GLY A 1 26 ? 28.551 39.154 11.802 1.00 66.46 ? 721 GLY A C 1 \nATOM 166 O O . GLY A 1 26 ? 28.193 39.851 10.845 1.00 67.68 ? 721 GLY A O 1 \nATOM 167 N N . ALA A 1 27 ? 29.253 38.032 11.664 1.00 69.16 ? 722 ALA A N 1 \nATOM 168 C CA . ALA A 1 27 ? 29.553 37.451 10.355 1.00 70.40 ? 722 ALA A CA 1 \nATOM 169 C C . ALA A 1 27 ? 28.370 36.619 9.857 1.00 69.60 ? 722 ALA A C 1 \nATOM 170 O O . ALA A 1 27 ? 27.788 35.840 10.618 1.00 67.33 ? 722 ALA A O 1 \nATOM 171 C CB . ALA A 1 27 ? 30.819 36.607 10.422 1.00 73.02 ? 722 ALA A CB 1 \nATOM 172 N N . PHE A 1 28 ? 28.050 36.784 8.570 1.00 70.17 ? 723 PHE A N 1 \nATOM 173 C CA . PHE A 1 28 ? 26.835 36.248 7.922 1.00 69.13 ? 723 PHE A CA 1 \nATOM 174 C C . PHE A 1 28 ? 25.740 37.320 7.827 1.00 66.08 ? 723 PHE A C 1 \nATOM 175 O O . PHE A 1 28 ? 24.688 37.089 7.222 1.00 65.70 ? 723 PHE A O 1 \nATOM 176 C CB . PHE A 1 28 ? 26.293 34.980 8.616 1.00 69.61 ? 723 PHE A CB 1 \nATOM 177 C CG . PHE A 1 28 ? 26.851 33.683 8.071 1.00 73.23 ? 723 PHE A CG 1 \nATOM 178 C CD1 . PHE A 1 28 ? 25.993 32.706 7.565 1.00 74.34 ? 723 PHE A CD1 1 \nATOM 179 C CD2 . PHE A 1 28 ? 28.223 33.429 8.080 1.00 77.42 ? 723 PHE A CD2 1 \nATOM 180 C CE1 . PHE A 1 28 ? 26.490 31.499 7.071 1.00 75.96 ? 723 PHE A CE1 1 \nATOM 181 C CE2 . PHE A 1 28 ? 28.732 32.226 7.580 1.00 80.45 ? 723 PHE A CE2 1 \nATOM 182 C CZ . PHE A 1 28 ? 27.863 31.259 7.075 1.00 78.87 ? 723 PHE A CZ 1 \nATOM 183 N N . GLY A 1 29 ? 25.990 38.482 8.434 1.00 62.45 ? 724 GLY A N 1 \nATOM 184 C CA . GLY A 1 29 ? 25.074 39.618 8.342 1.00 55.71 ? 724 GLY A CA 1 \nATOM 185 C C . GLY A 1 29 ? 24.426 40.055 9.646 1.00 50.52 ? 724 GLY A C 1 \nATOM 186 O O . GLY A 1 29 ? 25.045 40.013 10.709 1.00 50.23 ? 724 GLY A O 1 \nATOM 187 N N . THR A 1 30 ? 23.173 40.486 9.542 1.00 44.55 ? 725 THR A N 1 \nATOM 188 C CA . THR A 1 30 ? 22.411 41.033 10.658 1.00 40.58 ? 725 THR A CA 1 \nATOM 189 C C . THR A 1 30 ? 20.968 40.543 10.565 1.00 36.55 ? 725 THR A C 1 \nATOM 190 O O . THR A 1 30 ? 20.382 40.516 9.483 1.00 33.78 ? 725 THR A O 1 \nATOM 191 C CB . THR A 1 30 ? 22.439 42.579 10.652 1.00 42.95 ? 725 THR A CB 1 \nATOM 192 O OG1 . THR A 1 30 ? 23.798 43.037 10.673 1.00 45.82 ? 725 THR A OG1 1 \nATOM 193 C CG2 . THR A 1 30 ? 21.701 43.156 11.867 1.00 42.00 ? 725 THR A CG2 1 \nATOM 194 N N . VAL A 1 31 ? 20.406 40.127 11.699 1.00 33.07 ? 726 VAL A N 1 \nATOM 195 C CA . VAL A 1 31 ? 19.020 39.680 11.749 1.00 30.89 ? 726 VAL A CA 1 \nATOM 196 C C . VAL A 1 31 ? 18.221 40.704 12.537 1.00 30.09 ? 726 VAL A C 1 \nATOM 197 O O . VAL A 1 31 ? 18.643 41.138 13.611 1.00 30.54 ? 726 VAL A O 1 \nATOM 198 C CB . VAL A 1 31 ? 18.888 38.263 12.377 1.00 28.84 ? 726 VAL A CB 1 \nATOM 199 C CG1 . VAL A 1 31 ? 17.419 37.803 12.443 1.00 27.16 ? 726 VAL A CG1 1 \nATOM 200 C CG2 . VAL A 1 31 ? 19.709 37.270 11.595 1.00 35.67 ? 726 VAL A CG2 1 \nATOM 201 N N . TYR A 1 32 ? 17.076 41.083 11.984 1.00 28.85 ? 727 TYR A N 1 \nATOM 202 C CA . TYR A 1 32 ? 16.192 42.061 12.596 1.00 30.09 ? 727 TYR A CA 1 \nATOM 203 C C . TYR A 1 32 ? 14.895 41.384 12.974 1.00 28.16 ? 727 TYR A C 1 \nATOM 204 O O . TYR A 1 32 ? 14.493 40.376 12.357 1.00 28.87 ? 727 TYR A O 1 \nATOM 205 C CB . TYR A 1 32 ? 15.873 43.176 11.607 1.00 31.25 ? 727 TYR A CB 1 \nATOM 206 C CG . TYR A 1 32 ? 17.083 43.868 11.049 1.00 33.39 ? 727 TYR A CG 1 \nATOM 207 C CD1 . TYR A 1 32 ? 17.580 45.027 11.644 1.00 34.45 ? 727 TYR A CD1 1 \nATOM 208 C CD2 . TYR A 1 32 ? 17.736 43.368 9.920 1.00 37.62 ? 727 TYR A CD2 1 \nATOM 209 C CE1 . TYR A 1 32 ? 18.702 45.672 11.130 1.00 38.87 ? 727 TYR A CE1 1 \nATOM 210 C CE2 . TYR A 1 32 ? 18.865 44.010 9.394 1.00 38.37 ? 727 TYR A CE2 1 \nATOM 211 C CZ . TYR A 1 32 ? 19.337 45.158 10.010 1.00 41.76 ? 727 TYR A CZ 1 \nATOM 212 O OH . TYR A 1 32 ? 20.441 45.804 9.502 1.00 42.20 ? 727 TYR A OH 1 \nATOM 213 N N . LYS A 1 33 ? 14.241 41.943 13.979 1.00 27.43 ? 728 LYS A N 1 \nATOM 214 C CA . LYS A 1 33 ? 12.851 41.611 14.247 1.00 27.92 ? 728 LYS A CA 1 \nATOM 215 C C . LYS A 1 33 ? 12.019 42.602 13.464 1.00 29.98 ? 728 LYS A C 1 \nATOM 216 O O . LYS A 1 33 ? 12.382 43.771 13.338 1.00 32.16 ? 728 LYS A O 1 \nATOM 217 C CB . LYS A 1 33 ? 12.527 41.625 15.746 1.00 32.52 ? 728 LYS A CB 1 \nATOM 218 C CG . LYS A 1 33 ? 12.338 42.973 16.389 1.00 42.10 ? 728 LYS A CG 1 \nATOM 219 C CD . LYS A 1 33 ? 11.983 42.796 17.871 1.00 49.77 ? 728 LYS A CD 1 \nATOM 220 C CE . LYS A 1 33 ? 11.248 44.016 18.426 1.00 53.65 ? 728 LYS A CE 1 \nATOM 221 N NZ . LYS A 1 33 ? 9.841 44.076 17.936 1.00 55.82 ? 728 LYS A NZ 1 \nATOM 222 N N . GLY A 1 34 ? 10.932 42.125 12.890 1.00 30.41 ? 729 GLY A N 1 \nATOM 223 C CA . GLY A 1 34 ? 10.112 43.002 12.092 1.00 33.82 ? 729 GLY A CA 1 \nATOM 224 C C . GLY A 1 34 ? 8.711 42.519 11.891 1.00 33.49 ? 729 GLY A C 1 \nATOM 225 O O . GLY A 1 34 ? 8.229 41.627 12.602 1.00 30.33 ? 729 GLY A O 1 \nATOM 226 N N . LEU A 1 35 ? 8.059 43.143 10.915 1.00 33.30 ? 730 LEU A N 1 \nATOM 227 C CA . LEU A 1 35 ? 6.713 42.781 10.535 1.00 34.79 ? 730 LEU A CA 1 \nATOM 228 C C . LEU A 1 35 ? 6.651 42.586 9.036 1.00 35.66 ? 730 LEU A C 1 \nATOM 229 O O . LEU A 1 35 ? 7.253 43.344 8.265 1.00 38.98 ? 730 LEU A O 1 \nATOM 230 C CB . LEU A 1 35 ? 5.708 43.855 10.965 1.00 36.16 ? 730 LEU A CB 1 \nATOM 231 C CG . LEU A 1 35 ? 5.472 44.046 12.468 1.00 37.58 ? 730 LEU A CG 1 \nATOM 232 C CD1 . LEU A 1 35 ? 4.793 45.396 12.739 1.00 46.47 ? 730 LEU A CD1 1 \nATOM 233 C CD2 . LEU A 1 35 ? 4.658 42.894 13.045 1.00 36.19 ? 730 LEU A CD2 1 \nATOM 234 N N . TRP A 1 36 ? 5.943 41.542 8.640 1.00 37.02 ? 731 TRP A N 1 \nATOM 235 C CA . TRP A 1 36 ? 5.625 41.335 7.250 1.00 38.97 ? 731 TRP A CA 1 \nATOM 236 C C . TRP A 1 36 ? 4.181 41.805 7.095 1.00 41.44 ? 731 TRP A C 1 \nATOM 237 O O . TRP A 1 36 ? 3.288 41.406 7.853 1.00 38.23 ? 731 TRP A O 1 \nATOM 238 C CB . TRP A 1 36 ? 5.874 39.877 6.858 1.00 37.51 ? 731 TRP A CB 1 \nATOM 239 C CG . TRP A 1 36 ? 5.262 39.420 5.558 1.00 38.63 ? 731 TRP A CG 1 \nATOM 240 C CD1 . TRP A 1 36 ? 5.102 40.146 4.404 1.00 48.49 ? 731 TRP A CD1 1 \nATOM 241 C CD2 . TRP A 1 36 ? 4.741 38.123 5.289 1.00 39.68 ? 731 TRP A CD2 1 \nATOM 242 N NE1 . TRP A 1 36 ? 4.499 39.373 3.439 1.00 45.93 ? 731 TRP A NE1 1 \nATOM 243 C CE2 . TRP A 1 36 ? 4.266 38.127 3.956 1.00 44.17 ? 731 TRP A CE2 1 \nATOM 244 C CE3 . TRP A 1 36 ? 4.625 36.950 6.046 1.00 35.82 ? 731 TRP A CE3 1 \nATOM 245 C CZ2 . TRP A 1 36 ? 3.683 37.005 3.370 1.00 47.33 ? 731 TRP A CZ2 1 \nATOM 246 C CZ3 . TRP A 1 36 ? 4.041 35.835 5.461 1.00 45.34 ? 731 TRP A CZ3 1 \nATOM 247 C CH2 . TRP A 1 36 ? 3.581 35.871 4.137 1.00 44.84 ? 731 TRP A CH2 1 \nATOM 248 N N . ILE A 1 37 ? 3.988 42.724 6.159 1.00 42.56 ? 732 ILE A N 1 \nATOM 249 C CA . ILE A 1 37 ? 2.685 43.329 5.913 1.00 46.27 ? 732 ILE A CA 1 \nATOM 250 C C . ILE A 1 37 ? 2.316 43.057 4.455 1.00 44.61 ? 732 ILE A C 1 \nATOM 251 O O . ILE A 1 37 ? 2.581 43.892 3.582 1.00 45.94 ? 732 ILE A O 1 \nATOM 252 C CB . ILE A 1 37 ? 2.696 44.856 6.212 1.00 47.46 ? 732 ILE A CB 1 \nATOM 253 C CG1 . ILE A 1 37 ? 3.412 45.143 7.539 1.00 53.07 ? 732 ILE A CG1 1 \nATOM 254 C CG2 . ILE A 1 37 ? 1.268 45.415 6.237 1.00 53.68 ? 732 ILE A CG2 1 \nATOM 255 C CD1 . ILE A 1 37 ? 4.130 46.476 7.589 1.00 56.26 ? 732 ILE A CD1 1 \nATOM 256 N N . PRO A 1 38 ? 1.723 41.877 4.184 1.00 44.92 ? 733 PRO A N 1 \nATOM 257 C CA . PRO A 1 38 ? 1.387 41.504 2.808 1.00 46.05 ? 733 PRO A CA 1 \nATOM 258 C C . PRO A 1 38 ? 0.197 42.289 2.270 1.00 47.52 ? 733 PRO A C 1 \nATOM 259 O O . PRO A 1 38 ? 0.394 43.197 1.471 1.00 52.14 ? 733 PRO A O 1 \nATOM 260 C CB . PRO A 1 38 ? 1.050 40.015 2.915 1.00 45.47 ? 733 PRO A CB 1 \nATOM 261 C CG . PRO A 1 38 ? 0.604 39.819 4.312 1.00 44.41 ? 733 PRO A CG 1 \nATOM 262 C CD . PRO A 1 38 ? 1.319 40.840 5.154 1.00 44.18 ? 733 PRO A CD 1 \nATOM 263 N N . VAL A 1 43 ? -2.747 42.964 7.103 1.00 59.01 ? 738 VAL A N 1 \nATOM 264 C CA . VAL A 1 43 ? -2.385 42.184 8.286 1.00 56.07 ? 738 VAL A CA 1 \nATOM 265 C C . VAL A 1 43 ? -0.882 42.302 8.592 1.00 52.56 ? 738 VAL A C 1 \nATOM 266 O O . VAL A 1 43 ? -0.072 42.519 7.686 1.00 49.97 ? 738 VAL A O 1 \nATOM 267 C CB . VAL A 1 43 ? -2.835 40.699 8.145 1.00 55.56 ? 738 VAL A CB 1 \nATOM 268 C CG1 . VAL A 1 43 ? -1.936 39.920 7.177 1.00 52.47 ? 738 VAL A CG1 1 \nATOM 269 C CG2 . VAL A 1 43 ? -2.894 40.021 9.499 1.00 57.53 ? 738 VAL A CG2 1 \nATOM 270 N N . LYS A 1 44 ? -0.533 42.171 9.872 1.00 50.30 ? 739 LYS A N 1 \nATOM 271 C CA . LYS A 1 44 ? 0.848 42.322 10.343 1.00 47.29 ? 739 LYS A CA 1 \nATOM 272 C C . LYS A 1 44 ? 1.337 41.037 10.994 1.00 44.27 ? 739 LYS A C 1 \nATOM 273 O O . LYS A 1 44 ? 0.765 40.571 11.982 1.00 44.06 ? 739 LYS A O 1 \nATOM 274 C CB . LYS A 1 44 ? 0.953 43.481 11.340 1.00 47.43 ? 739 LYS A CB 1 \nATOM 275 C CG . LYS A 1 44 ? 0.666 44.856 10.754 1.00 53.90 ? 739 LYS A CG 1 \nATOM 276 C CD . LYS A 1 44 ? 0.720 45.916 11.845 1.00 56.07 ? 739 LYS A CD 1 \nATOM 277 C CE . LYS A 1 44 ? 0.580 47.321 11.278 1.00 63.64 ? 739 LYS A CE 1 \nATOM 278 N NZ . LYS A 1 44 ? 0.955 48.353 12.290 1.00 62.83 ? 739 LYS A NZ 1 \nATOM 279 N N . ILE A 1 45 ? 2.408 40.473 10.441 1.00 39.49 ? 740 ILE A N 1 \nATOM 280 C CA . ILE A 1 45 ? 2.917 39.187 10.897 1.00 35.40 ? 740 ILE A CA 1 \nATOM 281 C C . ILE A 1 45 ? 4.325 39.376 11.454 1.00 31.81 ? 740 ILE A C 1 \nATOM 282 O O . ILE A 1 45 ? 5.204 39.881 10.750 1.00 32.69 ? 740 ILE A O 1 \nATOM 283 C CB . ILE A 1 45 ? 2.920 38.144 9.757 1.00 37.16 ? 740 ILE A CB 1 \nATOM 284 C CG1 . ILE A 1 45 ? 1.511 37.992 9.171 1.00 42.93 ? 740 ILE A CG1 1 \nATOM 285 C CG2 . ILE A 1 45 ? 3.399 36.791 10.250 1.00 33.37 ? 740 ILE A CG2 1 \nATOM 286 C CD1 . ILE A 1 45 ? 1.478 37.538 7.733 1.00 45.44 ? 740 ILE A CD1 1 \nATOM 287 N N . PRO A 1 46 ? 4.544 38.974 12.721 1.00 30.95 ? 741 PRO A N 1 \nATOM 288 C CA . PRO A 1 46 ? 5.869 39.089 13.328 1.00 29.49 ? 741 PRO A CA 1 \nATOM 289 C C . PRO A 1 46 ? 6.879 38.173 12.629 1.00 27.75 ? 741 PRO A C 1 \nATOM 290 O O . PRO A 1 46 ? 6.633 36.964 12.498 1.00 29.03 ? 741 PRO A O 1 \nATOM 291 C CB . PRO A 1 46 ? 5.634 38.618 14.774 1.00 30.76 ? 741 PRO A CB 1 \nATOM 292 C CG . PRO A 1 46 ? 4.163 38.784 15.002 1.00 34.11 ? 741 PRO A CG 1 \nATOM 293 C CD . PRO A 1 46 ? 3.564 38.420 13.677 1.00 32.39 ? 741 PRO A CD 1 \nATOM 294 N N . VAL A 1 47 ? 7.985 38.759 12.170 1.00 26.26 ? 742 VAL A N 1 \nATOM 295 C CA . VAL A 1 47 ? 9.036 38.017 11.434 1.00 26.23 ? 742 VAL A CA 1 \nATOM 296 C C . VAL A 1 47 ? 10.459 38.357 11.893 1.00 24.85 ? 742 VAL A C 1 \nATOM 297 O O . VAL A 1 47 ? 10.695 39.407 12.516 1.00 26.57 ? 742 VAL A O 1 \nATOM 298 C CB . VAL A 1 47 ? 8.961 38.286 9.893 1.00 26.09 ? 742 VAL A CB 1 \nATOM 299 C CG1 . VAL A 1 47 ? 7.667 37.704 9.293 1.00 26.33 ? 742 VAL A CG1 1 \nATOM 300 C CG2 . VAL A 1 47 ? 9.115 39.800 9.572 1.00 26.42 ? 742 VAL A CG2 1 \nATOM 301 N N . ALA A 1 48 ? 11.394 37.452 11.595 1.00 22.39 ? 743 ALA A N 1 \nATOM 302 C CA . ALA A 1 48 ? 12.822 37.749 11.614 1.00 23.99 ? 743 ALA A CA 1 \nATOM 303 C C . ALA A 1 48 ? 13.280 37.930 10.186 1.00 25.06 ? 743 ALA A C 1 \nATOM 304 O O . ALA A 1 48 ? 12.814 37.235 9.276 1.00 24.46 ? 743 ALA A O 1 \nATOM 305 C CB . ALA A 1 48 ? 13.605 36.644 12.256 1.00 23.40 ? 743 ALA A CB 1 \nATOM 306 N N . ILE A 1 49 ? 14.188 38.879 9.992 1.00 23.71 ? 744 ILE A N 1 \nATOM 307 C CA . ILE A 1 49 ? 14.655 39.240 8.654 1.00 26.26 ? 744 ILE A CA 1 \nATOM 308 C C . ILE A 1 49 ? 16.170 39.168 8.690 1.00 28.94 ? 744 ILE A C 1 \nATOM 309 O O . ILE A 1 49 ? 16.811 39.933 9.414 1.00 29.48 ? 744 ILE A O 1 \nATOM 310 C CB . ILE A 1 49 ? 14.206 40.674 8.266 1.00 26.60 ? 744 ILE A CB 1 \nATOM 311 C CG1 . ILE A 1 49 ? 12.677 40.788 8.269 1.00 27.62 ? 744 ILE A CG1 1 \nATOM 312 C CG2 . ILE A 1 49 ? 14.762 41.093 6.884 1.00 30.85 ? 744 ILE A CG2 1 \nATOM 313 C CD1 . ILE A 1 49 ? 12.180 42.232 8.445 1.00 34.21 ? 744 ILE A CD1 1 \nATOM 314 N N . LYS A 1 50 ? 16.741 38.229 7.939 1.00 27.44 ? 745 LYS A N 1 \nATOM 315 C CA . LYS A 1 50 ? 18.195 38.114 7.863 1.00 30.14 ? 745 LYS A CA 1 \nATOM 316 C C . LYS A 1 50 ? 18.707 38.758 6.587 1.00 32.38 ? 745 LYS A C 1 \nATOM 317 O O . LYS A 1 50 ? 18.375 38.309 5.493 1.00 33.54 ? 745 LYS A O 1 \nATOM 318 C CB . LYS A 1 50 ? 18.634 36.648 7.936 1.00 30.49 ? 745 LYS A CB 1 \nATOM 319 C CG . LYS A 1 50 ? 20.146 36.452 8.012 1.00 32.67 ? 745 LYS A CG 1 \nATOM 320 C CD . LYS A 1 50 ? 20.469 34.989 8.267 1.00 35.14 ? 745 LYS A CD 1 \nATOM 321 C CE . LYS A 1 50 ? 21.929 34.759 8.577 1.00 41.95 ? 745 LYS A CE 1 \nATOM 322 N NZ . LYS A 1 50 ? 22.111 33.407 9.194 1.00 39.80 ? 745 LYS A NZ 1 \nATOM 323 N N . GLU A 1 51 ? 19.494 39.820 6.744 1.00 34.46 ? 746 GLU A N 1 \nATOM 324 C CA . GLU A 1 51 ? 20.122 40.490 5.607 1.00 35.56 ? 746 GLU A CA 1 \nATOM 325 C C . GLU A 1 51 ? 21.575 40.052 5.533 1.00 39.54 ? 746 GLU A C 1 \nATOM 326 O O . GLU A 1 51 ? 22.374 40.396 6.405 1.00 40.22 ? 746 GLU A O 1 \nATOM 327 C CB . GLU A 1 51 ? 20.010 42.010 5.736 1.00 36.26 ? 746 GLU A CB 1 \nATOM 328 C CG . GLU A 1 51 ? 20.608 42.769 4.544 1.00 40.38 ? 746 GLU A CG 1 \nATOM 329 C CD . GLU A 1 51 ? 20.139 44.213 4.439 1.00 48.15 ? 746 GLU A CD 1 \nATOM 330 O OE1 . GLU A 1 51 ? 20.206 44.952 5.445 1.00 47.12 ? 746 GLU A OE1 1 \nATOM 331 O OE2 . GLU A 1 51 ? 19.719 44.613 3.331 1.00 52.07 ? 746 GLU A OE2 1 \nATOM 332 N N . LEU A 1 52 ? 21.907 39.303 4.480 1.00 42.54 ? 747 LEU A N 1 \nATOM 333 C CA . LEU A 1 52 ? 23.237 38.699 4.335 1.00 44.90 ? 747 LEU A CA 1 \nATOM 334 C C . LEU A 1 52 ? 24.327 39.734 4.027 1.00 47.83 ? 747 LEU A C 1 \nATOM 335 O O . LEU A 1 52 ? 24.060 40.757 3.398 1.00 49.37 ? 747 LEU A O 1 \nATOM 336 C CB . LEU A 1 52 ? 23.229 37.612 3.253 1.00 45.35 ? 747 LEU A CB 1 \nATOM 337 C CG . LEU A 1 52 ? 22.176 36.489 3.269 1.00 49.43 ? 747 LEU A CG 1 \nATOM 338 C CD1 . LEU A 1 52 ? 22.488 35.476 2.179 1.00 51.28 ? 747 LEU A CD1 1 \nATOM 339 C CD2 . LEU A 1 52 ? 22.071 35.788 4.619 1.00 49.49 ? 747 LEU A CD2 1 \nATOM 340 N N . ALA A 1 60 ? 23.240 35.856 -10.420 1.00 80.49 ? 755 ALA A N 1 \nATOM 341 C CA . ALA A 1 60 ? 23.194 34.796 -9.419 1.00 78.33 ? 755 ALA A CA 1 \nATOM 342 C C . ALA A 1 60 ? 21.790 34.618 -8.834 1.00 76.35 ? 755 ALA A C 1 \nATOM 343 O O . ALA A 1 60 ? 21.445 33.529 -8.380 1.00 74.50 ? 755 ALA A O 1 \nATOM 344 C CB . ALA A 1 60 ? 24.210 35.062 -8.307 1.00 77.14 ? 755 ALA A CB 1 \nATOM 345 N N . ASN A 1 61 ? 20.993 35.690 -8.861 1.00 76.38 ? 756 ASN A N 1 \nATOM 346 C CA . ASN A 1 61 ? 19.628 35.708 -8.308 1.00 73.90 ? 756 ASN A CA 1 \nATOM 347 C C . ASN A 1 61 ? 18.792 34.467 -8.623 1.00 72.48 ? 756 ASN A C 1 \nATOM 348 O O . ASN A 1 61 ? 18.101 33.938 -7.745 1.00 69.51 ? 756 ASN A O 1 \nATOM 349 C CB . ASN A 1 61 ? 18.871 36.956 -8.781 1.00 75.56 ? 756 ASN A CB 1 \nATOM 350 C CG . ASN A 1 61 ? 19.432 38.246 -8.205 1.00 76.67 ? 756 ASN A CG 1 \nATOM 351 O OD1 . ASN A 1 61 ? 19.231 39.319 -8.774 1.00 81.77 ? 756 ASN A OD1 1 \nATOM 352 N ND2 . ASN A 1 61 ? 20.129 38.153 -7.075 1.00 76.99 ? 756 ASN A ND2 1 \nATOM 353 N N . LYS A 1 62 ? 18.867 34.017 -9.876 1.00 71.62 ? 757 LYS A N 1 \nATOM 354 C CA . LYS A 1 62 ? 18.163 32.828 -10.356 1.00 70.57 ? 757 LYS A CA 1 \nATOM 355 C C . LYS A 1 62 ? 18.558 31.568 -9.574 1.00 68.26 ? 757 LYS A C 1 \nATOM 356 O O . LYS A 1 62 ? 17.717 30.703 -9.308 1.00 66.99 ? 757 LYS A O 1 \nATOM 357 C CB . LYS A 1 62 ? 18.443 32.639 -11.852 1.00 73.71 ? 757 LYS A CB 1 \nATOM 358 C CG . LYS A 1 62 ? 17.529 31.656 -12.565 1.00 74.00 ? 757 LYS A CG 1 \nATOM 359 C CD . LYS A 1 62 ? 17.872 31.573 -14.046 1.00 76.43 ? 757 LYS A CD 1 \nATOM 360 C CE . LYS A 1 62 ? 17.060 30.493 -14.742 1.00 77.87 ? 757 LYS A CE 1 \nATOM 361 N NZ . LYS A 1 62 ? 17.410 30.364 -16.187 1.00 81.86 ? 757 LYS A NZ 1 \nATOM 362 N N . GLU A 1 63 ? 19.837 31.479 -9.213 1.00 66.40 ? 758 GLU A N 1 \nATOM 363 C CA . GLU A 1 63 ? 20.368 30.346 -8.463 1.00 64.42 ? 758 GLU A CA 1 \nATOM 364 C C . GLU A 1 63 ? 20.004 30.459 -6.985 1.00 59.54 ? 758 GLU A C 1 \nATOM 365 O O . GLU A 1 63 ? 19.653 29.460 -6.357 1.00 57.96 ? 758 GLU A O 1 \nATOM 366 C CB . GLU A 1 63 ? 21.888 30.262 -8.637 1.00 68.09 ? 758 GLU A CB 1 \nATOM 367 C CG . GLU A 1 63 ? 22.528 28.942 -8.199 1.00 71.79 ? 758 GLU A CG 1 \nATOM 368 C CD . GLU A 1 63 ? 23.974 28.808 -8.669 1.00 79.14 ? 758 GLU A CD 1 \nATOM 369 O OE1 . GLU A 1 63 ? 24.749 29.780 -8.524 1.00 81.01 ? 758 GLU A OE1 1 \nATOM 370 O OE2 . GLU A 1 63 ? 24.337 27.729 -9.186 1.00 82.08 ? 758 GLU A OE2 1 \nATOM 371 N N . ILE A 1 64 ? 20.093 31.676 -6.443 1.00 55.69 ? 759 ILE A N 1 \nATOM 372 C CA . ILE A 1 64 ? 19.715 31.953 -5.053 1.00 50.88 ? 759 ILE A CA 1 \nATOM 373 C C . ILE A 1 64 ? 18.243 31.623 -4.802 1.00 47.19 ? 759 ILE A C 1 \nATOM 374 O O . ILE A 1 64 ? 17.897 31.047 -3.763 1.00 42.77 ? 759 ILE A O 1 \nATOM 375 C CB . ILE A 1 64 ? 20.015 33.424 -4.651 1.00 52.52 ? 759 ILE A CB 1 \nATOM 376 C CG1 . ILE A 1 64 ? 21.527 33.676 -4.640 1.00 57.21 ? 759 ILE A CG1 1 \nATOM 377 C CG2 . ILE A 1 64 ? 19.397 33.759 -3.287 1.00 45.28 ? 759 ILE A CG2 1 \nATOM 378 C CD1 . ILE A 1 64 ? 21.917 35.146 -4.746 1.00 63.48 ? 759 ILE A CD1 1 \nATOM 379 N N . LEU A 1 65 ? 17.389 31.982 -5.757 1.00 46.25 ? 760 LEU A N 1 \nATOM 380 C CA . LEU A 1 65 ? 15.966 31.671 -5.681 1.00 44.03 ? 760 LEU A CA 1 \nATOM 381 C C . LEU A 1 65 ? 15.712 30.168 -5.697 1.00 43.37 ? 760 LEU A C 1 \nATOM 382 O O . LEU A 1 65 ? 14.840 29.684 -4.981 1.00 39.49 ? 760 LEU A O 1 \nATOM 383 C CB . LEU A 1 65 ? 15.193 32.346 -6.820 1.00 47.02 ? 760 LEU A CB 1 \nATOM 384 C CG . LEU A 1 65 ? 14.975 33.858 -6.727 1.00 44.87 ? 760 LEU A CG 1 \nATOM 385 C CD1 . LEU A 1 65 ? 14.241 34.352 -7.975 1.00 52.28 ? 760 LEU A CD1 1 \nATOM 386 C CD2 . LEU A 1 65 ? 14.217 34.251 -5.471 1.00 45.43 ? 760 LEU A CD2 1 \nATOM 387 N N . ASP A 1 66 ? 16.470 29.443 -6.525 1.00 45.95 ? 761 ASP A N 1 \nATOM 388 C CA . ASP A 1 66 ? 16.366 27.986 -6.626 1.00 47.05 ? 761 ASP A CA 1 \nATOM 389 C C . ASP A 1 66 ? 16.640 27.341 -5.268 1.00 45.55 ? 761 ASP A C 1 \nATOM 390 O O . ASP A 1 66 ? 15.875 26.487 -4.808 1.00 45.01 ? 761 ASP A O 1 \nATOM 391 C CB . ASP A 1 66 ? 17.341 27.465 -7.693 1.00 51.09 ? 761 ASP A CB 1 \nATOM 392 C CG . ASP A 1 66 ? 17.136 25.993 -8.027 1.00 56.84 ? 761 ASP A CG 1 \nATOM 393 O OD1 . ASP A 1 66 ? 18.070 25.383 -8.597 1.00 61.30 ? 761 ASP A OD1 1 \nATOM 394 O OD2 . ASP A 1 66 ? 16.051 25.444 -7.739 1.00 61.56 ? 761 ASP A OD2 1 \nATOM 395 N N . GLU A 1 67 ? 17.716 27.782 -4.618 1.00 44.56 ? 762 GLU A N 1 \nATOM 396 C CA . GLU A 1 67 ? 18.069 27.296 -3.279 1.00 43.82 ? 762 GLU A CA 1 \nATOM 397 C C . GLU A 1 67 ? 17.061 27.715 -2.213 1.00 39.77 ? 762 GLU A C 1 \nATOM 398 O O . GLU A 1 67 ? 16.693 26.912 -1.346 1.00 38.25 ? 762 GLU A O 1 \nATOM 399 C CB . GLU A 1 67 ? 19.487 27.739 -2.892 1.00 47.69 ? 762 GLU A CB 1 \nATOM 400 C CG . GLU A 1 67 ? 20.594 27.143 -3.770 1.00 56.04 ? 762 GLU A CG 1 \nATOM 401 C CD . GLU A 1 67 ? 20.631 25.620 -3.739 1.00 62.20 ? 762 GLU A CD 1 \nATOM 402 O OE1 . GLU A 1 67 ? 20.806 25.015 -4.818 1.00 66.60 ? 762 GLU A OE1 1 \nATOM 403 O OE2 . GLU A 1 67 ? 20.478 25.029 -2.643 1.00 64.84 ? 762 GLU A OE2 1 \nATOM 404 N N . ALA A 1 68 ? 16.602 28.964 -2.283 1.00 35.00 ? 763 ALA A N 1 \nATOM 405 C CA . ALA A 1 68 ? 15.615 29.469 -1.338 1.00 32.23 ? 763 ALA A CA 1 \nATOM 406 C C . ALA A 1 68 ? 14.284 28.722 -1.421 1.00 29.15 ? 763 ALA A C 1 \nATOM 407 O O . ALA A 1 68 ? 13.607 28.566 -0.410 1.00 29.38 ? 763 ALA A O 1 \nATOM 408 C CB . ALA A 1 68 ? 15.390 30.960 -1.527 1.00 31.52 ? 763 ALA A CB 1 \nATOM 409 N N . TYR A 1 69 ? 13.914 28.259 -2.611 1.00 29.49 ? 764 TYR A N 1 \nATOM 410 C CA . TYR A 1 69 ? 12.665 27.506 -2.747 1.00 28.40 ? 764 TYR A CA 1 \nATOM 411 C C . TYR A 1 69 ? 12.638 26.272 -1.841 1.00 28.05 ? 764 TYR A C 1 \nATOM 412 O O . TYR A 1 69 ? 11.625 25.993 -1.185 1.00 28.91 ? 764 TYR A O 1 \nATOM 413 C CB . TYR A 1 69 ? 12.411 27.083 -4.197 1.00 27.88 ? 764 TYR A CB 1 \nATOM 414 C CG . TYR A 1 69 ? 11.103 26.334 -4.366 1.00 28.23 ? 764 TYR A CG 1 \nATOM 415 C CD1 . TYR A 1 69 ? 11.072 24.932 -4.370 1.00 29.74 ? 764 TYR A CD1 1 \nATOM 416 C CD2 . TYR A 1 69 ? 9.907 27.027 -4.498 1.00 33.39 ? 764 TYR A CD2 1 \nATOM 417 C CE1 . TYR A 1 69 ? 9.850 24.242 -4.520 1.00 28.24 ? 764 TYR A CE1 1 \nATOM 418 C CE2 . TYR A 1 69 ? 8.686 26.353 -4.656 1.00 30.22 ? 764 TYR A CE2 1 \nATOM 419 C CZ . TYR A 1 69 ? 8.675 24.965 -4.652 1.00 30.79 ? 764 TYR A CZ 1 \nATOM 420 O OH . TYR A 1 69 ? 7.482 24.309 -4.806 1.00 30.62 ? 764 TYR A OH 1 \nATOM 421 N N . VAL A 1 70 ? 13.756 25.548 -1.794 1.00 29.75 ? 765 VAL A N 1 \nATOM 422 C CA . VAL A 1 70 ? 13.853 24.358 -0.943 1.00 31.28 ? 765 VAL A CA 1 \nATOM 423 C C . VAL A 1 70 ? 13.610 24.748 0.524 1.00 29.68 ? 765 VAL A C 1 \nATOM 424 O O . VAL A 1 70 ? 12.867 24.070 1.243 1.00 28.64 ? 765 VAL A O 1 \nATOM 425 C CB . VAL A 1 70 ? 15.211 23.632 -1.131 1.00 34.26 ? 765 VAL A CB 1 \nATOM 426 C CG1 . VAL A 1 70 ? 15.283 22.378 -0.280 1.00 36.11 ? 765 VAL A CG1 1 \nATOM 427 C CG2 . VAL A 1 70 ? 15.431 23.275 -2.598 1.00 39.10 ? 765 VAL A CG2 1 \nATOM 428 N N . MET A 1 71 ? 14.203 25.871 0.945 1.00 27.10 ? 766 MET A N 1 \nATOM 429 C CA . MET A 1 71 ? 14.027 26.388 2.310 1.00 25.16 ? 766 MET A CA 1 \nATOM 430 C C . MET A 1 71 ? 12.590 26.823 2.617 1.00 26.38 ? 766 MET A C 1 \nATOM 431 O O . MET A 1 71 ? 12.164 26.835 3.777 1.00 27.82 ? 766 MET A O 1 \nATOM 432 C CB . MET A 1 71 ? 14.961 27.575 2.539 1.00 26.73 ? 766 MET A CB 1 \nATOM 433 C CG . MET A 1 71 ? 16.436 27.236 2.460 1.00 31.84 ? 766 MET A CG 1 \nATOM 434 S SD . MET A 1 71 ? 17.493 28.683 2.146 1.00 38.26 ? 766 MET A SD 1 \nATOM 435 C CE . MET A 1 71 ? 16.676 29.967 3.065 1.00 41.11 ? 766 MET A CE 1 \nATOM 436 N N . ALA A 1 72 ? 11.848 27.207 1.581 1.00 26.98 ? 767 ALA A N 1 \nATOM 437 C CA . ALA A 1 72 ? 10.444 27.573 1.741 1.00 25.51 ? 767 ALA A CA 1 \nATOM 438 C C . ALA A 1 72 ? 9.483 26.383 1.708 1.00 25.47 ? 767 ALA A C 1 \nATOM 439 O O . ALA A 1 72 ? 8.320 26.502 2.112 1.00 28.97 ? 767 ALA A O 1 \nATOM 440 C CB . ALA A 1 72 ? 10.033 28.592 0.685 1.00 25.91 ? 767 ALA A CB 1 \nATOM 441 N N . SER A 1 73 ? 9.960 25.252 1.202 1.00 26.54 ? 768 SER A N 1 \nATOM 442 C CA . SER A 1 73 ? 9.115 24.091 0.971 1.00 29.36 ? 768 SER A CA 1 \nATOM 443 C C . SER A 1 73 ? 9.082 23.098 2.145 1.00 30.35 ? 768 SER A C 1 \nATOM 444 O O . SER A 1 73 ? 8.234 22.214 2.187 1.00 32.86 ? 768 SER A O 1 \nATOM 445 C CB . SER A 1 73 ? 9.573 23.386 -0.307 1.00 31.92 ? 768 SER A CB 1 \nATOM 446 O OG . SER A 1 73 ? 10.702 22.593 -0.023 1.00 38.69 ? 768 SER A OG 1 \nATOM 447 N N . VAL A 1 74 ? 10.003 23.237 3.092 1.00 29.09 ? 769 VAL A N 1 \nATOM 448 C CA . VAL A 1 74 ? 10.046 22.304 4.228 1.00 28.38 ? 769 VAL A CA 1 \nATOM 449 C C . VAL A 1 74 ? 8.808 22.453 5.102 1.00 30.76 ? 769 VAL A C 1 \nATOM 450 O O . VAL A 1 74 ? 8.341 23.558 5.368 1.00 33.90 ? 769 VAL A O 1 \nATOM 451 C CB . VAL A 1 74 ? 11.320 22.474 5.075 1.00 28.98 ? 769 VAL A CB 1 \nATOM 452 C CG1 . VAL A 1 74 ? 12.540 22.016 4.283 1.00 32.76 ? 769 VAL A CG1 1 \nATOM 453 C CG2 . VAL A 1 74 ? 11.489 23.927 5.538 1.00 31.36 ? 769 VAL A CG2 1 \nATOM 454 N N . ASP A 1 75 ? 8.269 21.322 5.528 1.00 29.73 ? 770 ASP A N 1 \nATOM 455 C CA . ASP A 1 75 ? 7.088 21.321 6.362 1.00 31.69 ? 770 ASP A CA 1 \nATOM 456 C C . ASP A 1 75 ? 7.261 20.238 7.405 1.00 28.18 ? 770 ASP A C 1 \nATOM 457 O O . ASP A 1 75 ? 6.951 19.074 7.177 1.00 29.11 ? 770 ASP A O 1 \nATOM 458 C CB . ASP A 1 75 ? 5.845 21.082 5.501 1.00 32.57 ? 770 ASP A CB 1 \nATOM 459 C CG . ASP A 1 75 ? 4.555 21.064 6.310 1.00 40.47 ? 770 ASP A CG 1 \nATOM 460 O OD1 . ASP A 1 75 ? 4.545 21.548 7.462 1.00 37.18 ? 770 ASP A OD1 1 \nATOM 461 O OD2 . ASP A 1 75 ? 3.550 20.552 5.781 1.00 49.33 ? 770 ASP A OD2 1 \nATOM 462 N N . ASN A 1 76 ? 7.841 20.644 8.531 1.00 25.40 ? 771 ASN A N 1 \nATOM 463 C CA . ASN A 1 76 ? 8.050 19.763 9.673 1.00 27.42 ? 771 ASN A CA 1 \nATOM 464 C C . ASN A 1 76 ? 7.988 20.614 10.937 1.00 26.77 ? 771 ASN A C 1 \nATOM 465 O O . ASN A 1 76 ? 8.534 21.723 10.943 1.00 26.16 ? 771 ASN A O 1 \nATOM 466 C CB . ASN A 1 76 ? 9.429 19.099 9.588 1.00 25.85 ? 771 ASN A CB 1 \nATOM 467 C CG . ASN A 1 76 ? 9.677 18.155 10.739 1.00 23.95 ? 771 ASN A CG 1 \nATOM 468 O OD1 . ASN A 1 76 ? 10.210 18.557 11.764 1.00 27.36 ? 771 ASN A OD1 1 \nATOM 469 N ND2 . ASN A 1 76 ? 9.283 16.897 10.580 1.00 26.36 ? 771 ASN A ND2 1 \nATOM 470 N N . PRO A 1 77 ? 7.340 20.106 12.010 1.00 28.94 ? 772 PRO A N 1 \nATOM 471 C CA . PRO A 1 77 ? 7.233 20.934 13.233 1.00 28.83 ? 772 PRO A CA 1 \nATOM 472 C C . PRO A 1 77 ? 8.581 21.363 13.847 1.00 28.30 ? 772 PRO A C 1 \nATOM 473 O O . PRO A 1 77 ? 8.615 22.318 14.629 1.00 28.75 ? 772 PRO A O 1 \nATOM 474 C CB . PRO A 1 77 ? 6.455 20.043 14.216 1.00 31.91 ? 772 PRO A CB 1 \nATOM 475 C CG . PRO A 1 77 ? 5.842 18.960 13.401 1.00 35.59 ? 772 PRO A CG 1 \nATOM 476 C CD . PRO A 1 77 ? 6.644 18.812 12.144 1.00 27.83 ? 772 PRO A CD 1 \nATOM 477 N N . HIS A 1 78 ? 9.674 20.679 13.505 1.00 25.21 ? 773 HIS A N 1 \nATOM 478 C CA . HIS A 1 78 ? 10.997 20.997 14.099 1.00 23.73 ? 773 HIS A CA 1 \nATOM 479 C C . HIS A 1 78 ? 12.014 21.619 13.168 1.00 22.51 ? 773 HIS A C 1 \nATOM 480 O O . HIS A 1 78 ? 13.205 21.605 13.470 1.00 23.03 ? 773 HIS A O 1 \nATOM 481 C CB . HIS A 1 78 ? 11.555 19.772 14.821 1.00 24.97 ? 773 HIS A CB 1 \nATOM 482 C CG . HIS A 1 78 ? 10.586 19.247 15.826 1.00 30.51 ? 773 HIS A CG 1 \nATOM 483 N ND1 . HIS A 1 78 ? 10.166 20.006 16.895 1.00 33.76 ? 773 HIS A ND1 1 \nATOM 484 C CD2 . HIS A 1 78 ? 9.876 18.101 15.867 1.00 32.33 ? 773 HIS A CD2 1 \nATOM 485 C CE1 . HIS A 1 78 ? 9.257 19.328 17.576 1.00 32.09 ? 773 HIS A CE1 1 \nATOM 486 N NE2 . HIS A 1 78 ? 9.066 18.169 16.972 1.00 33.14 ? 773 HIS A NE2 1 \nATOM 487 N N . VAL A 1 79 ? 11.534 22.172 12.055 1.00 22.06 ? 774 VAL A N 1 \nATOM 488 C CA . VAL A 1 79 ? 12.356 22.824 11.070 1.00 22.22 ? 774 VAL A CA 1 \nATOM 489 C C . VAL A 1 79 ? 11.680 24.143 10.708 1.00 20.17 ? 774 VAL A C 1 \nATOM 490 O O . VAL A 1 79 ? 10.476 24.165 10.389 1.00 23.89 ? 774 VAL A O 1 \nATOM 491 C CB . VAL A 1 79 ? 12.529 21.959 9.804 1.00 23.59 ? 774 VAL A CB 1 \nATOM 492 C CG1 . VAL A 1 79 ? 13.481 22.641 8.825 1.00 26.58 ? 774 VAL A CG1 1 \nATOM 493 C CG2 . VAL A 1 79 ? 13.076 20.558 10.163 1.00 24.88 ? 774 VAL A CG2 1 \nATOM 494 N N . CYS A 1 80 ? 12.414 25.242 10.843 1.00 23.81 ? 775 CYS A N 1 \nATOM 495 C CA . CYS A 1 80 ? 11.913 26.556 10.391 1.00 22.25 ? 775 CYS A CA 1 \nATOM 496 C C . CYS A 1 80 ? 11.769 26.585 8.879 1.00 24.37 ? 775 CYS A C 1 \nATOM 497 O O . CYS A 1 80 ? 12.459 25.869 8.179 1.00 25.31 ? 775 CYS A O 1 \nATOM 498 C CB . CYS A 1 80 ? 12.802 27.689 10.825 1.00 23.15 ? 775 CYS A CB 1 \nATOM 499 S SG . CYS A 1 80 ? 12.920 27.902 12.633 1.00 27.78 ? 775 CYS A SG 1 \nATOM 500 N N . ARG A 1 81 ? 10.824 27.391 8.397 1.00 25.88 ? 776 ARG A N 1 \nATOM 501 C CA . ARG A 1 81 ? 10.556 27.503 6.973 1.00 25.82 ? 776 ARG A CA 1 \nATOM 502 C C . ARG A 1 81 ? 10.780 28.965 6.573 1.00 23.41 ? 776 ARG A C 1 \nATOM 503 O O . ARG A 1 81 ? 10.435 29.870 7.322 1.00 24.63 ? 776 ARG A O 1 \nATOM 504 C CB . ARG A 1 81 ? 9.083 27.118 6.710 1.00 27.15 ? 776 ARG A CB 1 \nATOM 505 C CG . ARG A 1 81 ? 8.713 26.920 5.242 1.00 36.24 ? 776 ARG A CG 1 \nATOM 506 C CD . ARG A 1 81 ? 7.196 26.635 5.039 1.00 34.99 ? 776 ARG A CD 1 \nATOM 507 N NE . ARG A 1 81 ? 6.370 27.842 5.056 1.00 46.30 ? 776 ARG A NE 1 \nATOM 508 C CZ . ARG A 1 81 ? 6.257 28.725 4.062 1.00 43.62 ? 776 ARG A CZ 1 \nATOM 509 N NH1 . ARG A 1 81 ? 6.927 28.584 2.921 1.00 40.95 ? 776 ARG A NH1 1 \nATOM 510 N NH2 . ARG A 1 81 ? 5.471 29.778 4.216 1.00 50.43 ? 776 ARG A NH2 1 \nATOM 511 N N . LEU A 1 82 ? 11.340 29.182 5.388 1.00 24.58 ? 777 LEU A N 1 \nATOM 512 C CA . LEU A 1 82 ? 11.434 30.522 4.824 1.00 24.27 ? 777 LEU A CA 1 \nATOM 513 C C . LEU A 1 82 ? 10.061 30.922 4.336 1.00 27.46 ? 777 LEU A C 1 \nATOM 514 O O . LEU A 1 82 ? 9.396 30.144 3.637 1.00 29.61 ? 777 LEU A O 1 \nATOM 515 C CB . LEU A 1 82 ? 12.454 30.569 3.679 1.00 26.64 ? 777 LEU A CB 1 \nATOM 516 C CG . LEU A 1 82 ? 13.063 31.890 3.258 1.00 37.50 ? 777 LEU A CG 1 \nATOM 517 C CD1 . LEU A 1 82 ? 13.924 32.427 4.400 1.00 37.43 ? 777 LEU A CD1 1 \nATOM 518 C CD2 . LEU A 1 82 ? 13.895 31.657 2.010 1.00 38.61 ? 777 LEU A CD2 1 \nATOM 519 N N . LEU A 1 83 ? 9.625 32.120 4.714 1.00 26.19 ? 778 LEU A N 1 \nATOM 520 C CA . LEU A 1 83 ? 8.312 32.631 4.289 1.00 28.46 ? 778 LEU A CA 1 \nATOM 521 C C . LEU A 1 83 ? 8.435 33.436 3.010 1.00 30.55 ? 778 LEU A C 1 \nATOM 522 O O . LEU A 1 83 ? 7.521 33.449 2.164 1.00 32.61 ? 778 LEU A O 1 \nATOM 523 C CB . LEU A 1 83 ? 7.727 33.546 5.361 1.00 28.94 ? 778 LEU A CB 1 \nATOM 524 C CG . LEU A 1 83 ? 7.402 32.966 6.742 1.00 35.69 ? 778 LEU A CG 1 \nATOM 525 C CD1 . LEU A 1 83 ? 6.944 34.079 7.652 1.00 37.36 ? 778 LEU A CD1 1 \nATOM 526 C CD2 . LEU A 1 83 ? 6.330 31.889 6.632 1.00 43.47 ? 778 LEU A CD2 1 \nATOM 527 N N . GLY A 1 84 ? 9.548 34.140 2.887 1.00 28.98 ? 779 GLY A N 1 \nATOM 528 C CA . GLY A 1 84 ? 9.731 35.051 1.771 1.00 30.39 ? 779 GLY A CA 1 \nATOM 529 C C . GLY A 1 84 ? 11.154 35.494 1.592 1.00 28.15 ? 779 GLY A C 1 \nATOM 530 O O . GLY A 1 84 ? 12.021 35.240 2.421 1.00 28.15 ? 779 GLY A O 1 \nATOM 531 N N . ILE A 1 85 ? 11.384 36.175 0.480 1.00 29.05 ? 780 ILE A N 1 \nATOM 532 C CA . ILE A 1 85 ? 12.713 36.626 0.122 1.00 29.58 ? 780 ILE A CA 1 \nATOM 533 C C . ILE A 1 85 ? 12.590 37.964 -0.579 1.00 33.48 ? 780 ILE A C 1 \nATOM 534 O O . ILE A 1 85 ? 11.603 38.236 -1.275 1.00 34.14 ? 780 ILE A O 1 \nATOM 535 C CB . ILE A 1 85 ? 13.436 35.572 -0.759 1.00 29.86 ? 780 ILE A CB 1 \nATOM 536 C CG1 . ILE A 1 85 ? 14.909 35.925 -0.967 1.00 34.48 ? 780 ILE A CG1 1 \nATOM 537 C CG2 . ILE A 1 85 ? 12.717 35.387 -2.102 1.00 33.32 ? 780 ILE A CG2 1 \nATOM 538 C CD1 . ILE A 1 85 ? 15.766 34.744 -1.391 1.00 36.31 ? 780 ILE A CD1 1 \nATOM 539 N N . CYS A 1 86 ? 13.592 38.804 -0.363 1.00 33.12 ? 781 CYS A N 1 \nATOM 540 C CA . CYS A 1 86 ? 13.692 40.072 -1.059 1.00 38.64 ? 781 CYS A CA 1 \nATOM 541 C C . CYS A 1 86 ? 15.101 40.220 -1.621 1.00 39.87 ? 781 CYS A C 1 \nATOM 542 O O . CYS A 1 86 ? 16.079 40.281 -0.877 1.00 39.17 ? 781 CYS A O 1 \nATOM 543 C CB . CYS A 1 86 ? 13.356 41.227 -0.120 1.00 39.56 ? 781 CYS A CB 1 \nATOM 544 S SG . CYS A 1 86 ? 13.381 42.848 -0.940 1.00 44.64 ? 781 CYS A SG 1 \nATOM 545 N N . LEU A 1 87 ? 15.195 40.268 -2.948 1.00 43.13 ? 782 LEU A N 1 \nATOM 546 C CA . LEU A 1 87 ? 16.483 40.371 -3.619 1.00 48.45 ? 782 LEU A CA 1 \nATOM 547 C C . LEU A 1 87 ? 16.662 41.766 -4.203 1.00 51.61 ? 782 LEU A C 1 \nATOM 548 O O . LEU A 1 87 ? 16.013 42.124 -5.185 1.00 53.81 ? 782 LEU A O 1 \nATOM 549 C CB . LEU A 1 87 ? 16.610 39.312 -4.729 1.00 50.14 ? 782 LEU A CB 1 \nATOM 550 C CG . LEU A 1 87 ? 16.580 37.822 -4.367 1.00 51.11 ? 782 LEU A CG 1 \nATOM 551 C CD1 . LEU A 1 87 ? 16.835 36.985 -5.609 1.00 56.83 ? 782 LEU A CD1 1 \nATOM 552 C CD2 . LEU A 1 87 ? 17.598 37.479 -3.284 1.00 55.01 ? 782 LEU A CD2 1 \nATOM 553 N N . THR A 1 88 ? 17.528 42.550 -3.569 1.00 54.10 ? 783 THR A N 1 \nATOM 554 C CA . THR A 1 88 ? 17.919 43.868 -4.067 1.00 58.77 ? 783 THR A CA 1 \nATOM 555 C C . THR A 1 88 ? 19.444 43.875 -4.231 1.00 60.87 ? 783 THR A C 1 \nATOM 556 O O . THR A 1 88 ? 20.003 42.991 -4.885 1.00 61.10 ? 783 THR A O 1 \nATOM 557 C CB . THR A 1 88 ? 17.447 45.011 -3.121 1.00 58.39 ? 783 THR A CB 1 \nATOM 558 O OG1 . THR A 1 88 ? 18.023 44.837 -1.822 1.00 56.42 ? 783 THR A OG1 1 \nATOM 559 C CG2 . THR A 1 88 ? 15.921 45.033 -2.998 1.00 56.30 ? 783 THR A CG2 1 \nATOM 560 N N . SER A 1 89 ? 20.108 44.859 -3.629 1.00 61.89 ? 784 SER A N 1 \nATOM 561 C CA . SER A 1 89 ? 21.565 44.881 -3.535 1.00 63.70 ? 784 SER A CA 1 \nATOM 562 C C . SER A 1 89 ? 22.044 43.795 -2.576 1.00 60.28 ? 784 SER A C 1 \nATOM 563 O O . SER A 1 89 ? 23.157 43.278 -2.707 1.00 59.89 ? 784 SER A O 1 \nATOM 564 C CB . SER A 1 89 ? 22.038 46.246 -3.038 1.00 66.18 ? 784 SER A CB 1 \nATOM 565 O OG . SER A 1 89 ? 21.306 47.290 -3.658 1.00 73.25 ? 784 SER A OG 1 \nATOM 566 N N . THR A 1 90 ? 21.188 43.469 -1.608 1.00 56.25 ? 785 THR A N 1 \nATOM 567 C CA . THR A 1 90 ? 21.442 42.410 -0.641 1.00 54.13 ? 785 THR A CA 1 \nATOM 568 C C . THR A 1 90 ? 20.399 41.310 -0.768 1.00 50.11 ? 785 THR A C 1 \nATOM 569 O O . THR A 1 90 ? 19.349 41.492 -1.398 1.00 51.30 ? 785 THR A O 1 \nATOM 570 C CB . THR A 1 90 ? 21.347 42.931 0.804 1.00 51.99 ? 785 THR A CB 1 \nATOM 571 O OG1 . THR A 1 90 ? 20.033 43.462 1.027 1.00 54.16 ? 785 THR A OG1 1 \nATOM 572 C CG2 . THR A 1 90 ? 22.399 44.010 1.080 1.00 53.56 ? 785 THR A CG2 1 \nATOM 573 N N . VAL A 1 91 ? 20.692 40.171 -0.153 1.00 46.27 ? 786 VAL A N 1 \nATOM 574 C CA . VAL A 1 91 ? 19.720 39.106 -0.006 1.00 42.06 ? 786 VAL A CA 1 \nATOM 575 C C . VAL A 1 91 ? 19.116 39.271 1.389 1.00 37.90 ? 786 VAL A C 1 \nATOM 576 O O . VAL A 1 91 ? 19.850 39.337 2.379 1.00 40.99 ? 786 VAL A O 1 \nATOM 577 C CB . VAL A 1 91 ? 20.377 37.710 -0.141 1.00 43.34 ? 786 VAL A CB 1 \nATOM 578 C CG1 . VAL A 1 91 ? 19.344 36.600 0.033 1.00 44.70 ? 786 VAL A CG1 1 \nATOM 579 C CG2 . VAL A 1 91 ? 21.066 37.564 -1.500 1.00 48.82 ? 786 VAL A CG2 1 \nATOM 580 N N . GLN A 1 92 ? 17.793 39.379 1.452 1.00 35.43 ? 787 GLN A N 1 \nATOM 581 C CA . GLN A 1 92 ? 17.077 39.356 2.733 1.00 33.63 ? 787 GLN A CA 1 \nATOM 582 C C . GLN A 1 92 ? 16.128 38.161 2.787 1.00 32.64 ? 787 GLN A C 1 \nATOM 583 O O . GLN A 1 92 ? 15.336 37.942 1.863 1.00 33.78 ? 787 GLN A O 1 \nATOM 584 C CB . GLN A 1 92 ? 16.300 40.653 2.958 1.00 34.08 ? 787 GLN A CB 1 \nATOM 585 C CG . GLN A 1 92 ? 17.177 41.856 3.212 1.00 38.85 ? 787 GLN A CG 1 \nATOM 586 C CD . GLN A 1 92 ? 16.383 43.131 3.408 1.00 42.90 ? 787 GLN A CD 1 \nATOM 587 O OE1 . GLN A 1 92 ? 16.084 43.521 4.539 1.00 39.70 ? 787 GLN A OE1 1 \nATOM 588 N NE2 . GLN A 1 92 ? 16.047 43.792 2.312 1.00 41.09 ? 787 GLN A NE2 1 \nATOM 589 N N . LEU A 1 93 ? 16.216 37.399 3.877 1.00 27.83 ? 788 LEU A N 1 \nATOM 590 C CA . LEU A 1 93 ? 15.415 36.202 4.084 1.00 29.05 ? 788 LEU A CA 1 \nATOM 591 C C . LEU A 1 93 ? 14.410 36.499 5.192 1.00 26.95 ? 788 LEU A C 1 \nATOM 592 O O . LEU A 1 93 ? 14.792 37.053 6.216 1.00 27.03 ? 788 LEU A O 1 \nATOM 593 C CB . LEU A 1 93 ? 16.314 35.031 4.495 1.00 28.96 ? 788 LEU A CB 1 \nATOM 594 C CG . LEU A 1 93 ? 17.497 34.697 3.575 1.00 32.14 ? 788 LEU A CG 1 \nATOM 595 C CD1 . LEU A 1 93 ? 18.317 33.573 4.169 1.00 36.10 ? 788 LEU A CD1 1 \nATOM 596 C CD2 . LEU A 1 93 ? 17.028 34.337 2.158 1.00 33.49 ? 788 LEU A CD2 1 \nATOM 597 N N . ILE A 1 94 ? 13.142 36.158 4.972 1.00 26.38 ? 789 ILE A N 1 \nATOM 598 C CA . ILE A 1 94 ? 12.074 36.467 5.925 1.00 24.82 ? 789 ILE A CA 1 \nATOM 599 C C . ILE A 1 94 ? 11.460 35.178 6.437 1.00 22.67 ? 789 ILE A C 1 \nATOM 600 O O . ILE A 1 94 ? 11.146 34.284 5.653 1.00 23.07 ? 789 ILE A O 1 \nATOM 601 C CB . ILE A 1 94 ? 10.967 37.363 5.298 1.00 27.08 ? 789 ILE A CB 1 \nATOM 602 C CG1 . ILE A 1 94 ? 11.517 38.746 4.924 1.00 29.94 ? 789 ILE A CG1 1 \nATOM 603 C CG2 . ILE A 1 94 ? 9.819 37.569 6.280 1.00 27.16 ? 789 ILE A CG2 1 \nATOM 604 C CD1 . ILE A 1 94 ? 12.047 38.835 3.512 1.00 37.30 ? 789 ILE A CD1 1 \nATOM 605 N N . THR A 1 95 ? 11.330 35.078 7.754 1.00 23.29 ? 790 THR A N 1 \nATOM 606 C CA . THR A 1 95 ? 10.838 33.853 8.375 1.00 23.84 ? 790 THR A CA 1 \nATOM 607 C C . THR A 1 95 ? 10.042 34.211 9.609 1.00 23.41 ? 790 THR A C 1 \nATOM 608 O O . THR A 1 95 ? 10.178 35.325 10.124 1.00 23.92 ? 790 THR A O 1 \nATOM 609 C CB . THR A 1 95 ? 12.007 32.897 8.750 1.00 26.09 ? 790 THR A CB 1 \nATOM 610 O OG1 . THR A 1 95 ? 11.467 31.629 9.124 1.00 27.25 ? 790 THR A OG1 1 \nATOM 611 C CG2 . THR A 1 95 ? 12.875 33.449 9.914 1.00 22.15 ? 790 THR A CG2 1 \nATOM 612 N N . GLN A 1 96 ? 9.257 33.262 10.114 1.00 23.32 ? 791 GLN A N 1 \nATOM 613 C CA . GLN A 1 96 ? 8.478 33.512 11.328 1.00 25.58 ? 791 GLN A CA 1 \nATOM 614 C C . GLN A 1 96 ? 9.374 33.823 12.524 1.00 23.38 ? 791 GLN A C 1 \nATOM 615 O O . GLN A 1 96 ? 10.386 33.161 12.758 1.00 25.63 ? 791 GLN A O 1 \nATOM 616 C CB . GLN A 1 96 ? 7.578 32.320 11.657 1.00 28.83 ? 791 GLN A CB 1 \nATOM 617 C CG . GLN A 1 96 ? 6.823 32.484 12.956 1.00 30.93 ? 791 GLN A CG 1 \nATOM 618 C CD . GLN A 1 96 ? 5.864 31.337 13.238 1.00 40.85 ? 791 GLN A CD 1 \nATOM 619 O OE1 . GLN A 1 96 ? 5.878 30.306 12.557 1.00 42.28 ? 791 GLN A OE1 1 \nATOM 620 N NE2 . GLN A 1 96 ? 5.040 31.506 14.265 1.00 38.44 ? 791 GLN A NE2 1 \nATOM 621 N N . LEU A 1 97 ? 9.008 34.851 13.288 1.00 22.32 ? 792 LEU A N 1 \nATOM 622 C CA . LEU A 1 97 ? 9.760 35.179 14.497 1.00 22.54 ? 792 LEU A CA 1 \nATOM 623 C C . LEU A 1 97 ? 9.561 34.123 15.579 1.00 26.72 ? 792 LEU A C 1 \nATOM 624 O O . LEU A 1 97 ? 8.429 33.725 15.874 1.00 28.37 ? 792 LEU A O 1 \nATOM 625 C CB . LEU A 1 97 ? 9.347 36.566 15.007 1.00 24.81 ? 792 LEU A CB 1 \nATOM 626 C CG . LEU A 1 97 ? 10.103 37.108 16.218 1.00 25.02 ? 792 LEU A CG 1 \nATOM 627 C CD1 . LEU A 1 97 ? 11.580 37.392 15.876 1.00 25.39 ? 792 LEU A CD1 1 \nATOM 628 C CD2 . LEU A 1 97 ? 9.411 38.378 16.756 1.00 29.92 ? 792 LEU A CD2 1 \nATOM 629 N N . MET A 1 98 ? 10.667 33.654 16.145 1.00 23.96 ? 793 MET A N 1 \nATOM 630 C CA . MET A 1 98 ? 10.619 32.683 17.233 1.00 25.50 ? 793 MET A CA 1 \nATOM 631 C C . MET A 1 98 ? 10.825 33.443 18.522 1.00 24.19 ? 793 MET A C 1 \nATOM 632 O O . MET A 1 98 ? 11.939 33.910 18.809 1.00 25.47 ? 793 MET A O 1 \nATOM 633 C CB . MET A 1 98 ? 11.700 31.631 17.042 1.00 24.10 ? 793 MET A CB 1 \nATOM 634 C CG . MET A 1 98 ? 11.582 30.834 15.739 1.00 25.93 ? 793 MET A CG 1 \nATOM 635 S SD . MET A 1 98 ? 10.237 29.642 15.891 1.00 32.17 ? 793 MET A SD 1 \nATOM 636 C CE . MET A 1 98 ? 9.053 30.271 14.709 1.00 37.85 ? 793 MET A CE 1 \nATOM 637 N N . PRO A 1 99 ? 9.754 33.584 19.306 1.00 33.86 ? 794 PRO A N 1 \nATOM 638 C CA . PRO A 1 99 ? 9.768 34.671 20.287 1.00 33.40 ? 794 PRO A CA 1 \nATOM 639 C C . PRO A 1 99 ? 10.594 34.414 21.551 1.00 30.27 ? 794 PRO A C 1 \nATOM 640 O O . PRO A 1 99 ? 10.743 35.321 22.362 1.00 32.17 ? 794 PRO A O 1 \nATOM 641 C CB . PRO A 1 99 ? 8.283 34.880 20.617 1.00 37.76 ? 794 PRO A CB 1 \nATOM 642 C CG . PRO A 1 99 ? 7.622 33.580 20.284 1.00 33.90 ? 794 PRO A CG 1 \nATOM 643 C CD . PRO A 1 99 ? 8.454 32.891 19.229 1.00 36.65 ? 794 PRO A CD 1 \nATOM 644 N N . PHE A 1 100 ? 11.121 33.205 21.715 1.00 28.20 ? 795 PHE A N 1 \nATOM 645 C CA . PHE A 1 100 ? 12.014 32.903 22.839 1.00 27.86 ? 795 PHE A CA 1 \nATOM 646 C C . PHE A 1 100 ? 13.496 32.888 22.440 1.00 28.38 ? 795 PHE A C 1 \nATOM 647 O O . PHE A 1 100 ? 14.368 32.625 23.275 1.00 29.19 ? 795 PHE A O 1 \nATOM 648 C CB . PHE A 1 100 ? 11.625 31.587 23.522 1.00 27.14 ? 795 PHE A CB 1 \nATOM 649 C CG . PHE A 1 100 ? 10.336 31.658 24.293 1.00 29.88 ? 795 PHE A CG 1 \nATOM 650 C CD1 . PHE A 1 100 ? 9.115 31.419 23.661 1.00 30.19 ? 795 PHE A CD1 1 \nATOM 651 C CD2 . PHE A 1 100 ? 10.343 31.982 25.653 1.00 32.25 ? 795 PHE A CD2 1 \nATOM 652 C CE1 . PHE A 1 100 ? 7.913 31.494 24.375 1.00 35.17 ? 795 PHE A CE1 1 \nATOM 653 C CE2 . PHE A 1 100 ? 9.153 32.070 26.377 1.00 36.45 ? 795 PHE A CE2 1 \nATOM 654 C CZ . PHE A 1 100 ? 7.932 31.838 25.738 1.00 37.76 ? 795 PHE A CZ 1 \nATOM 655 N N . GLY A 1 101 ? 13.782 33.182 21.176 1.00 27.34 ? 796 GLY A N 1 \nATOM 656 C CA . GLY A 1 101 ? 15.172 33.287 20.719 1.00 25.71 ? 796 GLY A CA 1 \nATOM 657 C C . GLY A 1 101 ? 15.881 31.975 20.490 1.00 27.39 ? 796 GLY A C 1 \nATOM 658 O O . GLY A 1 101 ? 15.242 30.923 20.328 1.00 27.07 ? 796 GLY A O 1 \nATOM 659 N N . CYS A 1 102 ? 17.209 32.028 20.453 1.00 25.45 ? 797 CYS A N 1 \nATOM 660 C CA . CYS A 1 102 ? 17.959 30.806 20.167 1.00 26.28 ? 797 CYS A CA 1 \nATOM 661 C C . CYS A 1 102 ? 18.176 29.952 21.404 1.00 25.75 ? 797 CYS A C 1 \nATOM 662 O O . CYS A 1 102 ? 18.187 30.443 22.537 1.00 24.51 ? 797 CYS A O 1 \nATOM 663 C CB . CYS A 1 102 ? 19.286 31.105 19.473 1.00 30.39 ? 797 CYS A CB 1 \nATOM 664 S SG . CYS A 1 102 ? 20.507 31.826 20.546 1.00 38.00 ? 797 CYS A SG 1 \nATOM 665 N N . LEU A 1 103 ? 18.329 28.649 21.164 1.00 25.54 ? 798 LEU A N 1 \nATOM 666 C CA . LEU A 1 103 ? 18.449 27.684 22.254 1.00 24.23 ? 798 LEU A CA 1 \nATOM 667 C C . LEU A 1 103 ? 19.737 27.816 23.050 1.00 22.90 ? 798 LEU A C 1 \nATOM 668 O O . LEU A 1 103 ? 19.730 27.569 24.263 1.00 25.28 ? 798 LEU A O 1 \nATOM 669 C CB . LEU A 1 103 ? 18.278 26.259 21.720 1.00 23.57 ? 798 LEU A CB 1 \nATOM 670 C CG . LEU A 1 103 ? 18.102 25.136 22.744 1.00 22.46 ? 798 LEU A CG 1 \nATOM 671 C CD1 . LEU A 1 103 ? 16.980 25.365 23.749 1.00 26.39 ? 798 LEU A CD1 1 \nATOM 672 C CD2 . LEU A 1 103 ? 17.926 23.804 21.977 1.00 26.77 ? 798 LEU A CD2 1 \nATOM 673 N N . LEU A 1 104 ? 20.818 28.248 22.400 1.00 25.44 ? 799 LEU A N 1 \nATOM 674 C CA . LEU A 1 104 ? 22.091 28.419 23.100 1.00 25.93 ? 799 LEU A CA 1 \nATOM 675 C C . LEU A 1 104 ? 21.927 29.463 24.210 1.00 27.02 ? 799 LEU A C 1 \nATOM 676 O O . LEU A 1 104 ? 22.253 29.198 25.362 1.00 28.37 ? 799 LEU A O 1 \nATOM 677 C CB . LEU A 1 104 ? 23.204 28.859 22.145 1.00 25.14 ? 799 LEU A CB 1 \nATOM 678 C CG . LEU A 1 104 ? 24.568 29.095 22.801 1.00 28.66 ? 799 LEU A CG 1 \nATOM 679 C CD1 . LEU A 1 104 ? 25.035 27.834 23.541 1.00 26.89 ? 799 LEU A CD1 1 \nATOM 680 C CD2 . LEU A 1 104 ? 25.567 29.526 21.750 1.00 28.31 ? 799 LEU A CD2 1 \nATOM 681 N N . ASP A 1 105 ? 21.418 30.639 23.846 1.00 27.04 ? 800 ASP A N 1 \nATOM 682 C CA . ASP A 1 105 ? 21.181 31.705 24.839 1.00 29.62 ? 800 ASP A CA 1 \nATOM 683 C C . ASP A 1 105 ? 20.190 31.227 25.878 1.00 28.59 ? 800 ASP A C 1 \nATOM 684 O O . ASP A 1 105 ? 20.344 31.490 27.077 1.00 29.60 ? 800 ASP A O 1 \nATOM 685 C CB . ASP A 1 105 ? 20.626 32.965 24.167 1.00 29.74 ? 800 ASP A CB 1 \nATOM 686 C CG . ASP A 1 105 ? 21.652 33.673 23.303 1.00 40.85 ? 800 ASP A CG 1 \nATOM 687 O OD1 . ASP A 1 105 ? 21.231 34.494 22.453 1.00 49.45 ? 800 ASP A OD1 1 \nATOM 688 O OD2 . ASP A 1 105 ? 22.866 33.411 23.465 1.00 49.78 ? 800 ASP A OD2 1 \nATOM 689 N N . TYR A 1 106 ? 19.160 30.528 25.415 1.00 28.25 ? 801 TYR A N 1 \nATOM 690 C CA . TYR A 1 106 ? 18.133 30.007 26.304 1.00 29.05 ? 801 TYR A CA 1 \nATOM 691 C C . TYR A 1 106 ? 18.702 29.096 27.411 1.00 27.56 ? 801 TYR A C 1 \nATOM 692 O O . TYR A 1 106 ? 18.389 29.284 28.606 1.00 28.77 ? 801 TYR A O 1 \nATOM 693 C CB . TYR A 1 106 ? 17.029 29.298 25.521 1.00 29.37 ? 801 TYR A CB 1 \nATOM 694 C CG . TYR A 1 106 ? 15.810 29.043 26.370 1.00 31.50 ? 801 TYR A CG 1 \nATOM 695 C CD1 . TYR A 1 106 ? 15.695 27.866 27.130 1.00 32.65 ? 801 TYR A CD1 1 \nATOM 696 C CD2 . TYR A 1 106 ? 14.781 29.981 26.440 1.00 31.89 ? 801 TYR A CD2 1 \nATOM 697 C CE1 . TYR A 1 106 ? 14.597 27.629 27.917 1.00 32.01 ? 801 TYR A CE1 1 \nATOM 698 C CE2 . TYR A 1 106 ? 13.673 29.757 27.224 1.00 32.81 ? 801 TYR A CE2 1 \nATOM 699 C CZ . TYR A 1 106 ? 13.584 28.585 27.971 1.00 34.18 ? 801 TYR A CZ 1 \nATOM 700 O OH . TYR A 1 106 ? 12.478 28.384 28.757 1.00 37.43 ? 801 TYR A OH 1 \nATOM 701 N N . VAL A 1 107 ? 19.561 28.148 27.034 1.00 28.02 ? 802 VAL A N 1 \nATOM 702 C CA . VAL A 1 107 ? 20.131 27.262 28.061 1.00 29.07 ? 802 VAL A CA 1 \nATOM 703 C C . VAL A 1 107 ? 21.117 27.970 28.995 1.00 32.00 ? 802 VAL A C 1 \nATOM 704 O O . VAL A 1 107 ? 21.211 27.634 30.176 1.00 33.14 ? 802 VAL A O 1 \nATOM 705 C CB . VAL A 1 107 ? 20.749 25.942 27.495 1.00 28.16 ? 802 VAL A CB 1 \nATOM 706 C CG1 . VAL A 1 107 ? 19.692 25.158 26.733 1.00 29.08 ? 802 VAL A CG1 1 \nATOM 707 C CG2 . VAL A 1 107 ? 21.966 26.213 26.630 1.00 27.34 ? 802 VAL A CG2 1 \nATOM 708 N N . ARG A 1 108 ? 21.819 28.971 28.473 1.00 31.40 ? 803 ARG A N 1 \nATOM 709 C CA . ARG A 1 108 ? 22.727 29.765 29.294 1.00 32.81 ? 803 ARG A CA 1 \nATOM 710 C C . ARG A 1 108 ? 21.954 30.601 30.311 1.00 35.16 ? 803 ARG A C 1 \nATOM 711 O O . ARG A 1 108 ? 22.388 30.760 31.465 1.00 34.83 ? 803 ARG A O 1 \nATOM 712 C CB . ARG A 1 108 ? 23.586 30.670 28.414 1.00 32.25 ? 803 ARG A CB 1 \nATOM 713 C CG . ARG A 1 108 ? 24.618 29.928 27.575 1.00 32.89 ? 803 ARG A CG 1 \nATOM 714 C CD . ARG A 1 108 ? 25.336 30.889 26.653 1.00 34.30 ? 803 ARG A CD 1 \nATOM 715 N NE . ARG A 1 108 ? 26.472 30.256 25.989 1.00 31.14 ? 803 ARG A NE 1 \nATOM 716 C CZ . ARG A 1 108 ? 27.187 30.810 25.018 1.00 32.07 ? 803 ARG A CZ 1 \nATOM 717 N NH1 . ARG A 1 108 ? 26.880 32.030 24.567 1.00 35.55 ? 803 ARG A NH1 1 \nATOM 718 N NH2 . ARG A 1 108 ? 28.217 30.149 24.497 1.00 30.29 ? 803 ARG A NH2 1 \nATOM 719 N N . GLU A 1 109 ? 20.794 31.106 29.894 1.00 33.55 ? 804 GLU A N 1 \nATOM 720 C CA . GLU A 1 109 ? 20.008 32.006 30.739 1.00 37.44 ? 804 GLU A CA 1 \nATOM 721 C C . GLU A 1 109 ? 19.162 31.287 31.778 1.00 35.79 ? 804 GLU A C 1 \nATOM 722 O O . GLU A 1 109 ? 18.917 31.819 32.868 1.00 37.86 ? 804 GLU A O 1 \nATOM 723 C CB . GLU A 1 109 ? 19.144 32.944 29.884 1.00 39.81 ? 804 GLU A CB 1 \nATOM 724 C CG . GLU A 1 109 ? 19.962 33.989 29.123 1.00 46.29 ? 804 GLU A CG 1 \nATOM 725 C CD . GLU A 1 109 ? 20.899 34.780 30.032 1.00 55.97 ? 804 GLU A CD 1 \nATOM 726 O OE1 . GLU A 1 109 ? 22.091 34.927 29.680 1.00 59.29 ? 804 GLU A OE1 1 \nATOM 727 O OE2 . GLU A 1 109 ? 20.446 35.238 31.108 1.00 51.72 ? 804 GLU A OE2 1 \nATOM 728 N N . HIS A 1 110 ? 18.752 30.064 31.456 1.00 32.54 ? 805 HIS A N 1 \nATOM 729 C CA . HIS A 1 110 ? 17.865 29.293 32.324 1.00 34.61 ? 805 HIS A CA 1 \nATOM 730 C C . HIS A 1 110 ? 18.507 28.051 32.926 1.00 34.07 ? 805 HIS A C 1 \nATOM 731 O O . HIS A 1 110 ? 17.799 27.124 33.325 1.00 35.94 ? 805 HIS A O 1 \nATOM 732 C CB . HIS A 1 110 ? 16.608 28.905 31.555 1.00 32.72 ? 805 HIS A CB 1 \nATOM 733 C CG . HIS A 1 110 ? 15.843 30.079 31.047 1.00 36.01 ? 805 HIS A CG 1 \nATOM 734 N ND1 . HIS A 1 110 ? 16.125 30.685 29.844 1.00 39.54 ? 805 HIS A ND1 1 \nATOM 735 C CD2 . HIS A 1 110 ? 14.831 30.786 31.602 1.00 40.85 ? 805 HIS A CD2 1 \nATOM 736 C CE1 . HIS A 1 110 ? 15.304 31.705 29.669 1.00 41.72 ? 805 HIS A CE1 1 \nATOM 737 N NE2 . HIS A 1 110 ? 14.508 31.784 30.719 1.00 42.03 ? 805 HIS A NE2 1 \nATOM 738 N N . LYS A 1 111 ? 19.835 28.052 33.022 1.00 37.29 ? 806 LYS A N 1 \nATOM 739 C CA . LYS A 1 111 ? 20.600 26.893 33.501 1.00 39.82 ? 806 LYS A CA 1 \nATOM 740 C C . LYS A 1 111 ? 20.160 26.330 34.856 1.00 43.21 ? 806 LYS A C 1 \nATOM 741 O O . LYS A 1 111 ? 20.393 25.150 35.133 1.00 45.07 ? 806 LYS A O 1 \nATOM 742 C CB . LYS A 1 111 ? 22.102 27.210 33.541 1.00 41.14 ? 806 LYS A CB 1 \nATOM 743 C CG . LYS A 1 111 ? 22.491 28.434 34.370 1.00 53.15 ? 806 LYS A CG 1 \nATOM 744 C CD . LYS A 1 111 ? 23.829 28.242 35.095 1.00 62.82 ? 806 LYS A CD 1 \nATOM 745 C CE . LYS A 1 111 ? 25.004 28.033 34.132 1.00 65.21 ? 806 LYS A CE 1 \nATOM 746 N NZ . LYS A 1 111 ? 25.294 29.237 33.297 1.00 70.09 ? 806 LYS A NZ 1 \nATOM 747 N N . ASP A 1 112 ? 19.539 27.168 35.690 1.00 42.31 ? 807 ASP A N 1 \nATOM 748 C CA . ASP A 1 112 ? 19.093 26.743 37.027 1.00 45.05 ? 807 ASP A CA 1 \nATOM 749 C C . ASP A 1 112 ? 17.665 26.188 37.059 1.00 43.68 ? 807 ASP A C 1 \nATOM 750 O O . ASP A 1 112 ? 17.215 25.672 38.090 1.00 45.33 ? 807 ASP A O 1 \nATOM 751 C CB . ASP A 1 112 ? 19.225 27.901 38.029 1.00 49.01 ? 807 ASP A CB 1 \nATOM 752 C CG . ASP A 1 112 ? 20.662 28.383 38.191 1.00 55.12 ? 807 ASP A CG 1 \nATOM 753 O OD1 . ASP A 1 112 ? 21.600 27.555 38.101 1.00 53.47 ? 807 ASP A OD1 1 \nATOM 754 O OD2 . ASP A 1 112 ? 20.847 29.599 38.418 1.00 59.87 ? 807 ASP A OD2 1 \nATOM 755 N N . ASN A 1 113 ? 16.953 26.300 35.938 1.00 42.43 ? 808 ASN A N 1 \nATOM 756 C CA . ASN A 1 113 ? 15.590 25.779 35.841 1.00 40.35 ? 808 ASN A CA 1 \nATOM 757 C C . ASN A 1 113 ? 15.311 24.827 34.682 1.00 38.19 ? 808 ASN A C 1 \nATOM 758 O O . ASN A 1 113 ? 14.152 24.565 34.359 1.00 39.74 ? 808 ASN A O 1 \nATOM 759 C CB . ASN A 1 113 ? 14.584 26.923 35.826 1.00 42.28 ? 808 ASN A CB 1 \nATOM 760 C CG . ASN A 1 113 ? 14.262 27.415 37.211 1.00 48.81 ? 808 ASN A CG 1 \nATOM 761 O OD1 . ASN A 1 113 ? 13.569 26.741 37.979 1.00 51.70 ? 808 ASN A OD1 1 \nATOM 762 N ND2 . ASN A 1 113 ? 14.779 28.585 37.552 1.00 54.10 ? 808 ASN A ND2 1 \nATOM 763 N N . ILE A 1 114 ? 16.365 24.297 34.069 1.00 37.05 ? 809 ILE A N 1 \nATOM 764 C CA . ILE A 1 114 ? 16.191 23.315 33.001 1.00 33.47 ? 809 ILE A CA 1 \nATOM 765 C C . ILE A 1 114 ? 16.416 21.903 33.561 1.00 35.25 ? 809 ILE A C 1 \nATOM 766 O O . ILE A 1 114 ? 17.512 21.566 34.028 1.00 37.28 ? 809 ILE A O 1 \nATOM 767 C CB . ILE A 1 114 ? 17.108 23.599 31.810 1.00 31.71 ? 809 ILE A CB 1 \nATOM 768 C CG1 . ILE A 1 114 ? 16.697 24.896 31.098 1.00 31.26 ? 809 ILE A CG1 1 \nATOM 769 C CG2 . ILE A 1 114 ? 17.072 22.438 30.816 1.00 32.33 ? 809 ILE A CG2 1 \nATOM 770 C CD1 . ILE A 1 114 ? 17.750 25.431 30.153 1.00 34.22 ? 809 ILE A CD1 1 \nATOM 771 N N . GLY A 1 115 ? 15.360 21.099 33.527 1.00 33.64 ? 810 GLY A N 1 \nATOM 772 C CA . GLY A 1 115 ? 15.418 19.729 34.022 1.00 33.42 ? 810 GLY A CA 1 \nATOM 773 C C . GLY A 1 115 ? 15.725 18.703 32.951 1.00 32.40 ? 810 GLY A C 1 \nATOM 774 O O . GLY A 1 115 ? 15.835 19.041 31.768 1.00 32.36 ? 810 GLY A O 1 \nATOM 775 N N . SER A 1 116 ? 15.866 17.448 33.381 1.00 30.91 ? 811 SER A N 1 \nATOM 776 C CA . SER A 1 116 ? 16.227 16.346 32.481 1.00 28.92 ? 811 SER A CA 1 \nATOM 777 C C . SER A 1 116 ? 15.202 16.116 31.373 1.00 30.00 ? 811 SER A C 1 \nATOM 778 O O . SER A 1 116 ? 15.577 15.796 30.234 1.00 27.56 ? 811 SER A O 1 \nATOM 779 C CB . SER A 1 116 ? 16.465 15.055 33.265 1.00 30.85 ? 811 SER A CB 1 \nATOM 780 O OG . SER A 1 116 ? 15.335 14.716 34.043 1.00 33.55 ? 811 SER A OG 1 \nATOM 781 N N . GLN A 1 117 ? 13.919 16.270 31.707 1.00 29.98 ? 812 GLN A N 1 \nATOM 782 C CA . GLN A 1 117 ? 12.857 16.031 30.729 1.00 32.35 ? 812 GLN A CA 1 \nATOM 783 C C . GLN A 1 117 ? 12.996 16.961 29.523 1.00 29.01 ? 812 GLN A C 1 \nATOM 784 O O . GLN A 1 117 ? 12.902 16.516 28.363 1.00 28.52 ? 812 GLN A O 1 \nATOM 785 C CB . GLN A 1 117 ? 11.469 16.178 31.367 1.00 33.57 ? 812 GLN A CB 1 \nATOM 786 C CG . GLN A 1 117 ? 10.326 15.740 30.447 1.00 37.81 ? 812 GLN A CG 1 \nATOM 787 C CD . GLN A 1 117 ? 10.287 14.237 30.241 1.00 40.14 ? 812 GLN A CD 1 \nATOM 788 O OE1 . GLN A 1 117 ? 9.970 13.487 31.159 1.00 39.21 ? 812 GLN A OE1 1 \nATOM 789 N NE2 . GLN A 1 117 ? 10.615 13.790 29.030 1.00 38.47 ? 812 GLN A NE2 1 \nATOM 790 N N . TYR A 1 118 ? 13.228 18.244 29.805 1.00 27.37 ? 813 TYR A N 1 \nATOM 791 C CA . TYR A 1 118 ? 13.362 19.254 28.751 1.00 28.86 ? 813 TYR A CA 1 \nATOM 792 C C . TYR A 1 118 ? 14.575 19.009 27.863 1.00 25.82 ? 813 TYR A C 1 \nATOM 793 O O . TYR A 1 118 ? 14.462 19.044 26.624 1.00 27.07 ? 813 TYR A O 1 \nATOM 794 C CB . TYR A 1 118 ? 13.431 20.660 29.356 1.00 32.24 ? 813 TYR A CB 1 \nATOM 795 C CG . TYR A 1 118 ? 12.071 21.255 29.643 1.00 39.28 ? 813 TYR A CG 1 \nATOM 796 C CD1 . TYR A 1 118 ? 11.457 22.113 28.726 1.00 41.23 ? 813 TYR A CD1 1 \nATOM 797 C CD2 . TYR A 1 118 ? 11.390 20.949 30.824 1.00 44.80 ? 813 TYR A CD2 1 \nATOM 798 C CE1 . TYR A 1 118 ? 10.197 22.659 28.986 1.00 47.57 ? 813 TYR A CE1 1 \nATOM 799 C CE2 . TYR A 1 118 ? 10.132 21.490 31.091 1.00 51.31 ? 813 TYR A CE2 1 \nATOM 800 C CZ . TYR A 1 118 ? 9.544 22.340 30.165 1.00 50.19 ? 813 TYR A CZ 1 \nATOM 801 O OH . TYR A 1 118 ? 8.304 22.874 30.423 1.00 51.79 ? 813 TYR A OH 1 \nATOM 802 N N . LEU A 1 119 ? 15.725 18.759 28.482 1.00 26.45 ? 814 LEU A N 1 \nATOM 803 C CA . LEU A 1 119 ? 16.942 18.514 27.706 1.00 24.00 ? 814 LEU A CA 1 \nATOM 804 C C . LEU A 1 119 ? 16.776 17.331 26.770 1.00 24.29 ? 814 LEU A C 1 \nATOM 805 O O . LEU A 1 119 ? 17.145 17.410 25.591 1.00 23.00 ? 814 LEU A O 1 \nATOM 806 C CB . LEU A 1 119 ? 18.171 18.310 28.610 1.00 25.75 ? 814 LEU A CB 1 \nATOM 807 C CG . LEU A 1 119 ? 18.643 19.586 29.299 1.00 26.54 ? 814 LEU A CG 1 \nATOM 808 C CD1 . LEU A 1 119 ? 19.416 19.226 30.562 1.00 29.00 ? 814 LEU A CD1 1 \nATOM 809 C CD2 . LEU A 1 119 ? 19.470 20.463 28.347 1.00 28.37 ? 814 LEU A CD2 1 \nATOM 810 N N . LEU A 1 120 ? 16.216 16.236 27.279 1.00 25.07 ? 815 LEU A N 1 \nATOM 811 C CA . LEU A 1 120 ? 16.065 15.035 26.439 1.00 24.06 ? 815 LEU A CA 1 \nATOM 812 C C . LEU A 1 120 ? 15.025 15.236 25.334 1.00 23.40 ? 815 LEU A C 1 \nATOM 813 O O . LEU A 1 120 ? 15.227 14.794 24.203 1.00 24.34 ? 815 LEU A O 1 \nATOM 814 C CB . LEU A 1 120 ? 15.779 13.790 27.281 1.00 25.91 ? 815 LEU A CB 1 \nATOM 815 C CG . LEU A 1 120 ? 16.960 13.433 28.201 1.00 25.87 ? 815 LEU A CG 1 \nATOM 816 C CD1 . LEU A 1 120 ? 16.536 12.447 29.264 1.00 26.89 ? 815 LEU A CD1 1 \nATOM 817 C CD2 . LEU A 1 120 ? 18.169 12.885 27.425 1.00 24.93 ? 815 LEU A CD2 1 \nATOM 818 N N . ASN A 1 121 ? 13.936 15.928 25.647 1.00 24.46 ? 816 ASN A N 1 \nATOM 819 C CA . ASN A 1 121 ? 12.956 16.227 24.608 1.00 24.61 ? 816 ASN A CA 1 \nATOM 820 C C . ASN A 1 121 ? 13.528 17.110 23.506 1.00 23.09 ? 816 ASN A C 1 \nATOM 821 O O . ASN A 1 121 ? 13.223 16.899 22.329 1.00 24.15 ? 816 ASN A O 1 \nATOM 822 C CB . ASN A 1 121 ? 11.731 16.905 25.196 1.00 26.26 ? 816 ASN A CB 1 \nATOM 823 C CG . ASN A 1 121 ? 10.845 15.959 25.999 1.00 32.71 ? 816 ASN A CG 1 \nATOM 824 O OD1 . ASN A 1 121 ? 11.022 14.743 25.997 1.00 37.02 ? 816 ASN A OD1 1 \nATOM 825 N ND2 . ASN A 1 121 ? 9.875 16.542 26.699 1.00 36.75 ? 816 ASN A ND2 1 \nATOM 826 N N . TRP A 1 122 ? 14.338 18.102 23.881 1.00 24.16 ? 817 TRP A N 1 \nATOM 827 C CA . TRP A 1 122 ? 15.006 18.931 22.856 1.00 23.29 ? 817 TRP A CA 1 \nATOM 828 C C . TRP A 1 122 ? 15.899 18.095 21.961 1.00 21.50 ? 817 TRP A C 1 \nATOM 829 O O . TRP A 1 122 ? 15.936 18.291 20.730 1.00 22.15 ? 817 TRP A O 1 \nATOM 830 C CB . TRP A 1 122 ? 15.834 20.045 23.484 1.00 24.33 ? 817 TRP A CB 1 \nATOM 831 C CG . TRP A 1 122 ? 15.006 21.095 24.184 1.00 24.33 ? 817 TRP A CG 1 \nATOM 832 C CD1 . TRP A 1 122 ? 13.717 21.466 23.918 1.00 27.91 ? 817 TRP A CD1 1 \nATOM 833 C CD2 . TRP A 1 122 ? 15.448 21.913 25.275 1.00 23.49 ? 817 TRP A CD2 1 \nATOM 834 N NE1 . TRP A 1 122 ? 13.325 22.469 24.794 1.00 28.16 ? 817 TRP A NE1 1 \nATOM 835 C CE2 . TRP A 1 122 ? 14.374 22.758 25.630 1.00 26.08 ? 817 TRP A CE2 1 \nATOM 836 C CE3 . TRP A 1 122 ? 16.659 22.013 25.976 1.00 27.45 ? 817 TRP A CE3 1 \nATOM 837 C CZ2 . TRP A 1 122 ? 14.470 23.698 26.670 1.00 27.65 ? 817 TRP A CZ2 1 \nATOM 838 C CZ3 . TRP A 1 122 ? 16.753 22.942 27.015 1.00 27.42 ? 817 TRP A CZ3 1 \nATOM 839 C CH2 . TRP A 1 122 ? 15.672 23.775 27.342 1.00 27.98 ? 817 TRP A CH2 1 \nATOM 840 N N . CYS A 1 123 ? 16.628 17.151 22.567 1.00 22.12 ? 818 CYS A N 1 \nATOM 841 C CA . CYS A 1 123 ? 17.456 16.230 21.752 1.00 22.86 ? 818 CYS A CA 1 \nATOM 842 C C . CYS A 1 123 ? 16.634 15.435 20.747 1.00 22.34 ? 818 CYS A C 1 \nATOM 843 O O . CYS A 1 123 ? 17.057 15.273 19.588 1.00 22.08 ? 818 CYS A O 1 \nATOM 844 C CB . CYS A 1 123 ? 18.290 15.287 22.622 1.00 24.48 ? 818 CYS A CB 1 \nATOM 845 S SG . CYS A 1 123 ? 19.554 16.150 23.606 1.00 25.02 ? 818 CYS A SG 1 \nATOM 846 N N . VAL A 1 124 ? 15.473 14.934 21.183 1.00 20.70 ? 819 VAL A N 1 \nATOM 847 C CA . VAL A 1 124 ? 14.563 14.210 20.304 1.00 22.36 ? 819 VAL A CA 1 \nATOM 848 C C . VAL A 1 124 ? 14.100 15.110 19.153 1.00 21.11 ? 819 VAL A C 1 \nATOM 849 O O . VAL A 1 124 ? 14.159 14.719 17.989 1.00 21.76 ? 819 VAL A O 1 \nATOM 850 C CB . VAL A 1 124 ? 13.325 13.721 21.065 1.00 24.37 ? 819 VAL A CB 1 \nATOM 851 C CG1 . VAL A 1 124 ? 12.302 13.114 20.102 1.00 27.83 ? 819 VAL A CG1 1 \nATOM 852 C CG2 . VAL A 1 124 ? 13.721 12.698 22.126 1.00 25.07 ? 819 VAL A CG2 1 \nATOM 853 N N . GLN A 1 125 ? 13.662 16.317 19.501 1.00 20.97 ? 820 GLN A N 1 \nATOM 854 C CA . GLN A 1 125 ? 13.099 17.257 18.531 1.00 19.37 ? 820 GLN A CA 1 \nATOM 855 C C . GLN A 1 125 ? 14.114 17.660 17.469 1.00 20.40 ? 820 GLN A C 1 \nATOM 856 O O . GLN A 1 125 ? 13.798 17.710 16.268 1.00 20.43 ? 820 GLN A O 1 \nATOM 857 C CB . GLN A 1 125 ? 12.596 18.493 19.267 1.00 20.58 ? 820 GLN A CB 1 \nATOM 858 C CG . GLN A 1 125 ? 11.348 18.204 20.096 1.00 21.28 ? 820 GLN A CG 1 \nATOM 859 C CD . GLN A 1 125 ? 10.922 19.396 20.896 1.00 26.31 ? 820 GLN A CD 1 \nATOM 860 O OE1 . GLN A 1 125 ? 11.099 20.532 20.463 1.00 31.94 ? 820 GLN A OE1 1 \nATOM 861 N NE2 . GLN A 1 125 ? 10.294 19.148 22.042 1.00 32.08 ? 820 GLN A NE2 1 \nATOM 862 N N . ILE A 1 126 ? 15.340 17.916 17.917 1.00 18.98 ? 821 ILE A N 1 \nATOM 863 C CA . ILE A 1 126 ? 16.408 18.271 16.964 1.00 18.31 ? 821 ILE A CA 1 \nATOM 864 C C . ILE A 1 126 ? 16.673 17.081 16.027 1.00 19.43 ? 821 ILE A C 1 \nATOM 865 O O . ILE A 1 126 ? 16.836 17.253 14.801 1.00 19.68 ? 821 ILE A O 1 \nATOM 866 C CB . ILE A 1 126 ? 17.672 18.763 17.672 1.00 22.57 ? 821 ILE A CB 1 \nATOM 867 C CG1 . ILE A 1 126 ? 17.327 20.029 18.485 1.00 20.78 ? 821 ILE A CG1 1 \nATOM 868 C CG2 . ILE A 1 126 ? 18.804 19.028 16.652 1.00 20.56 ? 821 ILE A CG2 1 \nATOM 869 C CD1 . ILE A 1 126 ? 18.396 20.359 19.526 1.00 21.42 ? 821 ILE A CD1 1 \nATOM 870 N N . ALA A 1 127 ? 16.692 15.879 16.596 1.00 19.55 ? 822 ALA A N 1 \nATOM 871 C CA . ALA A 1 127 ? 16.920 14.668 15.767 1.00 19.48 ? 822 ALA A CA 1 \nATOM 872 C C . ALA A 1 127 ? 15.807 14.439 14.751 1.00 21.38 ? 822 ALA A C 1 \nATOM 873 O O . ALA A 1 127 ? 16.094 14.010 13.625 1.00 22.14 ? 822 ALA A O 1 \nATOM 874 C CB . ALA A 1 127 ? 17.119 13.441 16.644 1.00 20.26 ? 822 ALA A CB 1 \nATOM 875 N N . LYS A 1 128 ? 14.557 14.712 15.153 1.00 21.14 ? 823 LYS A N 1 \nATOM 876 C CA . LYS A 1 128 ? 13.384 14.626 14.260 1.00 21.68 ? 823 LYS A CA 1 \nATOM 877 C C . LYS A 1 128 ? 13.540 15.625 13.109 1.00 17.93 ? 823 LYS A C 1 \nATOM 878 O O . LYS A 1 128 ? 13.364 15.275 11.929 1.00 20.01 ? 823 LYS A O 1 \nATOM 879 C CB . LYS A 1 128 ? 12.081 14.846 15.037 1.00 23.26 ? 823 LYS A CB 1 \nATOM 880 C CG . LYS A 1 128 ? 11.704 13.639 15.901 1.00 23.57 ? 823 LYS A CG 1 \nATOM 881 C CD . LYS A 1 128 ? 10.339 13.829 16.559 1.00 28.89 ? 823 LYS A CD 1 \nATOM 882 C CE . LYS A 1 128 ? 9.971 12.592 17.347 1.00 29.80 ? 823 LYS A CE 1 \nATOM 883 N NZ . LYS A 1 128 ? 8.673 12.791 18.084 1.00 36.93 ? 823 LYS A NZ 1 \nATOM 884 N N . GLY A 1 129 ? 13.924 16.850 13.451 1.00 20.43 ? 824 GLY A N 1 \nATOM 885 C CA . GLY A 1 129 ? 14.126 17.875 12.417 1.00 22.10 ? 824 GLY A CA 1 \nATOM 886 C C . GLY A 1 129 ? 15.198 17.489 11.410 1.00 18.16 ? 824 GLY A C 1 \nATOM 887 O O . GLY A 1 129 ? 15.014 17.636 10.187 1.00 19.79 ? 824 GLY A O 1 \nATOM 888 N N . MET A 1 130 ? 16.339 17.015 11.932 1.00 20.11 ? 825 MET A N 1 \nATOM 889 C CA . MET A 1 130 ? 17.428 16.587 11.090 1.00 19.31 ? 825 MET A CA 1 \nATOM 890 C C . MET A 1 130 ? 17.108 15.355 10.265 1.00 18.64 ? 825 MET A C 1 \nATOM 891 O O . MET A 1 130 ? 17.533 15.262 9.110 1.00 20.59 ? 825 MET A O 1 \nATOM 892 C CB . MET A 1 130 ? 18.672 16.299 11.946 1.00 19.50 ? 825 MET A CB 1 \nATOM 893 C CG . MET A 1 130 ? 19.289 17.560 12.612 1.00 20.28 ? 825 MET A CG 1 \nATOM 894 S SD . MET A 1 130 ? 19.695 18.896 11.444 1.00 22.81 ? 825 MET A SD 1 \nATOM 895 C CE . MET A 1 130 ? 21.191 18.239 10.712 1.00 28.98 ? 825 MET A CE 1 \nATOM 896 N N . ASN A 1 131 ? 16.368 14.415 10.845 1.00 19.66 ? 826 ASN A N 1 \nATOM 897 C CA . ASN A 1 131 ? 15.864 13.288 10.047 1.00 21.88 ? 826 ASN A CA 1 \nATOM 898 C C . ASN A 1 131 ? 15.006 13.753 8.871 1.00 21.64 ? 826 ASN A C 1 \nATOM 899 O O . ASN A 1 131 ? 15.118 13.202 7.785 1.00 22.09 ? 826 ASN A O 1 \nATOM 900 C CB . ASN A 1 131 ? 15.100 12.288 10.908 1.00 20.77 ? 826 ASN A CB 1 \nATOM 901 C CG . ASN A 1 131 ? 14.652 11.052 10.118 1.00 26.99 ? 826 ASN A CG 1 \nATOM 902 O OD1 . ASN A 1 131 ? 15.477 10.301 9.606 1.00 30.19 ? 826 ASN A OD1 1 \nATOM 903 N ND2 . ASN A 1 131 ? 13.333 10.854 10.013 1.00 27.69 ? 826 ASN A ND2 1 \nATOM 904 N N . TYR A 1 132 ? 14.159 14.772 9.108 1.00 20.35 ? 827 TYR A N 1 \nATOM 905 C CA . TYR A 1 132 ? 13.334 15.350 8.049 1.00 22.00 ? 827 TYR A CA 1 \nATOM 906 C C . TYR A 1 132 ? 14.189 15.964 6.933 1.00 21.46 ? 827 TYR A C 1 \nATOM 907 O O . TYR A 1 132 ? 13.920 15.762 5.723 1.00 21.46 ? 827 TYR A O 1 \nATOM 908 C CB . TYR A 1 132 ? 12.349 16.373 8.632 1.00 21.88 ? 827 TYR A CB 1 \nATOM 909 C CG . TYR A 1 132 ? 11.530 17.007 7.550 1.00 19.84 ? 827 TYR A CG 1 \nATOM 910 C CD1 . TYR A 1 132 ? 10.336 16.427 7.109 1.00 23.33 ? 827 TYR A CD1 1 \nATOM 911 C CD2 . TYR A 1 132 ? 11.932 18.209 6.964 1.00 20.56 ? 827 TYR A CD2 1 \nATOM 912 C CE1 . TYR A 1 132 ? 9.605 17.027 6.104 1.00 27.97 ? 827 TYR A CE1 1 \nATOM 913 C CE2 . TYR A 1 132 ? 11.214 18.800 5.967 1.00 24.68 ? 827 TYR A CE2 1 \nATOM 914 C CZ . TYR A 1 132 ? 10.043 18.216 5.543 1.00 23.40 ? 827 TYR A CZ 1 \nATOM 915 O OH . TYR A 1 132 ? 9.330 18.818 4.538 1.00 26.69 ? 827 TYR A OH 1 \nATOM 916 N N . LEU A 1 133 ? 15.229 16.700 7.338 1.00 18.81 ? 828 LEU A N 1 \nATOM 917 C CA . LEU A 1 133 ? 16.186 17.261 6.359 1.00 23.95 ? 828 LEU A CA 1 \nATOM 918 C C . LEU A 1 133 ? 16.918 16.178 5.573 1.00 24.65 ? 828 LEU A C 1 \nATOM 919 O O . LEU A 1 133 ? 17.108 16.315 4.353 1.00 22.24 ? 828 LEU A O 1 \nATOM 920 C CB . LEU A 1 133 ? 17.152 18.225 7.020 1.00 23.28 ? 828 LEU A CB 1 \nATOM 921 C CG . LEU A 1 133 ? 16.567 19.523 7.584 1.00 21.69 ? 828 LEU A CG 1 \nATOM 922 C CD1 . LEU A 1 133 ? 17.687 20.332 8.217 1.00 27.11 ? 828 LEU A CD1 1 \nATOM 923 C CD2 . LEU A 1 133 ? 15.858 20.371 6.525 1.00 23.51 ? 828 LEU A CD2 1 \nATOM 924 N N . GLU A 1 134 ? 17.245 15.071 6.242 1.00 20.23 ? 829 GLU A N 1 \nATOM 925 C CA . GLU A 1 134 ? 17.808 13.924 5.529 1.00 22.00 ? 829 GLU A CA 1 \nATOM 926 C C . GLU A 1 134 ? 16.816 13.342 4.497 1.00 23.95 ? 829 GLU A C 1 \nATOM 927 O O . GLU A 1 134 ? 17.223 12.991 3.363 1.00 25.96 ? 829 GLU A O 1 \nATOM 928 C CB . GLU A 1 134 ? 18.298 12.856 6.527 1.00 21.47 ? 829 GLU A CB 1 \nATOM 929 C CG . GLU A 1 134 ? 18.919 11.659 5.818 1.00 23.75 ? 829 GLU A CG 1 \nATOM 930 C CD . GLU A 1 134 ? 19.805 10.829 6.718 1.00 25.64 ? 829 GLU A CD 1 \nATOM 931 O OE1 . GLU A 1 134 ? 19.808 11.066 7.951 1.00 25.31 ? 829 GLU A OE1 1 \nATOM 932 O OE2 . GLU A 1 134 ? 20.480 9.926 6.166 1.00 28.07 ? 829 GLU A OE2 1 \nATOM 933 N N . ASP A 1 135 ? 15.541 13.239 4.864 1.00 25.28 ? 830 ASP A N 1 \nATOM 934 C CA . ASP A 1 135 ? 14.512 12.823 3.899 1.00 26.06 ? 830 ASP A CA 1 \nATOM 935 C C . ASP A 1 135 ? 14.400 13.772 2.704 1.00 26.38 ? 830 ASP A C 1 \nATOM 936 O O . ASP A 1 135 ? 14.028 13.360 1.593 1.00 27.18 ? 830 ASP A O 1 \nATOM 937 C CB . ASP A 1 135 ? 13.145 12.656 4.574 1.00 26.59 ? 830 ASP A CB 1 \nATOM 938 C CG . ASP A 1 135 ? 13.066 11.383 5.423 1.00 30.95 ? 830 ASP A CG 1 \nATOM 939 O OD1 . ASP A 1 135 ? 12.190 11.320 6.314 1.00 38.16 ? 830 ASP A OD1 1 \nATOM 940 O OD2 . ASP A 1 135 ? 13.853 10.451 5.172 1.00 36.10 ? 830 ASP A OD2 1 \nATOM 941 N N . ARG A 1 136 ? 14.727 15.037 2.932 1.00 25.31 ? 831 ARG A N 1 \nATOM 942 C CA . ARG A 1 136 ? 14.700 16.046 1.866 1.00 24.96 ? 831 ARG A CA 1 \nATOM 943 C C . ARG A 1 136 ? 16.030 16.097 1.131 1.00 25.85 ? 831 ARG A C 1 \nATOM 944 O O . ARG A 1 136 ? 16.212 16.944 0.275 1.00 29.42 ? 831 ARG A O 1 \nATOM 945 C CB . ARG A 1 136 ? 14.422 17.434 2.453 1.00 24.03 ? 831 ARG A CB 1 \nATOM 946 C CG . ARG A 1 136 ? 13.058 17.640 3.099 1.00 27.26 ? 831 ARG A CG 1 \nATOM 947 C CD . ARG A 1 136 ? 11.946 17.778 2.091 1.00 34.58 ? 831 ARG A CD 1 \nATOM 948 N NE . ARG A 1 136 ? 11.521 16.501 1.514 1.00 31.48 ? 831 ARG A NE 1 \nATOM 949 C CZ . ARG A 1 136 ? 10.975 15.482 2.187 1.00 38.43 ? 831 ARG A CZ 1 \nATOM 950 N NH1 . ARG A 1 136 ? 10.602 14.400 1.522 1.00 32.67 ? 831 ARG A NH1 1 \nATOM 951 N NH2 . ARG A 1 136 ? 10.802 15.526 3.512 1.00 35.52 ? 831 ARG A NH2 1 \nATOM 952 N N . ARG A 1 137 ? 16.957 15.202 1.477 1.00 24.34 ? 832 ARG A N 1 \nATOM 953 C CA . ARG A 1 137 ? 18.317 15.171 0.887 1.00 24.59 ? 832 ARG A CA 1 \nATOM 954 C C . ARG A 1 137 ? 18.997 16.533 1.019 1.00 26.62 ? 832 ARG A C 1 \nATOM 955 O O . ARG A 1 137 ? 19.677 16.984 0.101 1.00 34.25 ? 832 ARG A O 1 \nATOM 956 C CB . ARG A 1 137 ? 18.274 14.700 -0.590 1.00 28.33 ? 832 ARG A CB 1 \nATOM 957 C CG . ARG A 1 137 ? 17.419 13.460 -0.821 1.00 29.81 ? 832 ARG A CG 1 \nATOM 958 C CD . ARG A 1 137 ? 17.411 13.018 -2.291 1.00 40.75 ? 832 ARG A CD 1 \nATOM 959 N NE . ARG A 1 137 ? 18.760 12.750 -2.786 1.00 44.03 ? 832 ARG A NE 1 \nATOM 960 C CZ . ARG A 1 137 ? 19.069 12.493 -4.060 1.00 50.52 ? 832 ARG A CZ 1 \nATOM 961 N NH1 . ARG A 1 137 ? 20.335 12.270 -4.400 1.00 45.26 ? 832 ARG A NH1 1 \nATOM 962 N NH2 . ARG A 1 137 ? 18.125 12.456 -4.997 1.00 52.77 ? 832 ARG A NH2 1 \nATOM 963 N N . LEU A 1 138 ? 18.798 17.179 2.175 1.00 25.01 ? 833 LEU A N 1 \nATOM 964 C CA . LEU A 1 138 ? 19.351 18.490 2.447 1.00 26.12 ? 833 LEU A CA 1 \nATOM 965 C C . LEU A 1 138 ? 20.330 18.412 3.594 1.00 26.75 ? 833 LEU A C 1 \nATOM 966 O O . LEU A 1 138 ? 19.948 18.179 4.748 1.00 28.56 ? 833 LEU A O 1 \nATOM 967 C CB . LEU A 1 138 ? 18.216 19.449 2.813 1.00 27.45 ? 833 LEU A CB 1 \nATOM 968 C CG . LEU A 1 138 ? 18.404 20.973 2.779 1.00 38.10 ? 833 LEU A CG 1 \nATOM 969 C CD1 . LEU A 1 138 ? 17.029 21.630 2.815 1.00 42.72 ? 833 LEU A CD1 1 \nATOM 970 C CD2 . LEU A 1 138 ? 19.252 21.489 3.936 1.00 40.30 ? 833 LEU A CD2 1 \nATOM 971 N N . VAL A 1 139 ? 21.597 18.643 3.283 1.00 21.34 ? 834 VAL A N 1 \nATOM 972 C CA . VAL A 1 139 ? 22.629 18.677 4.322 1.00 20.90 ? 834 VAL A CA 1 \nATOM 973 C C . VAL A 1 139 ? 22.695 20.063 4.944 1.00 20.36 ? 834 VAL A C 1 \nATOM 974 O O . VAL A 1 139 ? 22.740 21.070 4.243 1.00 22.48 ? 834 VAL A O 1 \nATOM 975 C CB . VAL A 1 139 ? 23.986 18.251 3.731 1.00 20.92 ? 834 VAL A CB 1 \nATOM 976 C CG1 . VAL A 1 139 ? 25.091 18.299 4.808 1.00 23.79 ? 834 VAL A CG1 1 \nATOM 977 C CG2 . VAL A 1 139 ? 23.917 16.845 3.086 1.00 24.27 ? 834 VAL A CG2 1 \nATOM 978 N N . HIS A 1 140 ? 22.666 20.116 6.272 1.00 21.06 ? 835 HIS A N 1 \nATOM 979 C CA . HIS A 1 140 ? 22.552 21.408 6.979 1.00 22.53 ? 835 HIS A CA 1 \nATOM 980 C C . HIS A 1 140 ? 23.851 22.210 6.841 1.00 24.73 ? 835 HIS A C 1 \nATOM 981 O O . HIS A 1 140 ? 23.850 23.367 6.369 1.00 25.42 ? 835 HIS A O 1 \nATOM 982 C CB . HIS A 1 140 ? 22.202 21.162 8.458 1.00 22.17 ? 835 HIS A CB 1 \nATOM 983 C CG . HIS A 1 140 ? 21.853 22.409 9.210 1.00 19.15 ? 835 HIS A CG 1 \nATOM 984 N ND1 . HIS A 1 140 ? 22.677 23.505 9.268 1.00 22.06 ? 835 HIS A ND1 1 \nATOM 985 C CD2 . HIS A 1 140 ? 20.726 22.747 9.887 1.00 22.51 ? 835 HIS A CD2 1 \nATOM 986 C CE1 . HIS A 1 140 ? 22.102 24.454 9.987 1.00 21.27 ? 835 HIS A CE1 1 \nATOM 987 N NE2 . HIS A 1 140 ? 20.911 24.019 10.372 1.00 23.05 ? 835 HIS A NE2 1 \nATOM 988 N N . ARG A 1 141 ? 24.944 21.556 7.251 1.00 20.24 ? 836 ARG A N 1 \nATOM 989 C CA . ARG A 1 141 ? 26.336 22.060 7.233 1.00 22.29 ? 836 ARG A CA 1 \nATOM 990 C C . ARG A 1 141 ? 26.691 23.054 8.350 1.00 23.84 ? 836 ARG A C 1 \nATOM 991 O O . ARG A 1 141 ? 27.858 23.415 8.501 1.00 27.00 ? 836 ARG A O 1 \nATOM 992 C CB . ARG A 1 141 ? 26.698 22.661 5.871 1.00 25.37 ? 836 ARG A CB 1 \nATOM 993 C CG . ARG A 1 141 ? 26.606 21.652 4.733 1.00 26.17 ? 836 ARG A CG 1 \nATOM 994 C CD . ARG A 1 141 ? 27.056 22.235 3.401 1.00 34.82 ? 836 ARG A CD 1 \nATOM 995 N NE . ARG A 1 141 ? 26.960 21.226 2.339 1.00 34.95 ? 836 ARG A NE 1 \nATOM 996 C CZ . ARG A 1 141 ? 25.837 20.860 1.716 1.00 36.84 ? 836 ARG A CZ 1 \nATOM 997 N NH1 . ARG A 1 141 ? 24.653 21.417 2.014 1.00 35.59 ? 836 ARG A NH1 1 \nATOM 998 N NH2 . ARG A 1 141 ? 25.899 19.926 0.771 1.00 37.41 ? 836 ARG A NH2 1 \nATOM 999 N N . ASP A 1 142 ? 25.698 23.491 9.112 1.00 24.35 ? 837 ASP A N 1 \nATOM 1000 C CA . ASP A 1 142 ? 25.943 24.443 10.221 1.00 23.30 ? 837 ASP A CA 1 \nATOM 1001 C C . ASP A 1 142 ? 25.014 24.216 11.426 1.00 26.28 ? 837 ASP A C 1 \nATOM 1002 O O . ASP A 1 142 ? 24.525 25.166 12.037 1.00 24.97 ? 837 ASP A O 1 \nATOM 1003 C CB . ASP A 1 142 ? 25.865 25.895 9.706 1.00 25.91 ? 837 ASP A CB 1 \nATOM 1004 C CG . ASP A 1 142 ? 26.456 26.925 10.688 1.00 31.73 ? 837 ASP A CG 1 \nATOM 1005 O OD1 . ASP A 1 142 ? 26.150 28.125 10.515 1.00 36.20 ? 837 ASP A OD1 1 \nATOM 1006 O OD2 . ASP A 1 142 ? 27.221 26.561 11.609 1.00 31.16 ? 837 ASP A OD2 1 \nATOM 1007 N N . LEU A 1 143 ? 24.756 22.948 11.761 1.00 23.35 ? 838 LEU A N 1 \nATOM 1008 C CA . LEU A 1 143 ? 23.986 22.656 12.962 1.00 19.84 ? 838 LEU A CA 1 \nATOM 1009 C C . LEU A 1 143 ? 24.824 23.015 14.188 1.00 18.40 ? 838 LEU A C 1 \nATOM 1010 O O . LEU A 1 143 ? 26.022 22.699 14.282 1.00 21.25 ? 838 LEU A O 1 \nATOM 1011 C CB . LEU A 1 143 ? 23.515 21.189 13.032 1.00 21.43 ? 838 LEU A CB 1 \nATOM 1012 C CG . LEU A 1 143 ? 22.595 20.837 14.226 1.00 20.44 ? 838 LEU A CG 1 \nATOM 1013 C CD1 . LEU A 1 143 ? 21.287 21.659 14.242 1.00 24.82 ? 838 LEU A CD1 1 \nATOM 1014 C CD2 . LEU A 1 143 ? 22.297 19.335 14.179 1.00 22.69 ? 838 LEU A CD2 1 \nATOM 1015 N N . ALA A 1 144 ? 24.172 23.735 15.099 1.00 20.14 ? 839 ALA A N 1 \nATOM 1016 C CA . ALA A 1 144 ? 24.797 24.228 16.348 1.00 19.93 ? 839 ALA A CA 1 \nATOM 1017 C C . ALA A 1 144 ? 23.662 24.725 17.217 1.00 21.50 ? 839 ALA A C 1 \nATOM 1018 O O . ALA A 1 144 ? 22.579 25.019 16.710 1.00 22.34 ? 839 ALA A O 1 \nATOM 1019 C CB . ALA A 1 144 ? 25.790 25.347 16.068 1.00 23.35 ? 839 ALA A CB 1 \nATOM 1020 N N . ALA A 1 145 ? 23.891 24.842 18.529 1.00 21.54 ? 840 ALA A N 1 \nATOM 1021 C CA . ALA A 1 145 ? 22.822 25.309 19.397 1.00 21.29 ? 840 ALA A CA 1 \nATOM 1022 C C . ALA A 1 145 ? 22.352 26.735 19.046 1.00 21.41 ? 840 ALA A C 1 \nATOM 1023 O O . ALA A 1 145 ? 21.177 27.055 19.223 1.00 23.59 ? 840 ALA A O 1 \nATOM 1024 C CB . ALA A 1 145 ? 23.224 25.220 20.888 1.00 20.82 ? 840 ALA A CB 1 \nATOM 1025 N N . ARG A 1 146 ? 23.239 27.551 18.493 1.00 22.77 ? 841 ARG A N 1 \nATOM 1026 C CA . ARG A 1 146 ? 22.879 28.917 18.065 1.00 25.64 ? 841 ARG A CA 1 \nATOM 1027 C C . ARG A 1 146 ? 21.867 28.866 16.915 1.00 26.74 ? 841 ARG A C 1 \nATOM 1028 O O . ARG A 1 146 ? 21.116 29.830 16.687 1.00 28.04 ? 841 ARG A O 1 \nATOM 1029 C CB . ARG A 1 146 ? 24.137 29.696 17.637 1.00 26.22 ? 841 ARG A CB 1 \nATOM 1030 C CG . ARG A 1 146 ? 24.873 29.094 16.439 1.00 26.70 ? 841 ARG A CG 1 \nATOM 1031 C CD . ARG A 1 146 ? 26.132 29.845 15.986 1.00 37.54 ? 841 ARG A CD 1 \nATOM 1032 N NE . ARG A 1 146 ? 26.808 29.055 14.951 1.00 36.01 ? 841 ARG A NE 1 \nATOM 1033 C CZ . ARG A 1 146 ? 27.778 28.168 15.180 1.00 38.01 ? 841 ARG A CZ 1 \nATOM 1034 N NH1 . ARG A 1 146 ? 28.250 27.968 16.405 1.00 34.57 ? 841 ARG A NH1 1 \nATOM 1035 N NH2 . ARG A 1 146 ? 28.298 27.483 14.171 1.00 36.08 ? 841 ARG A NH2 1 \nATOM 1036 N N . ASN A 1 147 ? 21.866 27.744 16.196 1.00 22.80 ? 842 ASN A N 1 \nATOM 1037 C CA . ASN A 1 147 ? 20.986 27.554 15.034 1.00 23.96 ? 842 ASN A CA 1 \nATOM 1038 C C . ASN A 1 147 ? 19.765 26.685 15.333 1.00 24.70 ? 842 ASN A C 1 \nATOM 1039 O O . ASN A 1 147 ? 19.143 26.102 14.434 1.00 25.19 ? 842 ASN A O 1 \nATOM 1040 C CB . ASN A 1 147 ? 21.776 27.057 13.818 1.00 23.81 ? 842 ASN A CB 1 \nATOM 1041 C CG . ASN A 1 147 ? 22.702 28.118 13.258 1.00 26.72 ? 842 ASN A CG 1 \nATOM 1042 O OD1 . ASN A 1 147 ? 22.455 29.324 13.395 1.00 27.68 ? 842 ASN A OD1 1 \nATOM 1043 N ND2 . ASN A 1 147 ? 23.769 27.685 12.628 1.00 26.96 ? 842 ASN A ND2 1 \nATOM 1044 N N . VAL A 1 148 ? 19.449 26.558 16.619 1.00 22.41 ? 843 VAL A N 1 \nATOM 1045 C CA . VAL A 1 148 ? 18.181 25.973 17.027 1.00 18.96 ? 843 VAL A CA 1 \nATOM 1046 C C . VAL A 1 148 ? 17.436 27.071 17.754 1.00 22.86 ? 843 VAL A C 1 \nATOM 1047 O O . VAL A 1 148 ? 18.014 27.758 18.602 1.00 24.07 ? 843 VAL A O 1 \nATOM 1048 C CB . VAL A 1 148 ? 18.399 24.760 17.957 1.00 21.80 ? 843 VAL A CB 1 \nATOM 1049 C CG1 . VAL A 1 148 ? 17.076 24.160 18.345 1.00 23.39 ? 843 VAL A CG1 1 \nATOM 1050 C CG2 . VAL A 1 148 ? 19.242 23.698 17.239 1.00 22.29 ? 843 VAL A CG2 1 \nATOM 1051 N N . LEU A 1 149 ? 16.162 27.244 17.401 1.00 23.21 ? 844 LEU A N 1 \nATOM 1052 C CA . LEU A 1 149 ? 15.352 28.331 17.937 1.00 23.07 ? 844 LEU A CA 1 \nATOM 1053 C C . LEU A 1 149 ? 14.213 27.827 18.797 1.00 24.22 ? 844 LEU A C 1 \nATOM 1054 O O . LEU A 1 149 ? 13.716 26.721 18.618 1.00 24.12 ? 844 LEU A O 1 \nATOM 1055 C CB . LEU A 1 149 ? 14.790 29.203 16.796 1.00 25.55 ? 844 LEU A CB 1 \nATOM 1056 C CG . LEU A 1 149 ? 15.822 29.793 15.837 1.00 25.83 ? 844 LEU A CG 1 \nATOM 1057 C CD1 . LEU A 1 149 ? 15.109 30.645 14.801 1.00 27.48 ? 844 LEU A CD1 1 \nATOM 1058 C CD2 . LEU A 1 149 ? 16.924 30.621 16.555 1.00 28.40 ? 844 LEU A CD2 1 \nATOM 1059 N N . VAL A 1 150 ? 13.806 28.659 19.744 1.00 25.66 ? 845 VAL A N 1 \nATOM 1060 C CA . VAL A 1 150 ? 12.819 28.269 20.731 1.00 27.43 ? 845 VAL A CA 1 \nATOM 1061 C C . VAL A 1 150 ? 11.467 28.898 20.393 1.00 28.86 ? 845 VAL A C 1 \nATOM 1062 O O . VAL A 1 150 ? 11.292 30.113 20.517 1.00 28.80 ? 845 VAL A O 1 \nATOM 1063 C CB . VAL A 1 150 ? 13.315 28.683 22.148 1.00 26.35 ? 845 VAL A CB 1 \nATOM 1064 C CG1 . VAL A 1 150 ? 12.345 28.214 23.217 1.00 26.93 ? 845 VAL A CG1 1 \nATOM 1065 C CG2 . VAL A 1 150 ? 14.728 28.101 22.397 1.00 26.17 ? 845 VAL A CG2 1 \nATOM 1066 N N . LYS A 1 151 ? 10.526 28.089 19.905 1.00 26.97 ? 846 LYS A N 1 \nATOM 1067 C CA . LYS A 1 151 ? 9.186 28.602 19.604 1.00 31.20 ? 846 LYS A CA 1 \nATOM 1068 C C . LYS A 1 151 ? 8.440 28.762 20.918 1.00 32.09 ? 846 LYS A C 1 \nATOM 1069 O O . LYS A 1 151 ? 7.820 29.803 21.169 1.00 31.29 ? 846 LYS A O 1 \nATOM 1070 C CB . LYS A 1 151 ? 8.424 27.683 18.648 1.00 33.10 ? 846 LYS A CB 1 \nATOM 1071 C CG . LYS A 1 151 ? 7.090 28.274 18.184 1.00 38.70 ? 846 LYS A CG 1 \nATOM 1072 C CD . LYS A 1 151 ? 6.340 27.317 17.286 1.00 46.48 ? 846 LYS A CD 1 \nATOM 1073 C CE . LYS A 1 151 ? 5.048 27.948 16.783 1.00 52.70 ? 846 LYS A CE 1 \nATOM 1074 N NZ . LYS A 1 151 ? 4.352 27.046 15.831 1.00 59.33 ? 846 LYS A NZ 1 \nATOM 1075 N N . THR A 1 152 ? 8.518 27.715 21.743 1.00 31.35 ? 847 THR A N 1 \nATOM 1076 C CA . THR A 1 152 ? 8.147 27.762 23.157 1.00 33.15 ? 847 THR A CA 1 \nATOM 1077 C C . THR A 1 152 ? 9.182 26.903 23.899 1.00 31.32 ? 847 THR A C 1 \nATOM 1078 O O . THR A 1 152 ? 9.877 26.106 23.273 1.00 30.15 ? 847 THR A O 1 \nATOM 1079 C CB . THR A 1 152 ? 6.740 27.162 23.420 1.00 32.79 ? 847 THR A CB 1 \nATOM 1080 O OG1 . THR A 1 152 ? 6.765 25.755 23.157 1.00 35.53 ? 847 THR A OG1 1 \nATOM 1081 C CG2 . THR A 1 152 ? 5.651 27.830 22.584 1.00 40.29 ? 847 THR A CG2 1 \nATOM 1082 N N . PRO A 1 153 ? 9.288 27.044 25.239 1.00 33.17 ? 848 PRO A N 1 \nATOM 1083 C CA . PRO A 1 153 ? 10.262 26.220 25.959 1.00 33.27 ? 848 PRO A CA 1 \nATOM 1084 C C . PRO A 1 153 ? 10.134 24.719 25.687 1.00 33.93 ? 848 PRO A C 1 \nATOM 1085 O O . PRO A 1 153 ? 11.116 24.003 25.808 1.00 32.13 ? 848 PRO A O 1 \nATOM 1086 C CB . PRO A 1 153 ? 9.950 26.527 27.426 1.00 35.77 ? 848 PRO A CB 1 \nATOM 1087 C CG . PRO A 1 153 ? 9.487 27.942 27.377 1.00 35.62 ? 848 PRO A CG 1 \nATOM 1088 C CD . PRO A 1 153 ? 8.663 28.041 26.127 1.00 35.84 ? 848 PRO A CD 1 \nATOM 1089 N N . GLN A 1 154 ? 8.943 24.274 25.290 1.00 32.09 ? 849 GLN A N 1 \nATOM 1090 C CA . GLN A 1 154 ? 8.668 22.867 24.987 1.00 31.82 ? 849 GLN A CA 1 \nATOM 1091 C C . GLN A 1 154 ? 8.829 22.462 23.503 1.00 33.77 ? 849 GLN A C 1 \nATOM 1092 O O . GLN A 1 154 ? 8.616 21.302 23.162 1.00 35.36 ? 849 GLN A O 1 \nATOM 1093 C CB . GLN A 1 154 ? 7.237 22.522 25.413 1.00 36.03 ? 849 GLN A CB 1 \nATOM 1094 C CG . GLN A 1 154 ? 6.910 22.762 26.898 1.00 42.93 ? 849 GLN A CG 1 \nATOM 1095 C CD . GLN A 1 154 ? 6.543 24.212 27.236 1.00 49.54 ? 849 GLN A CD 1 \nATOM 1096 O OE1 . GLN A 1 154 ? 5.869 24.909 26.466 1.00 47.63 ? 849 GLN A OE1 1 \nATOM 1097 N NE2 . GLN A 1 154 ? 6.979 24.664 28.406 1.00 52.26 ? 849 GLN A NE2 1 \nATOM 1098 N N . HIS A 1 155 ? 9.176 23.402 22.627 1.00 31.84 ? 850 HIS A N 1 \nATOM 1099 C CA . HIS A 1 155 ? 9.116 23.172 21.172 1.00 30.46 ? 850 HIS A CA 1 \nATOM 1100 C C . HIS A 1 155 ? 10.218 23.967 20.475 1.00 29.22 ? 850 HIS A C 1 \nATOM 1101 O O . HIS A 1 155 ? 10.173 25.200 20.425 1.00 29.91 ? 850 HIS A O 1 \nATOM 1102 C CB . HIS A 1 155 ? 7.708 23.563 20.674 1.00 33.97 ? 850 HIS A CB 1 \nATOM 1103 C CG . HIS A 1 155 ? 7.464 23.354 19.206 1.00 37.58 ? 850 HIS A CG 1 \nATOM 1104 N ND1 . HIS A 1 155 ? 6.265 23.687 18.607 1.00 41.50 ? 850 HIS A ND1 1 \nATOM 1105 C CD2 . HIS A 1 155 ? 8.255 22.871 18.216 1.00 39.69 ? 850 HIS A CD2 1 \nATOM 1106 C CE1 . HIS A 1 155 ? 6.325 23.404 17.317 1.00 45.57 ? 850 HIS A CE1 1 \nATOM 1107 N NE2 . HIS A 1 155 ? 7.521 22.907 17.055 1.00 37.26 ? 850 HIS A NE2 1 \nATOM 1108 N N . VAL A 1 156 ? 11.219 23.251 19.956 1.00 26.16 ? 851 VAL A N 1 \nATOM 1109 C CA . VAL A 1 156 ? 12.338 23.910 19.298 1.00 25.54 ? 851 VAL A CA 1 \nATOM 1110 C C . VAL A 1 156 ? 12.378 23.553 17.825 1.00 25.36 ? 851 VAL A C 1 \nATOM 1111 O O . VAL A 1 156 ? 11.821 22.535 17.413 1.00 24.95 ? 851 VAL A O 1 \nATOM 1112 C CB . VAL A 1 156 ? 13.700 23.589 19.966 1.00 22.26 ? 851 VAL A CB 1 \nATOM 1113 C CG1 . VAL A 1 156 ? 13.677 24.033 21.446 1.00 27.18 ? 851 VAL A CG1 1 \nATOM 1114 C CG2 . VAL A 1 156 ? 14.049 22.091 19.862 1.00 24.39 ? 851 VAL A CG2 1 \nATOM 1115 N N . LYS A 1 157 ? 13.035 24.408 17.046 1.00 23.97 ? 852 LYS A N 1 \nATOM 1116 C CA . LYS A 1 157 ? 13.051 24.260 15.584 1.00 22.76 ? 852 LYS A CA 1 \nATOM 1117 C C . LYS A 1 157 ? 14.429 24.611 15.049 1.00 25.27 ? 852 LYS A C 1 \nATOM 1118 O O . LYS A 1 157 ? 15.053 25.570 15.487 1.00 25.98 ? 852 LYS A O 1 \nATOM 1119 C CB . LYS A 1 157 ? 12.000 25.173 14.933 1.00 25.90 ? 852 LYS A CB 1 \nATOM 1120 C CG . LYS A 1 157 ? 10.567 25.000 15.409 1.00 30.03 ? 852 LYS A CG 1 \nATOM 1121 C CD . LYS A 1 157 ? 9.648 25.961 14.668 1.00 31.38 ? 852 LYS A CD 1 \nATOM 1122 C CE . LYS A 1 157 ? 9.301 25.454 13.276 1.00 38.73 ? 852 LYS A CE 1 \nATOM 1123 N NZ . LYS A 1 157 ? 8.421 26.427 12.547 1.00 43.57 ? 852 LYS A NZ 1 \nATOM 1124 N N . ILE A 1 158 ? 14.905 23.823 14.085 1.00 22.23 ? 853 ILE A N 1 \nATOM 1125 C CA . ILE A 1 158 ? 16.201 24.060 13.474 1.00 21.93 ? 853 ILE A CA 1 \nATOM 1126 C C . ILE A 1 158 ? 16.129 25.150 12.409 1.00 22.48 ? 853 ILE A C 1 \nATOM 1127 O O . ILE A 1 158 ? 15.148 25.224 11.652 1.00 23.65 ? 853 ILE A O 1 \nATOM 1128 C CB . ILE A 1 158 ? 16.682 22.752 12.808 1.00 20.42 ? 853 ILE A CB 1 \nATOM 1129 C CG1 . ILE A 1 158 ? 16.974 21.696 13.877 1.00 21.96 ? 853 ILE A CG1 1 \nATOM 1130 C CG2 . ILE A 1 158 ? 17.925 23.006 11.962 1.00 24.02 ? 853 ILE A CG2 1 \nATOM 1131 C CD1 . ILE A 1 158 ? 16.758 20.293 13.323 1.00 24.52 ? 853 ILE A CD1 1 \nATOM 1132 N N . THR A 1 159 ? 17.148 25.997 12.332 1.00 20.57 ? 854 THR A N 1 \nATOM 1133 C CA . THR A 1 159 ? 17.188 27.013 11.288 1.00 20.53 ? 854 THR A CA 1 \nATOM 1134 C C . THR A 1 159 ? 18.549 27.084 10.624 1.00 24.35 ? 854 THR A C 1 \nATOM 1135 O O . THR A 1 159 ? 19.454 26.334 10.991 1.00 22.82 ? 854 THR A O 1 \nATOM 1136 C CB . THR A 1 159 ? 16.744 28.402 11.840 1.00 24.63 ? 854 THR A CB 1 \nATOM 1137 O OG1 . THR A 1 159 ? 16.508 29.301 10.750 1.00 26.97 ? 854 THR A OG1 1 \nATOM 1138 C CG2 . THR A 1 159 ? 17.798 28.992 12.797 1.00 25.10 ? 854 THR A CG2 1 \nATOM 1139 N N . ASP A 1 160 ? 18.657 27.960 9.627 1.00 25.08 ? 855 ASP A N 1 \nATOM 1140 C CA . ASP A 1 160 ? 19.924 28.276 8.973 1.00 28.87 ? 855 ASP A CA 1 \nATOM 1141 C C . ASP A 1 160 ? 20.529 27.131 8.178 1.00 30.79 ? 855 ASP A C 1 \nATOM 1142 O O . ASP A 1 160 ? 21.735 27.114 7.960 1.00 32.23 ? 855 ASP A O 1 \nATOM 1143 C CB . ASP A 1 160 ? 20.951 28.786 9.991 1.00 29.95 ? 855 ASP A CB 1 \nATOM 1144 C CG . ASP A 1 160 ? 21.750 29.950 9.462 1.00 39.28 ? 855 ASP A CG 1 \nATOM 1145 O OD1 . ASP A 1 160 ? 21.155 30.802 8.767 1.00 38.06 ? 855 ASP A OD1 1 \nATOM 1146 O OD2 . ASP A 1 160 ? 22.965 30.021 9.753 1.00 45.79 ? 855 ASP A OD2 1 \nATOM 1147 N N . PHE A 1 161 ? 19.707 26.171 7.776 1.00 29.92 ? 856 PHE A N 1 \nATOM 1148 C CA . PHE A 1 161 ? 20.191 25.074 6.927 1.00 29.29 ? 856 PHE A CA 1 \nATOM 1149 C C . PHE A 1 161 ? 20.343 25.557 5.505 1.00 34.42 ? 856 PHE A C 1 \nATOM 1150 O O . PHE A 1 161 ? 19.585 26.420 5.030 1.00 31.52 ? 856 PHE A O 1 \nATOM 1151 C CB . PHE A 1 161 ? 19.254 23.877 6.959 1.00 29.00 ? 856 PHE A CB 1 \nATOM 1152 C CG . PHE A 1 161 ? 17.809 24.234 6.735 1.00 29.25 ? 856 PHE A CG 1 \nATOM 1153 C CD1 . PHE A 1 161 ? 17.010 24.605 7.813 1.00 34.95 ? 856 PHE A CD1 1 \nATOM 1154 C CD2 . PHE A 1 161 ? 17.251 24.200 5.464 1.00 33.17 ? 856 PHE A CD2 1 \nATOM 1155 C CE1 . PHE A 1 161 ? 15.690 24.933 7.621 1.00 33.55 ? 856 PHE A CE1 1 \nATOM 1156 C CE2 . PHE A 1 161 ? 15.910 24.534 5.270 1.00 38.78 ? 856 PHE A CE2 1 \nATOM 1157 C CZ . PHE A 1 161 ? 15.141 24.903 6.355 1.00 35.44 ? 856 PHE A CZ 1 \nATOM 1158 N N . GLY A 1 162 ? 21.343 24.987 4.843 1.00 36.07 ? 857 GLY A N 1 \nATOM 1159 C CA . GLY A 1 162 ? 21.578 25.228 3.435 1.00 38.15 ? 857 GLY A CA 1 \nATOM 1160 C C . GLY A 1 162 ? 22.150 26.583 3.078 1.00 36.87 ? 857 GLY A C 1 \nATOM 1161 O O . GLY A 1 162 ? 22.265 26.887 1.904 1.00 37.45 ? 857 GLY A O 1 \nATOM 1162 N N . LEU A 1 163 ? 22.486 27.407 4.075 1.00 34.72 ? 858 LEU A N 1 \nATOM 1163 C CA . LEU A 1 163 ? 23.160 28.668 3.809 1.00 37.10 ? 858 LEU A CA 1 \nATOM 1164 C C . LEU A 1 163 ? 24.610 28.384 3.449 1.00 39.79 ? 858 LEU A C 1 \nATOM 1165 O O . LEU A 1 163 ? 25.136 28.945 2.497 1.00 39.46 ? 858 LEU A O 1 \nATOM 1166 C CB . LEU A 1 163 ? 23.114 29.610 5.019 1.00 37.69 ? 858 LEU A CB 1 \nATOM 1167 C CG . LEU A 1 163 ? 22.084 30.736 5.093 1.00 46.64 ? 858 LEU A CG 1 \nATOM 1168 C CD1 . LEU A 1 163 ? 22.468 31.672 6.220 1.00 47.65 ? 858 LEU A CD1 1 \nATOM 1169 C CD2 . LEU A 1 163 ? 21.996 31.509 3.796 1.00 46.58 ? 858 LEU A CD2 1 \nATOM 1170 N N . ALA A 1 164 ? 25.236 27.494 4.222 1.00 40.60 ? 859 ALA A N 1 \nATOM 1171 C CA . ALA A 1 164 ? 26.632 27.117 4.023 1.00 42.30 ? 859 ALA A CA 1 \nATOM 1172 C C . ALA A 1 164 ? 26.918 26.757 2.563 1.00 43.61 ? 859 ALA A C 1 \nATOM 1173 O O . ALA A 1 164 ? 27.863 27.278 1.972 1.00 41.15 ? 859 ALA A O 1 \nATOM 1174 C CB . ALA A 1 164 ? 27.001 25.979 4.950 1.00 42.38 ? 859 ALA A CB 1 \nATOM 1175 N N . LYS A 1 165 ? 26.075 25.904 1.979 1.00 44.78 ? 860 LYS A N 1 \nATOM 1176 C CA . LYS A 1 165 ? 26.239 25.498 0.581 1.00 47.44 ? 860 LYS A CA 1 \nATOM 1177 C C . LYS A 1 165 ? 25.841 26.599 -0.401 1.00 50.54 ? 860 LYS A C 1 \nATOM 1178 O O . LYS A 1 165 ? 26.454 26.726 -1.463 1.00 52.25 ? 860 LYS A O 1 \nATOM 1179 C CB . LYS A 1 165 ? 25.451 24.224 0.275 1.00 49.35 ? 860 LYS A CB 1 \nATOM 1180 C CG . LYS A 1 165 ? 25.857 23.549 -1.038 1.00 50.44 ? 860 LYS A CG 1 \nATOM 1181 C CD . LYS A 1 165 ? 24.768 22.621 -1.533 1.00 52.08 ? 860 LYS A CD 1 \nATOM 1182 C CE . LYS A 1 165 ? 25.176 21.934 -2.822 1.00 53.62 ? 860 LYS A CE 1 \nATOM 1183 N NZ . LYS A 1 165 ? 24.115 20.995 -3.273 1.00 52.96 ? 860 LYS A NZ 1 \nATOM 1184 N N . LEU A 1 166 ? 24.812 27.378 -0.062 1.00 50.17 ? 861 LEU A N 1 \nATOM 1185 C CA . LEU A 1 166 ? 24.380 28.484 -0.925 1.00 54.38 ? 861 LEU A CA 1 \nATOM 1186 C C . LEU A 1 166 ? 25.480 29.538 -1.056 1.00 56.31 ? 861 LEU A C 1 \nATOM 1187 O O . LEU A 1 166 ? 25.650 30.138 -2.122 1.00 58.93 ? 861 LEU A O 1 \nATOM 1188 C CB . LEU A 1 166 ? 23.068 29.105 -0.418 1.00 53.97 ? 861 LEU A CB 1 \nATOM 1189 C CG . LEU A 1 166 ? 22.481 30.383 -1.035 1.00 56.57 ? 861 LEU A CG 1 \nATOM 1190 C CD1 . LEU A 1 166 ? 22.329 30.293 -2.552 1.00 57.02 ? 861 LEU A CD1 1 \nATOM 1191 C CD2 . LEU A 1 166 ? 21.139 30.701 -0.382 1.00 55.98 ? 861 LEU A CD2 1 \nATOM 1192 N N . LEU A 1 167 ? 26.224 29.743 0.028 1.00 57.23 ? 862 LEU A N 1 \nATOM 1193 C CA . LEU A 1 167 ? 27.365 30.663 0.046 1.00 59.60 ? 862 LEU A CA 1 \nATOM 1194 C C . LEU A 1 167 ? 28.574 30.115 -0.715 1.00 61.01 ? 862 LEU A C 1 \nATOM 1195 O O . LEU A 1 167 ? 29.335 30.881 -1.314 1.00 63.34 ? 862 LEU A O 1 \nATOM 1196 C CB . LEU A 1 167 ? 27.757 31.006 1.487 1.00 58.67 ? 862 LEU A CB 1 \nATOM 1197 C CG . LEU A 1 167 ? 26.901 32.076 2.169 1.00 58.72 ? 862 LEU A CG 1 \nATOM 1198 C CD1 . LEU A 1 167 ? 26.839 31.832 3.658 1.00 54.34 ? 862 LEU A CD1 1 \nATOM 1199 C CD2 . LEU A 1 167 ? 27.428 33.478 1.866 1.00 59.26 ? 862 LEU A CD2 1 \nATOM 1200 N N . GLY A 1 168 ? 28.746 28.793 -0.679 1.00 60.62 ? 863 GLY A N 1 \nATOM 1201 C CA . GLY A 1 168 ? 29.835 28.122 -1.397 1.00 59.23 ? 863 GLY A CA 1 \nATOM 1202 C C . GLY A 1 168 ? 30.930 27.565 -0.502 1.00 58.06 ? 863 GLY A C 1 \nATOM 1203 O O . GLY A 1 168 ? 32.108 27.602 -0.868 1.00 58.66 ? 863 GLY A O 1 \nATOM 1204 N N . ALA A 1 169 ? 30.542 27.035 0.661 1.00 55.46 ? 864 ALA A N 1 \nATOM 1205 C CA . ALA A 1 169 ? 31.491 26.468 1.628 1.00 52.94 ? 864 ALA A CA 1 \nATOM 1206 C C . ALA A 1 169 ? 32.049 25.092 1.225 1.00 52.43 ? 864 ALA A C 1 \nATOM 1207 O O . ALA A 1 169 ? 32.949 24.563 1.882 1.00 51.17 ? 864 ALA A O 1 \nATOM 1208 C CB . ALA A 1 169 ? 30.868 26.410 3.023 1.00 54.64 ? 864 ALA A CB 1 \nATOM 1209 N N . GLU A 1 170 ? 31.514 24.516 0.149 1.00 50.01 ? 865 GLU A N 1 \nATOM 1210 C CA . GLU A 1 170 ? 32.061 23.274 -0.405 1.00 50.39 ? 865 GLU A CA 1 \nATOM 1211 C C . GLU A 1 170 ? 33.163 23.536 -1.432 1.00 50.91 ? 865 GLU A C 1 \nATOM 1212 O O . GLU A 1 170 ? 33.741 22.600 -2.004 1.00 51.87 ? 865 GLU A O 1 \nATOM 1213 C CB . GLU A 1 170 ? 30.950 22.426 -1.024 1.00 49.30 ? 865 GLU A CB 1 \nATOM 1214 C CG . GLU A 1 170 ? 30.073 21.752 0.026 1.00 53.00 ? 865 GLU A CG 1 \nATOM 1215 C CD . GLU A 1 170 ? 29.123 20.728 -0.576 1.00 54.39 ? 865 GLU A CD 1 \nATOM 1216 O OE1 . GLU A 1 170 ? 28.514 19.978 0.213 1.00 52.31 ? 865 GLU A OE1 1 \nATOM 1217 O OE2 . GLU A 1 170 ? 28.990 20.665 -1.820 1.00 54.98 ? 865 GLU A OE2 1 \nATOM 1218 N N . GLU A 1 171 ? 33.452 24.812 -1.666 1.00 50.12 ? 866 GLU A N 1 \nATOM 1219 C CA . GLU A 1 171 ? 34.389 25.204 -2.708 1.00 51.82 ? 866 GLU A CA 1 \nATOM 1220 C C . GLU A 1 171 ? 35.556 26.023 -2.167 1.00 53.42 ? 866 GLU A C 1 \nATOM 1221 O O . GLU A 1 171 ? 35.527 26.483 -1.020 1.00 51.83 ? 866 GLU A O 1 \nATOM 1222 C CB . GLU A 1 171 ? 33.661 25.970 -3.821 1.00 52.90 ? 866 GLU A CB 1 \nATOM 1223 C CG . GLU A 1 171 ? 32.848 25.088 -4.779 1.00 56.66 ? 866 GLU A CG 1 \nATOM 1224 C CD . GLU A 1 171 ? 31.511 24.641 -4.203 1.00 60.25 ? 866 GLU A CD 1 \nATOM 1225 O OE1 . GLU A 1 171 ? 31.218 23.427 -4.252 1.00 64.28 ? 866 GLU A OE1 1 \nATOM 1226 O OE2 . GLU A 1 171 ? 30.752 25.499 -3.701 1.00 61.19 ? 866 GLU A OE2 1 \nATOM 1227 N N . LYS A 1 172 ? 36.571 26.185 -3.019 1.00 55.64 ? 867 LYS A N 1 \nATOM 1228 C CA . LYS A 1 172 ? 37.774 26.997 -2.771 1.00 61.05 ? 867 LYS A CA 1 \nATOM 1229 C C . LYS A 1 172 ? 38.760 26.353 -1.805 1.00 62.26 ? 867 LYS A C 1 \nATOM 1230 O O . LYS A 1 172 ? 39.914 26.108 -2.167 1.00 64.41 ? 867 LYS A O 1 \nATOM 1231 C CB . LYS A 1 172 ? 37.434 28.436 -2.344 1.00 60.96 ? 867 LYS A CB 1 \nATOM 1232 C CG . LYS A 1 172 ? 36.697 29.235 -3.414 1.00 61.36 ? 867 LYS A CG 1 \nATOM 1233 C CD . LYS A 1 172 ? 36.880 30.730 -3.224 1.00 65.16 ? 867 LYS A CD 1 \nATOM 1234 C CE . LYS A 1 172 ? 36.359 31.496 -4.431 1.00 66.55 ? 867 LYS A CE 1 \nATOM 1235 N NZ . LYS A 1 172 ? 36.828 32.911 -4.440 1.00 69.99 ? 867 LYS A NZ 1 \nATOM 1236 N N . LYS A 1 180 ? 34.259 32.306 6.477 1.00 57.03 ? 875 LYS A N 1 \nATOM 1237 C CA . LYS A 1 180 ? 34.554 31.684 7.767 1.00 55.95 ? 875 LYS A CA 1 \nATOM 1238 C C . LYS A 1 180 ? 33.757 30.397 7.962 1.00 53.41 ? 875 LYS A C 1 \nATOM 1239 O O . LYS A 1 180 ? 32.585 30.311 7.563 1.00 52.48 ? 875 LYS A O 1 \nATOM 1240 C CB . LYS A 1 180 ? 34.277 32.663 8.918 1.00 57.47 ? 875 LYS A CB 1 \nATOM 1241 C CG . LYS A 1 180 ? 34.844 32.223 10.262 1.00 60.07 ? 875 LYS A CG 1 \nATOM 1242 C CD . LYS A 1 180 ? 34.373 33.113 11.398 1.00 68.33 ? 875 LYS A CD 1 \nATOM 1243 C CE . LYS A 1 180 ? 34.805 32.553 12.747 1.00 69.63 ? 875 LYS A CE 1 \nATOM 1244 N NZ . LYS A 1 180 ? 34.416 33.447 13.873 1.00 73.26 ? 875 LYS A NZ 1 \nATOM 1245 N N . VAL A 1 181 ? 34.399 29.408 8.584 1.00 49.24 ? 876 VAL A N 1 \nATOM 1246 C CA . VAL A 1 181 ? 33.772 28.122 8.875 1.00 45.48 ? 876 VAL A CA 1 \nATOM 1247 C C . VAL A 1 181 ? 33.689 27.833 10.388 1.00 39.87 ? 876 VAL A C 1 \nATOM 1248 O O . VAL A 1 181 ? 34.576 28.214 11.151 1.00 39.15 ? 876 VAL A O 1 \nATOM 1249 C CB . VAL A 1 181 ? 34.448 26.929 8.116 1.00 43.89 ? 876 VAL A CB 1 \nATOM 1250 C CG1 . VAL A 1 181 ? 34.095 26.961 6.633 1.00 50.84 ? 876 VAL A CG1 1 \nATOM 1251 C CG2 . VAL A 1 181 ? 35.959 26.914 8.323 1.00 50.76 ? 876 VAL A CG2 1 \nATOM 1252 N N . PRO A 1 182 ? 32.603 27.174 10.820 1.00 37.20 ? 877 PRO A N 1 \nATOM 1253 C CA . PRO A 1 182 ? 32.440 26.802 12.236 1.00 34.72 ? 877 PRO A CA 1 \nATOM 1254 C C . PRO A 1 182 ? 33.242 25.550 12.586 1.00 31.04 ? 877 PRO A C 1 \nATOM 1255 O O . PRO A 1 182 ? 32.661 24.492 12.847 1.00 29.29 ? 877 PRO A O 1 \nATOM 1256 C CB . PRO A 1 182 ? 30.943 26.525 12.338 1.00 33.70 ? 877 PRO A CB 1 \nATOM 1257 C CG . PRO A 1 182 ? 30.585 26.003 10.966 1.00 38.14 ? 877 PRO A CG 1 \nATOM 1258 C CD . PRO A 1 182 ? 31.425 26.802 10.014 1.00 39.00 ? 877 PRO A CD 1 \nATOM 1259 N N . ILE A 1 183 ? 34.565 25.688 12.612 1.00 27.67 ? 878 ILE A N 1 \nATOM 1260 C CA . ILE A 1 183 ? 35.494 24.547 12.744 1.00 29.58 ? 878 ILE A CA 1 \nATOM 1261 C C . ILE A 1 183 ? 35.154 23.648 13.933 1.00 25.54 ? 878 ILE A C 1 \nATOM 1262 O O . ILE A 1 183 ? 35.170 22.420 13.828 1.00 24.87 ? 878 ILE A O 1 \nATOM 1263 C CB . ILE A 1 183 ? 36.975 25.015 12.861 1.00 31.68 ? 878 ILE A CB 1 \nATOM 1264 C CG1 . ILE A 1 183 ? 37.502 25.595 11.534 1.00 35.49 ? 878 ILE A CG1 1 \nATOM 1265 C CG2 . ILE A 1 183 ? 37.892 23.900 13.388 1.00 33.39 ? 878 ILE A CG2 1 \nATOM 1266 C CD1 . ILE A 1 183 ? 37.865 24.565 10.451 1.00 40.17 ? 878 ILE A CD1 1 \nATOM 1267 N N . LYS A 1 184 ? 34.827 24.267 15.065 1.00 26.02 ? 879 LYS A N 1 \nATOM 1268 C CA . LYS A 1 184 ? 34.602 23.490 16.289 1.00 23.32 ? 879 LYS A CA 1 \nATOM 1269 C C . LYS A 1 184 ? 33.305 22.661 16.317 1.00 25.86 ? 879 LYS A C 1 \nATOM 1270 O O . LYS A 1 184 ? 33.090 21.874 17.259 1.00 25.36 ? 879 LYS A O 1 \nATOM 1271 C CB . LYS A 1 184 ? 34.738 24.409 17.514 1.00 22.58 ? 879 LYS A CB 1 \nATOM 1272 C CG . LYS A 1 184 ? 36.168 24.896 17.698 1.00 25.98 ? 879 LYS A CG 1 \nATOM 1273 C CD . LYS A 1 184 ? 36.283 26.007 18.769 1.00 30.55 ? 879 LYS A CD 1 \nATOM 1274 C CE . LYS A 1 184 ? 37.734 26.317 19.020 1.00 36.48 ? 879 LYS A CE 1 \nATOM 1275 N NZ . LYS A 1 184 ? 37.935 27.297 20.140 1.00 37.85 ? 879 LYS A NZ 1 \nATOM 1276 N N . TRP A 1 185 ? 32.459 22.801 15.286 1.00 22.54 ? 880 TRP A N 1 \nATOM 1277 C CA . TRP A 1 185 ? 31.268 21.976 15.125 1.00 22.38 ? 880 TRP A CA 1 \nATOM 1278 C C . TRP A 1 185 ? 31.410 20.997 13.961 1.00 22.56 ? 880 TRP A C 1 \nATOM 1279 O O . TRP A 1 185 ? 30.550 20.153 13.767 1.00 23.16 ? 880 TRP A O 1 \nATOM 1280 C CB . TRP A 1 185 ? 30.040 22.848 14.875 1.00 23.02 ? 880 TRP A CB 1 \nATOM 1281 C CG . TRP A 1 185 ? 29.496 23.466 16.124 1.00 22.80 ? 880 TRP A CG 1 \nATOM 1282 C CD1 . TRP A 1 185 ? 28.402 23.056 16.818 1.00 22.18 ? 880 TRP A CD1 1 \nATOM 1283 C CD2 . TRP A 1 185 ? 30.007 24.621 16.797 1.00 26.65 ? 880 TRP A CD2 1 \nATOM 1284 N NE1 . TRP A 1 185 ? 28.217 23.873 17.930 1.00 21.92 ? 880 TRP A NE1 1 \nATOM 1285 C CE2 . TRP A 1 185 ? 29.189 24.840 17.929 1.00 24.15 ? 880 TRP A CE2 1 \nATOM 1286 C CE3 . TRP A 1 185 ? 31.096 25.483 16.563 1.00 23.91 ? 880 TRP A CE3 1 \nATOM 1287 C CZ2 . TRP A 1 185 ? 29.403 25.907 18.820 1.00 25.24 ? 880 TRP A CZ2 1 \nATOM 1288 C CZ3 . TRP A 1 185 ? 31.331 26.538 17.463 1.00 28.08 ? 880 TRP A CZ3 1 \nATOM 1289 C CH2 . TRP A 1 185 ? 30.478 26.731 18.579 1.00 28.73 ? 880 TRP A CH2 1 \nATOM 1290 N N . MET A 1 186 ? 32.500 21.098 13.203 1.00 20.83 ? 881 MET A N 1 \nATOM 1291 C CA . MET A 1 186 ? 32.604 20.357 11.949 1.00 20.55 ? 881 MET A CA 1 \nATOM 1292 C C . MET A 1 186 ? 33.174 18.968 12.131 1.00 23.63 ? 881 MET A C 1 \nATOM 1293 O O . MET A 1 186 ? 34.128 18.765 12.880 1.00 22.46 ? 881 MET A O 1 \nATOM 1294 C CB . MET A 1 186 ? 33.474 21.130 10.954 1.00 23.74 ? 881 MET A CB 1 \nATOM 1295 C CG . MET A 1 186 ? 32.722 22.305 10.309 1.00 27.13 ? 881 MET A CG 1 \nATOM 1296 S SD . MET A 1 186 ? 33.824 23.496 9.558 1.00 30.15 ? 881 MET A SD 1 \nATOM 1297 C CE . MET A 1 186 ? 34.466 22.521 8.194 1.00 30.49 ? 881 MET A CE 1 \nATOM 1298 N N . ALA A 1 187 ? 32.663 18.013 11.363 1.00 22.70 ? 882 ALA A N 1 \nATOM 1299 C CA . ALA A 1 187 ? 33.246 16.699 11.321 1.00 24.15 ? 882 ALA A CA 1 \nATOM 1300 C C . ALA A 1 187 ? 34.655 16.782 10.711 1.00 24.25 ? 882 ALA A C 1 \nATOM 1301 O O . ALA A 1 187 ? 34.921 17.641 9.875 1.00 24.71 ? 882 ALA A O 1 \nATOM 1302 C CB . ALA A 1 187 ? 32.320 15.739 10.516 1.00 22.14 ? 882 ALA A CB 1 \nATOM 1303 N N . LEU A 1 188 ? 35.547 15.878 11.099 1.00 23.25 ? 883 LEU A N 1 \nATOM 1304 C CA . LEU A 1 188 ? 36.934 15.935 10.665 1.00 24.45 ? 883 LEU A CA 1 \nATOM 1305 C C . LEU A 1 188 ? 37.062 15.899 9.128 1.00 24.22 ? 883 LEU A C 1 \nATOM 1306 O O . LEU A 1 188 ? 37.979 16.534 8.560 1.00 25.35 ? 883 LEU A O 1 \nATOM 1307 C CB . LEU A 1 188 ? 37.711 14.781 11.292 1.00 25.30 ? 883 LEU A CB 1 \nATOM 1308 C CG . LEU A 1 188 ? 39.224 14.739 11.010 1.00 26.74 ? 883 LEU A CG 1 \nATOM 1309 C CD1 . LEU A 1 188 ? 39.980 16.048 11.390 1.00 26.83 ? 883 LEU A CD1 1 \nATOM 1310 C CD2 . LEU A 1 188 ? 39.939 13.528 11.628 1.00 34.55 ? 883 LEU A CD2 1 \nATOM 1311 N N . GLU A 1 189 ? 36.212 15.103 8.477 1.00 23.93 ? 884 GLU A N 1 \nATOM 1312 C CA . GLU A 1 189 ? 36.203 15.007 7.007 1.00 23.53 ? 884 GLU A CA 1 \nATOM 1313 C C . GLU A 1 189 ? 35.768 16.310 6.338 1.00 25.52 ? 884 GLU A C 1 \nATOM 1314 O O . GLU A 1 189 ? 36.179 16.588 5.201 1.00 24.94 ? 884 GLU A O 1 \nATOM 1315 C CB . GLU A 1 189 ? 35.375 13.802 6.481 1.00 20.87 ? 884 GLU A CB 1 \nATOM 1316 C CG . GLU A 1 189 ? 33.860 13.917 6.619 1.00 20.80 ? 884 GLU A CG 1 \nATOM 1317 C CD . GLU A 1 189 ? 33.350 13.440 7.945 1.00 22.39 ? 884 GLU A CD 1 \nATOM 1318 O OE1 . GLU A 1 189 ? 34.119 13.217 8.906 1.00 24.54 ? 884 GLU A OE1 1 \nATOM 1319 O OE2 . GLU A 1 189 ? 32.104 13.263 8.015 1.00 21.91 ? 884 GLU A OE2 1 \nATOM 1320 N N . SER A 1 190 ? 34.953 17.099 7.043 1.00 21.40 ? 885 SER A N 1 \nATOM 1321 C CA . SER A 1 190 ? 34.513 18.425 6.550 1.00 22.81 ? 885 SER A CA 1 \nATOM 1322 C C . SER A 1 190 ? 35.701 19.392 6.646 1.00 23.96 ? 885 SER A C 1 \nATOM 1323 O O . SER A 1 190 ? 35.971 20.176 5.721 1.00 24.68 ? 885 SER A O 1 \nATOM 1324 C CB . SER A 1 190 ? 33.303 18.951 7.348 1.00 23.65 ? 885 SER A CB 1 \nATOM 1325 O OG . SER A 1 190 ? 32.195 18.086 7.289 1.00 23.25 ? 885 SER A OG 1 \nATOM 1326 N N . ILE A 1 191 ? 36.411 19.351 7.777 1.00 23.24 ? 886 ILE A N 1 \nATOM 1327 C CA . ILE A 1 191 ? 37.632 20.154 7.940 1.00 25.46 ? 886 ILE A CA 1 \nATOM 1328 C C . ILE A 1 191 ? 38.707 19.829 6.896 1.00 28.29 ? 886 ILE A C 1 \nATOM 1329 O O . ILE A 1 191 ? 39.213 20.733 6.228 1.00 27.79 ? 886 ILE A O 1 \nATOM 1330 C CB . ILE A 1 191 ? 38.244 20.014 9.353 1.00 24.25 ? 886 ILE A CB 1 \nATOM 1331 C CG1 . ILE A 1 191 ? 37.242 20.426 10.442 1.00 24.17 ? 886 ILE A CG1 1 \nATOM 1332 C CG2 . ILE A 1 191 ? 39.547 20.813 9.451 1.00 27.96 ? 886 ILE A CG2 1 \nATOM 1333 C CD1 . ILE A 1 191 ? 37.680 20.016 11.871 1.00 21.00 ? 886 ILE A CD1 1 \nATOM 1334 N N . LEU A 1 192 ? 39.027 18.544 6.746 1.00 27.39 ? 887 LEU A N 1 \nATOM 1335 C CA . LEU A 1 192 ? 40.174 18.133 5.929 1.00 25.12 ? 887 LEU A CA 1 \nATOM 1336 C C . LEU A 1 192 ? 39.869 18.161 4.442 1.00 24.23 ? 887 LEU A C 1 \nATOM 1337 O O . LEU A 1 192 ? 40.727 18.444 3.625 1.00 27.68 ? 887 LEU A O 1 \nATOM 1338 C CB . LEU A 1 192 ? 40.654 16.737 6.329 1.00 28.56 ? 887 LEU A CB 1 \nATOM 1339 C CG . LEU A 1 192 ? 41.139 16.549 7.779 1.00 27.97 ? 887 LEU A CG 1 \nATOM 1340 C CD1 . LEU A 1 192 ? 41.627 15.120 7.975 1.00 32.04 ? 887 LEU A CD1 1 \nATOM 1341 C CD2 . LEU A 1 192 ? 42.214 17.536 8.125 1.00 30.20 ? 887 LEU A CD2 1 \nATOM 1342 N N . HIS A 1 193 ? 38.635 17.852 4.086 1.00 23.03 ? 888 HIS A N 1 \nATOM 1343 C CA . HIS A 1 193 ? 38.349 17.617 2.655 1.00 23.52 ? 888 HIS A CA 1 \nATOM 1344 C C . HIS A 1 193 ? 37.053 18.261 2.171 1.00 25.75 ? 888 HIS A C 1 \nATOM 1345 O O . HIS A 1 193 ? 36.588 17.995 1.059 1.00 24.80 ? 888 HIS A O 1 \nATOM 1346 C CB . HIS A 1 193 ? 38.344 16.103 2.359 1.00 23.15 ? 888 HIS A CB 1 \nATOM 1347 C CG . HIS A 1 193 ? 39.682 15.458 2.512 1.00 25.48 ? 888 HIS A CG 1 \nATOM 1348 N ND1 . HIS A 1 193 ? 40.733 15.732 1.672 1.00 29.06 ? 888 HIS A ND1 1 \nATOM 1349 C CD2 . HIS A 1 193 ? 40.126 14.543 3.402 1.00 24.80 ? 888 HIS A CD2 1 \nATOM 1350 C CE1 . HIS A 1 193 ? 41.786 15.027 2.051 1.00 28.65 ? 888 HIS A CE1 1 \nATOM 1351 N NE2 . HIS A 1 193 ? 41.445 14.305 3.107 1.00 26.99 ? 888 HIS A NE2 1 \nATOM 1352 N N . ARG A 1 194 ? 36.479 19.138 2.991 1.00 25.42 ? 889 ARG A N 1 \nATOM 1353 C CA . ARG A 1 194 ? 35.206 19.803 2.656 1.00 25.46 ? 889 ARG A CA 1 \nATOM 1354 C C . ARG A 1 194 ? 34.097 18.830 2.227 1.00 24.52 ? 889 ARG A C 1 \nATOM 1355 O O . ARG A 1 194 ? 33.322 19.119 1.309 1.00 26.39 ? 889 ARG A O 1 \nATOM 1356 C CB . ARG A 1 194 ? 35.412 20.884 1.577 1.00 26.29 ? 889 ARG A CB 1 \nATOM 1357 C CG . ARG A 1 194 ? 36.550 21.852 1.879 1.00 29.12 ? 889 ARG A CG 1 \nATOM 1358 C CD . ARG A 1 194 ? 36.442 23.087 1.007 1.00 34.06 ? 889 ARG A CD 1 \nATOM 1359 N NE . ARG A 1 194 ? 37.491 24.040 1.352 1.00 40.27 ? 889 ARG A NE 1 \nATOM 1360 C CZ . ARG A 1 194 ? 38.647 24.159 0.709 1.00 44.88 ? 889 ARG A CZ 1 \nATOM 1361 N NH1 . ARG A 1 194 ? 38.918 23.398 -0.351 1.00 43.57 ? 889 ARG A NH1 1 \nATOM 1362 N NH2 . ARG A 1 194 ? 39.537 25.059 1.116 1.00 50.44 ? 889 ARG A NH2 1 \nATOM 1363 N N . ILE A 1 195 ? 34.083 17.661 2.862 1.00 23.98 ? 890 ILE A N 1 \nATOM 1364 C CA . ILE A 1 195 ? 33.062 16.655 2.662 1.00 25.00 ? 890 ILE A CA 1 \nATOM 1365 C C . ILE A 1 195 ? 31.926 16.899 3.651 1.00 23.28 ? 890 ILE A C 1 \nATOM 1366 O O . ILE A 1 195 ? 32.151 16.891 4.881 1.00 21.38 ? 890 ILE A O 1 \nATOM 1367 C CB . ILE A 1 195 ? 33.616 15.226 2.883 1.00 25.42 ? 890 ILE A CB 1 \nATOM 1368 C CG1 . ILE A 1 195 ? 34.727 14.903 1.875 1.00 26.63 ? 890 ILE A CG1 1 \nATOM 1369 C CG2 . ILE A 1 195 ? 32.479 14.198 2.815 1.00 28.04 ? 890 ILE A CG2 1 \nATOM 1370 C CD1 . ILE A 1 195 ? 35.513 13.645 2.213 1.00 33.71 ? 890 ILE A CD1 1 \nATOM 1371 N N . TYR A 1 196 ? 30.719 17.107 3.120 1.00 22.22 ? 891 TYR A N 1 \nATOM 1372 C CA . TYR A 1 196 ? 29.537 17.334 3.962 1.00 24.26 ? 891 TYR A CA 1 \nATOM 1373 C C . TYR A 1 196 ? 28.491 16.330 3.560 1.00 23.03 ? 891 TYR A C 1 \nATOM 1374 O O . TYR A 1 196 ? 28.127 16.219 2.376 1.00 25.78 ? 891 TYR A O 1 \nATOM 1375 C CB . TYR A 1 196 ? 28.984 18.747 3.786 1.00 22.51 ? 891 TYR A CB 1 \nATOM 1376 C CG . TYR A 1 196 ? 29.896 19.841 4.275 1.00 23.06 ? 891 TYR A CG 1 \nATOM 1377 C CD1 . TYR A 1 196 ? 29.824 20.314 5.586 1.00 27.59 ? 891 TYR A CD1 1 \nATOM 1378 C CD2 . TYR A 1 196 ? 30.822 20.419 3.418 1.00 28.17 ? 891 TYR A CD2 1 \nATOM 1379 C CE1 . TYR A 1 196 ? 30.680 21.337 6.021 1.00 31.56 ? 891 TYR A CE1 1 \nATOM 1380 C CE2 . TYR A 1 196 ? 31.690 21.437 3.847 1.00 29.48 ? 891 TYR A CE2 1 \nATOM 1381 C CZ . TYR A 1 196 ? 31.605 21.884 5.149 1.00 35.39 ? 891 TYR A CZ 1 \nATOM 1382 O OH . TYR A 1 196 ? 32.447 22.892 5.549 1.00 34.54 ? 891 TYR A OH 1 \nATOM 1383 N N . THR A 1 197 ? 28.026 15.579 4.547 1.00 23.36 ? 892 THR A N 1 \nATOM 1384 C CA . THR A 1 197 ? 26.991 14.582 4.357 1.00 22.13 ? 892 THR A CA 1 \nATOM 1385 C C . THR A 1 197 ? 25.984 14.638 5.519 1.00 23.52 ? 892 THR A C 1 \nATOM 1386 O O . THR A 1 197 ? 26.145 15.416 6.456 1.00 23.18 ? 892 THR A O 1 \nATOM 1387 C CB . THR A 1 197 ? 27.595 13.140 4.289 1.00 23.36 ? 892 THR A CB 1 \nATOM 1388 O OG1 . THR A 1 197 ? 28.198 12.820 5.554 1.00 27.28 ? 892 THR A OG1 1 \nATOM 1389 C CG2 . THR A 1 197 ? 28.668 13.010 3.189 1.00 24.48 ? 892 THR A CG2 1 \nATOM 1390 N N . HIS A 1 198 ? 24.977 13.781 5.488 1.00 22.08 ? 893 HIS A N 1 \nATOM 1391 C CA . HIS A 1 198 ? 24.043 13.716 6.640 1.00 23.15 ? 893 HIS A CA 1 \nATOM 1392 C C . HIS A 1 198 ? 24.801 13.168 7.849 1.00 21.77 ? 893 HIS A C 1 \nATOM 1393 O O . HIS A 1 198 ? 24.500 13.493 8.996 1.00 19.97 ? 893 HIS A O 1 \nATOM 1394 C CB . HIS A 1 198 ? 22.805 12.881 6.314 1.00 27.35 ? 893 HIS A CB 1 \nATOM 1395 C CG . HIS A 1 198 ? 22.013 13.456 5.177 1.00 25.85 ? 893 HIS A CG 1 \nATOM 1396 N ND1 . HIS A 1 198 ? 21.427 14.696 5.257 1.00 31.12 ? 893 HIS A ND1 1 \nATOM 1397 C CD2 . HIS A 1 198 ? 21.825 13.026 3.906 1.00 36.64 ? 893 HIS A CD2 1 \nATOM 1398 C CE1 . HIS A 1 198 ? 20.858 14.984 4.097 1.00 33.22 ? 893 HIS A CE1 1 \nATOM 1399 N NE2 . HIS A 1 198 ? 21.084 13.987 3.262 1.00 31.29 ? 893 HIS A NE2 1 \nATOM 1400 N N . GLN A 1 199 ? 25.832 12.372 7.576 1.00 21.77 ? 894 GLN A N 1 \nATOM 1401 C CA . GLN A 1 199 ? 26.729 11.871 8.650 1.00 20.77 ? 894 GLN A CA 1 \nATOM 1402 C C . GLN A 1 199 ? 27.679 12.909 9.277 1.00 17.73 ? 894 GLN A C 1 \nATOM 1403 O O . GLN A 1 199 ? 27.985 12.820 10.465 1.00 19.63 ? 894 GLN A O 1 \nATOM 1404 C CB . GLN A 1 199 ? 27.466 10.587 8.230 1.00 23.65 ? 894 GLN A CB 1 \nATOM 1405 C CG . GLN A 1 199 ? 26.493 9.420 7.931 1.00 22.40 ? 894 GLN A CG 1 \nATOM 1406 C CD . GLN A 1 199 ? 25.555 9.148 9.103 1.00 27.81 ? 894 GLN A CD 1 \nATOM 1407 O OE1 . GLN A 1 199 ? 24.369 9.478 9.035 1.00 26.17 ? 894 GLN A OE1 1 \nATOM 1408 N NE2 . GLN A 1 199 ? 26.085 8.577 10.188 1.00 26.01 ? 894 GLN A NE2 1 \nATOM 1409 N N . SER A 1 200 ? 28.092 13.908 8.492 1.00 20.04 ? 895 SER A N 1 \nATOM 1410 C CA . SER A 1 200 ? 28.833 15.037 9.068 1.00 19.51 ? 895 SER A CA 1 \nATOM 1411 C C . SER A 1 200 ? 27.862 15.903 9.876 1.00 20.74 ? 895 SER A C 1 \nATOM 1412 O O . SER A 1 200 ? 28.266 16.454 10.909 1.00 21.76 ? 895 SER A O 1 \nATOM 1413 C CB . SER A 1 200 ? 29.625 15.843 8.033 1.00 23.40 ? 895 SER A CB 1 \nATOM 1414 O OG . SER A 1 200 ? 28.843 16.467 7.052 1.00 21.93 ? 895 SER A OG 1 \nATOM 1415 N N . ASP A 1 201 ? 26.585 15.956 9.455 1.00 20.11 ? 896 ASP A N 1 \nATOM 1416 C CA . ASP A 1 201 ? 25.563 16.637 10.266 1.00 19.26 ? 896 ASP A CA 1 \nATOM 1417 C C . ASP A 1 201 ? 25.351 15.922 11.606 1.00 16.09 ? 896 ASP A C 1 \nATOM 1418 O O . ASP A 1 201 ? 25.142 16.588 12.613 1.00 18.95 ? 896 ASP A O 1 \nATOM 1419 C CB . ASP A 1 201 ? 24.214 16.706 9.554 1.00 19.34 ? 896 ASP A CB 1 \nATOM 1420 C CG . ASP A 1 201 ? 24.108 17.868 8.555 1.00 20.51 ? 896 ASP A CG 1 \nATOM 1421 O OD1 . ASP A 1 201 ? 23.127 17.852 7.788 1.00 24.63 ? 896 ASP A OD1 1 \nATOM 1422 O OD2 . ASP A 1 201 ? 24.931 18.786 8.544 1.00 22.89 ? 896 ASP A OD2 1 \nATOM 1423 N N . VAL A 1 202 ? 25.471 14.585 11.623 1.00 17.44 ? 897 VAL A N 1 \nATOM 1424 C CA . VAL A 1 202 ? 25.415 13.822 12.883 1.00 16.82 ? 897 VAL A CA 1 \nATOM 1425 C C . VAL A 1 202 ? 26.549 14.253 13.860 1.00 18.33 ? 897 VAL A C 1 \nATOM 1426 O O . VAL A 1 202 ? 26.318 14.384 15.071 1.00 18.42 ? 897 VAL A O 1 \nATOM 1427 C CB . VAL A 1 202 ? 25.419 12.281 12.636 1.00 18.14 ? 897 VAL A CB 1 \nATOM 1428 C CG1 . VAL A 1 202 ? 25.571 11.540 13.959 1.00 19.08 ? 897 VAL A CG1 1 \nATOM 1429 C CG2 . VAL A 1 202 ? 24.121 11.852 11.982 1.00 20.79 ? 897 VAL A CG2 1 \nATOM 1430 N N . TRP A 1 203 ? 27.757 14.480 13.338 1.00 19.46 ? 898 TRP A N 1 \nATOM 1431 C CA . TRP A 1 203 ? 28.848 14.986 14.179 1.00 20.62 ? 898 TRP A CA 1 \nATOM 1432 C C . TRP A 1 203 ? 28.438 16.318 14.840 1.00 18.30 ? 898 TRP A C 1 \nATOM 1433 O O . TRP A 1 203 ? 28.586 16.485 16.062 1.00 18.89 ? 898 TRP A O 1 \nATOM 1434 C CB . TRP A 1 203 ? 30.142 15.151 13.356 1.00 17.81 ? 898 TRP A CB 1 \nATOM 1435 C CG . TRP A 1 203 ? 31.348 15.660 14.123 1.00 18.33 ? 898 TRP A CG 1 \nATOM 1436 C CD1 . TRP A 1 203 ? 31.453 16.846 14.778 1.00 19.98 ? 898 TRP A CD1 1 \nATOM 1437 C CD2 . TRP A 1 203 ? 32.615 15.009 14.252 1.00 22.26 ? 898 TRP A CD2 1 \nATOM 1438 N NE1 . TRP A 1 203 ? 32.710 16.978 15.330 1.00 22.20 ? 898 TRP A NE1 1 \nATOM 1439 C CE2 . TRP A 1 203 ? 33.435 15.854 15.025 1.00 20.72 ? 898 TRP A CE2 1 \nATOM 1440 C CE3 . TRP A 1 203 ? 33.147 13.790 13.777 1.00 20.10 ? 898 TRP A CE3 1 \nATOM 1441 C CZ2 . TRP A 1 203 ? 34.754 15.523 15.350 1.00 21.80 ? 898 TRP A CZ2 1 \nATOM 1442 C CZ3 . TRP A 1 203 ? 34.464 13.462 14.111 1.00 24.49 ? 898 TRP A CZ3 1 \nATOM 1443 C CH2 . TRP A 1 203 ? 35.247 14.331 14.888 1.00 28.84 ? 898 TRP A CH2 1 \nATOM 1444 N N . SER A 1 204 ? 27.930 17.250 14.020 1.00 19.17 ? 899 SER A N 1 \nATOM 1445 C CA . SER A 1 204 ? 27.537 18.557 14.524 1.00 15.78 ? 899 SER A CA 1 \nATOM 1446 C C . SER A 1 204 ? 26.394 18.440 15.529 1.00 20.69 ? 899 SER A C 1 \nATOM 1447 O O . SER A 1 204 ? 26.341 19.208 16.496 1.00 20.52 ? 899 SER A O 1 \nATOM 1448 C CB . SER A 1 204 ? 27.142 19.467 13.363 1.00 20.41 ? 899 SER A CB 1 \nATOM 1449 O OG . SER A 1 204 ? 28.222 19.588 12.452 1.00 22.46 ? 899 SER A OG 1 \nATOM 1450 N N . TYR A 1 205 ? 25.497 17.486 15.282 1.00 17.55 ? 900 TYR A N 1 \nATOM 1451 C CA . TYR A 1 205 ? 24.443 17.148 16.231 1.00 19.79 ? 900 TYR A CA 1 \nATOM 1452 C C . TYR A 1 205 ? 25.024 16.774 17.598 1.00 19.17 ? 900 TYR A C 1 \nATOM 1453 O O . TYR A 1 205 ? 24.559 17.246 18.654 1.00 19.38 ? 900 TYR A O 1 \nATOM 1454 C CB . TYR A 1 205 ? 23.553 16.009 15.699 1.00 19.51 ? 900 TYR A CB 1 \nATOM 1455 C CG . TYR A 1 205 ? 22.467 15.546 16.677 1.00 17.99 ? 900 TYR A CG 1 \nATOM 1456 C CD1 . TYR A 1 205 ? 22.699 14.486 17.556 1.00 19.76 ? 900 TYR A CD1 1 \nATOM 1457 C CD2 . TYR A 1 205 ? 21.228 16.170 16.719 1.00 18.82 ? 900 TYR A CD2 1 \nATOM 1458 C CE1 . TYR A 1 205 ? 21.737 14.048 18.457 1.00 21.05 ? 900 TYR A CE1 1 \nATOM 1459 C CE2 . TYR A 1 205 ? 20.216 15.739 17.633 1.00 20.66 ? 900 TYR A CE2 1 \nATOM 1460 C CZ . TYR A 1 205 ? 20.489 14.678 18.491 1.00 18.68 ? 900 TYR A CZ 1 \nATOM 1461 O OH . TYR A 1 205 ? 19.535 14.235 19.390 1.00 22.06 ? 900 TYR A OH 1 \nATOM 1462 N N . GLY A 1 206 ? 26.034 15.907 17.576 1.00 18.14 ? 901 GLY A N 1 \nATOM 1463 C CA . GLY A 1 206 ? 26.789 15.562 18.807 1.00 19.64 ? 901 GLY A CA 1 \nATOM 1464 C C . GLY A 1 206 ? 27.289 16.783 19.557 1.00 17.75 ? 901 GLY A C 1 \nATOM 1465 O O . GLY A 1 206 ? 27.126 16.877 20.782 1.00 20.44 ? 901 GLY A O 1 \nATOM 1466 N N . VAL A 1 207 ? 27.904 17.722 18.825 1.00 19.78 ? 902 VAL A N 1 \nATOM 1467 C CA . VAL A 1 207 ? 28.393 18.959 19.445 1.00 19.87 ? 902 VAL A CA 1 \nATOM 1468 C C . VAL A 1 207 ? 27.234 19.804 20.011 1.00 20.26 ? 902 VAL A C 1 \nATOM 1469 O O . VAL A 1 207 ? 27.330 20.340 21.128 1.00 20.32 ? 902 VAL A O 1 \nATOM 1470 C CB . VAL A 1 207 ? 29.289 19.790 18.477 1.00 19.17 ? 902 VAL A CB 1 \nATOM 1471 C CG1 . VAL A 1 207 ? 29.822 21.042 19.216 1.00 21.70 ? 902 VAL A CG1 1 \nATOM 1472 C CG2 . VAL A 1 207 ? 30.471 18.965 17.970 1.00 19.85 ? 902 VAL A CG2 1 \nATOM 1473 N N . THR A 1 208 ? 26.135 19.889 19.253 1.00 18.85 ? 903 THR A N 1 \nATOM 1474 C CA . THR A 1 208 ? 24.918 20.569 19.714 1.00 18.68 ? 903 THR A CA 1 \nATOM 1475 C C . THR A 1 208 ? 24.381 19.984 21.014 1.00 18.36 ? 903 THR A C 1 \nATOM 1476 O O . THR A 1 208 ? 24.095 20.735 21.954 1.00 21.20 ? 903 THR A O 1 \nATOM 1477 C CB . THR A 1 208 ? 23.855 20.542 18.610 1.00 19.94 ? 903 THR A CB 1 \nATOM 1478 O OG1 . THR A 1 208 ? 24.402 21.156 17.437 1.00 18.87 ? 903 THR A OG1 1 \nATOM 1479 C CG2 . THR A 1 208 ? 22.583 21.314 19.025 1.00 20.53 ? 903 THR A CG2 1 \nATOM 1480 N N . VAL A 1 209 ? 24.286 18.648 21.091 1.00 18.10 ? 904 VAL A N 1 \nATOM 1481 C CA . VAL A 1 209 ? 23.832 18.009 22.324 1.00 19.16 ? 904 VAL A CA 1 \nATOM 1482 C C . VAL A 1 209 ? 24.775 18.337 23.484 1.00 20.41 ? 904 VAL A C 1 \nATOM 1483 O O . VAL A 1 209 ? 24.315 18.619 24.603 1.00 21.83 ? 904 VAL A O 1 \nATOM 1484 C CB . VAL A 1 209 ? 23.640 16.488 22.122 1.00 22.39 ? 904 VAL A CB 1 \nATOM 1485 C CG1 . VAL A 1 209 ? 23.435 15.757 23.462 1.00 23.76 ? 904 VAL A CG1 1 \nATOM 1486 C CG2 . VAL A 1 209 ? 22.455 16.224 21.153 1.00 23.23 ? 904 VAL A CG2 1 \nATOM 1487 N N . TRP A 1 210 ? 26.076 18.312 23.214 1.00 20.80 ? 905 TRP A N 1 \nATOM 1488 C CA . TRP A 1 210 ? 27.085 18.693 24.209 1.00 21.29 ? 905 TRP A CA 1 \nATOM 1489 C C . TRP A 1 210 ? 26.852 20.128 24.697 1.00 19.94 ? 905 TRP A C 1 \nATOM 1490 O O . TRP A 1 210 ? 26.893 20.392 25.913 1.00 22.20 ? 905 TRP A O 1 \nATOM 1491 C CB . TRP A 1 210 ? 28.489 18.498 23.636 1.00 21.70 ? 905 TRP A CB 1 \nATOM 1492 C CG . TRP A 1 210 ? 29.579 18.749 24.619 1.00 21.36 ? 905 TRP A CG 1 \nATOM 1493 C CD1 . TRP A 1 210 ? 30.159 17.829 25.438 1.00 22.65 ? 905 TRP A CD1 1 \nATOM 1494 C CD2 . TRP A 1 210 ? 30.202 20.015 24.924 1.00 22.58 ? 905 TRP A CD2 1 \nATOM 1495 N NE1 . TRP A 1 210 ? 31.133 18.429 26.214 1.00 26.00 ? 905 TRP A NE1 1 \nATOM 1496 C CE2 . TRP A 1 210 ? 31.171 19.769 25.926 1.00 26.10 ? 905 TRP A CE2 1 \nATOM 1497 C CE3 . TRP A 1 210 ? 30.043 21.325 24.437 1.00 24.96 ? 905 TRP A CE3 1 \nATOM 1498 C CZ2 . TRP A 1 210 ? 31.971 20.782 26.458 1.00 27.63 ? 905 TRP A CZ2 1 \nATOM 1499 C CZ3 . TRP A 1 210 ? 30.848 22.344 24.974 1.00 26.68 ? 905 TRP A CZ3 1 \nATOM 1500 C CH2 . TRP A 1 210 ? 31.799 22.061 25.963 1.00 27.16 ? 905 TRP A CH2 1 \nATOM 1501 N N . GLU A 1 211 ? 26.558 21.042 23.773 1.00 20.13 ? 906 GLU A N 1 \nATOM 1502 C CA . GLU A 1 211 ? 26.258 22.421 24.170 1.00 21.45 ? 906 GLU A CA 1 \nATOM 1503 C C . GLU A 1 211 ? 25.066 22.487 25.109 1.00 24.10 ? 906 GLU A C 1 \nATOM 1504 O O . GLU A 1 211 ? 25.099 23.258 26.076 1.00 23.99 ? 906 GLU A O 1 \nATOM 1505 C CB . GLU A 1 211 ? 25.967 23.276 22.959 1.00 22.79 ? 906 GLU A CB 1 \nATOM 1506 C CG . GLU A 1 211 ? 27.165 23.617 22.115 1.00 23.57 ? 906 GLU A CG 1 \nATOM 1507 C CD . GLU A 1 211 ? 26.729 24.485 20.960 1.00 26.10 ? 906 GLU A CD 1 \nATOM 1508 O OE1 . GLU A 1 211 ? 26.801 25.725 21.084 1.00 25.38 ? 906 GLU A OE1 1 \nATOM 1509 O OE2 . GLU A 1 211 ? 26.216 23.940 19.961 1.00 23.11 ? 906 GLU A OE2 1 \nATOM 1510 N N . LEU A 1 212 ? 24.018 21.710 24.818 1.00 21.97 ? 907 LEU A N 1 \nATOM 1511 C CA . LEU A 1 212 ? 22.813 21.719 25.649 1.00 23.39 ? 907 LEU A CA 1 \nATOM 1512 C C . LEU A 1 212 ? 23.111 21.153 27.038 1.00 21.65 ? 907 LEU A C 1 \nATOM 1513 O O . LEU A 1 212 ? 22.720 21.748 28.042 1.00 24.72 ? 907 LEU A O 1 \nATOM 1514 C CB . LEU A 1 212 ? 21.669 20.928 24.996 1.00 23.11 ? 907 LEU A CB 1 \nATOM 1515 C CG . LEU A 1 212 ? 21.216 21.379 23.608 1.00 24.21 ? 907 LEU A CG 1 \nATOM 1516 C CD1 . LEU A 1 212 ? 19.975 20.551 23.180 1.00 26.25 ? 907 LEU A CD1 1 \nATOM 1517 C CD2 . LEU A 1 212 ? 20.918 22.868 23.645 1.00 25.67 ? 907 LEU A CD2 1 \nATOM 1518 N N . MET A 1 213 ? 23.831 20.028 27.080 1.00 23.09 ? 908 MET A N 1 \nATOM 1519 C CA . MET A 1 213 ? 24.079 19.317 28.340 1.00 22.52 ? 908 MET A CA 1 \nATOM 1520 C C . MET A 1 213 ? 25.036 20.051 29.259 1.00 23.13 ? 908 MET A C 1 \nATOM 1521 O O . MET A 1 213 ? 25.083 19.758 30.467 1.00 25.68 ? 908 MET A O 1 \nATOM 1522 C CB . MET A 1 213 ? 24.629 17.919 28.045 1.00 25.00 ? 908 MET A CB 1 \nATOM 1523 C CG . MET A 1 213 ? 23.666 17.070 27.244 1.00 26.10 ? 908 MET A CG 1 \nATOM 1524 S SD . MET A 1 213 ? 22.130 16.729 28.124 1.00 30.54 ? 908 MET A SD 1 \nATOM 1525 C CE . MET A 1 213 ? 21.247 15.794 26.858 1.00 33.52 ? 908 MET A CE 1 \nATOM 1526 N N . THR A 1 214 ? 25.819 20.975 28.698 1.00 25.91 ? 909 THR A N 1 \nATOM 1527 C CA . THR A 1 214 ? 26.714 21.818 29.492 1.00 26.61 ? 909 THR A CA 1 \nATOM 1528 C C . THR A 1 214 ? 26.103 23.192 29.766 1.00 29.52 ? 909 THR A C 1 \nATOM 1529 O O . THR A 1 214 ? 26.777 24.093 30.280 1.00 30.58 ? 909 THR A O 1 \nATOM 1530 C CB . THR A 1 214 ? 28.075 22.035 28.813 1.00 28.01 ? 909 THR A CB 1 \nATOM 1531 O OG1 . THR A 1 214 ? 27.874 22.686 27.553 1.00 25.72 ? 909 THR A OG1 1 \nATOM 1532 C CG2 . THR A 1 214 ? 28.808 20.692 28.618 1.00 26.85 ? 909 THR A CG2 1 \nATOM 1533 N N . PHE A 1 215 ? 24.829 23.340 29.419 1.00 27.61 ? 910 PHE A N 1 \nATOM 1534 C CA . PHE A 1 215 ? 24.104 24.616 29.565 1.00 26.99 ? 910 PHE A CA 1 \nATOM 1535 C C . PHE A 1 215 ? 24.793 25.758 28.839 1.00 28.00 ? 910 PHE A C 1 \nATOM 1536 O O . PHE A 1 215 ? 24.843 26.902 29.315 1.00 29.21 ? 910 PHE A O 1 \nATOM 1537 C CB . PHE A 1 215 ? 23.840 24.927 31.040 1.00 28.81 ? 910 PHE A CB 1 \nATOM 1538 C CG . PHE A 1 215 ? 23.095 23.853 31.725 1.00 28.89 ? 910 PHE A CG 1 \nATOM 1539 C CD1 . PHE A 1 215 ? 21.714 23.755 31.576 1.00 29.32 ? 910 PHE A CD1 1 \nATOM 1540 C CD2 . PHE A 1 215 ? 23.762 22.887 32.468 1.00 30.83 ? 910 PHE A CD2 1 \nATOM 1541 C CE1 . PHE A 1 215 ? 21.002 22.737 32.191 1.00 32.13 ? 910 PHE A CE1 1 \nATOM 1542 C CE2 . PHE A 1 215 ? 23.054 21.859 33.089 1.00 34.53 ? 910 PHE A CE2 1 \nATOM 1543 C CZ . PHE A 1 215 ? 21.668 21.788 32.949 1.00 33.22 ? 910 PHE A CZ 1 \nATOM 1544 N N . GLY A 1 216 ? 25.361 25.423 27.685 1.00 27.04 ? 911 GLY A N 1 \nATOM 1545 C CA . GLY A 1 216 ? 25.880 26.436 26.792 1.00 27.63 ? 911 GLY A CA 1 \nATOM 1546 C C . GLY A 1 216 ? 27.350 26.743 26.898 1.00 26.90 ? 911 GLY A C 1 \nATOM 1547 O O . GLY A 1 216 ? 27.780 27.841 26.557 1.00 28.05 ? 911 GLY A O 1 \nATOM 1548 N N . SER A 1 217 ? 28.144 25.769 27.317 1.00 25.29 ? 912 SER A N 1 \nATOM 1549 C CA . SER A 1 217 ? 29.599 25.950 27.270 1.00 28.05 ? 912 SER A CA 1 \nATOM 1550 C C . SER A 1 217 ? 30.087 26.067 25.820 1.00 28.02 ? 912 SER A C 1 \nATOM 1551 O O . SER A 1 217 ? 29.445 25.568 24.887 1.00 27.89 ? 912 SER A O 1 \nATOM 1552 C CB . SER A 1 217 ? 30.316 24.808 27.996 1.00 30.86 ? 912 SER A CB 1 \nATOM 1553 O OG . SER A 1 217 ? 30.012 24.836 29.384 1.00 32.10 ? 912 SER A OG 1 \nATOM 1554 N N . LYS A 1 218 ? 31.221 26.739 25.640 1.00 31.87 ? 913 LYS A N 1 \nATOM 1555 C CA . LYS A 1 218 ? 31.840 26.853 24.324 1.00 30.44 ? 913 LYS A CA 1 \nATOM 1556 C C . LYS A 1 218 ? 32.726 25.635 24.099 1.00 30.15 ? 913 LYS A C 1 \nATOM 1557 O O . LYS A 1 218 ? 33.561 25.322 24.957 1.00 31.95 ? 913 LYS A O 1 \nATOM 1558 C CB . LYS A 1 218 ? 32.678 28.127 24.261 1.00 33.86 ? 913 LYS A CB 1 \nATOM 1559 C CG . LYS A 1 218 ? 31.850 29.390 24.443 1.00 37.22 ? 913 LYS A CG 1 \nATOM 1560 C CD . LYS A 1 218 ? 32.709 30.561 24.873 1.00 47.03 ? 913 LYS A CD 1 \nATOM 1561 C CE . LYS A 1 218 ? 33.432 31.187 23.701 1.00 52.15 ? 913 LYS A CE 1 \nATOM 1562 N NZ . LYS A 1 218 ? 32.506 31.976 22.843 1.00 62.51 ? 913 LYS A NZ 1 \nATOM 1563 N N . PRO A 1 219 ? 32.540 24.932 22.957 1.00 29.91 ? 914 PRO A N 1 \nATOM 1564 C CA . PRO A 1 219 ? 33.326 23.735 22.698 1.00 29.46 ? 914 PRO A CA 1 \nATOM 1565 C C . PRO A 1 219 ? 34.805 24.070 22.493 1.00 30.16 ? 914 PRO A C 1 \nATOM 1566 O O . PRO A 1 219 ? 35.120 25.034 21.789 1.00 32.58 ? 914 PRO A O 1 \nATOM 1567 C CB . PRO A 1 219 ? 32.701 23.145 21.415 1.00 28.86 ? 914 PRO A CB 1 \nATOM 1568 C CG . PRO A 1 219 ? 32.010 24.265 20.737 1.00 27.77 ? 914 PRO A CG 1 \nATOM 1569 C CD . PRO A 1 219 ? 31.661 25.296 21.828 1.00 29.82 ? 914 PRO A CD 1 \nATOM 1570 N N . TYR A 1 220 ? 35.680 23.277 23.111 1.00 31.20 ? 915 TYR A N 1 \nATOM 1571 C CA . TYR A 1 220 ? 37.139 23.426 23.013 1.00 34.08 ? 915 TYR A CA 1 \nATOM 1572 C C . TYR A 1 220 ? 37.546 24.852 23.358 1.00 37.65 ? 915 TYR A C 1 \nATOM 1573 O O . TYR A 1 220 ? 38.325 25.470 22.625 1.00 41.25 ? 915 TYR A O 1 \nATOM 1574 C CB . TYR A 1 220 ? 37.664 23.080 21.605 1.00 32.27 ? 915 TYR A CB 1 \nATOM 1575 C CG . TYR A 1 220 ? 37.062 21.855 20.975 1.00 32.24 ? 915 TYR A CG 1 \nATOM 1576 C CD1 . TYR A 1 220 ? 37.496 20.568 21.313 1.00 32.21 ? 915 TYR A CD1 1 \nATOM 1577 C CD2 . TYR A 1 220 ? 36.074 21.988 20.015 1.00 29.69 ? 915 TYR A CD2 1 \nATOM 1578 C CE1 . TYR A 1 220 ? 36.922 19.434 20.704 1.00 31.99 ? 915 TYR A CE1 1 \nATOM 1579 C CE2 . TYR A 1 220 ? 35.506 20.883 19.403 1.00 31.02 ? 915 TYR A CE2 1 \nATOM 1580 C CZ . TYR A 1 220 ? 35.929 19.616 19.749 1.00 29.64 ? 915 TYR A CZ 1 \nATOM 1581 O OH . TYR A 1 220 ? 35.343 18.557 19.117 1.00 30.72 ? 915 TYR A OH 1 \nATOM 1582 N N . ASP A 1 221 ? 37.000 25.371 24.456 1.00 39.65 ? 916 ASP A N 1 \nATOM 1583 C CA . ASP A 1 221 ? 37.195 26.773 24.843 1.00 44.35 ? 916 ASP A CA 1 \nATOM 1584 C C . ASP A 1 221 ? 38.673 27.031 25.116 1.00 48.28 ? 916 ASP A C 1 \nATOM 1585 O O . ASP A 1 221 ? 39.327 26.256 25.814 1.00 51.55 ? 916 ASP A O 1 \nATOM 1586 C CB . ASP A 1 221 ? 36.341 27.112 26.076 1.00 46.22 ? 916 ASP A CB 1 \nATOM 1587 C CG . ASP A 1 221 ? 36.306 28.613 26.399 1.00 50.45 ? 916 ASP A CG 1 \nATOM 1588 O OD1 . ASP A 1 221 ? 36.055 28.950 27.571 1.00 59.46 ? 916 ASP A OD1 1 \nATOM 1589 O OD2 . ASP A 1 221 ? 36.512 29.454 25.498 1.00 54.51 ? 916 ASP A OD2 1 \nATOM 1590 N N . GLY A 1 222 ? 39.194 28.105 24.528 1.00 51.38 ? 917 GLY A N 1 \nATOM 1591 C CA . GLY A 1 222 ? 40.596 28.488 24.693 1.00 55.04 ? 917 GLY A CA 1 \nATOM 1592 C C . GLY A 1 222 ? 41.533 27.859 23.676 1.00 55.10 ? 917 GLY A C 1 \nATOM 1593 O O . GLY A 1 222 ? 42.707 28.225 23.612 1.00 57.77 ? 917 GLY A O 1 \nATOM 1594 N N . ILE A 1 223 ? 41.018 26.920 22.879 1.00 52.71 ? 918 ILE A N 1 \nATOM 1595 C CA . ILE A 1 223 ? 41.831 26.195 21.907 1.00 50.41 ? 918 ILE A CA 1 \nATOM 1596 C C . ILE A 1 223 ? 41.637 26.793 20.514 1.00 48.95 ? 918 ILE A C 1 \nATOM 1597 O O . ILE A 1 223 ? 40.506 26.880 20.039 1.00 46.36 ? 918 ILE A O 1 \nATOM 1598 C CB . ILE A 1 223 ? 41.484 24.684 21.877 1.00 51.59 ? 918 ILE A CB 1 \nATOM 1599 C CG1 . ILE A 1 223 ? 41.604 24.074 23.280 1.00 52.08 ? 918 ILE A CG1 1 \nATOM 1600 C CG2 . ILE A 1 223 ? 42.370 23.955 20.866 1.00 48.11 ? 918 ILE A CG2 1 \nATOM 1601 C CD1 . ILE A 1 223 ? 41.012 22.680 23.416 1.00 54.25 ? 918 ILE A CD1 1 \nATOM 1602 N N . PRO A 1 224 ? 42.737 27.223 19.862 1.00 46.98 ? 919 PRO A N 1 \nATOM 1603 C CA . PRO A 1 224 ? 42.592 27.823 18.533 1.00 45.55 ? 919 PRO A CA 1 \nATOM 1604 C C . PRO A 1 224 ? 42.003 26.856 17.509 1.00 40.74 ? 919 PRO A C 1 \nATOM 1605 O O . PRO A 1 224 ? 42.251 25.649 17.574 1.00 40.03 ? 919 PRO A O 1 \nATOM 1606 C CB . PRO A 1 224 ? 44.027 28.207 18.138 1.00 48.10 ? 919 PRO A CB 1 \nATOM 1607 C CG . PRO A 1 224 ? 44.926 27.581 19.162 1.00 50.64 ? 919 PRO A CG 1 \nATOM 1608 C CD . PRO A 1 224 ? 44.106 27.355 20.389 1.00 50.96 ? 919 PRO A CD 1 \nATOM 1609 N N . ALA A 1 225 ? 41.240 27.410 16.573 1.00 39.19 ? 920 ALA A N 1 \nATOM 1610 C CA . ALA A 1 225 ? 40.576 26.635 15.525 1.00 38.01 ? 920 ALA A CA 1 \nATOM 1611 C C . ALA A 1 225 ? 41.572 25.856 14.671 1.00 37.72 ? 920 ALA A C 1 \nATOM 1612 O O . ALA A 1 225 ? 41.278 24.748 14.237 1.00 34.61 ? 920 ALA A O 1 \nATOM 1613 C CB . ALA A 1 225 ? 39.718 27.543 14.664 1.00 37.43 ? 920 ALA A CB 1 \nATOM 1614 N N . SER A 1 226 ? 42.756 26.435 14.453 1.00 39.56 ? 921 SER A N 1 \nATOM 1615 C CA . SER A 1 226 ? 43.816 25.811 13.651 1.00 41.09 ? 921 SER A CA 1 \nATOM 1616 C C . SER A 1 226 ? 44.374 24.514 14.248 1.00 39.51 ? 921 SER A C 1 \nATOM 1617 O O . SER A 1 226 ? 44.936 23.702 13.532 1.00 41.15 ? 921 SER A O 1 \nATOM 1618 C CB . SER A 1 226 ? 44.960 26.802 13.404 1.00 42.99 ? 921 SER A CB 1 \nATOM 1619 O OG . SER A 1 226 ? 45.530 27.232 14.632 1.00 45.45 ? 921 SER A OG 1 \nATOM 1620 N N . GLU A 1 227 ? 44.195 24.323 15.552 1.00 38.88 ? 922 GLU A N 1 \nATOM 1621 C CA . GLU A 1 227 ? 44.673 23.123 16.243 1.00 40.36 ? 922 GLU A CA 1 \nATOM 1622 C C . GLU A 1 227 ? 43.630 22.000 16.315 1.00 34.99 ? 922 GLU A C 1 \nATOM 1623 O O . GLU A 1 227 ? 43.934 20.898 16.765 1.00 37.57 ? 922 GLU A O 1 \nATOM 1624 C CB . GLU A 1 227 ? 45.129 23.475 17.664 1.00 40.19 ? 922 GLU A CB 1 \nATOM 1625 C CG . GLU A 1 227 ? 46.227 24.532 17.730 1.00 50.69 ? 922 GLU A CG 1 \nATOM 1626 C CD . GLU A 1 227 ? 47.630 23.963 17.630 1.00 62.51 ? 922 GLU A CD 1 \nATOM 1627 O OE1 . GLU A 1 227 ? 48.496 24.428 18.399 1.00 67.59 ? 922 GLU A OE1 1 \nATOM 1628 O OE2 . GLU A 1 227 ? 47.875 23.064 16.794 1.00 63.44 ? 922 GLU A OE2 1 \nATOM 1629 N N . ILE A 1 228 ? 42.415 22.261 15.847 1.00 34.04 ? 923 ILE A N 1 \nATOM 1630 C CA . ILE A 1 228 ? 41.309 21.317 16.080 1.00 32.86 ? 923 ILE A CA 1 \nATOM 1631 C C . ILE A 1 228 ? 41.478 20.002 15.327 1.00 31.89 ? 923 ILE A C 1 \nATOM 1632 O O . ILE A 1 228 ? 41.291 18.930 15.904 1.00 30.78 ? 923 ILE A O 1 \nATOM 1633 C CB . ILE A 1 228 ? 39.931 21.973 15.811 1.00 29.98 ? 923 ILE A CB 1 \nATOM 1634 C CG1 . ILE A 1 228 ? 39.656 23.090 16.828 1.00 33.29 ? 923 ILE A CG1 1 \nATOM 1635 C CG2 . ILE A 1 228 ? 38.775 20.935 15.782 1.00 33.63 ? 923 ILE A CG2 1 \nATOM 1636 C CD1 . ILE A 1 228 ? 39.543 22.643 18.288 1.00 33.19 ? 923 ILE A CD1 1 \nATOM 1637 N N . SER A 1 229 ? 41.861 20.073 14.052 1.00 33.61 ? 924 SER A N 1 \nATOM 1638 C CA . SER A 1 229 ? 42.058 18.848 13.279 1.00 32.89 ? 924 SER A CA 1 \nATOM 1639 C C . SER A 1 229 ? 43.096 17.932 13.935 1.00 32.48 ? 924 SER A C 1 \nATOM 1640 O O . SER A 1 229 ? 42.884 16.726 14.007 1.00 31.88 ? 924 SER A O 1 \nATOM 1641 C CB . SER A 1 229 ? 42.409 19.137 11.808 1.00 31.78 ? 924 SER A CB 1 \nATOM 1642 O OG . SER A 1 229 ? 43.701 19.724 11.710 1.00 36.27 ? 924 SER A OG 1 \nATOM 1643 N N . SER A 1 230 ? 44.212 18.491 14.419 1.00 36.41 ? 925 SER A N 1 \nATOM 1644 C CA . SER A 1 230 ? 45.240 17.668 15.063 1.00 36.88 ? 925 SER A CA 1 \nATOM 1645 C C . SER A 1 230 ? 44.765 17.028 16.370 1.00 35.83 ? 925 SER A C 1 \nATOM 1646 O O . SER A 1 230 ? 45.093 15.876 16.660 1.00 38.93 ? 925 SER A O 1 \nATOM 1647 C CB . SER A 1 230 ? 46.546 18.452 15.272 1.00 37.45 ? 925 SER A CB 1 \nATOM 1648 O OG . SER A 1 230 ? 46.424 19.424 16.302 1.00 46.67 ? 925 SER A OG 1 \nATOM 1649 N N . ILE A 1 231 ? 44.000 17.790 17.146 1.00 36.00 ? 926 ILE A N 1 \nATOM 1650 C CA . ILE A 1 231 ? 43.378 17.318 18.384 1.00 36.07 ? 926 ILE A CA 1 \nATOM 1651 C C . ILE A 1 231 ? 42.453 16.128 18.096 1.00 34.84 ? 926 ILE A C 1 \nATOM 1652 O O . ILE A 1 231 ? 42.522 15.091 18.764 1.00 34.71 ? 926 ILE A O 1 \nATOM 1653 C CB . ILE A 1 231 ? 42.632 18.503 19.078 1.00 37.39 ? 926 ILE A CB 1 \nATOM 1654 C CG1 . ILE A 1 231 ? 43.631 19.334 19.895 1.00 43.90 ? 926 ILE A CG1 1 \nATOM 1655 C CG2 . ILE A 1 231 ? 41.412 18.043 19.906 1.00 43.66 ? 926 ILE A CG2 1 \nATOM 1656 C CD1 . ILE A 1 231 ? 43.025 20.561 20.544 1.00 48.52 ? 926 ILE A CD1 1 \nATOM 1657 N N . LEU A 1 232 ? 41.613 16.269 17.079 1.00 32.03 ? 927 LEU A N 1 \nATOM 1658 C CA . LEU A 1 232 ? 40.689 15.200 16.705 1.00 29.60 ? 927 LEU A CA 1 \nATOM 1659 C C . LEU A 1 232 ? 41.419 13.958 16.201 1.00 32.28 ? 927 LEU A C 1 \nATOM 1660 O O . LEU A 1 232 ? 41.043 12.825 16.528 1.00 30.74 ? 927 LEU A O 1 \nATOM 1661 C CB . LEU A 1 232 ? 39.680 15.698 15.655 1.00 28.87 ? 927 LEU A CB 1 \nATOM 1662 C CG . LEU A 1 232 ? 38.736 16.836 16.084 1.00 28.06 ? 927 LEU A CG 1 \nATOM 1663 C CD1 . LEU A 1 232 ? 37.942 17.360 14.920 1.00 26.90 ? 927 LEU A CD1 1 \nATOM 1664 C CD2 . LEU A 1 232 ? 37.801 16.436 17.241 1.00 25.78 ? 927 LEU A CD2 1 \nATOM 1665 N N . GLU A 1 233 ? 42.458 14.174 15.396 1.00 33.05 ? 928 GLU A N 1 \nATOM 1666 C CA . GLU A 1 233 ? 43.293 13.076 14.914 1.00 37.59 ? 928 GLU A CA 1 \nATOM 1667 C C . GLU A 1 233 ? 43.989 12.325 16.045 1.00 36.21 ? 928 GLU A C 1 \nATOM 1668 O O . GLU A 1 233 ? 44.231 11.119 15.930 1.00 39.42 ? 928 GLU A O 1 \nATOM 1669 C CB . GLU A 1 233 ? 44.322 13.574 13.890 1.00 36.90 ? 928 GLU A CB 1 \nATOM 1670 C CG . GLU A 1 233 ? 43.690 13.905 12.531 1.00 40.20 ? 928 GLU A CG 1 \nATOM 1671 C CD . GLU A 1 233 ? 44.562 14.784 11.640 1.00 47.96 ? 928 GLU A CD 1 \nATOM 1672 O OE1 . GLU A 1 233 ? 44.109 15.129 10.532 1.00 53.19 ? 928 GLU A OE1 1 \nATOM 1673 O OE2 . GLU A 1 233 ? 45.690 15.142 12.044 1.00 48.32 ? 928 GLU A OE2 1 \nATOM 1674 N N . LYS A 1 234 ? 44.313 13.035 17.127 1.00 38.83 ? 929 LYS A N 1 \nATOM 1675 C CA . LYS A 1 234 ? 44.931 12.417 18.309 1.00 42.03 ? 929 LYS A CA 1 \nATOM 1676 C C . LYS A 1 234 ? 43.928 11.641 19.164 1.00 40.81 ? 929 LYS A C 1 \nATOM 1677 O O . LYS A 1 234 ? 44.306 10.964 20.120 1.00 42.39 ? 929 LYS A O 1 \nATOM 1678 C CB . LYS A 1 234 ? 45.655 13.460 19.178 1.00 43.76 ? 929 LYS A CB 1 \nATOM 1679 C CG . LYS A 1 234 ? 47.163 13.391 19.100 1.00 55.69 ? 929 LYS A CG 1 \nATOM 1680 C CD . LYS A 1 234 ? 47.773 14.658 18.521 1.00 60.44 ? 929 LYS A CD 1 \nATOM 1681 C CE . LYS A 1 234 ? 47.998 15.709 19.603 1.00 61.44 ? 929 LYS A CE 1 \nATOM 1682 N NZ . LYS A 1 234 ? 49.158 16.592 19.273 1.00 60.81 ? 929 LYS A NZ 1 \nATOM 1683 N N . GLY A 1 235 ? 42.648 11.762 18.829 1.00 36.50 ? 930 GLY A N 1 \nATOM 1684 C CA . GLY A 1 235 ? 41.592 11.039 19.534 1.00 36.83 ? 930 GLY A CA 1 \nATOM 1685 C C . GLY A 1 235 ? 40.931 11.829 20.647 1.00 34.64 ? 930 GLY A C 1 \nATOM 1686 O O . GLY A 1 235 ? 40.070 11.301 21.352 1.00 36.07 ? 930 GLY A O 1 \nATOM 1687 N N . GLU A 1 236 ? 41.319 13.097 20.800 1.00 35.18 ? 931 GLU A N 1 \nATOM 1688 C CA . GLU A 1 236 ? 40.740 13.951 21.844 1.00 31.69 ? 931 GLU A CA 1 \nATOM 1689 C C . GLU A 1 236 ? 39.355 14.376 21.407 1.00 29.64 ? 931 GLU A C 1 \nATOM 1690 O O . GLU A 1 236 ? 39.127 14.609 20.220 1.00 28.18 ? 931 GLU A O 1 \nATOM 1691 C CB . GLU A 1 236 ? 41.587 15.203 22.109 1.00 30.09 ? 931 GLU A CB 1 \nATOM 1692 C CG . GLU A 1 236 ? 43.062 14.942 22.447 1.00 34.75 ? 931 GLU A CG 1 \nATOM 1693 C CD . GLU A 1 236 ? 43.857 16.225 22.588 1.00 47.44 ? 931 GLU A CD 1 \nATOM 1694 O OE1 . GLU A 1 236 ? 45.057 16.223 22.222 1.00 52.38 ? 931 GLU A OE1 1 \nATOM 1695 O OE2 . GLU A 1 236 ? 43.290 17.234 23.067 1.00 48.55 ? 931 GLU A OE2 1 \nATOM 1696 N N . ARG A 1 237 ? 38.434 14.463 22.367 1.00 28.46 ? 932 ARG A N 1 \nATOM 1697 C CA . ARG A 1 237 ? 37.065 14.886 22.105 1.00 27.27 ? 932 ARG A CA 1 \nATOM 1698 C C . ARG A 1 237 ? 36.600 15.821 23.212 1.00 27.15 ? 932 ARG A C 1 \nATOM 1699 O O . ARG A 1 237 ? 37.275 15.982 24.238 1.00 30.35 ? 932 ARG A O 1 \nATOM 1700 C CB . ARG A 1 237 ? 36.113 13.679 22.010 1.00 25.76 ? 932 ARG A CB 1 \nATOM 1701 C CG . ARG A 1 237 ? 36.391 12.680 20.851 1.00 27.95 ? 932 ARG A CG 1 \nATOM 1702 C CD . ARG A 1 237 ? 36.086 13.291 19.483 1.00 26.14 ? 932 ARG A CD 1 \nATOM 1703 N NE . ARG A 1 237 ? 36.317 12.334 18.390 1.00 29.11 ? 932 ARG A NE 1 \nATOM 1704 C CZ . ARG A 1 237 ? 37.493 12.106 17.798 1.00 31.50 ? 932 ARG A CZ 1 \nATOM 1705 N NH1 . ARG A 1 237 ? 37.565 11.222 16.804 1.00 32.96 ? 932 ARG A NH1 1 \nATOM 1706 N NH2 . ARG A 1 237 ? 38.595 12.746 18.182 1.00 30.12 ? 932 ARG A NH2 1 \nATOM 1707 N N . LEU A 1 238 ? 35.426 16.415 23.008 1.00 24.31 ? 933 LEU A N 1 \nATOM 1708 C CA . LEU A 1 238 ? 34.788 17.214 24.057 1.00 23.89 ? 933 LEU A CA 1 \nATOM 1709 C C . LEU A 1 238 ? 34.539 16.321 25.301 1.00 26.68 ? 933 LEU A C 1 \nATOM 1710 O O . LEU A 1 238 ? 34.194 15.137 25.156 1.00 28.25 ? 933 LEU A O 1 \nATOM 1711 C CB . LEU A 1 238 ? 33.466 17.770 23.531 1.00 24.45 ? 933 LEU A CB 1 \nATOM 1712 C CG . LEU A 1 238 ? 33.620 18.838 22.438 1.00 26.43 ? 933 LEU A CG 1 \nATOM 1713 C CD1 . LEU A 1 238 ? 32.279 19.099 21.726 1.00 26.50 ? 933 LEU A CD1 1 \nATOM 1714 C CD2 . LEU A 1 238 ? 34.219 20.124 23.014 1.00 27.41 ? 933 LEU A CD2 1 \nATOM 1715 N N . PRO A 1 239 ? 34.699 16.885 26.510 1.00 26.67 ? 934 PRO A N 1 \nATOM 1716 C CA . PRO A 1 239 ? 34.630 16.088 27.731 1.00 27.54 ? 934 PRO A CA 1 \nATOM 1717 C C . PRO A 1 239 ? 33.198 15.742 28.126 1.00 28.74 ? 934 PRO A C 1 \nATOM 1718 O O . PRO A 1 239 ? 32.257 16.382 27.666 1.00 28.17 ? 934 PRO A O 1 \nATOM 1719 C CB . PRO A 1 239 ? 35.262 17.004 28.785 1.00 29.77 ? 934 PRO A CB 1 \nATOM 1720 C CG . PRO A 1 239 ? 34.965 18.379 28.306 1.00 30.40 ? 934 PRO A CG 1 \nATOM 1721 C CD . PRO A 1 239 ? 34.966 18.311 26.793 1.00 28.52 ? 934 PRO A CD 1 \nATOM 1722 N N . GLN A 1 240 ? 33.044 14.721 28.968 1.00 26.08 ? 935 GLN A N 1 \nATOM 1723 C CA . GLN A 1 240 ? 31.719 14.327 29.469 1.00 24.00 ? 935 GLN A CA 1 \nATOM 1724 C C . GLN A 1 240 ? 31.095 15.451 30.293 1.00 25.30 ? 935 GLN A C 1 \nATOM 1725 O O . GLN A 1 240 ? 31.697 15.905 31.253 1.00 28.79 ? 935 GLN A O 1 \nATOM 1726 C CB . GLN A 1 240 ? 31.864 13.086 30.360 1.00 26.34 ? 935 GLN A CB 1 \nATOM 1727 C CG . GLN A 1 240 ? 30.538 12.512 30.907 1.00 27.46 ? 935 GLN A CG 1 \nATOM 1728 C CD . GLN A 1 240 ? 30.747 11.176 31.631 1.00 31.17 ? 935 GLN A CD 1 \nATOM 1729 O OE1 . GLN A 1 240 ? 31.855 10.644 31.649 1.00 34.81 ? 935 GLN A OE1 1 \nATOM 1730 N NE2 . GLN A 1 240 ? 29.686 10.639 32.225 1.00 31.33 ? 935 GLN A NE2 1 \nATOM 1731 N N . PRO A 1 241 ? 29.890 15.919 29.897 1.00 24.98 ? 936 PRO A N 1 \nATOM 1732 C CA . PRO A 1 241 ? 29.218 16.950 30.715 1.00 27.15 ? 936 PRO A CA 1 \nATOM 1733 C C . PRO A 1 241 ? 28.869 16.424 32.110 1.00 29.41 ? 936 PRO A C 1 \nATOM 1734 O O . PRO A 1 241 ? 28.385 15.293 32.226 1.00 28.08 ? 936 PRO A O 1 \nATOM 1735 C CB . PRO A 1 241 ? 27.941 17.231 29.935 1.00 27.26 ? 936 PRO A CB 1 \nATOM 1736 C CG . PRO A 1 241 ? 28.306 16.909 28.504 1.00 25.91 ? 936 PRO A CG 1 \nATOM 1737 C CD . PRO A 1 241 ? 29.216 15.712 28.604 1.00 25.67 ? 936 PRO A CD 1 \nATOM 1738 N N . PRO A 1 242 ? 29.101 17.239 33.157 1.00 28.29 ? 937 PRO A N 1 \nATOM 1739 C CA . PRO A 1 242 ? 28.856 16.816 34.537 1.00 32.13 ? 937 PRO A CA 1 \nATOM 1740 C C . PRO A 1 242 ? 27.516 16.117 34.766 1.00 30.95 ? 937 PRO A C 1 \nATOM 1741 O O . PRO A 1 242 ? 27.477 15.143 35.526 1.00 32.54 ? 937 PRO A O 1 \nATOM 1742 C CB . PRO A 1 242 ? 28.904 18.139 35.316 1.00 32.51 ? 937 PRO A CB 1 \nATOM 1743 C CG . PRO A 1 242 ? 29.873 18.966 34.555 1.00 34.53 ? 937 PRO A CG 1 \nATOM 1744 C CD . PRO A 1 242 ? 29.719 18.581 33.099 1.00 31.17 ? 937 PRO A CD 1 \nATOM 1745 N N . ILE A 1 243 ? 26.444 16.583 34.117 1.00 29.04 ? 938 ILE A N 1 \nATOM 1746 C CA . ILE A 1 243 ? 25.107 15.997 34.314 1.00 27.48 ? 938 ILE A CA 1 \nATOM 1747 C C . ILE A 1 243 ? 24.878 14.655 33.598 1.00 27.07 ? 938 ILE A C 1 \nATOM 1748 O O . ILE A 1 243 ? 23.905 13.962 33.874 1.00 29.84 ? 938 ILE A O 1 \nATOM 1749 C CB . ILE A 1 243 ? 23.932 16.987 33.941 1.00 27.56 ? 938 ILE A CB 1 \nATOM 1750 C CG1 . ILE A 1 243 ? 23.856 17.248 32.430 1.00 25.92 ? 938 ILE A CG1 1 \nATOM 1751 C CG2 . ILE A 1 243 ? 24.047 18.300 34.724 1.00 27.10 ? 938 ILE A CG2 1 \nATOM 1752 C CD1 . ILE A 1 243 ? 22.513 17.931 31.991 1.00 26.05 ? 938 ILE A CD1 1 \nATOM 1753 N N . CYS A 1 244 ? 25.748 14.319 32.647 1.00 27.31 ? 939 CYS A N 1 \nATOM 1754 C CA . CYS A 1 244 ? 25.510 13.160 31.795 1.00 25.73 ? 939 CYS A CA 1 \nATOM 1755 C C . CYS A 1 244 ? 26.002 11.874 32.417 1.00 27.22 ? 939 CYS A C 1 \nATOM 1756 O O . CYS A 1 244 ? 27.169 11.777 32.832 1.00 29.68 ? 939 CYS A O 1 \nATOM 1757 C CB . CYS A 1 244 ? 26.224 13.318 30.461 1.00 24.12 ? 939 CYS A CB 1 \nATOM 1758 S SG . CYS A 1 244 ? 25.532 14.619 29.425 1.00 28.55 ? 939 CYS A SG 1 \nATOM 1759 N N . THR A 1 245 ? 25.135 10.874 32.411 1.00 27.88 ? 940 THR A N 1 \nATOM 1760 C CA . THR A 1 245 ? 25.589 9.504 32.628 1.00 29.32 ? 940 THR A CA 1 \nATOM 1761 C C . THR A 1 245 ? 26.442 9.084 31.430 1.00 28.65 ? 940 THR A C 1 \nATOM 1762 O O . THR A 1 245 ? 26.434 9.738 30.381 1.00 28.99 ? 940 THR A O 1 \nATOM 1763 C CB . THR A 1 245 ? 24.404 8.538 32.750 1.00 30.90 ? 940 THR A CB 1 \nATOM 1764 O OG1 . THR A 1 245 ? 23.599 8.627 31.566 1.00 31.07 ? 940 THR A OG1 1 \nATOM 1765 C CG2 . THR A 1 245 ? 23.556 8.856 34.002 1.00 31.78 ? 940 THR A CG2 1 \nATOM 1766 N N . ILE A 1 246 ? 27.166 7.976 31.571 1.00 27.67 ? 941 ILE A N 1 \nATOM 1767 C CA . ILE A 1 246 ? 27.985 7.472 30.486 1.00 28.63 ? 941 ILE A CA 1 \nATOM 1768 C C . ILE A 1 246 ? 27.131 7.086 29.267 1.00 29.10 ? 941 ILE A C 1 \nATOM 1769 O O . ILE A 1 246 ? 27.573 7.258 28.135 1.00 28.30 ? 941 ILE A O 1 \nATOM 1770 C CB . ILE A 1 246 ? 28.953 6.324 30.957 1.00 32.30 ? 941 ILE A CB 1 \nATOM 1771 C CG1 . ILE A 1 246 ? 30.111 6.139 29.969 1.00 35.86 ? 941 ILE A CG1 1 \nATOM 1772 C CG2 . ILE A 1 246 ? 28.203 5.024 31.185 1.00 34.51 ? 941 ILE A CG2 1 \nATOM 1773 C CD1 . ILE A 1 246 ? 31.122 7.270 29.995 1.00 44.15 ? 941 ILE A CD1 1 \nATOM 1774 N N . ASP A 1 247 ? 25.894 6.634 29.509 1.00 28.79 ? 942 ASP A N 1 \nATOM 1775 C CA . ASP A 1 247 ? 24.960 6.260 28.437 1.00 29.73 ? 942 ASP A CA 1 \nATOM 1776 C C . ASP A 1 247 ? 24.764 7.421 27.461 1.00 28.22 ? 942 ASP A C 1 \nATOM 1777 O O . ASP A 1 247 ? 24.788 7.240 26.237 1.00 27.64 ? 942 ASP A O 1 \nATOM 1778 C CB . ASP A 1 247 ? 23.584 5.908 29.025 1.00 33.27 ? 942 ASP A CB 1 \nATOM 1779 C CG . ASP A 1 247 ? 23.652 4.860 30.121 1.00 46.30 ? 942 ASP A CG 1 \nATOM 1780 O OD1 . ASP A 1 247 ? 23.088 3.774 29.902 1.00 44.71 ? 942 ASP A OD1 1 \nATOM 1781 O OD2 . ASP A 1 247 ? 24.243 5.123 31.197 1.00 51.86 ? 942 ASP A OD2 1 \nATOM 1782 N N . VAL A 1 248 ? 24.567 8.611 28.018 1.00 27.08 ? 943 VAL A N 1 \nATOM 1783 C CA . VAL A 1 248 ? 24.322 9.799 27.193 1.00 26.24 ? 943 VAL A CA 1 \nATOM 1784 C C . VAL A 1 248 ? 25.616 10.250 26.536 1.00 25.51 ? 943 VAL A C 1 \nATOM 1785 O O . VAL A 1 248 ? 25.627 10.591 25.350 1.00 26.10 ? 943 VAL A O 1 \nATOM 1786 C CB . VAL A 1 248 ? 23.658 10.952 28.000 1.00 25.50 ? 943 VAL A CB 1 \nATOM 1787 C CG1 . VAL A 1 248 ? 23.490 12.195 27.126 1.00 28.25 ? 943 VAL A CG1 1 \nATOM 1788 C CG2 . VAL A 1 248 ? 22.300 10.510 28.546 1.00 26.90 ? 943 VAL A CG2 1 \nATOM 1789 N N . TYR A 1 249 ? 26.714 10.239 27.287 1.00 25.20 ? 944 TYR A N 1 \nATOM 1790 C CA . TYR A 1 249 ? 28.000 10.635 26.730 1.00 26.33 ? 944 TYR A CA 1 \nATOM 1791 C C . TYR A 1 249 ? 28.403 9.721 25.574 1.00 23.83 ? 944 TYR A C 1 \nATOM 1792 O O . TYR A 1 249 ? 28.917 10.191 24.571 1.00 25.75 ? 944 TYR A O 1 \nATOM 1793 C CB . TYR A 1 249 ? 29.077 10.696 27.816 1.00 27.81 ? 944 TYR A CB 1 \nATOM 1794 C CG . TYR A 1 249 ? 30.395 11.256 27.346 1.00 24.76 ? 944 TYR A CG 1 \nATOM 1795 C CD1 . TYR A 1 249 ? 31.579 10.581 27.613 1.00 25.88 ? 944 TYR A CD1 1 \nATOM 1796 C CD2 . TYR A 1 249 ? 30.462 12.462 26.624 1.00 26.22 ? 944 TYR A CD2 1 \nATOM 1797 C CE1 . TYR A 1 249 ? 32.808 11.073 27.198 1.00 30.09 ? 944 TYR A CE1 1 \nATOM 1798 C CE2 . TYR A 1 249 ? 31.709 12.968 26.200 1.00 24.65 ? 944 TYR A CE2 1 \nATOM 1799 C CZ . TYR A 1 249 ? 32.863 12.265 26.502 1.00 27.51 ? 944 TYR A CZ 1 \nATOM 1800 O OH . TYR A 1 249 ? 34.084 12.739 26.088 1.00 28.97 ? 944 TYR A OH 1 \nATOM 1801 N N . MET A 1 250 ? 28.111 8.428 25.685 1.00 24.04 ? 945 MET A N 1 \nATOM 1802 C CA . MET A 1 250 ? 28.482 7.496 24.629 1.00 26.50 ? 945 MET A CA 1 \nATOM 1803 C C . MET A 1 250 ? 27.771 7.821 23.323 1.00 26.19 ? 945 MET A C 1 \nATOM 1804 O O . MET A 1 250 ? 28.329 7.586 22.250 1.00 25.32 ? 945 MET A O 1 \nATOM 1805 C CB . MET A 1 250 ? 28.222 6.045 25.034 1.00 28.89 ? 945 MET A CB 1 \nATOM 1806 C CG . MET A 1 250 ? 29.327 5.418 25.908 1.00 31.07 ? 945 MET A CG 1 \nATOM 1807 S SD . MET A 1 250 ? 31.043 5.795 25.419 1.00 45.74 ? 945 MET A SD 1 \nATOM 1808 C CE . MET A 1 250 ? 31.359 7.169 26.504 1.00 51.37 ? 945 MET A CE 1 \nATOM 1809 N N . ILE A 1 251 ? 26.549 8.343 23.415 1.00 24.96 ? 946 ILE A N 1 \nATOM 1810 C CA . ILE A 1 251 ? 25.851 8.796 22.205 1.00 26.43 ? 946 ILE A CA 1 \nATOM 1811 C C . ILE A 1 251 ? 26.660 9.901 21.537 1.00 22.42 ? 946 ILE A C 1 \nATOM 1812 O O . ILE A 1 251 ? 26.942 9.818 20.336 1.00 24.17 ? 946 ILE A O 1 \nATOM 1813 C CB . ILE A 1 251 ? 24.411 9.284 22.486 1.00 26.05 ? 946 ILE A CB 1 \nATOM 1814 C CG1 . ILE A 1 251 ? 23.556 8.132 22.995 1.00 27.54 ? 946 ILE A CG1 1 \nATOM 1815 C CG2 . ILE A 1 251 ? 23.789 9.905 21.211 1.00 28.91 ? 946 ILE A CG2 1 \nATOM 1816 C CD1 . ILE A 1 251 ? 22.214 8.604 23.531 1.00 34.24 ? 946 ILE A CD1 1 \nATOM 1817 N N . MET A 1 252 ? 27.024 10.931 22.304 1.00 22.67 ? 947 MET A N 1 \nATOM 1818 C CA . MET A 1 252 ? 27.890 12.012 21.793 1.00 24.40 ? 947 MET A CA 1 \nATOM 1819 C C . MET A 1 252 ? 29.190 11.469 21.155 1.00 23.85 ? 947 MET A C 1 \nATOM 1820 O O . MET A 1 252 ? 29.532 11.817 20.014 1.00 22.66 ? 947 MET A O 1 \nATOM 1821 C CB . MET A 1 252 ? 28.222 13.030 22.913 1.00 24.08 ? 947 MET A CB 1 \nATOM 1822 C CG . MET A 1 252 ? 27.164 14.068 23.157 1.00 30.72 ? 947 MET A CG 1 \nATOM 1823 S SD . MET A 1 252 ? 27.570 14.913 24.730 1.00 33.97 ? 947 MET A SD 1 \nATOM 1824 C CE . MET A 1 252 ? 26.394 14.077 25.755 1.00 31.76 ? 947 MET A CE 1 \nATOM 1825 N N . VAL A 1 253 ? 29.894 10.600 21.883 1.00 23.14 ? 948 VAL A N 1 \nATOM 1826 C CA . VAL A 1 253 ? 31.193 10.060 21.443 1.00 22.80 ? 948 VAL A CA 1 \nATOM 1827 C C . VAL A 1 253 ? 31.023 9.324 20.113 1.00 22.66 ? 948 VAL A C 1 \nATOM 1828 O O . VAL A 1 253 ? 31.860 9.429 19.217 1.00 23.66 ? 948 VAL A O 1 \nATOM 1829 C CB . VAL A 1 253 ? 31.790 9.167 22.554 1.00 24.57 ? 948 VAL A CB 1 \nATOM 1830 C CG1 . VAL A 1 253 ? 33.051 8.455 22.102 1.00 30.23 ? 948 VAL A CG1 1 \nATOM 1831 C CG2 . VAL A 1 253 ? 32.125 10.049 23.767 1.00 25.55 ? 948 VAL A CG2 1 \nATOM 1832 N N . LYS A 1 254 ? 29.913 8.596 19.988 1.00 23.29 ? 949 LYS A N 1 \nATOM 1833 C CA . LYS A 1 254 ? 29.655 7.834 18.767 1.00 23.09 ? 949 LYS A CA 1 \nATOM 1834 C C . LYS A 1 254 ? 29.404 8.793 17.610 1.00 21.91 ? 949 LYS A C 1 \nATOM 1835 O O . LYS A 1 254 ? 29.741 8.490 16.463 1.00 21.79 ? 949 LYS A O 1 \nATOM 1836 C CB . LYS A 1 254 ? 28.438 6.913 18.941 1.00 24.50 ? 949 LYS A CB 1 \nATOM 1837 C CG . LYS A 1 254 ? 28.749 5.688 19.801 1.00 33.37 ? 949 LYS A CG 1 \nATOM 1838 C CD . LYS A 1 254 ? 27.519 4.841 20.039 1.00 38.72 ? 949 LYS A CD 1 \nATOM 1839 C CE . LYS A 1 254 ? 27.843 3.714 20.995 1.00 52.05 ? 949 LYS A CE 1 \nATOM 1840 N NZ . LYS A 1 254 ? 26.626 3.275 21.728 1.00 59.08 ? 949 LYS A NZ 1 \nATOM 1841 N N . CYS A 1 255 ? 28.785 9.942 17.895 1.00 22.07 ? 950 CYS A N 1 \nATOM 1842 C CA . CYS A 1 255 ? 28.642 10.961 16.841 1.00 22.82 ? 950 CYS A CA 1 \nATOM 1843 C C . CYS A 1 255 ? 29.979 11.517 16.301 1.00 19.78 ? 950 CYS A C 1 \nATOM 1844 O O . CYS A 1 255 ? 30.001 12.110 15.203 1.00 21.56 ? 950 CYS A O 1 \nATOM 1845 C CB . CYS A 1 255 ? 27.798 12.120 17.330 1.00 18.47 ? 950 CYS A CB 1 \nATOM 1846 S SG . CYS A 1 255 ? 26.088 11.721 17.634 1.00 23.54 ? 950 CYS A SG 1 \nATOM 1847 N N . TRP A 1 256 ? 31.067 11.380 17.071 1.00 19.38 ? 951 TRP A N 1 \nATOM 1848 C CA . TRP A 1 256 ? 32.365 11.950 16.716 1.00 22.39 ? 951 TRP A CA 1 \nATOM 1849 C C . TRP A 1 256 ? 33.382 10.897 16.294 1.00 21.77 ? 951 TRP A C 1 \nATOM 1850 O O . TRP A 1 256 ? 34.600 11.135 16.328 1.00 24.53 ? 951 TRP A O 1 \nATOM 1851 C CB . TRP A 1 256 ? 32.919 12.790 17.875 1.00 25.68 ? 951 TRP A CB 1 \nATOM 1852 C CG . TRP A 1 256 ? 31.972 13.822 18.396 1.00 22.66 ? 951 TRP A CG 1 \nATOM 1853 C CD1 . TRP A 1 256 ? 31.093 14.587 17.668 1.00 20.80 ? 951 TRP A CD1 1 \nATOM 1854 C CD2 . TRP A 1 256 ? 31.806 14.189 19.761 1.00 20.91 ? 951 TRP A CD2 1 \nATOM 1855 N NE1 . TRP A 1 256 ? 30.394 15.428 18.516 1.00 22.55 ? 951 TRP A NE1 1 \nATOM 1856 C CE2 . TRP A 1 256 ? 30.805 15.199 19.806 1.00 22.60 ? 951 TRP A CE2 1 \nATOM 1857 C CE3 . TRP A 1 256 ? 32.396 13.753 20.960 1.00 23.70 ? 951 TRP A CE3 1 \nATOM 1858 C CZ2 . TRP A 1 256 ? 30.397 15.792 21.000 1.00 25.20 ? 951 TRP A CZ2 1 \nATOM 1859 C CZ3 . TRP A 1 256 ? 31.983 14.350 22.162 1.00 26.16 ? 951 TRP A CZ3 1 \nATOM 1860 C CH2 . TRP A 1 256 ? 30.986 15.351 22.161 1.00 25.73 ? 951 TRP A CH2 1 \nATOM 1861 N N . MET A 1 257 ? 32.909 9.727 15.893 1.00 22.31 ? 952 MET A N 1 \nATOM 1862 C CA . MET A 1 257 ? 33.812 8.703 15.380 1.00 26.27 ? 952 MET A CA 1 \nATOM 1863 C C . MET A 1 257 ? 34.363 9.146 14.039 1.00 26.25 ? 952 MET A C 1 \nATOM 1864 O O . MET A 1 257 ? 33.669 9.802 13.261 1.00 26.15 ? 952 MET A O 1 \nATOM 1865 C CB . MET A 1 257 ? 33.048 7.392 15.254 1.00 24.73 ? 952 MET A CB 1 \nATOM 1866 C CG . MET A 1 257 ? 32.660 6.876 16.611 1.00 33.06 ? 952 MET A CG 1 \nATOM 1867 S SD . MET A 1 257 ? 32.210 5.154 16.582 1.00 41.37 ? 952 MET A SD 1 \nATOM 1868 C CE . MET A 1 257 ? 30.516 5.195 16.089 1.00 33.89 ? 952 MET A CE 1 \nATOM 1869 N N . ILE A 1 258 ? 35.629 8.818 13.788 1.00 26.89 ? 953 ILE A N 1 \nATOM 1870 C CA . ILE A 1 258 ? 36.246 9.191 12.523 1.00 27.37 ? 953 ILE A CA 1 \nATOM 1871 C C . ILE A 1 258 ? 35.511 8.536 11.356 1.00 28.80 ? 953 ILE A C 1 \nATOM 1872 O O . ILE A 1 258 ? 35.305 9.164 10.312 1.00 27.76 ? 953 ILE A O 1 \nATOM 1873 C CB . ILE A 1 258 ? 37.767 8.872 12.522 1.00 29.37 ? 953 ILE A CB 1 \nATOM 1874 C CG1 . ILE A 1 258 ? 38.486 9.686 13.607 1.00 32.51 ? 953 ILE A CG1 1 \nATOM 1875 C CG2 . ILE A 1 258 ? 38.390 9.132 11.143 1.00 29.56 ? 953 ILE A CG2 1 \nATOM 1876 C CD1 . ILE A 1 258 ? 38.211 11.186 13.567 1.00 34.41 ? 953 ILE A CD1 1 \nATOM 1877 N N . ASP A 1 259 ? 35.086 7.290 11.546 1.00 28.58 ? 954 ASP A N 1 \nATOM 1878 C CA . ASP A 1 259 ? 34.312 6.574 10.516 1.00 31.48 ? 954 ASP A CA 1 \nATOM 1879 C C . ASP A 1 259 ? 32.889 7.093 10.457 1.00 29.09 ? 954 ASP A C 1 \nATOM 1880 O O . ASP A 1 259 ? 32.035 6.710 11.264 1.00 27.42 ? 954 ASP A O 1 \nATOM 1881 C CB . ASP A 1 259 ? 34.362 5.046 10.755 1.00 33.71 ? 954 ASP A CB 1 \nATOM 1882 C CG . ASP A 1 259 ? 33.485 4.240 9.769 1.00 38.55 ? 954 ASP A CG 1 \nATOM 1883 O OD1 . ASP A 1 259 ? 33.350 3.019 9.988 1.00 45.59 ? 954 ASP A OD1 1 \nATOM 1884 O OD2 . ASP A 1 259 ? 32.925 4.789 8.784 1.00 34.23 ? 954 ASP A OD2 1 \nATOM 1885 N N . ALA A 1 260 ? 32.632 7.978 9.487 1.00 25.44 ? 955 ALA A N 1 \nATOM 1886 C CA . ALA A 1 260 ? 31.333 8.629 9.353 1.00 26.14 ? 955 ALA A CA 1 \nATOM 1887 C C . ALA A 1 260 ? 30.195 7.622 9.226 1.00 24.53 ? 955 ALA A C 1 \nATOM 1888 O O . ALA A 1 260 ? 29.108 7.822 9.780 1.00 24.73 ? 955 ALA A O 1 \nATOM 1889 C CB . ALA A 1 260 ? 31.342 9.591 8.144 1.00 25.06 ? 955 ALA A CB 1 \nATOM 1890 N N . ASP A 1 261 ? 30.440 6.528 8.495 1.00 27.79 ? 956 ASP A N 1 \nATOM 1891 C CA . ASP A 1 261 ? 29.406 5.513 8.287 1.00 30.34 ? 956 ASP A CA 1 \nATOM 1892 C C . ASP A 1 261 ? 29.016 4.778 9.581 1.00 30.54 ? 956 ASP A C 1 \nATOM 1893 O O . ASP A 1 261 ? 27.902 4.237 9.671 1.00 33.36 ? 956 ASP A O 1 \nATOM 1894 C CB . ASP A 1 261 ? 29.856 4.478 7.245 1.00 29.77 ? 956 ASP A CB 1 \nATOM 1895 C CG . ASP A 1 261 ? 29.845 5.018 5.822 1.00 35.59 ? 956 ASP A CG 1 \nATOM 1896 O OD1 . ASP A 1 261 ? 29.003 5.886 5.488 1.00 32.81 ? 956 ASP A OD1 1 \nATOM 1897 O OD2 . ASP A 1 261 ? 30.655 4.527 5.017 1.00 33.87 ? 956 ASP A OD2 1 \nATOM 1898 N N . SER A 1 262 ? 29.923 4.779 10.558 1.00 28.54 ? 957 SER A N 1 \nATOM 1899 C CA . SER A 1 262 ? 29.717 4.167 11.887 1.00 28.34 ? 957 SER A CA 1 \nATOM 1900 C C . SER A 1 262 ? 28.984 5.046 12.902 1.00 28.27 ? 957 SER A C 1 \nATOM 1901 O O . SER A 1 262 ? 28.522 4.543 13.939 1.00 29.60 ? 957 SER A O 1 \nATOM 1902 C CB . SER A 1 262 ? 31.060 3.764 12.500 1.00 32.30 ? 957 SER A CB 1 \nATOM 1903 O OG . SER A 1 262 ? 31.512 2.543 11.942 1.00 41.48 ? 957 SER A OG 1 \nATOM 1904 N N . ARG A 1 263 ? 28.885 6.346 12.627 1.00 24.61 ? 958 ARG A N 1 \nATOM 1905 C CA . ARG A 1 263 ? 28.097 7.240 13.484 1.00 22.20 ? 958 ARG A CA 1 \nATOM 1906 C C . ARG A 1 263 ? 26.638 6.834 13.476 1.00 21.45 ? 958 ARG A C 1 \nATOM 1907 O O . ARG A 1 263 ? 26.166 6.236 12.506 1.00 24.96 ? 958 ARG A O 1 \nATOM 1908 C CB . ARG A 1 263 ? 28.214 8.699 13.009 1.00 21.16 ? 958 ARG A CB 1 \nATOM 1909 C CG . ARG A 1 263 ? 29.674 9.175 13.056 1.00 21.65 ? 958 ARG A CG 1 \nATOM 1910 C CD . ARG A 1 263 ? 29.858 10.553 12.437 1.00 19.35 ? 958 ARG A CD 1 \nATOM 1911 N NE . ARG A 1 263 ? 31.272 10.800 12.169 1.00 20.35 ? 958 ARG A NE 1 \nATOM 1912 C CZ . ARG A 1 263 ? 31.756 11.572 11.193 1.00 22.11 ? 958 ARG A CZ 1 \nATOM 1913 N NH1 . ARG A 1 263 ? 33.051 11.625 11.005 1.00 22.44 ? 958 ARG A NH1 1 \nATOM 1914 N NH2 . ARG A 1 263 ? 30.964 12.283 10.385 1.00 20.84 ? 958 ARG A NH2 1 \nATOM 1915 N N . PRO A 1 264 ? 25.905 7.186 14.545 1.00 22.71 ? 959 PRO A N 1 \nATOM 1916 C CA . PRO A 1 264 ? 24.461 6.919 14.561 1.00 22.41 ? 959 PRO A CA 1 \nATOM 1917 C C . PRO A 1 264 ? 23.790 7.641 13.402 1.00 23.43 ? 959 PRO A C 1 \nATOM 1918 O O . PRO A 1 264 ? 24.320 8.641 12.901 1.00 23.33 ? 959 PRO A O 1 \nATOM 1919 C CB . PRO A 1 264 ? 23.990 7.543 15.874 1.00 26.83 ? 959 PRO A CB 1 \nATOM 1920 C CG . PRO A 1 264 ? 25.226 7.696 16.710 1.00 26.46 ? 959 PRO A CG 1 \nATOM 1921 C CD . PRO A 1 264 ? 26.347 7.922 15.747 1.00 24.34 ? 959 PRO A CD 1 \nATOM 1922 N N . LYS A 1 265 ? 22.654 7.116 12.976 1.00 23.53 ? 960 LYS A N 1 \nATOM 1923 C CA . LYS A 1 265 ? 21.785 7.822 12.027 1.00 25.17 ? 960 LYS A CA 1 \nATOM 1924 C C . LYS A 1 265 ? 20.776 8.620 12.816 1.00 22.50 ? 960 LYS A C 1 \nATOM 1925 O O . LYS A 1 265 ? 20.427 8.229 13.941 1.00 22.33 ? 960 LYS A O 1 \nATOM 1926 C CB . LYS A 1 265 ? 21.029 6.828 11.152 1.00 24.11 ? 960 LYS A CB 1 \nATOM 1927 C CG . LYS A 1 265 ? 21.946 5.806 10.468 1.00 29.79 ? 960 LYS A CG 1 \nATOM 1928 C CD . LYS A 1 265 ? 22.926 6.510 9.544 1.00 34.48 ? 960 LYS A CD 1 \nATOM 1929 C CE . LYS A 1 265 ? 24.015 5.541 9.091 1.00 46.65 ? 960 LYS A CE 1 \nATOM 1930 N NZ . LYS A 1 265 ? 24.150 5.544 7.614 1.00 56.33 ? 960 LYS A NZ 1 \nATOM 1931 N N . PHE A 1 266 ? 20.270 9.710 12.230 1.00 21.55 ? 961 PHE A N 1 \nATOM 1932 C CA . PHE A 1 266 ? 19.240 10.497 12.936 1.00 20.66 ? 961 PHE A CA 1 \nATOM 1933 C C . PHE A 1 266 ? 18.007 9.663 13.351 1.00 22.83 ? 961 PHE A C 1 \nATOM 1934 O O . PHE A 1 266 ? 17.487 9.864 14.446 1.00 21.55 ? 961 PHE A O 1 \nATOM 1935 C CB . PHE A 1 266 ? 18.833 11.764 12.164 1.00 21.94 ? 961 PHE A CB 1 \nATOM 1936 C CG . PHE A 1 266 ? 19.912 12.838 12.137 1.00 21.43 ? 961 PHE A CG 1 \nATOM 1937 C CD1 . PHE A 1 266 ? 20.299 13.489 13.314 1.00 21.72 ? 961 PHE A CD1 1 \nATOM 1938 C CD2 . PHE A 1 266 ? 20.537 13.199 10.932 1.00 20.71 ? 961 PHE A CD2 1 \nATOM 1939 C CE1 . PHE A 1 266 ? 21.311 14.455 13.304 1.00 24.87 ? 961 PHE A CE1 1 \nATOM 1940 C CE2 . PHE A 1 266 ? 21.554 14.181 10.921 1.00 23.08 ? 961 PHE A CE2 1 \nATOM 1941 C CZ . PHE A 1 266 ? 21.931 14.809 12.106 1.00 17.07 ? 961 PHE A CZ 1 \nATOM 1942 N N . ARG A 1 267 ? 17.573 8.708 12.508 1.00 24.31 ? 962 ARG A N 1 \nATOM 1943 C CA . ARG A 1 267 ? 16.474 7.815 12.896 1.00 26.99 ? 962 ARG A CA 1 \nATOM 1944 C C . ARG A 1 267 ? 16.754 7.056 14.199 1.00 25.97 ? 962 ARG A C 1 \nATOM 1945 O O . ARG A 1 267 ? 15.854 6.903 15.035 1.00 27.47 ? 962 ARG A O 1 \nATOM 1946 C CB . ARG A 1 267 ? 16.068 6.850 11.763 1.00 28.25 ? 962 ARG A CB 1 \nATOM 1947 C CG . ARG A 1 267 ? 17.214 6.331 10.934 1.00 40.31 ? 962 ARG A CG 1 \nATOM 1948 C CD . ARG A 1 267 ? 17.410 4.826 11.084 1.00 51.54 ? 962 ARG A CD 1 \nATOM 1949 N NE . ARG A 1 267 ? 18.114 4.197 9.958 1.00 52.83 ? 962 ARG A NE 1 \nATOM 1950 C CZ . ARG A 1 267 ? 18.492 4.800 8.828 1.00 55.24 ? 962 ARG A CZ 1 \nATOM 1951 N NH1 . ARG A 1 267 ? 19.123 4.095 7.895 1.00 59.64 ? 962 ARG A NH1 1 \nATOM 1952 N NH2 . ARG A 1 267 ? 18.256 6.095 8.619 1.00 46.05 ? 962 ARG A NH2 1 \nATOM 1953 N N . GLU A 1 268 ? 17.996 6.618 14.365 1.00 25.89 ? 963 GLU A N 1 \nATOM 1954 C CA . GLU A 1 268 ? 18.419 5.863 15.556 1.00 26.44 ? 963 GLU A CA 1 \nATOM 1955 C C . GLU A 1 268 ? 18.491 6.788 16.754 1.00 24.12 ? 963 GLU A C 1 \nATOM 1956 O O . GLU A 1 268 ? 18.158 6.397 17.883 1.00 25.01 ? 963 GLU A O 1 \nATOM 1957 C CB . GLU A 1 268 ? 19.770 5.195 15.334 1.00 28.33 ? 963 GLU A CB 1 \nATOM 1958 C CG . GLU A 1 268 ? 19.740 4.125 14.230 1.00 31.14 ? 963 GLU A CG 1 \nATOM 1959 C CD . GLU A 1 268 ? 21.120 3.655 13.818 1.00 38.53 ? 963 GLU A CD 1 \nATOM 1960 O OE1 . GLU A 1 268 ? 21.220 2.539 13.274 1.00 42.02 ? 963 GLU A OE1 1 \nATOM 1961 O OE2 . GLU A 1 268 ? 22.109 4.376 14.040 1.00 33.00 ? 963 GLU A OE2 1 \nATOM 1962 N N . LEU A 1 269 ? 18.908 8.020 16.496 1.00 22.01 ? 964 LEU A N 1 \nATOM 1963 C CA . LEU A 1 269 ? 19.012 9.019 17.565 1.00 21.83 ? 964 LEU A CA 1 \nATOM 1964 C C . LEU A 1 269 ? 17.637 9.415 18.094 1.00 24.14 ? 964 LEU A C 1 \nATOM 1965 O O . LEU A 1 269 ? 17.496 9.648 19.295 1.00 26.36 ? 964 LEU A O 1 \nATOM 1966 C CB . LEU A 1 269 ? 19.778 10.263 17.098 1.00 21.75 ? 964 LEU A CB 1 \nATOM 1967 C CG . LEU A 1 269 ? 21.267 10.015 16.819 1.00 22.08 ? 964 LEU A CG 1 \nATOM 1968 C CD1 . LEU A 1 269 ? 21.859 11.138 15.988 1.00 23.36 ? 964 LEU A CD1 1 \nATOM 1969 C CD2 . LEU A 1 269 ? 22.054 9.846 18.127 1.00 27.20 ? 964 LEU A CD2 1 \nATOM 1970 N N . ILE A 1 270 ? 16.626 9.476 17.215 1.00 23.07 ? 965 ILE A N 1 \nATOM 1971 C CA . ILE A 1 270 ? 15.247 9.739 17.644 1.00 23.38 ? 965 ILE A CA 1 \nATOM 1972 C C . ILE A 1 270 ? 14.811 8.635 18.605 1.00 26.75 ? 965 ILE A C 1 \nATOM 1973 O O . ILE A 1 270 ? 14.356 8.918 19.703 1.00 25.91 ? 965 ILE A O 1 \nATOM 1974 C CB . ILE A 1 270 ? 14.248 9.820 16.458 1.00 23.79 ? 965 ILE A CB 1 \nATOM 1975 C CG1 . ILE A 1 270 ? 14.512 11.060 15.606 1.00 22.90 ? 965 ILE A CG1 1 \nATOM 1976 C CG2 . ILE A 1 270 ? 12.808 9.870 16.975 1.00 25.16 ? 965 ILE A CG2 1 \nATOM 1977 C CD1 . ILE A 1 270 ? 13.925 10.967 14.197 1.00 26.71 ? 965 ILE A CD1 1 \nATOM 1978 N N . ILE A 1 271 ? 14.983 7.387 18.185 1.00 25.74 ? 966 ILE A N 1 \nATOM 1979 C CA . ILE A 1 271 ? 14.649 6.217 19.009 1.00 26.57 ? 966 ILE A CA 1 \nATOM 1980 C C . ILE A 1 271 ? 15.368 6.209 20.367 1.00 27.16 ? 966 ILE A C 1 \nATOM 1981 O O . ILE A 1 271 ? 14.727 6.057 21.414 1.00 28.98 ? 966 ILE A O 1 \nATOM 1982 C CB . ILE A 1 271 ? 14.896 4.891 18.229 1.00 27.33 ? 966 ILE A CB 1 \nATOM 1983 C CG1 . ILE A 1 271 ? 13.929 4.793 17.034 1.00 28.72 ? 966 ILE A CG1 1 \nATOM 1984 C CG2 . ILE A 1 271 ? 14.755 3.654 19.172 1.00 32.29 ? 966 ILE A CG2 1 \nATOM 1985 C CD1 . ILE A 1 271 ? 14.340 3.754 15.973 1.00 35.97 ? 966 ILE A CD1 1 \nATOM 1986 N N . GLU A 1 272 ? 16.683 6.407 20.365 1.00 25.54 ? 967 GLU A N 1 \nATOM 1987 C CA . GLU A 1 272 ? 17.437 6.333 21.623 1.00 26.95 ? 967 GLU A CA 1 \nATOM 1988 C C . GLU A 1 272 ? 17.072 7.453 22.589 1.00 26.05 ? 967 GLU A C 1 \nATOM 1989 O O . GLU A 1 272 ? 16.818 7.203 23.784 1.00 27.31 ? 967 GLU A O 1 \nATOM 1990 C CB . GLU A 1 272 ? 18.948 6.313 21.377 1.00 28.76 ? 967 GLU A CB 1 \nATOM 1991 C CG . GLU A 1 272 ? 19.738 6.221 22.690 1.00 40.75 ? 967 GLU A CG 1 \nATOM 1992 C CD . GLU A 1 272 ? 21.037 5.452 22.576 1.00 52.12 ? 967 GLU A CD 1 \nATOM 1993 O OE1 . GLU A 1 272 ? 21.749 5.615 21.560 1.00 53.08 ? 967 GLU A OE1 1 \nATOM 1994 O OE2 . GLU A 1 272 ? 21.356 4.694 23.523 1.00 57.62 ? 967 GLU A OE2 1 \nATOM 1995 N N . PHE A 1 273 ? 17.051 8.691 22.102 1.00 24.07 ? 968 PHE A N 1 \nATOM 1996 C CA . PHE A 1 273 ? 16.682 9.778 23.000 1.00 22.11 ? 968 PHE A CA 1 \nATOM 1997 C C . PHE A 1 273 ? 15.201 9.713 23.454 1.00 25.27 ? 968 PHE A C 1 \nATOM 1998 O O . PHE A 1 273 ? 14.888 10.124 24.577 1.00 24.34 ? 968 PHE A O 1 \nATOM 1999 C CB . PHE A 1 273 ? 17.040 11.158 22.401 1.00 23.95 ? 968 PHE A CB 1 \nATOM 2000 C CG . PHE A 1 273 ? 18.480 11.542 22.597 1.00 24.85 ? 968 PHE A CG 1 \nATOM 2001 C CD1 . PHE A 1 273 ? 18.946 11.945 23.856 1.00 27.23 ? 968 PHE A CD1 1 \nATOM 2002 C CD2 . PHE A 1 273 ? 19.351 11.564 21.527 1.00 24.84 ? 968 PHE A CD2 1 \nATOM 2003 C CE1 . PHE A 1 273 ? 20.274 12.326 24.039 1.00 26.84 ? 968 PHE A CE1 1 \nATOM 2004 C CE2 . PHE A 1 273 ? 20.691 11.949 21.698 1.00 25.12 ? 968 PHE A CE2 1 \nATOM 2005 C CZ . PHE A 1 273 ? 21.152 12.327 22.954 1.00 27.40 ? 968 PHE A CZ 1 \nATOM 2006 N N . SER A 1 274 ? 14.304 9.206 22.598 1.00 25.70 ? 969 SER A N 1 \nATOM 2007 C CA . SER A 1 274 ? 12.897 9.002 22.969 1.00 25.35 ? 969 SER A CA 1 \nATOM 2008 C C . SER A 1 274 ? 12.776 7.995 24.109 1.00 28.54 ? 969 SER A C 1 \nATOM 2009 O O . SER A 1 274 ? 11.998 8.199 25.038 1.00 30.87 ? 969 SER A O 1 \nATOM 2010 C CB . SER A 1 274 ? 12.051 8.550 21.774 1.00 29.89 ? 969 SER A CB 1 \nATOM 2011 O OG . SER A 1 274 ? 11.914 9.600 20.823 1.00 30.66 ? 969 SER A OG 1 \nATOM 2012 N N . LYS A 1 275 ? 13.559 6.919 24.030 1.00 28.57 ? 970 LYS A N 1 \nATOM 2013 C CA . LYS A 1 275 ? 13.650 5.940 25.124 1.00 27.87 ? 970 LYS A CA 1 \nATOM 2014 C C . LYS A 1 275 ? 14.137 6.617 26.407 1.00 27.90 ? 970 LYS A C 1 \nATOM 2015 O O . LYS A 1 275 ? 13.569 6.410 27.484 1.00 30.23 ? 970 LYS A O 1 \nATOM 2016 C CB . LYS A 1 275 ? 14.586 4.789 24.734 1.00 28.83 ? 970 LYS A CB 1 \nATOM 2017 C CG . LYS A 1 275 ? 14.771 3.726 25.816 1.00 39.48 ? 970 LYS A CG 1 \nATOM 2018 C CD . LYS A 1 275 ? 15.856 2.707 25.443 1.00 47.36 ? 970 LYS A CD 1 \nATOM 2019 C CE . LYS A 1 275 ? 17.261 3.320 25.492 1.00 53.08 ? 970 LYS A CE 1 \nATOM 2020 N NZ . LYS A 1 275 ? 18.301 2.352 25.069 1.00 55.36 ? 970 LYS A NZ 1 \nATOM 2021 N N . MET A 1 276 ? 15.204 7.410 26.300 1.00 28.76 ? 971 MET A N 1 \nATOM 2022 C CA . MET A 1 276 ? 15.732 8.111 27.477 1.00 28.15 ? 971 MET A CA 1 \nATOM 2023 C C . MET A 1 276 ? 14.733 9.111 28.061 1.00 30.50 ? 971 MET A C 1 \nATOM 2024 O O . MET A 1 276 ? 14.622 9.251 29.286 1.00 32.07 ? 971 MET A O 1 \nATOM 2025 C CB . MET A 1 276 ? 17.065 8.781 27.162 1.00 30.98 ? 971 MET A CB 1 \nATOM 2026 C CG . MET A 1 276 ? 18.193 7.771 26.917 1.00 30.64 ? 971 MET A CG 1 \nATOM 2027 S SD . MET A 1 276 ? 19.718 8.630 26.614 1.00 32.73 ? 971 MET A SD 1 \nATOM 2028 C CE . MET A 1 276 ? 20.895 7.287 26.496 1.00 33.47 ? 971 MET A CE 1 \nATOM 2029 N N . ALA A 1 277 ? 13.994 9.783 27.184 1.00 29.10 ? 972 ALA A N 1 \nATOM 2030 C CA . ALA A 1 277 ? 12.999 10.776 27.607 1.00 31.05 ? 972 ALA A CA 1 \nATOM 2031 C C . ALA A 1 277 ? 11.844 10.181 28.422 1.00 34.51 ? 972 ALA A C 1 \nATOM 2032 O O . ALA A 1 277 ? 11.160 10.909 29.137 1.00 34.30 ? 972 ALA A O 1 \nATOM 2033 C CB . ALA A 1 277 ? 12.482 11.572 26.396 1.00 31.47 ? 972 ALA A CB 1 \nATOM 2034 N N . ARG A 1 278 ? 11.646 8.867 28.329 1.00 33.95 ? 973 ARG A N 1 \nATOM 2035 C CA . ARG A 1 278 ? 10.633 8.172 29.126 1.00 36.66 ? 973 ARG A CA 1 \nATOM 2036 C C . ARG A 1 278 ? 11.060 7.886 30.576 1.00 37.42 ? 973 ARG A C 1 \nATOM 2037 O O . ARG A 1 278 ? 10.217 7.562 31.412 1.00 39.09 ? 973 ARG A O 1 \nATOM 2038 C CB . ARG A 1 278 ? 10.180 6.893 28.415 1.00 36.87 ? 973 ARG A CB 1 \nATOM 2039 C CG . ARG A 1 278 ? 9.343 7.185 27.170 1.00 40.76 ? 973 ARG A CG 1 \nATOM 2040 C CD . ARG A 1 278 ? 8.696 5.939 26.594 1.00 51.78 ? 973 ARG A CD 1 \nATOM 2041 N NE . ARG A 1 278 ? 9.653 5.069 25.918 1.00 55.72 ? 973 ARG A NE 1 \nATOM 2042 C CZ . ARG A 1 278 ? 10.008 5.182 24.640 1.00 59.15 ? 973 ARG A CZ 1 \nATOM 2043 N NH1 . ARG A 1 278 ? 9.491 6.135 23.874 1.00 61.25 ? 973 ARG A NH1 1 \nATOM 2044 N NH2 . ARG A 1 278 ? 10.885 4.336 24.123 1.00 61.38 ? 973 ARG A NH2 1 \nATOM 2045 N N . ASP A 1 279 ? 12.354 8.021 30.872 1.00 34.45 ? 974 ASP A N 1 \nATOM 2046 C CA . ASP A 1 279 ? 12.876 7.849 32.242 1.00 34.44 ? 974 ASP A CA 1 \nATOM 2047 C C . ASP A 1 279 ? 14.064 8.803 32.417 1.00 33.66 ? 974 ASP A C 1 \nATOM 2048 O O . ASP A 1 279 ? 15.208 8.372 32.594 1.00 33.60 ? 974 ASP A O 1 \nATOM 2049 C CB . ASP A 1 279 ? 13.267 6.378 32.495 1.00 35.82 ? 974 ASP A CB 1 \nATOM 2050 C CG . ASP A 1 279 ? 13.581 6.078 33.966 1.00 40.84 ? 974 ASP A CG 1 \nATOM 2051 O OD1 . ASP A 1 279 ? 13.396 6.950 34.841 1.00 40.09 ? 974 ASP A OD1 1 \nATOM 2052 O OD2 . ASP A 1 279 ? 14.024 4.939 34.243 1.00 44.49 ? 974 ASP A OD2 1 \nATOM 2053 N N . PRO A 1 280 ? 13.794 10.119 32.348 1.00 33.58 ? 975 PRO A N 1 \nATOM 2054 C CA . PRO A 1 280 ? 14.880 11.075 32.187 1.00 30.95 ? 975 PRO A CA 1 \nATOM 2055 C C . PRO A 1 280 ? 15.899 11.113 33.319 1.00 30.46 ? 975 PRO A C 1 \nATOM 2056 O O . PRO A 1 280 ? 17.078 11.323 33.061 1.00 30.12 ? 975 PRO A O 1 \nATOM 2057 C CB . PRO A 1 280 ? 14.151 12.418 32.045 1.00 31.11 ? 975 PRO A CB 1 \nATOM 2058 C CG . PRO A 1 280 ? 12.805 12.199 32.633 1.00 35.57 ? 975 PRO A CG 1 \nATOM 2059 C CD . PRO A 1 280 ? 12.471 10.778 32.373 1.00 32.63 ? 975 PRO A CD 1 \nATOM 2060 N N . GLN A 1 281 ? 15.455 10.903 34.563 1.00 31.92 ? 976 GLN A N 1 \nATOM 2061 C CA . GLN A 1 281 ? 16.360 10.954 35.716 1.00 33.81 ? 976 GLN A CA 1 \nATOM 2062 C C . GLN A 1 281 ? 17.338 9.773 35.819 1.00 35.33 ? 976 GLN A C 1 \nATOM 2063 O O . GLN A 1 281 ? 18.296 9.811 36.601 1.00 35.81 ? 976 GLN A O 1 \nATOM 2064 C CB . GLN A 1 281 ? 15.564 11.133 37.010 1.00 34.11 ? 976 GLN A CB 1 \nATOM 2065 C CG . GLN A 1 281 ? 14.596 12.307 36.943 1.00 36.68 ? 976 GLN A CG 1 \nATOM 2066 C CD . GLN A 1 281 ? 14.035 12.674 38.298 1.00 52.99 ? 976 GLN A CD 1 \nATOM 2067 O OE1 . GLN A 1 281 ? 12.834 12.543 38.540 1.00 59.04 ? 976 GLN A OE1 1 \nATOM 2068 N NE2 . GLN A 1 281 ? 14.902 13.135 39.192 1.00 52.74 ? 976 GLN A NE2 1 \nATOM 2069 N N . ARG A 1 282 ? 17.102 8.730 35.027 1.00 32.72 ? 977 ARG A N 1 \nATOM 2070 C CA . ARG A 1 282 ? 18.070 7.642 34.891 1.00 33.17 ? 977 ARG A CA 1 \nATOM 2071 C C . ARG A 1 282 ? 19.296 8.066 34.091 1.00 31.11 ? 977 ARG A C 1 \nATOM 2072 O O . ARG A 1 282 ? 20.400 7.567 34.314 1.00 33.00 ? 977 ARG A O 1 \nATOM 2073 C CB . ARG A 1 282 ? 17.407 6.406 34.264 1.00 34.26 ? 977 ARG A CB 1 \nATOM 2074 C CG . ARG A 1 282 ? 18.376 5.295 33.864 1.00 37.35 ? 977 ARG A CG 1 \nATOM 2075 C CD . ARG A 1 282 ? 17.640 4.019 33.468 1.00 37.91 ? 977 ARG A CD 1 \nATOM 2076 N NE . ARG A 1 282 ? 18.559 3.054 32.871 1.00 44.21 ? 977 ARG A NE 1 \nATOM 2077 C CZ . ARG A 1 282 ? 18.200 1.870 32.373 1.00 44.10 ? 977 ARG A CZ 1 \nATOM 2078 N NH1 . ARG A 1 282 ? 19.118 1.072 31.849 1.00 45.44 ? 977 ARG A NH1 1 \nATOM 2079 N NH2 . ARG A 1 282 ? 16.927 1.491 32.383 1.00 39.62 ? 977 ARG A NH2 1 \nATOM 2080 N N . TYR A 1 283 ? 19.101 9.012 33.169 1.00 30.04 ? 978 TYR A N 1 \nATOM 2081 C CA . TYR A 1 283 ? 20.096 9.309 32.151 1.00 29.52 ? 978 TYR A CA 1 \nATOM 2082 C C . TYR A 1 283 ? 20.825 10.623 32.359 1.00 26.99 ? 978 TYR A C 1 \nATOM 2083 O O . TYR A 1 283 ? 21.978 10.767 31.933 1.00 27.46 ? 978 TYR A O 1 \nATOM 2084 C CB . TYR A 1 283 ? 19.438 9.224 30.760 1.00 27.56 ? 978 TYR A CB 1 \nATOM 2085 C CG . TYR A 1 283 ? 18.989 7.810 30.480 1.00 28.05 ? 978 TYR A CG 1 \nATOM 2086 C CD1 . TYR A 1 283 ? 17.645 7.459 30.559 1.00 26.43 ? 978 TYR A CD1 1 \nATOM 2087 C CD2 . TYR A 1 283 ? 19.916 6.815 30.170 1.00 31.82 ? 978 TYR A CD2 1 \nATOM 2088 C CE1 . TYR A 1 283 ? 17.230 6.162 30.336 1.00 28.54 ? 978 TYR A CE1 1 \nATOM 2089 C CE2 . TYR A 1 283 ? 19.506 5.513 29.934 1.00 33.02 ? 978 TYR A CE2 1 \nATOM 2090 C CZ . TYR A 1 283 ? 18.161 5.197 30.018 1.00 36.15 ? 978 TYR A CZ 1 \nATOM 2091 O OH . TYR A 1 283 ? 17.746 3.910 29.791 1.00 37.21 ? 978 TYR A OH 1 \nATOM 2092 N N . LEU A 1 284 ? 20.167 11.567 33.032 1.00 27.26 ? 979 LEU A N 1 \nATOM 2093 C CA . LEU A 1 284 ? 20.808 12.821 33.410 1.00 27.57 ? 979 LEU A CA 1 \nATOM 2094 C C . LEU A 1 284 ? 20.629 13.051 34.895 1.00 30.19 ? 979 LEU A C 1 \nATOM 2095 O O . LEU A 1 284 ? 19.525 12.875 35.413 1.00 30.43 ? 979 LEU A O 1 \nATOM 2096 C CB . LEU A 1 284 ? 20.222 13.998 32.637 1.00 27.75 ? 979 LEU A CB 1 \nATOM 2097 C CG . LEU A 1 284 ? 20.303 13.959 31.103 1.00 25.78 ? 979 LEU A CG 1 \nATOM 2098 C CD1 . LEU A 1 284 ? 19.543 15.125 30.473 1.00 28.32 ? 979 LEU A CD1 1 \nATOM 2099 C CD2 . LEU A 1 284 ? 21.743 13.934 30.623 1.00 27.48 ? 979 LEU A CD2 1 \nATOM 2100 N N . VAL A 1 285 ? 21.711 13.459 35.552 1.00 29.18 ? 980 VAL A N 1 \nATOM 2101 C CA . VAL A 1 285 ? 21.733 13.670 37.020 1.00 28.72 ? 980 VAL A CA 1 \nATOM 2102 C C . VAL A 1 285 ? 21.823 15.174 37.281 1.00 30.86 ? 980 VAL A C 1 \nATOM 2103 O O . VAL A 1 285 ? 22.898 15.774 37.163 1.00 33.39 ? 980 VAL A O 1 \nATOM 2104 C CB . VAL A 1 285 ? 22.904 12.907 37.651 1.00 30.87 ? 980 VAL A CB 1 \nATOM 2105 C CG1 . VAL A 1 285 ? 22.978 13.118 39.175 1.00 35.09 ? 980 VAL A CG1 1 \nATOM 2106 C CG2 . VAL A 1 285 ? 22.781 11.413 37.332 1.00 36.06 ? 980 VAL A CG2 1 \nATOM 2107 N N . ILE A 1 286 ? 20.678 15.774 37.585 1.00 30.91 ? 981 ILE A N 1 \nATOM 2108 C CA . ILE A 1 286 ? 20.572 17.227 37.766 1.00 33.39 ? 981 ILE A CA 1 \nATOM 2109 C C . ILE A 1 286 ? 20.065 17.520 39.180 1.00 38.62 ? 981 ILE A C 1 \nATOM 2110 O O . ILE A 1 286 ? 18.990 17.061 39.574 1.00 37.37 ? 981 ILE A O 1 \nATOM 2111 C CB . ILE A 1 286 ? 19.649 17.883 36.705 1.00 34.82 ? 981 ILE A CB 1 \nATOM 2112 C CG1 . ILE A 1 286 ? 20.233 17.684 35.300 1.00 35.69 ? 981 ILE A CG1 1 \nATOM 2113 C CG2 . ILE A 1 286 ? 19.471 19.378 36.963 1.00 38.79 ? 981 ILE A CG2 1 \nATOM 2114 C CD1 . ILE A 1 286 ? 19.255 18.014 34.169 1.00 31.05 ? 981 ILE A CD1 1 \nATOM 2115 N N . GLN A 1 287 ? 20.861 18.283 39.922 1.00 40.65 ? 982 GLN A N 1 \nATOM 2116 C CA . GLN A 1 287 ? 20.504 18.740 41.264 1.00 44.27 ? 982 GLN A CA 1 \nATOM 2117 C C . GLN A 1 287 ? 19.153 19.458 41.250 1.00 41.93 ? 982 GLN A C 1 \nATOM 2118 O O . GLN A 1 287 ? 18.977 20.433 40.518 1.00 44.92 ? 982 GLN A O 1 \nATOM 2119 C CB . GLN A 1 287 ? 21.587 19.688 41.798 1.00 47.75 ? 982 GLN A CB 1 \nATOM 2120 C CG . GLN A 1 287 ? 23.019 19.156 41.687 1.00 55.80 ? 982 GLN A CG 1 \nATOM 2121 C CD . GLN A 1 287 ? 24.064 20.130 42.222 1.00 65.79 ? 982 GLN A CD 1 \nATOM 2122 O OE1 . GLN A 1 287 ? 25.028 20.461 41.530 1.00 69.10 ? 982 GLN A OE1 1 \nATOM 2123 N NE2 . GLN A 1 287 ? 23.876 20.591 43.459 1.00 69.33 ? 982 GLN A NE2 1 \nATOM 2124 N N . GLY A 1 288 ? 18.202 18.957 42.039 1.00 63.94 ? 983 GLY A N 1 \nATOM 2125 C CA . GLY A 1 288 ? 16.881 19.578 42.181 1.00 61.11 ? 983 GLY A CA 1 \nATOM 2126 C C . GLY A 1 288 ? 16.034 19.522 40.920 1.00 57.00 ? 983 GLY A C 1 \nATOM 2127 O O . GLY A 1 288 ? 15.239 20.427 40.649 1.00 55.57 ? 983 GLY A O 1 \nATOM 2128 N N . ASP A 1 289 ? 16.202 18.444 40.160 1.00 53.19 ? 984 ASP A N 1 \nATOM 2129 C CA . ASP A 1 289 ? 15.492 18.237 38.900 1.00 52.21 ? 984 ASP A CA 1 \nATOM 2130 C C . ASP A 1 289 ? 13.986 18.470 39.044 1.00 56.54 ? 984 ASP A C 1 \nATOM 2131 O O . ASP A 1 289 ? 13.374 19.176 38.234 1.00 55.88 ? 984 ASP A O 1 \nATOM 2132 C CB . ASP A 1 289 ? 15.763 16.819 38.401 1.00 49.76 ? 984 ASP A CB 1 \nATOM 2133 C CG . ASP A 1 289 ? 15.577 16.671 36.904 1.00 48.13 ? 984 ASP A CG 1 \nATOM 2134 O OD1 . ASP A 1 289 ? 14.924 17.534 36.280 1.00 42.83 ? 984 ASP A OD1 1 \nATOM 2135 O OD2 . ASP A 1 289 ? 16.083 15.670 36.368 1.00 43.86 ? 984 ASP A OD2 1 \nATOM 2136 N N . GLU A 1 290 ? 13.424 17.908 40.110 1.00 62.76 ? 985 GLU A N 1 \nATOM 2137 C CA . GLU A 1 290 ? 11.987 17.911 40.387 1.00 68.42 ? 985 GLU A CA 1 \nATOM 2138 C C . GLU A 1 290 ? 11.317 19.294 40.405 1.00 68.70 ? 985 GLU A C 1 \nATOM 2139 O O . GLU A 1 290 ? 10.205 19.454 39.896 1.00 70.00 ? 985 GLU A O 1 \nATOM 2140 C CB . GLU A 1 290 ? 11.742 17.214 41.730 1.00 73.56 ? 985 GLU A CB 1 \nATOM 2141 C CG . GLU A 1 290 ? 10.577 16.237 41.743 1.00 82.87 ? 985 GLU A CG 1 \nATOM 2142 C CD . GLU A 1 290 ? 10.983 14.829 41.335 1.00 84.63 ? 985 GLU A CD 1 \nATOM 2143 O OE1 . GLU A 1 290 ? 11.802 14.679 40.402 1.00 82.64 ? 985 GLU A OE1 1 \nATOM 2144 O OE2 . GLU A 1 290 ? 10.478 13.866 41.950 1.00 89.38 ? 985 GLU A OE2 1 \nATOM 2145 N N . ARG A 1 291 ? 11.997 20.284 40.980 1.00 68.82 ? 986 ARG A N 1 \nATOM 2146 C CA . ARG A 1 291 ? 11.360 21.555 41.350 1.00 72.35 ? 986 ARG A CA 1 \nATOM 2147 C C . ARG A 1 291 ? 11.629 22.717 40.383 1.00 69.65 ? 986 ARG A C 1 \nATOM 2148 O O . ARG A 1 291 ? 11.726 23.873 40.806 1.00 69.98 ? 986 ARG A O 1 \nATOM 2149 C CB . ARG A 1 291 ? 11.786 21.953 42.770 1.00 77.44 ? 986 ARG A CB 1 \nATOM 2150 C CG . ARG A 1 291 ? 11.307 21.016 43.878 1.00 85.98 ? 986 ARG A CG 1 \nATOM 2151 C CD . ARG A 1 291 ? 12.125 21.221 45.165 1.00 92.31 ? 986 ARG A CD 1 \nATOM 2152 N NE . ARG A 1 291 ? 13.437 20.551 45.092 1.00 95.35 ? 986 ARG A NE 1 \nATOM 2153 C CZ . ARG A 1 291 ? 14.425 20.687 45.990 1.00 96.69 ? 986 ARG A CZ 1 \nATOM 2154 N NH1 . ARG A 1 291 ? 14.274 21.485 47.056 1.00 106.51 ? 986 ARG A NH1 1 \nATOM 2155 N NH2 . ARG A 1 291 ? 15.576 20.023 45.815 1.00 93.79 ? 986 ARG A NH2 1 \nATOM 2156 N N . MET A 1 292 ? 11.727 22.419 39.090 1.00 65.87 ? 987 MET A N 1 \nATOM 2157 C CA . MET A 1 292 ? 12.118 23.441 38.112 1.00 64.03 ? 987 MET A CA 1 \nATOM 2158 C C . MET A 1 292 ? 10.963 24.018 37.288 1.00 64.57 ? 987 MET A C 1 \nATOM 2159 O O . MET A 1 292 ? 10.007 23.313 36.956 1.00 66.75 ? 987 MET A O 1 \nATOM 2160 C CB . MET A 1 292 ? 13.243 22.925 37.214 1.00 59.65 ? 987 MET A CB 1 \nATOM 2161 C CG . MET A 1 292 ? 14.587 22.855 37.926 1.00 59.01 ? 987 MET A CG 1 \nATOM 2162 S SD . MET A 1 292 ? 15.844 22.013 36.958 1.00 55.74 ? 987 MET A SD 1 \nATOM 2163 C CE . MET A 1 292 ? 17.265 22.180 38.037 1.00 55.28 ? 987 MET A CE 1 \nATOM 2164 N N . HIS A 1 293 ? 11.068 25.307 36.965 1.00 63.00 ? 988 HIS A N 1 \nATOM 2165 C CA . HIS A 1 293 ? 10.012 26.024 36.245 1.00 63.79 ? 988 HIS A CA 1 \nATOM 2166 C C . HIS A 1 293 ? 10.566 27.058 35.258 1.00 58.92 ? 988 HIS A C 1 \nATOM 2167 O O . HIS A 1 293 ? 11.368 27.922 35.631 1.00 58.54 ? 988 HIS A O 1 \nATOM 2168 C CB . HIS A 1 293 ? 9.041 26.691 37.233 1.00 69.32 ? 988 HIS A CB 1 \nATOM 2169 C CG . HIS A 1 293 ? 9.710 27.554 38.261 1.00 75.75 ? 988 HIS A CG 1 \nATOM 2170 N ND1 . HIS A 1 293 ? 10.254 27.046 39.422 1.00 80.36 ? 988 HIS A ND1 1 \nATOM 2171 C CD2 . HIS A 1 293 ? 9.913 28.893 38.307 1.00 77.84 ? 988 HIS A CD2 1 \nATOM 2172 C CE1 . HIS A 1 293 ? 10.766 28.033 40.136 1.00 84.20 ? 988 HIS A CE1 1 \nATOM 2173 N NE2 . HIS A 1 293 ? 10.573 29.164 39.482 1.00 81.62 ? 988 HIS A NE2 1 \nATOM 2174 N N . LEU A 1 294 ? 10.134 26.967 34.003 1.00 55.32 ? 989 LEU A N 1 \nATOM 2175 C CA . LEU A 1 294 ? 10.552 27.933 32.979 1.00 50.64 ? 989 LEU A CA 1 \nATOM 2176 C C . LEU A 1 294 ? 9.452 28.960 32.679 1.00 51.25 ? 989 LEU A C 1 \nATOM 2177 O O . LEU A 1 294 ? 8.265 28.612 32.650 1.00 53.57 ? 989 LEU A O 1 \nATOM 2178 C CB . LEU A 1 294 ? 11.008 27.213 31.702 1.00 47.91 ? 989 LEU A CB 1 \nATOM 2179 C CG . LEU A 1 294 ? 12.258 26.337 31.834 1.00 42.36 ? 989 LEU A CG 1 \nATOM 2180 C CD1 . LEU A 1 294 ? 12.313 25.306 30.712 1.00 48.30 ? 989 LEU A CD1 1 \nATOM 2181 C CD2 . LEU A 1 294 ? 13.535 27.184 31.891 1.00 39.38 ? 989 LEU A CD2 1 \nATOM 2182 N N . PRO A 1 295 ? 9.841 30.235 32.468 1.00 49.05 ? 990 PRO A N 1 \nATOM 2183 C CA . PRO A 1 295 ? 8.872 31.311 32.226 1.00 49.95 ? 990 PRO A CA 1 \nATOM 2184 C C . PRO A 1 295 ? 7.966 31.056 31.017 1.00 49.78 ? 990 PRO A C 1 \nATOM 2185 O O . PRO A 1 295 ? 8.440 30.604 29.964 1.00 45.39 ? 990 PRO A O 1 \nATOM 2186 C CB . PRO A 1 295 ? 9.765 32.531 31.960 1.00 47.78 ? 990 PRO A CB 1 \nATOM 2187 C CG . PRO A 1 295 ? 11.024 32.240 32.675 1.00 48.55 ? 990 PRO A CG 1 \nATOM 2188 C CD . PRO A 1 295 ? 11.222 30.752 32.511 1.00 47.28 ? 990 PRO A CD 1 \nATOM 2189 N N . SER A 1 296 ? 6.674 31.341 31.194 1.00 51.31 ? 991 SER A N 1 \nATOM 2190 C CA . SER A 1 296 ? 5.681 31.308 30.120 1.00 52.12 ? 991 SER A CA 1 \nATOM 2191 C C . SER A 1 296 ? 5.778 32.589 29.273 1.00 48.61 ? 991 SER A C 1 \nATOM 2192 O O . SER A 1 296 ? 6.555 33.491 29.612 1.00 44.83 ? 991 SER A O 1 \nATOM 2193 C CB . SER A 1 296 ? 4.284 31.184 30.726 1.00 58.09 ? 991 SER A CB 1 \nATOM 2194 O OG . SER A 1 296 ? 4.003 32.292 31.565 1.00 63.03 ? 991 SER A OG 1 \nATOM 2195 N N . PRO A 1 297 ? 5.009 32.676 28.164 1.00 49.21 ? 992 PRO A N 1 \nATOM 2196 C CA . PRO A 1 297 ? 4.999 33.947 27.427 1.00 48.88 ? 992 PRO A CA 1 \nATOM 2197 C C . PRO A 1 297 ? 4.747 35.183 28.312 1.00 50.58 ? 992 PRO A C 1 \nATOM 2198 O O . PRO A 1 297 ? 5.455 36.188 28.175 1.00 48.32 ? 992 PRO A O 1 \nATOM 2199 C CB . PRO A 1 297 ? 3.869 33.754 26.416 1.00 51.49 ? 992 PRO A CB 1 \nATOM 2200 C CG . PRO A 1 297 ? 3.882 32.290 26.129 1.00 54.36 ? 992 PRO A CG 1 \nATOM 2201 C CD . PRO A 1 297 ? 4.359 31.596 27.392 1.00 53.86 ? 992 PRO A CD 1 \nATOM 2202 N N . THR A 1 298 ? 3.782 35.095 29.228 1.00 55.57 ? 993 THR A N 1 \nATOM 2203 C CA . THR A 1 298 ? 3.430 36.234 30.086 1.00 57.96 ? 993 THR A CA 1 \nATOM 2204 C C . THR A 1 298 ? 4.541 36.658 31.065 1.00 56.20 ? 993 THR A C 1 \nATOM 2205 O O . THR A 1 298 ? 4.673 37.844 31.377 1.00 57.04 ? 993 THR A O 1 \nATOM 2206 C CB . THR A 1 298 ? 2.089 36.015 30.854 1.00 65.63 ? 993 THR A CB 1 \nATOM 2207 O OG1 . THR A 1 298 ? 2.180 34.854 31.690 1.00 69.79 ? 993 THR A OG1 1 \nATOM 2208 C CG2 . THR A 1 298 ? 0.921 35.853 29.880 1.00 67.49 ? 993 THR A CG2 1 \nATOM 2209 N N . ASP A 1 299 ? 5.335 35.695 31.536 1.00 52.66 ? 994 ASP A N 1 \nATOM 2210 C CA . ASP A 1 299 ? 6.407 35.971 32.503 1.00 53.07 ? 994 ASP A CA 1 \nATOM 2211 C C . ASP A 1 299 ? 7.799 36.172 31.886 1.00 48.16 ? 994 ASP A C 1 \nATOM 2212 O O . ASP A 1 299 ? 8.716 36.654 32.562 1.00 47.39 ? 994 ASP A O 1 \nATOM 2213 C CB . ASP A 1 299 ? 6.478 34.864 33.564 1.00 55.01 ? 994 ASP A CB 1 \nATOM 2214 C CG . ASP A 1 299 ? 5.448 35.034 34.668 1.00 62.57 ? 994 ASP A CG 1 \nATOM 2215 O OD1 . ASP A 1 299 ? 4.905 36.149 34.842 1.00 66.88 ? 994 ASP A OD1 1 \nATOM 2216 O OD2 . ASP A 1 299 ? 5.189 34.040 35.377 1.00 67.64 ? 994 ASP A OD2 1 \nATOM 2217 N N . SER A 1 300 ? 7.953 35.798 30.615 1.00 44.69 ? 995 SER A N 1 \nATOM 2218 C CA . SER A 1 300 ? 9.246 35.868 29.929 1.00 40.74 ? 995 SER A CA 1 \nATOM 2219 C C . SER A 1 300 ? 9.666 37.300 29.563 1.00 41.94 ? 995 SER A C 1 \nATOM 2220 O O . SER A 1 300 ? 9.027 37.938 28.729 1.00 40.94 ? 995 SER A O 1 \nATOM 2221 C CB . SER A 1 300 ? 9.211 35.004 28.670 1.00 40.72 ? 995 SER A CB 1 \nATOM 2222 O OG . SER A 1 300 ? 10.419 35.118 27.924 1.00 38.52 ? 995 SER A OG 1 \nATOM 2223 N N . ASN A 1 301 ? 10.739 37.795 30.186 1.00 42.19 ? 996 ASN A N 1 \nATOM 2224 C CA . ASN A 1 301 ? 11.340 39.087 29.811 1.00 43.13 ? 996 ASN A CA 1 \nATOM 2225 C C . ASN A 1 301 ? 11.647 39.156 28.312 1.00 40.41 ? 996 ASN A C 1 \nATOM 2226 O O . ASN A 1 301 ? 11.394 40.176 27.674 1.00 36.29 ? 996 ASN A O 1 \nATOM 2227 C CB . ASN A 1 301 ? 12.660 39.305 30.554 1.00 47.33 ? 996 ASN A CB 1 \nATOM 2228 C CG . ASN A 1 301 ? 12.484 39.538 32.041 1.00 54.42 ? 996 ASN A CG 1 \nATOM 2229 O OD1 . ASN A 1 301 ? 11.427 39.970 32.511 1.00 63.63 ? 996 ASN A OD1 1 \nATOM 2230 N ND2 . ASN A 1 301 ? 13.543 39.274 32.792 1.00 58.50 ? 996 ASN A ND2 1 \nATOM 2231 N N . PHE A 1 302 ? 12.221 38.072 27.779 1.00 38.21 ? 997 PHE A N 1 \nATOM 2232 C CA . PHE A 1 302 ? 12.628 37.983 26.374 1.00 37.36 ? 997 PHE A CA 1 \nATOM 2233 C C . PHE A 1 302 ? 11.422 38.039 25.438 1.00 36.99 ? 997 PHE A C 1 \nATOM 2234 O O . PHE A 1 302 ? 11.405 38.829 24.498 1.00 38.07 ? 997 PHE A O 1 \nATOM 2235 C CB . PHE A 1 302 ? 13.438 36.699 26.129 1.00 38.60 ? 997 PHE A CB 1 \nATOM 2236 C CG . PHE A 1 302 ? 14.221 36.690 24.832 1.00 35.43 ? 997 PHE A CG 1 \nATOM 2237 C CD1 . PHE A 1 302 ? 13.619 36.307 23.633 1.00 33.94 ? 997 PHE A CD1 1 \nATOM 2238 C CD2 . PHE A 1 302 ? 15.572 37.031 24.817 1.00 41.49 ? 997 PHE A CD2 1 \nATOM 2239 C CE1 . PHE A 1 302 ? 14.342 36.283 22.433 1.00 32.07 ? 997 PHE A CE1 1 \nATOM 2240 C CE2 . PHE A 1 302 ? 16.305 37.004 23.623 1.00 42.20 ? 997 PHE A CE2 1 \nATOM 2241 C CZ . PHE A 1 302 ? 15.688 36.628 22.431 1.00 36.55 ? 997 PHE A CZ 1 \nATOM 2242 N N . TYR A 1 303 ? 10.420 37.197 25.690 1.00 34.91 ? 998 TYR A N 1 \nATOM 2243 C CA . TYR A 1 303 ? 9.186 37.220 24.913 1.00 34.64 ? 998 TYR A CA 1 \nATOM 2244 C C . TYR A 1 303 ? 8.570 38.631 24.919 1.00 37.57 ? 998 TYR A C 1 \nATOM 2245 O O . TYR A 1 303 ? 8.198 39.159 23.866 1.00 38.27 ? 998 TYR A O 1 \nATOM 2246 C CB . TYR A 1 303 ? 8.182 36.210 25.479 1.00 35.19 ? 998 TYR A CB 1 \nATOM 2247 C CG . TYR A 1 303 ? 6.912 36.053 24.661 1.00 35.62 ? 998 TYR A CG 1 \nATOM 2248 C CD1 . TYR A 1 303 ? 6.732 34.961 23.822 1.00 34.42 ? 998 TYR A CD1 1 \nATOM 2249 C CD2 . TYR A 1 303 ? 5.885 36.999 24.737 1.00 38.35 ? 998 TYR A CD2 1 \nATOM 2250 C CE1 . TYR A 1 303 ? 5.580 34.820 23.066 1.00 42.43 ? 998 TYR A CE1 1 \nATOM 2251 C CE2 . TYR A 1 303 ? 4.730 36.867 23.988 1.00 41.54 ? 998 TYR A CE2 1 \nATOM 2252 C CZ . TYR A 1 303 ? 4.581 35.774 23.153 1.00 44.15 ? 998 TYR A CZ 1 \nATOM 2253 O OH . TYR A 1 303 ? 3.430 35.635 22.412 1.00 49.03 ? 998 TYR A OH 1 \nATOM 2254 N N . ARG A 1 304 ? 8.449 39.216 26.108 1.00 34.57 ? 999 ARG A N 1 \nATOM 2255 C CA . ARG A 1 304 ? 7.933 40.574 26.266 1.00 40.26 ? 999 ARG A CA 1 \nATOM 2256 C C . ARG A 1 304 ? 8.786 41.599 25.508 1.00 40.71 ? 999 ARG A C 1 \nATOM 2257 O O . ARG A 1 304 ? 8.250 42.509 24.863 1.00 41.07 ? 999 ARG A O 1 \nATOM 2258 C CB . ARG A 1 304 ? 7.899 40.960 27.746 1.00 42.63 ? 999 ARG A CB 1 \nATOM 2259 C CG . ARG A 1 304 ? 6.848 40.268 28.601 1.00 53.73 ? 999 ARG A CG 1 \nATOM 2260 C CD . ARG A 1 304 ? 7.222 40.428 30.078 1.00 64.02 ? 999 ARG A CD 1 \nATOM 2261 N NE . ARG A 1 304 ? 6.125 40.130 30.998 1.00 74.47 ? 999 ARG A NE 1 \nATOM 2262 C CZ . ARG A 1 304 ? 5.339 41.043 31.569 1.00 80.09 ? 999 ARG A CZ 1 \nATOM 2263 N NH1 . ARG A 1 304 ? 4.373 40.661 32.393 1.00 84.29 ? 999 ARG A NH1 1 \nATOM 2264 N NH2 . ARG A 1 304 ? 5.510 42.338 31.321 1.00 82.21 ? 999 ARG A NH2 1 \nATOM 2265 N N . ALA A 1 305 ? 10.111 41.455 25.608 1.00 41.06 ? 1000 ALA A N 1 \nATOM 2266 C CA . ALA A 1 305 ? 11.048 42.360 24.944 1.00 45.17 ? 1000 ALA A CA 1 \nATOM 2267 C C . ALA A 1 305 ? 10.811 42.385 23.438 1.00 46.82 ? 1000 ALA A C 1 \nATOM 2268 O O . ALA A 1 305 ? 10.853 43.449 22.816 1.00 49.27 ? 1000 ALA A O 1 \nATOM 2269 C CB . ALA A 1 305 ? 12.472 41.973 25.246 1.00 42.07 ? 1000 ALA A CB 1 \nATOM 2270 N N . LEU A 1 306 ? 10.541 41.213 22.868 1.00 44.48 ? 1001 LEU A N 1 \nATOM 2271 C CA . LEU A 1 306 ? 10.182 41.115 21.462 1.00 46.96 ? 1001 LEU A CA 1 \nATOM 2272 C C . LEU A 1 306 ? 8.762 41.643 21.186 1.00 50.31 ? 1001 LEU A C 1 \nATOM 2273 O O . LEU A 1 306 ? 8.587 42.537 20.357 1.00 52.89 ? 1001 LEU A O 1 \nATOM 2274 C CB . LEU A 1 306 ? 10.366 39.681 20.949 1.00 44.73 ? 1001 LEU A CB 1 \nATOM 2275 C CG . LEU A 1 306 ? 11.755 39.295 20.400 1.00 41.97 ? 1001 LEU A CG 1 \nATOM 2276 C CD1 . LEU A 1 306 ? 12.848 39.408 21.443 1.00 48.31 ? 1001 LEU A CD1 1 \nATOM 2277 C CD2 . LEU A 1 306 ? 11.783 37.883 19.818 1.00 40.91 ? 1001 LEU A CD2 1 \nATOM 2278 N N . MET A 1 307 ? 7.763 41.114 21.898 1.00 51.06 ? 1002 MET A N 1 \nATOM 2279 C CA . MET A 1 307 ? 6.350 41.323 21.525 1.00 54.08 ? 1002 MET A CA 1 \nATOM 2280 C C . MET A 1 307 ? 5.647 42.555 22.100 1.00 56.25 ? 1002 MET A C 1 \nATOM 2281 O O . MET A 1 307 ? 4.771 43.126 21.446 1.00 59.05 ? 1002 MET A O 1 \nATOM 2282 C CB . MET A 1 307 ? 5.520 40.065 21.813 1.00 53.49 ? 1002 MET A CB 1 \nATOM 2283 C CG . MET A 1 307 ? 5.994 38.823 21.071 1.00 52.24 ? 1002 MET A CG 1 \nATOM 2284 S SD . MET A 1 307 ? 6.377 39.125 19.328 1.00 56.40 ? 1002 MET A SD 1 \nATOM 2285 C CE . MET A 1 307 ? 6.344 37.449 18.693 1.00 59.17 ? 1002 MET A CE 1 \nATOM 2286 N N . ASP A 1 308 ? 6.013 42.956 23.314 1.00 58.66 ? 1003 ASP A N 1 \nATOM 2287 C CA . ASP A 1 308 ? 5.395 44.119 23.953 1.00 62.87 ? 1003 ASP A CA 1 \nATOM 2288 C C . ASP A 1 308 ? 6.191 45.388 23.665 1.00 64.52 ? 1003 ASP A C 1 \nATOM 2289 O O . ASP A 1 308 ? 5.841 46.167 22.777 1.00 65.43 ? 1003 ASP A O 1 \nATOM 2290 C CB . ASP A 1 308 ? 5.266 43.905 25.468 1.00 65.48 ? 1003 ASP A CB 1 \nATOM 2291 C CG . ASP A 1 308 ? 4.418 42.685 25.829 1.00 68.31 ? 1003 ASP A CG 1 \nATOM 2292 O OD1 . ASP A 1 308 ? 4.101 41.864 24.937 1.00 72.17 ? 1003 ASP A OD1 1 \nATOM 2293 O OD2 . ASP A 1 308 ? 4.070 42.547 27.020 1.00 73.98 ? 1003 ASP A OD2 1 \nATOM 2294 N N . VAL A 1 315 ? 0.313 41.371 14.526 1.00 61.98 ? 1010 VAL A N 1 \nATOM 2295 C CA . VAL A 1 315 ? -0.987 41.130 15.140 1.00 63.23 ? 1010 VAL A CA 1 \nATOM 2296 C C . VAL A 1 315 ? -1.410 39.672 14.932 1.00 56.60 ? 1010 VAL A C 1 \nATOM 2297 O O . VAL A 1 315 ? -2.185 39.127 15.727 1.00 58.05 ? 1010 VAL A O 1 \nATOM 2298 C CB . VAL A 1 315 ? -2.095 42.089 14.595 1.00 70.74 ? 1010 VAL A CB 1 \nATOM 2299 C CG1 . VAL A 1 315 ? -3.251 42.178 15.574 1.00 82.38 ? 1010 VAL A CG1 1 \nATOM 2300 C CG2 . VAL A 1 315 ? -1.538 43.478 14.326 1.00 72.88 ? 1010 VAL A CG2 1 \nATOM 2301 N N . VAL A 1 316 ? -0.902 39.049 13.866 1.00 50.88 ? 1011 VAL A N 1 \nATOM 2302 C CA . VAL A 1 316 ? -1.262 37.668 13.526 1.00 48.29 ? 1011 VAL A CA 1 \nATOM 2303 C C . VAL A 1 316 ? -0.031 36.788 13.320 1.00 42.90 ? 1011 VAL A C 1 \nATOM 2304 O O . VAL A 1 316 ? 0.790 37.044 12.432 1.00 42.47 ? 1011 VAL A O 1 \nATOM 2305 C CB . VAL A 1 316 ? -2.184 37.597 12.274 1.00 51.45 ? 1011 VAL A CB 1 \nATOM 2306 C CG1 . VAL A 1 316 ? -2.334 36.157 11.777 1.00 51.25 ? 1011 VAL A CG1 1 \nATOM 2307 C CG2 . VAL A 1 316 ? -3.555 38.198 12.579 1.00 61.39 ? 1011 VAL A CG2 1 \nATOM 2308 N N . ASP A 1 317 ? 0.085 35.754 14.150 1.00 42.19 ? 1012 ASP A N 1 \nATOM 2309 C CA . ASP A 1 317 ? 1.151 34.757 14.043 1.00 43.24 ? 1012 ASP A CA 1 \nATOM 2310 C C . ASP A 1 317 ? 1.155 34.079 12.665 1.00 41.86 ? 1012 ASP A C 1 \nATOM 2311 O O . ASP A 1 317 ? 0.091 33.771 12.119 1.00 43.10 ? 1012 ASP A O 1 \nATOM 2312 C CB . ASP A 1 317 ? 0.992 33.714 15.157 1.00 47.95 ? 1012 ASP A CB 1 \nATOM 2313 C CG . ASP A 1 317 ? 2.108 32.683 15.165 1.00 54.44 ? 1012 ASP A CG 1 \nATOM 2314 O OD1 . ASP A 1 317 ? 3.283 33.064 15.357 1.00 63.57 ? 1012 ASP A OD1 1 \nATOM 2315 O OD2 . ASP A 1 317 ? 1.806 31.485 14.991 1.00 62.48 ? 1012 ASP A OD2 1 \nATOM 2316 N N . ALA A 1 318 ? 2.350 33.866 12.106 1.00 39.77 ? 1013 ALA A N 1 \nATOM 2317 C CA . ALA A 1 318 ? 2.501 33.229 10.787 1.00 40.41 ? 1013 ALA A CA 1 \nATOM 2318 C C . ALA A 1 318 ? 1.707 31.928 10.648 1.00 44.34 ? 1013 ALA A C 1 \nATOM 2319 O O . ALA A 1 318 ? 1.132 31.657 9.586 1.00 46.63 ? 1013 ALA A O 1 \nATOM 2320 C CB . ALA A 1 318 ? 3.977 32.990 10.471 1.00 43.02 ? 1013 ALA A CB 1 \nATOM 2321 N N . ASP A 1 319 ? 1.673 31.132 11.716 1.00 46.44 ? 1014 ASP A N 1 \nATOM 2322 C CA . ASP A 1 319 ? 0.911 29.881 11.730 1.00 51.57 ? 1014 ASP A CA 1 \nATOM 2323 C C . ASP A 1 319 ? -0.581 30.115 11.510 1.00 51.56 ? 1014 ASP A C 1 \nATOM 2324 O O . ASP A 1 319 ? -1.207 29.407 10.716 1.00 56.58 ? 1014 ASP A O 1 \nATOM 2325 C CB . ASP A 1 319 ? 1.129 29.113 13.034 1.00 56.31 ? 1014 ASP A CB 1 \nATOM 2326 C CG . ASP A 1 319 ? 2.556 28.643 13.204 1.00 62.95 ? 1014 ASP A CG 1 \nATOM 2327 O OD1 . ASP A 1 319 ? 3.120 28.880 14.293 1.00 66.69 ? 1014 ASP A OD1 1 \nATOM 2328 O OD2 . ASP A 1 319 ? 3.112 28.042 12.257 1.00 64.43 ? 1014 ASP A OD2 1 \nATOM 2329 N N . GLU A 1 320 ? -1.134 31.107 12.212 1.00 49.45 ? 1015 GLU A N 1 \nATOM 2330 C CA . GLU A 1 320 ? -2.541 31.502 12.069 1.00 53.06 ? 1015 GLU A CA 1 \nATOM 2331 C C . GLU A 1 320 ? -2.833 32.063 10.669 1.00 54.61 ? 1015 GLU A C 1 \nATOM 2332 O O . GLU A 1 320 ? -3.883 31.774 10.090 1.00 58.62 ? 1015 GLU A O 1 \nATOM 2333 C CB . GLU A 1 320 ? -2.926 32.515 13.159 1.00 53.98 ? 1015 GLU A CB 1 \nATOM 2334 C CG . GLU A 1 320 ? -4.359 33.086 13.071 1.00 65.64 ? 1015 GLU A CG 1 \nATOM 2335 C CD . GLU A 1 320 ? -5.444 32.133 13.567 1.00 79.87 ? 1015 GLU A CD 1 \nATOM 2336 O OE1 . GLU A 1 320 ? -5.132 31.177 14.311 1.00 83.92 ? 1015 GLU A OE1 1 \nATOM 2337 O OE2 . GLU A 1 320 ? -6.627 32.353 13.220 1.00 87.74 ? 1015 GLU A OE2 1 \nATOM 2338 N N . TYR A 1 321 ? -1.896 32.851 10.136 1.00 50.48 ? 1016 TYR A N 1 \nATOM 2339 C CA . TYR A 1 321 ? -2.013 33.420 8.793 1.00 55.56 ? 1016 TYR A CA 1 \nATOM 2340 C C . TYR A 1 321 ? -2.049 32.331 7.721 1.00 63.46 ? 1016 TYR A C 1 \nATOM 2341 O O . TYR A 1 321 ? -2.864 32.397 6.800 1.00 70.74 ? 1016 TYR A O 1 \nATOM 2342 C CB . TYR A 1 321 ? -0.880 34.420 8.510 1.00 52.47 ? 1016 TYR A CB 1 \nATOM 2343 C CG . TYR A 1 321 ? -0.896 34.994 7.102 1.00 58.64 ? 1016 TYR A CG 1 \nATOM 2344 C CD1 . TYR A 1 321 ? 0.012 34.552 6.136 1.00 64.23 ? 1016 TYR A CD1 1 \nATOM 2345 C CD2 . TYR A 1 321 ? -1.817 35.977 6.734 1.00 63.68 ? 1016 TYR A CD2 1 \nATOM 2346 C CE1 . TYR A 1 321 ? 0.004 35.075 4.839 1.00 71.05 ? 1016 TYR A CE1 1 \nATOM 2347 C CE2 . TYR A 1 321 ? -1.833 36.507 5.441 1.00 71.22 ? 1016 TYR A CE2 1 \nATOM 2348 C CZ . TYR A 1 321 ? -0.919 36.052 4.500 1.00 75.93 ? 1016 TYR A CZ 1 \nATOM 2349 O OH . TYR A 1 321 ? -0.931 36.570 3.219 1.00 86.72 ? 1016 TYR A OH 1 \nATOM 2350 N N . LEU A 1 322 ? -1.162 31.343 7.841 1.00 64.50 ? 1017 LEU A N 1 \nATOM 2351 C CA . LEU A 1 322 ? -1.180 30.168 6.966 1.00 74.87 ? 1017 LEU A CA 1 \nATOM 2352 C C . LEU A 1 322 ? -2.045 29.064 7.570 1.00 78.46 ? 1017 LEU A C 1 \nATOM 2353 O O . LEU A 1 322 ? -2.802 28.390 6.854 1.00 90.12 ? 1017 LEU A O 1 \nATOM 2354 C CB . LEU A 1 322 ? 0.239 29.643 6.714 1.00 77.33 ? 1017 LEU A CB 1 \nATOM 2355 C CG . LEU A 1 322 ? 1.129 30.365 5.693 1.00 81.98 ? 1017 LEU A CG 1 \nATOM 2356 C CD1 . LEU A 1 322 ? 1.939 31.487 6.329 1.00 77.63 ? 1017 LEU A CD1 1 \nATOM 2357 C CD2 . LEU A 1 322 ? 2.059 29.367 5.017 1.00 91.98 ? 1017 LEU A CD2 1 \nHETATM 2358 S S . SO4 B 2 . ? 29.376 32.715 22.033 1.00 48.24 ? 1 SO4 A S 1 \nHETATM 2359 O O1 . SO4 B 2 . ? 30.289 33.474 22.874 1.00 54.70 ? 1 SO4 A O1 1 \nHETATM 2360 O O2 . SO4 B 2 . ? 29.734 32.898 20.636 1.00 49.46 ? 1 SO4 A O2 1 \nHETATM 2361 O O3 . SO4 B 2 . ? 29.479 31.298 22.404 1.00 42.85 ? 1 SO4 A O3 1 \nHETATM 2362 O O4 . SO4 B 2 . ? 28.013 33.167 22.241 1.00 47.28 ? 1 SO4 A O4 1 \nHETATM 2363 S S . SO4 C 2 . ? 13.555 35.423 30.795 1.00 49.78 ? 2 SO4 A S 1 \nHETATM 2364 O O1 . SO4 C 2 . ? 13.708 36.129 29.523 1.00 43.55 ? 2 SO4 A O1 1 \nHETATM 2365 O O2 . SO4 C 2 . ? 13.241 34.023 30.522 1.00 50.72 ? 2 SO4 A O2 1 \nHETATM 2366 O O3 . SO4 C 2 . ? 14.819 35.516 31.531 1.00 55.94 ? 2 SO4 A O3 1 \nHETATM 2367 O O4 . SO4 C 2 . ? 12.465 35.968 31.608 1.00 49.26 ? 2 SO4 A O4 1 \nHETATM 2368 S S . SO4 D 2 . ? 22.433 19.151 -0.308 1.00 53.36 ? 3 SO4 A S 1 \nHETATM 2369 O O1 . SO4 D 2 . ? 23.737 19.489 -0.885 1.00 56.74 ? 3 SO4 A O1 1 \nHETATM 2370 O O2 . SO4 D 2 . ? 22.409 17.728 0.027 1.00 53.82 ? 3 SO4 A O2 1 \nHETATM 2371 O O3 . SO4 D 2 . ? 22.202 19.915 0.910 1.00 43.27 ? 3 SO4 A O3 1 \nHETATM 2372 O O4 . SO4 D 2 . ? 21.412 19.462 -1.317 1.00 50.61 ? 3 SO4 A O4 1 \nHETATM 2373 N N1 . 03P E 3 . ? 14.734 33.559 13.161 1.00 17.98 ? 1023 03P A N1 1 \nHETATM 2374 N N3 . 03P E 3 . ? 20.225 35.775 15.395 1.00 30.57 ? 1023 03P A N3 1 \nHETATM 2375 C C4 . 03P E 3 . ? 15.890 35.034 17.235 1.00 21.42 ? 1023 03P A C4 1 \nHETATM 2376 C C5 . 03P E 3 . ? 14.518 34.854 17.058 1.00 16.61 ? 1023 03P A C5 1 \nHETATM 2377 C C6 . 03P E 3 . ? 18.073 34.788 16.054 1.00 24.01 ? 1023 03P A C6 1 \nHETATM 2378 C C7 . 03P E 3 . ? 18.783 36.032 15.531 1.00 30.17 ? 1023 03P A C7 1 \nHETATM 2379 C C8 . 03P E 3 . ? 20.715 35.001 14.407 1.00 30.73 ? 1023 03P A C8 1 \nHETATM 2380 C C10 . 03P E 3 . ? 17.224 33.527 11.835 1.00 22.66 ? 1023 03P A C10 1 \nHETATM 2381 C C13 . 03P E 3 . ? 17.550 32.921 9.098 1.00 24.10 ? 1023 03P A C13 1 \nHETATM 2382 C C15 . 03P E 3 . ? 18.135 32.543 11.422 1.00 22.75 ? 1023 03P A C15 1 \nHETATM 2383 C C17 . 03P E 3 . ? 18.404 30.743 6.486 1.00 25.76 ? 1023 03P A C17 1 \nHETATM 2384 C C20 . 03P E 3 . ? 16.048 29.394 7.164 1.00 21.17 ? 1023 03P A C20 1 \nHETATM 2385 C C21 . 03P E 3 . ? 16.266 30.695 7.625 1.00 22.70 ? 1023 03P A C21 1 \nHETATM 2386 C C22 . 03P E 3 . ? 14.802 28.623 7.500 1.00 30.16 ? 1023 03P A C22 1 \nHETATM 2387 C C24 . 03P E 3 . ? 24.121 33.228 14.043 1.00 50.94 ? 1023 03P A C24 1 \nHETATM 2388 F F2 . 03P E 3 . ? 13.867 29.356 8.056 1.00 28.73 ? 1023 03P A F2 1 \nHETATM 2389 F F . 03P E 3 . ? 14.283 28.118 6.395 1.00 28.42 ? 1023 03P A F 1 \nHETATM 2390 F F1 . 03P E 3 . ? 15.102 27.632 8.330 1.00 29.29 ? 1023 03P A F1 1 \nHETATM 2391 C C19 . 03P E 3 . ? 17.012 28.782 6.348 1.00 24.27 ? 1023 03P A C19 1 \nHETATM 2392 C C18 . 03P E 3 . ? 18.188 29.452 6.017 1.00 23.60 ? 1023 03P A C18 1 \nHETATM 2393 C C16 . 03P E 3 . ? 17.456 31.366 7.300 1.00 22.06 ? 1023 03P A C16 1 \nHETATM 2394 O O1 . 03P E 3 . ? 17.688 32.640 7.745 1.00 22.89 ? 1023 03P A O1 1 \nHETATM 2395 C C12 . 03P E 3 . ? 16.654 33.895 9.521 1.00 20.40 ? 1023 03P A C12 1 \nHETATM 2396 CL CL . 03P E 3 . ? 15.676 34.766 8.319 1.00 23.88 ? 1023 03P A CL 1 \nHETATM 2397 C C11 . 03P E 3 . ? 16.476 34.203 10.862 1.00 19.04 ? 1023 03P A C11 1 \nHETATM 2398 C C14 . 03P E 3 . ? 18.317 32.250 10.052 1.00 21.43 ? 1023 03P A C14 1 \nHETATM 2399 N N4 . 03P E 3 . ? 17.081 33.810 13.180 1.00 21.11 ? 1023 03P A N4 1 \nHETATM 2400 C C1 . 03P E 3 . ? 15.875 33.886 13.812 1.00 17.88 ? 1023 03P A C1 1 \nHETATM 2401 C C . 03P E 3 . ? 13.519 33.645 13.738 1.00 20.61 ? 1023 03P A C 1 \nHETATM 2402 C C3 . 03P E 3 . ? 15.733 34.309 15.146 1.00 15.94 ? 1023 03P A C3 1 \nHETATM 2403 C C2 . 03P E 3 . ? 14.475 34.412 15.705 1.00 17.43 ? 1023 03P A C2 1 \nHETATM 2404 N N . 03P E 3 . ? 13.371 34.064 15.005 1.00 19.18 ? 1023 03P A N 1 \nHETATM 2405 N N2 . 03P E 3 . ? 16.593 34.740 16.100 1.00 20.76 ? 1023 03P A N2 1 \nHETATM 2406 O O . 03P E 3 . ? 20.014 34.442 13.583 1.00 29.30 ? 1023 03P A O 1 \nHETATM 2407 C C9 . 03P E 3 . ? 22.220 34.825 14.324 1.00 33.39 ? 1023 03P A C9 1 \nHETATM 2408 C C23 . 03P E 3 . ? 22.607 33.386 13.956 1.00 44.14 ? 1023 03P A C23 1 \nHETATM 2409 O O2 . 03P E 3 . ? 22.020 32.500 14.919 1.00 48.73 ? 1023 03P A O2 1 \nHETATM 2410 C C25 . 03P E 3 . ? 22.147 32.956 12.561 1.00 45.99 ? 1023 03P A C25 1 \nHETATM 2411 O O . HOH F 4 . ? 25.885 20.565 10.513 1.00 20.54 ? 4 HOH A O 1 \nHETATM 2412 O O . HOH F 4 . ? 27.606 18.749 7.801 1.00 21.40 ? 5 HOH A O 1 \nHETATM 2413 O O . HOH F 4 . ? 30.634 19.025 9.260 1.00 23.84 ? 6 HOH A O 1 \nHETATM 2414 O O . HOH F 4 . ? 21.597 10.148 9.745 1.00 22.17 ? 7 HOH A O 1 \nHETATM 2415 O O . HOH F 4 . ? 24.003 26.034 6.610 1.00 23.82 ? 8 HOH A O 1 \nHETATM 2416 O O . HOH F 4 . ? 34.527 27.125 15.461 1.00 25.59 ? 9 HOH A O 1 \nHETATM 2417 O O . HOH F 4 . ? 8.640 23.505 8.432 1.00 27.56 ? 10 HOH A O 1 \nHETATM 2418 O O . HOH F 4 . ? 7.086 24.220 11.090 1.00 35.25 ? 11 HOH A O 1 \nHETATM 2419 O O . HOH F 4 . ? 9.470 28.761 10.954 1.00 28.62 ? 12 HOH A O 1 \nHETATM 2420 O O . HOH F 4 . ? 11.462 30.813 11.688 1.00 24.02 ? 13 HOH A O 1 \nHETATM 2421 O O . HOH F 4 . ? 14.722 31.220 11.420 1.00 20.72 ? 14 HOH A O 1 \nHETATM 2422 O O . HOH F 4 . ? 8.422 30.631 8.964 1.00 27.25 ? 15 HOH A O 1 \nHETATM 2423 O O . HOH F 4 . ? 17.038 32.798 23.687 1.00 18.92 ? 16 HOH A O 1 \nHETATM 2424 O O . HOH F 4 . ? 28.491 27.032 22.728 1.00 18.70 ? 17 HOH A O 1 \nHETATM 2425 O O . HOH F 4 . ? 29.728 28.955 21.240 1.00 23.54 ? 18 HOH A O 1 \nHETATM 2426 O O . HOH F 4 . ? 20.661 15.785 7.693 1.00 38.84 ? 19 HOH A O 1 \nHETATM 2427 O O . HOH F 4 . ? 18.327 10.912 2.099 1.00 40.43 ? 20 HOH A O 1 \nHETATM 2428 O O . HOH F 4 . ? 35.425 19.931 14.921 1.00 16.39 ? 21 HOH A O 1 \nHETATM 2429 O O . HOH F 4 . ? 30.580 12.650 5.846 1.00 21.42 ? 22 HOH A O 1 \nHETATM 2430 O O . HOH F 4 . ? 26.115 27.233 18.983 1.00 18.72 ? 23 HOH A O 1 \nHETATM 2431 O O . HOH F 4 . ? 39.220 13.369 25.074 1.00 33.56 ? 24 HOH A O 1 \nHETATM 2432 O O . HOH F 4 . ? 35.404 13.287 29.927 1.00 25.82 ? 25 HOH A O 1 \nHETATM 2433 O O . HOH F 4 . ? 12.846 9.613 35.538 1.00 27.92 ? 26 HOH A O 1 \nHETATM 2434 O O . HOH F 4 . ? 6.886 43.826 16.066 1.00 21.50 ? 27 HOH A O 1 \nHETATM 2435 O O . HOH F 4 . ? 24.447 39.941 18.285 1.00 28.61 ? 28 HOH A O 1 \nHETATM 2436 O O . HOH F 4 . ? 7.400 17.476 3.453 1.00 25.67 ? 29 HOH A O 1 \nHETATM 2437 O O . HOH F 4 . ? 36.246 11.586 9.620 1.00 22.95 ? 30 HOH A O 1 \nHETATM 2438 O O . HOH F 4 . ? 38.916 12.807 6.175 1.00 30.19 ? 31 HOH A O 1 \nHETATM 2439 O O . HOH F 4 . ? 37.009 7.135 15.874 1.00 26.95 ? 32 HOH A O 1 \nHETATM 2440 O O . HOH F 4 . ? 24.771 34.000 25.193 1.00 38.91 ? 33 HOH A O 1 \nHETATM 2441 O O . HOH F 4 . ? 19.571 22.772 35.550 1.00 32.86 ? 34 HOH A O 1 \nHETATM 2442 O O . HOH F 4 . ? 18.275 14.177 37.324 1.00 25.91 ? 35 HOH A O 1 \nHETATM 2443 O O . HOH F 4 . ? 28.016 24.340 12.885 1.00 26.34 ? 36 HOH A O 1 \nHETATM 2444 O O . HOH F 4 . ? 27.971 29.375 18.940 1.00 21.01 ? 37 HOH A O 1 \nHETATM 2445 O O . HOH F 4 . ? 24.968 32.265 10.677 1.00 41.39 ? 38 HOH A O 1 \nHETATM 2446 O O . HOH F 4 . ? 41.701 22.616 12.573 1.00 29.94 ? 39 HOH A O 1 \nHETATM 2447 O O . HOH F 4 . ? 44.894 21.233 13.299 1.00 25.84 ? 40 HOH A O 1 \nHETATM 2448 O O . HOH F 4 . ? 26.589 19.365 32.649 1.00 21.11 ? 41 HOH A O 1 \nHETATM 2449 O O . HOH F 4 . ? 32.393 28.005 27.896 1.00 27.31 ? 42 HOH A O 1 \nHETATM 2450 O O . HOH F 4 . ? 34.701 8.341 7.501 1.00 39.42 ? 43 HOH A O 1 \nHETATM 2451 O O . HOH F 4 . ? 34.667 10.850 30.900 1.00 30.45 ? 44 HOH A O 1 \nHETATM 2452 O O . HOH F 4 . ? 18.140 9.178 9.632 1.00 21.76 ? 45 HOH A O 1 \nHETATM 2453 O O . HOH F 4 . ? 8.745 15.085 13.031 1.00 30.92 ? 46 HOH A O 1 \nHETATM 2454 O O . HOH F 4 . ? 9.791 15.673 22.345 1.00 36.36 ? 47 HOH A O 1 \nHETATM 2455 O O . HOH F 4 . ? 17.261 33.321 26.472 1.00 24.78 ? 48 HOH A O 1 \nHETATM 2456 O O . HOH F 4 . ? 32.527 29.087 20.541 1.00 27.63 ? 49 HOH A O 1 \nHETATM 2457 O O . HOH F 4 . ? 35.849 21.764 25.717 1.00 29.94 ? 50 HOH A O 1 \nHETATM 2458 O O . HOH F 4 . ? 38.588 8.773 20.009 1.00 39.40 ? 51 HOH A O 1 \nHETATM 2459 O O . HOH F 4 . ? 27.060 21.465 34.368 1.00 30.45 ? 52 HOH A O 1 \nHETATM 2460 O O . HOH F 4 . ? 36.071 5.506 13.650 1.00 25.95 ? 53 HOH A O 1 \nHETATM 2461 O O . HOH F 4 . ? 38.570 12.119 8.500 1.00 28.33 ? 54 HOH A O 1 \nHETATM 2462 O O . HOH F 4 . ? 26.424 28.069 31.014 1.00 39.19 ? 55 HOH A O 1 \nHETATM 2463 O O . HOH F 4 . ? 24.876 13.146 2.164 1.00 27.97 ? 56 HOH A O 1 \nHETATM 2464 O O . HOH F 4 . ? 36.074 22.973 5.332 1.00 35.94 ? 57 HOH A O 1 \nHETATM 2465 O O . HOH F 4 . ? 28.474 20.141 9.981 1.00 32.92 ? 58 HOH A O 1 \nHETATM 2466 O O . HOH F 4 . ? 34.135 24.970 27.505 1.00 40.47 ? 59 HOH A O 1 \nHETATM 2467 O O . HOH F 4 . ? 12.202 4.692 21.606 1.00 24.96 ? 60 HOH A O 1 \nHETATM 2468 O O . HOH F 4 . ? 11.634 13.161 11.214 1.00 21.34 ? 61 HOH A O 1 \nHETATM 2469 O O . HOH F 4 . ? 9.126 15.064 19.959 1.00 33.10 ? 62 HOH A O 1 \nHETATM 2470 O O . HOH F 4 . ? 40.026 9.778 16.756 1.00 33.97 ? 63 HOH A O 1 \nHETATM 2471 O O . HOH F 4 . ? 4.885 20.742 10.069 1.00 31.27 ? 64 HOH A O 1 \nHETATM 2472 O O . HOH F 4 . ? 24.645 10.799 4.596 1.00 28.93 ? 65 HOH A O 1 \nHETATM 2473 O O . HOH F 4 . ? 15.057 8.876 7.266 1.00 35.94 ? 66 HOH A O 1 \nHETATM 2474 O O . HOH F 4 . ? 9.177 13.565 4.846 1.00 30.32 ? 67 HOH A O 1 \nHETATM 2475 O O . HOH F 4 . ? 42.977 22.122 9.673 1.00 42.47 ? 68 HOH A O 1 \nHETATM 2476 O O . HOH F 4 . ? 23.108 9.229 6.562 1.00 25.61 ? 69 HOH A O 1 \nHETATM 2477 O O . HOH F 4 . ? 9.907 10.710 13.868 1.00 40.06 ? 70 HOH A O 1 \nHETATM 2478 O O . HOH F 4 . ? 7.159 16.545 8.530 1.00 25.07 ? 71 HOH A O 1 \nHETATM 2479 O O . HOH F 4 . ? 5.476 35.891 -4.769 1.00 26.06 ? 72 HOH A O 1 \nHETATM 2480 O O . HOH F 4 . ? 20.324 9.442 3.431 1.00 31.97 ? 73 HOH A O 1 \nHETATM 2481 O O . HOH F 4 . ? 11.065 30.676 29.211 1.00 28.35 ? 74 HOH A O 1 \nHETATM 2482 O O . HOH F 4 . ? 24.334 5.002 24.888 1.00 31.36 ? 75 HOH A O 1 \nHETATM 2483 O O . HOH F 4 . ? 26.332 29.958 12.270 1.00 35.80 ? 76 HOH A O 1 \nHETATM 2484 O O . HOH F 4 . ? 24.691 28.863 8.385 1.00 31.87 ? 77 HOH A O 1 \nHETATM 2485 O O . HOH F 4 . ? 19.815 31.378 14.425 1.00 40.71 ? 78 HOH A O 1 \nHETATM 2486 O O . HOH F 4 . ? 28.729 8.776 5.454 1.00 25.64 ? 79 HOH A O 1 \nHETATM 2487 O O . HOH F 4 . ? 26.409 6.029 6.710 1.00 33.89 ? 80 HOH A O 1 \nHETATM 2488 O O . HOH F 4 . ? 26.318 15.183 0.566 1.00 36.32 ? 81 HOH A O 1 \nHETATM 2489 O O . HOH F 4 . ? 26.635 9.435 3.713 1.00 35.95 ? 82 HOH A O 1 \nHETATM 2490 O O . HOH F 4 . ? 41.546 18.070 24.410 1.00 33.43 ? 83 HOH A O 1 \nHETATM 2491 O O . HOH F 4 . ? 15.405 34.257 27.882 1.00 30.18 ? 84 HOH A O 1 \nHETATM 2492 O O . HOH F 4 . ? 12.068 33.312 28.295 1.00 24.17 ? 85 HOH A O 1 \nHETATM 2493 O O . HOH F 4 . ? 4.653 35.177 13.305 1.00 26.09 ? 86 HOH A O 1 \nHETATM 2494 O O . HOH F 4 . ? 5.394 31.773 2.335 1.00 31.84 ? 87 HOH A O 1 \nHETATM 2495 O O . HOH F 4 . ? 6.199 29.481 9.911 1.00 43.10 ? 88 HOH A O 1 \nHETATM 2496 O O . HOH F 4 . ? 44.408 7.918 18.480 1.00 41.88 ? 89 HOH A O 1 \nHETATM 2497 O O . HOH F 4 . ? 14.231 2.766 32.628 1.00 33.66 ? 90 HOH A O 1 \nHETATM 2498 O O . HOH F 4 . ? -2.261 34.884 15.873 1.00 27.20 ? 91 HOH A O 1 \nHETATM 2499 O O . HOH F 4 . ? 30.390 17.734 0.351 1.00 34.92 ? 92 HOH A O 1 \nHETATM 2500 O O . HOH F 4 . ? 17.638 47.529 17.740 1.00 26.63 ? 93 HOH A O 1 \nHETATM 2501 O O . HOH F 4 . ? 29.149 22.497 10.996 1.00 37.97 ? 94 HOH A O 1 \nHETATM 2502 O O . HOH F 4 . ? 29.142 27.348 30.560 1.00 35.27 ? 95 HOH A O 1 \nHETATM 2503 O O . HOH F 4 . ? 10.907 6.756 15.697 1.00 40.18 ? 96 HOH A O 1 \nHETATM 2504 O O . HOH F 4 . ? 9.414 10.287 19.777 1.00 36.82 ? 97 HOH A O 1 \nHETATM 2505 O O . HOH F 4 . ? 9.668 9.810 24.632 1.00 32.50 ? 98 HOH A O 1 \nHETATM 2506 O O . HOH F 4 . ? 12.111 8.449 11.759 1.00 44.36 ? 99 HOH A O 1 \nHETATM 2507 O O . HOH F 4 . ? 13.687 33.216 26.181 1.00 30.04 ? 100 HOH A O 1 \nHETATM 2508 O O . HOH F 4 . ? 26.847 19.074 -2.493 1.00 49.46 ? 101 HOH A O 1 \nHETATM 2509 O O . HOH F 4 . ? 13.031 6.882 14.075 1.00 36.73 ? 102 HOH A O 1 \nHETATM 2510 O O . HOH F 4 . ? 34.785 27.610 21.539 1.00 35.69 ? 103 HOH A O 1 \nHETATM 2511 O O . HOH F 4 . ? 37.514 29.846 18.287 1.00 52.05 ? 104 HOH A O 1 \nHETATM 2512 O O . HOH F 4 . ? 11.619 41.824 -4.165 1.00 36.66 ? 105 HOH A O 1 \nHETATM 2513 O O . HOH F 4 . ? 11.804 2.204 27.266 1.00 36.60 ? 106 HOH A O 1 \nHETATM 2514 O O . HOH F 4 . ? 24.236 4.456 21.996 1.00 50.00 ? 107 HOH A O 1 \nHETATM 2515 O O . HOH F 4 . ? 31.716 15.405 -0.964 1.00 51.35 ? 108 HOH A O 1 \nHETATM 2516 O O . HOH F 4 . ? 20.923 33.969 34.353 1.00 45.63 ? 109 HOH A O 1 \nHETATM 2517 O O . HOH F 4 . ? 20.948 3.189 34.239 1.00 39.22 ? 110 HOH A O 1 \nHETATM 2518 O O . HOH F 4 . ? 20.942 12.104 0.008 1.00 50.83 ? 111 HOH A O 1 \nHETATM 2519 O O . HOH F 4 . ? 6.235 21.429 0.443 1.00 43.29 ? 112 HOH A O 1 \nHETATM 2520 O O . HOH F 4 . ? 27.093 32.089 19.162 1.00 36.70 ? 113 HOH A O 1 \nHETATM 2521 O O . HOH F 4 . ? 32.715 20.709 30.317 1.00 60.89 ? 114 HOH A O 1 \nHETATM 2522 O O . HOH F 4 . ? 43.421 29.335 14.616 1.00 37.20 ? 115 HOH A O 1 \nHETATM 2523 O O . HOH F 4 . ? 2.041 18.390 8.088 1.00 51.57 ? 116 HOH A O 1 \nHETATM 2524 O O . HOH F 4 . ? 35.389 26.496 2.516 1.00 44.47 ? 117 HOH A O 1 \nHETATM 2525 O O . HOH F 4 . ? 34.132 24.077 4.295 1.00 38.52 ? 118 HOH A O 1 \nHETATM 2526 O O . HOH F 4 . ? 38.126 20.347 25.485 1.00 38.43 ? 119 HOH A O 1 \nHETATM 2527 O O . HOH F 4 . ? 18.318 3.643 18.427 1.00 33.61 ? 120 HOH A O 1 \nHETATM 2528 O O . HOH F 4 . ? 14.994 0.203 17.664 1.00 41.45 ? 121 HOH A O 1 \nHETATM 2529 O O . HOH F 4 . ? 7.181 12.337 27.216 1.00 49.74 ? 122 HOH A O 1 \nHETATM 2530 O O . HOH F 4 . ? 8.047 7.698 22.289 1.00 48.29 ? 123 HOH A O 1 \nHETATM 2531 O O . HOH F 4 . ? 11.088 14.173 35.219 1.00 60.82 ? 124 HOH A O 1 \nHETATM 2532 O O . HOH F 4 . ? 21.911 14.353 0.689 1.00 35.58 ? 125 HOH A O 1 \nHETATM 2533 O O . HOH F 4 . ? 38.915 18.257 24.365 1.00 47.53 ? 126 HOH A O 1 \nHETATM 2534 O O . HOH F 4 . ? 34.611 9.874 19.346 1.00 22.80 ? 1024 HOH A O 1 \nHETATM 2535 O O . HOH F 4 . ? 34.394 16.159 20.330 1.00 20.64 ? 1025 HOH A O 1 \nHETATM 2536 O O . HOH F 4 . ? 33.827 19.204 16.899 1.00 19.13 ? 1026 HOH A O 1 \n# \nloop_\n_atom_site_anisotrop.id \n_atom_site_anisotrop.type_symbol \n_atom_site_anisotrop.pdbx_label_atom_id \n_atom_site_anisotrop.pdbx_label_alt_id \n_atom_site_anisotrop.pdbx_label_comp_id \n_atom_site_anisotrop.pdbx_label_asym_id \n_atom_site_anisotrop.pdbx_label_seq_id \n_atom_site_anisotrop.pdbx_PDB_ins_code \n_atom_site_anisotrop.U[1][1] \n_atom_site_anisotrop.U[2][2] \n_atom_site_anisotrop.U[3][3] \n_atom_site_anisotrop.U[1][2] \n_atom_site_anisotrop.U[1][3] \n_atom_site_anisotrop.U[2][3] \n_atom_site_anisotrop.pdbx_auth_seq_id \n_atom_site_anisotrop.pdbx_auth_comp_id \n_atom_site_anisotrop.pdbx_auth_asym_id \n_atom_site_anisotrop.pdbx_auth_atom_id \n1 N N . GLN A 6 ? 0.7962 0.7186 0.8098 0.0383 -0.2169 -0.0174 701 GLN A N \n2 C CA . GLN A 6 ? 0.7691 0.7196 0.8112 0.0335 -0.1991 -0.0231 701 GLN A CA \n3 C C . GLN A 6 ? 0.7293 0.6764 0.7390 0.0219 -0.1788 -0.0204 701 GLN A C \n4 O O . GLN A 6 ? 0.7395 0.7030 0.7641 0.0178 -0.1666 -0.0249 701 GLN A O \n5 C CB . GLN A 6 ? 0.7982 0.7547 0.8586 0.0337 -0.2165 -0.0305 701 GLN A CB \n6 C CG . GLN A 6 ? 0.8347 0.8126 0.9507 0.0441 -0.2285 -0.0372 701 GLN A CG \n7 C CD . GLN A 6 ? 0.8527 0.8436 0.9951 0.0412 -0.2400 -0.0458 701 GLN A CD \n8 O OE1 . GLN A 6 ? 0.8636 0.8556 1.0264 0.0479 -0.2650 -0.0512 701 GLN A OE1 \n9 N NE2 . GLN A 6 ? 0.8454 0.8454 0.9883 0.0317 -0.2235 -0.0478 701 GLN A NE2 \n10 N N . ALA A 7 ? 0.6896 0.6156 0.6565 0.0166 -0.1756 -0.0136 702 ALA A N \n11 C CA . ALA A 7 ? 0.6307 0.5558 0.5685 0.0057 -0.1570 -0.0126 702 ALA A CA \n12 C C . ALA A 7 ? 0.5758 0.5257 0.5409 0.0064 -0.1338 -0.0143 702 ALA A C \n13 O O . ALA A 7 ? 0.5326 0.4904 0.5180 0.0123 -0.1275 -0.0119 702 ALA A O \n14 C CB . ALA A 7 ? 0.6575 0.5568 0.5478 -0.0018 -0.1572 -0.0051 702 ALA A CB \n15 N N . LEU A 8 ? 0.5358 0.4959 0.4993 0.0011 -0.1219 -0.0189 703 LEU A N \n16 C CA . LEU A 8 ? 0.4973 0.4764 0.4803 0.0018 -0.1018 -0.0202 703 LEU A CA \n17 C C . LEU A 8 ? 0.4656 0.4417 0.4291 -0.0017 -0.0898 -0.0155 703 LEU A C \n18 O O . LEU A 8 ? 0.4705 0.4562 0.4514 0.0025 -0.0801 -0.0135 703 LEU A O \n19 C CB . LEU A 8 ? 0.5037 0.4901 0.4862 -0.0019 -0.0951 -0.0270 703 LEU A CB \n20 C CG . LEU A 8 ? 0.5354 0.5387 0.5437 0.0009 -0.0797 -0.0292 703 LEU A CG \n21 C CD1 . LEU A 8 ? 0.5716 0.5850 0.6167 0.0068 -0.0799 -0.0272 703 LEU A CD1 \n22 C CD2 . LEU A 8 ? 0.5028 0.5077 0.5100 -0.0014 -0.0784 -0.0369 703 LEU A CD2 \n23 N N . LEU A 9 ? 0.4760 0.4381 0.4022 -0.0103 -0.0904 -0.0140 704 LEU A N \n24 C CA . LEU A 9 ? 0.4397 0.3965 0.3464 -0.0158 -0.0814 -0.0093 704 LEU A CA \n25 C C . LEU A 9 ? 0.4579 0.3894 0.3425 -0.0169 -0.0963 -0.0021 704 LEU A C \n26 O O . LEU A 9 ? 0.4712 0.3823 0.3223 -0.0238 -0.1061 -0.0001 704 LEU A O \n27 C CB . LEU A 9 ? 0.4859 0.4460 0.3678 -0.0266 -0.0689 -0.0128 704 LEU A CB \n28 C CG . LEU A 9 ? 0.4921 0.4477 0.3531 -0.0359 -0.0596 -0.0087 704 LEU A CG \n29 C CD1 . LEU A 9 ? 0.5444 0.5169 0.4307 -0.0311 -0.0487 -0.0089 704 LEU A CD1 \n30 C CD2 . LEU A 9 ? 0.5898 0.5472 0.4228 -0.0487 -0.0491 -0.0132 704 LEU A CD2 \n31 N N . ARG A 10 ? 0.4411 0.3712 0.3419 -0.0096 -0.0987 0.0014 705 ARG A N \n32 C CA . ARG A 10 ? 0.5041 0.4077 0.3863 -0.0081 -0.1146 0.0076 705 ARG A CA \n33 C C . ARG A 10 ? 0.5005 0.3846 0.3432 -0.0209 -0.1098 0.0135 705 ARG A C \n34 O O . ARG A 10 ? 0.4896 0.3852 0.3350 -0.0258 -0.0939 0.0131 705 ARG A O \n35 C CB . ARG A 10 ? 0.4782 0.3871 0.3924 0.0052 -0.1185 0.0074 705 ARG A CB \n36 C CG . ARG A 10 ? 0.5703 0.4937 0.5209 0.0162 -0.1274 0.0021 705 ARG A CG \n37 C CD . ARG A 10 ? 0.6077 0.5509 0.5976 0.0265 -0.1185 -0.0011 705 ARG A CD \n38 N NE . ARG A 10 ? 0.7433 0.7035 0.7714 0.0348 -0.1250 -0.0068 705 ARG A NE \n39 C CZ . ARG A 10 ? 0.7577 0.7142 0.8037 0.0449 -0.1420 -0.0091 705 ARG A CZ \n40 N NH1 . ARG A 10 ? 0.7517 0.6841 0.7778 0.0492 -0.1554 -0.0055 705 ARG A NH1 \n41 N NH2 . ARG A 10 ? 0.7837 0.7604 0.8691 0.0506 -0.1461 -0.0155 705 ARG A NH2 \n42 N N . ILE A 11 ? 0.5338 0.3875 0.3387 -0.0273 -0.1240 0.0189 706 ILE A N \n43 C CA . ILE A 11 ? 0.5966 0.4264 0.3608 -0.0415 -0.1208 0.0259 706 ILE A CA \n44 C C . ILE A 11 ? 0.6219 0.4294 0.3863 -0.0340 -0.1339 0.0314 706 ILE A C \n45 O O . ILE A 11 ? 0.6727 0.4595 0.4339 -0.0245 -0.1553 0.0337 706 ILE A O \n46 C CB . ILE A 11 ? 0.6408 0.4431 0.3561 -0.0540 -0.1292 0.0299 706 ILE A CB \n47 C CG1 . ILE A 11 ? 0.6966 0.5201 0.4136 -0.0580 -0.1190 0.0220 706 ILE A CG1 \n48 C CG2 . ILE A 11 ? 0.7308 0.5081 0.4027 -0.0720 -0.1227 0.0377 706 ILE A CG2 \n49 C CD1 . ILE A 11 ? 0.6102 0.4640 0.3395 -0.0658 -0.0932 0.0158 706 ILE A CD1 \n50 N N . LEU A 12 ? 0.5906 0.4025 0.3605 -0.0370 -0.1221 0.0324 707 LEU A N \n51 C CA . LEU A 12 ? 0.6256 0.4185 0.3996 -0.0282 -0.1327 0.0356 707 LEU A CA \n52 C C . LEU A 12 ? 0.6844 0.4374 0.4115 -0.0421 -0.1394 0.0447 707 LEU A C \n53 O O . LEU A 12 ? 0.7138 0.4662 0.4170 -0.0606 -0.1255 0.0471 707 LEU A O \n54 C CB . LEU A 12 ? 0.5599 0.3783 0.3676 -0.0215 -0.1181 0.0305 707 LEU A CB \n55 C CG . LEU A 12 ? 0.5532 0.4088 0.4047 -0.0096 -0.1089 0.0226 707 LEU A CG \n56 C CD1 . LEU A 12 ? 0.5652 0.4360 0.4409 -0.0025 -0.0975 0.0191 707 LEU A CD1 \n57 C CD2 . LEU A 12 ? 0.5881 0.4458 0.4613 0.0043 -0.1236 0.0198 707 LEU A CD2 \n58 N N . LYS A 13 ? 0.7530 0.4721 0.4675 -0.0335 -0.1611 0.0493 708 LYS A N \n59 C CA . LYS A 13 ? 0.8207 0.4965 0.4926 -0.0448 -0.1691 0.0585 708 LYS A CA \n60 C C . LYS A 13 ? 0.8144 0.4974 0.5037 -0.0435 -0.1586 0.0561 708 LYS A C \n61 O O . LYS A 13 ? 0.7547 0.4664 0.4863 -0.0281 -0.1530 0.0481 708 LYS A O \n62 C CB . LYS A 13 ? 0.8509 0.4856 0.5053 -0.0328 -0.1987 0.0634 708 LYS A CB \n63 C CG . LYS A 13 ? 0.9712 0.5888 0.5975 -0.0357 -0.2135 0.0672 708 LYS A CG \n64 C CD . LYS A 13 ? 1.0875 0.6671 0.7033 -0.0198 -0.2463 0.0705 708 LYS A CD \n65 C CE . LYS A 13 ? 1.0883 0.6996 0.7631 0.0058 -0.2555 0.0594 708 LYS A CE \n66 N NZ . LYS A 13 ? 1.1897 0.7677 0.8589 0.0227 -0.2894 0.0607 708 LYS A NZ \n67 N N . GLU A 14 ? 0.8624 0.5182 0.5173 -0.0609 -0.1557 0.0628 709 GLU A N \n68 C CA . GLU A 14 ? 0.8590 0.5167 0.5253 -0.0616 -0.1479 0.0604 709 GLU A CA \n69 C C . GLU A 14 ? 0.8634 0.5079 0.5500 -0.0388 -0.1635 0.0568 709 GLU A C \n70 O O . GLU A 14 ? 0.8153 0.4755 0.5263 -0.0317 -0.1552 0.0505 709 GLU A O \n71 C CB . GLU A 14 ? 0.9252 0.5504 0.5482 -0.0862 -0.1451 0.0688 709 GLU A CB \n72 C CG . GLU A 14 ? 0.9445 0.5964 0.5610 -0.1088 -0.1223 0.0680 709 GLU A CG \n73 C CD . GLU A 14 ? 1.0557 0.6833 0.6389 -0.1344 -0.1158 0.0742 709 GLU A CD \n74 O OE1 . GLU A 14 ? 1.0370 0.6897 0.6403 -0.1418 -0.1009 0.0686 709 GLU A OE1 \n75 O OE2 . GLU A 14 ? 1.0934 0.6756 0.6298 -0.1477 -0.1263 0.0848 709 GLU A OE2 \n76 N N . THR A 15 ? 0.9038 0.5202 0.5805 -0.0267 -0.1863 0.0598 710 THR A N \n77 C CA . THR A 15 ? 0.9127 0.5179 0.6117 -0.0027 -0.2026 0.0545 710 THR A CA \n78 C C . THR A 15 ? 0.8714 0.5230 0.6256 0.0177 -0.1957 0.0430 710 THR A C \n79 O O . THR A 15 ? 0.8888 0.5408 0.6691 0.0377 -0.2036 0.0359 710 THR A O \n80 C CB . THR A 15 ? 0.9748 0.5330 0.6460 0.0050 -0.2325 0.0608 710 THR A CB \n81 O OG1 . THR A 15 ? 0.9385 0.5057 0.6071 0.0048 -0.2390 0.0625 710 THR A OG1 \n82 C CG2 . THR A 15 ? 1.0110 0.5141 0.6247 -0.0140 -0.2411 0.0729 710 THR A CG2 \n83 N N . GLU A 16 ? 0.8036 0.4931 0.5750 0.0121 -0.1802 0.0406 711 GLU A N \n84 C CA . GLU A 16 ? 0.7588 0.4896 0.5790 0.0281 -0.1735 0.0310 711 GLU A CA \n85 C C . GLU A 16 ? 0.7135 0.4777 0.5598 0.0284 -0.1503 0.0248 711 GLU A C \n86 O O . GLU A 16 ? 0.6816 0.4789 0.5655 0.0393 -0.1416 0.0176 711 GLU A O \n87 C CB . GLU A 16 ? 0.7539 0.5026 0.5780 0.0238 -0.1734 0.0315 711 GLU A CB \n88 C CG . GLU A 16 ? 0.8379 0.5618 0.6503 0.0311 -0.1993 0.0341 711 GLU A CG \n89 C CD . GLU A 16 ? 0.8734 0.6145 0.6881 0.0262 -0.1993 0.0334 711 GLU A CD \n90 O OE1 . GLU A 16 ? 0.8672 0.6084 0.6543 0.0082 -0.1875 0.0377 711 GLU A OE1 \n91 O OE2 . GLU A 16 ? 0.8310 0.5864 0.6764 0.0401 -0.2108 0.0276 711 GLU A OE2 \n92 N N . PHE A 17 ? 0.6623 0.4169 0.4873 0.0154 -0.1408 0.0277 712 PHE A N \n93 C CA . PHE A 17 ? 0.6418 0.4226 0.4862 0.0159 -0.1221 0.0220 712 PHE A CA \n94 C C . PHE A 17 ? 0.6308 0.3876 0.4537 0.0091 -0.1221 0.0233 712 PHE A C \n95 O O . PHE A 17 ? 0.6708 0.3932 0.4598 -0.0027 -0.1323 0.0304 712 PHE A O \n96 C CB . PHE A 17 ? 0.6264 0.4401 0.4789 0.0052 -0.1047 0.0213 712 PHE A CB \n97 C CG . PHE A 17 ? 0.6379 0.4427 0.4594 -0.0163 -0.1009 0.0272 712 PHE A CG \n98 C CD1 . PHE A 17 ? 0.6444 0.4553 0.4590 -0.0286 -0.0890 0.0264 712 PHE A CD1 \n99 C CD2 . PHE A 17 ? 0.6260 0.4183 0.4260 -0.0247 -0.1084 0.0324 712 PHE A CD2 \n100 C CE1 . PHE A 17 ? 0.6484 0.4560 0.4390 -0.0494 -0.0832 0.0302 712 PHE A CE1 \n101 C CE2 . PHE A 17 ? 0.6551 0.4407 0.4255 -0.0458 -0.1017 0.0370 712 PHE A CE2 \n102 C CZ . PHE A 17 ? 0.6652 0.4604 0.4330 -0.0585 -0.0882 0.0356 712 PHE A CZ \n103 N N . LYS A 18 ? 0.5835 0.3556 0.4243 0.0164 -0.1116 0.0166 713 LYS A N \n104 C CA . LYS A 18 ? 0.6588 0.4085 0.4830 0.0128 -0.1130 0.0156 713 LYS A CA \n105 C C . LYS A 18 ? 0.6309 0.4073 0.4657 0.0081 -0.0960 0.0110 713 LYS A C \n106 O O . LYS A 18 ? 0.6142 0.4192 0.4746 0.0189 -0.0857 0.0055 713 LYS A O \n107 C CB . LYS A 18 ? 0.6677 0.3994 0.5008 0.0329 -0.1233 0.0095 713 LYS A CB \n108 C CG . LYS A 18 ? 0.8265 0.5256 0.6482 0.0403 -0.1447 0.0131 713 LYS A CG \n109 C CD . LYS A 18 ? 0.9379 0.6187 0.7690 0.0608 -0.1544 0.0048 713 LYS A CD \n110 C CE . LYS A 18 ? 1.0169 0.6633 0.8381 0.0709 -0.1789 0.0074 713 LYS A CE \n111 N NZ . LYS A 18 ? 1.0535 0.6808 0.8841 0.0916 -0.1887 -0.0022 713 LYS A NZ \n112 N N . LYS A 19 ? 0.6389 0.4054 0.4535 -0.0090 -0.0938 0.0133 714 LYS A N \n113 C CA . LYS A 19 ? 0.6211 0.4069 0.4436 -0.0121 -0.0824 0.0079 714 LYS A CA \n114 C C . LYS A 19 ? 0.6510 0.4172 0.4702 -0.0008 -0.0871 0.0019 714 LYS A C \n115 O O . LYS A 19 ? 0.6699 0.4005 0.4686 -0.0035 -0.0991 0.0036 714 LYS A O \n116 C CB . LYS A 19 ? 0.6388 0.4260 0.4461 -0.0352 -0.0784 0.0109 714 LYS A CB \n117 C CG . LYS A 19 ? 0.6396 0.4407 0.4442 -0.0478 -0.0737 0.0160 714 LYS A CG \n118 C CD . LYS A 19 ? 0.7718 0.5719 0.5608 -0.0719 -0.0691 0.0180 714 LYS A CD \n119 C CE . LYS A 19 ? 0.7619 0.5732 0.5438 -0.0855 -0.0630 0.0221 714 LYS A CE \n120 N NZ . LYS A 19 ? 0.7209 0.4953 0.4722 -0.0919 -0.0740 0.0312 714 LYS A NZ \n121 N N . ILE A 20 ? 0.5945 0.3814 0.4316 0.0120 -0.0779 -0.0052 715 ILE A N \n122 C CA . ILE A 20 ? 0.6097 0.3814 0.4444 0.0252 -0.0799 -0.0127 715 ILE A CA \n123 C C . ILE A 20 ? 0.6192 0.3925 0.4439 0.0168 -0.0758 -0.0166 715 ILE A C \n124 O O . ILE A 20 ? 0.6486 0.3948 0.4562 0.0154 -0.0835 -0.0200 715 ILE A O \n125 C CB . ILE A 20 ? 0.6042 0.3949 0.4626 0.0455 -0.0715 -0.0188 715 ILE A CB \n126 C CG1 . ILE A 20 ? 0.5856 0.3752 0.4580 0.0547 -0.0783 -0.0167 715 ILE A CG1 \n127 C CG2 . ILE A 20 ? 0.6474 0.4253 0.5013 0.0588 -0.0699 -0.0284 715 ILE A CG2 \n128 C CD1 . ILE A 20 ? 0.7237 0.4774 0.5847 0.0622 -0.0950 -0.0178 715 ILE A CD1 \n129 N N . LYS A 21 ? 0.5807 0.3842 0.4160 0.0117 -0.0656 -0.0168 716 LYS A N \n130 C CA . LYS A 21 ? 0.5599 0.3681 0.3883 0.0042 -0.0639 -0.0210 716 LYS A CA \n131 C C . LYS A 21 ? 0.5618 0.3998 0.4009 -0.0081 -0.0578 -0.0186 716 LYS A C \n132 O O . LYS A 21 ? 0.4853 0.3423 0.3377 -0.0072 -0.0522 -0.0148 716 LYS A O \n133 C CB . LYS A 21 ? 0.5813 0.3926 0.4106 0.0199 -0.0584 -0.0286 716 LYS A CB \n134 C CG . LYS A 21 ? 0.6484 0.4299 0.4646 0.0314 -0.0639 -0.0348 716 LYS A CG \n135 C CD . LYS A 21 ? 0.6663 0.4194 0.4610 0.0195 -0.0758 -0.0370 716 LYS A CD \n136 C CE . LYS A 21 ? 0.7984 0.5152 0.5805 0.0283 -0.0854 -0.0402 716 LYS A CE \n137 N NZ . LYS A 21 ? 0.7901 0.5008 0.5708 0.0486 -0.0808 -0.0503 716 LYS A NZ \n138 N N . VAL A 22 ? 0.5460 0.3885 0.3809 -0.0188 -0.0597 -0.0222 717 VAL A N \n139 C CA . VAL A 22 ? 0.4995 0.3730 0.3485 -0.0283 -0.0545 -0.0226 717 VAL A CA \n140 C C . VAL A 22 ? 0.4955 0.3889 0.3552 -0.0144 -0.0489 -0.0263 717 VAL A C \n141 O O . VAL A 22 ? 0.5051 0.3892 0.3560 -0.0056 -0.0510 -0.0309 717 VAL A O \n142 C CB . VAL A 22 ? 0.5584 0.4326 0.4036 -0.0464 -0.0596 -0.0261 717 VAL A CB \n143 C CG1 . VAL A 22 ? 0.5301 0.4406 0.3952 -0.0547 -0.0540 -0.0285 717 VAL A CG1 \n144 C CG2 . VAL A 22 ? 0.5697 0.4187 0.3993 -0.0627 -0.0648 -0.0214 717 VAL A CG2 \n145 N N . LEU A 23 ? 0.4230 0.3409 0.2986 -0.0126 -0.0421 -0.0241 718 LEU A N \n146 C CA . LEU A 23 ? 0.4270 0.3610 0.3102 -0.0018 -0.0381 -0.0267 718 LEU A CA \n147 C C . LEU A 23 ? 0.4138 0.3663 0.3044 -0.0098 -0.0420 -0.0318 718 LEU A C \n148 O O . LEU A 23 ? 0.4533 0.4030 0.3375 -0.0051 -0.0472 -0.0366 718 LEU A O \n149 C CB . LEU A 23 ? 0.3911 0.3395 0.2878 0.0051 -0.0301 -0.0226 718 LEU A CB \n150 C CG . LEU A 23 ? 0.4339 0.3702 0.3295 0.0163 -0.0258 -0.0196 718 LEU A CG \n151 C CD1 . LEU A 23 ? 0.4177 0.3697 0.3291 0.0192 -0.0196 -0.0160 718 LEU A CD1 \n152 C CD2 . LEU A 23 ? 0.5161 0.4423 0.4017 0.0285 -0.0228 -0.0227 718 LEU A CD2 \n153 N N . GLY A 24 ? 0.4237 0.3948 0.3276 -0.0219 -0.0401 -0.0318 719 GLY A N \n154 C CA . GLY A 24 ? 0.4146 0.4095 0.3327 -0.0289 -0.0430 -0.0385 719 GLY A CA \n155 C C . GLY A 24 ? 0.4454 0.4530 0.3718 -0.0483 -0.0406 -0.0398 719 GLY A C \n156 O O . GLY A 24 ? 0.4883 0.4873 0.4081 -0.0555 -0.0358 -0.0340 719 GLY A O \n157 N N . SER A 25 ? 0.4845 0.5129 0.4255 -0.0570 -0.0440 -0.0478 720 SER A N \n158 C CA . SER A 25 ? 0.5543 0.5995 0.5059 -0.0777 -0.0391 -0.0505 720 SER A CA \n159 C C . SER A 25 ? 0.6011 0.6846 0.5820 -0.0802 -0.0395 -0.0616 720 SER A C \n160 O O . SER A 25 ? 0.5644 0.6561 0.5541 -0.0666 -0.0478 -0.0671 720 SER A O \n161 C CB . SER A 25 ? 0.5840 0.6062 0.5197 -0.0942 -0.0439 -0.0491 720 SER A CB \n162 O OG . SER A 25 ? 0.5975 0.6268 0.5346 -0.1161 -0.0360 -0.0478 720 SER A OG \n163 N N . GLY A 26 ? 0.6794 0.7856 0.6744 -0.0974 -0.0306 -0.0653 721 GLY A N \n164 C CA . GLY A 26 ? 0.7337 0.8814 0.7620 -0.1022 -0.0294 -0.0781 721 GLY A CA \n165 C C . GLY A 26 ? 0.7712 0.9428 0.8110 -0.1145 -0.0139 -0.0805 721 GLY A C \n166 O O . GLY A 26 ? 0.7986 0.9540 0.8187 -0.1302 -0.0053 -0.0730 721 GLY A O \n167 N N . ALA A 27 ? 0.7836 0.9914 0.8529 -0.1066 -0.0110 -0.0912 722 ALA A N \n168 C CA . ALA A 27 ? 0.7874 1.0196 0.8678 -0.1144 0.0046 -0.0956 722 ALA A CA \n169 C C . ALA A 27 ? 0.7890 1.0037 0.8519 -0.0999 0.0081 -0.0872 722 ALA A C \n170 O O . ALA A 27 ? 0.7634 0.9690 0.8260 -0.0789 -0.0006 -0.0852 722 ALA A O \n171 C CB . ALA A 27 ? 0.7909 1.0703 0.9131 -0.1104 0.0057 -0.1129 722 ALA A CB \n172 N N . PHE A 28 ? 0.8031 1.0126 0.8505 -0.1127 0.0208 -0.0827 723 PHE A N \n173 C CA . PHE A 28 ? 0.8040 0.9923 0.8305 -0.1036 0.0234 -0.0737 723 PHE A CA \n174 C C . PHE A 28 ? 0.7909 0.9371 0.7829 -0.1092 0.0190 -0.0590 723 PHE A C \n175 O O . PHE A 28 ? 0.7987 0.9252 0.7723 -0.1041 0.0197 -0.0511 723 PHE A O \n176 C CB . PHE A 28 ? 0.8063 0.9956 0.8432 -0.0781 0.0159 -0.0750 723 PHE A CB \n177 C CG . PHE A 28 ? 0.8343 1.0540 0.8941 -0.0705 0.0223 -0.0864 723 PHE A CG \n178 C CD1 . PHE A 28 ? 0.8538 1.0645 0.9063 -0.0589 0.0240 -0.0835 723 PHE A CD1 \n179 C CD2 . PHE A 28 ? 0.8645 1.1220 0.9550 -0.0742 0.0257 -0.1014 723 PHE A CD2 \n180 C CE1 . PHE A 28 ? 0.8596 1.0949 0.9316 -0.0508 0.0289 -0.0950 723 PHE A CE1 \n181 C CE2 . PHE A 28 ? 0.8862 1.1715 0.9991 -0.0651 0.0311 -0.1138 723 PHE A CE2 \n182 C CZ . PHE A 28 ? 0.8741 1.1465 0.9761 -0.0531 0.0326 -0.1104 723 PHE A CZ \n183 N N . GLY A 29 ? 0.7520 0.8841 0.7365 -0.1190 0.0131 -0.0563 724 GLY A N \n184 C CA . GLY A 29 ? 0.6910 0.7820 0.6437 -0.1247 0.0079 -0.0440 724 GLY A CA \n185 C C . GLY A 29 ? 0.6351 0.7029 0.5815 -0.1107 -0.0050 -0.0402 724 GLY A C \n186 O O . GLY A 29 ? 0.6226 0.7020 0.5840 -0.1057 -0.0109 -0.0469 724 GLY A O \n187 N N . THR A 30 ? 0.5781 0.6130 0.5017 -0.1043 -0.0096 -0.0303 725 THR A N \n188 C CA . THR A 30 ? 0.5395 0.5491 0.4535 -0.0917 -0.0198 -0.0269 725 THR A CA \n189 C C . THR A 30 ? 0.4955 0.4904 0.4028 -0.0748 -0.0210 -0.0206 725 THR A C \n190 O O . THR A 30 ? 0.4666 0.4529 0.3638 -0.0784 -0.0187 -0.0152 725 THR A O \n191 C CB . THR A 30 ? 0.5871 0.5658 0.4791 -0.1056 -0.0257 -0.0225 725 THR A CB \n192 O OG1 . THR A 30 ? 0.6155 0.6095 0.5160 -0.1244 -0.0237 -0.0286 725 THR A OG1 \n193 C CG2 . THR A 30 ? 0.5866 0.5400 0.4691 -0.0913 -0.0357 -0.0215 725 THR A CG2 \n194 N N . VAL A 31 ? 0.4503 0.4431 0.3632 -0.0571 -0.0246 -0.0218 726 VAL A N \n195 C CA . VAL A 31 ? 0.4271 0.4089 0.3378 -0.0418 -0.0248 -0.0170 726 VAL A CA \n196 C C . VAL A 31 ? 0.4309 0.3846 0.3277 -0.0349 -0.0313 -0.0146 726 VAL A C \n197 O O . VAL A 31 ? 0.4394 0.3882 0.3329 -0.0328 -0.0348 -0.0185 726 VAL A O \n198 C CB . VAL A 31 ? 0.3892 0.3902 0.3165 -0.0274 -0.0211 -0.0201 726 VAL A CB \n199 C CG1 . VAL A 31 ? 0.3710 0.3622 0.2986 -0.0140 -0.0198 -0.0155 726 VAL A CG1 \n200 C CG2 . VAL A 31 ? 0.4621 0.4896 0.4038 -0.0326 -0.0158 -0.0242 726 VAL A CG2 \n201 N N . TYR A 32 ? 0.4240 0.3593 0.3128 -0.0306 -0.0337 -0.0093 727 TYR A N \n202 C CA . TYR A 32 ? 0.4522 0.3610 0.3302 -0.0221 -0.0399 -0.0083 727 TYR A CA \n203 C C . TYR A 32 ? 0.4228 0.3352 0.3122 -0.0046 -0.0368 -0.0082 727 TYR A C \n204 O O . TYR A 32 ? 0.4225 0.3504 0.3242 -0.0020 -0.0325 -0.0064 727 TYR A O \n205 C CB . TYR A 32 ? 0.4816 0.3637 0.3420 -0.0307 -0.0476 -0.0030 727 TYR A CB \n206 C CG . TYR A 32 ? 0.5151 0.3915 0.3622 -0.0518 -0.0489 -0.0018 727 TYR A CG \n207 C CD1 . TYR A 32 ? 0.5399 0.3955 0.3734 -0.0586 -0.0551 -0.0035 727 TYR A CD1 \n208 C CD2 . TYR A 32 ? 0.5633 0.4552 0.4110 -0.0659 -0.0431 0.0003 727 TYR A CD2 \n209 C CE1 . TYR A 32 ? 0.6010 0.4521 0.4239 -0.0807 -0.0554 -0.0024 727 TYR A CE1 \n210 C CE2 . TYR A 32 ? 0.5775 0.4666 0.4139 -0.0876 -0.0416 0.0009 727 TYR A CE2 \n211 C CZ . TYR A 32 ? 0.6308 0.4999 0.4559 -0.0956 -0.0477 -0.0002 727 TYR A CZ \n212 O OH . TYR A 32 ? 0.6404 0.5070 0.4559 -0.1193 -0.0454 0.0004 727 TYR A OH \n213 N N . LYS A 33 ? 0.4194 0.3177 0.3050 0.0066 -0.0383 -0.0109 728 LYS A N \n214 C CA . LYS A 33 ? 0.4218 0.3206 0.3184 0.0218 -0.0350 -0.0115 728 LYS A CA \n215 C C . LYS A 33 ? 0.4567 0.3341 0.3482 0.0236 -0.0444 -0.0092 728 LYS A C \n216 O O . LYS A 33 ? 0.4980 0.3518 0.3721 0.0176 -0.0529 -0.0087 728 LYS A O \n217 C CB . LYS A 33 ? 0.4813 0.3779 0.3765 0.0335 -0.0295 -0.0168 728 LYS A CB \n218 C CG . LYS A 33 ? 0.6161 0.4872 0.4962 0.0379 -0.0355 -0.0211 728 LYS A CG \n219 C CD . LYS A 33 ? 0.7144 0.5856 0.5911 0.0498 -0.0274 -0.0272 728 LYS A CD \n220 C CE . LYS A 33 ? 0.7744 0.6221 0.6420 0.0599 -0.0309 -0.0334 728 LYS A CE \n221 N NZ . LYS A 33 ? 0.7951 0.6451 0.6809 0.0709 -0.0294 -0.0342 728 LYS A NZ \n222 N N . GLY A 34 ? 0.4550 0.3391 0.3614 0.0312 -0.0444 -0.0079 729 GLY A N \n223 C CA . GLY A 34 ? 0.5062 0.3698 0.4089 0.0346 -0.0562 -0.0060 729 GLY A CA \n224 C C . GLY A 34 ? 0.4908 0.3649 0.4167 0.0479 -0.0562 -0.0079 729 GLY A C \n225 O O . GLY A 34 ? 0.4371 0.3327 0.3825 0.0554 -0.0448 -0.0115 729 GLY A O \n226 N N . LEU A 35 ? 0.4950 0.3523 0.4181 0.0501 -0.0699 -0.0056 730 LEU A N \n227 C CA . LEU A 35 ? 0.5024 0.3695 0.4500 0.0622 -0.0739 -0.0080 730 LEU A CA \n228 C C . LEU A 35 ? 0.5180 0.3788 0.4583 0.0547 -0.0856 -0.0017 730 LEU A C \n229 O O . LEU A 35 ? 0.5779 0.4132 0.4899 0.0446 -0.0960 0.0041 730 LEU A O \n230 C CB . LEU A 35 ? 0.5228 0.3736 0.4776 0.0782 -0.0825 -0.0143 730 LEU A CB \n231 C CG . LEU A 35 ? 0.5354 0.3931 0.4995 0.0889 -0.0701 -0.0230 730 LEU A CG \n232 C CD1 . LEU A 35 ? 0.6569 0.4897 0.6188 0.1028 -0.0815 -0.0295 730 LEU A CD1 \n233 C CD2 . LEU A 35 ? 0.4959 0.3874 0.4919 0.0961 -0.0546 -0.0278 730 LEU A CD2 \n234 N N . TRP A 36 ? 0.5200 0.4031 0.4837 0.0582 -0.0834 -0.0029 731 TRP A N \n235 C CA . TRP A 36 ? 0.5483 0.4252 0.5071 0.0543 -0.0964 0.0013 731 TRP A CA \n236 C C . TRP A 36 ? 0.5739 0.4465 0.5542 0.0705 -0.1104 -0.0034 731 TRP A C \n237 O O . TRP A 36 ? 0.5145 0.4094 0.5286 0.0823 -0.1030 -0.0109 731 TRP A O \n238 C CB . TRP A 36 ? 0.5178 0.4202 0.4871 0.0469 -0.0868 0.0021 731 TRP A CB \n239 C CG . TRP A 36 ? 0.5315 0.4332 0.5031 0.0458 -0.0993 0.0037 731 TRP A CG \n240 C CD1 . TRP A 36 ? 0.6731 0.5479 0.6213 0.0432 -0.1178 0.0082 731 TRP A CD1 \n241 C CD2 . TRP A 36 ? 0.5287 0.4546 0.5244 0.0467 -0.0952 0.0009 731 TRP A CD2 \n242 N NE1 . TRP A 36 ? 0.6356 0.5177 0.5919 0.0433 -0.1261 0.0078 731 TRP A NE1 \n243 C CE2 . TRP A 36 ? 0.5925 0.5065 0.5794 0.0453 -0.1125 0.0029 731 TRP A CE2 \n244 C CE3 . TRP A 36 ? 0.4621 0.4155 0.4835 0.0480 -0.0795 -0.0029 731 TRP A CE3 \n245 C CZ2 . TRP A 36 ? 0.6207 0.5515 0.6263 0.0453 -0.1146 0.0001 731 TRP A CZ2 \n246 C CZ3 . TRP A 36 ? 0.5713 0.5401 0.6113 0.0473 -0.0811 -0.0049 731 TRP A CZ3 \n247 C CH2 . TRP A 36 ? 0.5706 0.5292 0.6039 0.0460 -0.0986 -0.0040 731 TRP A CH2 \n248 N N . ILE A 37 ? 0.6051 0.4473 0.5646 0.0710 -0.1306 0.0005 732 ILE A N \n249 C CA . ILE A 37 ? 0.6490 0.4823 0.6266 0.0878 -0.1487 -0.0043 732 ILE A CA \n250 C C . ILE A 37 ? 0.6346 0.4578 0.6026 0.0844 -0.1670 0.0004 732 ILE A C \n251 O O . ILE A 37 ? 0.6756 0.4621 0.6078 0.0796 -0.1844 0.0075 732 ILE A O \n252 C CB . ILE A 37 ? 0.6827 0.4801 0.6405 0.0951 -0.1610 -0.0046 732 ILE A CB \n253 C CG1 . ILE A 37 ? 0.7537 0.5548 0.7079 0.0934 -0.1430 -0.0078 732 ILE A CG1 \n254 C CG2 . ILE A 37 ? 0.7526 0.5477 0.7394 0.1172 -0.1776 -0.0133 732 ILE A CG2 \n255 C CD1 . ILE A 37 ? 0.8201 0.5802 0.7371 0.0883 -0.1523 -0.0036 732 ILE A CD1 \n256 N N . PRO A 38 ? 0.6189 0.4721 0.6160 0.0858 -0.1635 -0.0032 733 PRO A N \n257 C CA . PRO A 38 ? 0.6393 0.4840 0.6265 0.0821 -0.1810 0.0003 733 PRO A CA \n258 C C . PRO A 38 ? 0.6604 0.4876 0.6576 0.0980 -0.2083 -0.0030 733 PRO A C \n259 O O . PRO A 38 ? 0.7448 0.5324 0.7041 0.0960 -0.2277 0.0039 733 PRO A O \n260 C CB . PRO A 38 ? 0.6077 0.4913 0.6286 0.0801 -0.1680 -0.0046 733 PRO A CB \n261 C CG . PRO A 38 ? 0.5722 0.4836 0.6315 0.0895 -0.1506 -0.0125 733 PRO A CG \n262 C CD . PRO A 38 ? 0.5823 0.4759 0.6204 0.0899 -0.1436 -0.0106 733 PRO A CD \n263 N N . VAL A 43 ? 0.7206 0.6421 0.8794 0.1567 -0.1635 -0.0480 738 VAL A N \n264 C CA . VAL A 43 ? 0.6706 0.6196 0.8403 0.1499 -0.1327 -0.0501 738 VAL A CA \n265 C C . VAL A 43 ? 0.6488 0.5766 0.7715 0.1351 -0.1219 -0.0400 738 VAL A C \n266 O O . VAL A 43 ? 0.6367 0.5387 0.7231 0.1243 -0.1338 -0.0301 738 VAL A O \n267 C CB . VAL A 43 ? 0.6412 0.6271 0.8428 0.1425 -0.1212 -0.0514 738 VAL A CB \n268 C CG1 . VAL A 43 ? 0.6153 0.5916 0.7868 0.1250 -0.1249 -0.0398 738 VAL A CG1 \n269 C CG2 . VAL A 43 ? 0.6498 0.6643 0.8716 0.1405 -0.0913 -0.0564 738 VAL A CG2 \n270 N N . LYS A 44 ? 0.6159 0.5552 0.7400 0.1345 -0.0996 -0.0433 739 LYS A N \n271 C CA . LYS A 44 ? 0.5963 0.5189 0.6816 0.1224 -0.0898 -0.0361 739 LYS A CA \n272 C C . LYS A 44 ? 0.5480 0.4960 0.6381 0.1121 -0.0672 -0.0341 739 LYS A C \n273 O O . LYS A 44 ? 0.5299 0.5002 0.6438 0.1176 -0.0503 -0.0407 739 LYS A O \n274 C CB . LYS A 44 ? 0.6077 0.5126 0.6818 0.1319 -0.0875 -0.0420 739 LYS A CB \n275 C CG . LYS A 44 ? 0.7053 0.5762 0.7665 0.1415 -0.1114 -0.0431 739 LYS A CG \n276 C CD . LYS A 44 ? 0.7413 0.5956 0.7937 0.1519 -0.1076 -0.0509 739 LYS A CD \n277 C CE . LYS A 44 ? 0.8570 0.6703 0.8906 0.1604 -0.1327 -0.0510 739 LYS A CE \n278 N NZ . LYS A 44 ? 0.8608 0.6510 0.8755 0.1662 -0.1296 -0.0570 739 LYS A NZ \n279 N N . ILE A 45 ? 0.4971 0.4401 0.5631 0.0971 -0.0667 -0.0251 740 ILE A N \n280 C CA . ILE A 45 ? 0.4373 0.4009 0.5066 0.0880 -0.0491 -0.0227 740 ILE A CA \n281 C C . ILE A 45 ? 0.4067 0.3581 0.4440 0.0791 -0.0422 -0.0184 740 ILE A C \n282 O O . ILE A 45 ? 0.4325 0.3656 0.4441 0.0706 -0.0519 -0.0131 740 ILE A O \n283 C CB . ILE A 45 ? 0.4544 0.4280 0.5294 0.0794 -0.0543 -0.0183 740 ILE A CB \n284 C CG1 . ILE A 45 ? 0.5123 0.4981 0.6207 0.0879 -0.0641 -0.0235 740 ILE A CG1 \n285 C CG2 . ILE A 45 ? 0.3990 0.3910 0.4780 0.0715 -0.0375 -0.0165 740 ILE A CG2 \n286 C CD1 . ILE A 45 ? 0.5468 0.5289 0.6507 0.0815 -0.0793 -0.0195 740 ILE A CD1 \n287 N N . PRO A 46 ? 0.3922 0.3533 0.4306 0.0803 -0.0256 -0.0209 741 PRO A N \n288 C CA . PRO A 46 ? 0.3859 0.3375 0.3969 0.0729 -0.0207 -0.0180 741 PRO A CA \n289 C C . PRO A 46 ? 0.3648 0.3228 0.3667 0.0603 -0.0208 -0.0120 741 PRO A C \n290 O O . PRO A 46 ? 0.3704 0.3455 0.3871 0.0585 -0.0142 -0.0110 741 PRO A O \n291 C CB . PRO A 46 ? 0.3968 0.3588 0.4130 0.0783 -0.0035 -0.0221 741 PRO A CB \n292 C CG . PRO A 46 ? 0.4267 0.3988 0.4705 0.0898 0.0004 -0.0289 741 PRO A CG \n293 C CD . PRO A 46 ? 0.3955 0.3760 0.4593 0.0882 -0.0106 -0.0269 741 PRO A CD \n294 N N . VAL A 47 ? 0.3582 0.3024 0.3369 0.0513 -0.0280 -0.0087 742 VAL A N \n295 C CA . VAL A 47 ? 0.3582 0.3097 0.3287 0.0393 -0.0276 -0.0048 742 VAL A CA \n296 C C . VAL A 47 ? 0.3487 0.2955 0.2999 0.0311 -0.0258 -0.0046 742 VAL A C \n297 O O . VAL A 47 ? 0.3798 0.3114 0.3185 0.0322 -0.0286 -0.0062 742 VAL A O \n298 C CB . VAL A 47 ? 0.3616 0.3046 0.3251 0.0325 -0.0394 -0.0012 742 VAL A CB \n299 C CG1 . VAL A 47 ? 0.3546 0.3060 0.3396 0.0394 -0.0433 -0.0021 742 VAL A CG1 \n300 C CG2 . VAL A 47 ? 0.3819 0.2977 0.3242 0.0300 -0.0509 0.0008 742 VAL A CG2 \n301 N N . ALA A 48 ? 0.3129 0.2737 0.2639 0.0235 -0.0217 -0.0039 743 ALA A N \n302 C CA . ALA A 48 ? 0.3377 0.2985 0.2751 0.0131 -0.0222 -0.0045 743 ALA A CA \n303 C C . ALA A 48 ? 0.3548 0.3138 0.2837 0.0010 -0.0265 -0.0020 743 ALA A C \n304 O O . ALA A 48 ? 0.3429 0.3083 0.2781 0.0008 -0.0269 -0.0007 743 ALA A O \n305 C CB . ALA A 48 ? 0.3221 0.3006 0.2665 0.0140 -0.0153 -0.0071 743 ALA A CB \n306 N N . ILE A 49 ? 0.3463 0.2952 0.2592 -0.0102 -0.0296 -0.0014 744 ILE A N \n307 C CA . ILE A 49 ? 0.3855 0.3281 0.2839 -0.0244 -0.0324 0.0017 744 ILE A CA \n308 C C . ILE A 49 ? 0.4151 0.3724 0.3120 -0.0374 -0.0264 -0.0018 744 ILE A C \n309 O O . ILE A 49 ? 0.4256 0.3770 0.3173 -0.0417 -0.0278 -0.0035 744 ILE A O \n310 C CB . ILE A 49 ? 0.4075 0.3181 0.2851 -0.0283 -0.0428 0.0066 744 ILE A CB \n311 C CG1 . ILE A 49 ? 0.4221 0.3210 0.3065 -0.0132 -0.0504 0.0080 744 ILE A CG1 \n312 C CG2 . ILE A 49 ? 0.4726 0.3718 0.3278 -0.0458 -0.0450 0.0112 744 ILE A CG2 \n313 C CD1 . ILE A 49 ? 0.5212 0.3881 0.3904 -0.0102 -0.0616 0.0101 744 ILE A CD1 \n314 N N . LYS A 50 ? 0.3873 0.3648 0.2906 -0.0429 -0.0200 -0.0044 745 LYS A N \n315 C CA . LYS A 50 ? 0.4138 0.4104 0.3208 -0.0550 -0.0135 -0.0098 745 LYS A CA \n316 C C . LYS A 50 ? 0.4512 0.4402 0.3390 -0.0740 -0.0113 -0.0072 745 LYS A C \n317 O O . LYS A 50 ? 0.4685 0.4571 0.3488 -0.0767 -0.0094 -0.0056 745 LYS A O \n318 C CB . LYS A 50 ? 0.4016 0.4271 0.3296 -0.0483 -0.0070 -0.0165 745 LYS A CB \n319 C CG . LYS A 50 ? 0.4172 0.4675 0.3565 -0.0572 -0.0012 -0.0247 745 LYS A CG \n320 C CD . LYS A 50 ? 0.4333 0.5079 0.3941 -0.0459 0.0021 -0.0318 745 LYS A CD \n321 C CE . LYS A 50 ? 0.5048 0.6062 0.4829 -0.0503 0.0051 -0.0418 745 LYS A CE \n322 N NZ . LYS A 50 ? 0.4660 0.5832 0.4633 -0.0344 0.0036 -0.0478 745 LYS A NZ \n323 N N . GLU A 51 ? 0.4836 0.4644 0.3611 -0.0879 -0.0116 -0.0068 746 GLU A N \n324 C CA . GLU A 51 ? 0.5072 0.4799 0.3640 -0.1097 -0.0073 -0.0041 746 GLU A CA \n325 C C . GLU A 51 ? 0.5405 0.5474 0.4143 -0.1217 0.0045 -0.0134 746 GLU A C \n326 O O . GLU A 51 ? 0.5412 0.5589 0.4282 -0.1250 0.0041 -0.0184 746 GLU A O \n327 C CB . GLU A 51 ? 0.5358 0.4733 0.3686 -0.1197 -0.0156 0.0028 746 GLU A CB \n328 C CG . GLU A 51 ? 0.6023 0.5246 0.4073 -0.1447 -0.0111 0.0077 746 GLU A CG \n329 C CD . GLU A 51 ? 0.7266 0.6026 0.5002 -0.1521 -0.0228 0.0174 746 GLU A CD \n330 O OE1 . GLU A 51 ? 0.7163 0.5806 0.4934 -0.1492 -0.0296 0.0164 746 GLU A OE1 \n331 O OE2 . GLU A 51 ? 0.7957 0.6442 0.5387 -0.1608 -0.0262 0.0257 746 GLU A OE2 \n332 N N . LEU A 52 ? 0.5725 0.5969 0.4467 -0.1279 0.0144 -0.0169 747 LEU A N \n333 C CA . LEU A 52 ? 0.5823 0.6452 0.4784 -0.1364 0.0269 -0.0284 747 LEU A CA \n334 C C . LEU A 52 ? 0.6214 0.6863 0.5096 -0.1619 0.0342 -0.0295 747 LEU A C \n335 O O . LEU A 52 ? 0.6621 0.6956 0.5183 -0.1772 0.0329 -0.0200 747 LEU A O \n336 C CB . LEU A 52 ? 0.5822 0.6617 0.4792 -0.1350 0.0362 -0.0332 747 LEU A CB \n337 C CG . LEU A 52 ? 0.6326 0.7099 0.5356 -0.1137 0.0306 -0.0326 747 LEU A CG \n338 C CD1 . LEU A 52 ? 0.6492 0.7456 0.5536 -0.1158 0.0410 -0.0403 747 LEU A CD1 \n339 C CD2 . LEU A 52 ? 0.6195 0.7100 0.5507 -0.0939 0.0243 -0.0367 747 LEU A CD2 \n340 N N . ALA A 60 ? 1.1742 1.1556 0.7283 -0.2551 0.1245 -0.0371 755 ALA A N \n341 C CA . ALA A 60 ? 1.1140 1.1333 0.7289 -0.2294 0.1200 -0.0491 755 ALA A CA \n342 C C . ALA A 60 ? 1.0938 1.0892 0.7180 -0.2060 0.0918 -0.0396 755 ALA A C \n343 O O . ALA A 60 ? 1.0522 1.0675 0.7110 -0.1847 0.0860 -0.0484 755 ALA A O \n344 C CB . ALA A 60 ? 1.0706 1.1272 0.7332 -0.2319 0.1303 -0.0551 755 ALA A CB \n345 N N . ASN A 61 ? 1.1188 1.0712 0.7120 -0.2105 0.0746 -0.0223 756 ASN A N \n346 C CA . ASN A 61 ? 1.0918 1.0216 0.6945 -0.1899 0.0481 -0.0133 756 ASN A CA \n347 C C . ASN A 61 ? 1.0690 1.0031 0.6817 -0.1709 0.0384 -0.0204 756 ASN A C \n348 O O . ASN A 61 ? 1.0155 0.9596 0.6658 -0.1507 0.0264 -0.0215 756 ASN A O \n349 C CB . ASN A 61 ? 1.1463 1.0235 0.7013 -0.1988 0.0309 0.0042 756 ASN A CB \n350 C CG . ASN A 61 ? 1.1655 1.0318 0.7160 -0.2135 0.0341 0.0130 756 ASN A CG \n351 O OD1 . ASN A 61 ? 1.2597 1.0834 0.7636 -0.2280 0.0267 0.0260 756 ASN A OD1 \n352 N ND2 . ASN A 61 ? 1.1423 1.0439 0.7391 -0.2098 0.0435 0.0061 756 ASN A ND2 \n353 N N . LYS A 62 ? 1.0729 0.9983 0.6499 -0.1788 0.0442 -0.0253 757 LYS A N \n354 C CA . LYS A 62 ? 1.0581 0.9850 0.6383 -0.1639 0.0356 -0.0334 757 LYS A CA \n355 C C . LYS A 62 ? 0.9962 0.9663 0.6312 -0.1477 0.0443 -0.0486 757 LYS A C \n356 O O . LYS A 62 ? 0.9722 0.9438 0.6293 -0.1298 0.0309 -0.0516 757 LYS A O \n357 C CB . LYS A 62 ? 1.1207 1.0319 0.6482 -0.1784 0.0446 -0.0379 757 LYS A CB \n358 C CG . LYS A 62 ? 1.1323 1.0311 0.6483 -0.1658 0.0302 -0.0435 757 LYS A CG \n359 C CD . LYS A 62 ? 1.1890 1.0690 0.6459 -0.1817 0.0400 -0.0479 757 LYS A CD \n360 C CE . LYS A 62 ? 1.2137 1.0839 0.6610 -0.1690 0.0262 -0.0564 757 LYS A CE \n361 N NZ . LYS A 62 ? 1.2912 1.1421 0.6772 -0.1839 0.0362 -0.0621 757 LYS A NZ \n362 N N . GLU A 63 ? 0.9541 0.9581 0.6109 -0.1544 0.0657 -0.0581 758 GLU A N \n363 C CA . GLU A 63 ? 0.8991 0.9427 0.6060 -0.1392 0.0734 -0.0729 758 GLU A CA \n364 C C . GLU A 63 ? 0.8209 0.8720 0.5694 -0.1248 0.0619 -0.0668 758 GLU A C \n365 O O . GLU A 63 ? 0.7858 0.8496 0.5669 -0.1066 0.0555 -0.0725 758 GLU A O \n366 C CB . GLU A 63 ? 0.9305 1.0092 0.6475 -0.1512 0.0992 -0.0866 758 GLU A CB \n367 C CG . GLU A 63 ? 0.9493 1.0673 0.7112 -0.1350 0.1074 -0.1054 758 GLU A CG \n368 C CD . GLU A 63 ? 1.0284 1.1816 0.7970 -0.1470 0.1335 -0.1220 758 GLU A CD \n369 O OE1 . GLU A 63 ? 1.0491 1.2123 0.8166 -0.1645 0.1453 -0.1188 758 GLU A OE1 \n370 O OE2 . GLU A 63 ? 1.0570 1.2285 0.8332 -0.1391 0.1424 -0.1392 758 GLU A OE2 \n371 N N . ILE A 64 ? 0.7769 0.8177 0.5211 -0.1338 0.0596 -0.0553 759 ILE A N \n372 C CA . ILE A 64 ? 0.7044 0.7478 0.4810 -0.1216 0.0488 -0.0488 759 ILE A CA \n373 C C . ILE A 64 ? 0.6631 0.6858 0.4441 -0.1053 0.0287 -0.0418 759 ILE A C \n374 O O . ILE A 64 ? 0.5916 0.6263 0.4072 -0.0895 0.0233 -0.0433 759 ILE A O \n375 C CB . ILE A 64 ? 0.7339 0.7636 0.4982 -0.1355 0.0487 -0.0379 759 ILE A CB \n376 C CG1 . ILE A 64 ? 0.7810 0.8391 0.5537 -0.1511 0.0691 -0.0465 759 ILE A CG1 \n377 C CG2 . ILE A 64 ? 0.6347 0.6602 0.4254 -0.1215 0.0353 -0.0309 759 ILE A CG2 \n378 C CD1 . ILE A 64 ? 0.8756 0.9144 0.6221 -0.1726 0.0720 -0.0362 759 ILE A CD1 \n379 N N . LEU A 65 ? 0.6734 0.6649 0.4188 -0.1097 0.0176 -0.0345 760 LEU A N \n380 C CA . LEU A 65 ? 0.6493 0.6233 0.4002 -0.0955 -0.0020 -0.0294 760 LEU A CA \n381 C C . LEU A 65 ? 0.6272 0.6186 0.4020 -0.0825 -0.0020 -0.0405 760 LEU A C \n382 O O . LEU A 65 ? 0.5684 0.5614 0.3706 -0.0685 -0.0124 -0.0390 760 LEU A O \n383 C CB . LEU A 65 ? 0.7145 0.6514 0.4206 -0.1031 -0.0158 -0.0207 760 LEU A CB \n384 C CG . LEU A 65 ? 0.7049 0.6129 0.3870 -0.1115 -0.0245 -0.0070 760 LEU A CG \n385 C CD1 . LEU A 65 ? 0.8280 0.6966 0.4619 -0.1177 -0.0401 0.0005 760 LEU A CD1 \n386 C CD2 . LEU A 65 ? 0.7008 0.6091 0.4161 -0.0973 -0.0360 -0.0014 760 LEU A CD2 \n387 N N . ASP A 66 ? 0.6598 0.6630 0.4232 -0.0877 0.0103 -0.0519 761 ASP A N \n388 C CA . ASP A 66 ? 0.6624 0.6798 0.4454 -0.0760 0.0109 -0.0641 761 ASP A CA \n389 C C . ASP A 66 ? 0.6200 0.6616 0.4491 -0.0626 0.0141 -0.0680 761 ASP A C \n390 O O . ASP A 66 ? 0.6060 0.6469 0.4572 -0.0498 0.0048 -0.0690 761 ASP A O \n391 C CB . ASP A 66 ? 0.7170 0.7449 0.4793 -0.0844 0.0267 -0.0774 761 ASP A CB \n392 C CG . ASP A 66 ? 0.7836 0.8184 0.5577 -0.0726 0.0248 -0.0907 761 ASP A CG \n393 O OD1 . ASP A 66 ? 0.8360 0.8873 0.6058 -0.0750 0.0398 -0.1052 761 ASP A OD1 \n394 O OD2 . ASP A 66 ? 0.8423 0.8661 0.6305 -0.0615 0.0088 -0.0877 761 ASP A OD2 \n395 N N . GLU A 67 ? 0.5966 0.6577 0.4388 -0.0667 0.0263 -0.0697 762 GLU A N \n396 C CA . GLU A 67 ? 0.5674 0.6487 0.4487 -0.0545 0.0278 -0.0726 762 GLU A CA \n397 C C . GLU A 67 ? 0.5160 0.5843 0.4108 -0.0467 0.0152 -0.0603 762 GLU A C \n398 O O . GLU A 67 ? 0.4865 0.5598 0.4069 -0.0338 0.0109 -0.0614 762 GLU A O \n399 C CB . GLU A 67 ? 0.6048 0.7107 0.4966 -0.0615 0.0421 -0.0783 762 GLU A CB \n400 C CG . GLU A 67 ? 0.7042 0.8318 0.5934 -0.0667 0.0575 -0.0942 762 GLU A CG \n401 C CD . GLU A 67 ? 0.7712 0.9104 0.6815 -0.0506 0.0564 -0.1072 762 GLU A CD \n402 O OE1 . GLU A 67 ? 0.8315 0.9721 0.7269 -0.0527 0.0626 -0.1178 762 GLU A OE1 \n403 O OE2 . GLU A 67 ? 0.7937 0.9375 0.7325 -0.0362 0.0491 -0.1068 762 GLU A OE2 \n404 N N . ALA A 68 ? 0.4679 0.5178 0.3440 -0.0546 0.0095 -0.0490 763 ALA A N \n405 C CA . ALA A 68 ? 0.4329 0.4707 0.3210 -0.0471 -0.0016 -0.0389 763 ALA A CA \n406 C C . ALA A 68 ? 0.3940 0.4220 0.2916 -0.0368 -0.0134 -0.0375 763 ALA A C \n407 O O . ALA A 68 ? 0.3891 0.4180 0.3092 -0.0273 -0.0179 -0.0338 763 ALA A O \n408 C CB . ALA A 68 ? 0.4387 0.4559 0.3030 -0.0568 -0.0067 -0.0285 763 ALA A CB \n409 N N . TYR A 69 ? 0.4071 0.4260 0.2873 -0.0397 -0.0180 -0.0410 764 TYR A N \n410 C CA . TYR A 69 ? 0.3920 0.4031 0.2838 -0.0313 -0.0303 -0.0411 764 TYR A CA \n411 C C . TYR A 69 ? 0.3718 0.3979 0.2961 -0.0206 -0.0265 -0.0464 764 TYR A C \n412 O O . TYR A 69 ? 0.3766 0.4001 0.3217 -0.0136 -0.0335 -0.0425 764 TYR A O \n413 C CB . TYR A 69 ? 0.3980 0.3970 0.2642 -0.0362 -0.0362 -0.0462 764 TYR A CB \n414 C CG . TYR A 69 ? 0.4003 0.3917 0.2805 -0.0287 -0.0507 -0.0470 764 TYR A CG \n415 C CD1 . TYR A 69 ? 0.4111 0.4108 0.3080 -0.0230 -0.0491 -0.0563 764 TYR A CD1 \n416 C CD2 . TYR A 69 ? 0.4712 0.4471 0.3502 -0.0273 -0.0668 -0.0392 764 TYR A CD2 \n417 C CE1 . TYR A 69 ? 0.3895 0.3823 0.3012 -0.0183 -0.0626 -0.0572 764 TYR A CE1 \n418 C CE2 . TYR A 69 ? 0.4262 0.3988 0.3231 -0.0214 -0.0806 -0.0412 764 TYR A CE2 \n419 C CZ . TYR A 69 ? 0.4251 0.4065 0.3384 -0.0180 -0.0778 -0.0499 764 TYR A CZ \n420 O OH . TYR A 69 ? 0.4176 0.3959 0.3498 -0.0142 -0.0912 -0.0520 764 TYR A OH \n421 N N . VAL A 70 ? 0.3868 0.4280 0.3154 -0.0197 -0.0155 -0.0556 765 VAL A N \n422 C CA . VAL A 70 ? 0.3942 0.4451 0.3492 -0.0093 -0.0132 -0.0604 765 VAL A CA \n423 C C . VAL A 70 ? 0.3668 0.4201 0.3409 -0.0038 -0.0130 -0.0521 765 VAL A C \n424 O O . VAL A 70 ? 0.3488 0.3987 0.3407 0.0030 -0.0165 -0.0497 765 VAL A O \n425 C CB . VAL A 70 ? 0.4258 0.4931 0.3829 -0.0075 -0.0027 -0.0729 765 VAL A CB \n426 C CG1 . VAL A 70 ? 0.4399 0.5113 0.4209 0.0045 -0.0034 -0.0774 765 VAL A CG1 \n427 C CG2 . VAL A 70 ? 0.4952 0.5598 0.4305 -0.0131 -0.0010 -0.0824 765 VAL A CG2 \n428 N N . MET A 71 ? 0.3348 0.3921 0.3029 -0.0082 -0.0086 -0.0477 766 MET A N \n429 C CA . MET A 71 ? 0.3058 0.3633 0.2867 -0.0036 -0.0083 -0.0406 766 MET A CA \n430 C C . MET A 71 ? 0.3238 0.3685 0.3099 -0.0012 -0.0163 -0.0321 766 MET A C \n431 O O . MET A 71 ? 0.3375 0.3821 0.3376 0.0047 -0.0153 -0.0279 766 MET A O \n432 C CB . MET A 71 ? 0.3275 0.3898 0.2984 -0.0104 -0.0034 -0.0387 766 MET A CB \n433 C CG . MET A 71 ? 0.3851 0.4660 0.3586 -0.0125 0.0055 -0.0482 766 MET A CG \n434 S SD . MET A 71 ? 0.4701 0.5563 0.4274 -0.0271 0.0119 -0.0474 766 MET A SD \n435 C CE . MET A 71 ? 0.5137 0.5815 0.4666 -0.0269 0.0046 -0.0348 766 MET A CE \n436 N N . ALA A 72 ? 0.3391 0.3730 0.3132 -0.0056 -0.0243 -0.0304 767 ALA A N \n437 C CA . ALA A 72 ? 0.3203 0.3451 0.3039 -0.0022 -0.0336 -0.0247 767 ALA A CA \n438 C C . ALA A 72 ? 0.3127 0.3390 0.3160 0.0023 -0.0377 -0.0275 767 ALA A C \n439 O O . ALA A 72 ? 0.3516 0.3766 0.3724 0.0059 -0.0428 -0.0242 767 ALA A O \n440 C CB . ALA A 72 ? 0.3375 0.3475 0.2995 -0.0079 -0.0439 -0.0214 767 ALA A CB \n441 N N . SER A 73 ? 0.3257 0.3552 0.3275 0.0018 -0.0355 -0.0345 768 SER A N \n442 C CA . SER A 73 ? 0.3571 0.3847 0.3739 0.0039 -0.0408 -0.0380 768 SER A CA \n443 C C . SER A 73 ? 0.3612 0.3930 0.3988 0.0090 -0.0339 -0.0377 768 SER A C \n444 O O . SER A 73 ? 0.3889 0.4177 0.4420 0.0094 -0.0374 -0.0388 768 SER A O \n445 C CB . SER A 73 ? 0.3962 0.4201 0.3964 0.0007 -0.0438 -0.0467 768 SER A CB \n446 O OG . SER A 73 ? 0.4795 0.5106 0.4799 0.0035 -0.0343 -0.0530 768 SER A OG \n447 N N . VAL A 74 ? 0.3441 0.3809 0.3803 0.0121 -0.0249 -0.0361 769 VAL A N \n448 C CA . VAL A 74 ? 0.3311 0.3669 0.3804 0.0171 -0.0196 -0.0349 769 VAL A CA \n449 C C . VAL A 74 ? 0.3565 0.3901 0.4222 0.0171 -0.0184 -0.0278 769 VAL A C \n450 O O . VAL A 74 ? 0.3949 0.4311 0.4620 0.0168 -0.0184 -0.0233 769 VAL A O \n451 C CB . VAL A 74 ? 0.3392 0.3799 0.3821 0.0212 -0.0129 -0.0351 769 VAL A CB \n452 C CG1 . VAL A 74 ? 0.3879 0.4348 0.4221 0.0221 -0.0123 -0.0447 769 VAL A CG1 \n453 C CG2 . VAL A 74 ? 0.3703 0.4148 0.4066 0.0196 -0.0105 -0.0297 769 VAL A CG2 \n454 N N . ASP A 75 ? 0.3411 0.3692 0.4192 0.0172 -0.0170 -0.0274 770 ASP A N \n455 C CA . ASP A 75 ? 0.3603 0.3883 0.4557 0.0154 -0.0130 -0.0217 770 ASP A CA \n456 C C . ASP A 75 ? 0.3189 0.3370 0.4149 0.0163 -0.0060 -0.0188 770 ASP A C \n457 O O . ASP A 75 ? 0.3314 0.3411 0.4336 0.0135 -0.0082 -0.0208 770 ASP A O \n458 C CB . ASP A 75 ? 0.3647 0.3951 0.4775 0.0105 -0.0209 -0.0244 770 ASP A CB \n459 C CG . ASP A 75 ? 0.4549 0.4905 0.5921 0.0076 -0.0154 -0.0204 770 ASP A CG \n460 O OD1 . ASP A 75 ? 0.4127 0.4502 0.5498 0.0097 -0.0051 -0.0153 770 ASP A OD1 \n461 O OD2 . ASP A 75 ? 0.5597 0.5981 0.7165 0.0027 -0.0212 -0.0234 770 ASP A OD2 \n462 N N . ASN A 76 ? 0.2877 0.3038 0.3736 0.0203 0.0011 -0.0141 771 ASN A N \n463 C CA . ASN A 76 ? 0.3199 0.3223 0.3997 0.0217 0.0071 -0.0096 771 ASN A CA \n464 C C . ASN A 76 ? 0.3138 0.3165 0.3868 0.0235 0.0158 -0.0033 771 ASN A C \n465 O O . ASN A 76 ? 0.3058 0.3166 0.3717 0.0270 0.0148 -0.0043 771 ASN A O \n466 C CB . ASN A 76 ? 0.3072 0.3023 0.3727 0.0282 0.0022 -0.0138 771 ASN A CB \n467 C CG . ASN A 76 ? 0.2930 0.2687 0.3483 0.0309 0.0049 -0.0087 771 ASN A CG \n468 O OD1 . ASN A 76 ? 0.3419 0.3135 0.3843 0.0352 0.0080 -0.0046 771 ASN A OD1 \n469 N ND2 . ASN A 76 ? 0.3275 0.2880 0.3862 0.0280 0.0027 -0.0088 771 ASN A ND2 \n470 N N . PRO A 77 ? 0.3448 0.3370 0.4176 0.0204 0.0248 0.0029 772 PRO A N \n471 C CA . PRO A 77 ? 0.3470 0.3384 0.4101 0.0222 0.0343 0.0079 772 PRO A CA \n472 C C . PRO A 77 ? 0.3500 0.3355 0.3898 0.0300 0.0310 0.0082 772 PRO A C \n473 O O . PRO A 77 ? 0.3581 0.3450 0.3891 0.0323 0.0359 0.0102 772 PRO A O \n474 C CB . PRO A 77 ? 0.3913 0.3684 0.4526 0.0159 0.0453 0.0145 772 PRO A CB \n475 C CG . PRO A 77 ? 0.4329 0.4080 0.5113 0.0090 0.0418 0.0127 772 PRO A CG \n476 C CD . PRO A 77 ? 0.3328 0.3122 0.4123 0.0137 0.0277 0.0055 772 PRO A CD \n477 N N . HIS A 78 ? 0.3155 0.2951 0.3471 0.0345 0.0223 0.0051 773 HIS A N \n478 C CA . HIS A 78 ? 0.3037 0.2801 0.3178 0.0421 0.0175 0.0039 773 HIS A CA \n479 C C . HIS A 78 ? 0.2813 0.2745 0.2996 0.0450 0.0100 -0.0040 773 HIS A C \n480 O O . HIS A 78 ? 0.2905 0.2841 0.3004 0.0511 0.0044 -0.0073 773 HIS A O \n481 C CB . HIS A 78 ? 0.3316 0.2863 0.3307 0.0467 0.0138 0.0067 773 HIS A CB \n482 C CG . HIS A 78 ? 0.4116 0.3468 0.4009 0.0413 0.0233 0.0159 773 HIS A CG \n483 N ND1 . HIS A 78 ? 0.4580 0.3899 0.4350 0.0398 0.0328 0.0212 773 HIS A ND1 \n484 C CD2 . HIS A 78 ? 0.4396 0.3587 0.4302 0.0355 0.0264 0.0201 773 HIS A CD2 \n485 C CE1 . HIS A 78 ? 0.4444 0.3599 0.4149 0.0328 0.0429 0.0285 773 HIS A CE1 \n486 N NE2 . HIS A 78 ? 0.4577 0.3649 0.4366 0.0294 0.0390 0.0285 773 HIS A NE2 \n487 N N . VAL A 79 ? 0.2669 0.2736 0.2977 0.0402 0.0096 -0.0072 774 VAL A N \n488 C CA . VAL A 79 ? 0.2638 0.2848 0.2958 0.0398 0.0048 -0.0138 774 VAL A CA \n489 C C . VAL A 79 ? 0.2346 0.2626 0.2691 0.0350 0.0064 -0.0120 774 VAL A C \n490 O O . VAL A 79 ? 0.2785 0.3060 0.3233 0.0318 0.0077 -0.0098 774 VAL A O \n491 C CB . VAL A 79 ? 0.2774 0.3023 0.3165 0.0388 0.0002 -0.0207 774 VAL A CB \n492 C CG1 . VAL A 79 ? 0.3112 0.3510 0.3477 0.0370 -0.0021 -0.0278 774 VAL A CG1 \n493 C CG2 . VAL A 79 ? 0.2979 0.3119 0.3354 0.0450 -0.0028 -0.0231 774 VAL A CG2 \n494 N N . CYS A 80 ? 0.2817 0.3150 0.3080 0.0349 0.0055 -0.0130 775 CYS A N \n495 C CA . CYS A 80 ? 0.2612 0.2972 0.2868 0.0308 0.0047 -0.0116 775 CYS A CA \n496 C C . CYS A 80 ? 0.2856 0.3266 0.3138 0.0256 -0.0001 -0.0149 775 CYS A C \n497 O O . CYS A 80 ? 0.2962 0.3420 0.3236 0.0246 -0.0016 -0.0201 775 CYS A O \n498 C CB . CYS A 80 ? 0.2760 0.3133 0.2902 0.0302 0.0039 -0.0121 775 CYS A CB \n499 S SG . CYS A 80 ? 0.3408 0.3689 0.3459 0.0363 0.0078 -0.0086 775 CYS A SG \n500 N N . ARG A 81 ? 0.3049 0.3432 0.3353 0.0231 -0.0031 -0.0126 776 ARG A N \n501 C CA . ARG A 81 ? 0.3048 0.3433 0.3329 0.0182 -0.0097 -0.0147 776 ARG A CA \n502 C C . ARG A 81 ? 0.2807 0.3143 0.2945 0.0142 -0.0137 -0.0128 776 ARG A C \n503 O O . ARG A 81 ? 0.2978 0.3265 0.3115 0.0168 -0.0133 -0.0094 776 ARG A O \n504 C CB . ARG A 81 ? 0.3169 0.3536 0.3612 0.0194 -0.0134 -0.0136 776 ARG A CB \n505 C CG . ARG A 81 ? 0.4333 0.4683 0.4752 0.0153 -0.0226 -0.0166 776 ARG A CG \n506 C CD . ARG A 81 ? 0.4104 0.4459 0.4730 0.0167 -0.0285 -0.0164 776 ARG A CD \n507 N NE . ARG A 81 ? 0.5530 0.5860 0.6200 0.0191 -0.0345 -0.0138 776 ARG A NE \n508 C CZ . ARG A 81 ? 0.5265 0.5510 0.5799 0.0174 -0.0460 -0.0134 776 ARG A CZ \n509 N NH1 . ARG A 81 ? 0.5020 0.5202 0.5337 0.0116 -0.0510 -0.0151 776 ARG A NH1 \n510 N NH2 . ARG A 81 ? 0.6120 0.6325 0.6715 0.0218 -0.0526 -0.0115 776 ARG A NH2 \n511 N N . LEU A 82 ? 0.3005 0.3332 0.3002 0.0073 -0.0171 -0.0150 777 LEU A N \n512 C CA . LEU A 82 ? 0.3059 0.3284 0.2879 0.0013 -0.0221 -0.0119 777 LEU A CA \n513 C C . LEU A 82 ? 0.3486 0.3604 0.3341 0.0040 -0.0323 -0.0089 777 LEU A C \n514 O O . LEU A 82 ? 0.3732 0.3863 0.3657 0.0048 -0.0372 -0.0110 777 LEU A O \n515 C CB . LEU A 82 ? 0.3419 0.3657 0.3046 -0.0087 -0.0208 -0.0152 777 LEU A CB \n516 C CG . LEU A 82 ? 0.4905 0.5040 0.4303 -0.0187 -0.0219 -0.0120 777 LEU A CG \n517 C CD1 . LEU A 82 ? 0.4862 0.5059 0.4300 -0.0189 -0.0158 -0.0120 777 LEU A CD1 \n518 C CD2 . LEU A 82 ? 0.5096 0.5262 0.4313 -0.0295 -0.0181 -0.0161 777 LEU A CD2 \n519 N N . LEU A 83 ? 0.3374 0.3385 0.3192 0.0061 -0.0369 -0.0049 778 LEU A N \n520 C CA . LEU A 83 ? 0.3674 0.3586 0.3552 0.0108 -0.0489 -0.0031 778 LEU A CA \n521 C C . LEU A 83 ? 0.4091 0.3818 0.3698 0.0038 -0.0604 -0.0003 778 LEU A C \n522 O O . LEU A 83 ? 0.4380 0.4025 0.3987 0.0059 -0.0732 -0.0001 778 LEU A O \n523 C CB . LEU A 83 ? 0.3715 0.3587 0.3694 0.0188 -0.0488 -0.0016 778 LEU A CB \n524 C CG . LEU A 83 ? 0.4448 0.4460 0.4654 0.0259 -0.0372 -0.0036 778 LEU A CG \n525 C CD1 . LEU A 83 ? 0.4673 0.4614 0.4907 0.0330 -0.0373 -0.0033 778 LEU A CD1 \n526 C CD2 . LEU A 83 ? 0.5306 0.5440 0.5773 0.0294 -0.0370 -0.0061 778 LEU A CD2 \n527 N N . GLY A 84 ? 0.3999 0.3646 0.3365 -0.0050 -0.0565 0.0019 779 GLY A N \n528 C CA . GLY A 84 ? 0.4360 0.3780 0.3406 -0.0139 -0.0659 0.0062 779 GLY A CA \n529 C C . GLY A 84 ? 0.4161 0.3561 0.2972 -0.0276 -0.0566 0.0073 779 GLY A C \n530 O O . GLY A 84 ? 0.4070 0.3636 0.2988 -0.0287 -0.0447 0.0042 779 GLY A O \n531 N N . ILE A 85 ? 0.4457 0.3643 0.2937 -0.0386 -0.0628 0.0115 780 ILE A N \n532 C CA . ILE A 85 ? 0.4612 0.3776 0.2850 -0.0550 -0.0528 0.0124 780 ILE A CA \n533 C C . ILE A 85 ? 0.5348 0.4154 0.3220 -0.0645 -0.0637 0.0210 780 ILE A C \n534 O O . ILE A 85 ? 0.5552 0.4132 0.3286 -0.0600 -0.0796 0.0252 780 ILE A O \n535 C CB . ILE A 85 ? 0.4613 0.3945 0.2789 -0.0630 -0.0423 0.0062 780 ILE A CB \n536 C CG1 . ILE A 85 ? 0.5225 0.4631 0.3246 -0.0799 -0.0279 0.0044 780 ILE A CG1 \n537 C CG2 . ILE A 85 ? 0.5194 0.4338 0.3128 -0.0650 -0.0534 0.0082 780 ILE A CG2 \n538 C CD1 . ILE A 85 ? 0.5337 0.5019 0.3441 -0.0833 -0.0138 -0.0057 780 ILE A CD1 \n539 N N . CYS A 86 ? 0.5374 0.4117 0.3092 -0.0776 -0.0565 0.0235 781 CYS A N \n540 C CA . CYS A 86 ? 0.6331 0.4702 0.3648 -0.0906 -0.0647 0.0324 781 CYS A CA \n541 C C . CYS A 86 ? 0.6545 0.4965 0.3638 -0.1135 -0.0488 0.0319 781 CYS A C \n542 O O . CYS A 86 ? 0.6334 0.4962 0.3588 -0.1195 -0.0361 0.0276 781 CYS A O \n543 C CB . CYS A 86 ? 0.6502 0.4676 0.3851 -0.0846 -0.0740 0.0365 781 CYS A CB \n544 S SG . CYS A 86 ? 0.7502 0.5130 0.4328 -0.0996 -0.0878 0.0485 781 CYS A SG \n545 N N . LEU A 87 ? 0.7143 0.5380 0.3864 -0.1265 -0.0494 0.0357 782 LEU A N \n546 C CA . LEU A 87 ? 0.7875 0.6170 0.4364 -0.1499 -0.0317 0.0345 782 LEU A CA \n547 C C . LEU A 87 ? 0.8580 0.6433 0.4596 -0.1687 -0.0377 0.0463 782 LEU A C \n548 O O . LEU A 87 ? 0.9112 0.6598 0.4734 -0.1715 -0.0508 0.0545 782 LEU A O \n549 C CB . LEU A 87 ? 0.8086 0.6508 0.4457 -0.1536 -0.0237 0.0287 782 LEU A CB \n550 C CG . LEU A 87 ? 0.7937 0.6766 0.4716 -0.1382 -0.0165 0.0164 782 LEU A CG \n551 C CD1 . LEU A 87 ? 0.8714 0.7598 0.5282 -0.1454 -0.0082 0.0105 782 LEU A CD1 \n552 C CD2 . LEU A 87 ? 0.8173 0.7386 0.5340 -0.1373 -0.0011 0.0076 782 LEU A CD2 \n553 N N . THR A 88 ? 0.8880 0.6746 0.4927 -0.1812 -0.0295 0.0473 783 THR A N \n554 C CA . THR A 88 ? 0.9757 0.7214 0.5358 -0.2034 -0.0318 0.0582 783 THR A CA \n555 C C . THR A 88 ? 0.9941 0.7650 0.5537 -0.2290 -0.0068 0.0530 783 THR A C \n556 O O . THR A 88 ? 0.9871 0.7861 0.5486 -0.2359 0.0097 0.0454 783 THR A O \n557 C CB . THR A 88 ? 0.9795 0.6964 0.5426 -0.1957 -0.0483 0.0644 783 THR A CB \n558 O OG1 . THR A 88 ? 0.9282 0.6803 0.5352 -0.1900 -0.0393 0.0555 783 THR A OG1 \n559 C CG2 . THR A 88 ? 0.9590 0.6540 0.5260 -0.1700 -0.0722 0.0677 783 THR A CG2 \n560 N N . SER A 89 ? 1.0100 0.7723 0.5693 -0.2427 -0.0042 0.0557 784 SER A N \n561 C CA . SER A 89 ? 1.0182 0.8121 0.5901 -0.2655 0.0187 0.0485 784 SER A CA \n562 C C . SER A 89 ? 0.9358 0.7879 0.5667 -0.2499 0.0284 0.0330 784 SER A C \n563 O O . SER A 89 ? 0.9112 0.8031 0.5614 -0.2620 0.0484 0.0225 784 SER A O \n564 C CB . SER A 89 ? 1.0630 0.8298 0.6219 -0.2828 0.0152 0.0553 784 SER A CB \n565 O OG . SER A 89 ? 1.1906 0.8950 0.6975 -0.2890 -0.0016 0.0708 784 SER A OG \n566 N N . THR A 90 ? 0.8742 0.7300 0.5329 -0.2228 0.0139 0.0314 785 THR A N \n567 C CA . THR A 90 ? 0.8150 0.7175 0.5242 -0.2050 0.0192 0.0188 785 THR A CA \n568 C C . THR A 90 ? 0.7579 0.6673 0.4786 -0.1814 0.0121 0.0168 785 THR A C \n569 O O . THR A 90 ? 0.7923 0.6699 0.4871 -0.1757 -0.0006 0.0250 785 THR A O \n570 C CB . THR A 90 ? 0.7803 0.6817 0.5132 -0.1938 0.0094 0.0181 785 THR A CB \n571 O OG1 . THR A 90 ? 0.8252 0.6890 0.5435 -0.1784 -0.0096 0.0270 785 THR A OG1 \n572 C CG2 . THR A 90 ? 0.8043 0.7001 0.5308 -0.2167 0.0146 0.0187 785 THR A CG2 \n573 N N . VAL A 91 ? 0.6828 0.6325 0.4428 -0.1677 0.0189 0.0056 786 VAL A N \n574 C CA . VAL A 91 ? 0.6212 0.5786 0.3981 -0.1450 0.0118 0.0031 786 VAL A CA \n575 C C . VAL A 91 ? 0.5613 0.5167 0.3620 -0.1269 0.0010 0.0042 786 VAL A C \n576 O O . VAL A 91 ? 0.5869 0.5609 0.4095 -0.1263 0.0052 -0.0011 786 VAL A O \n577 C CB . VAL A 91 ? 0.6150 0.6135 0.4182 -0.1402 0.0250 -0.0097 786 VAL A CB \n578 C CG1 . VAL A 91 ? 0.6253 0.6281 0.4450 -0.1183 0.0172 -0.0116 786 VAL A CG1 \n579 C CG2 . VAL A 91 ? 0.6906 0.6939 0.4703 -0.1588 0.0388 -0.0130 786 VAL A CG2 \n580 N N . GLN A 92 ? 0.5394 0.4719 0.3348 -0.1126 -0.0129 0.0104 787 GLN A N \n581 C CA . GLN A 92 ? 0.5084 0.4419 0.3274 -0.0938 -0.0207 0.0099 787 GLN A CA \n582 C C . GLN A 92 ? 0.4851 0.4312 0.3241 -0.0760 -0.0233 0.0071 787 GLN A C \n583 O O . GLN A 92 ? 0.5077 0.4414 0.3345 -0.0741 -0.0299 0.0101 787 GLN A O \n584 C CB . GLN A 92 ? 0.5325 0.4291 0.3334 -0.0917 -0.0346 0.0181 787 GLN A CB \n585 C CG . GLN A 92 ? 0.6032 0.4848 0.3880 -0.1076 -0.0335 0.0207 787 GLN A CG \n586 C CD . GLN A 92 ? 0.6745 0.5156 0.4399 -0.1040 -0.0489 0.0281 787 GLN A CD \n587 O OE1 . GLN A 92 ? 0.6306 0.4684 0.4095 -0.0925 -0.0536 0.0259 787 GLN A OE1 \n588 N NE2 . GLN A 92 ? 0.6740 0.4819 0.4054 -0.1133 -0.0572 0.0364 787 GLN A NE2 \n589 N N . LEU A 93 ? 0.4069 0.3757 0.2749 -0.0639 -0.0191 0.0014 788 LEU A N \n590 C CA . LEU A 93 ? 0.4112 0.3927 0.3000 -0.0489 -0.0198 -0.0015 788 LEU A CA \n591 C C . LEU A 93 ? 0.3833 0.3561 0.2847 -0.0346 -0.0262 0.0010 788 LEU A C \n592 O O . LEU A 93 ? 0.3834 0.3555 0.2880 -0.0332 -0.0250 0.0004 788 LEU A O \n593 C CB . LEU A 93 ? 0.3932 0.4045 0.3025 -0.0463 -0.0095 -0.0098 788 LEU A CB \n594 C CG . LEU A 93 ? 0.4303 0.4575 0.3336 -0.0593 -0.0001 -0.0158 788 LEU A CG \n595 C CD1 . LEU A 93 ? 0.4624 0.5184 0.3908 -0.0525 0.0071 -0.0252 788 LEU A CD1 \n596 C CD2 . LEU A 93 ? 0.4558 0.4749 0.3419 -0.0639 -0.0011 -0.0150 788 LEU A CD2 \n597 N N . ILE A 94 ? 0.3755 0.3425 0.2842 -0.0247 -0.0329 0.0028 789 ILE A N \n598 C CA . ILE A 94 ? 0.3533 0.3141 0.2758 -0.0115 -0.0374 0.0039 789 ILE A CA \n599 C C . ILE A 94 ? 0.3116 0.2905 0.2593 -0.0011 -0.0324 0.0006 789 ILE A C \n600 O O . ILE A 94 ? 0.3126 0.2984 0.2656 -0.0014 -0.0333 -0.0007 789 ILE A O \n601 C CB . ILE A 94 ? 0.3929 0.3301 0.3058 -0.0082 -0.0511 0.0082 789 ILE A CB \n602 C CG1 . ILE A 94 ? 0.4472 0.3591 0.3312 -0.0186 -0.0573 0.0129 789 ILE A CG1 \n603 C CG2 . ILE A 94 ? 0.3872 0.3241 0.3207 0.0068 -0.0538 0.0067 789 ILE A CG2 \n604 C CD1 . ILE A 94 ? 0.5528 0.4542 0.4101 -0.0333 -0.0596 0.0163 789 ILE A CD1 \n605 N N . THR A 95 ? 0.3132 0.2979 0.2736 0.0070 -0.0270 -0.0008 790 THR A N \n606 C CA . THR A 95 ? 0.3087 0.3076 0.2894 0.0148 -0.0206 -0.0029 790 THR A CA \n607 C C . THR A 95 ? 0.3012 0.2970 0.2914 0.0244 -0.0176 -0.0029 790 THR A C \n608 O O . THR A 95 ? 0.3147 0.2992 0.2948 0.0255 -0.0196 -0.0026 790 THR A O \n609 C CB . THR A 95 ? 0.3324 0.3450 0.3141 0.0125 -0.0130 -0.0059 790 THR A CB \n610 O OG1 . THR A 95 ? 0.3389 0.3600 0.3365 0.0186 -0.0086 -0.0068 790 THR A OG1 \n611 C CG2 . THR A 95 ? 0.2851 0.2965 0.2600 0.0131 -0.0099 -0.0068 790 THR A CG2 \n612 N N . GLN A 96 ? 0.2909 0.2961 0.2991 0.0304 -0.0117 -0.0038 791 GLN A N \n613 C CA . GLN A 96 ? 0.3170 0.3213 0.3338 0.0386 -0.0054 -0.0046 791 GLN A CA \n614 C C . GLN A 96 ? 0.2957 0.2952 0.2975 0.0395 0.0002 -0.0050 791 GLN A C \n615 O O . GLN A 96 ? 0.3252 0.3289 0.3200 0.0363 0.0026 -0.0048 791 GLN A O \n616 C CB . GLN A 96 ? 0.3475 0.3631 0.3848 0.0415 0.0024 -0.0050 791 GLN A CB \n617 C CG . GLN A 96 ? 0.3715 0.3877 0.4158 0.0481 0.0126 -0.0063 791 GLN A CG \n618 C CD . GLN A 96 ? 0.4865 0.5138 0.5518 0.0482 0.0218 -0.0064 791 GLN A CD \n619 O OE1 . GLN A 96 ? 0.5004 0.5329 0.5733 0.0435 0.0198 -0.0052 791 GLN A OE1 \n620 N NE2 . GLN A 96 ? 0.4523 0.4823 0.5259 0.0527 0.0329 -0.0083 791 GLN A NE2 \n621 N N . LEU A 97 ? 0.2870 0.2771 0.2839 0.0448 0.0008 -0.0065 792 LEU A N \n622 C CA . LEU A 97 ? 0.2974 0.2808 0.2782 0.0464 0.0050 -0.0077 792 LEU A CA \n623 C C . LEU A 97 ? 0.3479 0.3364 0.3307 0.0502 0.0162 -0.0073 792 LEU A C \n624 O O . LEU A 97 ? 0.3627 0.3560 0.3593 0.0544 0.0241 -0.0076 792 LEU A O \n625 C CB . LEU A 97 ? 0.3334 0.3025 0.3067 0.0517 0.0024 -0.0106 792 LEU A CB \n626 C CG . LEU A 97 ? 0.3463 0.3048 0.2997 0.0531 0.0044 -0.0129 792 LEU A CG \n627 C CD1 . LEU A 97 ? 0.3565 0.3122 0.2959 0.0435 -0.0035 -0.0121 792 LEU A CD1 \n628 C CD2 . LEU A 97 ? 0.4149 0.3586 0.3633 0.0608 0.0032 -0.0174 792 LEU A CD2 \n629 N N . MET A 98 ? 0.3181 0.3052 0.2872 0.0483 0.0164 -0.0067 793 MET A N \n630 C CA . MET A 98 ? 0.3401 0.3255 0.3033 0.0517 0.0248 -0.0051 793 MET A CA \n631 C C . MET A 98 ? 0.3347 0.3070 0.2775 0.0560 0.0272 -0.0072 793 MET A C \n632 O O . MET A 98 ? 0.3577 0.3245 0.2858 0.0546 0.0196 -0.0090 793 MET A O \n633 C CB . MET A 98 ? 0.3219 0.3117 0.2822 0.0489 0.0207 -0.0038 793 MET A CB \n634 C CG . MET A 98 ? 0.3353 0.3367 0.3131 0.0448 0.0183 -0.0032 793 MET A CG \n635 S SD . MET A 98 ? 0.4092 0.4119 0.4011 0.0460 0.0281 0.0001 793 MET A SD \n636 C CE . MET A 98 ? 0.4711 0.4825 0.4845 0.0442 0.0258 -0.0015 793 MET A CE \n637 N N . PRO A 99 ? 0.5263 0.3776 0.3826 0.1684 0.0480 -0.0083 794 PRO A N \n638 C CA . PRO A 99 ? 0.5414 0.3568 0.3709 0.1765 0.0538 -0.0113 794 PRO A CA \n639 C C . PRO A 99 ? 0.5124 0.3104 0.3274 0.1643 0.0556 -0.0170 794 PRO A C \n640 O O . PRO A 99 ? 0.5559 0.3210 0.3455 0.1688 0.0595 -0.0205 794 PRO A O \n641 C CB . PRO A 99 ? 0.5887 0.4194 0.4267 0.1969 0.0621 -0.0108 794 PRO A CB \n642 C CG . PRO A 99 ? 0.5134 0.3906 0.3842 0.1938 0.0618 -0.0094 794 PRO A CG \n643 C CD . PRO A 99 ? 0.5407 0.4296 0.4223 0.1780 0.0519 -0.0072 794 PRO A CD \n644 N N . PHE A 100 ? 0.4746 0.2930 0.3038 0.1498 0.0527 -0.0181 795 PHE A N \n645 C CA . PHE A 100 ? 0.4799 0.2833 0.2954 0.1377 0.0526 -0.0227 795 PHE A CA \n646 C C . PHE A 100 ? 0.4928 0.2836 0.3018 0.1205 0.0435 -0.0229 795 PHE A C \n647 O O . PHE A 100 ? 0.5099 0.2905 0.3088 0.1094 0.0414 -0.0264 795 PHE A O \n648 C CB . PHE A 100 ? 0.4559 0.2868 0.2884 0.1340 0.0564 -0.0238 795 PHE A CB \n649 C CG . PHE A 100 ? 0.4875 0.3264 0.3215 0.1486 0.0671 -0.0247 795 PHE A CG \n650 C CD1 . PHE A 100 ? 0.4740 0.3423 0.3308 0.1597 0.0707 -0.0215 795 PHE A CD1 \n651 C CD2 . PHE A 100 ? 0.5316 0.3497 0.3440 0.1512 0.0736 -0.0291 795 PHE A CD2 \n652 C CE1 . PHE A 100 ? 0.5323 0.4115 0.3926 0.1733 0.0814 -0.0223 795 PHE A CE1 \n653 C CE2 . PHE A 100 ? 0.5819 0.4080 0.3951 0.1652 0.0848 -0.0301 795 PHE A CE2 \n654 C CZ . PHE A 100 ? 0.5797 0.4372 0.4178 0.1765 0.0891 -0.0265 795 PHE A CZ \n655 N N . GLY A 101 ? 0.4772 0.2700 0.2917 0.1185 0.0381 -0.0190 796 GLY A N \n656 C CA . GLY A 101 ? 0.4623 0.2439 0.2707 0.1027 0.0305 -0.0188 796 GLY A CA \n657 C C . GLY A 101 ? 0.4684 0.2761 0.2962 0.0894 0.0257 -0.0188 796 GLY A C \n658 O O . GLY A 101 ? 0.4477 0.2843 0.2964 0.0919 0.0273 -0.0178 796 GLY A O \n659 N N . CYS A 102 ? 0.4492 0.2471 0.2705 0.0750 0.0200 -0.0198 797 CYS A N \n660 C CA . CYS A 102 ? 0.4456 0.2677 0.2852 0.0637 0.0153 -0.0196 797 CYS A CA \n661 C C . CYS A 102 ? 0.4369 0.2642 0.2772 0.0596 0.0159 -0.0230 797 CYS A C \n662 O O . CYS A 102 ? 0.4338 0.2414 0.2559 0.0609 0.0181 -0.0262 797 CYS A O \n663 C CB . CYS A 102 ? 0.5006 0.3167 0.3374 0.0506 0.0091 -0.0187 797 CYS A CB \n664 S SG . CYS A 102 ? 0.6136 0.4020 0.4282 0.0387 0.0057 -0.0228 797 CYS A SG \n665 N N . LEU A 103 ? 0.4190 0.2720 0.2792 0.0551 0.0142 -0.0223 798 LEU A N \n666 C CA . LEU A 103 ? 0.3996 0.2591 0.2618 0.0523 0.0149 -0.0242 798 LEU A CA \n667 C C . LEU A 103 ? 0.3918 0.2376 0.2407 0.0420 0.0095 -0.0267 798 LEU A C \n668 O O . LEU A 103 ? 0.4276 0.2667 0.2663 0.0421 0.0108 -0.0287 798 LEU A O \n669 C CB . LEU A 103 ? 0.3742 0.2617 0.2599 0.0503 0.0144 -0.0225 798 LEU A CB \n670 C CG . LEU A 103 ? 0.3563 0.2515 0.2456 0.0493 0.0168 -0.0231 798 LEU A CG \n671 C CD1 . LEU A 103 ? 0.4112 0.3001 0.2916 0.0581 0.0248 -0.0238 798 LEU A CD1 \n672 C CD2 . LEU A 103 ? 0.3950 0.3148 0.3071 0.0469 0.0161 -0.0216 798 LEU A CD2 \n673 N N . LEU A 104 ? 0.4256 0.2675 0.2735 0.0330 0.0035 -0.0264 799 LEU A N \n674 C CA . LEU A 104 ? 0.4386 0.2706 0.2759 0.0221 -0.0027 -0.0289 799 LEU A CA \n675 C C . LEU A 104 ? 0.4708 0.2741 0.2818 0.0238 -0.0011 -0.0325 799 LEU A C \n676 O O . LEU A 104 ? 0.4930 0.2909 0.2938 0.0211 -0.0029 -0.0351 799 LEU A O \n677 C CB . LEU A 104 ? 0.4269 0.2602 0.2682 0.0118 -0.0082 -0.0279 799 LEU A CB \n678 C CG . LEU A 104 ? 0.4765 0.3032 0.3093 -0.0008 -0.0153 -0.0305 799 LEU A CG \n679 C CD1 . LEU A 104 ? 0.4450 0.2893 0.2874 -0.0025 -0.0189 -0.0310 799 LEU A CD1 \n680 C CD2 . LEU A 104 ? 0.4683 0.2995 0.3076 -0.0111 -0.0191 -0.0289 799 LEU A CD2 \n681 N N . ASP A 105 ? 0.4818 0.2653 0.2804 0.0288 0.0023 -0.0326 800 ASP A N \n682 C CA . ASP A 105 ? 0.5340 0.2864 0.3052 0.0319 0.0047 -0.0367 800 ASP A CA \n683 C C . ASP A 105 ? 0.5217 0.2760 0.2887 0.0424 0.0113 -0.0382 800 ASP A C \n684 O O . ASP A 105 ? 0.5469 0.2840 0.2939 0.0413 0.0114 -0.0424 800 ASP A O \n685 C CB . ASP A 105 ? 0.5464 0.2774 0.3063 0.0387 0.0085 -0.0356 800 ASP A CB \n686 C CG . ASP A 105 ? 0.6914 0.4125 0.4484 0.0268 0.0029 -0.0342 800 ASP A CG \n687 O OD1 . ASP A 105 ? 0.8059 0.5147 0.5583 0.0322 0.0055 -0.0313 800 ASP A OD1 \n688 O OD2 . ASP A 105 ? 0.8019 0.5284 0.5613 0.0124 -0.0039 -0.0356 800 ASP A OD2 \n689 N N . TYR A 106 ? 0.5041 0.2798 0.2896 0.0520 0.0168 -0.0349 801 TYR A N \n690 C CA . TYR A 106 ? 0.5125 0.2940 0.2974 0.0615 0.0244 -0.0355 801 TYR A CA \n691 C C . TYR A 106 ? 0.4934 0.2792 0.2745 0.0547 0.0219 -0.0370 801 TYR A C \n692 O O . TYR A 106 ? 0.5197 0.2915 0.2820 0.0585 0.0261 -0.0399 801 TYR A O \n693 C CB . TYR A 106 ? 0.4995 0.3076 0.3086 0.0700 0.0296 -0.0316 801 TYR A CB \n694 C CG . TYR A 106 ? 0.5256 0.3382 0.3332 0.0808 0.0393 -0.0321 801 TYR A CG \n695 C CD1 . TYR A 106 ? 0.5333 0.3600 0.3473 0.0779 0.0416 -0.0315 801 TYR A CD1 \n696 C CD2 . TYR A 106 ? 0.5368 0.3390 0.3359 0.0942 0.0467 -0.0329 801 TYR A CD2 \n697 C CE1 . TYR A 106 ? 0.5241 0.3556 0.3366 0.0866 0.0514 -0.0315 801 TYR A CE1 \n698 C CE2 . TYR A 106 ? 0.5463 0.3550 0.3451 0.1043 0.0565 -0.0334 801 TYR A CE2 \n699 C CZ . TYR A 106 ? 0.5565 0.3802 0.3619 0.0998 0.0592 -0.0327 801 TYR A CZ \n700 O OH . TYR A 106 ? 0.5955 0.4262 0.4003 0.1089 0.0700 -0.0328 801 TYR A OH \n701 N N . VAL A 107 ? 0.4880 0.2918 0.2848 0.0454 0.0152 -0.0349 802 VAL A N \n702 C CA . VAL A 107 ? 0.5014 0.3089 0.2942 0.0401 0.0120 -0.0354 802 VAL A CA \n703 C C . VAL A 107 ? 0.5540 0.3396 0.3224 0.0328 0.0057 -0.0396 802 VAL A C \n704 O O . VAL A 107 ? 0.5752 0.3547 0.3295 0.0325 0.0055 -0.0411 802 VAL A O \n705 C CB . VAL A 107 ? 0.4739 0.3064 0.2898 0.0341 0.0069 -0.0319 802 VAL A CB \n706 C CG1 . VAL A 107 ? 0.4716 0.3242 0.3090 0.0405 0.0133 -0.0287 802 VAL A CG1 \n707 C CG2 . VAL A 107 ? 0.4598 0.2960 0.2830 0.0247 -0.0017 -0.0320 802 VAL A CG2 \n708 N N . ARG A 108 ? 0.5527 0.3255 0.3149 0.0264 0.0005 -0.0416 803 ARG A N \n709 C CA . ARG A 108 ? 0.5859 0.3365 0.3244 0.0178 -0.0059 -0.0465 803 ARG A CA \n710 C C . ARG A 108 ? 0.6340 0.3573 0.3445 0.0255 0.0006 -0.0510 803 ARG A C \n711 O O . ARG A 108 ? 0.6419 0.3506 0.3308 0.0214 -0.0028 -0.0552 803 ARG A O \n712 C CB . ARG A 108 ? 0.5811 0.3240 0.3202 0.0080 -0.0117 -0.0472 803 ARG A CB \n713 C CG . ARG A 108 ? 0.5726 0.3414 0.3357 -0.0014 -0.0190 -0.0439 803 ARG A CG \n714 C CD . ARG A 108 ? 0.5931 0.3539 0.3562 -0.0108 -0.0226 -0.0440 803 ARG A CD \n715 N NE . ARG A 108 ? 0.5379 0.3233 0.3219 -0.0209 -0.0294 -0.0417 803 ARG A NE \n716 C CZ . ARG A 108 ? 0.5470 0.3342 0.3374 -0.0300 -0.0320 -0.0404 803 ARG A CZ \n717 N NH1 . ARG A 108 ? 0.6037 0.3668 0.3801 -0.0307 -0.0287 -0.0408 803 ARG A NH1 \n718 N NH2 . ARG A 108 ? 0.5094 0.3217 0.3196 -0.0381 -0.0374 -0.0385 803 ARG A NH2 \n719 N N . GLU A 109 ? 0.6156 0.3327 0.3262 0.0373 0.0099 -0.0503 804 GLU A N \n720 C CA . GLU A 109 ? 0.6828 0.3729 0.3671 0.0467 0.0174 -0.0548 804 GLU A CA \n721 C C . GLU A 109 ? 0.6610 0.3578 0.3408 0.0555 0.0253 -0.0549 804 GLU A C \n722 O O . GLU A 109 ? 0.7037 0.3781 0.3566 0.0594 0.0292 -0.0598 804 GLU A O \n723 C CB . GLU A 109 ? 0.7160 0.3956 0.4010 0.0572 0.0241 -0.0539 804 GLU A CB \n724 C CG . GLU A 109 ? 0.8069 0.4673 0.4845 0.0485 0.0177 -0.0549 804 GLU A CG \n725 C CD . GLU A 109 ? 0.9492 0.5795 0.5977 0.0375 0.0116 -0.0616 804 GLU A CD \n726 O OE1 . GLU A 109 ? 0.9906 0.6207 0.6413 0.0222 0.0022 -0.0619 804 GLU A OE1 \n727 O OE2 . GLU A 109 ? 0.9113 0.5192 0.5346 0.0438 0.0164 -0.0669 804 GLU A OE2 \n728 N N . HIS A 110 ? 0.6017 0.3281 0.3064 0.0577 0.0278 -0.0495 805 HIS A N \n729 C CA . HIS A 110 ? 0.6253 0.3607 0.3289 0.0654 0.0366 -0.0482 805 HIS A CA \n730 C C . HIS A 110 ? 0.6126 0.3616 0.3204 0.0576 0.0315 -0.0456 805 HIS A C \n731 O O . HIS A 110 ? 0.6292 0.3921 0.3442 0.0620 0.0385 -0.0422 805 HIS A O \n732 C CB . HIS A 110 ? 0.5861 0.3432 0.3137 0.0756 0.0458 -0.0440 805 HIS A CB \n733 C CG . HIS A 110 ? 0.6335 0.3784 0.3565 0.0863 0.0515 -0.0457 805 HIS A CG \n734 N ND1 . HIS A 110 ? 0.6755 0.4190 0.4077 0.0849 0.0465 -0.0445 805 HIS A ND1 \n735 C CD2 . HIS A 110 ? 0.7038 0.4359 0.4124 0.0994 0.0620 -0.0483 805 HIS A CD2 \n736 C CE1 . HIS A 110 ? 0.7108 0.4403 0.4342 0.0970 0.0531 -0.0459 805 HIS A CE1 \n737 N NE2 . HIS A 110 ? 0.7212 0.4444 0.4312 0.1065 0.0626 -0.0485 805 HIS A NE2 \n738 N N . LYS A 111 ? 0.6566 0.4011 0.3590 0.0461 0.0196 -0.0469 806 LYS A N \n739 C CA . LYS A 111 ? 0.6827 0.4405 0.3900 0.0394 0.0129 -0.0440 806 LYS A CA \n740 C C . LYS A 111 ? 0.7334 0.4859 0.4226 0.0435 0.0182 -0.0434 806 LYS A C \n741 O O . LYS A 111 ? 0.7495 0.5159 0.4469 0.0414 0.0162 -0.0388 806 LYS A O \n742 C CB . LYS A 111 ? 0.7032 0.4557 0.4043 0.0273 -0.0010 -0.0465 806 LYS A CB \n743 C CG . LYS A 111 ? 0.8756 0.5990 0.5449 0.0237 -0.0043 -0.0536 806 LYS A CG \n744 C CD . LYS A 111 ? 1.0021 0.7245 0.6604 0.0126 -0.0176 -0.0554 806 LYS A CD \n745 C CE . LYS A 111 ? 1.0186 0.7594 0.6999 0.0021 -0.0283 -0.0534 806 LYS A CE \n746 N NZ . LYS A 111 ? 1.0843 0.8134 0.7656 -0.0039 -0.0300 -0.0568 806 LYS A NZ \n747 N N . ASP A 112 ? 0.7377 0.4688 0.4012 0.0497 0.0253 -0.0480 807 ASP A N \n748 C CA . ASP A 112 ? 0.7818 0.5058 0.4243 0.0539 0.0316 -0.0478 807 ASP A CA \n749 C C . ASP A 112 ? 0.7566 0.4933 0.4099 0.0641 0.0468 -0.0439 807 ASP A C \n750 O O . ASP A 112 ? 0.7830 0.5174 0.4221 0.0672 0.0537 -0.0422 807 ASP A O \n751 C CB . ASP A 112 ? 0.8545 0.5476 0.4599 0.0549 0.0317 -0.0556 807 ASP A CB \n752 C CG . ASP A 112 ? 0.9402 0.6213 0.5327 0.0427 0.0160 -0.0599 807 ASP A CG \n753 O OD1 . ASP A 112 ? 0.9102 0.6069 0.5146 0.0346 0.0055 -0.0561 807 ASP A OD1 \n754 O OD2 . ASP A 112 ? 1.0162 0.6721 0.5864 0.0413 0.0144 -0.0671 807 ASP A OD2 \n755 N N . ASN A 113 ? 0.7276 0.4786 0.4058 0.0688 0.0519 -0.0421 808 ASN A N \n756 C CA . ASN A 113 ? 0.6907 0.4585 0.3839 0.0773 0.0655 -0.0385 808 ASN A CA \n757 C C . ASN A 113 ? 0.6420 0.4381 0.3709 0.0750 0.0650 -0.0328 808 ASN A C \n758 O O . ASN A 113 ? 0.6508 0.4631 0.3960 0.0814 0.0752 -0.0305 808 ASN A O \n759 C CB . ASN A 113 ? 0.7212 0.4790 0.4063 0.0892 0.0757 -0.0426 808 ASN A CB \n760 C CG . ASN A 113 ? 0.8221 0.5584 0.4741 0.0950 0.0835 -0.0468 808 ASN A CG \n761 O OD1 . ASN A 113 ? 0.8572 0.6013 0.5059 0.0984 0.0935 -0.0441 808 ASN A OD1 \n762 N ND2 . ASN A 113 ? 0.9073 0.6153 0.5329 0.0954 0.0792 -0.0537 808 ASN A ND2 \n763 N N . ILE A 114 ? 0.6213 0.4242 0.3623 0.0658 0.0533 -0.0310 809 ILE A N \n764 C CA . ILE A 114 ? 0.5573 0.3849 0.3296 0.0630 0.0524 -0.0264 809 ILE A CA \n765 C C . ILE A 114 ? 0.5764 0.4116 0.3514 0.0581 0.0520 -0.0215 809 ILE A C \n766 O O . ILE A 114 ? 0.6081 0.4358 0.3726 0.0524 0.0429 -0.0210 809 ILE A O \n767 C CB . ILE A 114 ? 0.5291 0.3608 0.3149 0.0575 0.0415 -0.0274 809 ILE A CB \n768 C CG1 . ILE A 114 ? 0.5257 0.3507 0.3112 0.0630 0.0433 -0.0306 809 ILE A CG1 \n769 C CG2 . ILE A 114 ? 0.5196 0.3748 0.3341 0.0538 0.0397 -0.0232 809 ILE A CG2 \n770 C CD1 . ILE A 114 ? 0.5626 0.3847 0.3529 0.0565 0.0328 -0.0320 809 ILE A CD1 \n771 N N . GLY A 115 ? 0.5465 0.3965 0.3353 0.0603 0.0619 -0.0178 810 GLY A N \n772 C CA . GLY A 115 ? 0.5412 0.3963 0.3323 0.0557 0.0633 -0.0124 810 GLY A CA \n773 C C . GLY A 115 ? 0.5142 0.3855 0.3314 0.0501 0.0579 -0.0094 810 GLY A C \n774 O O . GLY A 115 ? 0.5046 0.3857 0.3392 0.0497 0.0535 -0.0116 810 GLY A O \n775 N N . SER A 116 ? 0.4949 0.3671 0.3125 0.0460 0.0585 -0.0045 811 SER A N \n776 C CA . SER A 116 ? 0.4587 0.3423 0.2976 0.0408 0.0536 -0.0019 811 SER A CA \n777 C C . SER A 116 ? 0.4574 0.3603 0.3224 0.0402 0.0593 -0.0024 811 SER A C \n778 O O . SER A 116 ? 0.4171 0.3298 0.3002 0.0373 0.0531 -0.0035 811 SER A O \n779 C CB . SER A 116 ? 0.4882 0.3649 0.3191 0.0376 0.0544 0.0040 811 SER A CB \n780 O OG . SER A 116 ? 0.5246 0.4007 0.3493 0.0381 0.0673 0.0073 811 SER A OG \n781 N N . GLN A 117 ? 0.4542 0.3638 0.3210 0.0431 0.0711 -0.0018 812 GLN A N \n782 C CA . GLN A 117 ? 0.4686 0.3996 0.3610 0.0423 0.0764 -0.0022 812 GLN A CA \n783 C C . GLN A 117 ? 0.4195 0.3587 0.3240 0.0456 0.0700 -0.0065 812 GLN A C \n784 O O . GLN A 117 ? 0.4016 0.3551 0.3268 0.0422 0.0665 -0.0072 812 GLN A O \n785 C CB . GLN A 117 ? 0.4811 0.4205 0.3738 0.0457 0.0904 -0.0009 812 GLN A CB \n786 C CG . GLN A 117 ? 0.5168 0.4818 0.4378 0.0433 0.0957 -0.0006 812 GLN A CG \n787 C CD . GLN A 117 ? 0.5409 0.5107 0.4737 0.0328 0.0960 0.0029 812 GLN A CD \n788 O OE1 . GLN A 117 ? 0.5336 0.4978 0.4582 0.0288 0.1038 0.0072 812 GLN A OE1 \n789 N NE2 . GLN A 117 ? 0.5111 0.4892 0.4613 0.0284 0.0879 0.0010 812 GLN A NE2 \n790 N N . TYR A 118 ? 0.4075 0.3356 0.2970 0.0519 0.0687 -0.0096 813 TYR A N \n791 C CA . TYR A 118 ? 0.4227 0.3543 0.3195 0.0556 0.0633 -0.0130 813 TYR A CA \n792 C C . TYR A 118 ? 0.3824 0.3133 0.2855 0.0498 0.0516 -0.0137 813 TYR A C \n793 O O . TYR A 118 ? 0.3881 0.3319 0.3085 0.0492 0.0484 -0.0147 813 TYR A O \n794 C CB . TYR A 118 ? 0.4783 0.3927 0.3538 0.0628 0.0646 -0.0160 813 TYR A CB \n795 C CG . TYR A 118 ? 0.5651 0.4859 0.4414 0.0721 0.0760 -0.0165 813 TYR A CG \n796 C CD1 . TYR A 118 ? 0.5833 0.5129 0.4705 0.0793 0.0766 -0.0181 813 TYR A CD1 \n797 C CD2 . TYR A 118 ? 0.6391 0.5581 0.5052 0.0743 0.0865 -0.0150 813 TYR A CD2 \n798 C CE1 . TYR A 118 ? 0.6601 0.5977 0.5495 0.0896 0.0871 -0.0184 813 TYR A CE1 \n799 C CE2 . TYR A 118 ? 0.7178 0.6454 0.5862 0.0837 0.0980 -0.0156 813 TYR A CE2 \n800 C CZ . TYR A 118 ? 0.6961 0.6337 0.5771 0.0918 0.0980 -0.0174 813 TYR A CZ \n801 O OH . TYR A 118 ? 0.7117 0.6598 0.5963 0.1027 0.1093 -0.0178 813 TYR A OH \n802 N N . LEU A 119 ? 0.3995 0.3167 0.2887 0.0459 0.0454 -0.0133 814 LEU A N \n803 C CA . LEU A 119 ? 0.3659 0.2843 0.2618 0.0409 0.0349 -0.0140 814 LEU A CA \n804 C C . LEU A 119 ? 0.3571 0.2913 0.2746 0.0370 0.0343 -0.0126 814 LEU A C \n805 O O . LEU A 119 ? 0.3336 0.2764 0.2639 0.0355 0.0292 -0.0142 814 LEU A O \n806 C CB . LEU A 119 ? 0.3981 0.3028 0.2774 0.0379 0.0281 -0.0132 814 LEU A CB \n807 C CG . LEU A 119 ? 0.4208 0.3091 0.2786 0.0395 0.0252 -0.0162 814 LEU A CG \n808 C CD1 . LEU A 119 ? 0.4625 0.3383 0.3009 0.0375 0.0213 -0.0148 814 LEU A CD1 \n809 C CD2 . LEU A 119 ? 0.4424 0.3310 0.3045 0.0369 0.0174 -0.0191 814 LEU A CD2 \n810 N N . LEU A 120 ? 0.3652 0.3018 0.2856 0.0350 0.0400 -0.0096 815 LEU A N \n811 C CA . LEU A 120 ? 0.3424 0.2905 0.2813 0.0303 0.0395 -0.0088 815 LEU A CA \n812 C C . LEU A 120 ? 0.3217 0.2878 0.2794 0.0307 0.0426 -0.0109 815 LEU A C \n813 O O . LEU A 120 ? 0.3258 0.3013 0.2976 0.0278 0.0383 -0.0126 815 LEU A O \n814 C CB . LEU A 120 ? 0.3688 0.3115 0.3041 0.0269 0.0447 -0.0047 815 LEU A CB \n815 C CG . LEU A 120 ? 0.3796 0.3058 0.2975 0.0270 0.0392 -0.0021 815 LEU A CG \n816 C CD1 . LEU A 120 ? 0.3989 0.3159 0.3071 0.0250 0.0458 0.0030 815 LEU A CD1 \n817 C CD2 . LEU A 120 ? 0.3648 0.2919 0.2904 0.0254 0.0296 -0.0031 815 LEU A CD2 \n818 N N . ASN A 121 ? 0.3336 0.3051 0.2909 0.0352 0.0499 -0.0109 816 ASN A N \n819 C CA . ASN A 121 ? 0.3232 0.3137 0.2983 0.0370 0.0517 -0.0126 816 ASN A CA \n820 C C . ASN A 121 ? 0.3025 0.2945 0.2801 0.0397 0.0439 -0.0152 816 ASN A C \n821 O O . ASN A 121 ? 0.3060 0.3126 0.2991 0.0382 0.0412 -0.0166 816 ASN A O \n822 C CB . ASN A 121 ? 0.3422 0.3391 0.3163 0.0434 0.0609 -0.0120 816 ASN A CB \n823 C CG . ASN A 121 ? 0.4205 0.4237 0.3986 0.0394 0.0705 -0.0092 816 ASN A CG \n824 O OD1 . ASN A 121 ? 0.4735 0.4765 0.4567 0.0312 0.0701 -0.0076 816 ASN A OD1 \n825 N ND2 . ASN A 121 ? 0.4711 0.4792 0.4462 0.0455 0.0798 -0.0084 816 ASN A ND2 \n826 N N . TRP A 122 ? 0.3269 0.3032 0.2880 0.0431 0.0404 -0.0159 817 TRP A N \n827 C CA . TRP A 122 ? 0.3161 0.2913 0.2777 0.0441 0.0333 -0.0177 817 TRP A CA \n828 C C . TRP A 122 ? 0.2883 0.2690 0.2597 0.0377 0.0266 -0.0184 817 TRP A C \n829 O O . TRP A 122 ? 0.2902 0.2803 0.2712 0.0375 0.0230 -0.0197 817 TRP A O \n830 C CB . TRP A 122 ? 0.3425 0.2980 0.2840 0.0462 0.0305 -0.0184 817 TRP A CB \n831 C CG . TRP A 122 ? 0.3492 0.2964 0.2788 0.0541 0.0369 -0.0188 817 TRP A CG \n832 C CD1 . TRP A 122 ? 0.3883 0.3464 0.3259 0.0614 0.0431 -0.0184 817 TRP A CD1 \n833 C CD2 . TRP A 122 ? 0.3534 0.2792 0.2601 0.0561 0.0374 -0.0199 817 TRP A CD2 \n834 N NE1 . TRP A 122 ? 0.4017 0.3458 0.3226 0.0690 0.0484 -0.0193 817 TRP A NE1 \n835 C CE2 . TRP A 122 ? 0.3891 0.3120 0.2898 0.0654 0.0450 -0.0205 817 TRP A CE2 \n836 C CE3 . TRP A 122 ? 0.4142 0.3240 0.3049 0.0511 0.0317 -0.0209 817 TRP A CE3 \n837 C CZ2 . TRP A 122 ? 0.4241 0.3253 0.3011 0.0697 0.0477 -0.0225 817 TRP A CZ2 \n838 C CZ3 . TRP A 122 ? 0.4282 0.3178 0.2958 0.0541 0.0334 -0.0228 817 TRP A CZ3 \n839 C CH2 . TRP A 122 ? 0.4396 0.3237 0.2997 0.0633 0.0416 -0.0239 817 TRP A CH2 \n840 N N . CYS A 123 ? 0.2994 0.2737 0.2673 0.0333 0.0250 -0.0175 818 CYS A N \n841 C CA . CYS A 123 ? 0.3038 0.2833 0.2814 0.0285 0.0196 -0.0185 818 CYS A CA \n842 C C . CYS A 123 ? 0.2864 0.2812 0.2812 0.0262 0.0214 -0.0198 818 CYS A C \n843 O O . CYS A 123 ? 0.2779 0.2800 0.2808 0.0245 0.0169 -0.0220 818 CYS A O \n844 C CB . CYS A 123 ? 0.3299 0.2996 0.3008 0.0260 0.0179 -0.0168 818 CYS A CB \n845 S SG . CYS A 123 ? 0.3479 0.3027 0.2999 0.0271 0.0124 -0.0161 818 CYS A SG \n846 N N . VAL A 124 ? 0.2622 0.2624 0.2620 0.0256 0.0279 -0.0187 819 VAL A N \n847 C CA . VAL A 124 ? 0.2723 0.2885 0.2888 0.0220 0.0295 -0.0204 819 VAL A CA \n848 C C . VAL A 124 ? 0.2494 0.2791 0.2735 0.0255 0.0268 -0.0224 819 VAL A C \n849 O O . VAL A 124 ? 0.2513 0.2904 0.2849 0.0227 0.0228 -0.0250 819 VAL A O \n850 C CB . VAL A 124 ? 0.2944 0.3162 0.3154 0.0202 0.0377 -0.0185 819 VAL A CB \n851 C CG1 . VAL A 124 ? 0.3255 0.3667 0.3651 0.0155 0.0386 -0.0208 819 VAL A CG1 \n852 C CG2 . VAL A 124 ? 0.3110 0.3182 0.3234 0.0160 0.0406 -0.0158 819 VAL A CG2 \n853 N N . GLN A 125 ? 0.2500 0.2787 0.2680 0.0323 0.0291 -0.0210 820 GLN A N \n854 C CA . GLN A 125 ? 0.2243 0.2642 0.2477 0.0377 0.0271 -0.0217 820 GLN A CA \n855 C C . GLN A 125 ? 0.2395 0.2758 0.2597 0.0370 0.0199 -0.0229 820 GLN A C \n856 O O . GLN A 125 ? 0.2328 0.2819 0.2617 0.0373 0.0166 -0.0242 820 GLN A O \n857 C CB . GLN A 125 ? 0.2449 0.2785 0.2585 0.0463 0.0314 -0.0198 820 GLN A CB \n858 C CG . GLN A 125 ? 0.2484 0.2918 0.2682 0.0484 0.0399 -0.0186 820 GLN A CG \n859 C CD . GLN A 125 ? 0.3189 0.3540 0.3269 0.0581 0.0450 -0.0174 820 GLN A CD \n860 O OE1 . GLN A 125 ? 0.3948 0.4232 0.3954 0.0649 0.0421 -0.0175 820 GLN A OE1 \n861 N NE2 . GLN A 125 ? 0.3929 0.4278 0.3983 0.0592 0.0534 -0.0163 820 GLN A NE2 \n862 N N . ILE A 126 ? 0.2310 0.2512 0.2389 0.0357 0.0174 -0.0225 821 ILE A N \n863 C CA . ILE A 126 ? 0.2242 0.2419 0.2296 0.0340 0.0114 -0.0234 821 ILE A CA \n864 C C . ILE A 126 ? 0.2310 0.2594 0.2479 0.0287 0.0088 -0.0260 821 ILE A C \n865 O O . ILE A 126 ? 0.2304 0.2663 0.2510 0.0283 0.0054 -0.0273 821 ILE A O \n866 C CB . ILE A 126 ? 0.2880 0.2894 0.2799 0.0325 0.0092 -0.0227 821 ILE A CB \n867 C CG1 . ILE A 126 ? 0.2742 0.2629 0.2525 0.0377 0.0117 -0.0211 821 ILE A CG1 \n868 C CG2 . ILE A 126 ? 0.2625 0.2646 0.2543 0.0294 0.0039 -0.0234 821 ILE A CG2 \n869 C CD1 . ILE A 126 ? 0.2926 0.2647 0.2565 0.0352 0.0098 -0.0210 821 ILE A CD1 \n870 N N . ALA A 127 ? 0.2315 0.2588 0.2524 0.0248 0.0106 -0.0267 822 ALA A N \n871 C CA . ALA A 127 ? 0.2254 0.2592 0.2554 0.0200 0.0087 -0.0299 822 ALA A CA \n872 C C . ALA A 127 ? 0.2404 0.2902 0.2817 0.0188 0.0085 -0.0322 822 ALA A C \n873 O O . ALA A 127 ? 0.2465 0.3024 0.2921 0.0164 0.0051 -0.0355 822 ALA A O \n874 C CB . ALA A 127 ? 0.2380 0.2637 0.2680 0.0166 0.0110 -0.0296 822 ALA A CB \n875 N N . LYS A 128 ? 0.2332 0.2909 0.2792 0.0206 0.0122 -0.0308 823 LYS A N \n876 C CA . LYS A 128 ? 0.2295 0.3063 0.2878 0.0200 0.0113 -0.0326 823 LYS A CA \n877 C C . LYS A 128 ? 0.1810 0.2635 0.2366 0.0247 0.0064 -0.0327 823 LYS A C \n878 O O . LYS A 128 ? 0.2017 0.2954 0.2632 0.0223 0.0023 -0.0357 823 LYS A O \n879 C CB . LYS A 128 ? 0.2443 0.3304 0.3089 0.0222 0.0168 -0.0304 823 LYS A CB \n880 C CG . LYS A 128 ? 0.2473 0.3315 0.3168 0.0151 0.0221 -0.0305 823 LYS A CG \n881 C CD . LYS A 128 ? 0.3072 0.4052 0.3854 0.0166 0.0285 -0.0285 823 LYS A CD \n882 C CE . LYS A 128 ? 0.3182 0.4137 0.4006 0.0078 0.0342 -0.0281 823 LYS A CE \n883 N NZ . LYS A 128 ? 0.4008 0.5109 0.4917 0.0089 0.0420 -0.0256 823 LYS A NZ \n884 N N . GLY A 129 ? 0.2195 0.2923 0.2644 0.0310 0.0066 -0.0294 824 GLY A N \n885 C CA . GLY A 129 ? 0.2419 0.3163 0.2816 0.0355 0.0025 -0.0283 824 GLY A CA \n886 C C . GLY A 129 ? 0.1934 0.2661 0.2305 0.0309 -0.0016 -0.0307 824 GLY A C \n887 O O . GLY A 129 ? 0.2104 0.2927 0.2489 0.0316 -0.0053 -0.0316 824 GLY A O \n888 N N . MET A 130 ? 0.2234 0.2845 0.2562 0.0270 -0.0009 -0.0314 825 MET A N \n889 C CA . MET A 130 ? 0.2139 0.2745 0.2454 0.0234 -0.0036 -0.0339 825 MET A CA \n890 C C . MET A 130 ? 0.1991 0.2700 0.2393 0.0193 -0.0049 -0.0388 825 MET A C \n891 O O . MET A 130 ? 0.2226 0.2983 0.2614 0.0183 -0.0075 -0.0412 825 MET A O \n892 C CB . MET A 130 ? 0.2218 0.2703 0.2487 0.0213 -0.0028 -0.0335 825 MET A CB \n893 C CG . MET A 130 ? 0.2391 0.2761 0.2553 0.0233 -0.0028 -0.0296 825 MET A CG \n894 S SD . MET A 130 ? 0.2739 0.3107 0.2822 0.0245 -0.0051 -0.0275 825 MET A SD \n895 C CE . MET A 130 ? 0.3498 0.3907 0.3605 0.0194 -0.0066 -0.0300 825 MET A CE \n896 N N . ASN A 131 ? 0.2086 0.2818 0.2565 0.0164 -0.0028 -0.0405 826 ASN A N \n897 C CA . ASN A 131 ? 0.2311 0.3133 0.2868 0.0114 -0.0042 -0.0457 826 ASN A CA \n898 C C . ASN A 131 ? 0.2218 0.3199 0.2806 0.0125 -0.0080 -0.0470 826 ASN A C \n899 O O . ASN A 131 ? 0.2256 0.3291 0.2847 0.0094 -0.0111 -0.0516 826 ASN A O \n900 C CB . ASN A 131 ? 0.2148 0.2962 0.2780 0.0067 -0.0008 -0.0466 826 ASN A CB \n901 C CG . ASN A 131 ? 0.2895 0.3767 0.3594 -0.0004 -0.0024 -0.0528 826 ASN A CG \n902 O OD1 . ASN A 131 ? 0.3337 0.4133 0.4000 -0.0025 -0.0035 -0.0568 826 ASN A OD1 \n903 N ND2 . ASN A 131 ? 0.2903 0.3917 0.3702 -0.0041 -0.0024 -0.0539 826 ASN A ND2 \n904 N N . TYR A 132 ? 0.2027 0.3078 0.2628 0.0178 -0.0079 -0.0429 827 TYR A N \n905 C CA . TYR A 132 ? 0.2175 0.3382 0.2800 0.0210 -0.0123 -0.0428 827 TYR A CA \n906 C C . TYR A 132 ? 0.2156 0.3328 0.2668 0.0233 -0.0158 -0.0423 827 TYR A C \n907 O O . TYR A 132 ? 0.2120 0.3401 0.2632 0.0221 -0.0203 -0.0452 827 TYR A O \n908 C CB . TYR A 132 ? 0.2130 0.3399 0.2782 0.0284 -0.0107 -0.0378 827 TYR A CB \n909 C CG . TYR A 132 ? 0.1812 0.3244 0.2484 0.0335 -0.0160 -0.0368 827 TYR A CG \n910 C CD1 . TYR A 132 ? 0.2133 0.3787 0.2943 0.0309 -0.0189 -0.0397 827 TYR A CD1 \n911 C CD2 . TYR A 132 ? 0.1966 0.3333 0.2515 0.0408 -0.0183 -0.0326 827 TYR A CD2 \n912 C CE1 . TYR A 132 ? 0.2661 0.4480 0.3486 0.0365 -0.0249 -0.0385 827 TYR A CE1 \n913 C CE2 . TYR A 132 ? 0.2443 0.3944 0.2989 0.0466 -0.0235 -0.0308 827 TYR A CE2 \n914 C CZ . TYR A 132 ? 0.2155 0.3892 0.2842 0.0450 -0.0272 -0.0337 827 TYR A CZ \n915 O OH . TYR A 132 ? 0.2523 0.4410 0.3205 0.0516 -0.0336 -0.0316 827 TYR A OH \n916 N N . LEU A 133 ? 0.1904 0.2928 0.2316 0.0258 -0.0137 -0.0387 828 LEU A N \n917 C CA . LEU A 133 ? 0.2606 0.3586 0.2910 0.0265 -0.0156 -0.0378 828 LEU A CA \n918 C C . LEU A 133 ? 0.2685 0.3686 0.2993 0.0209 -0.0163 -0.0436 828 LEU A C \n919 O O . LEU A 133 ? 0.2383 0.3437 0.2632 0.0210 -0.0189 -0.0448 828 LEU A O \n920 C CB . LEU A 133 ? 0.2604 0.3428 0.2813 0.0283 -0.0131 -0.0331 828 LEU A CB \n921 C CG . LEU A 133 ? 0.2442 0.3202 0.2596 0.0349 -0.0123 -0.0275 828 LEU A CG \n922 C CD1 . LEU A 133 ? 0.3222 0.3807 0.3270 0.0340 -0.0102 -0.0243 828 LEU A CD1 \n923 C CD2 . LEU A 133 ? 0.2667 0.3493 0.2771 0.0407 -0.0157 -0.0244 828 LEU A CD2 \n924 N N . GLU A 134 ? 0.2121 0.3077 0.2489 0.0168 -0.0139 -0.0473 829 GLU A N \n925 C CA . GLU A 134 ? 0.2341 0.3304 0.2715 0.0126 -0.0142 -0.0536 829 GLU A CA \n926 C C . GLU A 134 ? 0.2536 0.3622 0.2940 0.0098 -0.0180 -0.0589 829 GLU A C \n927 O O . GLU A 134 ? 0.2801 0.3914 0.3148 0.0085 -0.0197 -0.0633 829 GLU A O \n928 C CB . GLU A 134 ? 0.2291 0.3154 0.2711 0.0100 -0.0110 -0.0558 829 GLU A CB \n929 C CG . GLU A 134 ? 0.2589 0.3430 0.3003 0.0072 -0.0107 -0.0626 829 GLU A CG \n930 C CD . GLU A 134 ? 0.2865 0.3584 0.3294 0.0074 -0.0076 -0.0631 829 GLU A CD \n931 O OE1 . GLU A 134 ? 0.2838 0.3494 0.3285 0.0085 -0.0061 -0.0585 829 GLU A OE1 \n932 O OE2 . GLU A 134 ? 0.3189 0.3872 0.3603 0.0072 -0.0067 -0.0684 829 GLU A OE2 \n933 N N . ASP A 135 ? 0.2647 0.3820 0.3138 0.0087 -0.0194 -0.0586 830 ASP A N \n934 C CA . ASP A 135 ? 0.2683 0.4007 0.3213 0.0055 -0.0243 -0.0632 830 ASP A CA \n935 C C . ASP A 135 ? 0.2721 0.4136 0.3167 0.0102 -0.0290 -0.0612 830 ASP A C \n936 O O . ASP A 135 ? 0.2797 0.4309 0.3220 0.0074 -0.0338 -0.0662 830 ASP A O \n937 C CB . ASP A 135 ? 0.2668 0.4105 0.3331 0.0035 -0.0247 -0.0625 830 ASP A CB \n938 C CG . ASP A 135 ? 0.3220 0.4581 0.3957 -0.0040 -0.0208 -0.0661 830 ASP A CG \n939 O OD1 . ASP A 135 ? 0.4083 0.5498 0.4919 -0.0056 -0.0184 -0.0638 830 ASP A OD1 \n940 O OD2 . ASP A 135 ? 0.3927 0.5172 0.4617 -0.0080 -0.0198 -0.0712 830 ASP A OD2 \n941 N N . ARG A 136 ? 0.2623 0.3989 0.3004 0.0169 -0.0279 -0.0539 831 ARG A N \n942 C CA . ARG A 136 ? 0.2599 0.4012 0.2872 0.0221 -0.0316 -0.0503 831 ARG A CA \n943 C C . ARG A 136 ? 0.2785 0.4106 0.2931 0.0208 -0.0297 -0.0511 831 ARG A C \n944 O O . ARG A 136 ? 0.3274 0.4600 0.3305 0.0243 -0.0315 -0.0473 831 ARG A O \n945 C CB . ARG A 136 ? 0.2505 0.3875 0.2749 0.0299 -0.0307 -0.0417 831 ARG A CB \n946 C CG . ARG A 136 ? 0.2837 0.4321 0.3199 0.0339 -0.0319 -0.0397 831 ARG A CG \n947 C CD . ARG A 136 ? 0.3689 0.5371 0.4078 0.0370 -0.0390 -0.0401 831 ARG A CD \n948 N NE . ARG A 136 ? 0.3224 0.5042 0.3694 0.0286 -0.0426 -0.0482 831 ARG A NE \n949 C CZ . ARG A 136 ? 0.4035 0.5916 0.4650 0.0217 -0.0410 -0.0530 831 ARG A CZ \n950 N NH1 . ARG A 136 ? 0.3256 0.5240 0.3919 0.0134 -0.0450 -0.0606 831 ARG A NH1 \n951 N NH2 . ARG A 136 ? 0.3657 0.5486 0.4354 0.0225 -0.0353 -0.0503 831 ARG A NH2 \n952 N N . ARG A 137 ? 0.2615 0.3854 0.2780 0.0164 -0.0257 -0.0555 832 ARG A N \n953 C CA . ARG A 137 ? 0.2699 0.3873 0.2771 0.0155 -0.0225 -0.0566 832 ARG A CA \n954 C C . ARG A 137 ? 0.3008 0.4111 0.2996 0.0189 -0.0204 -0.0484 832 ARG A C \n955 O O . ARG A 137 ? 0.4011 0.5112 0.3891 0.0190 -0.0194 -0.0469 832 ARG A O \n956 C CB . ARG A 137 ? 0.3175 0.4426 0.3163 0.0139 -0.0253 -0.0622 832 ARG A CB \n957 C CG . ARG A 137 ? 0.3320 0.4635 0.3373 0.0094 -0.0288 -0.0707 832 ARG A CG \n958 C CD . ARG A 137 ? 0.4721 0.6098 0.4664 0.0076 -0.0319 -0.0772 832 ARG A CD \n959 N NE . ARG A 137 ? 0.5192 0.6493 0.5043 0.0079 -0.0265 -0.0798 832 ARG A NE \n960 C CZ . ARG A 137 ? 0.6048 0.7378 0.5769 0.0074 -0.0270 -0.0848 832 ARG A CZ \n961 N NH1 . ARG A 137 ? 0.5422 0.6697 0.5079 0.0085 -0.0206 -0.0868 832 ARG A NH1 \n962 N NH2 . ARG A 137 ? 0.6323 0.7748 0.5977 0.0062 -0.0338 -0.0879 832 ARG A NH2 \n963 N N . LEU A 138 ? 0.2812 0.3849 0.2840 0.0210 -0.0192 -0.0433 833 LEU A N \n964 C CA . LEU A 138 ? 0.3014 0.3952 0.2957 0.0232 -0.0174 -0.0360 833 LEU A CA \n965 C C . LEU A 138 ? 0.3114 0.3955 0.3096 0.0206 -0.0136 -0.0354 833 LEU A C \n966 O O . LEU A 138 ? 0.3331 0.4136 0.3384 0.0212 -0.0131 -0.0355 833 LEU A O \n967 C CB . LEU A 138 ? 0.3191 0.4118 0.3122 0.0290 -0.0198 -0.0307 833 LEU A CB \n968 C CG . LEU A 138 ? 0.4621 0.5430 0.4425 0.0330 -0.0192 -0.0228 833 LEU A CG \n969 C CD1 . LEU A 138 ? 0.5195 0.6039 0.4998 0.0410 -0.0225 -0.0191 833 LEU A CD1 \n970 C CD2 . LEU A 138 ? 0.4957 0.5613 0.4744 0.0307 -0.0154 -0.0202 833 LEU A CD2 \n971 N N . VAL A 139 ? 0.2455 0.3266 0.2387 0.0177 -0.0109 -0.0345 834 VAL A N \n972 C CA . VAL A 139 ? 0.2410 0.3151 0.2378 0.0150 -0.0083 -0.0335 834 VAL A CA \n973 C C . VAL A 139 ? 0.2408 0.3030 0.2299 0.0152 -0.0081 -0.0269 834 VAL A C \n974 O O . VAL A 139 ? 0.2725 0.3308 0.2509 0.0153 -0.0080 -0.0225 834 VAL A O \n975 C CB . VAL A 139 ? 0.2393 0.3188 0.2367 0.0116 -0.0053 -0.0358 834 VAL A CB \n976 C CG1 . VAL A 139 ? 0.2752 0.3509 0.2779 0.0089 -0.0037 -0.0346 834 VAL A CG1 \n977 C CG2 . VAL A 139 ? 0.2771 0.3652 0.2798 0.0123 -0.0050 -0.0433 834 VAL A CG2 \n978 N N . HIS A 140 ? 0.2510 0.3057 0.2436 0.0154 -0.0080 -0.0263 835 HIS A N \n979 C CA . HIS A 140 ? 0.2773 0.3178 0.2610 0.0162 -0.0080 -0.0211 835 HIS A CA \n980 C C . HIS A 140 ? 0.3095 0.3437 0.2862 0.0101 -0.0066 -0.0182 835 HIS A C \n981 O O . HIS A 140 ? 0.3254 0.3502 0.2902 0.0095 -0.0062 -0.0135 835 HIS A O \n982 C CB . HIS A 140 ? 0.2735 0.3076 0.2614 0.0176 -0.0080 -0.0220 835 HIS A CB \n983 C CG . HIS A 140 ? 0.2440 0.2624 0.2214 0.0199 -0.0077 -0.0180 835 HIS A CG \n984 N ND1 . HIS A 140 ? 0.2886 0.2944 0.2551 0.0160 -0.0074 -0.0148 835 HIS A ND1 \n985 C CD2 . HIS A 140 ? 0.2890 0.3018 0.2646 0.0260 -0.0072 -0.0170 835 HIS A CD2 \n986 C CE1 . HIS A 140 ? 0.2869 0.2772 0.2439 0.0196 -0.0070 -0.0123 835 HIS A CE1 \n987 N NE2 . HIS A 140 ? 0.3062 0.3012 0.2686 0.0266 -0.0066 -0.0136 835 HIS A NE2 \n988 N N . ARG A 141 ? 0.2483 0.2881 0.2327 0.0056 -0.0060 -0.0208 836 ARG A N \n989 C CA . ARG A 141 ? 0.2747 0.3145 0.2577 -0.0016 -0.0047 -0.0191 836 ARG A CA \n990 C C . ARG A 141 ? 0.3015 0.3265 0.2777 -0.0057 -0.0059 -0.0163 836 ARG A C \n991 O O . ARG A 141 ? 0.3408 0.3673 0.3177 -0.0130 -0.0057 -0.0153 836 ARG A O \n992 C CB . ARG A 141 ? 0.3152 0.3579 0.2907 -0.0046 -0.0023 -0.0162 836 ARG A CB \n993 C CG . ARG A 141 ? 0.3186 0.3764 0.2992 -0.0019 -0.0010 -0.0200 836 ARG A CG \n994 C CD . ARG A 141 ? 0.4302 0.4911 0.4016 -0.0051 0.0020 -0.0170 836 ARG A CD \n995 N NE . ARG A 141 ? 0.4263 0.5009 0.4007 -0.0021 0.0033 -0.0216 836 ARG A NE \n996 C CZ . ARG A 141 ? 0.4509 0.5271 0.4217 0.0032 0.0009 -0.0235 836 ARG A CZ \n997 N NH1 . ARG A 141 ? 0.4396 0.5071 0.4055 0.0074 -0.0027 -0.0207 836 ARG A NH1 \n998 N NH2 . ARG A 141 ? 0.4539 0.5414 0.4261 0.0046 0.0021 -0.0287 836 ARG A NH2 \n999 N N . ASP A 142 ? 0.3145 0.3263 0.2844 -0.0011 -0.0071 -0.0153 837 ASP A N \n1000 C CA . ASP A 142 ? 0.3100 0.3048 0.2706 -0.0043 -0.0082 -0.0136 837 ASP A CA \n1001 C C . ASP A 142 ? 0.3506 0.3375 0.3103 0.0018 -0.0090 -0.0151 837 ASP A C \n1002 O O . ASP A 142 ? 0.3438 0.3134 0.2916 0.0037 -0.0088 -0.0135 837 ASP A O \n1003 C CB . ASP A 142 ? 0.3538 0.3320 0.2987 -0.0065 -0.0071 -0.0089 837 ASP A CB \n1004 C CG . ASP A 142 ? 0.4374 0.3968 0.3713 -0.0132 -0.0082 -0.0078 837 ASP A CG \n1005 O OD1 . ASP A 142 ? 0.5058 0.4454 0.4241 -0.0132 -0.0072 -0.0043 837 ASP A OD1 \n1006 O OD2 . ASP A 142 ? 0.4272 0.3902 0.3665 -0.0182 -0.0104 -0.0105 837 ASP A OD2 \n1007 N N . LEU A 143 ? 0.3057 0.3044 0.2770 0.0050 -0.0092 -0.0183 838 LEU A N \n1008 C CA . LEU A 143 ? 0.2637 0.2559 0.2341 0.0095 -0.0091 -0.0194 838 LEU A CA \n1009 C C . LEU A 143 ? 0.2510 0.2330 0.2151 0.0048 -0.0111 -0.0196 838 LEU A C \n1010 O O . LEU A 143 ? 0.2831 0.2721 0.2522 -0.0009 -0.0135 -0.0204 838 LEU A O \n1011 C CB . LEU A 143 ? 0.2755 0.2804 0.2585 0.0127 -0.0085 -0.0223 838 LEU A CB \n1012 C CG . LEU A 143 ? 0.2651 0.2642 0.2472 0.0170 -0.0071 -0.0227 838 LEU A CG \n1013 C CD1 . LEU A 143 ? 0.3248 0.3176 0.3007 0.0229 -0.0047 -0.0210 838 LEU A CD1 \n1014 C CD2 . LEU A 143 ? 0.2858 0.2962 0.2800 0.0180 -0.0063 -0.0252 838 LEU A CD2 \n1015 N N . ALA A 144 ? 0.2823 0.2483 0.2348 0.0078 -0.0104 -0.0190 839 ALA A N \n1016 C CA . ALA A 144 ? 0.2874 0.2401 0.2296 0.0036 -0.0126 -0.0198 839 ALA A CA \n1017 C C . ALA A 144 ? 0.3162 0.2537 0.2470 0.0104 -0.0098 -0.0198 839 ALA A C \n1018 O O . ALA A 144 ? 0.3274 0.2637 0.2576 0.0173 -0.0065 -0.0186 839 ALA A O \n1019 C CB . ALA A 144 ? 0.3366 0.2803 0.2702 -0.0049 -0.0147 -0.0187 839 ALA A CB \n1020 N N . ALA A 145 ? 0.3236 0.2500 0.2448 0.0091 -0.0110 -0.0213 840 ALA A N \n1021 C CA . ALA A 145 ? 0.3293 0.2411 0.2384 0.0162 -0.0072 -0.0218 840 ALA A CA \n1022 C C . ALA A 145 ? 0.3416 0.2352 0.2367 0.0192 -0.0051 -0.0207 840 ALA A C \n1023 O O . ALA A 145 ? 0.3726 0.2604 0.2633 0.0285 -0.0005 -0.0203 840 ALA A O \n1024 C CB . ALA A 145 ? 0.3305 0.2320 0.2284 0.0139 -0.0091 -0.0238 840 ALA A CB \n1025 N N . ARG A 146 ? 0.3635 0.2491 0.2527 0.0117 -0.0080 -0.0200 841 ARG A N \n1026 C CA . ARG A 146 ? 0.4117 0.2767 0.2859 0.0141 -0.0061 -0.0183 841 ARG A CA \n1027 C C . ARG A 146 ? 0.4197 0.2943 0.3019 0.0231 -0.0030 -0.0151 841 ARG A C \n1028 O O . ARG A 146 ? 0.4450 0.3043 0.3160 0.0306 -0.0004 -0.0131 841 ARG A O \n1029 C CB . ARG A 146 ? 0.4244 0.2801 0.2917 0.0018 -0.0096 -0.0175 841 ARG A CB \n1030 C CG . ARG A 146 ? 0.4177 0.2955 0.3014 -0.0043 -0.0113 -0.0154 841 ARG A CG \n1031 C CD . ARG A 146 ? 0.5586 0.4305 0.4374 -0.0175 -0.0137 -0.0142 841 ARG A CD \n1032 N NE . ARG A 146 ? 0.5249 0.4221 0.4213 -0.0218 -0.0142 -0.0128 841 ARG A NE \n1033 C CZ . ARG A 146 ? 0.5389 0.4559 0.4494 -0.0277 -0.0172 -0.0149 841 ARG A CZ \n1034 N NH1 . ARG A 146 ? 0.4965 0.4117 0.4054 -0.0311 -0.0210 -0.0179 841 ARG A NH1 \n1035 N NH2 . ARG A 146 ? 0.5023 0.4411 0.4277 -0.0297 -0.0165 -0.0139 841 ARG A NH2 \n1036 N N . ASN A 147 ? 0.3552 0.2548 0.2562 0.0228 -0.0038 -0.0147 842 ASN A N \n1037 C CA . ASN A 147 ? 0.3627 0.2751 0.2725 0.0298 -0.0023 -0.0122 842 ASN A CA \n1038 C C . ASN A 147 ? 0.3634 0.2904 0.2847 0.0384 0.0004 -0.0134 842 ASN A C \n1039 O O . ASN A 147 ? 0.3596 0.3044 0.2933 0.0419 0.0004 -0.0127 842 ASN A O \n1040 C CB . ASN A 147 ? 0.3522 0.2803 0.2722 0.0231 -0.0046 -0.0112 842 ASN A CB \n1041 C CG . ASN A 147 ? 0.3976 0.3119 0.3058 0.0157 -0.0057 -0.0086 842 ASN A CG \n1042 O OD1 . ASN A 147 ? 0.4226 0.3146 0.3144 0.0179 -0.0046 -0.0065 842 ASN A OD1 \n1043 N ND2 . ASN A 147 ? 0.3939 0.3206 0.3099 0.0070 -0.0073 -0.0087 842 ASN A ND2 \n1044 N N . VAL A 148 ? 0.3380 0.2582 0.2551 0.0408 0.0026 -0.0154 843 VAL A N \n1045 C CA . VAL A 148 ? 0.2880 0.2191 0.2134 0.0490 0.0067 -0.0160 843 VAL A CA \n1046 C C . VAL A 148 ? 0.3485 0.2613 0.2589 0.0578 0.0107 -0.0156 843 VAL A C \n1047 O O . VAL A 148 ? 0.3764 0.2679 0.2702 0.0552 0.0107 -0.0170 843 VAL A O \n1048 C CB . VAL A 148 ? 0.3188 0.2581 0.2515 0.0448 0.0072 -0.0182 843 VAL A CB \n1049 C CG1 . VAL A 148 ? 0.3320 0.2831 0.2737 0.0516 0.0123 -0.0183 843 VAL A CG1 \n1050 C CG2 . VAL A 148 ? 0.3155 0.2700 0.2614 0.0371 0.0033 -0.0189 843 VAL A CG2 \n1051 N N . LEU A 149 ? 0.3481 0.2696 0.2643 0.0684 0.0141 -0.0141 844 LEU A N \n1052 C CA . LEU A 149 ? 0.3562 0.2615 0.2591 0.0796 0.0186 -0.0135 844 LEU A CA \n1053 C C . LEU A 149 ? 0.3643 0.2813 0.2747 0.0872 0.0249 -0.0148 844 LEU A C \n1054 O O . LEU A 149 ? 0.3486 0.2900 0.2777 0.0856 0.0256 -0.0149 844 LEU A O \n1055 C CB . LEU A 149 ? 0.3885 0.2926 0.2898 0.0884 0.0176 -0.0098 844 LEU A CB \n1056 C CG . LEU A 149 ? 0.3989 0.2909 0.2915 0.0812 0.0125 -0.0075 844 LEU A CG \n1057 C CD1 . LEU A 149 ? 0.4220 0.3115 0.3108 0.0918 0.0120 -0.0029 844 LEU A CD1 \n1058 C CD2 . LEU A 149 ? 0.4485 0.3104 0.3201 0.0734 0.0118 -0.0090 844 LEU A CD2 \n1059 N N . VAL A 150 ? 0.3939 0.2923 0.2886 0.0951 0.0300 -0.0159 845 VAL A N \n1060 C CA . VAL A 150 ? 0.4122 0.3193 0.3109 0.1019 0.0374 -0.0172 845 VAL A CA \n1061 C C . VAL A 150 ? 0.4257 0.3411 0.3296 0.1176 0.0422 -0.0153 845 VAL A C \n1062 O O . VAL A 150 ? 0.4379 0.3316 0.3249 0.1273 0.0443 -0.0151 845 VAL A O \n1063 C CB . VAL A 150 ? 0.4145 0.2960 0.2909 0.1003 0.0405 -0.0205 845 VAL A CB \n1064 C CG1 . VAL A 150 ? 0.4179 0.3083 0.2969 0.1066 0.0492 -0.0216 845 VAL A CG1 \n1065 C CG2 . VAL A 150 ? 0.4154 0.2910 0.2879 0.0851 0.0340 -0.0219 845 VAL A CG2 \n1066 N N . LYS A 151 ? 0.3835 0.3303 0.3108 0.1203 0.0435 -0.0138 846 LYS A N \n1067 C CA . LYS A 151 ? 0.4296 0.3904 0.3655 0.1357 0.0477 -0.0118 846 LYS A CA \n1068 C C . LYS A 151 ? 0.4437 0.4015 0.3741 0.1441 0.0579 -0.0137 846 LYS A C \n1069 O O . LYS A 151 ? 0.4407 0.3873 0.3609 0.1587 0.0627 -0.0135 846 LYS A O \n1070 C CB . LYS A 151 ? 0.4321 0.4298 0.3956 0.1345 0.0450 -0.0101 846 LYS A CB \n1071 C CG . LYS A 151 ? 0.4937 0.5091 0.4677 0.1509 0.0474 -0.0076 846 LYS A CG \n1072 C CD . LYS A 151 ? 0.5702 0.6239 0.5718 0.1478 0.0438 -0.0066 846 LYS A CD \n1073 C CE . LYS A 151 ? 0.6385 0.7125 0.6514 0.1648 0.0447 -0.0037 846 LYS A CE \n1074 N NZ . LYS A 151 ? 0.7008 0.8131 0.7403 0.1605 0.0395 -0.0032 846 LYS A NZ \n1075 N N . THR A 152 ? 0.4294 0.3962 0.3655 0.1350 0.0614 -0.0155 847 THR A N \n1076 C CA . THR A 152 ? 0.4586 0.4171 0.3839 0.1391 0.0710 -0.0176 847 THR A CA \n1077 C C . THR A 152 ? 0.4414 0.3899 0.3588 0.1241 0.0690 -0.0193 847 THR A C \n1078 O O . THR A 152 ? 0.4206 0.3769 0.3479 0.1125 0.0618 -0.0185 847 THR A O \n1079 C CB . THR A 152 ? 0.4362 0.4268 0.3830 0.1455 0.0798 -0.0165 847 THR A CB \n1080 O OG1 . THR A 152 ? 0.4564 0.4704 0.4233 0.1321 0.0776 -0.0157 847 THR A OG1 \n1081 C CG2 . THR A 152 ? 0.5205 0.5293 0.4809 0.1604 0.0806 -0.0143 847 THR A CG2 \n1082 N N . PRO A 153 ? 0.4768 0.4080 0.3757 0.1250 0.0753 -0.0215 848 PRO A N \n1083 C CA . PRO A 153 ? 0.4836 0.4061 0.3743 0.1119 0.0725 -0.0224 848 PRO A CA \n1084 C C . PRO A 153 ? 0.4760 0.4241 0.3892 0.1020 0.0717 -0.0201 848 PRO A C \n1085 O O . PRO A 153 ? 0.4559 0.3985 0.3664 0.0910 0.0660 -0.0200 848 PRO A O \n1086 C CB . PRO A 153 ? 0.5272 0.4343 0.3976 0.1173 0.0818 -0.0246 848 PRO A CB \n1087 C CG . PRO A 153 ? 0.5348 0.4263 0.3921 0.1313 0.0852 -0.0265 848 PRO A CG \n1088 C CD . PRO A 153 ? 0.5217 0.4372 0.4029 0.1384 0.0843 -0.0236 848 PRO A CD \n1089 N N . GLN A 154 ? 0.4363 0.4118 0.3714 0.1061 0.0770 -0.0183 849 GLN A N \n1090 C CA . GLN A 154 ? 0.4176 0.4169 0.3743 0.0964 0.0769 -0.0166 849 GLN A CA \n1091 C C . GLN A 154 ? 0.4305 0.4462 0.4065 0.0913 0.0679 -0.0161 849 GLN A C \n1092 O O . GLN A 154 ? 0.4389 0.4725 0.4320 0.0827 0.0672 -0.0154 849 GLN A O \n1093 C CB . GLN A 154 ? 0.4582 0.4810 0.4296 0.1014 0.0879 -0.0153 849 GLN A CB \n1094 C CG . GLN A 154 ? 0.5555 0.5663 0.5094 0.1064 0.0990 -0.0156 849 GLN A CG \n1095 C CD . GLN A 154 ? 0.6490 0.6461 0.5872 0.1219 0.1037 -0.0176 849 GLN A CD \n1096 O OE1 . GLN A 154 ? 0.6172 0.6261 0.5663 0.1323 0.1034 -0.0174 849 GLN A OE1 \n1097 N NE2 . GLN A 154 ? 0.7011 0.6721 0.6124 0.1241 0.1078 -0.0196 849 GLN A NE2 \n1098 N N . HIS A 155 ? 0.4098 0.4183 0.3816 0.0963 0.0616 -0.0164 850 HIS A N \n1099 C CA . HIS A 155 ? 0.3809 0.4066 0.3696 0.0940 0.0542 -0.0157 850 HIS A CA \n1100 C C . HIS A 155 ? 0.3762 0.3824 0.3515 0.0932 0.0460 -0.0159 850 HIS A C \n1101 O O . HIS A 155 ? 0.3941 0.3856 0.3565 0.1025 0.0463 -0.0155 850 HIS A O \n1102 C CB . HIS A 155 ? 0.4122 0.4616 0.4168 0.1050 0.0577 -0.0145 850 HIS A CB \n1103 C CG . HIS A 155 ? 0.4456 0.5153 0.4671 0.1038 0.0501 -0.0138 850 HIS A CG \n1104 N ND1 . HIS A 155 ? 0.4821 0.5758 0.5190 0.1135 0.0509 -0.0124 850 HIS A ND1 \n1105 C CD2 . HIS A 155 ? 0.4712 0.5413 0.4957 0.0947 0.0416 -0.0144 850 HIS A CD2 \n1106 C CE1 . HIS A 155 ? 0.5255 0.6329 0.5730 0.1098 0.0425 -0.0122 850 HIS A CE1 \n1107 N NE2 . HIS A 155 ? 0.4277 0.5205 0.4675 0.0984 0.0373 -0.0136 850 HIS A NE2 \n1108 N N . VAL A 156 ? 0.3368 0.3422 0.3148 0.0822 0.0394 -0.0166 851 VAL A N \n1109 C CA . VAL A 156 ? 0.3380 0.3274 0.3048 0.0796 0.0323 -0.0166 851 VAL A CA \n1110 C C . VAL A 156 ? 0.3258 0.3316 0.3063 0.0766 0.0262 -0.0160 851 VAL A C \n1111 O O . VAL A 156 ? 0.3075 0.3348 0.3055 0.0731 0.0261 -0.0166 851 VAL A O \n1112 C CB . VAL A 156 ? 0.3063 0.2784 0.2610 0.0700 0.0294 -0.0179 851 VAL A CB \n1113 C CG1 . VAL A 156 ? 0.3805 0.3345 0.3179 0.0731 0.0347 -0.0188 851 VAL A CG1 \n1114 C CG2 . VAL A 156 ? 0.3244 0.3100 0.2925 0.0606 0.0276 -0.0186 851 VAL A CG2 \n1115 N N . LYS A 157 ? 0.3151 0.3094 0.2862 0.0774 0.0214 -0.0149 852 LYS A N \n1116 C CA . LYS A 157 ? 0.2922 0.3001 0.2726 0.0760 0.0159 -0.0139 852 LYS A CA \n1117 C C . LYS A 157 ? 0.3325 0.3257 0.3020 0.0691 0.0110 -0.0136 852 LYS A C \n1118 O O . LYS A 157 ? 0.3544 0.3255 0.3073 0.0695 0.0112 -0.0128 852 LYS A O \n1119 C CB . LYS A 157 ? 0.3295 0.3436 0.3109 0.0881 0.0160 -0.0111 852 LYS A CB \n1120 C CG . LYS A 157 ? 0.3718 0.4038 0.3656 0.0966 0.0212 -0.0110 852 LYS A CG \n1121 C CD . LYS A 157 ? 0.3863 0.4250 0.3809 0.1100 0.0200 -0.0078 852 LYS A CD \n1122 C CE . LYS A 157 ? 0.4666 0.5293 0.4758 0.1082 0.0133 -0.0071 852 LYS A CE \n1123 N NZ . LYS A 157 ? 0.5258 0.5951 0.5347 0.1225 0.0112 -0.0032 852 LYS A NZ \n1124 N N . ILE A 158 ? 0.2867 0.2925 0.2655 0.0621 0.0068 -0.0146 853 ILE A N \n1125 C CA . ILE A 158 ? 0.2885 0.2850 0.2597 0.0553 0.0030 -0.0142 853 ILE A CA \n1126 C C . ILE A 158 ? 0.3002 0.2912 0.2628 0.0599 0.0008 -0.0107 853 ILE A C \n1127 O O . ILE A 158 ? 0.3087 0.3126 0.2773 0.0667 -0.0002 -0.0092 853 ILE A O \n1128 C CB . ILE A 158 ? 0.2598 0.2723 0.2438 0.0476 0.0004 -0.0170 853 ILE A CB \n1129 C CG1 . ILE A 158 ? 0.2774 0.2904 0.2667 0.0427 0.0024 -0.0196 853 ILE A CG1 \n1130 C CG2 . ILE A 158 ? 0.3089 0.3166 0.2870 0.0416 -0.0027 -0.0164 853 ILE A CG2 \n1131 C CD1 . ILE A 158 ? 0.2991 0.3294 0.3033 0.0386 0.0014 -0.0226 853 ILE A CD1 \n1132 N N . THR A 159 ? 0.2870 0.2593 0.2353 0.0559 -0.0003 -0.0090 854 THR A N \n1133 C CA . THR A 159 ? 0.2927 0.2569 0.2306 0.0590 -0.0020 -0.0048 854 THR A CA \n1134 C C . THR A 159 ? 0.3442 0.3039 0.2772 0.0486 -0.0040 -0.0042 854 THR A C \n1135 O O . THR A 159 ? 0.3212 0.2857 0.2602 0.0399 -0.0044 -0.0073 854 THR A O \n1136 C CB . THR A 159 ? 0.3581 0.2986 0.2792 0.0675 0.0004 -0.0019 854 THR A CB \n1137 O OG1 . THR A 159 ? 0.3929 0.3269 0.3048 0.0730 -0.0013 0.0031 854 THR A OG1 \n1138 C CG2 . THR A 159 ? 0.3769 0.2932 0.2837 0.0600 0.0015 -0.0031 854 THR A CG2 \n1139 N N . ASP A 160 ? 0.3597 0.3113 0.2819 0.0500 -0.0051 0.0003 855 ASP A N \n1140 C CA . ASP A 160 ? 0.4123 0.3573 0.3272 0.0401 -0.0058 0.0020 855 ASP A CA \n1141 C C . ASP A 160 ? 0.4251 0.3920 0.3529 0.0334 -0.0070 -0.0007 855 ASP A C \n1142 O O . ASP A 160 ? 0.4441 0.4100 0.3706 0.0239 -0.0066 -0.0008 855 ASP A O \n1143 C CB . ASP A 160 ? 0.4350 0.3616 0.3414 0.0317 -0.0047 0.0009 855 ASP A CB \n1144 C CG . ASP A 160 ? 0.5651 0.4722 0.4551 0.0254 -0.0043 0.0054 855 ASP A CG \n1145 O OD1 . ASP A 160 ? 0.5574 0.4531 0.4357 0.0322 -0.0039 0.0103 855 ASP A OD1 \n1146 O OD2 . ASP A 160 ? 0.6493 0.5524 0.5380 0.0137 -0.0044 0.0042 855 ASP A OD2 \n1147 N N . PHE A 161 ? 0.4033 0.3900 0.3437 0.0380 -0.0083 -0.0032 856 PHE A N \n1148 C CA . PHE A 161 ? 0.3857 0.3910 0.3362 0.0327 -0.0093 -0.0064 856 PHE A CA \n1149 C C . PHE A 161 ? 0.4532 0.4599 0.3947 0.0327 -0.0103 -0.0028 856 PHE A C \n1150 O O . PHE A 161 ? 0.4220 0.4220 0.3537 0.0399 -0.0115 0.0019 856 PHE A O \n1151 C CB . PHE A 161 ? 0.3708 0.3946 0.3362 0.0362 -0.0106 -0.0109 856 PHE A CB \n1152 C CG . PHE A 161 ? 0.3722 0.4010 0.3382 0.0458 -0.0123 -0.0089 856 PHE A CG \n1153 C CD1 . PHE A 161 ? 0.4460 0.4689 0.4131 0.0519 -0.0105 -0.0081 856 PHE A CD1 \n1154 C CD2 . PHE A 161 ? 0.4181 0.4587 0.3835 0.0491 -0.0155 -0.0078 856 PHE A CD2 \n1155 C CE1 . PHE A 161 ? 0.4249 0.4554 0.3946 0.0617 -0.0117 -0.0062 856 PHE A CE1 \n1156 C CE2 . PHE A 161 ? 0.4859 0.5342 0.4535 0.0587 -0.0179 -0.0057 856 PHE A CE2 \n1157 C CZ . PHE A 161 ? 0.4439 0.4880 0.4147 0.0652 -0.0158 -0.0048 856 PHE A CZ \n1158 N N . GLY A 162 ? 0.4704 0.4856 0.4146 0.0254 -0.0094 -0.0048 857 GLY A N \n1159 C CA . GLY A 162 ? 0.4982 0.5174 0.4339 0.0244 -0.0095 -0.0021 857 GLY A CA \n1160 C C . GLY A 162 ? 0.4939 0.4949 0.4122 0.0216 -0.0076 0.0050 857 GLY A C \n1161 O O . GLY A 162 ? 0.5041 0.5063 0.4127 0.0213 -0.0074 0.0085 857 GLY A O \n1162 N N . LEU A 163 ? 0.4746 0.4572 0.3874 0.0191 -0.0063 0.0072 858 LEU A N \n1163 C CA . LEU A 163 ? 0.5171 0.4797 0.4129 0.0139 -0.0040 0.0134 858 LEU A CA \n1164 C C . LEU A 163 ? 0.5473 0.5179 0.4467 0.0016 -0.0009 0.0124 858 LEU A C \n1165 O O . LEU A 163 ? 0.5481 0.5147 0.4366 -0.0032 0.0016 0.0172 858 LEU A O \n1166 C CB . LEU A 163 ? 0.5351 0.4741 0.4229 0.0138 -0.0037 0.0149 858 LEU A CB \n1167 C CG . LEU A 163 ? 0.6608 0.5782 0.5329 0.0241 -0.0044 0.0200 858 LEU A CG \n1168 C CD1 . LEU A 163 ? 0.6859 0.5772 0.5473 0.0201 -0.0029 0.0204 858 LEU A CD1 \n1169 C CD2 . LEU A 163 ? 0.6683 0.5772 0.5245 0.0261 -0.0040 0.0275 858 LEU A CD2 \n1170 N N . ALA A 164 ? 0.5484 0.5311 0.4632 -0.0030 -0.0009 0.0065 859 ALA A N \n1171 C CA . ALA A 164 ? 0.5636 0.5580 0.4857 -0.0134 0.0019 0.0049 859 ALA A CA \n1172 C C . ALA A 164 ? 0.5760 0.5843 0.4966 -0.0142 0.0047 0.0057 859 ALA A C \n1173 O O . ALA A 164 ? 0.5470 0.5547 0.4617 -0.0226 0.0086 0.0093 859 ALA A O \n1174 C CB . ALA A 164 ? 0.5539 0.5623 0.4938 -0.0139 0.0006 -0.0017 859 ALA A CB \n1175 N N . LYS A 165 ? 0.5855 0.6057 0.5102 -0.0062 0.0028 0.0025 860 LYS A N \n1176 C CA . LYS A 165 ? 0.6162 0.6490 0.5372 -0.0061 0.0050 0.0023 860 LYS A CA \n1177 C C . LYS A 165 ? 0.6666 0.6867 0.5672 -0.0046 0.0054 0.0101 860 LYS A C \n1178 O O . LYS A 165 ? 0.6893 0.7139 0.5818 -0.0089 0.0093 0.0126 860 LYS A O \n1179 C CB . LYS A 165 ? 0.6323 0.6804 0.5626 0.0009 0.0021 -0.0045 860 LYS A CB \n1180 C CG . LYS A 165 ? 0.6420 0.7046 0.5701 -0.0001 0.0048 -0.0073 860 LYS A CG \n1181 C CD . LYS A 165 ? 0.6586 0.7307 0.5893 0.0069 0.0005 -0.0127 860 LYS A CD \n1182 C CE . LYS A 165 ? 0.6756 0.7602 0.6015 0.0059 0.0031 -0.0166 860 LYS A CE \n1183 N NZ . LYS A 165 ? 0.6638 0.7568 0.5918 0.0112 -0.0019 -0.0230 860 LYS A NZ \n1184 N N . LEU A 166 ? 0.6700 0.6743 0.5618 0.0023 0.0018 0.0142 861 LEU A N \n1185 C CA . LEU A 166 ? 0.7354 0.7246 0.6064 0.0056 0.0016 0.0226 861 LEU A CA \n1186 C C . LEU A 166 ? 0.7695 0.7424 0.6277 -0.0051 0.0069 0.0291 861 LEU A C \n1187 O O . LEU A 166 ? 0.8103 0.7768 0.6519 -0.0067 0.0094 0.0356 861 LEU A O \n1188 C CB . LEU A 166 ? 0.7365 0.7122 0.6021 0.0167 -0.0031 0.0256 861 LEU A CB \n1189 C CG . LEU A 166 ? 0.7836 0.7388 0.6270 0.0231 -0.0041 0.0351 861 LEU A CG \n1190 C CD1 . LEU A 166 ? 0.7902 0.7540 0.6221 0.0255 -0.0049 0.0387 861 LEU A CD1 \n1191 C CD2 . LEU A 166 ? 0.7779 0.7266 0.6225 0.0363 -0.0087 0.0357 861 LEU A CD2 \n1192 N N . LEU A 167 ? 0.7808 0.7474 0.6462 -0.0129 0.0085 0.0273 862 LEU A N \n1193 C CA . LEU A 167 ? 0.8182 0.7716 0.6747 -0.0258 0.0133 0.0322 862 LEU A CA \n1194 C C . LEU A 167 ? 0.8269 0.8007 0.6905 -0.0356 0.0188 0.0309 862 LEU A C \n1195 O O . LEU A 167 ? 0.8628 0.8291 0.7149 -0.0452 0.0239 0.0370 862 LEU A O \n1196 C CB . LEU A 167 ? 0.8082 0.7502 0.6707 -0.0315 0.0121 0.0297 862 LEU A CB \n1197 C CG . LEU A 167 ? 0.8237 0.7360 0.6712 -0.0256 0.0094 0.0334 862 LEU A CG \n1198 C CD1 . LEU A 167 ? 0.7655 0.6754 0.6236 -0.0253 0.0065 0.0273 862 LEU A CD1 \n1199 C CD2 . LEU A 167 ? 0.8469 0.7315 0.6730 -0.0346 0.0129 0.0414 862 LEU A CD2 \n1200 N N . GLY A 168 ? 0.8074 0.8065 0.6896 -0.0331 0.0183 0.0231 863 GLY A N \n1201 C CA . GLY A 168 ? 0.7796 0.8007 0.6702 -0.0396 0.0239 0.0206 863 GLY A CA \n1202 C C . GLY A 168 ? 0.7531 0.7890 0.6639 -0.0468 0.0252 0.0154 863 GLY A C \n1203 O O . GLY A 168 ? 0.7549 0.8032 0.6706 -0.0563 0.0310 0.0163 863 GLY A O \n1204 N N . ALA A 169 ? 0.7160 0.7522 0.6389 -0.0420 0.0199 0.0102 864 ALA A N \n1205 C CA . ALA A 169 ? 0.6734 0.7230 0.6149 -0.0470 0.0195 0.0054 864 ALA A CA \n1206 C C . ALA A 169 ? 0.6526 0.7288 0.6105 -0.0437 0.0220 -0.0009 864 ALA A C \n1207 O O . ALA A 169 ? 0.6266 0.7169 0.6006 -0.0467 0.0220 -0.0044 864 ALA A O \n1208 C CB . ALA A 169 ? 0.6974 0.7358 0.6430 -0.0427 0.0133 0.0028 864 ALA A CB \n1209 N N . GLU A 170 ? 0.6216 0.7039 0.5746 -0.0369 0.0237 -0.0027 865 GLU A N \n1210 C CA . GLU A 170 ? 0.6152 0.7196 0.5799 -0.0335 0.0272 -0.0090 865 GLU A CA \n1211 C C . GLU A 170 ? 0.6182 0.7356 0.5806 -0.0406 0.0355 -0.0065 865 GLU A C \n1212 O O . GLU A 170 ? 0.6213 0.7575 0.5920 -0.0378 0.0400 -0.0115 865 GLU A O \n1213 C CB . GLU A 170 ? 0.6028 0.7073 0.5629 -0.0234 0.0247 -0.0136 865 GLU A CB \n1214 C CG . GLU A 170 ? 0.6485 0.7479 0.6173 -0.0168 0.0182 -0.0180 865 GLU A CG \n1215 C CD . GLU A 170 ? 0.6652 0.7684 0.6329 -0.0088 0.0161 -0.0239 865 GLU A CD \n1216 O OE1 . GLU A 170 ? 0.6365 0.7381 0.6130 -0.0043 0.0120 -0.0282 865 GLU A OE1 \n1217 O OE2 . GLU A 170 ? 0.6747 0.7822 0.6322 -0.0077 0.0184 -0.0243 865 GLU A OE2 \n1218 N N . GLU A 171 ? 0.6159 0.7223 0.5662 -0.0498 0.0381 0.0014 866 GLU A N \n1219 C CA . GLU A 171 ? 0.6357 0.7523 0.5808 -0.0577 0.0468 0.0053 866 GLU A CA \n1220 C C . GLU A 171 ? 0.6525 0.7724 0.6048 -0.0717 0.0499 0.0096 866 GLU A C \n1221 O O . GLU A 171 ? 0.6346 0.7436 0.5912 -0.0755 0.0444 0.0103 866 GLU A O \n1222 C CB . GLU A 171 ? 0.6632 0.7637 0.5832 -0.0569 0.0485 0.0117 866 GLU A CB \n1223 C CG . GLU A 171 ? 0.7114 0.8173 0.6242 -0.0457 0.0476 0.0071 866 GLU A CG \n1224 C CD . GLU A 171 ? 0.7598 0.8558 0.6736 -0.0353 0.0383 0.0032 866 GLU A CD \n1225 O OE1 . GLU A 171 ? 0.8039 0.9115 0.7270 -0.0279 0.0364 -0.0050 866 GLU A OE1 \n1226 O OE2 . GLU A 171 ? 0.7811 0.8576 0.6863 -0.0345 0.0332 0.0082 866 GLU A OE2 \n1227 N N . LYS A 172 ? 0.6751 0.8107 0.6283 -0.0796 0.0590 0.0121 867 LYS A N \n1228 C CA . LYS A 172 ? 0.7391 0.8817 0.6988 -0.0954 0.0636 0.0168 867 LYS A CA \n1229 C C . LYS A 172 ? 0.7371 0.9041 0.7243 -0.0977 0.0619 0.0113 867 LYS A C \n1230 O O . LYS A 172 ? 0.7506 0.9444 0.7521 -0.1034 0.0691 0.0107 867 LYS A O \n1231 C CB . LYS A 172 ? 0.7537 0.8660 0.6965 -0.1052 0.0605 0.0245 867 LYS A CB \n1232 C CG . LYS A 172 ? 0.7758 0.8652 0.6904 -0.1045 0.0636 0.0321 867 LYS A CG \n1233 C CD . LYS A 172 ? 0.8379 0.9013 0.7366 -0.1183 0.0647 0.0410 867 LYS A CD \n1234 C CE . LYS A 172 ? 0.8717 0.9148 0.7420 -0.1180 0.0693 0.0498 867 LYS A CE \n1235 N NZ . LYS A 172 ? 0.9283 0.9481 0.7829 -0.1341 0.0732 0.0592 867 LYS A NZ \n1236 N N . LYS A 180 ? 0.7693 0.7222 0.6752 -0.1094 0.0098 0.0172 875 LYS A N \n1237 C CA . LYS A 180 ? 0.7474 0.7113 0.6672 -0.1089 0.0037 0.0106 875 LYS A CA \n1238 C C . LYS A 180 ? 0.7066 0.6850 0.6378 -0.0920 0.0014 0.0063 875 LYS A C \n1239 O O . LYS A 180 ? 0.7013 0.6689 0.6237 -0.0798 0.0023 0.0075 875 LYS A O \n1240 C CB . LYS A 180 ? 0.7825 0.7151 0.6859 -0.1133 -0.0009 0.0096 875 LYS A CB \n1241 C CG . LYS A 180 ? 0.8081 0.7514 0.7230 -0.1171 -0.0076 0.0035 875 LYS A CG \n1242 C CD . LYS A 180 ? 0.9303 0.8403 0.8257 -0.1187 -0.0119 0.0015 875 LYS A CD \n1243 C CE . LYS A 180 ? 0.9398 0.8609 0.8449 -0.1201 -0.0191 -0.0047 875 LYS A CE \n1244 N NZ . LYS A 180 ? 1.0038 0.8918 0.8878 -0.1226 -0.0230 -0.0074 875 LYS A NZ \n1245 N N . VAL A 181 ? 0.6392 0.6420 0.5899 -0.0917 -0.0017 0.0014 876 VAL A N \n1246 C CA . VAL A 181 ? 0.5836 0.5991 0.5454 -0.0774 -0.0038 -0.0028 876 VAL A CA \n1247 C C . VAL A 181 ? 0.5132 0.5242 0.4774 -0.0752 -0.0104 -0.0069 876 VAL A C \n1248 O O . VAL A 181 ? 0.5028 0.5155 0.4693 -0.0855 -0.0141 -0.0079 876 VAL A O \n1249 C CB . VAL A 181 ? 0.5460 0.5940 0.5276 -0.0745 -0.0008 -0.0048 876 VAL A CB \n1250 C CG1 . VAL A 181 ? 0.6353 0.6853 0.6112 -0.0716 0.0055 -0.0018 876 VAL A CG1 \n1251 C CG2 . VAL A 181 ? 0.6208 0.6907 0.6172 -0.0861 -0.0012 -0.0054 876 VAL A CG2 \n1252 N N . PRO A 182 ? 0.4816 0.4872 0.4447 -0.0623 -0.0118 -0.0091 877 PRO A N \n1253 C CA . PRO A 182 ? 0.4514 0.4525 0.4152 -0.0591 -0.0172 -0.0125 877 PRO A CA \n1254 C C . PRO A 182 ? 0.3896 0.4169 0.3729 -0.0572 -0.0198 -0.0155 877 PRO A C \n1255 O O . PRO A 182 ? 0.3637 0.3962 0.3530 -0.0467 -0.0203 -0.0175 877 PRO A O \n1256 C CB . PRO A 182 ? 0.4452 0.4334 0.4017 -0.0461 -0.0159 -0.0129 877 PRO A CB \n1257 C CG . PRO A 182 ? 0.4953 0.4958 0.4579 -0.0408 -0.0115 -0.0116 877 PRO A CG \n1258 C CD . PRO A 182 ? 0.5066 0.5092 0.4662 -0.0509 -0.0086 -0.0082 877 PRO A CD \n1259 N N . ILE A 183 ? 0.3382 0.3817 0.3313 -0.0673 -0.0216 -0.0155 878 ILE A N \n1260 C CA . ILE A 183 ? 0.3462 0.4182 0.3597 -0.0649 -0.0236 -0.0176 878 ILE A CA \n1261 C C . ILE A 183 ? 0.2948 0.3654 0.3104 -0.0559 -0.0288 -0.0201 878 ILE A C \n1262 O O . ILE A 183 ? 0.2776 0.3624 0.3051 -0.0465 -0.0283 -0.0216 878 ILE A O \n1263 C CB . ILE A 183 ? 0.3634 0.4533 0.3871 -0.0784 -0.0261 -0.0171 878 ILE A CB \n1264 C CG1 . ILE A 183 ? 0.4078 0.5065 0.4340 -0.0870 -0.0192 -0.0142 878 ILE A CG1 \n1265 C CG2 . ILE A 183 ? 0.3692 0.4867 0.4128 -0.0741 -0.0304 -0.0194 878 ILE A CG2 \n1266 C CD1 . ILE A 183 ? 0.4530 0.5778 0.4955 -0.0798 -0.0134 -0.0148 878 ILE A CD1 \n1267 N N . LYS A 184 ? 0.3118 0.3632 0.3138 -0.0586 -0.0334 -0.0206 879 LYS A N \n1268 C CA . LYS A 184 ? 0.2783 0.3278 0.2800 -0.0513 -0.0385 -0.0224 879 LYS A CA \n1269 C C . LYS A 184 ? 0.3148 0.3548 0.3131 -0.0384 -0.0352 -0.0228 879 LYS A C \n1270 O O . LYS A 184 ? 0.3088 0.3477 0.3071 -0.0319 -0.0382 -0.0236 879 LYS A O \n1271 C CB . LYS A 184 ? 0.2795 0.3121 0.2663 -0.0589 -0.0444 -0.0234 879 LYS A CB \n1272 C CG . LYS A 184 ? 0.3148 0.3629 0.3093 -0.0720 -0.0498 -0.0238 879 LYS A CG \n1273 C CD . LYS A 184 ? 0.3856 0.4131 0.3620 -0.0821 -0.0556 -0.0255 879 LYS A CD \n1274 C CE . LYS A 184 ? 0.4506 0.4980 0.4374 -0.0956 -0.0623 -0.0263 879 LYS A CE \n1275 N NZ . LYS A 184 ? 0.4803 0.5087 0.4493 -0.1065 -0.0694 -0.0291 879 LYS A NZ \n1276 N N . TRP A 185 ? 0.2755 0.3099 0.2710 -0.0350 -0.0291 -0.0219 880 TRP A N \n1277 C CA . TRP A 185 ? 0.2750 0.3050 0.2705 -0.0243 -0.0259 -0.0226 880 TRP A CA \n1278 C C . TRP A 185 ? 0.2667 0.3145 0.2759 -0.0198 -0.0223 -0.0235 880 TRP A C \n1279 O O . TRP A 185 ? 0.2740 0.3207 0.2853 -0.0122 -0.0201 -0.0247 880 TRP A O \n1280 C CB . TRP A 185 ? 0.2942 0.3049 0.2756 -0.0225 -0.0226 -0.0213 880 TRP A CB \n1281 C CG . TRP A 185 ? 0.3030 0.2937 0.2698 -0.0221 -0.0246 -0.0215 880 TRP A CG \n1282 C CD1 . TRP A 185 ? 0.2998 0.2815 0.2616 -0.0142 -0.0233 -0.0221 880 TRP A CD1 \n1283 C CD2 . TRP A 185 ? 0.3605 0.3372 0.3146 -0.0303 -0.0277 -0.0215 880 TRP A CD2 \n1284 N NE1 . TRP A 185 ? 0.3078 0.2709 0.2540 -0.0159 -0.0250 -0.0225 880 TRP A NE1 \n1285 C CE2 . TRP A 185 ? 0.3394 0.2980 0.2800 -0.0257 -0.0281 -0.0225 880 TRP A CE2 \n1286 C CE3 . TRP A 185 ? 0.3260 0.3037 0.2787 -0.0419 -0.0299 -0.0209 880 TRP A CE3 \n1287 C CZ2 . TRP A 185 ? 0.3653 0.3046 0.2890 -0.0317 -0.0309 -0.0236 880 TRP A CZ2 \n1288 C CZ3 . TRP A 185 ? 0.3904 0.3492 0.3274 -0.0492 -0.0333 -0.0219 880 TRP A CZ3 \n1289 C CH2 . TRP A 185 ? 0.4103 0.3492 0.3322 -0.0436 -0.0340 -0.0235 880 TRP A CH2 \n1290 N N . MET A 186 ? 0.2363 0.3003 0.2546 -0.0251 -0.0214 -0.0232 881 MET A N \n1291 C CA . MET A 186 ? 0.2247 0.3033 0.2527 -0.0212 -0.0168 -0.0245 881 MET A CA \n1292 C C . MET A 186 ? 0.2540 0.3479 0.2958 -0.0144 -0.0177 -0.0270 881 MET A C \n1293 O O . MET A 186 ? 0.2335 0.3371 0.2828 -0.0156 -0.0218 -0.0269 881 MET A O \n1294 C CB . MET A 186 ? 0.2609 0.3500 0.2910 -0.0296 -0.0137 -0.0228 881 MET A CB \n1295 C CG . MET A 186 ? 0.3145 0.3869 0.3294 -0.0336 -0.0109 -0.0199 881 MET A CG \n1296 S SD . MET A 186 ? 0.3515 0.4294 0.3646 -0.0470 -0.0081 -0.0163 881 MET A SD \n1297 C CE . MET A 186 ? 0.3424 0.4466 0.3694 -0.0436 -0.0021 -0.0180 881 MET A CE \n1298 N N . ALA A 187 ? 0.2400 0.3369 0.2855 -0.0073 -0.0141 -0.0294 882 ALA A N \n1299 C CA . ALA A 187 ? 0.2503 0.3597 0.3078 -0.0002 -0.0138 -0.0321 882 ALA A CA \n1300 C C . ALA A 187 ? 0.2401 0.3719 0.3095 -0.0031 -0.0121 -0.0323 882 ALA A C \n1301 O O . ALA A 187 ? 0.2448 0.3817 0.3123 -0.0100 -0.0088 -0.0310 882 ALA A O \n1302 C CB . ALA A 187 ? 0.2267 0.3316 0.2830 0.0066 -0.0098 -0.0355 882 ALA A CB \n1303 N N . LEU A 188 ? 0.2188 0.3643 0.3005 0.0027 -0.0138 -0.0335 883 LEU A N \n1304 C CA . LEU A 188 ? 0.2209 0.3914 0.3166 0.0007 -0.0124 -0.0335 883 LEU A CA \n1305 C C . LEU A 188 ? 0.2141 0.3946 0.3118 0.0006 -0.0042 -0.0356 883 LEU A C \n1306 O O . LEU A 188 ? 0.2202 0.4183 0.3246 -0.0063 -0.0012 -0.0342 883 LEU A O \n1307 C CB . LEU A 188 ? 0.2233 0.4061 0.3319 0.0106 -0.0155 -0.0347 883 LEU A CB \n1308 C CG . LEU A 188 ? 0.2254 0.4387 0.3521 0.0104 -0.0147 -0.0346 883 LEU A CG \n1309 C CD1 . LEU A 188 ? 0.2214 0.4465 0.3515 -0.0036 -0.0184 -0.0313 883 LEU A CD1 \n1310 C CD2 . LEU A 188 ? 0.3163 0.5412 0.4554 0.0231 -0.0181 -0.0354 883 LEU A CD2 \n1311 N N . GLU A 189 ? 0.2155 0.3861 0.3076 0.0078 -0.0007 -0.0390 884 GLU A N \n1312 C CA . GLU A 189 ? 0.2088 0.3861 0.2990 0.0083 0.0067 -0.0416 884 GLU A CA \n1313 C C . GLU A 189 ? 0.2400 0.4112 0.3186 -0.0017 0.0088 -0.0383 884 GLU A C \n1314 O O . GLU A 189 ? 0.2292 0.4111 0.3072 -0.0045 0.0149 -0.0385 884 GLU A O \n1315 C CB . GLU A 189 ? 0.1801 0.3471 0.2657 0.0177 0.0090 -0.0469 884 GLU A CB \n1316 C CG . GLU A 189 ? 0.1910 0.3360 0.2633 0.0165 0.0066 -0.0469 884 GLU A CG \n1317 C CD . GLU A 189 ? 0.2156 0.3473 0.2878 0.0197 0.0012 -0.0460 884 GLU A CD \n1318 O OE1 . GLU A 189 ? 0.2385 0.3754 0.3185 0.0219 -0.0022 -0.0443 884 GLU A OE1 \n1319 O OE2 . GLU A 189 ? 0.2175 0.3337 0.2813 0.0201 0.0002 -0.0469 884 GLU A OE2 \n1320 N N . SER A 190 ? 0.1971 0.3505 0.2655 -0.0064 0.0043 -0.0351 885 SER A N \n1321 C CA . SER A 190 ? 0.2224 0.3661 0.2781 -0.0149 0.0056 -0.0312 885 SER A CA \n1322 C C . SER A 190 ? 0.2314 0.3868 0.2920 -0.0254 0.0063 -0.0275 885 SER A C \n1323 O O . SER A 190 ? 0.2413 0.3998 0.2967 -0.0324 0.0110 -0.0249 885 SER A O \n1324 C CB . SER A 190 ? 0.2445 0.3656 0.2884 -0.0152 0.0010 -0.0293 885 SER A CB \n1325 O OG . SER A 190 ? 0.2433 0.3559 0.2844 -0.0071 0.0005 -0.0324 885 SER A OG \n1326 N N . ILE A 191 ? 0.2171 0.3789 0.2871 -0.0273 0.0012 -0.0272 886 ILE A N \n1327 C CA . ILE A 191 ? 0.2378 0.4143 0.3154 -0.0383 0.0010 -0.0245 886 ILE A CA \n1328 C C . ILE A 191 ? 0.2602 0.4637 0.3510 -0.0390 0.0080 -0.0253 886 ILE A C \n1329 O O . ILE A 191 ? 0.2525 0.4621 0.3414 -0.0496 0.0125 -0.0222 886 ILE A O \n1330 C CB . ILE A 191 ? 0.2176 0.3997 0.3042 -0.0393 -0.0069 -0.0246 886 ILE A CB \n1331 C CG1 . ILE A 191 ? 0.2304 0.3857 0.3022 -0.0393 -0.0130 -0.0239 886 ILE A CG1 \n1332 C CG2 . ILE A 191 ? 0.2549 0.4560 0.3515 -0.0520 -0.0076 -0.0224 886 ILE A CG2 \n1333 C CD1 . ILE A 191 ? 0.1870 0.3458 0.2649 -0.0372 -0.0211 -0.0246 886 ILE A CD1 \n1334 N N . LEU A 192 ? 0.2399 0.4579 0.3428 -0.0275 0.0095 -0.0293 887 LEU A N \n1335 C CA . LEU A 192 ? 0.1967 0.4433 0.3146 -0.0262 0.0162 -0.0307 887 LEU A CA \n1336 C C . LEU A 192 ? 0.1886 0.4347 0.2974 -0.0256 0.0254 -0.0316 887 LEU A C \n1337 O O . LEU A 192 ? 0.2236 0.4893 0.3387 -0.0306 0.0325 -0.0306 887 LEU A O \n1338 C CB . LEU A 192 ? 0.2305 0.4911 0.3634 -0.0123 0.0147 -0.0349 887 LEU A CB \n1339 C CG . LEU A 192 ? 0.2180 0.4836 0.3612 -0.0109 0.0054 -0.0338 887 LEU A CG \n1340 C CD1 . LEU A 192 ? 0.2608 0.5393 0.4174 0.0047 0.0052 -0.0373 887 LEU A CD1 \n1341 C CD2 . LEU A 192 ? 0.2361 0.5215 0.3899 -0.0240 0.0032 -0.0303 887 LEU A CD2 \n1342 N N . HIS A 193 ? 0.1854 0.4101 0.2793 -0.0198 0.0252 -0.0336 888 HIS A N \n1343 C CA . HIS A 193 ? 0.1943 0.4200 0.2794 -0.0169 0.0330 -0.0358 888 HIS A CA \n1344 C C . HIS A 193 ? 0.2375 0.4393 0.3017 -0.0196 0.0320 -0.0337 888 HIS A C \n1345 O O . HIS A 193 ? 0.2295 0.4290 0.2837 -0.0162 0.0365 -0.0359 888 HIS A O \n1346 C CB . HIS A 193 ? 0.1858 0.4171 0.2769 -0.0029 0.0353 -0.0429 888 HIS A CB \n1347 C CG . HIS A 193 ? 0.1999 0.4574 0.3109 0.0021 0.0383 -0.0449 888 HIS A CG \n1348 N ND1 . HIS A 193 ? 0.2346 0.5162 0.3534 -0.0015 0.0467 -0.0442 888 HIS A ND1 \n1349 C CD2 . HIS A 193 ? 0.1845 0.4487 0.3092 0.0112 0.0342 -0.0472 888 HIS A CD2 \n1350 C CE1 . HIS A 193 ? 0.2153 0.5196 0.3537 0.0055 0.0475 -0.0463 888 HIS A CE1 \n1351 N NE2 . HIS A 193 ? 0.1967 0.4901 0.3385 0.0136 0.0396 -0.0479 888 HIS A NE2 \n1352 N N . ARG A 194 ? 0.2413 0.4260 0.2983 -0.0254 0.0260 -0.0295 889 ARG A N \n1353 C CA . ARG A 194 ? 0.2556 0.4179 0.2938 -0.0265 0.0243 -0.0270 889 ARG A CA \n1354 C C . ARG A 194 ? 0.2482 0.4027 0.2808 -0.0163 0.0234 -0.0320 889 ARG A C \n1355 O O . ARG A 194 ? 0.2790 0.4257 0.2980 -0.0158 0.0248 -0.0312 889 ARG A O \n1356 C CB . ARG A 194 ? 0.2704 0.4320 0.2966 -0.0349 0.0300 -0.0218 889 ARG A CB \n1357 C CG . ARG A 194 ? 0.3017 0.4714 0.3334 -0.0473 0.0318 -0.0170 889 ARG A CG \n1358 C CD . ARG A 194 ? 0.3735 0.5324 0.3880 -0.0564 0.0362 -0.0104 889 ARG A CD \n1359 N NE . ARG A 194 ? 0.4489 0.6133 0.4681 -0.0703 0.0379 -0.0058 889 ARG A NE \n1360 C CZ . ARG A 194 ? 0.4972 0.6832 0.5247 -0.0779 0.0453 -0.0043 889 ARG A CZ \n1361 N NH1 . ARG A 194 ? 0.4739 0.6772 0.5043 -0.0719 0.0526 -0.0070 889 ARG A NH1 \n1362 N NH2 . ARG A 194 ? 0.5646 0.7549 0.5969 -0.0923 0.0459 -0.0002 889 ARG A NH2 \n1363 N N . ILE A 195 ? 0.2369 0.3943 0.2800 -0.0086 0.0209 -0.0370 890 ILE A N \n1364 C CA . ILE A 195 ? 0.2539 0.4027 0.2931 -0.0006 0.0193 -0.0422 890 ILE A CA \n1365 C C . ILE A 195 ? 0.2395 0.3707 0.2742 -0.0003 0.0129 -0.0404 890 ILE A C \n1366 O O . ILE A 195 ? 0.2144 0.3425 0.2556 -0.0005 0.0092 -0.0390 890 ILE A O \n1367 C CB . ILE A 195 ? 0.2524 0.4099 0.3038 0.0077 0.0205 -0.0483 890 ILE A CB \n1368 C CG1 . ILE A 195 ? 0.2597 0.4361 0.3162 0.0093 0.0279 -0.0510 890 ILE A CG1 \n1369 C CG2 . ILE A 195 ? 0.2914 0.4361 0.3379 0.0141 0.0183 -0.0537 890 ILE A CG2 \n1370 C CD1 . ILE A 195 ? 0.3414 0.5278 0.4115 0.0184 0.0293 -0.0559 890 ILE A CD1 \n1371 N N . TYR A 196 ? 0.2333 0.3542 0.2568 0.0007 0.0117 -0.0404 891 TYR A N \n1372 C CA . TYR A 196 ? 0.2652 0.3716 0.2849 0.0018 0.0066 -0.0388 891 TYR A CA \n1373 C C . TYR A 196 ? 0.2509 0.3547 0.2694 0.0070 0.0055 -0.0441 891 TYR A C \n1374 O O . TYR A 196 ? 0.2869 0.3941 0.2986 0.0077 0.0070 -0.0463 891 TYR A O \n1375 C CB . TYR A 196 ? 0.2503 0.3470 0.2579 -0.0021 0.0056 -0.0328 891 TYR A CB \n1376 C CG . TYR A 196 ? 0.2584 0.3531 0.2649 -0.0091 0.0062 -0.0276 891 TYR A CG \n1377 C CD1 . TYR A 196 ? 0.3188 0.4033 0.3260 -0.0109 0.0025 -0.0254 891 TYR A CD1 \n1378 C CD2 . TYR A 196 ? 0.3214 0.4240 0.3252 -0.0148 0.0106 -0.0250 891 TYR A CD2 \n1379 C CE1 . TYR A 196 ? 0.3707 0.4524 0.3759 -0.0188 0.0025 -0.0214 891 TYR A CE1 \n1380 C CE2 . TYR A 196 ? 0.3387 0.4397 0.3419 -0.0234 0.0111 -0.0204 891 TYR A CE2 \n1381 C CZ . TYR A 196 ? 0.4169 0.5071 0.4208 -0.0255 0.0066 -0.0190 891 TYR A CZ \n1382 O OH . TYR A 196 ? 0.4076 0.4951 0.4098 -0.0352 0.0067 -0.0152 891 TYR A OH \n1383 N N . THR A 197 ? 0.2551 0.3530 0.2797 0.0098 0.0029 -0.0461 892 THR A N \n1384 C CA . THR A 197 ? 0.2406 0.3348 0.2653 0.0129 0.0016 -0.0511 892 THR A CA \n1385 C C . THR A 197 ? 0.2610 0.3454 0.2872 0.0132 -0.0017 -0.0490 892 THR A C \n1386 O O . THR A 197 ? 0.2586 0.3380 0.2843 0.0119 -0.0029 -0.0442 892 THR A O \n1387 C CB . THR A 197 ? 0.2531 0.3499 0.2846 0.0167 0.0037 -0.0574 892 THR A CB \n1388 O OG1 . THR A 197 ? 0.3012 0.3949 0.3404 0.0184 0.0027 -0.0556 892 THR A OG1 \n1389 C CG2 . THR A 197 ? 0.2637 0.3717 0.2946 0.0177 0.0082 -0.0601 892 THR A CG2 \n1390 N N . HIS A 198 ? 0.2432 0.3247 0.2709 0.0144 -0.0028 -0.0529 893 HIS A N \n1391 C CA . HIS A 198 ? 0.2586 0.3323 0.2887 0.0145 -0.0047 -0.0509 893 HIS A CA \n1392 C C . HIS A 198 ? 0.2415 0.3093 0.2764 0.0157 -0.0042 -0.0500 893 HIS A C \n1393 O O . HIS A 198 ? 0.2210 0.2821 0.2556 0.0157 -0.0051 -0.0464 893 HIS A O \n1394 C CB . HIS A 198 ? 0.3111 0.3849 0.3431 0.0138 -0.0057 -0.0552 893 HIS A CB \n1395 C CG . HIS A 198 ? 0.2911 0.3726 0.3183 0.0132 -0.0075 -0.0557 893 HIS A CG \n1396 N ND1 . HIS A 198 ? 0.3589 0.4412 0.3822 0.0142 -0.0091 -0.0502 893 HIS A ND1 \n1397 C CD2 . HIS A 198 ? 0.4269 0.5146 0.4507 0.0124 -0.0083 -0.0607 893 HIS A CD2 \n1398 C CE1 . HIS A 198 ? 0.3846 0.4744 0.4031 0.0145 -0.0112 -0.0512 893 HIS A CE1 \n1399 N NE2 . HIS A 198 ? 0.3590 0.4526 0.3775 0.0129 -0.0110 -0.0577 893 HIS A NE2 \n1400 N N . GLN A 199 ? 0.2393 0.3102 0.2778 0.0177 -0.0027 -0.0531 894 GLN A N \n1401 C CA . GLN A 199 ? 0.2262 0.2936 0.2694 0.0204 -0.0030 -0.0517 894 GLN A CA \n1402 C C . GLN A 199 ? 0.1863 0.2576 0.2298 0.0189 -0.0044 -0.0467 894 GLN A C \n1403 O O . GLN A 199 ? 0.2116 0.2779 0.2563 0.0199 -0.0065 -0.0440 894 GLN A O \n1404 C CB . GLN A 199 ? 0.2608 0.3295 0.3083 0.0248 -0.0010 -0.0567 894 GLN A CB \n1405 C CG . GLN A 199 ? 0.2486 0.3080 0.2945 0.0250 -0.0002 -0.0620 894 GLN A CG \n1406 C CD . GLN A 199 ? 0.3212 0.3690 0.3666 0.0233 -0.0015 -0.0592 894 GLN A CD \n1407 O OE1 . GLN A 199 ? 0.3011 0.3482 0.3448 0.0193 -0.0021 -0.0589 894 GLN A OE1 \n1408 N NE2 . GLN A 199 ? 0.3005 0.3403 0.3473 0.0267 -0.0019 -0.0568 894 GLN A NE2 \n1409 N N . SER A 200 ? 0.2138 0.2929 0.2549 0.0158 -0.0036 -0.0452 895 SER A N \n1410 C CA . SER A 200 ? 0.2069 0.2876 0.2468 0.0120 -0.0051 -0.0405 895 SER A CA \n1411 C C . SER A 200 ? 0.2291 0.2975 0.2612 0.0101 -0.0072 -0.0370 895 SER A C \n1412 O O . SER A 200 ? 0.2442 0.3080 0.2744 0.0081 -0.0095 -0.0341 895 SER A O \n1413 C CB . SER A 200 ? 0.2529 0.3442 0.2920 0.0081 -0.0028 -0.0395 895 SER A CB \n1414 O OG . SER A 200 ? 0.2378 0.3267 0.2686 0.0064 -0.0014 -0.0389 895 SER A OG \n1415 N N . ASP A 201 ? 0.2241 0.2880 0.2520 0.0111 -0.0065 -0.0377 896 ASP A N \n1416 C CA . ASP A 201 ? 0.2189 0.2722 0.2408 0.0113 -0.0076 -0.0348 896 ASP A CA \n1417 C C . ASP A 201 ? 0.1804 0.2266 0.2042 0.0132 -0.0084 -0.0347 896 ASP A C \n1418 O O . ASP A 201 ? 0.2215 0.2591 0.2395 0.0128 -0.0093 -0.0319 896 ASP A O \n1419 C CB . ASP A 201 ? 0.2204 0.2742 0.2401 0.0130 -0.0070 -0.0356 896 ASP A CB \n1420 C CG . ASP A 201 ? 0.2372 0.2925 0.2496 0.0121 -0.0069 -0.0331 896 ASP A CG \n1421 O OD1 . ASP A 201 ? 0.2885 0.3474 0.2998 0.0141 -0.0073 -0.0339 896 ASP A OD1 \n1422 O OD2 . ASP A 201 ? 0.2700 0.3224 0.2773 0.0091 -0.0068 -0.0301 896 ASP A OD2 \n1423 N N . VAL A 202 ? 0.1947 0.2429 0.2249 0.0153 -0.0078 -0.0378 897 VAL A N \n1424 C CA . VAL A 202 ? 0.1895 0.2296 0.2202 0.0172 -0.0083 -0.0369 897 VAL A CA \n1425 C C . VAL A 202 ? 0.2098 0.2484 0.2384 0.0169 -0.0113 -0.0340 897 VAL A C \n1426 O O . VAL A 202 ? 0.2158 0.2454 0.2389 0.0172 -0.0124 -0.0315 897 VAL A O \n1427 C CB . VAL A 202 ? 0.2044 0.2440 0.2408 0.0197 -0.0070 -0.0406 897 VAL A CB \n1428 C CG1 . VAL A 202 ? 0.2201 0.2497 0.2551 0.0220 -0.0078 -0.0383 897 VAL A CG1 \n1429 C CG2 . VAL A 202 ? 0.2378 0.2770 0.2752 0.0183 -0.0050 -0.0435 897 VAL A CG2 \n1430 N N . TRP A 203 ? 0.2193 0.2680 0.2522 0.0159 -0.0125 -0.0344 898 TRP A N \n1431 C CA . TRP A 203 ? 0.2334 0.2841 0.2658 0.0141 -0.0162 -0.0319 898 TRP A CA \n1432 C C . TRP A 203 ? 0.2109 0.2518 0.2325 0.0098 -0.0175 -0.0292 898 TRP A C \n1433 O O . TRP A 203 ? 0.2228 0.2563 0.2387 0.0095 -0.0205 -0.0274 898 TRP A O \n1434 C CB . TRP A 203 ? 0.1898 0.2565 0.2303 0.0123 -0.0163 -0.0328 898 TRP A CB \n1435 C CG . TRP A 203 ? 0.1935 0.2668 0.2362 0.0092 -0.0208 -0.0306 898 TRP A CG \n1436 C CD1 . TRP A 203 ? 0.2190 0.2863 0.2538 0.0029 -0.0237 -0.0283 898 TRP A CD1 \n1437 C CD2 . TRP A 203 ? 0.2347 0.3227 0.2885 0.0121 -0.0230 -0.0310 898 TRP A CD2 \n1438 N NE1 . TRP A 203 ? 0.2417 0.3198 0.2821 0.0002 -0.0283 -0.0274 898 TRP A NE1 \n1439 C CE2 . TRP A 203 ? 0.2139 0.3065 0.2670 0.0063 -0.0280 -0.0287 898 TRP A CE2 \n1440 C CE3 . TRP A 203 ? 0.2006 0.2985 0.2647 0.0195 -0.0213 -0.0334 898 TRP A CE3 \n1441 C CZ2 . TRP A 203 ? 0.2180 0.3279 0.2823 0.0076 -0.0320 -0.0283 898 TRP A CZ2 \n1442 C CZ3 . TRP A 203 ? 0.2473 0.3611 0.3220 0.0223 -0.0246 -0.0327 898 TRP A CZ3 \n1443 C CH2 . TRP A 203 ? 0.2995 0.4209 0.3752 0.0163 -0.0301 -0.0300 898 TRP A CH2 \n1444 N N . SER A 204 ? 0.2237 0.2635 0.2412 0.0070 -0.0154 -0.0289 899 SER A N \n1445 C CA . SER A 204 ? 0.1885 0.2165 0.1945 0.0039 -0.0161 -0.0266 899 SER A CA \n1446 C C . SER A 204 ? 0.2572 0.2728 0.2563 0.0077 -0.0152 -0.0260 899 SER A C \n1447 O O . SER A 204 ? 0.2622 0.2664 0.2511 0.0063 -0.0165 -0.0246 899 SER A O \n1448 C CB . SER A 204 ? 0.2484 0.2763 0.2507 0.0021 -0.0138 -0.0258 899 SER A CB \n1449 O OG . SER A 204 ? 0.2687 0.3082 0.2764 -0.0020 -0.0136 -0.0260 899 SER A OG \n1450 N N . TYR A 205 ? 0.2149 0.2328 0.2193 0.0117 -0.0125 -0.0273 900 TYR A N \n1451 C CA . TYR A 205 ? 0.2475 0.2567 0.2479 0.0147 -0.0106 -0.0266 900 TYR A CA \n1452 C C . TYR A 205 ? 0.2435 0.2459 0.2391 0.0149 -0.0129 -0.0253 900 TYR A C \n1453 O O . TYR A 205 ? 0.2532 0.2447 0.2386 0.0156 -0.0123 -0.0238 900 TYR A O \n1454 C CB . TYR A 205 ? 0.2393 0.2540 0.2482 0.0169 -0.0077 -0.0285 900 TYR A CB \n1455 C CG . TYR A 205 ? 0.2232 0.2310 0.2296 0.0187 -0.0047 -0.0275 900 TYR A CG \n1456 C CD1 . TYR A 205 ? 0.2473 0.2499 0.2536 0.0193 -0.0045 -0.0267 900 TYR A CD1 \n1457 C CD2 . TYR A 205 ? 0.2347 0.2416 0.2389 0.0202 -0.0016 -0.0267 900 TYR A CD2 \n1458 C CE1 . TYR A 205 ? 0.2669 0.2628 0.2700 0.0200 -0.0008 -0.0251 900 TYR A CE1 \n1459 C CE2 . TYR A 205 ? 0.2597 0.2627 0.2627 0.0215 0.0024 -0.0256 900 TYR A CE2 \n1460 C CZ . TYR A 205 ? 0.2368 0.2340 0.2390 0.0206 0.0031 -0.0247 900 TYR A CZ \n1461 O OH . TYR A 205 ? 0.2818 0.2746 0.2818 0.0209 0.0079 -0.0230 900 TYR A OH \n1462 N N . GLY A 206 ? 0.2260 0.2350 0.2284 0.0153 -0.0155 -0.0258 901 GLY A N \n1463 C CA . GLY A 206 ? 0.2479 0.2524 0.2458 0.0161 -0.0193 -0.0240 901 GLY A CA \n1464 C C . GLY A 206 ? 0.2294 0.2283 0.2168 0.0123 -0.0230 -0.0230 901 GLY A C \n1465 O O . GLY A 206 ? 0.2707 0.2590 0.2471 0.0130 -0.0243 -0.0215 901 GLY A O \n1466 N N . VAL A 207 ? 0.2526 0.2573 0.2419 0.0076 -0.0245 -0.0238 902 VAL A N \n1467 C CA . VAL A 207 ? 0.2598 0.2570 0.2382 0.0021 -0.0280 -0.0234 902 VAL A CA \n1468 C C . VAL A 207 ? 0.2756 0.2552 0.2391 0.0032 -0.0248 -0.0231 902 VAL A C \n1469 O O . VAL A 207 ? 0.2847 0.2524 0.2349 0.0017 -0.0272 -0.0231 902 VAL A O \n1470 C CB . VAL A 207 ? 0.2462 0.2524 0.2296 -0.0046 -0.0294 -0.0238 902 VAL A CB \n1471 C CG1 . VAL A 207 ? 0.2859 0.2819 0.2567 -0.0119 -0.0335 -0.0238 902 VAL A CG1 \n1472 C CG2 . VAL A 207 ? 0.2431 0.2692 0.2420 -0.0047 -0.0317 -0.0243 902 VAL A CG2 \n1473 N N . THR A 208 ? 0.2573 0.2359 0.2229 0.0065 -0.0195 -0.0232 903 THR A N \n1474 C CA . THR A 208 ? 0.2635 0.2285 0.2178 0.0099 -0.0154 -0.0228 903 THR A CA \n1475 C C . THR A 208 ? 0.2642 0.2217 0.2117 0.0135 -0.0139 -0.0223 903 THR A C \n1476 O O . THR A 208 ? 0.3099 0.2533 0.2424 0.0141 -0.0132 -0.0224 903 THR A O \n1477 C CB . THR A 208 ? 0.2751 0.2460 0.2366 0.0136 -0.0109 -0.0227 903 THR A CB \n1478 O OG1 . THR A 208 ? 0.2588 0.2346 0.2234 0.0102 -0.0122 -0.0226 903 THR A OG1 \n1479 C CG2 . THR A 208 ? 0.2896 0.2492 0.2413 0.0187 -0.0065 -0.0222 903 THR A CG2 \n1480 N N . VAL A 209 ? 0.2553 0.2205 0.2119 0.0157 -0.0131 -0.0217 904 VAL A N \n1481 C CA . VAL A 209 ? 0.2738 0.2313 0.2230 0.0184 -0.0112 -0.0202 904 VAL A CA \n1482 C C . VAL A 209 ? 0.2968 0.2458 0.2328 0.0163 -0.0167 -0.0197 904 VAL A C \n1483 O O . VAL A 209 ? 0.3240 0.2604 0.2450 0.0179 -0.0149 -0.0191 904 VAL A O \n1484 C CB . VAL A 209 ? 0.3086 0.2733 0.2690 0.0203 -0.0094 -0.0192 904 VAL A CB \n1485 C CG1 . VAL A 209 ? 0.3323 0.2873 0.2831 0.0223 -0.0081 -0.0166 904 VAL A CG1 \n1486 C CG2 . VAL A 209 ? 0.3133 0.2852 0.2842 0.0214 -0.0038 -0.0203 904 VAL A CG2 \n1487 N N . TRP A 210 ? 0.2974 0.2543 0.2388 0.0128 -0.0233 -0.0201 905 TRP A N \n1488 C CA . TRP A 210 ? 0.3086 0.2610 0.2393 0.0096 -0.0303 -0.0201 905 TRP A CA \n1489 C C . TRP A 210 ? 0.3022 0.2395 0.2158 0.0061 -0.0303 -0.0221 905 TRP A C \n1490 O O . TRP A 210 ? 0.3405 0.2657 0.2374 0.0059 -0.0325 -0.0223 905 TRP A O \n1491 C CB . TRP A 210 ? 0.3043 0.2726 0.2477 0.0060 -0.0369 -0.0205 905 TRP A CB \n1492 C CG . TRP A 210 ? 0.3025 0.2709 0.2382 0.0024 -0.0454 -0.0204 905 TRP A CG \n1493 C CD1 . TRP A 210 ? 0.3178 0.2900 0.2530 0.0060 -0.0505 -0.0182 905 TRP A CD1 \n1494 C CD2 . TRP A 210 ? 0.3226 0.2864 0.2488 -0.0057 -0.0504 -0.0226 905 TRP A CD2 \n1495 N NE1 . TRP A 210 ? 0.3624 0.3358 0.2897 0.0008 -0.0592 -0.0190 905 TRP A NE1 \n1496 C CE2 . TRP A 210 ? 0.3674 0.3352 0.2889 -0.0072 -0.0592 -0.0221 905 TRP A CE2 \n1497 C CE3 . TRP A 210 ? 0.3575 0.3130 0.2777 -0.0119 -0.0486 -0.0248 905 TRP A CE3 \n1498 C CZ2 . TRP A 210 ? 0.3908 0.3561 0.3028 -0.0161 -0.0664 -0.0244 905 TRP A CZ2 \n1499 C CZ3 . TRP A 210 ? 0.3848 0.3346 0.2944 -0.0209 -0.0551 -0.0270 905 TRP A CZ3 \n1500 C CH2 . TRP A 210 ? 0.3900 0.3456 0.2962 -0.0235 -0.0641 -0.0272 905 TRP A CH2 \n1501 N N . GLU A 211 ? 0.3044 0.2404 0.2201 0.0041 -0.0276 -0.0234 906 GLU A N \n1502 C CA . GLU A 211 ? 0.3330 0.2510 0.2311 0.0019 -0.0268 -0.0253 906 GLU A CA \n1503 C C . GLU A 211 ? 0.3760 0.2797 0.2601 0.0084 -0.0208 -0.0254 906 GLU A C \n1504 O O . GLU A 211 ? 0.3866 0.2736 0.2512 0.0072 -0.0220 -0.0273 906 GLU A O \n1505 C CB . GLU A 211 ? 0.3487 0.2661 0.2510 0.0007 -0.0238 -0.0256 906 GLU A CB \n1506 C CG . GLU A 211 ? 0.3525 0.2796 0.2633 -0.0075 -0.0286 -0.0257 906 GLU A CG \n1507 C CD . GLU A 211 ? 0.3858 0.3088 0.2970 -0.0079 -0.0247 -0.0250 906 GLU A CD \n1508 O OE1 . GLU A 211 ? 0.3873 0.2930 0.2840 -0.0119 -0.0251 -0.0259 906 GLU A OE1 \n1509 O OE2 . GLU A 211 ? 0.3398 0.2746 0.2637 -0.0035 -0.0212 -0.0237 906 GLU A OE2 \n1510 N N . LEU A 212 ? 0.3437 0.2541 0.2371 0.0147 -0.0143 -0.0236 907 LEU A N \n1511 C CA . LEU A 212 ? 0.3685 0.2691 0.2513 0.0209 -0.0072 -0.0233 907 LEU A CA \n1512 C C . LEU A 212 ? 0.3531 0.2467 0.2229 0.0209 -0.0090 -0.0225 907 LEU A C \n1513 O O . LEU A 212 ? 0.4034 0.2817 0.2541 0.0229 -0.0065 -0.0238 907 LEU A O \n1514 C CB . LEU A 212 ? 0.3556 0.2685 0.2539 0.0258 -0.0002 -0.0215 907 LEU A CB \n1515 C CG . LEU A 212 ? 0.3626 0.2839 0.2732 0.0270 0.0015 -0.0220 907 LEU A CG \n1516 C CD1 . LEU A 212 ? 0.3796 0.3137 0.3041 0.0314 0.0079 -0.0207 907 LEU A CD1 \n1517 C CD2 . LEU A 212 ? 0.3906 0.2972 0.2873 0.0293 0.0029 -0.0234 907 LEU A CD2 \n1518 N N . MET A 213 ? 0.3648 0.2687 0.2438 0.0192 -0.0135 -0.0203 908 MET A N \n1519 C CA . MET A 213 ? 0.3634 0.2615 0.2307 0.0203 -0.0154 -0.0182 908 MET A CA \n1520 C C . MET A 213 ? 0.3806 0.2685 0.2297 0.0163 -0.0234 -0.0202 908 MET A C \n1521 O O . MET A 213 ? 0.4214 0.3002 0.2540 0.0178 -0.0246 -0.0189 908 MET A O \n1522 C CB . MET A 213 ? 0.3858 0.2965 0.2678 0.0209 -0.0185 -0.0150 908 MET A CB \n1523 C CG . MET A 213 ? 0.3918 0.3105 0.2896 0.0236 -0.0110 -0.0136 908 MET A CG \n1524 S SD . MET A 213 ? 0.4543 0.3637 0.3422 0.0274 -0.0001 -0.0113 908 MET A SD \n1525 C CE . MET A 213 ? 0.4794 0.4031 0.3910 0.0275 0.0059 -0.0108 908 MET A CE \n1526 N N . THR A 214 ? 0.4146 0.3041 0.2659 0.0106 -0.0290 -0.0231 909 THR A N \n1527 C CA . THR A 214 ? 0.4325 0.3120 0.2667 0.0046 -0.0370 -0.0260 909 THR A CA \n1528 C C . THR A 214 ? 0.4825 0.3415 0.2977 0.0039 -0.0330 -0.0301 909 THR A C \n1529 O O . THR A 214 ? 0.5049 0.3524 0.3046 -0.0025 -0.0392 -0.0337 909 THR A O \n1530 C CB . THR A 214 ? 0.4412 0.3346 0.2884 -0.0033 -0.0462 -0.0270 909 THR A CB \n1531 O OG1 . THR A 214 ? 0.4075 0.3040 0.2659 -0.0056 -0.0424 -0.0281 909 THR A OG1 \n1532 C CG2 . THR A 214 ? 0.4139 0.3274 0.2787 -0.0011 -0.0507 -0.0234 909 THR A CG2 \n1533 N N . PHE A 215 ? 0.4594 0.3137 0.2758 0.0106 -0.0228 -0.0297 910 PHE A N \n1534 C CA . PHE A 215 ? 0.4637 0.2984 0.2636 0.0128 -0.0175 -0.0331 910 PHE A CA \n1535 C C . PHE A 215 ? 0.4789 0.3072 0.2778 0.0056 -0.0222 -0.0359 910 PHE A C \n1536 O O . PHE A 215 ? 0.5084 0.3150 0.2865 0.0032 -0.0229 -0.0399 910 PHE A O \n1537 C CB . PHE A 215 ? 0.5022 0.3176 0.2748 0.0150 -0.0161 -0.0356 910 PHE A CB \n1538 C CG . PHE A 215 ? 0.5016 0.3221 0.2739 0.0216 -0.0099 -0.0321 910 PHE A CG \n1539 C CD1 . PHE A 215 ? 0.5055 0.3269 0.2818 0.0299 0.0019 -0.0308 910 PHE A CD1 \n1540 C CD2 . PHE A 215 ? 0.5253 0.3512 0.2949 0.0196 -0.0157 -0.0295 910 PHE A CD2 \n1541 C CE1 . PHE A 215 ? 0.5390 0.3658 0.3159 0.0345 0.0085 -0.0272 910 PHE A CE1 \n1542 C CE2 . PHE A 215 ? 0.5718 0.4002 0.3399 0.0251 -0.0092 -0.0253 910 PHE A CE2 \n1543 C CZ . PHE A 215 ? 0.5539 0.3826 0.3257 0.0318 0.0033 -0.0243 910 PHE A CZ \n1544 N N . GLY A 216 ? 0.4535 0.2997 0.2740 0.0017 -0.0253 -0.0338 911 GLY A N \n1545 C CA . GLY A 216 ? 0.4619 0.3039 0.2840 -0.0050 -0.0278 -0.0351 911 GLY A CA \n1546 C C . GLY A 216 ? 0.4519 0.2971 0.2732 -0.0172 -0.0378 -0.0368 911 GLY A C \n1547 O O . GLY A 216 ? 0.4728 0.3062 0.2866 -0.0248 -0.0398 -0.0389 911 GLY A O \n1548 N N . SER A 217 ? 0.4229 0.2849 0.2532 -0.0194 -0.0441 -0.0356 912 SER A N \n1549 C CA . SER A 217 ? 0.4525 0.3251 0.2882 -0.0308 -0.0539 -0.0367 912 SER A CA \n1550 C C . SER A 217 ? 0.4401 0.3283 0.2961 -0.0355 -0.0532 -0.0349 912 SER A C \n1551 O O . SER A 217 ? 0.4310 0.3280 0.3007 -0.0288 -0.0468 -0.0323 912 SER A O \n1552 C CB . SER A 217 ? 0.4803 0.3698 0.3225 -0.0296 -0.0609 -0.0351 912 SER A CB \n1553 O OG . SER A 217 ? 0.5088 0.3823 0.3285 -0.0270 -0.0626 -0.0367 912 SER A OG \n1554 N N . LYS A 218 ? 0.4873 0.3792 0.3446 -0.0478 -0.0597 -0.0365 913 LYS A N \n1555 C CA . LYS A 218 ? 0.4575 0.3657 0.3334 -0.0537 -0.0589 -0.0346 913 LYS A CA \n1556 C C . LYS A 218 ? 0.4357 0.3752 0.3348 -0.0527 -0.0632 -0.0325 913 LYS A C \n1557 O O . LYS A 218 ? 0.4553 0.4039 0.3546 -0.0561 -0.0715 -0.0335 913 LYS A O \n1558 C CB . LYS A 218 ? 0.5070 0.4054 0.3740 -0.0688 -0.0632 -0.0370 913 LYS A CB \n1559 C CG . LYS A 218 ? 0.5694 0.4331 0.4116 -0.0693 -0.0587 -0.0393 913 LYS A CG \n1560 C CD . LYS A 218 ? 0.7038 0.5522 0.5310 -0.0851 -0.0649 -0.0431 913 LYS A CD \n1561 C CE . LYS A 218 ? 0.7630 0.6178 0.6005 -0.0969 -0.0641 -0.0410 913 LYS A CE \n1562 N NZ . LYS A 218 ? 0.9052 0.7373 0.7327 -0.0924 -0.0552 -0.0388 913 LYS A NZ \n1563 N N . PRO A 219 ? 0.4210 0.3767 0.3387 -0.0472 -0.0579 -0.0298 914 PRO A N \n1564 C CA . PRO A 219 ? 0.3991 0.3824 0.3380 -0.0442 -0.0609 -0.0282 914 PRO A CA \n1565 C C . PRO A 219 ? 0.3976 0.4003 0.3480 -0.0556 -0.0675 -0.0288 914 PRO A C \n1566 O O . PRO A 219 ? 0.4291 0.4296 0.3793 -0.0654 -0.0658 -0.0291 914 PRO A O \n1567 C CB . PRO A 219 ? 0.3843 0.3757 0.3365 -0.0370 -0.0528 -0.0263 914 PRO A CB \n1568 C CG . PRO A 219 ? 0.3795 0.3541 0.3217 -0.0402 -0.0473 -0.0264 914 PRO A CG \n1569 C CD . PRO A 219 ? 0.4219 0.3705 0.3406 -0.0438 -0.0495 -0.0284 914 PRO A CD \n1570 N N . TYR A 220 ? 0.4012 0.4228 0.3614 -0.0541 -0.0749 -0.0285 915 TYR A N \n1571 C CA . TYR A 220 ? 0.4246 0.4710 0.3995 -0.0638 -0.0820 -0.0289 915 TYR A CA \n1572 C C . TYR A 220 ? 0.4784 0.5123 0.4398 -0.0796 -0.0862 -0.0316 915 TYR A C \n1573 O O . TYR A 220 ? 0.5166 0.5627 0.4881 -0.0911 -0.0860 -0.0317 915 TYR A O \n1574 C CB . TYR A 220 ? 0.3860 0.4563 0.3840 -0.0639 -0.0767 -0.0273 915 TYR A CB \n1575 C CG . TYR A 220 ? 0.3802 0.4563 0.3882 -0.0496 -0.0702 -0.0255 915 TYR A CG \n1576 C CD1 . TYR A 220 ? 0.3701 0.4632 0.3904 -0.0394 -0.0736 -0.0244 915 TYR A CD1 \n1577 C CD2 . TYR A 220 ? 0.3531 0.4172 0.3578 -0.0463 -0.0610 -0.0251 915 TYR A CD2 \n1578 C CE1 . TYR A 220 ? 0.3642 0.4591 0.3921 -0.0271 -0.0673 -0.0234 915 TYR A CE1 \n1579 C CE2 . TYR A 220 ? 0.3656 0.4343 0.3787 -0.0347 -0.0555 -0.0243 915 TYR A CE2 \n1580 C CZ . TYR A 220 ? 0.3397 0.4227 0.3639 -0.0257 -0.0584 -0.0238 915 TYR A CZ \n1581 O OH . TYR A 220 ? 0.3509 0.4349 0.3815 -0.0155 -0.0527 -0.0236 915 TYR A OH \n1582 N N . ASP A 221 ? 0.5202 0.5285 0.4578 -0.0805 -0.0893 -0.0340 916 ASP A N \n1583 C CA . ASP A 221 ? 0.5925 0.5808 0.5118 -0.0949 -0.0925 -0.0375 916 ASP A CA \n1584 C C . ASP A 221 ? 0.6310 0.6422 0.5612 -0.1090 -0.1030 -0.0391 916 ASP A C \n1585 O O . ASP A 221 ? 0.6627 0.6943 0.6015 -0.1057 -0.1114 -0.0388 916 ASP A O \n1586 C CB . ASP A 221 ? 0.6359 0.5935 0.5267 -0.0909 -0.0939 -0.0404 916 ASP A CB \n1587 C CG . ASP A 221 ? 0.7068 0.6357 0.5743 -0.1039 -0.0951 -0.0447 916 ASP A CG \n1588 O OD1 . ASP A 221 ? 0.8353 0.7441 0.6799 -0.1043 -0.0994 -0.0485 916 ASP A OD1 \n1589 O OD2 . ASP A 221 ? 0.7589 0.6833 0.6289 -0.1135 -0.0914 -0.0445 916 ASP A OD2 \n1590 N N . GLY A 222 ? 0.6709 0.6797 0.6015 -0.1246 -0.1023 -0.0403 917 GLY A N \n1591 C CA . GLY A 222 ? 0.7057 0.7376 0.6481 -0.1411 -0.1115 -0.0419 917 GLY A CA \n1592 C C . GLY A 222 ? 0.6821 0.7542 0.6572 -0.1419 -0.1098 -0.0385 917 GLY A C \n1593 O O . GLY A 222 ? 0.7036 0.7989 0.6924 -0.1565 -0.1157 -0.0394 917 GLY A O \n1594 N N . ILE A 223 ? 0.6447 0.7257 0.6323 -0.1267 -0.1015 -0.0350 918 ILE A N \n1595 C CA . ILE A 223 ? 0.5934 0.7115 0.6106 -0.1245 -0.0986 -0.0322 918 ILE A CA \n1596 C C . ILE A 223 ? 0.5752 0.6890 0.5955 -0.1303 -0.0875 -0.0302 918 ILE A C \n1597 O O . ILE A 223 ? 0.5549 0.6443 0.5622 -0.1225 -0.0794 -0.0291 918 ILE A O \n1598 C CB . ILE A 223 ? 0.6002 0.7312 0.6289 -0.1040 -0.0967 -0.0300 918 ILE A CB \n1599 C CG1 . ILE A 223 ? 0.6082 0.7400 0.6306 -0.0971 -0.1073 -0.0309 918 ILE A CG1 \n1600 C CG2 . ILE A 223 ? 0.5338 0.7022 0.5920 -0.1009 -0.0933 -0.0279 918 ILE A CG2 \n1601 C CD1 . ILE A 223 ? 0.6343 0.7671 0.6600 -0.0772 -0.1048 -0.0284 918 ILE A CD1 \n1602 N N . PRO A 224 ? 0.5366 0.6748 0.5737 -0.1443 -0.0872 -0.0294 919 PRO A N \n1603 C CA . PRO A 224 ? 0.5199 0.6530 0.5577 -0.1506 -0.0763 -0.0268 919 PRO A CA \n1604 C C . PRO A 224 ? 0.4534 0.5940 0.5006 -0.1340 -0.0669 -0.0243 919 PRO A C \n1605 O O . PRO A 224 ? 0.4310 0.5951 0.4948 -0.1212 -0.0683 -0.0243 919 PRO A O \n1606 C CB . PRO A 224 ? 0.5343 0.7002 0.5929 -0.1677 -0.0781 -0.0263 919 PRO A CB \n1607 C CG . PRO A 224 ? 0.5519 0.7465 0.6257 -0.1668 -0.0900 -0.0285 919 PRO A CG \n1608 C CD . PRO A 224 ? 0.5717 0.7399 0.6246 -0.1571 -0.0970 -0.0309 919 PRO A CD \n1609 N N . ALA A 225 ? 0.4447 0.5643 0.4799 -0.1344 -0.0577 -0.0222 920 ALA A N \n1610 C CA . ALA A 225 ? 0.4270 0.5499 0.4673 -0.1203 -0.0488 -0.0202 920 ALA A CA \n1611 C C . ALA A 225 ? 0.4015 0.5634 0.4682 -0.1187 -0.0452 -0.0193 920 ALA A C \n1612 O O . ALA A 225 ? 0.3555 0.5281 0.4313 -0.1039 -0.0416 -0.0195 920 ALA A O \n1613 C CB . ALA A 225 ? 0.4350 0.5301 0.4571 -0.1232 -0.0410 -0.0177 920 ALA A CB \n1614 N N . SER A 226 ? 0.4138 0.5969 0.4926 -0.1343 -0.0458 -0.0185 921 SER A N \n1615 C CA . SER A 226 ? 0.4109 0.6342 0.5162 -0.1340 -0.0415 -0.0176 921 SER A CA \n1616 C C . SER A 226 ? 0.3744 0.6267 0.5001 -0.1208 -0.0475 -0.0196 921 SER A C \n1617 O O . SER A 226 ? 0.3791 0.6601 0.5245 -0.1132 -0.0424 -0.0194 921 SER A O \n1618 C CB . SER A 226 ? 0.4263 0.6667 0.5404 -0.1556 -0.0411 -0.0161 921 SER A CB \n1619 O OG . SER A 226 ? 0.4564 0.6995 0.5711 -0.1663 -0.0527 -0.0184 921 SER A OG \n1620 N N . GLU A 227 ? 0.3717 0.6146 0.4908 -0.1172 -0.0578 -0.0215 922 GLU A N \n1621 C CA . GLU A 227 ? 0.3776 0.6435 0.5125 -0.1038 -0.0646 -0.0226 922 GLU A CA \n1622 C C . GLU A 227 ? 0.3176 0.5670 0.4450 -0.0836 -0.0623 -0.0229 922 GLU A C \n1623 O O . GLU A 227 ? 0.3414 0.6060 0.4800 -0.0705 -0.0664 -0.0232 922 GLU A O \n1624 C CB . GLU A 227 ? 0.3764 0.6429 0.5076 -0.1112 -0.0780 -0.0240 922 GLU A CB \n1625 C CG . GLU A 227 ? 0.5004 0.7851 0.6403 -0.1329 -0.0822 -0.0243 922 GLU A CG \n1626 C CD . GLU A 227 ? 0.6230 0.9574 0.7949 -0.1330 -0.0856 -0.0239 922 GLU A CD \n1627 O OE1 . GLU A 227 ? 0.6791 1.0308 0.8582 -0.1456 -0.0960 -0.0250 922 GLU A OE1 \n1628 O OE2 . GLU A 227 ? 0.6212 0.9782 0.8111 -0.1205 -0.0783 -0.0227 922 GLU A OE2 \n1629 N N . ILE A 228 ? 0.3219 0.5408 0.4306 -0.0810 -0.0556 -0.0227 923 ILE A N \n1630 C CA . ILE A 228 ? 0.3163 0.5165 0.4158 -0.0646 -0.0543 -0.0233 923 ILE A CA \n1631 C C . ILE A 228 ? 0.2925 0.5114 0.4079 -0.0501 -0.0490 -0.0237 923 ILE A C \n1632 O O . ILE A 228 ? 0.2780 0.4962 0.3954 -0.0370 -0.0522 -0.0242 923 ILE A O \n1633 C CB . ILE A 228 ? 0.2991 0.4642 0.3758 -0.0656 -0.0492 -0.0230 923 ILE A CB \n1634 C CG1 . ILE A 228 ? 0.3551 0.4968 0.4129 -0.0759 -0.0553 -0.0233 923 ILE A CG1 \n1635 C CG2 . ILE A 228 ? 0.3521 0.5028 0.4229 -0.0497 -0.0460 -0.0236 923 ILE A CG2 \n1636 C CD1 . ILE A 228 ? 0.3583 0.4933 0.4096 -0.0704 -0.0642 -0.0245 923 ILE A CD1 \n1637 N N . SER A 229 ? 0.3058 0.5401 0.4313 -0.0525 -0.0407 -0.0236 924 SER A N \n1638 C CA . SER A 229 ? 0.2866 0.5375 0.4257 -0.0387 -0.0350 -0.0250 924 SER A CA \n1639 C C . SER A 229 ? 0.2661 0.5437 0.4242 -0.0301 -0.0411 -0.0253 924 SER A C \n1640 O O . SER A 229 ? 0.2578 0.5344 0.4191 -0.0146 -0.0406 -0.0264 924 SER A O \n1641 C CB . SER A 229 ? 0.2655 0.5306 0.4113 -0.0434 -0.0247 -0.0250 924 SER A CB \n1642 O OG . SER A 229 ? 0.3074 0.6014 0.4693 -0.0548 -0.0252 -0.0237 924 SER A OG \n1643 N N . SER A 230 ? 0.3039 0.6049 0.4746 -0.0400 -0.0471 -0.0243 925 SER A N \n1644 C CA . SER A 230 ? 0.2939 0.6234 0.4839 -0.0312 -0.0541 -0.0241 925 SER A CA \n1645 C C . SER A 230 ? 0.2900 0.6020 0.4694 -0.0211 -0.0635 -0.0235 925 SER A C \n1646 O O . SER A 230 ? 0.3225 0.6452 0.5114 -0.0056 -0.0660 -0.0232 925 SER A O \n1647 C CB . SER A 230 ? 0.2845 0.6465 0.4918 -0.0455 -0.0591 -0.0232 925 SER A CB \n1648 O OG . SER A 230 ? 0.4106 0.7580 0.6046 -0.0592 -0.0686 -0.0227 925 SER A OG \n1649 N N . ILE A 231 ? 0.3084 0.5925 0.4668 -0.0296 -0.0682 -0.0231 926 ILE A N \n1650 C CA . ILE A 231 ? 0.3214 0.5840 0.4649 -0.0217 -0.0757 -0.0223 926 ILE A CA \n1651 C C . ILE A 231 ? 0.3138 0.5586 0.4513 -0.0053 -0.0697 -0.0224 926 ILE A C \n1652 O O . ILE A 231 ? 0.3119 0.5564 0.4506 0.0077 -0.0741 -0.0211 926 ILE A O \n1653 C CB . ILE A 231 ? 0.3555 0.5895 0.4757 -0.0347 -0.0791 -0.0226 926 ILE A CB \n1654 C CG1 . ILE A 231 ? 0.4315 0.6810 0.5554 -0.0480 -0.0896 -0.0228 926 ILE A CG1 \n1655 C CG2 . ILE A 231 ? 0.4528 0.6544 0.5519 -0.0257 -0.0802 -0.0221 926 ILE A CG2 \n1656 C CD1 . ILE A 231 ? 0.5074 0.7284 0.6078 -0.0615 -0.0928 -0.0241 926 ILE A CD1 \n1657 N N . LEU A 232 ? 0.2852 0.5154 0.4161 -0.0063 -0.0598 -0.0239 927 LEU A N \n1658 C CA . LEU A 232 ? 0.2621 0.4753 0.3872 0.0067 -0.0539 -0.0248 927 LEU A CA \n1659 C C . LEU A 232 ? 0.2835 0.5171 0.4260 0.0204 -0.0514 -0.0257 927 LEU A C \n1660 O O . LEU A 232 ? 0.2690 0.4910 0.4081 0.0335 -0.0517 -0.0255 927 LEU A O \n1661 C CB . LEU A 232 ? 0.2617 0.4584 0.3768 0.0017 -0.0449 -0.0264 927 LEU A CB \n1662 C CG . LEU A 232 ? 0.2661 0.4380 0.3619 -0.0086 -0.0460 -0.0256 927 LEU A CG \n1663 C CD1 . LEU A 232 ? 0.2573 0.4186 0.3463 -0.0126 -0.0377 -0.0265 927 LEU A CD1 \n1664 C CD2 . LEU A 232 ? 0.2503 0.3982 0.3311 -0.0028 -0.0499 -0.0247 927 LEU A CD2 \n1665 N N . GLU A 233 ? 0.2776 0.5403 0.4380 0.0176 -0.0483 -0.0266 928 GLU A N \n1666 C CA . GLU A 233 ? 0.3215 0.6069 0.4999 0.0313 -0.0454 -0.0277 928 GLU A CA \n1667 C C . GLU A 233 ? 0.2979 0.5940 0.4841 0.0421 -0.0551 -0.0252 928 GLU A C \n1668 O O . GLU A 233 ? 0.3351 0.6347 0.5280 0.0584 -0.0535 -0.0257 928 GLU A O \n1669 C CB . GLU A 233 ? 0.2957 0.6137 0.4926 0.0250 -0.0397 -0.0288 928 GLU A CB \n1670 C CG . GLU A 233 ? 0.3432 0.6515 0.5327 0.0200 -0.0283 -0.0313 928 GLU A CG \n1671 C CD . GLU A 233 ? 0.4284 0.7636 0.6304 0.0082 -0.0227 -0.0310 928 GLU A CD \n1672 O OE1 . GLU A 233 ? 0.4995 0.8275 0.6941 0.0036 -0.0137 -0.0323 928 GLU A OE1 \n1673 O OE2 . GLU A 233 ? 0.4177 0.7816 0.6367 0.0029 -0.0273 -0.0293 928 GLU A OE2 \n1674 N N . LYS A 234 ? 0.3305 0.6306 0.5143 0.0335 -0.0653 -0.0227 929 LYS A N \n1675 C CA . LYS A 234 ? 0.3666 0.6757 0.5548 0.0431 -0.0762 -0.0197 929 LYS A CA \n1676 C C . LYS A 234 ? 0.3692 0.6443 0.5370 0.0528 -0.0788 -0.0178 929 LYS A C \n1677 O O . LYS A 234 ? 0.3885 0.6658 0.5562 0.0631 -0.0870 -0.0146 929 LYS A O \n1678 C CB . LYS A 234 ? 0.3816 0.7077 0.5732 0.0293 -0.0871 -0.0182 929 LYS A CB \n1679 C CG . LYS A 234 ? 0.5087 0.8797 0.7277 0.0309 -0.0918 -0.0176 929 LYS A CG \n1680 C CD . LYS A 234 ? 0.5577 0.9508 0.7879 0.0112 -0.0898 -0.0191 929 LYS A CD \n1681 C CE . LYS A 234 ? 0.5732 0.9658 0.7956 -0.0050 -0.1017 -0.0184 929 LYS A CE \n1682 N NZ . LYS A 234 ? 0.5458 0.9755 0.7892 -0.0208 -0.1036 -0.0191 929 LYS A NZ \n1683 N N . GLY A 235 ? 0.3307 0.5752 0.4810 0.0492 -0.0718 -0.0193 930 GLY A N \n1684 C CA . GLY A 235 ? 0.3519 0.5641 0.4833 0.0567 -0.0722 -0.0176 930 GLY A CA \n1685 C C . GLY A 235 ? 0.3373 0.5296 0.4493 0.0472 -0.0781 -0.0157 930 GLY A C \n1686 O O . GLY A 235 ? 0.3694 0.5361 0.4650 0.0523 -0.0784 -0.0137 930 GLY A O \n1687 N N . GLU A 236 ? 0.3404 0.5431 0.4531 0.0329 -0.0821 -0.0165 931 GLU A N \n1688 C CA . GLU A 236 ? 0.3094 0.4924 0.4021 0.0235 -0.0875 -0.0156 931 GLU A CA \n1689 C C . GLU A 236 ? 0.2978 0.4533 0.3752 0.0187 -0.0787 -0.0173 931 GLU A C \n1690 O O . GLU A 236 ? 0.2761 0.4346 0.3599 0.0156 -0.0706 -0.0196 931 GLU A O \n1691 C CB . GLU A 236 ? 0.2821 0.4823 0.3790 0.0088 -0.0944 -0.0167 931 GLU A CB \n1692 C CG . GLU A 236 ? 0.3230 0.5579 0.4394 0.0113 -0.1038 -0.0154 931 GLU A CG \n1693 C CD . GLU A 236 ? 0.4761 0.7286 0.5977 -0.0062 -0.1099 -0.0171 931 GLU A CD \n1694 O OE1 . GLU A 236 ? 0.5193 0.8070 0.6640 -0.0080 -0.1128 -0.0171 931 GLU A OE1 \n1695 O OE2 . GLU A 236 ? 0.5037 0.7347 0.6063 -0.0184 -0.1116 -0.0185 931 GLU A OE2 \n1696 N N . ARG A 237 ? 0.2981 0.4280 0.3551 0.0186 -0.0802 -0.0160 932 ARG A N \n1697 C CA . ARG A 237 ? 0.2962 0.4012 0.3387 0.0149 -0.0725 -0.0173 932 ARG A CA \n1698 C C . ARG A 237 ? 0.3074 0.3945 0.3297 0.0075 -0.0767 -0.0171 932 ARG A C \n1699 O O . ARG A 237 ? 0.3480 0.4396 0.3655 0.0059 -0.0859 -0.0159 932 ARG A O \n1700 C CB . ARG A 237 ? 0.2838 0.3729 0.3221 0.0257 -0.0664 -0.0162 932 ARG A CB \n1701 C CG . ARG A 237 ? 0.3021 0.4031 0.3569 0.0337 -0.0610 -0.0176 932 ARG A CG \n1702 C CD . ARG A 237 ? 0.2755 0.3812 0.3364 0.0274 -0.0536 -0.0210 932 ARG A CD \n1703 N NE . ARG A 237 ? 0.3057 0.4210 0.3794 0.0350 -0.0481 -0.0232 932 ARG A NE \n1704 C CZ . ARG A 237 ? 0.3223 0.4619 0.4126 0.0380 -0.0486 -0.0241 932 ARG A CZ \n1705 N NH1 . ARG A 237 ? 0.3364 0.4807 0.4352 0.0457 -0.0425 -0.0268 932 ARG A NH1 \n1706 N NH2 . ARG A 237 ? 0.2953 0.4550 0.3940 0.0332 -0.0548 -0.0229 932 ARG A NH2 \n1707 N N . LEU A 238 ? 0.2823 0.3493 0.2922 0.0038 -0.0701 -0.0183 933 LEU A N \n1708 C CA . LEU A 238 ? 0.2911 0.3371 0.2794 -0.0009 -0.0720 -0.0185 933 LEU A CA \n1709 C C . LEU A 238 ? 0.3338 0.3694 0.3106 0.0073 -0.0755 -0.0155 933 LEU A C \n1710 O O . LEU A 238 ? 0.3526 0.3866 0.3340 0.0167 -0.0719 -0.0132 933 LEU A O \n1711 C CB . LEU A 238 ? 0.3072 0.3352 0.2867 -0.0026 -0.0630 -0.0199 933 LEU A CB \n1712 C CG . LEU A 238 ? 0.3288 0.3616 0.3138 -0.0112 -0.0599 -0.0221 933 LEU A CG \n1713 C CD1 . LEU A 238 ? 0.3362 0.3548 0.3160 -0.0092 -0.0509 -0.0226 933 LEU A CD1 \n1714 C CD2 . LEU A 238 ? 0.3460 0.3746 0.3208 -0.0223 -0.0659 -0.0236 933 LEU A CD2 \n1715 N N . PRO A 239 ? 0.3423 0.3690 0.3022 0.0035 -0.0822 -0.0154 934 PRO A N \n1716 C CA . PRO A 239 ? 0.3604 0.3785 0.3076 0.0109 -0.0865 -0.0118 934 PRO A CA \n1717 C C . PRO A 239 ? 0.3888 0.3829 0.3205 0.0155 -0.0778 -0.0103 934 PRO A C \n1718 O O . PRO A 239 ? 0.3863 0.3699 0.3141 0.0120 -0.0701 -0.0127 934 PRO A O \n1719 C CB . PRO A 239 ? 0.3938 0.4106 0.3267 0.0033 -0.0965 -0.0134 934 PRO A CB \n1720 C CG . PRO A 239 ? 0.4057 0.4152 0.3343 -0.0078 -0.0931 -0.0180 934 PRO A CG \n1721 C CD . PRO A 239 ? 0.3704 0.3928 0.3203 -0.0083 -0.0862 -0.0187 934 PRO A CD \n1722 N N . GLN A 240 ? 0.3605 0.3469 0.2836 0.0236 -0.0790 -0.0059 935 GLN A N \n1723 C CA . GLN A 240 ? 0.3463 0.3112 0.2543 0.0272 -0.0705 -0.0037 935 GLN A CA \n1724 C C . GLN A 240 ? 0.3755 0.3241 0.2616 0.0215 -0.0693 -0.0061 935 GLN A C \n1725 O O . GLN A 240 ? 0.4252 0.3716 0.2973 0.0190 -0.0776 -0.0063 935 GLN A O \n1726 C CB . GLN A 240 ? 0.3808 0.3393 0.2807 0.0359 -0.0733 0.0022 935 GLN A CB \n1727 C CG . GLN A 240 ? 0.4071 0.3441 0.2921 0.0390 -0.0637 0.0055 935 GLN A CG \n1728 C CD . GLN A 240 ? 0.4589 0.3885 0.3369 0.0477 -0.0659 0.0124 935 GLN A CD \n1729 O OE1 . GLN A 240 ? 0.4988 0.4397 0.3843 0.0529 -0.0745 0.0146 935 GLN A OE1 \n1730 N NE2 . GLN A 240 ? 0.4721 0.3827 0.3356 0.0494 -0.0577 0.0161 935 GLN A NE2 \n1731 N N . PRO A 241 ? 0.3760 0.3139 0.2592 0.0199 -0.0591 -0.0081 936 PRO A N \n1732 C CA . PRO A 241 ? 0.4166 0.3372 0.2777 0.0166 -0.0566 -0.0104 936 PRO A CA \n1733 C C . PRO A 241 ? 0.4573 0.3635 0.2966 0.0210 -0.0564 -0.0067 936 PRO A C \n1734 O O . PRO A 241 ? 0.4406 0.3441 0.2820 0.0267 -0.0515 -0.0021 936 PRO A O \n1735 C CB . PRO A 241 ? 0.4179 0.3336 0.2844 0.0171 -0.0450 -0.0120 936 PRO A CB \n1736 C CG . PRO A 241 ? 0.3868 0.3196 0.2782 0.0165 -0.0448 -0.0127 936 PRO A CG \n1737 C CD . PRO A 241 ? 0.3772 0.3205 0.2776 0.0205 -0.0507 -0.0093 936 PRO A CD \n1738 N N . PRO A 242 ? 0.4542 0.3496 0.2712 0.0178 -0.0615 -0.0089 937 PRO A N \n1739 C CA . PRO A 242 ? 0.5155 0.3968 0.3084 0.0217 -0.0620 -0.0054 937 PRO A CA \n1740 C C . PRO A 242 ? 0.5063 0.3760 0.2936 0.0271 -0.0490 -0.0016 937 PRO A C \n1741 O O . PRO A 242 ? 0.5317 0.3956 0.3092 0.0318 -0.0490 0.0042 937 PRO A O \n1742 C CB . PRO A 242 ? 0.5326 0.4007 0.3021 0.0161 -0.0652 -0.0109 937 PRO A CB \n1743 C CG . PRO A 242 ? 0.5494 0.4301 0.3326 0.0084 -0.0733 -0.0156 937 PRO A CG \n1744 C CD . PRO A 242 ? 0.4922 0.3877 0.3044 0.0095 -0.0678 -0.0147 937 PRO A CD \n1745 N N . ILE A 243 ? 0.4808 0.3480 0.2746 0.0263 -0.0382 -0.0042 938 ILE A N \n1746 C CA . ILE A 243 ? 0.4647 0.3241 0.2554 0.0302 -0.0253 -0.0010 938 ILE A CA \n1747 C C . ILE A 243 ? 0.4499 0.3179 0.2606 0.0327 -0.0215 0.0036 938 ILE A C \n1748 O O . ILE A 243 ? 0.4881 0.3499 0.2960 0.0346 -0.0120 0.0073 938 ILE A O \n1749 C CB . ILE A 243 ? 0.4671 0.3223 0.2577 0.0297 -0.0149 -0.0054 938 ILE A CB \n1750 C CG1 . ILE A 243 ? 0.4331 0.3023 0.2493 0.0278 -0.0139 -0.0082 938 ILE A CG1 \n1751 C CG2 . ILE A 243 ? 0.4737 0.3152 0.2408 0.0280 -0.0171 -0.0104 938 ILE A CG2 \n1752 C CD1 . ILE A 243 ? 0.4344 0.3018 0.2536 0.0296 -0.0027 -0.0107 938 ILE A CD1 \n1753 N N . CYS A 244 ? 0.4417 0.3237 0.2724 0.0321 -0.0283 0.0029 939 CYS A N \n1754 C CA . CYS A 244 ? 0.4130 0.3018 0.2628 0.0342 -0.0243 0.0055 939 CYS A CA \n1755 C C . CYS A 244 ? 0.4355 0.3189 0.2799 0.0388 -0.0277 0.0119 939 CYS A C \n1756 O O . CYS A 244 ? 0.4670 0.3536 0.3073 0.0411 -0.0383 0.0133 939 CYS A O \n1757 C CB . CYS A 244 ? 0.3794 0.2849 0.2520 0.0325 -0.0290 0.0019 939 CYS A CB \n1758 S SG . CYS A 244 ? 0.4305 0.3418 0.3123 0.0280 -0.0238 -0.0043 939 CYS A SG \n1759 N N . THR A 245 ? 0.4459 0.3218 0.2916 0.0401 -0.0190 0.0158 940 THR A N \n1760 C CA . THR A 245 ? 0.4664 0.3362 0.3115 0.0448 -0.0214 0.0217 940 THR A CA \n1761 C C . THR A 245 ? 0.4457 0.3295 0.3134 0.0468 -0.0269 0.0192 940 THR A C \n1762 O O . THR A 245 ? 0.4402 0.3373 0.3240 0.0434 -0.0265 0.0134 940 THR A O \n1763 C CB . THR A 245 ? 0.4912 0.3488 0.3339 0.0436 -0.0097 0.0259 940 THR A CB \n1764 O OG1 . THR A 245 ? 0.4837 0.3507 0.3462 0.0393 -0.0027 0.0212 940 THR A OG1 \n1765 C CG2 . THR A 245 ? 0.5146 0.3589 0.3341 0.0422 -0.0028 0.0292 940 THR A CG2 \n1766 N N . ILE A 246 ? 0.4343 0.3144 0.3025 0.0530 -0.0315 0.0238 941 ILE A N \n1767 C CA . ILE A 246 ? 0.4356 0.3280 0.3241 0.0566 -0.0357 0.0215 941 ILE A CA \n1768 C C . ILE A 246 ? 0.4357 0.3297 0.3402 0.0529 -0.0267 0.0177 941 ILE A C \n1769 O O . ILE A 246 ? 0.4149 0.3234 0.3371 0.0527 -0.0285 0.0127 941 ILE A O \n1770 C CB . ILE A 246 ? 0.4855 0.3722 0.3697 0.0663 -0.0426 0.0276 941 ILE A CB \n1771 C CG1 . ILE A 246 ? 0.5175 0.4227 0.4224 0.0713 -0.0492 0.0243 941 ILE A CG1 \n1772 C CG2 . ILE A 246 ? 0.5234 0.3884 0.3997 0.0685 -0.0348 0.0331 941 ILE A CG2 \n1773 C CD1 . ILE A 246 ? 0.6136 0.5398 0.5242 0.0694 -0.0588 0.0209 941 ILE A CD1 \n1774 N N . ASP A 247 ? 0.4385 0.3189 0.3365 0.0493 -0.0170 0.0198 942 ASP A N \n1775 C CA . ASP A 247 ? 0.4451 0.3273 0.3572 0.0445 -0.0089 0.0160 942 ASP A CA \n1776 C C . ASP A 247 ? 0.4154 0.3155 0.3412 0.0401 -0.0087 0.0090 942 ASP A C \n1777 O O . ASP A 247 ? 0.3997 0.3091 0.3414 0.0391 -0.0080 0.0044 942 ASP A O \n1778 C CB . ASP A 247 ? 0.4975 0.3664 0.4001 0.0393 0.0015 0.0193 942 ASP A CB \n1779 C CG . ASP A 247 ? 0.6754 0.5234 0.5604 0.0426 0.0026 0.0275 942 ASP A CG \n1780 O OD1 . ASP A 247 ? 0.6588 0.4948 0.5453 0.0402 0.0088 0.0296 942 ASP A OD1 \n1781 O OD2 . ASP A 247 ? 0.7531 0.5957 0.6215 0.0469 -0.0027 0.0319 942 ASP A OD2 \n1782 N N . VAL A 248 ? 0.4028 0.3058 0.3202 0.0379 -0.0092 0.0082 943 VAL A N \n1783 C CA . VAL A 248 ? 0.3846 0.3010 0.3116 0.0341 -0.0088 0.0025 943 VAL A CA \n1784 C C . VAL A 248 ? 0.3677 0.2972 0.3041 0.0356 -0.0174 -0.0005 943 VAL A C \n1785 O O . VAL A 248 ? 0.3667 0.3079 0.3172 0.0336 -0.0168 -0.0049 943 VAL A O \n1786 C CB . VAL A 248 ? 0.3811 0.2933 0.2945 0.0320 -0.0057 0.0023 943 VAL A CB \n1787 C CG1 . VAL A 248 ? 0.4094 0.3327 0.3313 0.0293 -0.0058 -0.0030 943 VAL A CG1 \n1788 C CG2 . VAL A 248 ? 0.4040 0.3072 0.3110 0.0303 0.0045 0.0051 943 VAL A CG2 \n1789 N N . TYR A 249 ? 0.3665 0.2955 0.2954 0.0390 -0.0254 0.0020 944 TYR A N \n1790 C CA . TYR A 249 ? 0.3723 0.3166 0.3117 0.0397 -0.0335 -0.0005 944 TYR A CA \n1791 C C . TYR A 249 ? 0.3318 0.2848 0.2888 0.0431 -0.0328 -0.0022 944 TYR A C \n1792 O O . TYR A 249 ? 0.3469 0.3147 0.3170 0.0413 -0.0344 -0.0061 944 TYR A O \n1793 C CB . TYR A 249 ? 0.3944 0.3388 0.3234 0.0428 -0.0429 0.0027 944 TYR A CB \n1794 C CG . TYR A 249 ? 0.3456 0.3091 0.2862 0.0419 -0.0515 0.0001 944 TYR A CG \n1795 C CD1 . TYR A 249 ? 0.3553 0.3275 0.3006 0.0482 -0.0595 0.0028 944 TYR A CD1 \n1796 C CD2 . TYR A 249 ? 0.3585 0.3319 0.3059 0.0348 -0.0513 -0.0047 944 TYR A CD2 \n1797 C CE1 . TYR A 249 ? 0.3972 0.3906 0.3554 0.0470 -0.0670 0.0005 944 TYR A CE1 \n1798 C CE2 . TYR A 249 ? 0.3288 0.3206 0.2874 0.0325 -0.0585 -0.0068 944 TYR A CE2 \n1799 C CZ . TYR A 249 ? 0.3591 0.3623 0.3240 0.0383 -0.0662 -0.0043 944 TYR A CZ \n1800 O OH . TYR A 249 ? 0.3659 0.3908 0.3441 0.0356 -0.0728 -0.0062 944 TYR A OH \n1801 N N . MET A 250 ? 0.3385 0.2806 0.2943 0.0474 -0.0296 0.0007 945 MET A N \n1802 C CA . MET A 250 ? 0.3635 0.3102 0.3333 0.0513 -0.0285 -0.0016 945 MET A CA \n1803 C C . MET A 250 ? 0.3531 0.3073 0.3346 0.0459 -0.0228 -0.0073 945 MET A C \n1804 O O . MET A 250 ? 0.3344 0.2993 0.3284 0.0478 -0.0234 -0.0111 945 MET A O \n1805 C CB . MET A 250 ? 0.4019 0.3305 0.3654 0.0564 -0.0257 0.0025 945 MET A CB \n1806 C CG . MET A 250 ? 0.4331 0.3578 0.3898 0.0657 -0.0331 0.0080 945 MET A CG \n1807 S SD . MET A 250 ? 0.6053 0.5554 0.5771 0.0720 -0.0428 0.0057 945 MET A SD \n1808 C CE . MET A 250 ? 0.6776 0.6352 0.6389 0.0667 -0.0500 0.0074 945 MET A CE \n1809 N N . ILE A 251 ? 0.3407 0.2901 0.3175 0.0399 -0.0173 -0.0080 946 ILE A N \n1810 C CA . ILE A 251 ? 0.3529 0.3114 0.3401 0.0352 -0.0131 -0.0130 946 ILE A CA \n1811 C C . ILE A 251 ? 0.2946 0.2687 0.2884 0.0340 -0.0174 -0.0159 946 ILE A C \n1812 O O . ILE A 251 ? 0.3097 0.2941 0.3147 0.0339 -0.0170 -0.0198 946 ILE A O \n1813 C CB . ILE A 251 ? 0.3514 0.3050 0.3335 0.0301 -0.0069 -0.0127 946 ILE A CB \n1814 C CG1 . ILE A 251 ? 0.3763 0.3162 0.3540 0.0293 -0.0014 -0.0099 946 ILE A CG1 \n1815 C CG2 . ILE A 251 ? 0.3801 0.3456 0.3728 0.0264 -0.0044 -0.0175 946 ILE A CG2 \n1816 C CD1 . ILE A 251 ? 0.4638 0.4010 0.4363 0.0250 0.0051 -0.0086 946 ILE A CD1 \n1817 N N . MET A 252 ? 0.3002 0.2751 0.2860 0.0324 -0.0213 -0.0143 947 MET A N \n1818 C CA . MET A 252 ? 0.3161 0.3041 0.3068 0.0298 -0.0257 -0.0165 947 MET A CA \n1819 C C . MET A 252 ? 0.3005 0.3021 0.3035 0.0332 -0.0297 -0.0176 947 MET A C \n1820 O O . MET A 252 ? 0.2779 0.2920 0.2912 0.0313 -0.0288 -0.0208 947 MET A O \n1821 C CB . MET A 252 ? 0.3177 0.3013 0.2957 0.0272 -0.0303 -0.0147 947 MET A CB \n1822 C CG . MET A 252 ? 0.4082 0.3830 0.3761 0.0235 -0.0262 -0.0154 947 MET A CG \n1823 S SD . MET A 252 ? 0.4593 0.4236 0.4077 0.0218 -0.0316 -0.0137 947 MET A SD \n1824 C CE . MET A 252 ? 0.4405 0.3892 0.3769 0.0257 -0.0253 -0.0102 947 MET A CE \n1825 N N . VAL A 253 ? 0.2927 0.2922 0.2944 0.0391 -0.0337 -0.0147 948 VAL A N \n1826 C CA . VAL A 253 ? 0.2796 0.2934 0.2933 0.0445 -0.0378 -0.0153 948 VAL A CA \n1827 C C . VAL A 253 ? 0.2728 0.2904 0.2976 0.0469 -0.0323 -0.0192 948 VAL A C \n1828 O O . VAL A 253 ? 0.2762 0.3101 0.3128 0.0480 -0.0328 -0.0219 948 VAL A O \n1829 C CB . VAL A 253 ? 0.3060 0.3137 0.3139 0.0523 -0.0429 -0.0106 948 VAL A CB \n1830 C CG1 . VAL A 253 ? 0.3683 0.3908 0.3896 0.0604 -0.0465 -0.0109 948 VAL A CG1 \n1831 C CG2 . VAL A 253 ? 0.3222 0.3296 0.3189 0.0489 -0.0497 -0.0077 948 VAL A CG2 \n1832 N N . LYS A 254 ? 0.2873 0.2899 0.3076 0.0470 -0.0267 -0.0197 949 LYS A N \n1833 C CA . LYS A 254 ? 0.2819 0.2852 0.3101 0.0486 -0.0219 -0.0242 949 LYS A CA \n1834 C C . LYS A 254 ? 0.2608 0.2766 0.2950 0.0424 -0.0195 -0.0284 949 LYS A C \n1835 O O . LYS A 254 ? 0.2537 0.2781 0.2960 0.0440 -0.0174 -0.0325 949 LYS A O \n1836 C CB . LYS A 254 ? 0.3082 0.2927 0.3298 0.0476 -0.0168 -0.0240 949 LYS A CB \n1837 C CG . LYS A 254 ? 0.4278 0.3970 0.4432 0.0547 -0.0179 -0.0201 949 LYS A CG \n1838 C CD . LYS A 254 ? 0.5046 0.4539 0.5126 0.0515 -0.0123 -0.0193 949 LYS A CD \n1839 C CE . LYS A 254 ? 0.6826 0.6137 0.6815 0.0583 -0.0133 -0.0140 949 LYS A CE \n1840 N NZ . LYS A 254 ? 0.7815 0.6937 0.7695 0.0527 -0.0082 -0.0106 949 LYS A NZ \n1841 N N . CYS A 255 ? 0.2648 0.2802 0.2934 0.0361 -0.0196 -0.0272 950 CYS A N \n1842 C CA . CYS A 255 ? 0.2695 0.2955 0.3020 0.0310 -0.0181 -0.0300 950 CYS A CA \n1843 C C . CYS A 255 ? 0.2228 0.2657 0.2631 0.0306 -0.0209 -0.0307 950 CYS A C \n1844 O O . CYS A 255 ? 0.2411 0.2930 0.2852 0.0272 -0.0187 -0.0331 950 CYS A O \n1845 C CB . CYS A 255 ? 0.2193 0.2395 0.2431 0.0259 -0.0177 -0.0281 950 CYS A CB \n1846 S SG . CYS A 255 ? 0.2895 0.2968 0.3079 0.0249 -0.0126 -0.0279 950 CYS A SG \n1847 N N . TRP A 256 ? 0.2152 0.2634 0.2577 0.0336 -0.0258 -0.0284 951 TRP A N \n1848 C CA . TRP A 256 ? 0.2441 0.3112 0.2955 0.0321 -0.0287 -0.0286 951 TRP A CA \n1849 C C . TRP A 256 ? 0.2282 0.3075 0.2914 0.0402 -0.0288 -0.0300 951 TRP A C \n1850 O O . TRP A 256 ? 0.2540 0.3513 0.3266 0.0409 -0.0323 -0.0293 951 TRP A O \n1851 C CB . TRP A 256 ? 0.2871 0.3554 0.3334 0.0281 -0.0353 -0.0254 951 TRP A CB \n1852 C CG . TRP A 256 ? 0.2581 0.3121 0.2909 0.0215 -0.0349 -0.0244 951 TRP A CG \n1853 C CD1 . TRP A 256 ? 0.2375 0.2864 0.2664 0.0168 -0.0304 -0.0258 951 TRP A CD1 \n1854 C CD2 . TRP A 256 ? 0.2438 0.2864 0.2643 0.0202 -0.0391 -0.0218 951 TRP A CD2 \n1855 N NE1 . TRP A 256 ? 0.2688 0.3037 0.2844 0.0133 -0.0311 -0.0243 951 TRP A NE1 \n1856 C CE2 . TRP A 256 ? 0.2729 0.3033 0.2825 0.0150 -0.0361 -0.0222 951 TRP A CE2 \n1857 C CE3 . TRP A 256 ? 0.2809 0.3222 0.2972 0.0237 -0.0453 -0.0191 951 TRP A CE3 \n1858 C CZ2 . TRP A 256 ? 0.3155 0.3319 0.3100 0.0130 -0.0383 -0.0206 951 TRP A CZ2 \n1859 C CZ3 . TRP A 256 ? 0.3222 0.3495 0.3224 0.0208 -0.0480 -0.0174 951 TRP A CZ3 \n1860 C CH2 . TRP A 256 ? 0.3244 0.3392 0.3139 0.0155 -0.0440 -0.0185 951 TRP A CH2 \n1861 N N . MET A 257 ? 0.2381 0.3083 0.3014 0.0465 -0.0249 -0.0322 952 MET A N \n1862 C CA . MET A 257 ? 0.2819 0.3611 0.3550 0.0557 -0.0238 -0.0344 952 MET A CA \n1863 C C . MET A 257 ? 0.2723 0.3701 0.3548 0.0534 -0.0199 -0.0382 952 MET A C \n1864 O O . MET A 257 ? 0.2728 0.3691 0.3515 0.0464 -0.0165 -0.0402 952 MET A O \n1865 C CB . MET A 257 ? 0.2706 0.3306 0.3384 0.0616 -0.0201 -0.0364 952 MET A CB \n1866 C CG . MET A 257 ? 0.3852 0.4274 0.4436 0.0643 -0.0234 -0.0316 952 MET A CG \n1867 S SD . MET A 257 ? 0.4996 0.5195 0.5529 0.0726 -0.0196 -0.0330 952 MET A SD \n1868 C CE . MET A 257 ? 0.4123 0.4172 0.4581 0.0627 -0.0140 -0.0362 952 MET A CE \n1869 N N . ILE A 258 ? 0.2702 0.3865 0.3648 0.0598 -0.0204 -0.0388 953 ILE A N \n1870 C CA . ILE A 258 ? 0.2668 0.4025 0.3705 0.0579 -0.0156 -0.0422 953 ILE A CA \n1871 C C . ILE A 258 ? 0.2899 0.4157 0.3888 0.0602 -0.0087 -0.0478 953 ILE A C \n1872 O O . ILE A 258 ? 0.2751 0.4071 0.3727 0.0541 -0.0046 -0.0502 953 ILE A O \n1873 C CB . ILE A 258 ? 0.2787 0.4391 0.3983 0.0655 -0.0169 -0.0418 953 ILE A CB \n1874 C CG1 . ILE A 258 ? 0.3126 0.4857 0.4370 0.0605 -0.0248 -0.0368 953 ILE A CG1 \n1875 C CG2 . ILE A 258 ? 0.2712 0.4519 0.3999 0.0643 -0.0099 -0.0456 953 ILE A CG2 \n1876 C CD1 . ILE A 258 ? 0.3376 0.5125 0.4572 0.0454 -0.0258 -0.0352 953 ILE A CD1 \n1877 N N . ASP A 259 ? 0.2943 0.4029 0.3887 0.0682 -0.0078 -0.0498 954 ASP A N \n1878 C CA . ASP A 259 ? 0.3371 0.4335 0.4253 0.0694 -0.0021 -0.0560 954 ASP A CA \n1879 C C . ASP A 259 ? 0.3150 0.3975 0.3927 0.0595 -0.0022 -0.0559 954 ASP A C \n1880 O O . ASP A 259 ? 0.3021 0.3667 0.3730 0.0585 -0.0041 -0.0540 954 ASP A O \n1881 C CB . ASP A 259 ? 0.3716 0.4517 0.4576 0.0806 -0.0011 -0.0583 954 ASP A CB \n1882 C CG . ASP A 259 ? 0.4411 0.5049 0.5187 0.0802 0.0041 -0.0655 954 ASP A CG \n1883 O OD1 . ASP A 259 ? 0.5379 0.5831 0.6110 0.0874 0.0051 -0.0676 954 ASP A OD1 \n1884 O OD2 . ASP A 259 ? 0.3860 0.4541 0.4604 0.0728 0.0068 -0.0692 954 ASP A OD2 \n1885 N N . ALA A 260 ? 0.2662 0.3578 0.3426 0.0525 0.0002 -0.0576 955 ALA A N \n1886 C CA . ALA A 260 ? 0.2809 0.3634 0.3488 0.0441 -0.0003 -0.0571 955 ALA A CA \n1887 C C . ALA A 260 ? 0.2686 0.3332 0.3300 0.0446 0.0010 -0.0610 955 ALA A C \n1888 O O . ALA A 260 ? 0.2762 0.3305 0.3328 0.0398 -0.0007 -0.0589 955 ALA A O \n1889 C CB . ALA A 260 ? 0.2637 0.3584 0.3301 0.0386 0.0024 -0.0584 955 ALA A CB \n1890 N N . ASP A 261 ? 0.3111 0.3722 0.3726 0.0503 0.0043 -0.0670 956 ASP A N \n1891 C CA . ASP A 261 ? 0.3517 0.3948 0.4065 0.0493 0.0055 -0.0717 956 ASP A CA \n1892 C C . ASP A 261 ? 0.3608 0.3860 0.4136 0.0508 0.0036 -0.0682 956 ASP A C \n1893 O O . ASP A 261 ? 0.4032 0.4138 0.4506 0.0462 0.0040 -0.0700 956 ASP A O \n1894 C CB . ASP A 261 ? 0.3459 0.3862 0.3991 0.0554 0.0096 -0.0797 956 ASP A CB \n1895 C CG . ASP A 261 ? 0.4161 0.4693 0.4668 0.0522 0.0123 -0.0845 956 ASP A CG \n1896 O OD1 . ASP A 261 ? 0.3806 0.4382 0.4279 0.0441 0.0106 -0.0831 956 ASP A OD1 \n1897 O OD2 . ASP A 261 ? 0.3926 0.4508 0.4436 0.0586 0.0163 -0.0896 956 ASP A OD2 \n1898 N N . SER A 262 ? 0.3335 0.3608 0.3901 0.0568 0.0013 -0.0630 957 SER A N \n1899 C CA . SER A 262 ? 0.3377 0.3485 0.3906 0.0592 -0.0009 -0.0581 957 SER A CA \n1900 C C . SER A 262 ? 0.3385 0.3477 0.3881 0.0522 -0.0036 -0.0520 957 SER A C \n1901 O O . SER A 262 ? 0.3622 0.3560 0.4063 0.0523 -0.0043 -0.0482 957 SER A O \n1902 C CB . SER A 262 ? 0.3848 0.3998 0.4426 0.0700 -0.0030 -0.0549 957 SER A CB \n1903 O OG . SER A 262 ? 0.5040 0.5105 0.5616 0.0790 0.0001 -0.0598 957 SER A OG \n1904 N N . ARG A 263 ? 0.2866 0.3102 0.3384 0.0464 -0.0047 -0.0509 958 ARG A N \n1905 C CA . ARG A 263 ? 0.2586 0.2793 0.3058 0.0403 -0.0065 -0.0461 958 ARG A CA \n1906 C C . ARG A 263 ? 0.2545 0.2632 0.2972 0.0352 -0.0039 -0.0475 958 ARG A C \n1907 O O . ARG A 263 ? 0.2992 0.3062 0.3428 0.0336 -0.0015 -0.0530 958 ARG A O \n1908 C CB . ARG A 263 ? 0.2399 0.2754 0.2888 0.0355 -0.0075 -0.0453 958 ARG A CB \n1909 C CG . ARG A 263 ? 0.2395 0.2891 0.2941 0.0383 -0.0099 -0.0437 958 ARG A CG \n1910 C CD . ARG A 263 ? 0.2059 0.2680 0.2612 0.0324 -0.0100 -0.0431 958 ARG A CD \n1911 N NE . ARG A 263 ? 0.2105 0.2889 0.2737 0.0341 -0.0109 -0.0429 958 ARG A NE \n1912 C CZ . ARG A 263 ? 0.2274 0.3193 0.2936 0.0303 -0.0090 -0.0438 958 ARG A CZ \n1913 N NH1 . ARG A 263 ? 0.2229 0.3314 0.2982 0.0320 -0.0090 -0.0437 958 ARG A NH1 \n1914 N NH2 . ARG A 263 ? 0.2138 0.3039 0.2741 0.0251 -0.0067 -0.0446 958 ARG A NH2 \n1915 N N . PRO A 264 ? 0.2745 0.2761 0.3124 0.0320 -0.0043 -0.0429 959 PRO A N \n1916 C CA . PRO A 264 ? 0.2737 0.2682 0.3096 0.0262 -0.0014 -0.0438 959 PRO A CA \n1917 C C . PRO A 264 ? 0.2812 0.2881 0.3208 0.0217 -0.0009 -0.0476 959 PRO A C \n1918 O O . PRO A 264 ? 0.2758 0.2941 0.3165 0.0224 -0.0026 -0.0474 959 PRO A O \n1919 C CB . PRO A 264 ? 0.3330 0.3229 0.3634 0.0247 -0.0015 -0.0378 959 PRO A CB \n1920 C CG . PRO A 264 ? 0.3298 0.3185 0.3572 0.0301 -0.0051 -0.0339 959 PRO A CG \n1921 C CD . PRO A 264 ? 0.2964 0.2980 0.3304 0.0331 -0.0073 -0.0370 959 PRO A CD \n1922 N N . LYS A 265 ? 0.2830 0.2873 0.3238 0.0169 0.0011 -0.0507 960 LYS A N \n1923 C CA . LYS A 265 ? 0.2987 0.3154 0.3423 0.0128 0.0008 -0.0534 960 LYS A CA \n1924 C C . LYS A 265 ? 0.2642 0.2832 0.3076 0.0104 0.0016 -0.0488 960 LYS A C \n1925 O O . LYS A 265 ? 0.2658 0.2754 0.3072 0.0095 0.0037 -0.0454 960 LYS A O \n1926 C CB . LYS A 265 ? 0.2850 0.3002 0.3310 0.0082 0.0017 -0.0597 960 LYS A CB \n1927 C CG . LYS A 265 ? 0.3598 0.3680 0.4040 0.0113 0.0020 -0.0651 960 LYS A CG \n1928 C CD . LYS A 265 ? 0.4152 0.4354 0.4593 0.0156 0.0007 -0.0667 960 LYS A CD \n1929 C CE . LYS A 265 ? 0.5719 0.5858 0.6147 0.0211 0.0021 -0.0712 960 LYS A CE \n1930 N NZ . LYS A 265 ? 0.6922 0.7146 0.7334 0.0208 0.0024 -0.0779 960 LYS A NZ \n1931 N N . PHE A 266 ? 0.2478 0.2787 0.2925 0.0098 0.0004 -0.0486 961 PHE A N \n1932 C CA . PHE A 266 ? 0.2355 0.2692 0.2802 0.0091 0.0018 -0.0447 961 PHE A CA \n1933 C C . PHE A 266 ? 0.2618 0.2944 0.3113 0.0043 0.0049 -0.0453 961 PHE A C \n1934 O O . PHE A 266 ? 0.2474 0.2763 0.2953 0.0043 0.0079 -0.0412 961 PHE A O \n1935 C CB . PHE A 266 ? 0.2479 0.2933 0.2927 0.0106 0.0000 -0.0442 961 PHE A CB \n1936 C CG . PHE A 266 ? 0.2441 0.2878 0.2824 0.0140 -0.0019 -0.0415 961 PHE A CG \n1937 C CD1 . PHE A 266 ? 0.2525 0.2879 0.2848 0.0159 -0.0013 -0.0372 961 PHE A CD1 \n1938 C CD2 . PHE A 266 ? 0.2331 0.2834 0.2705 0.0143 -0.0039 -0.0435 961 PHE A CD2 \n1939 C CE1 . PHE A 266 ? 0.2949 0.3284 0.3215 0.0170 -0.0033 -0.0352 961 PHE A CE1 \n1940 C CE2 . PHE A 266 ? 0.2654 0.3143 0.2973 0.0157 -0.0050 -0.0407 961 PHE A CE2 \n1941 C CZ . PHE A 266 ? 0.1936 0.2342 0.2207 0.0165 -0.0050 -0.0368 961 PHE A CZ \n1942 N N . ARG A 267 ? 0.2780 0.3131 0.3325 -0.0005 0.0046 -0.0506 962 ARG A N \n1943 C CA . ARG A 267 ? 0.3107 0.3443 0.3704 -0.0072 0.0077 -0.0514 962 ARG A CA \n1944 C C . ARG A 267 ? 0.3054 0.3214 0.3599 -0.0076 0.0115 -0.0476 962 ARG A C \n1945 O O . ARG A 267 ? 0.3240 0.3394 0.3804 -0.0114 0.0157 -0.0445 962 ARG A O \n1946 C CB . ARG A 267 ? 0.3242 0.3607 0.3883 -0.0135 0.0060 -0.0587 962 ARG A CB \n1947 C CG . ARG A 267 ? 0.4813 0.5100 0.5401 -0.0108 0.0037 -0.0634 962 ARG A CG \n1948 C CD . ARG A 267 ? 0.6305 0.6411 0.6865 -0.0146 0.0058 -0.0669 962 ARG A CD \n1949 N NE . ARG A 267 ? 0.6497 0.6558 0.7019 -0.0134 0.0039 -0.0741 962 ARG A NE \n1950 C CZ . ARG A 267 ? 0.6764 0.6945 0.7278 -0.0104 0.0009 -0.0776 962 ARG A CZ \n1951 N NH1 . ARG A 267 ? 0.7358 0.7479 0.7824 -0.0091 0.0004 -0.0845 962 ARG A NH1 \n1952 N NH2 . ARG A 267 ? 0.5538 0.5883 0.6076 -0.0083 -0.0012 -0.0742 962 ARG A NH2 \n1953 N N . GLU A 268 ? 0.3109 0.3140 0.3588 -0.0033 0.0103 -0.0473 963 GLU A N \n1954 C CA . GLU A 268 ? 0.3261 0.3112 0.3672 -0.0021 0.0128 -0.0431 963 GLU A CA \n1955 C C . GLU A 268 ? 0.2987 0.2834 0.3342 0.0016 0.0139 -0.0366 963 GLU A C \n1956 O O . GLU A 268 ? 0.3153 0.2895 0.3455 0.0003 0.0176 -0.0321 963 GLU A O \n1957 C CB . GLU A 268 ? 0.3552 0.3294 0.3918 0.0034 0.0105 -0.0446 963 GLU A CB \n1958 C CG . GLU A 268 ? 0.3915 0.3611 0.4304 0.0004 0.0103 -0.0518 963 GLU A CG \n1959 C CD . GLU A 268 ? 0.4884 0.4514 0.5242 0.0080 0.0083 -0.0542 963 GLU A CD \n1960 O OE1 . GLU A 268 ? 0.5370 0.4884 0.5711 0.0072 0.0093 -0.0592 963 GLU A OE1 \n1961 O OE2 . GLU A 268 ? 0.4164 0.3858 0.4516 0.0147 0.0059 -0.0513 963 GLU A OE2 \n1962 N N . LEU A 269 ? 0.2687 0.2637 0.3040 0.0058 0.0108 -0.0362 964 LEU A N \n1963 C CA . LEU A 269 ? 0.2694 0.2626 0.2976 0.0092 0.0113 -0.0311 964 LEU A CA \n1964 C C . LEU A 269 ? 0.2964 0.2945 0.3262 0.0065 0.0162 -0.0291 964 LEU A C \n1965 O O . LEU A 269 ? 0.3296 0.3204 0.3515 0.0079 0.0191 -0.0247 964 LEU A O \n1966 C CB . LEU A 269 ? 0.2662 0.2671 0.2929 0.0131 0.0071 -0.0315 964 LEU A CB \n1967 C CG . LEU A 269 ? 0.2717 0.2701 0.2971 0.0162 0.0029 -0.0324 964 LEU A CG \n1968 C CD1 . LEU A 269 ? 0.2840 0.2927 0.3107 0.0174 -0.0002 -0.0338 964 LEU A CD1 \n1969 C CD2 . LEU A 269 ? 0.3431 0.3304 0.3600 0.0192 0.0016 -0.0281 964 LEU A CD2 \n1970 N N . ILE A 270 ? 0.2750 0.2867 0.3149 0.0030 0.0171 -0.0322 965 ILE A N \n1971 C CA . ILE A 270 ? 0.2743 0.2948 0.3192 0.0007 0.0221 -0.0306 965 ILE A CA \n1972 C C . ILE A 270 ? 0.3212 0.3311 0.3641 -0.0046 0.0277 -0.0280 965 ILE A C \n1973 O O . ILE A 270 ? 0.3131 0.3201 0.3510 -0.0036 0.0327 -0.0237 965 ILE A O \n1974 C CB . ILE A 270 ? 0.2688 0.3083 0.3267 -0.0027 0.0209 -0.0347 965 ILE A CB \n1975 C CG1 . ILE A 270 ? 0.2544 0.3035 0.3120 0.0033 0.0162 -0.0357 965 ILE A CG1 \n1976 C CG2 . ILE A 270 ? 0.2796 0.3308 0.3456 -0.0057 0.0266 -0.0328 965 ILE A CG2 \n1977 C CD1 . ILE A 270 ? 0.2940 0.3594 0.3616 0.0006 0.0125 -0.0403 965 ILE A CD1 \n1978 N N . ILE A 271 ? 0.3100 0.3126 0.3554 -0.0100 0.0271 -0.0306 966 ILE A N \n1979 C CA . ILE A 271 ? 0.3264 0.3149 0.3683 -0.0158 0.0324 -0.0278 966 ILE A CA \n1980 C C . ILE A 271 ? 0.3446 0.3156 0.3716 -0.0109 0.0342 -0.0216 966 ILE A C \n1981 O O . ILE A 271 ? 0.3709 0.3371 0.3931 -0.0134 0.0405 -0.0169 966 ILE A O \n1982 C CB . ILE A 271 ? 0.3385 0.3173 0.3827 -0.0215 0.0307 -0.0324 966 ILE A CB \n1983 C CG1 . ILE A 271 ? 0.3457 0.3421 0.4037 -0.0287 0.0295 -0.0386 966 ILE A CG1 \n1984 C CG2 . ILE A 271 ? 0.4108 0.3685 0.4475 -0.0268 0.0361 -0.0284 966 ILE A CG2 \n1985 C CD1 . ILE A 271 ? 0.4400 0.4281 0.4986 -0.0327 0.0260 -0.0454 966 ILE A CD1 \n1986 N N . GLU A 272 ? 0.3292 0.2923 0.3487 -0.0040 0.0286 -0.0213 967 GLU A N \n1987 C CA . GLU A 272 ? 0.3572 0.3046 0.3622 0.0008 0.0286 -0.0156 967 GLU A CA \n1988 C C . GLU A 272 ? 0.3471 0.2981 0.3448 0.0036 0.0312 -0.0120 967 GLU A C \n1989 O O . GLU A 272 ? 0.3702 0.3103 0.3570 0.0032 0.0358 -0.0068 967 GLU A O \n1990 C CB . GLU A 272 ? 0.3832 0.3254 0.3842 0.0076 0.0214 -0.0164 967 GLU A CB \n1991 C CG . GLU A 272 ? 0.5448 0.4726 0.5309 0.0127 0.0199 -0.0103 967 GLU A CG \n1992 C CD . GLU A 272 ? 0.6928 0.6114 0.6762 0.0183 0.0145 -0.0100 967 GLU A CD \n1993 O OE1 . GLU A 272 ? 0.6990 0.6270 0.6908 0.0209 0.0101 -0.0146 967 GLU A OE1 \n1994 O OE2 . GLU A 272 ? 0.7717 0.6739 0.7439 0.0209 0.0149 -0.0047 967 GLU A OE2 \n1995 N N . PHE A 273 ? 0.3162 0.2805 0.3179 0.0066 0.0286 -0.0145 968 PHE A N \n1996 C CA . PHE A 273 ? 0.2939 0.2591 0.2872 0.0099 0.0315 -0.0119 968 PHE A CA \n1997 C C . PHE A 273 ? 0.3305 0.3021 0.3276 0.0063 0.0405 -0.0102 968 PHE A C \n1998 O O . PHE A 273 ? 0.3242 0.2903 0.3103 0.0085 0.0453 -0.0067 968 PHE A O \n1999 C CB . PHE A 273 ? 0.3138 0.2879 0.3082 0.0144 0.0268 -0.0147 968 PHE A CB \n2000 C CG . PHE A 273 ? 0.3309 0.2973 0.3162 0.0179 0.0198 -0.0144 968 PHE A CG \n2001 C CD1 . PHE A 273 ? 0.3702 0.3249 0.3396 0.0206 0.0193 -0.0112 968 PHE A CD1 \n2002 C CD2 . PHE A 273 ? 0.3264 0.2986 0.3189 0.0182 0.0139 -0.0175 968 PHE A CD2 \n2003 C CE1 . PHE A 273 ? 0.3690 0.3194 0.3315 0.0228 0.0119 -0.0112 968 PHE A CE1 \n2004 C CE2 . PHE A 273 ? 0.3331 0.3017 0.3195 0.0207 0.0076 -0.0172 968 PHE A CE2 \n2005 C CZ . PHE A 273 ? 0.3701 0.3285 0.3423 0.0226 0.0062 -0.0141 968 PHE A CZ \n2006 N N . SER A 274 ? 0.3265 0.3108 0.3391 0.0007 0.0427 -0.0130 969 SER A N \n2007 C CA . SER A 274 ? 0.3165 0.3105 0.3363 -0.0042 0.0514 -0.0114 969 SER A CA \n2008 C C . SER A 274 ? 0.3654 0.3436 0.3752 -0.0088 0.0578 -0.0063 969 SER A C \n2009 O O . SER A 274 ? 0.3957 0.3757 0.4015 -0.0093 0.0659 -0.0027 969 SER A O \n2010 C CB . SER A 274 ? 0.3617 0.3734 0.4006 -0.0109 0.0509 -0.0158 969 SER A CB \n2011 O OG . SER A 274 ? 0.3632 0.3914 0.4103 -0.0059 0.0463 -0.0194 969 SER A OG \n2012 N N . LYS A 275 ? 0.3729 0.3349 0.3778 -0.0115 0.0545 -0.0057 970 LYS A N \n2013 C CA . LYS A 275 ? 0.3751 0.3171 0.3669 -0.0146 0.0595 0.0003 970 LYS A CA \n2014 C C . LYS A 275 ? 0.3853 0.3169 0.3580 -0.0073 0.0603 0.0052 970 LYS A C \n2015 O O . LYS A 275 ? 0.4203 0.3451 0.3830 -0.0094 0.0683 0.0104 970 LYS A O \n2016 C CB . LYS A 275 ? 0.3941 0.3189 0.3825 -0.0155 0.0543 -0.0002 970 LYS A CB \n2017 C CG . LYS A 275 ? 0.5423 0.4429 0.5150 -0.0175 0.0586 0.0068 970 LYS A CG \n2018 C CD . LYS A 275 ? 0.6499 0.5320 0.6178 -0.0150 0.0525 0.0064 970 LYS A CD \n2019 C CE . LYS A 275 ? 0.7250 0.6059 0.6861 -0.0035 0.0433 0.0061 970 LYS A CE \n2020 N NZ . LYS A 275 ? 0.7594 0.6258 0.7183 0.0006 0.0378 0.0054 970 LYS A NZ \n2021 N N . MET A 276 ? 0.3986 0.3288 0.3653 0.0005 0.0522 0.0034 971 MET A N \n2022 C CA . MET A 276 ? 0.4005 0.3208 0.3481 0.0067 0.0514 0.0070 971 MET A CA \n2023 C C . MET A 276 ? 0.4283 0.3574 0.3731 0.0081 0.0589 0.0072 971 MET A C \n2024 O O . MET A 276 ? 0.4574 0.3761 0.3850 0.0099 0.0637 0.0114 971 MET A O \n2025 C CB . MET A 276 ? 0.4380 0.3573 0.3820 0.0129 0.0408 0.0044 971 MET A CB \n2026 C CG . MET A 276 ? 0.4373 0.3464 0.3804 0.0140 0.0341 0.0054 971 MET A CG \n2027 S SD . MET A 276 ? 0.4632 0.3760 0.4042 0.0204 0.0226 0.0026 971 MET A SD \n2028 C CE . MET A 276 ? 0.4764 0.3785 0.4169 0.0234 0.0166 0.0048 971 MET A CE \n2029 N N . ALA A 277 ? 0.3991 0.3469 0.3598 0.0079 0.0602 0.0028 972 ALA A N \n2030 C CA . ALA A 277 ? 0.4205 0.3785 0.3808 0.0111 0.0674 0.0026 972 ALA A CA \n2031 C C . ALA A 277 ? 0.4637 0.4239 0.4237 0.0064 0.0795 0.0067 972 ALA A C \n2032 O O . ALA A 277 ? 0.4616 0.4260 0.4156 0.0103 0.0870 0.0077 972 ALA A O \n2033 C CB . ALA A 277 ? 0.4131 0.3912 0.3913 0.0131 0.0651 -0.0024 972 ALA A CB \n2034 N N . ARG A 278 ? 0.4560 0.4125 0.4215 -0.0022 0.0820 0.0092 973 ARG A N \n2035 C CA . ARG A 278 ? 0.4906 0.4473 0.4550 -0.0088 0.0940 0.0140 973 ARG A CA \n2036 C C . ARG A 278 ? 0.5165 0.4505 0.4548 -0.0071 0.0981 0.0205 973 ARG A C \n2037 O O . ARG A 278 ? 0.5394 0.4732 0.4727 -0.0111 0.1094 0.0251 973 ARG A O \n2038 C CB . ARG A 278 ? 0.4869 0.4470 0.4670 -0.0203 0.0953 0.0138 973 ARG A CB \n2039 C CG . ARG A 278 ? 0.5185 0.5057 0.5244 -0.0235 0.0941 0.0079 973 ARG A CG \n2040 C CD . ARG A 278 ? 0.6516 0.6434 0.6723 -0.0368 0.0968 0.0072 973 ARG A CD \n2041 N NE . ARG A 278 ? 0.7081 0.6829 0.7262 -0.0395 0.0883 0.0051 973 ARG A NE \n2042 C CZ . ARG A 278 ? 0.7449 0.7280 0.7744 -0.0385 0.0793 -0.0014 973 ARG A CZ \n2043 N NH1 . ARG A 278 ? 0.7585 0.7662 0.8025 -0.0352 0.0768 -0.0058 973 ARG A NH1 \n2044 N NH2 . ARG A 278 ? 0.7802 0.7464 0.8057 -0.0402 0.0731 -0.0032 973 ARG A NH2 \n2045 N N . ASP A 279 ? 0.4902 0.4068 0.4120 -0.0011 0.0889 0.0211 974 ASP A N \n2046 C CA . ASP A 279 ? 0.5062 0.4015 0.4009 0.0019 0.0904 0.0272 974 ASP A CA \n2047 C C . ASP A 279 ? 0.5028 0.3914 0.3845 0.0107 0.0796 0.0245 974 ASP A C \n2048 O O . ASP A 279 ? 0.5102 0.3849 0.3816 0.0129 0.0708 0.0265 974 ASP A O \n2049 C CB . ASP A 279 ? 0.5321 0.4088 0.4200 -0.0035 0.0901 0.0331 974 ASP A CB \n2050 C CG . ASP A 279 ? 0.6126 0.4676 0.4716 -0.0012 0.0935 0.0409 974 ASP A CG \n2051 O OD1 . ASP A 279 ? 0.6080 0.4631 0.4520 0.0035 0.0973 0.0414 974 ASP A OD1 \n2052 O OD2 . ASP A 279 ? 0.6680 0.5045 0.5179 -0.0036 0.0922 0.0465 974 ASP A OD2 \n2053 N N . PRO A 280 ? 0.4982 0.3971 0.3806 0.0158 0.0801 0.0199 975 PRO A N \n2054 C CA . PRO A 280 ? 0.4686 0.3637 0.3438 0.0218 0.0691 0.0159 975 PRO A CA \n2055 C C . PRO A 280 ? 0.4775 0.3535 0.3265 0.0252 0.0635 0.0190 975 PRO A C \n2056 O O . PRO A 280 ? 0.4750 0.3475 0.3218 0.0274 0.0520 0.0171 975 PRO A O \n2057 C CB . PRO A 280 ? 0.4658 0.3720 0.3441 0.0262 0.0735 0.0112 975 PRO A CB \n2058 C CG . PRO A 280 ? 0.5200 0.4323 0.3990 0.0247 0.0875 0.0140 975 PRO A CG \n2059 C CD . PRO A 280 ? 0.4782 0.3927 0.3689 0.0164 0.0909 0.0181 975 PRO A CD \n2060 N N . GLN A 281 ? 0.5062 0.3711 0.3354 0.0255 0.0715 0.0238 976 GLN A N \n2061 C CA . GLN A 281 ? 0.5455 0.3921 0.3469 0.0289 0.0659 0.0269 976 GLN A CA \n2062 C C . GLN A 281 ? 0.5698 0.4054 0.3671 0.0281 0.0579 0.0323 976 GLN A C \n2063 O O . GLN A 281 ? 0.5866 0.4100 0.3639 0.0317 0.0498 0.0347 976 GLN A O \n2064 C CB . GLN A 281 ? 0.5597 0.3975 0.3387 0.0300 0.0775 0.0304 976 GLN A CB \n2065 C CG . GLN A 281 ? 0.5875 0.4360 0.3702 0.0329 0.0861 0.0249 976 GLN A CG \n2066 C CD . GLN A 281 ? 0.8064 0.6444 0.5625 0.0360 0.0963 0.0270 976 GLN A CD \n2067 O OE1 . GLN A 281 ? 0.8790 0.7250 0.6394 0.0349 0.1106 0.0288 976 GLN A OE1 \n2068 N NE2 . GLN A 281 ? 0.8180 0.6393 0.5466 0.0396 0.0892 0.0265 976 GLN A NE2 \n2069 N N . ARG A 282 ? 0.5293 0.3688 0.3449 0.0237 0.0597 0.0341 977 ARG A N \n2070 C CA . ARG A 282 ? 0.5388 0.3680 0.3537 0.0245 0.0516 0.0381 977 ARG A CA \n2071 C C . ARG A 282 ? 0.5066 0.3436 0.3318 0.0284 0.0380 0.0330 977 ARG A C \n2072 O O . ARG A 282 ? 0.5355 0.3647 0.3538 0.0324 0.0287 0.0359 977 ARG A O \n2073 C CB . ARG A 282 ? 0.5478 0.3761 0.3778 0.0182 0.0584 0.0406 977 ARG A CB \n2074 C CG . ARG A 282 ? 0.5896 0.4074 0.4222 0.0200 0.0503 0.0432 977 ARG A CG \n2075 C CD . ARG A 282 ? 0.5962 0.4067 0.4375 0.0128 0.0583 0.0462 977 ARG A CD \n2076 N NE . ARG A 282 ? 0.6776 0.4786 0.5237 0.0157 0.0505 0.0468 977 ARG A NE \n2077 C CZ . ARG A 282 ? 0.6772 0.4680 0.5302 0.0103 0.0548 0.0482 977 ARG A CZ \n2078 N NH1 . ARG A 282 ? 0.6966 0.4776 0.5522 0.0150 0.0475 0.0481 977 ARG A NH1 \n2079 N NH2 . ARG A 282 ? 0.6189 0.4098 0.4765 0.0000 0.0664 0.0494 977 ARG A NH2 \n2080 N N . TYR A 283 ? 0.4821 0.3353 0.3238 0.0276 0.0369 0.0258 978 TYR A N \n2081 C CA . TYR A 283 ? 0.4674 0.3306 0.3235 0.0293 0.0264 0.0210 978 TYR A CA \n2082 C C . TYR A 283 ? 0.4369 0.3035 0.2853 0.0320 0.0187 0.0169 978 TYR A C \n2083 O O . TYR A 283 ? 0.4394 0.3109 0.2930 0.0337 0.0083 0.0149 978 TYR A O \n2084 C CB . TYR A 283 ? 0.4294 0.3072 0.3105 0.0255 0.0300 0.0164 978 TYR A CB \n2085 C CG . TYR A 283 ? 0.4349 0.3075 0.3235 0.0218 0.0350 0.0196 978 TYR A CG \n2086 C CD1 . TYR A 283 ? 0.4124 0.2866 0.3052 0.0161 0.0463 0.0210 978 TYR A CD1 \n2087 C CD2 . TYR A 283 ? 0.4843 0.3496 0.3751 0.0239 0.0286 0.0213 978 TYR A CD2 \n2088 C CE1 . TYR A 283 ? 0.4396 0.3068 0.3379 0.0108 0.0509 0.0239 978 TYR A CE1 \n2089 C CE2 . TYR A 283 ? 0.5012 0.3573 0.3962 0.0202 0.0334 0.0240 978 TYR A CE2 \n2090 C CZ . TYR A 283 ? 0.5396 0.3959 0.4379 0.0128 0.0444 0.0252 978 TYR A CZ \n2091 O OH . TYR A 283 ? 0.5555 0.4011 0.4572 0.0073 0.0492 0.0276 978 TYR A OH \n2092 N N . LEU A 284 ? 0.4455 0.3091 0.2810 0.0323 0.0241 0.0155 979 LEU A N \n2093 C CA . LEU A 284 ? 0.4542 0.3159 0.2773 0.0340 0.0174 0.0115 979 LEU A CA \n2094 C C . LEU A 284 ? 0.5019 0.3485 0.2967 0.0359 0.0203 0.0143 979 LEU A C \n2095 O O . LEU A 284 ? 0.5087 0.3509 0.2967 0.0358 0.0319 0.0166 979 LEU A O \n2096 C CB . LEU A 284 ? 0.4501 0.3209 0.2835 0.0334 0.0207 0.0054 979 LEU A CB \n2097 C CG . LEU A 284 ? 0.4114 0.2975 0.2708 0.0316 0.0183 0.0022 979 LEU A CG \n2098 C CD1 . LEU A 284 ? 0.4391 0.3319 0.3050 0.0323 0.0227 -0.0025 979 LEU A CD1 \n2099 C CD2 . LEU A 284 ? 0.4297 0.3198 0.2946 0.0310 0.0062 0.0009 979 LEU A CD2 \n2100 N N . VAL A 285 ? 0.4967 0.3367 0.2753 0.0371 0.0098 0.0137 980 VAL A N \n2101 C CA . VAL A 285 ? 0.5063 0.3307 0.2541 0.0389 0.0102 0.0160 980 VAL A CA \n2102 C C . VAL A 285 ? 0.5391 0.3595 0.2741 0.0385 0.0079 0.0088 980 VAL A C \n2103 O O . VAL A 285 ? 0.5710 0.3933 0.3046 0.0367 -0.0040 0.0051 980 VAL A O \n2104 C CB . VAL A 285 ? 0.5392 0.3581 0.2758 0.0408 -0.0011 0.0211 980 VAL A CB \n2105 C CG1 . VAL A 285 ? 0.6095 0.4121 0.3117 0.0427 -0.0020 0.0235 980 VAL A CG1 \n2106 C CG2 . VAL A 285 ? 0.6008 0.4200 0.3492 0.0419 0.0019 0.0281 980 VAL A CG2 \n2107 N N . ILE A 286 ? 0.5440 0.3595 0.2709 0.0400 0.0198 0.0067 981 ILE A N \n2108 C CA . ILE A 286 ? 0.5818 0.3905 0.2962 0.0407 0.0200 -0.0006 981 ILE A CA \n2109 C C . ILE A 286 ? 0.6644 0.4563 0.3466 0.0436 0.0268 -0.0003 981 ILE A C \n2110 O O . ILE A 286 ? 0.6499 0.4409 0.3291 0.0461 0.0400 0.0034 981 ILE A O \n2111 C CB . ILE A 286 ? 0.5901 0.4085 0.3245 0.0418 0.0281 -0.0046 981 ILE A CB \n2112 C CG1 . ILE A 286 ? 0.5864 0.4203 0.3493 0.0387 0.0206 -0.0054 981 ILE A CG1 \n2113 C CG2 . ILE A 286 ? 0.6495 0.4566 0.3679 0.0440 0.0294 -0.0116 981 ILE A CG2 \n2114 C CD1 . ILE A 286 ? 0.5163 0.3624 0.3012 0.0401 0.0284 -0.0075 981 ILE A CD1 \n2115 N N . GLN A 287 ? 0.7024 0.4815 0.3606 0.0427 0.0179 -0.0044 982 GLN A N \n2116 C CA . GLN A 287 ? 0.7658 0.5267 0.3894 0.0455 0.0230 -0.0058 982 GLN A CA \n2117 C C . GLN A 287 ? 0.7379 0.4957 0.3594 0.0503 0.0390 -0.0095 982 GLN A C \n2118 O O . GLN A 287 ? 0.7719 0.5314 0.4034 0.0510 0.0394 -0.0156 982 GLN A O \n2119 C CB . GLN A 287 ? 0.8214 0.5701 0.4227 0.0423 0.0095 -0.0122 982 GLN A CB \n2120 C CG . GLN A 287 ? 0.9186 0.6752 0.5262 0.0377 -0.0078 -0.0097 982 GLN A CG \n2121 C CD . GLN A 287 ? 1.0552 0.8022 0.6421 0.0329 -0.0215 -0.0165 982 GLN A CD \n2122 O OE1 . GLN A 287 ? 1.0887 0.8456 0.6912 0.0274 -0.0332 -0.0194 982 GLN A OE1 \n2123 N NE2 . GLN A 287 ? 1.1184 0.8463 0.6697 0.0343 -0.0199 -0.0193 982 GLN A NE2 \n2124 N N . GLY A 288 ? 1.3145 0.6135 0.5013 0.1949 0.0136 -0.1764 983 GLY A N \n2125 C CA . GLY A 288 ? 1.2733 0.5926 0.4559 0.2055 0.0634 -0.1509 983 GLY A CA \n2126 C C . GLY A 288 ? 1.1461 0.5641 0.4557 0.1404 0.0963 -0.1262 983 GLY A C \n2127 O O . GLY A 288 ? 1.1007 0.5601 0.4507 0.1365 0.1121 -0.1168 983 GLY A O \n2128 N N . ASP A 289 ? 1.0722 0.5157 0.4333 0.0946 0.1013 -0.1167 984 ASP A N \n2129 C CA . ASP A 289 ? 1.0025 0.5144 0.4668 0.0354 0.1149 -0.0984 984 ASP A CA \n2130 C C . ASP A 289 ? 1.0311 0.5804 0.5368 0.0308 0.1643 -0.0565 984 ASP A C \n2131 O O . ASP A 289 ? 0.9767 0.5853 0.5613 0.0029 0.1616 -0.0527 984 ASP A O \n2132 C CB . ASP A 289 ? 0.9767 0.4693 0.4447 0.0045 0.1138 -0.0900 984 ASP A CB \n2133 C CG . ASP A 289 ? 0.9178 0.4490 0.4620 -0.0467 0.0959 -0.0912 984 ASP A CG \n2134 O OD1 . ASP A 289 ? 0.8124 0.3948 0.4200 -0.0650 0.0950 -0.0884 984 ASP A OD1 \n2135 O OD2 . ASP A 289 ? 0.8809 0.3791 0.4065 -0.0616 0.0816 -0.0952 984 ASP A OD2 \n2136 N N . GLU A 290 ? 1.1391 0.6526 0.5928 0.0647 0.2125 -0.0206 985 GLU A N \n2137 C CA . GLU A 290 ? 1.1797 0.7315 0.6883 0.0672 0.2743 0.0384 985 GLU A CA \n2138 C C . GLU A 290 ? 1.1615 0.7556 0.6930 0.0908 0.2890 0.0428 985 GLU A C \n2139 O O . GLU A 290 ? 1.1182 0.7825 0.7588 0.0618 0.3158 0.0825 985 GLU A O \n2140 C CB . GLU A 290 ? 1.2945 0.7844 0.7159 0.1232 0.3324 0.0784 985 GLU A CB \n2141 C CG . GLU A 290 ? 1.3684 0.8930 0.8873 0.0947 0.3907 0.1536 985 GLU A CG \n2142 C CD . GLU A 290 ? 1.3934 0.8897 0.9327 0.0453 0.3657 0.1536 985 GLU A CD \n2143 O OE1 . GLU A 290 ? 1.3684 0.8605 0.9111 0.0047 0.3006 0.1023 985 GLU A OE1 \n2144 O OE2 . GLU A 290 ? 1.4583 0.9310 1.0068 0.0521 0.4153 0.2096 985 GLU A OE2 \n2145 N N . ARG A 291 ? 1.2126 0.7580 0.6443 0.1435 0.2640 0.0027 986 ARG A N \n2146 C CA . ARG A 291 ? 1.2635 0.8152 0.6704 0.1892 0.2849 0.0097 986 ARG A CA \n2147 C C . ARG A 291 ? 1.1950 0.7909 0.6604 0.1577 0.2326 -0.0303 986 ARG A C \n2148 O O . ARG A 291 ? 1.2327 0.7933 0.6328 0.2036 0.2170 -0.0517 986 ARG A O \n2149 C CB . ARG A 291 ? 1.4245 0.8631 0.6547 0.2833 0.2886 -0.0046 986 ARG A CB \n2150 C CG . ARG A 291 ? 1.5778 0.9625 0.7267 0.3383 0.3609 0.0471 986 ARG A CG \n2151 C CD . ARG A 291 ? 1.7738 1.0158 0.7176 0.4304 0.3361 0.0137 986 ARG A CD \n2152 N NE . ARG A 291 ? 1.8345 1.0352 0.7530 0.4038 0.2663 -0.0342 986 ARG A NE \n2153 C CZ . ARG A 291 ? 1.9419 1.0226 0.7091 0.4650 0.2108 -0.0771 986 ARG A CZ \n2154 N NH1 . ARG A 291 ? 2.1592 1.1278 0.7601 0.5622 0.2102 -0.0846 986 ARG A NH1 \n2155 N NH2 . ARG A 291 ? 1.9074 0.9715 0.6845 0.4341 0.1508 -0.1122 986 ARG A NH2 \n2156 N N . MET A 292 ? 1.0882 0.7488 0.6656 0.0857 0.2055 -0.0386 987 MET A N \n2157 C CA . MET A 292 ? 1.0364 0.7320 0.6643 0.0589 0.1595 -0.0739 987 MET A CA \n2158 C C . MET A 292 ? 0.9850 0.7580 0.7102 0.0314 0.1792 -0.0495 987 MET A C \n2159 O O . MET A 292 ? 0.9722 0.7903 0.7738 0.0014 0.2084 -0.0084 987 MET A O \n2160 C CB . MET A 292 ? 0.9705 0.6667 0.6293 0.0166 0.1127 -0.1041 987 MET A CB \n2161 C CG . MET A 292 ? 1.0099 0.6395 0.5929 0.0474 0.0752 -0.1362 987 MET A CG \n2162 S SD . MET A 292 ? 0.9520 0.5883 0.5776 0.0091 0.0409 -0.1532 987 MET A SD \n2163 C CE . MET A 292 ? 0.9919 0.5584 0.5501 0.0532 -0.0078 -0.1828 987 MET A CE \n2164 N N . HIS A 293 ? 0.9602 0.7446 0.6889 0.0409 0.1564 -0.0735 988 HIS A N \n2165 C CA . HIS A 293 ? 0.9210 0.7730 0.7299 0.0242 0.1718 -0.0541 988 HIS A CA \n2166 C C . HIS A 293 ? 0.8445 0.7117 0.6824 0.0042 0.1271 -0.0909 988 HIS A C \n2167 O O . HIS A 293 ? 0.8725 0.6955 0.6564 0.0315 0.0974 -0.1221 988 HIS A O \n2168 C CB . HIS A 293 ? 1.0057 0.8540 0.7742 0.0836 0.2224 -0.0219 988 HIS A CB \n2169 C CG . HIS A 293 ? 1.1617 0.9211 0.7954 0.1502 0.2057 -0.0534 988 HIS A CG \n2170 N ND1 . HIS A 293 ? 1.2872 0.9611 0.8052 0.1983 0.2095 -0.0585 988 HIS A ND1 \n2171 C CD2 . HIS A 293 ? 1.2136 0.9418 0.8022 0.1793 0.1759 -0.0827 988 HIS A CD2 \n2172 C CE1 . HIS A 293 ? 1.4031 0.9901 0.8060 0.2555 0.1750 -0.0922 988 HIS A CE1 \n2173 N NE2 . HIS A 293 ? 1.3455 0.9634 0.7923 0.2430 0.1533 -0.1068 988 HIS A NE2 \n2174 N N . LEU A 294 ? 0.7529 0.6736 0.6754 -0.0411 0.1180 -0.0846 989 LEU A N \n2175 C CA . LEU A 294 ? 0.6797 0.6148 0.6296 -0.0552 0.0868 -0.1106 989 LEU A CA \n2176 C C . LEU A 294 ? 0.6589 0.6394 0.6487 -0.0478 0.1012 -0.0965 989 LEU A C \n2177 O O . LEU A 294 ? 0.6560 0.6806 0.6987 -0.0559 0.1272 -0.0610 989 LEU A O \n2178 C CB . LEU A 294 ? 0.6324 0.5716 0.6164 -0.0955 0.0633 -0.1183 989 LEU A CB \n2179 C CG . LEU A 294 ? 0.5895 0.4848 0.5351 -0.0971 0.0492 -0.1327 989 LEU A CG \n2180 C CD1 . LEU A 294 ? 0.6648 0.5497 0.6208 -0.1263 0.0373 -0.1291 989 LEU A CD1 \n2181 C CD2 . LEU A 294 ? 0.5609 0.4373 0.4980 -0.0798 0.0269 -0.1560 989 LEU A CD2 \n2182 N N . PRO A 295 ? 0.6390 0.6098 0.6148 -0.0323 0.0827 -0.1197 990 PRO A N \n2183 C CA . PRO A 295 ? 0.6305 0.6363 0.6312 -0.0184 0.0955 -0.1094 990 PRO A CA \n2184 C C . PRO A 295 ? 0.5805 0.6460 0.6651 -0.0551 0.0950 -0.0910 990 PRO A C \n2185 O O . PRO A 295 ? 0.5203 0.5806 0.6239 -0.0871 0.0685 -0.1038 990 PRO A O \n2186 C CB . PRO A 295 ? 0.6214 0.5941 0.5999 -0.0086 0.0623 -0.1417 990 PRO A CB \n2187 C CG . PRO A 295 ? 0.6667 0.5801 0.5978 0.0008 0.0365 -0.1625 990 PRO A CG \n2188 C CD . PRO A 295 ? 0.6417 0.5666 0.5881 -0.0260 0.0466 -0.1519 990 PRO A CD \n2189 N N . SER A 296 ? 0.5689 0.6828 0.6979 -0.0431 0.1224 -0.0582 991 SER A N \n2190 C CA . SER A 296 ? 0.5310 0.7004 0.7490 -0.0726 0.1104 -0.0393 991 SER A CA \n2191 C C . SER A 296 ? 0.4892 0.6594 0.6984 -0.0653 0.0910 -0.0637 991 SER A C \n2192 O O . SER A 296 ? 0.4747 0.6067 0.6218 -0.0399 0.0897 -0.0893 991 SER A O \n2193 C CB . SER A 296 ? 0.5615 0.7923 0.8533 -0.0585 0.1508 0.0153 991 SER A CB \n2194 O OG . SER A 296 ? 0.6406 0.8703 0.8841 -0.0017 0.1893 0.0228 991 SER A OG \n2195 N N . PRO A 297 ? 0.4644 0.6694 0.7358 -0.0871 0.0691 -0.0552 992 PRO A N \n2196 C CA . PRO A 297 ? 0.4650 0.6694 0.7228 -0.0730 0.0580 -0.0735 992 PRO A CA \n2197 C C . PRO A 297 ? 0.4948 0.7051 0.7220 -0.0280 0.0892 -0.0701 992 PRO A C \n2198 O O . PRO A 297 ? 0.4960 0.6676 0.6723 -0.0121 0.0795 -0.0973 992 PRO A O \n2199 C CB . PRO A 297 ? 0.4588 0.7040 0.7934 -0.0943 0.0316 -0.0548 992 PRO A CB \n2200 C CG . PRO A 297 ? 0.4916 0.7211 0.8527 -0.1310 0.0035 -0.0473 992 PRO A CG \n2201 C CD . PRO A 297 ? 0.4947 0.7167 0.8351 -0.1265 0.0379 -0.0373 992 PRO A CD \n2202 N N . THR A 298 ? 0.5357 0.7850 0.7907 -0.0030 0.1272 -0.0327 993 THR A N \n2203 C CA . THR A 298 ? 0.5866 0.8261 0.7896 0.0545 0.1604 -0.0256 993 THR A CA \n2204 C C . THR A 298 ? 0.6336 0.7846 0.7170 0.0884 0.1569 -0.0581 993 THR A C \n2205 O O . THR A 298 ? 0.6818 0.7879 0.6975 0.1279 0.1528 -0.0751 993 THR A O \n2206 C CB . THR A 298 ? 0.6441 0.9457 0.9040 0.0875 0.2160 0.0352 993 THR A CB \n2207 O OG1 . THR A 298 ? 0.6969 0.9946 0.9600 0.0858 0.2423 0.0603 993 THR A OG1 \n2208 C CG2 . THR A 298 ? 0.5914 0.9822 0.9906 0.0562 0.2056 0.0700 993 THR A CG2 \n2209 N N . ASP A 299 ? 0.6086 0.7265 0.6656 0.0737 0.1499 -0.0672 994 ASP A N \n2210 C CA . ASP A 299 ? 0.6790 0.7073 0.6303 0.1046 0.1331 -0.0973 994 ASP A CA \n2211 C C . ASP A 299 ? 0.6303 0.6186 0.5811 0.0706 0.0802 -0.1375 994 ASP A C \n2212 O O . ASP A 299 ? 0.6673 0.5806 0.5526 0.0922 0.0490 -0.1633 994 ASP A O \n2213 C CB . ASP A 299 ? 0.7233 0.7304 0.6365 0.1210 0.1589 -0.0797 994 ASP A CB \n2214 C CG . ASP A 299 ? 0.8372 0.8398 0.7003 0.1884 0.2178 -0.0395 994 ASP A CG \n2215 O OD1 . ASP A 299 ? 0.9095 0.8991 0.7324 0.2348 0.2312 -0.0355 994 ASP A OD1 \n2216 O OD2 . ASP A 299 ? 0.9013 0.9085 0.7604 0.2010 0.2560 -0.0074 994 ASP A OD2 \n2217 N N . SER A 300 ? 0.5473 0.5791 0.5717 0.0230 0.0685 -0.1383 995 SER A N \n2218 C CA . SER A 300 ? 0.5013 0.5063 0.5403 -0.0033 0.0353 -0.1608 995 SER A CA \n2219 C C . SER A 300 ? 0.5255 0.5036 0.5646 0.0070 0.0130 -0.1756 995 SER A C \n2220 O O . SER A 300 ? 0.4948 0.5022 0.5586 0.0055 0.0210 -0.1697 995 SER A O \n2221 C CB . SER A 300 ? 0.4720 0.5131 0.5619 -0.0409 0.0365 -0.1524 995 SER A CB \n2222 O OG . SER A 300 ? 0.4478 0.4652 0.5506 -0.0538 0.0199 -0.1629 995 SER A OG \n2223 N N . ASN A 301 ? 0.5562 0.4739 0.5730 0.0167 -0.0212 -0.1932 996 ASN A N \n2224 C CA . ASN A 301 ? 0.5712 0.4565 0.6110 0.0175 -0.0519 -0.2024 996 ASN A CA \n2225 C C . ASN A 301 ? 0.4977 0.4253 0.6124 -0.0117 -0.0382 -0.1881 996 ASN A C \n2226 O O . ASN A 301 ? 0.4401 0.3686 0.5700 -0.0070 -0.0373 -0.1852 996 ASN A O \n2227 C CB . ASN A 301 ? 0.6456 0.4641 0.6885 0.0180 -0.1044 -0.2168 996 ASN A CB \n2228 C CG . ASN A 301 ? 0.7974 0.5355 0.7349 0.0618 -0.1334 -0.2370 996 ASN A CG \n2229 O OD1 . ASN A 301 ? 0.9455 0.6674 0.8047 0.1011 -0.1124 -0.2382 996 ASN A OD1 \n2230 N ND2 . ASN A 301 ? 0.8714 0.5506 0.8007 0.0627 -0.1830 -0.2506 996 ASN A ND2 \n2231 N N . PHE A 302 ? 0.4516 0.4020 0.5983 -0.0338 -0.0258 -0.1780 997 PHE A N \n2232 C CA . PHE A 302 ? 0.4193 0.3900 0.6104 -0.0465 -0.0068 -0.1605 997 PHE A CA \n2233 C C . PHE A 302 ? 0.4129 0.4110 0.5815 -0.0425 0.0137 -0.1571 997 PHE A C \n2234 O O . PHE A 302 ? 0.4231 0.4187 0.6048 -0.0353 0.0217 -0.1490 997 PHE A O \n2235 C CB . PHE A 302 ? 0.4300 0.4037 0.6328 -0.0583 0.0033 -0.1507 997 PHE A CB \n2236 C CG . PHE A 302 ? 0.3780 0.3517 0.6167 -0.0549 0.0271 -0.1256 997 PHE A CG \n2237 C CD1 . PHE A 302 ? 0.3738 0.3463 0.5694 -0.0453 0.0500 -0.1193 997 PHE A CD1 \n2238 C CD2 . PHE A 302 ? 0.4310 0.3990 0.7465 -0.0553 0.0257 -0.1031 997 PHE A CD2 \n2239 C CE1 . PHE A 302 ? 0.3547 0.3089 0.5547 -0.0253 0.0803 -0.0923 997 PHE A CE1 \n2240 C CE2 . PHE A 302 ? 0.4277 0.3973 0.7785 -0.0407 0.0637 -0.0669 997 PHE A CE2 \n2241 C CZ . PHE A 302 ? 0.3844 0.3414 0.6630 -0.0203 0.0957 -0.0621 997 PHE A CZ \n2242 N N . TYR A 303 ? 0.3873 0.4091 0.5300 -0.0465 0.0189 -0.1595 998 TYR A N \n2243 C CA . TYR A 303 ? 0.3758 0.4250 0.5153 -0.0454 0.0236 -0.1544 998 TYR A CA \n2244 C C . TYR A 303 ? 0.4102 0.4667 0.5507 -0.0257 0.0247 -0.1562 998 TYR A C \n2245 O O . TYR A 303 ? 0.4179 0.4767 0.5595 -0.0196 0.0252 -0.1530 998 TYR A O \n2246 C CB . TYR A 303 ? 0.3706 0.4513 0.5154 -0.0555 0.0247 -0.1470 998 TYR A CB \n2247 C CG . TYR A 303 ? 0.3575 0.4693 0.5267 -0.0614 0.0150 -0.1363 998 TYR A CG \n2248 C CD1 . TYR A 303 ? 0.3474 0.4447 0.5156 -0.0803 -0.0075 -0.1339 998 TYR A CD1 \n2249 C CD2 . TYR A 303 ? 0.3729 0.5200 0.5643 -0.0450 0.0207 -0.1280 998 TYR A CD2 \n2250 C CE1 . TYR A 303 ? 0.4338 0.5476 0.6305 -0.0871 -0.0349 -0.1254 998 TYR A CE1 \n2251 C CE2 . TYR A 303 ? 0.3895 0.5686 0.6205 -0.0513 0.0030 -0.1153 998 TYR A CE2 \n2252 C CZ . TYR A 303 ? 0.4262 0.5874 0.6641 -0.0746 -0.0302 -0.1147 998 TYR A CZ \n2253 O OH . TYR A 303 ? 0.4657 0.6478 0.7493 -0.0823 -0.0656 -0.1032 998 TYR A OH \n2254 N N . ARG A 304 ? 0.3805 0.4282 0.5046 -0.0089 0.0235 -0.1620 999 ARG A N \n2255 C CA . ARG A 304 ? 0.4614 0.4995 0.5687 0.0173 0.0226 -0.1653 999 ARG A CA \n2256 C C . ARG A 304 ? 0.4734 0.4771 0.5963 0.0155 0.0106 -0.1690 999 ARG A C \n2257 O O . ARG A 304 ? 0.4777 0.4846 0.5982 0.0285 0.0149 -0.1664 999 ARG A O \n2258 C CB . ARG A 304 ? 0.5209 0.5220 0.5767 0.0470 0.0175 -0.1736 999 ARG A CB \n2259 C CG . ARG A 304 ? 0.6572 0.6909 0.6935 0.0668 0.0457 -0.1575 999 ARG A CG \n2260 C CD . ARG A 304 ? 0.8371 0.8030 0.7924 0.1043 0.0389 -0.1681 999 ARG A CD \n2261 N NE . ARG A 304 ? 0.9757 0.9597 0.8940 0.1460 0.0804 -0.1433 999 ARG A NE \n2262 C CZ . ARG A 304 ? 1.0744 1.0361 0.9324 0.2027 0.1006 -0.1342 999 ARG A CZ \n2263 N NH1 . ARG A 304 ? 1.1279 1.1123 0.9624 0.2470 0.1520 -0.0989 999 ARG A NH1 \n2264 N NH2 . ARG A 304 ? 1.1295 1.0431 0.9510 0.2200 0.0741 -0.1545 999 ARG A NH2 \n2265 N N . ALA A 305 ? 0.4793 0.4525 0.6284 0.0008 -0.0029 -0.1692 1000 ALA A N \n2266 C CA . ALA A 305 ? 0.5254 0.4714 0.7195 -0.0032 -0.0096 -0.1587 1000 ALA A CA \n2267 C C . ALA A 305 ? 0.5373 0.5026 0.7390 -0.0003 0.0201 -0.1417 1000 ALA A C \n2268 O O . ALA A 305 ? 0.5697 0.5185 0.7840 0.0104 0.0252 -0.1322 1000 ALA A O \n2269 C CB . ALA A 305 ? 0.4741 0.4013 0.7232 -0.0208 -0.0250 -0.1497 1000 ALA A CB \n2270 N N . LEU A 306 ? 0.5071 0.4937 0.6891 -0.0052 0.0351 -0.1386 1001 LEU A N \n2271 C CA . LEU A 306 ? 0.5491 0.5308 0.7043 0.0083 0.0526 -0.1282 1001 LEU A CA \n2272 C C . LEU A 306 ? 0.5952 0.5947 0.7218 0.0206 0.0436 -0.1382 1001 LEU A C \n2273 O O . LEU A 306 ? 0.6379 0.6204 0.7514 0.0398 0.0515 -0.1320 1001 LEU A O \n2274 C CB . LEU A 306 ? 0.5333 0.5071 0.6591 0.0046 0.0575 -0.1250 1001 LEU A CB \n2275 C CG . LEU A 306 ? 0.5039 0.4490 0.6416 0.0140 0.0842 -0.1009 1001 LEU A CG \n2276 C CD1 . LEU A 306 ? 0.5557 0.5135 0.7664 -0.0043 0.0804 -0.0937 1001 LEU A CD1 \n2277 C CD2 . LEU A 306 ? 0.5199 0.4378 0.5966 0.0216 0.0862 -0.1013 1001 LEU A CD2 \n2278 N N . MET A 307 ? 0.5926 0.6288 0.7187 0.0124 0.0304 -0.1476 1002 MET A N \n2279 C CA . MET A 307 ? 0.6218 0.6885 0.7446 0.0223 0.0205 -0.1475 1002 MET A CA \n2280 C C . MET A 307 ? 0.6421 0.7265 0.7687 0.0431 0.0255 -0.1482 1002 MET A C \n2281 O O . MET A 307 ? 0.6739 0.7717 0.7979 0.0591 0.0209 -0.1450 1002 MET A O \n2282 C CB . MET A 307 ? 0.5940 0.6983 0.7402 0.0038 0.0056 -0.1431 1002 MET A CB \n2283 C CG . MET A 307 ? 0.5970 0.6676 0.7203 -0.0109 -0.0098 -0.1451 1002 MET A CG \n2284 S SD . MET A 307 ? 0.6959 0.6970 0.7501 0.0162 -0.0159 -0.1476 1002 MET A SD \n2285 C CE . MET A 307 ? 0.7618 0.7150 0.7715 0.0066 -0.0511 -0.1521 1002 MET A CE \n2286 N N . ASP A 308 ? 0.6781 0.7516 0.7991 0.0489 0.0305 -0.1532 1003 ASP A N \n2287 C CA . ASP A 308 ? 0.7409 0.8090 0.8389 0.0799 0.0343 -0.1551 1003 ASP A CA \n2288 C C . ASP A 308 ? 0.7869 0.7964 0.8679 0.0890 0.0251 -0.1629 1003 ASP A C \n2289 O O . ASP A 308 ? 0.8012 0.8069 0.8779 0.1013 0.0287 -0.1592 1003 ASP A O \n2290 C CB . ASP A 308 ? 0.7846 0.8469 0.8564 0.0963 0.0402 -0.1562 1003 ASP A CB \n2291 C CG . ASP A 308 ? 0.7886 0.9133 0.8936 0.0890 0.0577 -0.1369 1003 ASP A CG \n2292 O OD1 . ASP A 308 ? 0.8084 0.9725 0.9614 0.0613 0.0511 -0.1283 1003 ASP A OD1 \n2293 O OD2 . ASP A 308 ? 0.8693 0.9937 0.9479 0.1152 0.0761 -0.1277 1003 ASP A OD2 \n2294 N N . VAL A 315 ? 0.7190 0.6410 0.9948 0.1515 -0.0704 -0.1047 1010 VAL A N \n2295 C CA . VAL A 315 ? 0.6996 0.7046 0.9981 0.2153 -0.0296 -0.1287 1010 VAL A CA \n2296 C C . VAL A 315 ? 0.5851 0.7162 0.8491 0.1793 0.0008 -0.0849 1010 VAL A C \n2297 O O . VAL A 315 ? 0.5810 0.7924 0.8322 0.1985 0.0570 -0.1075 1010 VAL A O \n2298 C CB . VAL A 315 ? 0.7499 0.7450 1.1929 0.2807 -0.0495 -0.1039 1010 VAL A CB \n2299 C CG1 . VAL A 315 ? 0.8410 0.9292 1.3598 0.3623 0.0162 -0.1785 1010 VAL A CG1 \n2300 C CG2 . VAL A 315 ? 0.8258 0.6350 1.3085 0.2928 -0.1004 -0.1056 1010 VAL A CG2 \n2301 N N . VAL A 316 ? 0.5166 0.6550 0.7615 0.1184 -0.0249 -0.0293 1011 VAL A N \n2302 C CA . VAL A 316 ? 0.4647 0.6841 0.6860 0.0765 -0.0058 -0.0018 1011 VAL A CA \n2303 C C . VAL A 316 ? 0.4318 0.6131 0.5850 0.0316 -0.0072 -0.0076 1011 VAL A C \n2304 O O . VAL A 316 ? 0.4356 0.5896 0.5885 -0.0010 -0.0207 -0.0003 1011 VAL A O \n2305 C CB . VAL A 316 ? 0.4616 0.7491 0.7441 0.0542 -0.0400 0.0492 1011 VAL A CB \n2306 C CG1 . VAL A 316 ? 0.4546 0.7912 0.7016 -0.0108 -0.0308 0.0549 1011 VAL A CG1 \n2307 C CG2 . VAL A 316 ? 0.5115 0.8878 0.9334 0.1144 -0.0428 0.0496 1011 VAL A CG2 \n2308 N N . ASP A 317 ? 0.4405 0.6189 0.5437 0.0320 0.0128 -0.0170 1012 ASP A N \n2309 C CA . ASP A 317 ? 0.4740 0.6141 0.5548 0.0141 0.0020 -0.0244 1012 ASP A CA \n2310 C C . ASP A 317 ? 0.4431 0.5992 0.5481 -0.0338 0.0128 -0.0228 1012 ASP A C \n2311 O O . ASP A 317 ? 0.4459 0.6389 0.5530 -0.0649 0.0183 -0.0047 1012 ASP A O \n2312 C CB . ASP A 317 ? 0.5721 0.6713 0.5785 0.0254 0.0090 -0.0047 1012 ASP A CB \n2313 C CG . ASP A 317 ? 0.6726 0.7090 0.6867 0.0345 -0.0240 -0.0073 1012 ASP A CG \n2314 O OD1 . ASP A 317 ? 0.7734 0.8129 0.8292 0.0646 -0.0683 -0.0386 1012 ASP A OD1 \n2315 O OD2 . ASP A 317 ? 0.7944 0.7780 0.8015 0.0128 -0.0102 0.0167 1012 ASP A OD2 \n2316 N N . ALA A 318 ? 0.4114 0.5563 0.5433 -0.0427 0.0171 -0.0554 1013 ALA A N \n2317 C CA . ALA A 318 ? 0.4201 0.5752 0.5400 -0.0887 0.0470 -0.0825 1013 ALA A CA \n2318 C C . ALA A 318 ? 0.4899 0.6100 0.5848 -0.1115 0.0495 -0.0909 1013 ALA A C \n2319 O O . ALA A 318 ? 0.5291 0.6663 0.5765 -0.1645 0.0526 -0.1079 1013 ALA A O \n2320 C CB . ALA A 318 ? 0.4244 0.5934 0.6167 -0.0812 0.0781 -0.1389 1013 ALA A CB \n2321 N N . ASP A 319 ? 0.5321 0.5896 0.6430 -0.0823 0.0397 -0.0748 1014 ASP A N \n2322 C CA . ASP A 319 ? 0.6226 0.6129 0.7239 -0.1199 0.0453 -0.0693 1014 ASP A CA \n2323 C C . ASP A 319 ? 0.5970 0.6646 0.6975 -0.1764 0.0448 -0.0398 1014 ASP A C \n2324 O O . ASP A 319 ? 0.6587 0.7232 0.7680 -0.2406 0.0385 -0.0687 1014 ASP A O \n2325 C CB . ASP A 319 ? 0.7233 0.6058 0.8103 -0.0851 0.0324 -0.0213 1014 ASP A CB \n2326 C CG . ASP A 319 ? 0.8137 0.6253 0.9529 -0.0175 0.0037 -0.0512 1014 ASP A CG \n2327 O OD1 . ASP A 319 ? 0.8747 0.6670 0.9920 0.0376 -0.0409 -0.0102 1014 ASP A OD1 \n2328 O OD2 . ASP A 319 ? 0.8178 0.6042 1.0262 -0.0159 0.0222 -0.1254 1014 ASP A OD2 \n2329 N N . GLU A 320 ? 0.5407 0.6857 0.6524 -0.1496 0.0469 0.0025 1015 GLU A N \n2330 C CA . GLU A 320 ? 0.5245 0.7879 0.7036 -0.1792 0.0456 0.0241 1015 GLU A CA \n2331 C C . GLU A 320 ? 0.5173 0.8502 0.7074 -0.2017 -0.0073 0.0092 1015 GLU A C \n2332 O O . GLU A 320 ? 0.5194 0.9366 0.7715 -0.2527 -0.0414 0.0085 1015 GLU A O \n2333 C CB . GLU A 320 ? 0.5089 0.8318 0.7102 -0.1220 0.0733 0.0475 1015 GLU A CB \n2334 C CG . GLU A 320 ? 0.5582 1.0385 0.8974 -0.1232 0.0793 0.0563 1015 GLU A CG \n2335 C CD . GLU A 320 ? 0.6845 1.2425 1.1078 -0.1894 0.1358 0.0725 1015 GLU A CD \n2336 O OE1 . GLU A 320 ? 0.8009 1.2555 1.1322 -0.2262 0.1840 0.0959 1015 GLU A OE1 \n2337 O OE2 . GLU A 320 ? 0.6698 1.3955 1.2684 -0.2079 0.1276 0.0693 1015 GLU A OE2 \n2338 N N . TYR A 321 ? 0.4982 0.7968 0.6228 -0.1740 -0.0199 0.0036 1016 TYR A N \n2339 C CA . TYR A 321 ? 0.5728 0.9011 0.6373 -0.2033 -0.0675 0.0129 1016 TYR A CA \n2340 C C . TYR A 321 ? 0.7059 1.0180 0.6873 -0.2784 -0.0784 -0.0409 1016 TYR A C \n2341 O O . TYR A 321 ? 0.7910 1.1630 0.7340 -0.3233 -0.1466 -0.0333 1016 TYR A O \n2342 C CB . TYR A 321 ? 0.5731 0.8478 0.5729 -0.1820 -0.0514 0.0274 1016 TYR A CB \n2343 C CG . TYR A 321 ? 0.6933 0.9661 0.5685 -0.2280 -0.0883 0.0616 1016 TYR A CG \n2344 C CD1 . TYR A 321 ? 0.8197 1.0613 0.5593 -0.2854 -0.0393 0.0187 1016 TYR A CD1 \n2345 C CD2 . TYR A 321 ? 0.7455 1.0444 0.6296 -0.2102 -0.1707 0.1389 1016 TYR A CD2 \n2346 C CE1 . TYR A 321 ? 0.9709 1.2003 0.5285 -0.3427 -0.0625 0.0607 1016 TYR A CE1 \n2347 C CE2 . TYR A 321 ? 0.9051 1.1751 0.6257 -0.2555 -0.2236 0.1979 1016 TYR A CE2 \n2348 C CZ . TYR A 321 ? 1.0416 1.2732 0.5702 -0.3310 -0.1646 0.1630 1016 TYR A CZ \n2349 O OH . TYR A 321 ? 1.2663 1.4598 0.5689 -0.3904 -0.2062 0.2310 1016 TYR A OH \n2350 N N . LEU A 322 ? 0.7555 0.9818 0.7134 -0.2857 -0.0231 -0.1035 1017 LEU A N \n2351 C CA . LEU A 322 ? 0.9250 1.1021 0.8178 -0.3497 -0.0202 -0.1870 1017 LEU A CA \n2352 C C . LEU A 322 ? 0.9488 1.0930 0.9395 -0.3858 -0.0328 -0.1965 1017 LEU A C \n2353 O O . LEU A 322 ? 1.0989 1.2503 1.0749 -0.4646 -0.0745 -0.2454 1017 LEU A O \n2354 C CB . LEU A 322 ? 0.9952 1.0892 0.8539 -0.3269 0.0538 -0.2664 1017 LEU A CB \n2355 C CG . LEU A 322 ? 1.0816 1.2119 0.8215 -0.3398 0.0997 -0.2916 1017 LEU A CG \n2356 C CD1 . LEU A 322 ? 0.9905 1.1568 0.8022 -0.2875 0.1248 -0.2275 1017 LEU A CD1 \n2357 C CD2 . LEU A 322 ? 1.2371 1.3129 0.9450 -0.3489 0.1810 -0.4240 1017 LEU A CD2 \n# \nloop_\n_pdbx_poly_seq_scheme.asym_id \n_pdbx_poly_seq_scheme.entity_id \n_pdbx_poly_seq_scheme.seq_id \n_pdbx_poly_seq_scheme.mon_id \n_pdbx_poly_seq_scheme.ndb_seq_num \n_pdbx_poly_seq_scheme.pdb_seq_num \n_pdbx_poly_seq_scheme.auth_seq_num \n_pdbx_poly_seq_scheme.pdb_mon_id \n_pdbx_poly_seq_scheme.auth_mon_id \n_pdbx_poly_seq_scheme.pdb_strand_id \n_pdbx_poly_seq_scheme.pdb_ins_code \n_pdbx_poly_seq_scheme.hetero \nA 1 1 GLY 1 696 ? ? ? A . n \nA 1 2 GLU 2 697 ? ? ? A . n \nA 1 3 ALA 3 698 ? ? ? A . n \nA 1 4 PRO 4 699 ? ? ? A . n \nA 1 5 ASN 5 700 ? ? ? A . n \nA 1 6 GLN 6 701 701 GLN GLN A . n \nA 1 7 ALA 7 702 702 ALA ALA A . n \nA 1 8 LEU 8 703 703 LEU LEU A . n \nA 1 9 LEU 9 704 704 LEU LEU A . n \nA 1 10 ARG 10 705 705 ARG ARG A . n \nA 1 11 ILE 11 706 706 ILE ILE A . n \nA 1 12 LEU 12 707 707 LEU LEU A . n \nA 1 13 LYS 13 708 708 LYS LYS A . n \nA 1 14 GLU 14 709 709 GLU GLU A . n \nA 1 15 THR 15 710 710 THR THR A . n \nA 1 16 GLU 16 711 711 GLU GLU A . n \nA 1 17 PHE 17 712 712 PHE PHE A . n \nA 1 18 LYS 18 713 713 LYS LYS A . n \nA 1 19 LYS 19 714 714 LYS LYS A . n \nA 1 20 ILE 20 715 715 ILE ILE A . n \nA 1 21 LYS 21 716 716 LYS LYS A . n \nA 1 22 VAL 22 717 717 VAL VAL A . n \nA 1 23 LEU 23 718 718 LEU LEU A . n \nA 1 24 GLY 24 719 719 GLY GLY A . n \nA 1 25 SER 25 720 720 SER SER A . n \nA 1 26 GLY 26 721 721 GLY GLY A . n \nA 1 27 ALA 27 722 722 ALA ALA A . n \nA 1 28 PHE 28 723 723 PHE PHE A . n \nA 1 29 GLY 29 724 724 GLY GLY A . n \nA 1 30 THR 30 725 725 THR THR A . n \nA 1 31 VAL 31 726 726 VAL VAL A . n \nA 1 32 TYR 32 727 727 TYR TYR A . n \nA 1 33 LYS 33 728 728 LYS LYS A . n \nA 1 34 GLY 34 729 729 GLY GLY A . n \nA 1 35 LEU 35 730 730 LEU LEU A . n \nA 1 36 TRP 36 731 731 TRP TRP A . n \nA 1 37 ILE 37 732 732 ILE ILE A . n \nA 1 38 PRO 38 733 733 PRO PRO A . n \nA 1 39 GLU 39 734 ? ? ? A . n \nA 1 40 GLY 40 735 ? ? ? A . n \nA 1 41 GLU 41 736 ? ? ? A . n \nA 1 42 LYS 42 737 ? ? ? A . n \nA 1 43 VAL 43 738 738 VAL VAL A . n \nA 1 44 LYS 44 739 739 LYS LYS A . n \nA 1 45 ILE 45 740 740 ILE ILE A . n \nA 1 46 PRO 46 741 741 PRO PRO A . n \nA 1 47 VAL 47 742 742 VAL VAL A . n \nA 1 48 ALA 48 743 743 ALA ALA A . n \nA 1 49 ILE 49 744 744 ILE ILE A . n \nA 1 50 LYS 50 745 745 LYS LYS A . n \nA 1 51 GLU 51 746 746 GLU GLU A . n \nA 1 52 LEU 52 747 747 LEU LEU A . n \nA 1 53 ARG 53 748 ? ? ? A . n \nA 1 54 GLU 54 749 ? ? ? A . n \nA 1 55 ALA 55 750 ? ? ? A . n \nA 1 56 THR 56 751 ? ? ? A . n \nA 1 57 SER 57 752 ? ? ? A . n \nA 1 58 PRO 58 753 ? ? ? A . n \nA 1 59 LYS 59 754 ? ? ? A . n \nA 1 60 ALA 60 755 755 ALA ALA A . n \nA 1 61 ASN 61 756 756 ASN ASN A . n \nA 1 62 LYS 62 757 757 LYS LYS A . n \nA 1 63 GLU 63 758 758 GLU GLU A . n \nA 1 64 ILE 64 759 759 ILE ILE A . n \nA 1 65 LEU 65 760 760 LEU LEU A . n \nA 1 66 ASP 66 761 761 ASP ASP A . n \nA 1 67 GLU 67 762 762 GLU GLU A . n \nA 1 68 ALA 68 763 763 ALA ALA A . n \nA 1 69 TYR 69 764 764 TYR TYR A . n \nA 1 70 VAL 70 765 765 VAL VAL A . n \nA 1 71 MET 71 766 766 MET MET A . n \nA 1 72 ALA 72 767 767 ALA ALA A . n \nA 1 73 SER 73 768 768 SER SER A . n \nA 1 74 VAL 74 769 769 VAL VAL A . n \nA 1 75 ASP 75 770 770 ASP ASP A . n \nA 1 76 ASN 76 771 771 ASN ASN A . n \nA 1 77 PRO 77 772 772 PRO PRO A . n \nA 1 78 HIS 78 773 773 HIS HIS A . n \nA 1 79 VAL 79 774 774 VAL VAL A . n \nA 1 80 CYS 80 775 775 CYS CYS A . n \nA 1 81 ARG 81 776 776 ARG ARG A . n \nA 1 82 LEU 82 777 777 LEU LEU A . n \nA 1 83 LEU 83 778 778 LEU LEU A . n \nA 1 84 GLY 84 779 779 GLY GLY A . n \nA 1 85 ILE 85 780 780 ILE ILE A . n \nA 1 86 CYS 86 781 781 CYS CYS A . n \nA 1 87 LEU 87 782 782 LEU LEU A . n \nA 1 88 THR 88 783 783 THR THR A . n \nA 1 89 SER 89 784 784 SER SER A . n \nA 1 90 THR 90 785 785 THR THR A . n \nA 1 91 VAL 91 786 786 VAL VAL A . n \nA 1 92 GLN 92 787 787 GLN GLN A . n \nA 1 93 LEU 93 788 788 LEU LEU A . n \nA 1 94 ILE 94 789 789 ILE ILE A . n \nA 1 95 THR 95 790 790 THR THR A . n \nA 1 96 GLN 96 791 791 GLN GLN A . n \nA 1 97 LEU 97 792 792 LEU LEU A . n \nA 1 98 MET 98 793 793 MET MET A . n \nA 1 99 PRO 99 794 794 PRO PRO A . n \nA 1 100 PHE 100 795 795 PHE PHE A . n \nA 1 101 GLY 101 796 796 GLY GLY A . n \nA 1 102 CYS 102 797 797 CYS CYS A . n \nA 1 103 LEU 103 798 798 LEU LEU A . n \nA 1 104 LEU 104 799 799 LEU LEU A . n \nA 1 105 ASP 105 800 800 ASP ASP A . n \nA 1 106 TYR 106 801 801 TYR TYR A . n \nA 1 107 VAL 107 802 802 VAL VAL A . n \nA 1 108 ARG 108 803 803 ARG ARG A . n \nA 1 109 GLU 109 804 804 GLU GLU A . n \nA 1 110 HIS 110 805 805 HIS HIS A . n \nA 1 111 LYS 111 806 806 LYS LYS A . n \nA 1 112 ASP 112 807 807 ASP ASP A . n \nA 1 113 ASN 113 808 808 ASN ASN A . n \nA 1 114 ILE 114 809 809 ILE ILE A . n \nA 1 115 GLY 115 810 810 GLY GLY A . n \nA 1 116 SER 116 811 811 SER SER A . n \nA 1 117 GLN 117 812 812 GLN GLN A . n \nA 1 118 TYR 118 813 813 TYR TYR A . n \nA 1 119 LEU 119 814 814 LEU LEU A . n \nA 1 120 LEU 120 815 815 LEU LEU A . n \nA 1 121 ASN 121 816 816 ASN ASN A . n \nA 1 122 TRP 122 817 817 TRP TRP A . n \nA 1 123 CYS 123 818 818 CYS CYS A . n \nA 1 124 VAL 124 819 819 VAL VAL A . n \nA 1 125 GLN 125 820 820 GLN GLN A . n \nA 1 126 ILE 126 821 821 ILE ILE A . n \nA 1 127 ALA 127 822 822 ALA ALA A . n \nA 1 128 LYS 128 823 823 LYS LYS A . n \nA 1 129 GLY 129 824 824 GLY GLY A . n \nA 1 130 MET 130 825 825 MET MET A . n \nA 1 131 ASN 131 826 826 ASN ASN A . n \nA 1 132 TYR 132 827 827 TYR TYR A . n \nA 1 133 LEU 133 828 828 LEU LEU A . n \nA 1 134 GLU 134 829 829 GLU GLU A . n \nA 1 135 ASP 135 830 830 ASP ASP A . n \nA 1 136 ARG 136 831 831 ARG ARG A . n \nA 1 137 ARG 137 832 832 ARG ARG A . n \nA 1 138 LEU 138 833 833 LEU LEU A . n \nA 1 139 VAL 139 834 834 VAL VAL A . n \nA 1 140 HIS 140 835 835 HIS HIS A . n \nA 1 141 ARG 141 836 836 ARG ARG A . n \nA 1 142 ASP 142 837 837 ASP ASP A . n \nA 1 143 LEU 143 838 838 LEU LEU A . n \nA 1 144 ALA 144 839 839 ALA ALA A . n \nA 1 145 ALA 145 840 840 ALA ALA A . n \nA 1 146 ARG 146 841 841 ARG ARG A . n \nA 1 147 ASN 147 842 842 ASN ASN A . n \nA 1 148 VAL 148 843 843 VAL VAL A . n \nA 1 149 LEU 149 844 844 LEU LEU A . n \nA 1 150 VAL 150 845 845 VAL VAL A . n \nA 1 151 LYS 151 846 846 LYS LYS A . n \nA 1 152 THR 152 847 847 THR THR A . n \nA 1 153 PRO 153 848 848 PRO PRO A . n \nA 1 154 GLN 154 849 849 GLN GLN A . n \nA 1 155 HIS 155 850 850 HIS HIS A . n \nA 1 156 VAL 156 851 851 VAL VAL A . n \nA 1 157 LYS 157 852 852 LYS LYS A . n \nA 1 158 ILE 158 853 853 ILE ILE A . n \nA 1 159 THR 159 854 854 THR THR A . n \nA 1 160 ASP 160 855 855 ASP ASP A . n \nA 1 161 PHE 161 856 856 PHE PHE A . n \nA 1 162 GLY 162 857 857 GLY GLY A . n \nA 1 163 LEU 163 858 858 LEU LEU A . n \nA 1 164 ALA 164 859 859 ALA ALA A . n \nA 1 165 LYS 165 860 860 LYS LYS A . n \nA 1 166 LEU 166 861 861 LEU LEU A . n \nA 1 167 LEU 167 862 862 LEU LEU A . n \nA 1 168 GLY 168 863 863 GLY GLY A . n \nA 1 169 ALA 169 864 864 ALA ALA A . n \nA 1 170 GLU 170 865 865 GLU GLU A . n \nA 1 171 GLU 171 866 866 GLU GLU A . n \nA 1 172 LYS 172 867 867 LYS LYS A . n \nA 1 173 GLU 173 868 ? ? ? A . n \nA 1 174 TYR 174 869 ? ? ? A . n \nA 1 175 HIS 175 870 ? ? ? A . n \nA 1 176 ALA 176 871 ? ? ? A . n \nA 1 177 GLU 177 872 ? ? ? A . n \nA 1 178 GLY 178 873 ? ? ? A . n \nA 1 179 GLY 179 874 ? ? ? A . n \nA 1 180 LYS 180 875 875 LYS LYS A . n \nA 1 181 VAL 181 876 876 VAL VAL A . n \nA 1 182 PRO 182 877 877 PRO PRO A . n \nA 1 183 ILE 183 878 878 ILE ILE A . n \nA 1 184 LYS 184 879 879 LYS LYS A . n \nA 1 185 TRP 185 880 880 TRP TRP A . n \nA 1 186 MET 186 881 881 MET MET A . n \nA 1 187 ALA 187 882 882 ALA ALA A . n \nA 1 188 LEU 188 883 883 LEU LEU A . n \nA 1 189 GLU 189 884 884 GLU GLU A . n \nA 1 190 SER 190 885 885 SER SER A . n \nA 1 191 ILE 191 886 886 ILE ILE A . n \nA 1 192 LEU 192 887 887 LEU LEU A . n \nA 1 193 HIS 193 888 888 HIS HIS A . n \nA 1 194 ARG 194 889 889 ARG ARG A . n \nA 1 195 ILE 195 890 890 ILE ILE A . n \nA 1 196 TYR 196 891 891 TYR TYR A . n \nA 1 197 THR 197 892 892 THR THR A . n \nA 1 198 HIS 198 893 893 HIS HIS A . n \nA 1 199 GLN 199 894 894 GLN GLN A . n \nA 1 200 SER 200 895 895 SER SER A . n \nA 1 201 ASP 201 896 896 ASP ASP A . n \nA 1 202 VAL 202 897 897 VAL VAL A . n \nA 1 203 TRP 203 898 898 TRP TRP A . n \nA 1 204 SER 204 899 899 SER SER A . n \nA 1 205 TYR 205 900 900 TYR TYR A . n \nA 1 206 GLY 206 901 901 GLY GLY A . n \nA 1 207 VAL 207 902 902 VAL VAL A . n \nA 1 208 THR 208 903 903 THR THR A . n \nA 1 209 VAL 209 904 904 VAL VAL A . n \nA 1 210 TRP 210 905 905 TRP TRP A . n \nA 1 211 GLU 211 906 906 GLU GLU A . n \nA 1 212 LEU 212 907 907 LEU LEU A . n \nA 1 213 MET 213 908 908 MET MET A . n \nA 1 214 THR 214 909 909 THR THR A . n \nA 1 215 PHE 215 910 910 PHE PHE A . n \nA 1 216 GLY 216 911 911 GLY GLY A . n \nA 1 217 SER 217 912 912 SER SER A . n \nA 1 218 LYS 218 913 913 LYS LYS A . n \nA 1 219 PRO 219 914 914 PRO PRO A . n \nA 1 220 TYR 220 915 915 TYR TYR A . n \nA 1 221 ASP 221 916 916 ASP ASP A . n \nA 1 222 GLY 222 917 917 GLY GLY A . n \nA 1 223 ILE 223 918 918 ILE ILE A . n \nA 1 224 PRO 224 919 919 PRO PRO A . n \nA 1 225 ALA 225 920 920 ALA ALA A . n \nA 1 226 SER 226 921 921 SER SER A . n \nA 1 227 GLU 227 922 922 GLU GLU A . n \nA 1 228 ILE 228 923 923 ILE ILE A . n \nA 1 229 SER 229 924 924 SER SER A . n \nA 1 230 SER 230 925 925 SER SER A . n \nA 1 231 ILE 231 926 926 ILE ILE A . n \nA 1 232 LEU 232 927 927 LEU LEU A . n \nA 1 233 GLU 233 928 928 GLU GLU A . n \nA 1 234 LYS 234 929 929 LYS LYS A . n \nA 1 235 GLY 235 930 930 GLY GLY A . n \nA 1 236 GLU 236 931 931 GLU GLU A . n \nA 1 237 ARG 237 932 932 ARG ARG A . n \nA 1 238 LEU 238 933 933 LEU LEU A . n \nA 1 239 PRO 239 934 934 PRO PRO A . n \nA 1 240 GLN 240 935 935 GLN GLN A . n \nA 1 241 PRO 241 936 936 PRO PRO A . n \nA 1 242 PRO 242 937 937 PRO PRO A . n \nA 1 243 ILE 243 938 938 ILE ILE A . n \nA 1 244 CYS 244 939 939 CYS CYS A . n \nA 1 245 THR 245 940 940 THR THR A . n \nA 1 246 ILE 246 941 941 ILE ILE A . n \nA 1 247 ASP 247 942 942 ASP ASP A . n \nA 1 248 VAL 248 943 943 VAL VAL A . n \nA 1 249 TYR 249 944 944 TYR TYR A . n \nA 1 250 MET 250 945 945 MET MET A . n \nA 1 251 ILE 251 946 946 ILE ILE A . n \nA 1 252 MET 252 947 947 MET MET A . n \nA 1 253 VAL 253 948 948 VAL VAL A . n \nA 1 254 LYS 254 949 949 LYS LYS A . n \nA 1 255 CYS 255 950 950 CYS CYS A . n \nA 1 256 TRP 256 951 951 TRP TRP A . n \nA 1 257 MET 257 952 952 MET MET A . n \nA 1 258 ILE 258 953 953 ILE ILE A . n \nA 1 259 ASP 259 954 954 ASP ASP A . n \nA 1 260 ALA 260 955 955 ALA ALA A . n \nA 1 261 ASP 261 956 956 ASP ASP A . n \nA 1 262 SER 262 957 957 SER SER A . n \nA 1 263 ARG 263 958 958 ARG ARG A . n \nA 1 264 PRO 264 959 959 PRO PRO A . n \nA 1 265 LYS 265 960 960 LYS LYS A . n \nA 1 266 PHE 266 961 961 PHE PHE A . n \nA 1 267 ARG 267 962 962 ARG ARG A . n \nA 1 268 GLU 268 963 963 GLU GLU A . n \nA 1 269 LEU 269 964 964 LEU LEU A . n \nA 1 270 ILE 270 965 965 ILE ILE A . n \nA 1 271 ILE 271 966 966 ILE ILE A . n \nA 1 272 GLU 272 967 967 GLU GLU A . n \nA 1 273 PHE 273 968 968 PHE PHE A . n \nA 1 274 SER 274 969 969 SER SER A . n \nA 1 275 LYS 275 970 970 LYS LYS A . n \nA 1 276 MET 276 971 971 MET MET A . n \nA 1 277 ALA 277 972 972 ALA ALA A . n \nA 1 278 ARG 278 973 973 ARG ARG A . n \nA 1 279 ASP 279 974 974 ASP ASP A . n \nA 1 280 PRO 280 975 975 PRO PRO A . n \nA 1 281 GLN 281 976 976 GLN GLN A . n \nA 1 282 ARG 282 977 977 ARG ARG A . n \nA 1 283 TYR 283 978 978 TYR TYR A . n \nA 1 284 LEU 284 979 979 LEU LEU A . n \nA 1 285 VAL 285 980 980 VAL VAL A . n \nA 1 286 ILE 286 981 981 ILE ILE A . n \nA 1 287 GLN 287 982 982 GLN GLN A . n \nA 1 288 GLY 288 983 983 GLY GLY A . n \nA 1 289 ASP 289 984 984 ASP ASP A . n \nA 1 290 GLU 290 985 985 GLU GLU A . n \nA 1 291 ARG 291 986 986 ARG ARG A . n \nA 1 292 MET 292 987 987 MET MET A . n \nA 1 293 HIS 293 988 988 HIS HIS A . n \nA 1 294 LEU 294 989 989 LEU LEU A . n \nA 1 295 PRO 295 990 990 PRO PRO A . n \nA 1 296 SER 296 991 991 SER SER A . n \nA 1 297 PRO 297 992 992 PRO PRO A . n \nA 1 298 THR 298 993 993 THR THR A . n \nA 1 299 ASP 299 994 994 ASP ASP A . n \nA 1 300 SER 300 995 995 SER SER A . n \nA 1 301 ASN 301 996 996 ASN ASN A . n \nA 1 302 PHE 302 997 997 PHE PHE A . n \nA 1 303 TYR 303 998 998 TYR TYR A . n \nA 1 304 ARG 304 999 999 ARG ARG A . n \nA 1 305 ALA 305 1000 1000 ALA ALA A . n \nA 1 306 LEU 306 1001 1001 LEU LEU A . n \nA 1 307 MET 307 1002 1002 MET MET A . n \nA 1 308 ASP 308 1003 1003 ASP ASP A . n \nA 1 309 GLU 309 1004 ? ? ? A . n \nA 1 310 GLU 310 1005 ? ? ? A . n \nA 1 311 ASP 311 1006 ? ? ? A . n \nA 1 312 MET 312 1007 ? ? ? A . n \nA 1 313 ASP 313 1008 ? ? ? A . n \nA 1 314 ASP 314 1009 ? ? ? A . n \nA 1 315 VAL 315 1010 1010 VAL VAL A . n \nA 1 316 VAL 316 1011 1011 VAL VAL A . n \nA 1 317 ASP 317 1012 1012 ASP ASP A . n \nA 1 318 ALA 318 1013 1013 ALA ALA A . n \nA 1 319 ASP 319 1014 1014 ASP ASP A . n \nA 1 320 GLU 320 1015 1015 GLU GLU A . n \nA 1 321 TYR 321 1016 1016 TYR TYR A . n \nA 1 322 LEU 322 1017 1017 LEU LEU A . n \nA 1 323 ILE 323 1018 ? ? ? A . n \nA 1 324 PRO 324 1019 ? ? ? A . n \nA 1 325 GLN 325 1020 ? ? ? A . n \nA 1 326 GLN 326 1021 ? ? ? A . n \nA 1 327 GLY 327 1022 ? ? ? A . n \n# \n_pdbx_struct_assembly.id 1 \n_pdbx_struct_assembly.details author_and_software_defined_assembly \n_pdbx_struct_assembly.method_details PISA \n_pdbx_struct_assembly.oligomeric_details monomeric \n_pdbx_struct_assembly.oligomeric_count 1 \n# \n_pdbx_struct_assembly_gen.assembly_id 1 \n_pdbx_struct_assembly_gen.oper_expression 1 \n_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F \n# \n_pdbx_struct_oper_list.id 1 \n_pdbx_struct_oper_list.type 'identity operation' \n_pdbx_struct_oper_list.name 1_555 \n_pdbx_struct_oper_list.symmetry_operation x,y,z \n_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 \n_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 \n_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 \n_pdbx_struct_oper_list.vector[1] 0.0000000000 \n_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 \n_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 \n_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 \n_pdbx_struct_oper_list.vector[2] 0.0000000000 \n_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 \n_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 \n_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 \n_pdbx_struct_oper_list.vector[3] 0.0000000000 \n# \nloop_\n_pdbx_audit_revision_history.ordinal \n_pdbx_audit_revision_history.data_content_type \n_pdbx_audit_revision_history.major_revision \n_pdbx_audit_revision_history.minor_revision \n_pdbx_audit_revision_history.revision_date \n1 'Structure model' 1 0 2011-03-30 \n2 'Structure model' 1 1 2011-07-13 \n# \n_pdbx_audit_revision_details.ordinal 1 \n_pdbx_audit_revision_details.revision_ordinal 1 \n_pdbx_audit_revision_details.data_content_type 'Structure model' \n_pdbx_audit_revision_details.provider repository \n_pdbx_audit_revision_details.type 'Initial release' \n_pdbx_audit_revision_details.description ? \n# \n_pdbx_audit_revision_group.ordinal 1 \n_pdbx_audit_revision_group.revision_ordinal 2 \n_pdbx_audit_revision_group.data_content_type 'Structure model' \n_pdbx_audit_revision_group.group 'Version format compliance' \n# \nloop_\n_pdbx_refine_tls.pdbx_refine_id \n_pdbx_refine_tls.id \n_pdbx_refine_tls.details \n_pdbx_refine_tls.method \n_pdbx_refine_tls.origin_x \n_pdbx_refine_tls.origin_y \n_pdbx_refine_tls.origin_z \n_pdbx_refine_tls.T[1][1] \n_pdbx_refine_tls.T[2][2] \n_pdbx_refine_tls.T[3][3] \n_pdbx_refine_tls.T[1][2] \n_pdbx_refine_tls.T[1][3] \n_pdbx_refine_tls.T[2][3] \n_pdbx_refine_tls.L[1][1] \n_pdbx_refine_tls.L[2][2] \n_pdbx_refine_tls.L[3][3] \n_pdbx_refine_tls.L[1][2] \n_pdbx_refine_tls.L[1][3] \n_pdbx_refine_tls.L[2][3] \n_pdbx_refine_tls.S[1][1] \n_pdbx_refine_tls.S[1][2] \n_pdbx_refine_tls.S[1][3] \n_pdbx_refine_tls.S[2][1] \n_pdbx_refine_tls.S[2][2] \n_pdbx_refine_tls.S[2][3] \n_pdbx_refine_tls.S[3][1] \n_pdbx_refine_tls.S[3][2] \n_pdbx_refine_tls.S[3][3] \n'X-RAY DIFFRACTION' 1 ? refined 12.7724 35.7633 5.2480 0.1133 0.0853 0.0324 -0.0188 -0.0325 0.0018 1.3227 2.8811 2.2657 \n0.2198 0.6671 0.8984 -0.2017 0.1806 0.0668 -0.3304 0.1481 0.1720 -0.4274 0.1856 0.0536 \n'X-RAY DIFFRACTION' 2 ? refined 24.6906 18.4830 18.0931 0.0498 0.0402 0.0311 0.0132 -0.0129 -0.0239 0.9727 1.2554 2.0024 \n-0.0545 -0.1333 -0.0317 -0.0160 0.0250 -0.0429 0.1878 0.0117 -0.0364 -0.1533 0.0851 0.0044 \n'X-RAY DIFFRACTION' 3 ? refined 9.5266 32.3619 31.0977 0.2981 0.3025 0.3208 -0.0331 0.0616 -0.1365 3.5904 14.7433 5.8061 \n-7.1627 2.4755 -5.3241 -0.5846 -0.5077 -0.0773 1.1615 0.8243 0.5252 -0.1778 -0.9251 -0.2397 \n'X-RAY DIFFRACTION' 4 ? refined -0.5626 33.7221 11.1088 0.0533 0.2871 0.1625 -0.1035 0.0060 0.0032 29.7079 33.7928 23.8057 \n4.7355 2.6590 4.6178 -0.8586 0.9224 -0.2297 -0.5752 0.9822 0.7381 0.5049 -1.3298 -0.1236 \n# \nloop_\n_pdbx_refine_tls_group.pdbx_refine_id \n_pdbx_refine_tls_group.id \n_pdbx_refine_tls_group.refine_tls_id \n_pdbx_refine_tls_group.beg_auth_asym_id \n_pdbx_refine_tls_group.beg_auth_seq_id \n_pdbx_refine_tls_group.beg_label_asym_id \n_pdbx_refine_tls_group.beg_label_seq_id \n_pdbx_refine_tls_group.end_auth_asym_id \n_pdbx_refine_tls_group.end_auth_seq_id \n_pdbx_refine_tls_group.end_label_asym_id \n_pdbx_refine_tls_group.end_label_seq_id \n_pdbx_refine_tls_group.selection \n_pdbx_refine_tls_group.selection_details \n'X-RAY DIFFRACTION' 1 1 A 701 ? ? A 793 ? ? ? ? \n'X-RAY DIFFRACTION' 2 1 A 1023 ? ? A 1023 ? ? ? ? \n'X-RAY DIFFRACTION' 3 2 A 794 ? ? A 982 ? ? ? ? \n'X-RAY DIFFRACTION' 4 3 A 983 ? ? A 1003 ? ? ? ? \n'X-RAY DIFFRACTION' 5 4 A 1010 ? ? A 1017 ? ? ? ? \n# \nloop_\n_software.name \n_software.classification \n_software.version \n_software.citation_id \n_software.compiler_name \n_software.compiler_version \n_software.contact_author \n_software.contact_author_email \n_software.date \n_software.dependencies \n_software.description \n_software.hardware \n_software.language \n_software.location \n_software.mods \n_software.os \n_software.os_version \n_software.type \n_software.pdbx_ordinal \nd*TREK 'data scaling' . ? ? ? ? ? ? ? ? ? ? ? ? ? ? program 1 \nd*TREK 'data reduction' . ? ? ? ? ? ? ? ? ? ? ? ? ? ? program 2 \nMOLREP phasing . ? ? ? ? ? ? ? ? ? ? ? ? ? ? program 3 \nREFMAC refinement 5.5.0109 ? ? ? ? ? ? ? ? ? ? ? ? ? ? program 4 \nCoot 'model building' . ? ? ? ? ? ? ? ? ? ? ? ? ? ? program 5 \n# \nloop_\n_pdbx_validate_torsion.id \n_pdbx_validate_torsion.PDB_model_num \n_pdbx_validate_torsion.auth_comp_id \n_pdbx_validate_torsion.auth_asym_id \n_pdbx_validate_torsion.auth_seq_id \n_pdbx_validate_torsion.PDB_ins_code \n_pdbx_validate_torsion.label_alt_id \n_pdbx_validate_torsion.phi \n_pdbx_validate_torsion.psi \n1 1 PHE A 723 ? ? 98.25 -6.13 \n2 1 THR A 783 ? ? -122.81 -126.68 \n3 1 ARG A 836 ? ? 77.16 -8.09 \n4 1 ASP A 837 ? ? -145.81 39.72 \n# \nloop_\n_pdbx_unobs_or_zero_occ_residues.id \n_pdbx_unobs_or_zero_occ_residues.PDB_model_num \n_pdbx_unobs_or_zero_occ_residues.polymer_flag \n_pdbx_unobs_or_zero_occ_residues.occupancy_flag \n_pdbx_unobs_or_zero_occ_residues.auth_asym_id \n_pdbx_unobs_or_zero_occ_residues.auth_comp_id \n_pdbx_unobs_or_zero_occ_residues.auth_seq_id \n_pdbx_unobs_or_zero_occ_residues.PDB_ins_code \n_pdbx_unobs_or_zero_occ_residues.label_asym_id \n_pdbx_unobs_or_zero_occ_residues.label_comp_id \n_pdbx_unobs_or_zero_occ_residues.label_seq_id \n1 1 Y 1 A GLY 696 ? A GLY 1 \n2 1 Y 1 A GLU 697 ? A GLU 2 \n3 1 Y 1 A ALA 698 ? A ALA 3 \n4 1 Y 1 A PRO 699 ? A PRO 4 \n5 1 Y 1 A ASN 700 ? A ASN 5 \n6 1 Y 1 A GLU 734 ? A GLU 39 \n7 1 Y 1 A GLY 735 ? A GLY 40 \n8 1 Y 1 A GLU 736 ? A GLU 41 \n9 1 Y 1 A LYS 737 ? A LYS 42 \n10 1 Y 1 A ARG 748 ? A ARG 53 \n11 1 Y 1 A GLU 749 ? A GLU 54 \n12 1 Y 1 A ALA 750 ? A ALA 55 \n13 1 Y 1 A THR 751 ? A THR 56 \n14 1 Y 1 A SER 752 ? A SER 57 \n15 1 Y 1 A PRO 753 ? A PRO 58 \n16 1 Y 1 A LYS 754 ? A LYS 59 \n17 1 Y 1 A GLU 868 ? A GLU 173 \n18 1 Y 1 A TYR 869 ? A TYR 174 \n19 1 Y 1 A HIS 870 ? A HIS 175 \n20 1 Y 1 A ALA 871 ? A ALA 176 \n21 1 Y 1 A GLU 872 ? A GLU 177 \n22 1 Y 1 A GLY 873 ? A GLY 178 \n23 1 Y 1 A GLY 874 ? A GLY 179 \n24 1 Y 1 A GLU 1004 ? A GLU 309 \n25 1 Y 1 A GLU 1005 ? A GLU 310 \n26 1 Y 1 A ASP 1006 ? A ASP 311 \n27 1 Y 1 A MET 1007 ? A MET 312 \n28 1 Y 1 A ASP 1008 ? A ASP 313 \n29 1 Y 1 A ASP 1009 ? A ASP 314 \n30 1 Y 1 A ILE 1018 ? A ILE 323 \n31 1 Y 1 A PRO 1019 ? A PRO 324 \n32 1 Y 1 A GLN 1020 ? A GLN 325 \n33 1 Y 1 A GLN 1021 ? A GLN 326 \n34 1 Y 1 A GLY 1022 ? A GLY 327 \n# \nloop_\n_pdbx_entity_nonpoly.entity_id \n_pdbx_entity_nonpoly.name \n_pdbx_entity_nonpoly.comp_id \n2 'SULFATE ION' SO4 \n3 \n'N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide' \n03P \n4 water HOH \n# \nloop_\n_pdbx_nonpoly_scheme.asym_id \n_pdbx_nonpoly_scheme.entity_id \n_pdbx_nonpoly_scheme.mon_id \n_pdbx_nonpoly_scheme.ndb_seq_num \n_pdbx_nonpoly_scheme.pdb_seq_num \n_pdbx_nonpoly_scheme.auth_seq_num \n_pdbx_nonpoly_scheme.pdb_mon_id \n_pdbx_nonpoly_scheme.auth_mon_id \n_pdbx_nonpoly_scheme.pdb_strand_id \n_pdbx_nonpoly_scheme.pdb_ins_code \nB 2 SO4 1 1 1 SO4 SO4 A . \nC 2 SO4 1 2 2 SO4 SO4 A . \nD 2 SO4 1 3 3 SO4 SO4 A . \nE 3 03P 1 1023 1 03P 03P A . \nF 4 HOH 1 4 4 HOH HOH A . \nF 4 HOH 2 5 5 HOH HOH A . \nF 4 HOH 3 6 6 HOH HOH A . \nF 4 HOH 4 7 7 HOH HOH A . \nF 4 HOH 5 8 8 HOH HOH A . \nF 4 HOH 6 9 9 HOH HOH A . \nF 4 HOH 7 10 10 HOH HOH A . \nF 4 HOH 8 11 11 HOH HOH A . \nF 4 HOH 9 12 12 HOH HOH A . \nF 4 HOH 10 13 13 HOH HOH A . \nF 4 HOH 11 14 14 HOH HOH A . \nF 4 HOH 12 15 15 HOH HOH A . \nF 4 HOH 13 16 16 HOH HOH A . \nF 4 HOH 14 17 17 HOH HOH A . \nF 4 HOH 15 18 18 HOH HOH A . \nF 4 HOH 16 19 19 HOH HOH A . \nF 4 HOH 17 20 20 HOH HOH A . \nF 4 HOH 18 21 21 HOH HOH A . \nF 4 HOH 19 22 22 HOH HOH A . \nF 4 HOH 20 23 23 HOH HOH A . \nF 4 HOH 21 24 24 HOH HOH A . \nF 4 HOH 22 25 25 HOH HOH A . \nF 4 HOH 23 26 26 HOH HOH A . \nF 4 HOH 24 27 27 HOH HOH A . \nF 4 HOH 25 28 28 HOH HOH A . \nF 4 HOH 26 29 29 HOH HOH A . \nF 4 HOH 27 30 30 HOH HOH A . \nF 4 HOH 28 31 31 HOH HOH A . \nF 4 HOH 29 32 32 HOH HOH A . \nF 4 HOH 30 33 33 HOH HOH A . \nF 4 HOH 31 34 34 HOH HOH A . \nF 4 HOH 32 35 35 HOH HOH A . \nF 4 HOH 33 36 36 HOH HOH A . \nF 4 HOH 34 37 37 HOH HOH A . \nF 4 HOH 35 38 38 HOH HOH A . \nF 4 HOH 36 39 39 HOH HOH A . \nF 4 HOH 37 40 40 HOH HOH A . \nF 4 HOH 38 41 41 HOH HOH A . \nF 4 HOH 39 42 42 HOH HOH A . \nF 4 HOH 40 43 43 HOH HOH A . \nF 4 HOH 41 44 44 HOH HOH A . \nF 4 HOH 42 45 45 HOH HOH A . \nF 4 HOH 43 46 46 HOH HOH A . \nF 4 HOH 44 47 47 HOH HOH A . \nF 4 HOH 45 48 48 HOH HOH A . \nF 4 HOH 46 49 49 HOH HOH A . \nF 4 HOH 47 50 50 HOH HOH A . \nF 4 HOH 48 51 51 HOH HOH A . \nF 4 HOH 49 52 52 HOH HOH A . \nF 4 HOH 50 53 53 HOH HOH A . \nF 4 HOH 51 54 54 HOH HOH A . \nF 4 HOH 52 55 55 HOH HOH A . \nF 4 HOH 53 56 56 HOH HOH A . \nF 4 HOH 54 57 57 HOH HOH A . \nF 4 HOH 55 58 58 HOH HOH A . \nF 4 HOH 56 59 59 HOH HOH A . \nF 4 HOH 57 60 60 HOH HOH A . \nF 4 HOH 58 61 61 HOH HOH A . \nF 4 HOH 59 62 62 HOH HOH A . \nF 4 HOH 60 63 63 HOH HOH A . \nF 4 HOH 61 64 64 HOH HOH A . \nF 4 HOH 62 65 65 HOH HOH A . \nF 4 HOH 63 66 66 HOH HOH A . \nF 4 HOH 64 67 67 HOH HOH A . \nF 4 HOH 65 68 68 HOH HOH A . \nF 4 HOH 66 69 69 HOH HOH A . \nF 4 HOH 67 70 70 HOH HOH A . \nF 4 HOH 68 71 71 HOH HOH A . \nF 4 HOH 69 72 72 HOH HOH A . \nF 4 HOH 70 73 73 HOH HOH A . \nF 4 HOH 71 74 74 HOH HOH A . \nF 4 HOH 72 75 75 HOH HOH A . \nF 4 HOH 73 76 76 HOH HOH A . \nF 4 HOH 74 77 77 HOH HOH A . \nF 4 HOH 75 78 78 HOH HOH A . \nF 4 HOH 76 79 79 HOH HOH A . \nF 4 HOH 77 80 80 HOH HOH A . \nF 4 HOH 78 81 81 HOH HOH A . \nF 4 HOH 79 82 82 HOH HOH A . \nF 4 HOH 80 83 83 HOH HOH A . \nF 4 HOH 81 84 84 HOH HOH A . \nF 4 HOH 82 85 85 HOH HOH A . \nF 4 HOH 83 86 86 HOH HOH A . \nF 4 HOH 84 87 87 HOH HOH A . \nF 4 HOH 85 88 88 HOH HOH A . \nF 4 HOH 86 89 89 HOH HOH A . \nF 4 HOH 87 90 90 HOH HOH A . \nF 4 HOH 88 91 91 HOH HOH A . \nF 4 HOH 89 92 92 HOH HOH A . \nF 4 HOH 90 93 93 HOH HOH A . \nF 4 HOH 91 94 94 HOH HOH A . \nF 4 HOH 92 95 95 HOH HOH A . \nF 4 HOH 93 96 96 HOH HOH A . \nF 4 HOH 94 97 97 HOH HOH A . \nF 4 HOH 95 98 98 HOH HOH A . \nF 4 HOH 96 99 99 HOH HOH A . \nF 4 HOH 97 100 100 HOH HOH A . \nF 4 HOH 98 101 101 HOH HOH A . \nF 4 HOH 99 102 102 HOH HOH A . \nF 4 HOH 100 103 103 HOH HOH A . \nF 4 HOH 101 104 104 HOH HOH A . \nF 4 HOH 102 105 105 HOH HOH A . \nF 4 HOH 103 106 106 HOH HOH A . \nF 4 HOH 104 107 107 HOH HOH A . \nF 4 HOH 105 108 108 HOH HOH A . \nF 4 HOH 106 109 109 HOH HOH A . \nF 4 HOH 107 110 110 HOH HOH A . \nF 4 HOH 108 111 111 HOH HOH A . \nF 4 HOH 109 112 112 HOH HOH A . \nF 4 HOH 110 113 113 HOH HOH A . \nF 4 HOH 111 114 114 HOH HOH A . \nF 4 HOH 112 115 115 HOH HOH A . \nF 4 HOH 113 116 116 HOH HOH A . \nF 4 HOH 114 117 117 HOH HOH A . \nF 4 HOH 115 118 118 HOH HOH A . \nF 4 HOH 116 119 119 HOH HOH A . \nF 4 HOH 117 120 120 HOH HOH A . \nF 4 HOH 118 121 121 HOH HOH A . \nF 4 HOH 119 122 122 HOH HOH A . \nF 4 HOH 120 123 123 HOH HOH A . \nF 4 HOH 121 124 124 HOH HOH A . \nF 4 HOH 122 125 125 HOH HOH A . \nF 4 HOH 123 126 126 HOH HOH A . \nF 4 HOH 124 1024 1 HOH HOH A . \nF 4 HOH 125 1025 2 HOH HOH A . \nF 4 HOH 126 1026 3 HOH HOH A . \n# \n",
"binary": false
}
],
"kwargs": {
"defaultRepresentation": true,
"ext": "cif"
}
},
{
"component_index": 0,
"target": "compList",
"type": "call_method",
"methodName": "addRepresentation",
"reconstruc_color_scheme": false,
"args": [
"ball+stick"
],
"kwargs": {
"sele": "hetero and not water"
}
}
],
"_ngl_original_stage_parameters": {
"impostor": true,
"quality": "medium",
"workerDefault": true,
"sampleLevel": 0,
"backgroundColor": "white",
"rotateSpeed": 2,
"zoomSpeed": 1.2,
"panSpeed": 1,
"clipNear": 0,
"clipFar": 100,
"clipDist": 10,
"clipMode": "scene",
"clipScale": "relative",
"fogNear": 50,
"fogFar": 100,
"cameraFov": 40,
"cameraEyeSep": 0.3,
"cameraType": "perspective",
"lightColor": 14540253,
"lightIntensity": 1,
"ambientColor": 14540253,
"ambientIntensity": 0.2,
"hoverTimeout": 0,
"tooltip": true,
"mousePreset": "default"
},
"_ngl_repr_dict": {
"0": {
"0": {
"type": "cartoon",
"params": {
"lazy": false,
"visible": true,
"quality": "high",
"aspectRatio": 5,
"subdiv": 6,
"radialSegments": 20,
"tension": null,
"capped": true,
"smoothSheet": false,
"radiusType": "sstruc",
"radiusData": {},
"radiusSize": 1,
"radiusScale": 0.7,
"assembly": "default",
"defaultAssembly": "BU1",
"clipNear": 0,
"clipRadius": 0,
"clipCenter": {
"x": 0,
"y": 0,
"z": 0
},
"flatShaded": false,
"opacity": 1,
"depthWrite": true,
"side": "double",
"wireframe": false,
"colorScheme": "residueindex",
"colorScale": "spectral",
"colorReverse": true,
"colorValue": 9474192,
"colorMode": "hcl",
"roughness": 0.4,
"metalness": 0,
"diffuse": 16777215,
"diffuseInterior": false,
"useInteriorColor": true,
"interiorColor": 2236962,
"interiorDarkening": 0,
"matrix": {
"elements": [
1,
0,
0,
0,
0,
1,
0,
0,
0,
0,
1,
0,
0,
0,
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]
},
"disablePicking": false,
"sele": ""
}
},
"1": {
"type": "base",
"params": {
"lazy": false,
"visible": true,
"quality": "high",
"sphereDetail": 2,
"radialSegments": 20,
"openEnded": true,
"disableImpostor": false,
"aspectRatio": 1,
"lineOnly": false,
"cylinderOnly": false,
"bondScale": 0.4,
"linewidth": 2,
"radiusType": "size",
"radiusData": {},
"radiusSize": 0.3,
"radiusScale": 1,
"assembly": "default",
"defaultAssembly": "BU1",
"clipNear": 0,
"clipRadius": 0,
"clipCenter": {
"x": 0,
"y": 0,
"z": 0
},
"flatShaded": false,
"opacity": 1,
"depthWrite": true,
"side": "double",
"wireframe": false,
"colorScheme": "residueindex",
"colorScale": "spectral",
"colorReverse": true,
"colorValue": 9474192,
"colorMode": "hcl",
"roughness": 0.4,
"metalness": 0,
"diffuse": 16777215,
"diffuseInterior": false,
"useInteriorColor": true,
"interiorColor": 2236962,
"interiorDarkening": 0,
"matrix": {
"elements": [
1,
0,
0,
0,
0,
1,
0,
0,
0,
0,
1,
0,
0,
0,
0,
1
]
},
"disablePicking": false,
"sele": ""
}
},
"2": {
"type": "ball+stick",
"params": {
"lazy": false,
"visible": true,
"quality": "high",
"sphereDetail": 2,
"radialSegments": 20,
"openEnded": true,
"disableImpostor": false,
"aspectRatio": 1.5,
"lineOnly": false,
"cylinderOnly": false,
"multipleBond": "off",
"bondScale": 0.3,
"bondSpacing": 0.75,
"linewidth": 2,
"radiusType": "size",
"radiusData": {},
"radiusSize": 0.15,
"radiusScale": 2,
"assembly": "default",
"defaultAssembly": "BU1",
"clipNear": 0,
"clipRadius": 0,
"clipCenter": {
"x": 0,
"y": 0,
"z": 0
},
"flatShaded": false,
"opacity": 1,
"depthWrite": true,
"side": "double",
"wireframe": false,
"colorScheme": "element",
"colorScale": "",
"colorReverse": false,
"colorValue": 9474192,
"colorMode": "hcl",
"roughness": 0.4,
"metalness": 0,
"diffuse": 16777215,
"diffuseInterior": false,
"useInteriorColor": true,
"interiorColor": 2236962,
"interiorDarkening": 0,
"matrix": {
"elements": [
1,
0,
0,
0,
0,
1,
0,
0,
0,
0,
1,
0,
0,
0,
0,
1
]
},
"disablePicking": false,
"sele": "ligand"
}
},
"3": {
"type": "ball+stick",
"params": {
"lazy": false,
"visible": true,
"quality": "medium",
"sphereDetail": 1,
"radialSegments": 10,
"openEnded": true,
"disableImpostor": false,
"aspectRatio": 2,
"lineOnly": false,
"cylinderOnly": false,
"multipleBond": "off",
"bondScale": 0.4,
"bondSpacing": 1,
"linewidth": 2,
"radiusType": "size",
"radiusData": {},
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"Installing collected packages: mrcfile, mmtf-python, gsd, fasteners, biopython, GridDataFormats, mdanalysis\n",
"Successfully installed GridDataFormats-1.0.1 biopython-1.81 fasteners-0.18 gsd-3.1.1 mdanalysis-2.5.0 mmtf-python-1.1.3 mrcfile-1.4.3\n"
]
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"\n",
"#Install MGLtools and OpenBabel from\n",
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"text": [
"/bin/bash: /usr/local/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n",
"Reading package lists... Done\n",
"Building dependency tree... Done\n",
"Reading state information... Done\n",
"The following additional packages will be installed:\n",
" apbs apbs-data freeglut3 libapbs3 libevdev2 libglu1-mesa libgudev-1.0-0\n",
" libinput-bin libinput10 libmaloc1 libmd4c0 libmtdev1 libqt5core5a\n",
" libqt5dbus5 libqt5designer5 libqt5gui5 libqt5help5 libqt5network5\n",
" libqt5opengl5 libqt5printsupport5 libqt5sql5 libqt5sql5-sqlite libqt5svg5\n",
" libqt5test5 libqt5widgets5 libqt5xml5 libwacom-bin libwacom-common libwacom9\n",
" libxcb-icccm4 libxcb-image0 libxcb-keysyms1 libxcb-render-util0 libxcb-util1\n",
" libxcb-xinerama0 libxcb-xinput0 libxcb-xkb1 libxkbcommon-x11-0 pymol\n",
" pymol-data python3-bs4 python3-chardet python3-html5lib python3-lxml\n",
" python3-numpy python3-openbabel python3-opengl python3-pymol python3-pyqt5\n",
" python3-pyqt5.qtopengl python3-pyqt5.sip python3-soupsieve\n",
" python3-webencodings qt5-gtk-platformtheme qttranslations5-l10n\n",
"Suggested packages:\n",
" qt5-image-formats-plugins qtwayland5 python3-genshi python-lxml-doc\n",
" python-numpy-doc python3-pytest libgle3\n",
"The following NEW packages will be installed:\n",
" apbs apbs-data freeglut3 libapbs3 libevdev2 libglu1-mesa libgudev-1.0-0\n",
" libinput-bin libinput10 libmaloc1 libmd4c0 libmtdev1 libqt5core5a\n",
" libqt5dbus5 libqt5designer5 libqt5gui5 libqt5help5 libqt5network5\n",
" libqt5opengl5 libqt5printsupport5 libqt5sql5 libqt5sql5-sqlite libqt5svg5\n",
" libqt5test5 libqt5widgets5 libqt5xml5 libwacom-bin libwacom-common libwacom9\n",
" libxcb-icccm4 libxcb-image0 libxcb-keysyms1 libxcb-render-util0 libxcb-util1\n",
" libxcb-xinerama0 libxcb-xinput0 libxcb-xkb1 libxkbcommon-x11-0 plip pymol\n",
" pymol-data python3-bs4 python3-chardet python3-html5lib python3-lxml\n",
" python3-numpy python3-openbabel python3-opengl python3-pymol python3-pyqt5\n",
" python3-pyqt5.qtopengl python3-pyqt5.sip python3-soupsieve\n",
" python3-webencodings qt5-gtk-platformtheme qttranslations5-l10n\n",
"0 upgraded, 56 newly installed, 0 to remove and 16 not upgraded.\n",
"Need to get 261 MB of archives.\n",
"After this operation, 1,346 MB of additional disk space will be used.\n",
"Get:1 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5core5a amd64 5.15.3+dfsg-2ubuntu0.2 [2,006 kB]\n",
"Get:2 http://archive.ubuntu.com/ubuntu jammy/main amd64 libevdev2 amd64 1.12.1+dfsg-1 [39.5 kB]\n",
"Get:3 http://archive.ubuntu.com/ubuntu jammy/main amd64 libmtdev1 amd64 1.1.6-1build4 [14.5 kB]\n",
"Get:4 http://archive.ubuntu.com/ubuntu jammy/main amd64 libgudev-1.0-0 amd64 1:237-2build1 [16.3 kB]\n",
"Get:5 http://archive.ubuntu.com/ubuntu jammy/main amd64 libwacom-common all 2.2.0-1 [54.3 kB]\n",
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"Get:7 http://archive.ubuntu.com/ubuntu jammy-updates/main amd64 libinput-bin amd64 1.20.0-1ubuntu0.3 [19.9 kB]\n",
"Get:8 http://archive.ubuntu.com/ubuntu jammy-updates/main amd64 libinput10 amd64 1.20.0-1ubuntu0.3 [131 kB]\n",
"Get:9 http://archive.ubuntu.com/ubuntu jammy/universe amd64 libmd4c0 amd64 0.4.8-1 [42.0 kB]\n",
"Get:10 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5dbus5 amd64 5.15.3+dfsg-2ubuntu0.2 [222 kB]\n",
"Get:11 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5network5 amd64 5.15.3+dfsg-2ubuntu0.2 [731 kB]\n",
"Get:12 http://archive.ubuntu.com/ubuntu jammy/main amd64 libxcb-icccm4 amd64 0.4.1-1.1build2 [11.5 kB]\n",
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"Get:16 http://archive.ubuntu.com/ubuntu jammy/main amd64 libxcb-render-util0 amd64 0.3.9-1build3 [10.3 kB]\n",
"Get:17 http://archive.ubuntu.com/ubuntu jammy/main amd64 libxcb-xinerama0 amd64 1.14-3ubuntu3 [5,414 B]\n",
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"Get:20 http://archive.ubuntu.com/ubuntu jammy/main amd64 libxkbcommon-x11-0 amd64 1.4.0-1 [14.4 kB]\n",
"Get:21 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5gui5 amd64 5.15.3+dfsg-2ubuntu0.2 [3,722 kB]\n",
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"Get:24 http://archive.ubuntu.com/ubuntu jammy/universe amd64 apbs-data all 3.0.0+dfsg1-3build2 [230 MB]\n",
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"Get:31 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5sql5 amd64 5.15.3+dfsg-2ubuntu0.2 [123 kB]\n",
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"Get:33 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5opengl5 amd64 5.15.3+dfsg-2ubuntu0.2 [153 kB]\n",
"Get:34 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5printsupport5 amd64 5.15.3+dfsg-2ubuntu0.2 [214 kB]\n",
"Get:35 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5sql5-sqlite amd64 5.15.3+dfsg-2ubuntu0.2 [53.0 kB]\n",
"Get:36 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 libqt5test5 amd64 5.15.3+dfsg-2ubuntu0.2 [152 kB]\n",
"Get:37 http://archive.ubuntu.com/ubuntu jammy/main amd64 libwacom-bin amd64 2.2.0-1 [13.6 kB]\n",
"Get:38 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-openbabel amd64 3.1.1+dfsg-6ubuntu5 [613 kB]\n",
"Get:39 http://archive.ubuntu.com/ubuntu jammy/main amd64 python3-lxml amd64 4.8.0-1build1 [1,150 kB]\n",
"Get:40 http://archive.ubuntu.com/ubuntu jammy-updates/main amd64 python3-numpy amd64 1:1.21.5-1ubuntu22.04.1 [3,467 kB]\n",
"Get:41 http://archive.ubuntu.com/ubuntu jammy/universe amd64 plip all 2.2.2+dfsg-1 [82.3 kB]\n",
"Get:42 http://archive.ubuntu.com/ubuntu jammy/main amd64 libglu1-mesa amd64 9.0.2-1 [145 kB]\n",
"Get:43 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-opengl all 3.1.5+dfsg-1 [605 kB]\n",
"Get:44 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-pyqt5.sip amd64 12.9.1-1build1 [61.1 kB]\n",
"Get:45 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-pyqt5 amd64 5.15.6+dfsg-1ubuntu3 [2,822 kB]\n",
"Get:46 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-pyqt5.qtopengl amd64 5.15.6+dfsg-1ubuntu3 [134 kB]\n",
"Get:47 http://archive.ubuntu.com/ubuntu jammy/universe amd64 pymol-data all 2.5.0+dfsg-1build1 [1,376 kB]\n",
"Get:48 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-pymol amd64 2.5.0+dfsg-1build1 [3,958 kB]\n",
"Get:49 http://archive.ubuntu.com/ubuntu jammy/universe amd64 pymol all 2.5.0+dfsg-1build1 [127 kB]\n",
"Get:50 http://archive.ubuntu.com/ubuntu jammy/main amd64 python3-soupsieve all 2.3.1-1 [33.0 kB]\n",
"Get:51 http://archive.ubuntu.com/ubuntu jammy/main amd64 python3-bs4 all 4.10.0-2 [79.1 kB]\n",
"Get:52 http://archive.ubuntu.com/ubuntu jammy/main amd64 python3-chardet all 4.0.0-1 [98.0 kB]\n",
"Get:53 http://archive.ubuntu.com/ubuntu jammy/main amd64 python3-webencodings all 0.5.1-4 [11.8 kB]\n",
"Get:54 http://archive.ubuntu.com/ubuntu jammy/main amd64 python3-html5lib all 1.1-3 [87.0 kB]\n",
"Get:55 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 qt5-gtk-platformtheme amd64 5.15.3+dfsg-2ubuntu0.2 [130 kB]\n",
"Get:56 http://archive.ubuntu.com/ubuntu jammy/universe amd64 qttranslations5-l10n all 5.15.3-1 [1,983 kB]\n",
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"\n",
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"\n"
]
}
]
},
{
"cell_type": "code",
"source": [
"# Import libraries\n",
"from pathlib import Path\n",
"import time\n",
"import warnings\n",
"\n",
"warnings.filterwarnings(\"ignore\")\n",
"\n",
"import pandas as pd\n",
"import nglview as nv\n",
"import openbabel\n",
"import numpy as np\n",
"import matplotlib.pyplot as plt\n",
"from matplotlib import colors\n",
"from plip.structure.preparation import PDBComplex\n",
"from plip.exchange.report import BindingSiteReport\n",
"\n",
"from opencadd.structure.core import Structure"
],
"metadata": {
"id": "t3PWknz2A7TI"
},
"execution_count": 25,
"outputs": []
},
{
"cell_type": "code",
"source": [
"pdb_id = \"3poz\""
],
"metadata": {
"id": "UqB3HIlIJuPg"
},
"execution_count": 2,
"outputs": []
},
{
"cell_type": "code",
"source": [
"pdb_file = Structure.from_pdbid(pdb_id)\n",
"# Download it to file for later use\n",
"pdb_file.write(f\"{pdb_id}.pdb\")"
],
"metadata": {
"id": "G3Tvq1lSJwO6"
},
"execution_count": 3,
"outputs": []
},
{
"cell_type": "code",
"source": [
"from google.colab import output\n",
"output.enable_custom_widget_manager()"
],
"metadata": {
"id": "SOqysqGYN9GZ"
},
"execution_count": 5,
"outputs": []
},
{
"cell_type": "code",
"source": [
"ngl_viewer = nv.show_pdbid(pdb_id)\n",
"# add the ligands\n",
"ngl_viewer.add_representation(repr_type=\"ball+stick\", selection=\"hetero and not water\")\n",
"# center view on binding site\n",
"ngl_viewer.center(\"ligand\")\n",
"ngl_viewer"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 317,
"referenced_widgets": [
"425327fdbb1e4ca8907f3fe901dd1b1f",
"e59e46e9f2164974b12074b1ec5c72d9",
"a8e782f5532b454c929659a16a228b6f",
"0cff7fa9704148029e7191cfdf36f454",
"9ed1187059724d9a9ab5b0727e9a43be",
"a55d6a9de2d54d218d48c255293ec175",
"1fe202d6060c4f3f8427e803165a3072",
"607c41c48aeb473f8f8d56012fb48225",
"8548a4ddb03c4a37a2e7b55440663747",
"4fb757a2d3364a5d9080d3486d1ea339",
"b9c980e2bf2841ffa4532d6acf0cc728",
"e2119162d21449e184293ad3ae19acc7",
"0f8f0d4f082249829e7be0851572f251"
]
},
"id": "Q35ovODLN5uG",
"outputId": "8898b3d3-b113-4a15-db88-375510dd772d"
},
"execution_count": 6,
"outputs": [
{
"output_type": "display_data",
"data": {
"text/plain": [
"NGLWidget()"
],
"application/vnd.jupyter.widget-view+json": {
"version_major": 2,
"version_minor": 0,
"model_id": "a8e782f5532b454c929659a16a228b6f"
}
},
"metadata": {
"application/vnd.jupyter.widget-view+json": {
"colab": {
"custom_widget_manager": {
"url": "https://ssl.gstatic.com/colaboratory-static/widgets/colab-cdn-widget-manager/b3e629b1971e1542/manager.min.js"
}
}
}
}
}
]
},
{
"cell_type": "code",
"source": [
"from google.colab import output\n",
"output.disable_custom_widget_manager()"
],
"metadata": {
"id": "6q0LLWUmN9Gb"
},
"execution_count": null,
"outputs": []
},
{
"cell_type": "code",
"source": [
"def retrieve_plip_interactions(pdb_file):\n",
" \"\"\"\n",
" Retrieves the interactions from PLIP.\n",
"\n",
" Parameters\n",
" ----------\n",
" pdb_file :\n",
" The PDB file of the complex.\n",
"\n",
" Returns\n",
" -------\n",
" dict :\n",
" A dictionary of the binding sites and the interactions.\n",
" \"\"\"\n",
" protlig = PDBComplex()\n",
" protlig.load_pdb(pdb_file) # load the pdb file\n",
" for ligand in protlig.ligands:\n",
" protlig.characterize_complex(ligand) # find ligands and analyze interactions\n",
" sites = {}\n",
" # loop over binding sites\n",
" for key, site in sorted(protlig.interaction_sets.items()):\n",
" binding_site = BindingSiteReport(site) # collect data about interactions\n",
" # tuples of *_features and *_info will be converted to pandas DataFrame\n",
" keys = (\n",
" \"hydrophobic\",\n",
" \"hbond\",\n",
" \"waterbridge\",\n",
" \"saltbridge\",\n",
" \"pistacking\",\n",
" \"pication\",\n",
" \"halogen\",\n",
" \"metal\",\n",
" )\n",
" # interactions is a dictionary which contains relevant information for each\n",
" # of the possible interactions: hydrophobic, hbond, etc. in the considered\n",
" # binding site. Each interaction contains a list with\n",
" # 1. the features of that interaction, e.g. for hydrophobic:\n",
" # ('RESNR', 'RESTYPE', ..., 'LIGCOO', 'PROTCOO')\n",
" # 2. information for each of these features, e.g. for hydrophobic\n",
" # (residue nb, residue type,..., ligand atom 3D coord., protein atom 3D coord.)\n",
" interactions = {\n",
" k: [getattr(binding_site, k + \"_features\")] + getattr(binding_site, k + \"_info\")\n",
" for k in keys\n",
" }\n",
" sites[key] = interactions\n",
" return sites"
],
"metadata": {
"id": "5i1pdB69OIV4"
},
"execution_count": 7,
"outputs": []
},
{
"cell_type": "code",
"source": [
"interactions_by_site = retrieve_plip_interactions(f\"{pdb_id}.pdb\")"
],
"metadata": {
"id": "QUkaW3LXOK8w"
},
"execution_count": 26,
"outputs": []
},
{
"cell_type": "code",
"source": [
"print(\n",
" f\"Number of binding sites detected in {pdb_id} : \"\n",
" f\"{len(interactions_by_site)}\\n\"\n",
" f\"with {interactions_by_site.keys()}\"\n",
")\n",
"# NBVAL_CHECK_OUTPUT"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "95Biq-aKQG1l",
"outputId": "4aaf3ce5-72b6-495b-fa3c-3c717e9158f9"
},
"execution_count": 27,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"Number of binding sites detected in 3poz : 4\n",
"with dict_keys(['03P:X:1023', 'SO4:X:1', 'SO4:X:2', 'SO4:X:3'])\n"
]
}
]
},
{
"cell_type": "code",
"source": [
"index_of_selected_site = 0\n",
"selected_site = list(interactions_by_site.keys())[index_of_selected_site]\n",
"print(selected_site)"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "H1dbOnt2QJXB",
"outputId": "e8dedd23-66ed-4dc2-ffe3-586a0f24f542"
},
"execution_count": 28,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"03P:X:1023\n"
]
}
]
},
{
"cell_type": "code",
"source": [
"def create_df_from_binding_site(selected_site_interactions, interaction_type=\"hbond\"):\n",
" \"\"\"\n",
" Creates a data frame from a binding site and interaction type.\n",
"\n",
" Parameters\n",
" ----------\n",
" selected_site_interactions : dict\n",
" Precaluclated interactions from PLIP for the selected site\n",
" interaction_type : str\n",
" The interaction type of interest (default set to hydrogen bond).\n",
"\n",
" Returns\n",
" -------\n",
" pd.DataFrame :\n",
" DataFrame with information retrieved from PLIP.\n",
" \"\"\"\n",
"\n",
" # check if interaction type is valid:\n",
" valid_types = [\n",
" \"hydrophobic\",\n",
" \"hbond\",\n",
" \"waterbridge\",\n",
" \"saltbridge\",\n",
" \"pistacking\",\n",
" \"pication\",\n",
" \"halogen\",\n",
" \"metal\",\n",
" ]\n",
"\n",
" if interaction_type not in valid_types:\n",
" print(\"!!! Wrong interaction type specified. Hbond is chosen by default!!!\\n\")\n",
" interaction_type = \"hbond\"\n",
"\n",
" df = pd.DataFrame.from_records(\n",
" # data is stored AFTER the column names\n",
" selected_site_interactions[interaction_type][1:],\n",
" # column names are always the first element\n",
" columns=selected_site_interactions[interaction_type][0],\n",
" )\n",
" return df"
],
"metadata": {
"id": "Z4hT4gkuQL4j"
},
"execution_count": 29,
"outputs": []
},
{
"cell_type": "code",
"source": [
"create_df_from_binding_site(interactions_by_site[selected_site], interaction_type=\"hydrophobic\")"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 269
},
"id": "2djz5VlXQO3C",
"outputId": "3fba5341-33c8-4393-9390-4190cd4427a6"
},
"execution_count": 30,
"outputs": [
{
"output_type": "execute_result",
"data": {
"text/plain": [
" RESNR RESTYPE RESCHAIN RESNR_LIG RESTYPE_LIG RESCHAIN_LIG DIST \\\n",
"0 745 LYS X 1023 03P X 3.91 \n",
"1 788 LEU X 1023 03P X 3.89 \n",
"2 788 LEU X 1023 03P X 3.66 \n",
"3 854 THR X 1023 03P X 3.82 \n",
"4 858 LEU X 1023 03P X 3.93 \n",
"5 745 LYS X 1023 03P X 3.53 \n",
"6 790 THR X 1023 03P X 3.48 \n",
"\n",
" LIGCARBONIDX PROTCARBONIDX LIGCOO \\\n",
"0 2398 320 (18.317, 32.25, 10.052) \n",
"1 2396 593 (15.676, 34.766, 8.319) \n",
"2 2383 595 (18.404, 30.743, 6.486) \n",
"3 2382 1138 (18.135, 32.543, 11.422) \n",
"4 2383 1167 (18.404, 30.743, 6.486) \n",
"5 2396 318 (15.676, 34.766, 8.319) \n",
"6 2396 611 (15.676, 34.766, 8.319) \n",
"\n",
" PROTCOO \n",
"0 (20.469, 34.989, 8.267) \n",
"1 (16.314, 35.031, 4.495) \n",
"2 (18.317, 33.573, 4.169) \n",
"3 (17.798, 28.992, 12.797) \n",
"4 (22.084, 30.736, 5.093) \n",
"5 (18.634, 36.648, 7.936) \n",
"6 (12.875, 33.449, 9.914) "
],
"text/html": [
"\n",
"\n",
" <div id=\"df-db77351c-c740-4bb6-903d-76ae82957528\">\n",
" <div class=\"colab-df-container\">\n",
" <div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
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"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>RESNR</th>\n",
" <th>RESTYPE</th>\n",
" <th>RESCHAIN</th>\n",
" <th>RESNR_LIG</th>\n",
" <th>RESTYPE_LIG</th>\n",
" <th>RESCHAIN_LIG</th>\n",
" <th>DIST</th>\n",
" <th>LIGCARBONIDX</th>\n",
" <th>PROTCARBONIDX</th>\n",
" <th>LIGCOO</th>\n",
" <th>PROTCOO</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>745</td>\n",
" <td>LYS</td>\n",
" <td>X</td>\n",
" <td>1023</td>\n",
" <td>03P</td>\n",
" <td>X</td>\n",
" <td>3.91</td>\n",
" <td>2398</td>\n",
" <td>320</td>\n",
" <td>(18.317, 32.25, 10.052)</td>\n",
" <td>(20.469, 34.989, 8.267)</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>788</td>\n",
" <td>LEU</td>\n",
" <td>X</td>\n",
" <td>1023</td>\n",
" <td>03P</td>\n",
" <td>X</td>\n",
" <td>3.89</td>\n",
" <td>2396</td>\n",
" <td>593</td>\n",
" <td>(15.676, 34.766, 8.319)</td>\n",
" <td>(16.314, 35.031, 4.495)</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>788</td>\n",
" <td>LEU</td>\n",
" <td>X</td>\n",
" <td>1023</td>\n",
" <td>03P</td>\n",
" <td>X</td>\n",
" <td>3.66</td>\n",
" <td>2383</td>\n",
" <td>595</td>\n",
" <td>(18.404, 30.743, 6.486)</td>\n",
" <td>(18.317, 33.573, 4.169)</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>854</td>\n",
" <td>THR</td>\n",
" <td>X</td>\n",
" <td>1023</td>\n",
" <td>03P</td>\n",
" <td>X</td>\n",
" <td>3.82</td>\n",
" <td>2382</td>\n",
" <td>1138</td>\n",
" <td>(18.135, 32.543, 11.422)</td>\n",
" <td>(17.798, 28.992, 12.797)</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>858</td>\n",
" <td>LEU</td>\n",
" <td>X</td>\n",
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" <td>1167</td>\n",
" <td>(18.404, 30.743, 6.486)</td>\n",
" <td>(22.084, 30.736, 5.093)</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>745</td>\n",
" <td>LYS</td>\n",
" <td>X</td>\n",
" <td>1023</td>\n",
" <td>03P</td>\n",
" <td>X</td>\n",
" <td>3.53</td>\n",
" <td>2396</td>\n",
" <td>318</td>\n",
" <td>(15.676, 34.766, 8.319)</td>\n",
" <td>(18.634, 36.648, 7.936)</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>790</td>\n",
" <td>THR</td>\n",
" <td>X</td>\n",
" <td>1023</td>\n",
" <td>03P</td>\n",
" <td>X</td>\n",
" <td>3.48</td>\n",
" <td>2396</td>\n",
" <td>611</td>\n",
" <td>(15.676, 34.766, 8.319)</td>\n",
" <td>(12.875, 33.449, 9.914)</td>\n",
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]
},
"metadata": {},
"execution_count": 30
}
]
},
{
"cell_type": "code",
"source": [
"create_df_from_binding_site(interactions_by_site[selected_site], interaction_type=\"hbond\")"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 180
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"outputId": "4f61cd71-9ece-4a5c-e5c1-f5833c7ab561"
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"outputs": [
{
"output_type": "execute_result",
"data": {
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" RESNR RESTYPE RESCHAIN RESNR_LIG RESTYPE_LIG RESCHAIN_LIG SIDECHAIN \\\n",
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"\n",
" DIST_H-A DIST_D-A DON_ANGLE PROTISDON DONORIDX DONORTYPE ACCEPTORIDX \\\n",
"0 2.01 2.96 163.57 True 629 Nam 2404 \n",
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]
},
"metadata": {},
"execution_count": 31
}
]
},
{
"cell_type": "code",
"source": [
"create_df_from_binding_site(interactions_by_site[selected_site], interaction_type=\"halogen\")"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 246
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"id": "sdf_oWGtQbCI",
"outputId": "6ef2f3be-14df-4e49-b8b9-8171c1d59ec2"
},
"execution_count": 32,
"outputs": [
{
"output_type": "execute_result",
"data": {
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" RESNR RESTYPE RESCHAIN RESNR_LIG RESTYPE_LIG RESCHAIN_LIG SIDECHAIN \\\n",
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"1 790 THR X 1023 03P X True \n",
"\n",
" DIST DON_ANGLE ACC_ANGLE DON_IDX DONORTYPE ACC_IDX ACCEPTORTYPE \\\n",
"0 3.60 167.05 118.86 2389 F 431 O2 \n",
"1 3.47 171.27 103.84 2388 F 610 O3 \n",
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" <path d=\"M0 0h24v24H0V0z\" fill=\"none\"/>\n",
" <path d=\"M18.56 5.44l.94 2.06.94-2.06 2.06-.94-2.06-.94-.94-2.06-.94 2.06-2.06.94zm-11 1L8.5 8.5l.94-2.06 2.06-.94-2.06-.94L8.5 2.5l-.94 2.06-2.06.94zm10 10l.94 2.06.94-2.06 2.06-.94-2.06-.94-.94-2.06-.94 2.06-2.06.94z\"/><path d=\"M17.41 7.96l-1.37-1.37c-.4-.4-.92-.59-1.43-.59-.52 0-1.04.2-1.43.59L10.3 9.45l-7.72 7.72c-.78.78-.78 2.05 0 2.83L4 21.41c.39.39.9.59 1.41.59.51 0 1.02-.2 1.41-.59l7.78-7.78 2.81-2.81c.8-.78.8-2.07 0-2.86zM5.41 20L4 18.59l7.72-7.72 1.47 1.35L5.41 20z\"/>\n",
" </svg>\n",
" </button>\n",
"\n",
"\n",
"\n",
" <div id=\"df-e1be8844-6d9f-4d35-9225-8233ce73b540\">\n",
" <button class=\"colab-df-quickchart\" onclick=\"quickchart('df-e1be8844-6d9f-4d35-9225-8233ce73b540')\"\n",
" title=\"Suggest charts.\"\n",
" style=\"display:none;\">\n",
"\n",
"<svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
" width=\"24px\">\n",
" <g>\n",
" <path d=\"M19 3H5c-1.1 0-2 .9-2 2v14c0 1.1.9 2 2 2h14c1.1 0 2-.9 2-2V5c0-1.1-.9-2-2-2zM9 17H7v-7h2v7zm4 0h-2V7h2v10zm4 0h-2v-4h2v4z\"/>\n",
" </g>\n",
"</svg>\n",
" </button>\n",
" </div>\n",
"\n",
"<style>\n",
" .colab-df-quickchart {\n",
" background-color: #E8F0FE;\n",
" border: none;\n",
" border-radius: 50%;\n",
" cursor: pointer;\n",
" display: none;\n",
" fill: #1967D2;\n",
" height: 32px;\n",
" padding: 0 0 0 0;\n",
" width: 32px;\n",
" }\n",
"\n",
" .colab-df-quickchart:hover {\n",
" background-color: #E2EBFA;\n",
" box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
" fill: #174EA6;\n",
" }\n",
"\n",
" [theme=dark] .colab-df-quickchart {\n",
" background-color: #3B4455;\n",
" fill: #D2E3FC;\n",
" }\n",
"\n",
" [theme=dark] .colab-df-quickchart:hover {\n",
" background-color: #434B5C;\n",
" box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
" filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
" fill: #FFFFFF;\n",
" }\n",
"</style>\n",
"\n",
" <script>\n",
" async function quickchart(key) {\n",
" const containerElement = document.querySelector('#' + key);\n",
" const charts = await google.colab.kernel.invokeFunction(\n",
" 'suggestCharts', [key], {});\n",
" }\n",
" </script>\n",
"\n",
" <script>\n",
"\n",
"function displayQuickchartButton(domScope) {\n",
" let quickchartButtonEl =\n",
" domScope.querySelector('#df-e1be8844-6d9f-4d35-9225-8233ce73b540 button.colab-df-quickchart');\n",
" quickchartButtonEl.style.display =\n",
" google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
"}\n",
"\n",
" displayQuickchartButton(document);\n",
" </script>\n",
" <style>\n",
" .colab-df-container {\n",
" display:flex;\n",
" flex-wrap:wrap;\n",
" gap: 12px;\n",
" }\n",
"\n",
" .colab-df-convert {\n",
" background-color: #E8F0FE;\n",
" border: none;\n",
" border-radius: 50%;\n",
" cursor: pointer;\n",
" display: none;\n",
" fill: #1967D2;\n",
" height: 32px;\n",
" padding: 0 0 0 0;\n",
" width: 32px;\n",
" }\n",
"\n",
" .colab-df-convert:hover {\n",
" background-color: #E2EBFA;\n",
" box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
" fill: #174EA6;\n",
" }\n",
"\n",
" [theme=dark] .colab-df-convert {\n",
" background-color: #3B4455;\n",
" fill: #D2E3FC;\n",
" }\n",
"\n",
" [theme=dark] .colab-df-convert:hover {\n",
" background-color: #434B5C;\n",
" box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
" filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
" fill: #FFFFFF;\n",
" }\n",
" </style>\n",
"\n",
" <script>\n",
" const buttonEl =\n",
" document.querySelector('#df-156e812e-ab5f-4817-9a7e-de912d4cc202 button.colab-df-convert');\n",
" buttonEl.style.display =\n",
" google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
"\n",
" async function convertToInteractive(key) {\n",
" const element = document.querySelector('#df-156e812e-ab5f-4817-9a7e-de912d4cc202');\n",
" const dataTable =\n",
" await google.colab.kernel.invokeFunction('convertToInteractive',\n",
" [key], {});\n",
" if (!dataTable) return;\n",
"\n",
" const docLinkHtml = 'Like what you see? Visit the ' +\n",
" '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
" + ' to learn more about interactive tables.';\n",
" element.innerHTML = '';\n",
" dataTable['output_type'] = 'display_data';\n",
" await google.colab.output.renderOutput(dataTable, element);\n",
" const docLink = document.createElement('div');\n",
" docLink.innerHTML = docLinkHtml;\n",
" element.appendChild(docLink);\n",
" }\n",
" </script>\n",
" </div>\n",
" </div>\n"
]
},
"metadata": {},
"execution_count": 32
}
]
},
{
"cell_type": "code",
"source": [
"color_map = {\n",
" \"hydrophobic\": [0.90, 0.10, 0.29],\n",
" \"hbond\": [0.26, 0.83, 0.96],\n",
" \"waterbridge\": [1.00, 0.88, 0.10],\n",
" \"saltbridge\": [0.67, 1.00, 0.76],\n",
" \"pistacking\": [0.75, 0.94, 0.27],\n",
" \"pication\": [0.27, 0.60, 0.56],\n",
" \"halogen\": [0.94, 0.20, 0.90],\n",
" \"metal\": [0.90, 0.75, 1.00],\n",
"}"
],
"metadata": {
"id": "w7Z3QByRQdWK"
},
"execution_count": 33,
"outputs": []
},
{
"cell_type": "code",
"source": [
"fig, axs = plt.subplots(nrows=2, ncols=4, figsize=(15, 2))\n",
"plt.subplots_adjust(hspace=1)\n",
"fig.suptitle(\"Colors for interaction types\", size=16, y=1.2)\n",
"\n",
"for ax, (interaction, color) in zip(fig.axes, color_map.items()):\n",
" ax.imshow(np.zeros((1, 5)), cmap=colors.ListedColormap(color_map[interaction]))\n",
" ax.set_title(interaction, loc=\"center\")\n",
" ax.set_axis_off()\n",
"plt.show()"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 254
},
"id": "Bf-ohyPeQfWF",
"outputId": "b175f70d-6b21-4419-f4d2-0252b4a699e3"
},
"execution_count": 34,
"outputs": [
{
"output_type": "display_data",
"data": {
"text/plain": [
"<Figure size 1500x200 with 8 Axes>"
],
"image/png": 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UlBzr3Ep7zoSFhWnQoEEaNGiQJGnLli168skntWXLFo0bN04jRoy4rXavV6ZMGe3bt8/W1xulp6fbbiG63fMoKMqVKydJ6tSpk1544YU72vacOXMkXVsryLpW0vUOHDjgUGadQfTf//5X6enpLp/1VKZMGR06dEi//PKLatWq5bDd+jfg4+Njm+WW32rUqKGWLVtq5cqVWrp0qY4ePaq0tDQ9+OCDN00e3uxzefjwYUnX1nySrj1Jz9fXVxkZGXr77bdv+amMd+NzCgDA3xW32gEACpTw8HDbo9WHDRuW65oqx48ft62pU7ZsWdsX1RkzZjjUNcbYyps1a5ZrX6xrvpw+fVpLlixx2J6RkaHPP/88z+3lxT333KP+/ftLuvZo+zshJiZGkpSUlOR0u/Xx8ZUrVy7wiSfrQs6ZmZlOtz/44IOSpLlz597xmUfWv8XQ0FCHbcePH9eKFSscykuWLKm6desqOzvbdp1zk9s53oz1vXb29y/9/3sdGRnpdA2sO+lWzmPIkCGSri0obl1ofODAgTfdZ/ny5U5vyf3mm2906tQpBQQEKCIiQtK1hcxbtWol6f8TiH+GKz6nAAD8XZF4AgAUOBMnTlSlSpWUkpKipk2bat26dQ51rly5ok8++UT169fX3r17beXWWS4jR47Ujh07bOXGGI0aNUrbt29XcHCwnnnmmVz74ePjY7vVZ9iwYUpNTbVtu3r1qoYMGaI//vhDFSpUyHER8ZwsXLhQ3333ncMaMVevXtW3334ryXmC43Y888wzCgwM1NatWzV69Gi7hMy2bds0atQoSdKLL754R47nStYZLNaFvG/UqVMn3XPPPdq8ebN69erldB2nM2fOaOrUqbec2LEusD19+nRduXLFVp6enq7Y2Filp6c73c/6VLvhw4dr/vz5Dtv37Nlj9zccEhIiLy8v/fHHH7e8mPWQIUPk4eGhRYsWafbs2Xbbli9frmnTpknSHZ8N5oz1vTpw4ICuXr1607pt27ZVpUqV9O2332rHjh0KDw+3JRFzkpGRoWeffVYZGRm2sqNHj2rYsGGSpH79+snHx8e2LT4+Xl5eXnrxxReVlJTkdH2mXbt2acGCBbbXd/NzCgDA3xW32gEACpzChQtr/fr1euSRR7R69WpFRkaqQoUKqlOnjgoVKqRjx45p8+bNOn/+vAIDA1W6dGnbvn379tWGDRs0a9YsNWzYUNHR0SpevLi2bt2qn3/+Wb6+vvrss89si5jnZsSIEfrhhx/0v//7v6pevbqaNWumgIAAbdy4Ub/++quKFi2quXPn3vIj1desWaP33ntPxYoVU/369VW8eHGdO3dO33//vY4fP64yZcropZdeuqU2c1KiRAl9+umnevjhhzV8+HDNmjVL9evX1/Hjx7VmzRplZmaqV69eeUrG5bfOnTtrxIgRev/997Vr1y6VK1dObm5u6tixozp27Cg3NzctWrRI7dq1U1JSkubNm6e6deuqfPnyunLlin755Rft3LlTWVlZiouLu6VZP0OHDtXMmTP1zTffqGLFimrcuLGuXr2qNWvWqFChQnrqqaeczmrq0qWL3njjDb322mvq1q2bqlWrprp16yojI0MHDx7Unj17lJiYaEtseXp6qmPHjpo3b57q1aunpk2b2hbY/uijj27ax9q1a2vSpEl69tln1aNHD40fP17VqlVTamqqNmzYIGOMEhIS1Lp161u46renfPnyatiwoX744QfVrl1bDRs2lI+Pj4oVK6Y333zTrq6bm5sGDhyooUOHSpL69+/v9Ol61+vZs6e++uorVaxYUZGRkbp06ZJWrVqlCxcu6L777nO4/a1BgwaaPXu27SmEr732mmrUqKGQkBCdPn1aO3fu1O+//65HHnlEDz30kKS7+zkFAOBvywAAUIAtXbrU9OzZ01SqVMn4+/sbT09PU7JkSdOqVSszYcIEc+rUKaf7ffbZZyYmJsYEBwcbT09PU65cORMXF2f27dvntH50dLSRZJKTkx22Xb161UyePNk0btzYBAQEGC8vLxMeHm4GDRpkfv/9d6ftSTI3+7/Zbdu2mVdeecU0bdrUlClTxnh5eZmQkBATERFhRo8ebU6ePJn7xblObGyskWQSExNzrLNnzx4TGxtrypYtazw9PU1wcLBp1qyZ+fzzz53Wj4+PN5JMfHz8LfXlejldh9DQUCPJpKSkON3vZuezcOFC06RJExMQEGAsFovTPl66dMlMnTrVNGvWzBQtWtR4eHiY4sWLm3r16pkBAwaYZcuW2dVPTEw0kkxsbOxNzyclJcU88cQTpnz58sbb29uEhoaafv36mT/++CPX67Vx40bz2GOPmTJlyhhPT09TpEgRU7duXfPSSy+Z1NRUu7qnTp0yffv2NeXLlzeenp4O1zG3/n7//femW7dupmTJksbDw8MULVrUtGvXzixfvtxp/dz+fvJ6fW6UmppqHn/8cVOqVCnj4eFhJJnQ0FCndffu3WskmUKFCpkzZ87k2Ob11/mXX34xjz32mClRooTx8vIylSpVMq+//rq5cOFCjvunpKSY5557ztSqVcv4+fkZHx8fExoaamJiYsybb75pDh48aKt7pz+nAAD8E1mM+Qs/egUAAAB/C6+99ppt4XbrLYHOJCQkaMSIEYqPj1dCQsLd6yAAALgtrPEEAACAfPXf//5XkyZNkpubm+12OwAA8PfAGk8AAADIF6+88oqOHDmilStXKi0tTf369bOtdQUAAP4eSDwBAAAgX3z++ef69ddfVbJkSQ0dOtRh0XEAAPDXxxpPAAAAAAAAcAnWeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeAIAAAAAAIBLkHgCAAAAAACAS5B4AgAAAAAAgEuQeHKRhIQEWSwWnTx50mXHOHz4sCwWi2bMmOGyY9yMK84xLCxM7du3z7Xe6tWrZbFYtHr16jt2bAB3T17jh8Vi0cCBA+9Sr/ImLCxMcXFx+d0NAH8j1jHd22+//afaiYuLU1hYWJ6Pl19jSAD5xzoGu5W6f/b7nsViUUJCwh3tG/5aSDwBAAAAufjss880YcKE/O4GANxxo0eP1qJFi/K7G/gb88jvDgC3IyoqShkZGfLy8srvrgAAgH+Azz77TLt27dLQoUPzuys5+vDDD5WdnZ3f3QDwFzN69Gh169ZNnTt3dkn7GRkZ8vAg9fBPxoynf4ALFy7kdxfuODc3N/n4+MjNjT9hAADw15Sdna1Lly796XasYz1PT095e3v/6fYA4M+6Pr75+PiQePqH41u7i6WlpSkuLk7BwcEKCgpSr169dPHiRUlSdHS06tat63S/qlWrqk2bNg7tBAUFKTg4WLGxsUpLS3PYLy4uTv7+/jp06JDatm2rgIAAPfHEE5KuDUqGDRumcuXKydvbW1WrVtXbb78tY4xdG9Y1VT799FNVrVpVPj4+ioiI0HfffXfL52iVmZmpkSNHKjw8XN7e3goLC9Orr76qy5cvO21z+fLlqlevnnx8fFSjRg0tWLDAbntOazxt2rRJbdu2VeHCheXn56c6derovffec3oMAPkvL/FDUp7i0bZt2/Tggw8qMDBQ/v7+atGihb7//nu7OjNmzJDFYtH69ev1/PPPKyQkRH5+furSpYtOnDhhV9cYo1GjRqls2bIqVKiQmjVrpt27d9/ZCwDgjvnpp59ksVi0ZMkSW9mPP/4oi8WiBg0a2NV98MEHde+990qSFi9erHbt2ql06dLy9vZWeHi4Ro4cqaysLFv9mJgYff3110pNTZXFYpHFYrFbS+ny5cuKj49XpUqV5O3trXLlyumll15yGOdcP8aqWbOmvL299e2339rVGT9+vEJDQ+Xr66vo6Gjt2rXLbvvNxnrO1njK6xhSkubOnasaNWrIx8dHtWrV0sKFC522mZ2drQkTJqhmzZry8fFRiRIl1LdvX505c8ZpuwD+vHPnzmno0KEKCwuTt7e3ihcvrlatWmnr1q2SpLVr1+rhhx9W+fLlbXHoueeeU0ZGxk3btVgsunDhgpKSkmzx7ca1LE+ePKnu3bsrMDBQRYsW1ZAhQxyS5jeLb87WeFq3bp3uuece+fj4KDw8XNOmTXPav4yMDA0ePFjFihVTQECAOnbsqCNHjjht88iRI3rqqadUokQJeXt7q2bNmvrkk09yubK4G0g7ulj37t1VoUIFjRkzRlu3btVHH32k4sWLa+zYserRo4eeeeYZ7dq1S7Vq1bLts2XLFu3fv1+vvfaapGtffjp16qR169apX79+ql69uhYuXKjY2Finx8zMzFSbNm3UtGlTvf322ypUqJCMMerYsaOSk5PVu3dv1atXT8uWLdOLL76oI0eOaPz48XZtrFmzRl988YUGDx4sb29vTZ48WQ888IA2b95s19fcztHq6aefVlJSkrp166Zhw4Zp06ZNGjNmjPbu3auFCxfatXfgwAE98sgj6tevn2JjY5WYmKiHH35Y3377rVq1apXjtV6xYoXat2+vUqVKaciQISpZsqT27t2rr776SkOGDMnbGwbgrspL/MhLPNq9e7ciIyMVGBiol156SZ6enpo2bZpiYmK0Zs0a2xdMq0GDBqlw4cKKj4/X4cOHNWHCBA0cOFBffPGFrc7rr7+uUaNGqW3btmrbtq22bt2q1q1b68qVK3fn4gC4JbVq1VJwcLC+++47dezYUdK1L2Jubm7asWOHzp49q8DAQGVnZ2vDhg3q06ePpGsJaX9/fz3//PPy9/fXqlWr9Prrr+vs2bN66623JEnDhw9Xenq6fv/9d9uYyd/fX9K1JEzHjh21bt069enTR9WrV9fOnTs1fvx47d+/32HdlFWrVmnOnDkaOHCgihUrZpfUmTlzps6dO6cBAwbo0qVLeu+999S8eXPt3LlTJUqUsNVzNtZz5lbGkF9//bUeeeQR1a5dW2PGjNGZM2fUu3dvlSlTxqFu3759NWPGDPXq1UuDBw9WSkqKPvjgA23btk3r16+Xp6dnHt81AHnVr18/zZs3TwMHDlSNGjV06tQprVu3Tnv37lWDBg00d+5cXbx4Uc8++6yKFi2qzZs3a+LEifr99981d+7cHNudNWuWnn76aTVq1MgWF8PDw+3qdO/eXWFhYRozZoy+//57vf/++zpz5oxmzpxpV+9m8e16O3fuVOvWrRUSEqKEhARlZmYqPj7eLs5ZxcXFac6cOerRo4caN26sNWvWqF27dg71jh07psaNG9sSYCEhIVq6dKl69+6ts2fPFujbpP8RDFwiPj7eSDJPPfWUXXmXLl1M0aJFjTHGpKWlGR8fH/Pyyy/b1Rk8eLDx8/Mz58+fN8YYs2jRIiPJjBs3zlYnMzPTREZGGkkmMTHRVh4bG2skmVdeecWuTWsbo0aNsivv1q2bsVgs5uDBg7YySUaS+eGHH2xlqampxsfHx3Tp0uWWztEYY7Zv324kmaefftqu3gsvvGAkmVWrVtnKQkNDjSQzf/58W1l6eropVaqUqV+/vq0sOTnZSDLJycm261GhQgUTGhpqzpw5Y3ec7OxsA6BgyWv8yGs86ty5s/Hy8jKHDh2ylR09etQEBASYqKgoW1liYqKRZFq2bGkXG5577jnj7u5u0tLSjDHGHD9+3Hh5eZl27drZ1Xv11VeNJBMbG/vnLwKAO65du3amUaNGttcPPfSQeeihh4y7u7tZunSpMcaYrVu3Gklm8eLFxhhjLl686NBO3759TaFChcylS5fs2g4NDXWoO2vWLOPm5mbWrl1rVz516lQjyaxfv95WJsm4ubmZ3bt329VNSUkxkoyvr6/5/fffbeWbNm0yksxzzz1nK8tprGfddn0fb2UMWbt2bVO2bFlz7tw5W9nq1auNJLs2165daySZTz/91O7Y3377rdNyAHdGUFCQGTBgQI7bncWyMWPGGIvFYlJTU21l1jHY9fz8/JyObax1O3bsaFfev39/I8ns2LHDVpZTfLNui4+Pt73u3Lmz8fHxsevXnj17jLu7u13ffvzxRyPJDB061K69uLg4hzZ79+5tSpUqZU6ePGlX99FHHzVBQUFOrw/uHm61c7F+/frZvY6MjNSpU6d09uxZBQUFqVOnTvrPf/5ju90tKytLX3zxhTp37iw/Pz9J0jfffCMPDw89++yztnbc3d01aNCgHI97fV1rG+7u7ho8eLBd+bBhw2SM0dKlS+3K77vvPkVERNhely9fXp06ddKyZcvspp7ndo7WY0vS888/73Bs6dovbNcrXbq0unTpYnsdGBionj17atu2bfrjjz+cnu+2bduUkpKioUOHKjg42G4bj+QECq7c4oeUezzKysrS8uXL1blzZ1WsWNFWr1SpUnr88ce1bt06u/YkqU+fPnaxITIyUllZWUpNTZUkrVy5UleuXNGgQYPs6vFrGVCwRUZGauvWrbY1j9atW6e2bduqXr16Wrt2raRrs6AsFouaNm0qSfL19bXtf+7cOZ08eVKRkZG6ePGi9u3bl+sx586dq+rVq6tatWo6efKk7V/z5s0lScnJyXb1o6OjVaNGDadtde7c2W6GUaNGjXTvvffaxlLXu3Gs50xex5BHjx7Vzp071bNnT9tMLmtfa9eu7XC+QUFBatWqld35RkREyN/f3+F8AdwZwcHB2rRpk44ePep0+/Wx7MKFCzp58qTuv/9+GWO0bdu2P3XsAQMG2L22xpAbY9PN4ptVVlaWli1bps6dO6t8+fK28urVq9stNSPJdqte//79nR7fyhij+fPnq0OHDjLG2MWmNm3aKD093XZLIvIHiScXu/7DJEmFCxeWJNs98D179tSvv/5qGwytXLlSx44dU48ePWz7pKamqlSpUnYDAenaOlDOeHh4qGzZsnZlqampKl26tAICAuzKq1evbtt+vcqVKzu0W6VKFV28eNFhHZTczjE1NVVubm6qVKmSXb2SJUsqODjY4diVKlVySBZVqVJFknT48GGHfknSoUOHJMnhNkAABVtu8UPKPR6dOHFCFy9edBoTq1evruzsbP3222+3dFxrXLrx2CEhIba6AAqeyMhIZWZmauPGjfr55591/PhxRUZGKioqyi7xVKNGDRUpUkTStVt1u3TpoqCgIAUGBiokJERPPvmkJCk9PT3XYx44cEC7d+9WSEiI3T/r2OX48eN29StUqJBjWznFuxvHP87Ges7kdQxpjXk3jtWclR04cEDp6ekqXry4wzmfP3/e4XwB3Bnjxo3Trl27VK5cOTVq1EgJCQn65ZdfbNt//fVXxcXFqUiRIvL391dISIiio6Ml5S2W3cyNsSk8PFxubm4Oselm8c3qxIkTysjIcBrvnMUmNzc3h3ZvjEsnTpxQWlqapk+f7hCXevXqJckxFuPuYo0nF3N3d3dabp3h1KZNG5UoUUKzZ89WVFSUZs+erZIlS6ply5a3fUxvb++7+rS33M7RiplHAG6U1/jxdzkuANdq2LChfHx89N1336l8+fIqXry4qlSposjISE2ePFmXL1/W2rVrbTOr09LSFB0drcDAQP373/9WeHi4fHx8tHXrVr388svKzs7O9ZjZ2dmqXbu23n33Xafby5UrZ/f6+lkJt+tuj/Wul52dreLFi+vTTz91uj0kJOQu9wj4Z+jevbsiIyO1cOFCLV++XG+99ZbGjh2rBQsWqHXr1mrVqpVOnz6tl19+WdWqVZOfn5+OHDmiuLi4PMWyW5HT97o7Ed9uh/X8nnzyyRzXQa5Tp87d7BJuQOIpn7m7u+vxxx/XjBkzNHbsWC1atEjPPPOM3Zei0NBQ/e///q/Onz9v94vVzz//nOfjhIaGauXKlTp37pzdrCfrFPLQ0FC7+gcOHHBoY//+/SpUqNAtDyhCQ0OVnZ2tAwcO2GZYSdcWgEtLS3M49sGDB2WMsQto+/fvl6QcF6izLoC3a9euP5W0A1Dw5CUeFSpUyGlM3Ldvn9zc3By++OXGGpcOHDhgd/veiRMneGoTUIB5eXmpUaNGWrt2rcqXL6/IyEhJ12ZCXb58WZ9++qmOHTumqKgoSdeeknvq1CktWLDAViZJKSkpDm3n9EUrPDxcO3bsUIsWLf70j2w5xbucxj+5yesY0hrzDh486NDGjWXh4eFauXKlmjRpkm9fMoF/qlKlSql///7q37+/jh8/rgYNGuiNN95QqVKltH//fiUlJalnz562+itWrMhTu7nFrgMHDtjNOjp48KCys7NvKzaFhITI19fXabxzFpuys7OVkpJiN0PqxrgUEhKigIAAZWVl8V2wgOJWuwKgR48eOnPmjPr27avz58/bpndbtW3bVpmZmZoyZYqtLCsrSxMnTszzMdq2bausrCx98MEHduXjx4+XxWLRgw8+aFe+ceNGu/tgf/vtNy1evFitW7fOcabAzY4tSRMmTLArt/4yeONTCY4ePWr3pLuzZ89q5syZqlevnkqWLOn0GA0aNFCFChU0YcIEh0cEM4MB+GvLLR65u7urdevWWrx4sd2U72PHjumzzz5T06ZNFRgYeEvHbNmypTw9PTVx4kS7GHJjHANQ8ERGRmrTpk1KTk62JZ6KFSum6tWr256YaS23jmmu/5xfuXJFkydPdmjXz8/P6e0q3bt315EjR/Thhx86bMvIyLCtN5UXixYt0pEjR2yvN2/erE2bNjmM0/Iqr2PI0qVLq1atWpo5c6bOnz9vK1+zZo127txpV7d79+7KysrSyJEjHY6XmZnpMA4D8OdlZWU5xJ/ixYurdOnSunz5stNYZozRe++9l6f2/fz8bvrZnTRpkt1rawy5ndjk7u6uNm3aaNGiRfr1119t5Xv37tWyZcvs6lrXfLoxJt8Yw9zd3dW1a1fNnz9fu3btcjjmjUvF4O5jxlMBUL9+fdWqVcu2OGWDBg3stnfo0EFNmjTRK6+8osOHD6tGjRpasGDBLd2r26FDBzVr1kzDhw/X4cOHVbduXS1fvlyLFy/W0KFDHR6ZWatWLbVp08bu8eWSNGLEiFs+v7p16yo2NlbTp0+3TWnfvHmzkpKS1LlzZzVr1syufpUqVdS7d29t2bJFJUqU0CeffKJjx44pMTExx2O4ublpypQp6tChg+rVq6devXqpVKlS2rdvn3bv3u0QxAD8deQlHo0aNUorVqxQ06ZN1b9/f3l4eGjatGm6fPmyxo0bd8vHDAkJ0QsvvKAxY8aoffv2atu2rbZt26alS5eqWLFid+zcANx5kZGReuONN/Tbb7/ZEkySFBUVpWnTpiksLMy2PtL999+vwoULKzY2VoMHD5bFYtGsWbOc/mgVERGhL774Qs8//7zuuece+fv7q0OHDurRo4fmzJmjfv36KTk5WU2aNFFWVpb27dunOXPmaNmyZWrYsGGe+l6pUiU1bdpUzz77rC5fvqwJEyaoaNGieumll27rWtzKGHL06NHq1KmTmjRpol69eunMmTP64IMPVKtWLbtkVHR0tPr27asxY8Zo+/btat26tTw9PXXgwAHNnTtX7733nrp163Zb/QXg3Llz51S2bFl169ZNdevWlb+/v1auXKktW7bonXfeUbVq1RQeHq4XXnhBR44cUWBgoObPn5/nWdoRERFauXKl3n33XZUuXVoVKlTQvffea9uekpKijh076oEHHtDGjRs1e/ZsPf7446pbt+5tnc+IESP07bffKjIyUv3791dmZqYmTpyomjVr6qeffrLrV9euXTVhwgSdOnVKjRs31po1a2x3w1w/U+vNN99UcnKy7r33Xj3zzDOqUaOGTp8+ra1bt2rlypU6ffr0bfUVd8jdf5DeP4P10ZMnTpywK7c+yjslJcWufNy4cUa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},
"metadata": {}
}
]
},
{
"cell_type": "code",
"source": [
"def show_interactions_3d(\n",
" pdb_id, selected_site_interactions, highlight_interaction_colors=color_map\n",
"):\n",
" \"\"\"\n",
" 3D visualization of protein-ligand interactions.\n",
"\n",
" Parameters\n",
" ----------\n",
" pdb_id : str\n",
" The pdb ID of interest.\n",
" selected_site_interactions : dict\n",
" Precaluclated interactions from PLIP for the selected site\n",
" highlight_interaction_colors : dict\n",
" The colors used to highlight the different interaction types.\n",
"\n",
" Returns\n",
" -------\n",
" NGL viewer with explicit interactions given by PLIP.\n",
" \"\"\"\n",
"\n",
" # Create NGLviewer\n",
" viewer = nv.NGLWidget(height=\"600px\", default=True, gui=True)\n",
" # Add protein\n",
" prot_component = viewer.add_pdbid(pdb_id)\n",
" # Add the ligands\n",
" viewer.add_representation(repr_type=\"ball+stick\", selection=\"hetero and not water\")\n",
"\n",
" interacting_residues = []\n",
" for interaction_type, interaction_list in selected_site_interactions.items():\n",
" color = highlight_interaction_colors[interaction_type]\n",
" if len(interaction_list) == 1:\n",
" continue\n",
" df_interactions = pd.DataFrame.from_records(\n",
" interaction_list[1:], columns=interaction_list[0]\n",
" )\n",
" for _, interaction in df_interactions.iterrows():\n",
" name = interaction_type\n",
" # add cylinder between ligand and protein coordinate\n",
" viewer.shape.add_cylinder(\n",
" interaction[\"LIGCOO\"],\n",
" interaction[\"PROTCOO\"],\n",
" color,\n",
" [0.1],\n",
" name,\n",
" )\n",
" interacting_residues.append(interaction[\"RESNR\"])\n",
" # Display interacting residues\n",
" res_sele = \" or \".join([f\"({r} and not _H)\" for r in interacting_residues])\n",
" res_sele_nc = \" or \".join([f\"({r} and ((_O) or (_N) or (_S)))\" for r in interacting_residues])\n",
" prot_component.add_ball_and_stick(sele=res_sele, colorScheme=\"chainindex\", aspectRatio=1.5)\n",
" prot_component.add_ball_and_stick(sele=res_sele_nc, colorScheme=\"element\", aspectRatio=1.5)\n",
" # Center on ligand\n",
" viewer.center(\"ligand\")\n",
" return viewer"
],
"metadata": {
"id": "JWN3G_xaQh0i"
},
"execution_count": 35,
"outputs": []
},
{
"cell_type": "code",
"source": [
"viewer_3d = show_interactions_3d(pdb_id, interactions_by_site[selected_site])\n",
"viewer_3d"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 617,
"referenced_widgets": [
"009b581b4fd344f091b07e360a97231a",
"fd45abe986234541b0f99aa800f8b66b",
"9d6c96023d4e4aaa8998d0857144235d",
"d609e68d5dcd49fd9939162be5e347d7",
"40be59db38544bb3982393a401aa2d3c",
"7ba22243b9954849b97bb5a4d9ef79bb",
"ca2eb4b4e33344799c64b6e75b8d5ee6",
"1d12ee3f1561428aa7e975adb6b9f24f",
"d96dcceae29c4057b89807ff09cddc0a",
"7217159a7e8e4473b8bf914aa7dac37c",
"39deb0fdaa564bec9f774b918611a6d8",
"9dacb9ab1e9640b6858e7c750393d619",
"df4b05358b2f4f508bc6033208c02efd",
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},
"id": "euEFO7hLQkEU",
"outputId": "32ebd856-775e-4f34-9de7-d1f51c1ffe20"
},
"execution_count": 36,
"outputs": [
{
"output_type": "display_data",
"data": {
"text/plain": [
"NGLWidget()"
],
"application/vnd.jupyter.widget-view+json": {
"version_major": 2,
"version_minor": 0,
"model_id": "009b581b4fd344f091b07e360a97231a"
}
},
"metadata": {
"application/vnd.jupyter.widget-view+json": {
"colab": {
"custom_widget_manager": {
"url": "https://ssl.gstatic.com/colaboratory-static/widgets/colab-cdn-widget-manager/b3e629b1971e1542/manager.min.js"
}
}
}
}
},
{
"output_type": "display_data",
"data": {
"text/plain": [
"Tab(children=(Box(children=(Box(children=(Box(children=(Label(value='step'), IntSlider(value=1, min=-100)), la…"
],
"application/vnd.jupyter.widget-view+json": {
"version_major": 2,
"version_minor": 0,
"model_id": "8df7f8d02e9040df972582d41ba2a3da"
}
},
"metadata": {
"application/vnd.jupyter.widget-view+json": {
"colab": {
"custom_widget_manager": {
"url": "https://ssl.gstatic.com/colaboratory-static/widgets/colab-cdn-widget-manager/b3e629b1971e1542/manager.min.js"
}
}
}
}
}
]
}
]
}